Mercurial > repos > chemteam > ambertools_parmchk2
changeset 14:ecc43bf27a49 draft default tip
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
| author | chemteam |
|---|---|
| date | Thu, 27 Jan 2022 17:19:33 +0000 |
| parents | 0c0104b3d5da |
| children | |
| files | macros.xml test-data/ZAFF.frcmod test-data/ZAFF.prep test-data/leap_testfile.txt test-data/sarscov2_helicase_ZincBindingDomain.pdb |
| diffstat | 5 files changed, 4600 insertions(+), 17 deletions(-) [+] |
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--- a/macros.xml Tue Nov 30 09:59:22 2021 +0000 +++ b/macros.xml Thu Jan 27 17:19:33 2022 +0000 @@ -1,23 +1,582 @@ <macros> - <token name="@TOOL_VERSION@">21.10</token> - <xml name="requirements"> - <requirements> - <requirement type="package" version="@TOOL_VERSION@">ambertools</requirement> - <yield/> - </requirements> - </xml> - <xml name="citations"> - <citations> - <citation type="doi">10.1002/jcc.20290</citation> - <citation type="bibtex"> + <token name="@TOOL_VERSION@">21.10</token> + <xml name="requirements"> + <requirements> + <requirement type="package" version="@TOOL_VERSION@">ambertools</requirement> + <yield/> + </requirements> + </xml> + <xml name="builtin_amberfiles"> + <param name="arg_filename" type="select" label="File"> + <option value="epASN.prepin">epASN.prepin</option> + <option value="epACE.prepin">epACE.prepin</option> + <option value="GLYCAM_06j-1.prep">GLYCAM_06j-1.prep</option> + <option value="toyrna.in">toyrna.in</option> + <option value="epTRP.prepin">epTRP.prepin</option> + <option value="epSER.prepin">epSER.prepin</option> + <option value="epALA.prepin">epALA.prepin</option> + <option value="epASP.prepin">epASP.prepin</option> + <option value="amino12.in">amino12.in</option> + <option value="amino10.in">amino10.in</option> + <option value="epPHE.prepin">epPHE.prepin</option> + <option value="uni_amino03.in">uni_amino03.in</option> + <option value="aminoct12.in">aminoct12.in</option> + <option value="epTHR.prepin">epTHR.prepin</option> + <option value="uni_aminoct03.in">uni_aminoct03.in</option> + <option value="epNME.prepin">epNME.prepin</option> + <option value="chcl3.in">chcl3.in</option> + <option value="all_aminont03.in">all_aminont03.in</option> + <option value="epTYR.prepin">epTYR.prepin</option> + <option value="epVAL.prepin">epVAL.prepin</option> + <option value="epGLU.prepin">epGLU.prepin</option> + <option value="meoh.in">meoh.in</option> + <option value="all_aminoct03.in">all_aminoct03.in</option> + <option value="epHID.prepin">epHID.prepin</option> + <option value="all_amino03.in">all_amino03.in</option> + <option value="aminont10.in">aminont10.in</option> + <option value="epLEU.prepin">epLEU.prepin</option> + <option value="GLYCAM_lipids_06h.prep">GLYCAM_lipids_06h.prep</option> + <option value="GLYCAM_06EPb.prep">GLYCAM_06EPb.prep</option> + <option value="epILE.prepin">epILE.prepin</option> + <option value="epHIE.prepin">epHIE.prepin</option> + <option value="aminoct10.in">aminoct10.in</option> + <option value="epCYS.prepin">epCYS.prepin</option> + <option value="epGLN.prepin">epGLN.prepin</option> + <option value="epLYS.prepin">epLYS.prepin</option> + <option value="epARG.prepin">epARG.prepin</option> + <option value="epGLY.prepin">epGLY.prepin</option> + <option value="nma.in">nma.in</option> + <option value="uni_aminont03.in">uni_aminont03.in</option> + <option value="nucleic10.in">nucleic10.in</option> + <option value="epMET.prepin">epMET.prepin</option> + <option value="dna_nuc94-bsc0_chiOl4-ezOL1.in">dna_nuc94-bsc0_chiOl4-ezOL1.in</option> + <option value="aminont12.in">aminont12.in</option> + <option value="protonated_nucleic/RGE_noP.pdb">protonated_nucleic/RGE_noP.pdb</option> + <option value="protonated_nucleic/DA+_noP.pdb">protonated_nucleic/DA+_noP.pdb</option> + <option value="protonated_nucleic/DC+.pdb">protonated_nucleic/DC+.pdb</option> + <option value="protonated_nucleic/RC+_noP.pdb">protonated_nucleic/RC+_noP.pdb</option> + <option value="protonated_nucleic/DC+_noP.pdb">protonated_nucleic/DC+_noP.pdb</option> + <option value="protonated_nucleic/RC+.pdb">protonated_nucleic/RC+.pdb</option> + <option value="protonated_nucleic/RGE.pdb">protonated_nucleic/RGE.pdb</option> + <option value="protonated_nucleic/DTE_noP.pdb">protonated_nucleic/DTE_noP.pdb</option> + <option value="protonated_nucleic/DGE_noP.pdb">protonated_nucleic/DGE_noP.pdb</option> + <option value="protonated_nucleic/RG-.pdb">protonated_nucleic/RG-.pdb</option> + <option value="protonated_nucleic/RU-_noP.pdb">protonated_nucleic/RU-_noP.pdb</option> + <option value="protonated_nucleic/DT-_noP.pdb">protonated_nucleic/DT-_noP.pdb</option> + <option value="protonated_nucleic/RA+_noP.pdb">protonated_nucleic/RA+_noP.pdb</option> + <option value="protonated_nucleic/DA+.pdb">protonated_nucleic/DA+.pdb</option> + <option value="protonated_nucleic/RUE_noP.pdb">protonated_nucleic/RUE_noP.pdb</option> + <option value="protonated_nucleic/DTE.pdb">protonated_nucleic/DTE.pdb</option> + <option value="protonated_nucleic/DT-.pdb">protonated_nucleic/DT-.pdb</option> + <option value="protonated_nucleic/DG-.pdb">protonated_nucleic/DG-.pdb</option> + <option value="protonated_nucleic/RG-_noP.pdb">protonated_nucleic/RG-_noP.pdb</option> + <option value="protonated_nucleic/DG-_noP.pdb">protonated_nucleic/DG-_noP.pdb</option> + <option value="protonated_nucleic/DGE.pdb">protonated_nucleic/DGE.pdb</option> + <option value="protonated_nucleic/RU-.pdb">protonated_nucleic/RU-.pdb</option> + <option value="protonated_nucleic/RA+.pdb">protonated_nucleic/RA+.pdb</option> + <option value="protonated_nucleic/RUE.pdb">protonated_nucleic/RUE.pdb</option> + <option value="oldff/all_amino02.r1.in">oldff/all_amino02.r1.in</option> + <option value="oldff/all.in">oldff/all.in</option> + <option value="oldff/all_amino02.in">oldff/all_amino02.in</option> + <option value="oldff/opls_unict.in">oldff/opls_unict.in</option> + <option value="oldff/unint.in">oldff/unint.in</option> + <option value="oldff/all_aminoct94.in">oldff/all_aminoct94.in</option> + <option value="oldff/protein.amberua.in">oldff/protein.amberua.in</option> + <option value="oldff/protein.amberua.N.in">oldff/protein.amberua.N.in</option> + <option value="oldff/all_amino02EP.in">oldff/all_amino02EP.in</option> + <option value="oldff/all_aminont02EP.in">oldff/all_aminont02EP.in</option> + <option 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value="frcmod.ROC-RNA">frcmod.ROC-RNA</option> + <option value="frcmod.constph">frcmod.constph</option> + <option value="frcmod.ionsjc_spce">frcmod.ionsjc_spce</option> + <option value="frcmod.ions234lm_hfe_tip4pew">frcmod.ions234lm_hfe_tip4pew</option> + <option value="frcmod.shaw">frcmod.shaw</option> + <option value="frcmod.nma">frcmod.nma</option> + <option value="frcmod.ions1lm_iod">frcmod.ions1lm_iod</option> + <option value="parm91X.ua.dat">parm91X.ua.dat</option> + <option value="frcmod.ionsjc_tip3p">frcmod.ionsjc_tip3p</option> + <option value="frcmod.ions234lm_iod_tip3p">frcmod.ions234lm_iod_tip3p</option> + <option value="frcmod.ff12SB">frcmod.ff12SB</option> + <option value="frcmod.conste">frcmod.conste</option> + <option value="lj_1264_pol.dat">lj_1264_pol.dat</option> + <option value="frcmod.ions234lm_126_tip4pew">frcmod.ions234lm_126_tip4pew</option> + <option value="frcmod.fb15">frcmod.fb15</option> + <option value="frcmod.ionslm_126_fb3">frcmod.ionslm_126_fb3</option> + <option value="frcmod.phosaa19SB">frcmod.phosaa19SB</option> + <option value="frcmod.ff02pol.r1">frcmod.ff02pol.r1</option> + <option value="frcmod.ions1lm_1264_tip4pew">frcmod.ions1lm_1264_tip4pew</option> + <option value="frcmod.ff99SB">frcmod.ff99SB</option> + <option value="frcmod.tip3pfb">frcmod.tip3pfb</option> + <option value="frcmod.tip3p">frcmod.tip3p</option> + <option value="frcmod.meoh">frcmod.meoh</option> + <option value="GLYCAM_06EPb.dat">GLYCAM_06EPb.dat</option> + <option value="nucgen.dat">nucgen.dat</option> + <option value="frcmod.tip3pf">frcmod.tip3pf</option> + <option value="frcmod.opc">frcmod.opc</option> + <option value="frcmod.ff19SB_XXX">frcmod.ff19SB_XXX</option> + <option value="frcmod.tip4pew">frcmod.tip4pew</option> + <option value="frcmod.ff99SB14">frcmod.ff99SB14</option> + <option value="frcmod.pol3">frcmod.pol3</option> + <option value="frcmod.ff19SB">frcmod.ff19SB</option> + <option value="frcmod.ions234lm_hfe_spce">frcmod.ions234lm_hfe_spce</option> + <option value="frcmod.ionslm_iod_fb3">frcmod.ionslm_iod_fb3</option> + <option value="toyrna.dat">toyrna.dat</option> + <option value="frcmod.parmbsc0">frcmod.parmbsc0</option> + <option value="frcmod.ff14SB">frcmod.ff14SB</option> + <option value="frcmod.tip4pd">frcmod.tip4pd</option> + <option value="frcmod.ff03ua">frcmod.ff03ua</option> + <option value="frcmod.ionslm_hfe_opc3">frcmod.ionslm_hfe_opc3</option> + <option value="opls_parm.dat">opls_parm.dat</option> + <option value="frcmod.ionslm_hfe_fb3">frcmod.ionslm_hfe_fb3</option> + <option value="frcmod.ff99SBnmr">frcmod.ff99SBnmr</option> + <option value="frcmod.ions1lm_1264_tip3p">frcmod.ions1lm_1264_tip3p</option> + <option value="frcmod.opc3">frcmod.opc3</option> + <option value="frcmod.urea">frcmod.urea</option> + <option value="frcmod.phosaa10">frcmod.phosaa10</option> + <option value="parmAM1.dat">parmAM1.dat</option> + <option value="frcmod.ROC-RNA_const">frcmod.ROC-RNA_const</option> + <option value="frcmod.ionslm_hfe_opc">frcmod.ionslm_hfe_opc</option> + <option value="frcmod.parmbsc1">frcmod.parmbsc1</option> + <option value="parm91.dat">parm91.dat</option> + <option value="frcmod.tip5p">frcmod.tip5p</option> + <option value="frcmod.ionslm_126_opc">frcmod.ionslm_126_opc</option> + <option value="parm10.dat">parm10.dat</option> + <option value="parm19ipq.dat">parm19ipq.dat</option> + <option value="amberdyes.dat">amberdyes.dat</option> + <option value="lipid17.dat">lipid17.dat</option> + <option value="frcmod.ionslm_iod_opc3">frcmod.ionslm_iod_opc3</option> + <option value="frcmod.ions234lm_1264_tip4pew">frcmod.ions234lm_1264_tip4pew</option> + <option value="frcmod.chcl3">frcmod.chcl3</option> + <option value="frcmod.parmCHI_YIL">frcmod.parmCHI_YIL</option> + <option value="frcmod.ionslm_1264_fb3">frcmod.ionslm_1264_fb3</option> + <option value="frcmod.ions1lm_126_spce">frcmod.ions1lm_126_spce</option> + <option value="GLYCAM_06j.dat">GLYCAM_06j.dat</option> + <option value="frcmod.ff15ipq-m">frcmod.ff15ipq-m</option> + <option value="parm99EP.dat">parm99EP.dat</option> + <option value="parm94.dat">parm94.dat</option> + <option value="parm98.dat">parm98.dat</option> + <option value="frcmod.dc4">frcmod.dc4</option> + <option value="frcmod.spce">frcmod.spce</option> + <option value="frcmod.phosaa14SB">frcmod.phosaa14SB</option> + <option value="music.dat">music.dat</option> + <option value="parm15ipq_10.3.dat">parm15ipq_10.3.dat</option> + <option value="frcmod.ions234lm_126_spce">frcmod.ions234lm_126_spce</option> + <option value="frcmod.ions_charmm22">frcmod.ions_charmm22</option> + <option value="frcmod.spceb">frcmod.spceb</option> + <option value="frcmod.ionslm_iod_fb4">frcmod.ionslm_iod_fb4</option> + <option value="frcmod.ionslm_126_fb4">frcmod.ionslm_126_fb4</option> + <option value="frcmod.chiOL4">frcmod.chiOL4</option> + <option value="gaff.dat">gaff.dat</option> + <option value="lipid11.dat">lipid11.dat</option> + <option value="all_modrna08.frcmod">all_modrna08.frcmod</option> + <option value="frcmod.ions1lm_1264_spce">frcmod.ions1lm_1264_spce</option> + <option value="frcmod.ions234lm_1264_tip3p">frcmod.ions234lm_1264_tip3p</option> + <option value="frcmod.ff99SBildn">frcmod.ff99SBildn</option> + <option value="frcmod.ions1lm_126_tip3p">frcmod.ions1lm_126_tip3p</option> + <option value="frcmod.ff14SBmodAA">frcmod.ff14SBmodAA</option> + <option value="parm14ipq.dat">parm14ipq.dat</option> + <option value="gaff2.dat">gaff2.dat</option> + <option value="frcmod.ions234lm_1264_spce">frcmod.ions234lm_1264_spce</option> + <option value="frcmod.ionslm_1264_fb4">frcmod.ionslm_1264_fb4</option> + <option value="frcmod.ions234lm_iod_tip4pew">frcmod.ions234lm_iod_tip4pew</option> + <option value="frcmod.ionsff99_tip3p">frcmod.ionsff99_tip3p</option> + <option value="frcmod.vdWall">frcmod.vdWall</option> + <option value="frcmod.ions234lm_126_tip3p">frcmod.ions234lm_126_tip3p</option> + <option value="frcmod.parmbsc0_ezOL1">frcmod.parmbsc0_ezOL1</option> + <option value="frcmod.ionslm_126_opc3">frcmod.ionslm_126_opc3</option> + <option value="parm99.dat">parm99.dat</option> + <option value="frcmod.ff03">frcmod.ff03</option> + <option value="parmPM3.dat">parmPM3.dat</option> + <option value="parm96.dat">parm96.dat</option> + <option value="lipid14.dat">lipid14.dat</option> + <option value="frcmod.ionslm_1264_opc">frcmod.ionslm_1264_opc</option> + <option value="parm91X.dat">parm91X.dat</option> + <option value="frcmod.DNA.OL15">frcmod.DNA.OL15</option> + <option value="frcmod.ions1lm_126_tip4pew">frcmod.ions1lm_126_tip4pew</option> + <option value="parm19.dat">parm19.dat</option> + <option value="frcmod.ionsjc_tip4pew">frcmod.ionsjc_tip4pew</option> + <option value="frcmod.ionslm_hfe_fb4">frcmod.ionslm_hfe_fb4</option> + <option value="frcmod.ff99bsc0CG">frcmod.ff99bsc0CG</option> + <option value="frcmod.tip4p">frcmod.tip4p</option> + <option value="GLYCAM_06h.dat">GLYCAM_06h.dat</option> + <option value="frcmod.ions234lm_iod_spce">frcmod.ions234lm_iod_spce</option> + <option value="frcmod.ff19SBmodAA">frcmod.ff19SBmodAA</option> + <option value="frcmod.protonated_nucleic">frcmod.protonated_nucleic</option> + <option value="frcmod.RNA.LJbb">frcmod.RNA.LJbb</option> + <option value="opls.info">opls.info</option> + <option value="frcmod.phmd">frcmod.phmd</option> + <option value="frcmod.ionslm_1264_opc3">frcmod.ionslm_1264_opc3</option> + <option value="frcmod.ions234lm_hfe_tip3p">frcmod.ions234lm_hfe_tip3p</option> + <option value="frcmod.ionslm_iod_opc">frcmod.ionslm_iod_opc</option> + <option value="frcmod.qspcfw">frcmod.qspcfw</option> + <option value="frcmod.xFPchromophores">frcmod.xFPchromophores</option> + <option value="__pycache__/validate_torsions.cpython-39.pyc">__pycache__/validate_torsions.cpython-39.pyc</option> + <option value="leaprc.phosaa10">leaprc.phosaa10</option> + <option value="leaprc.protein.ff15ipq">leaprc.protein.ff15ipq</option> + <option value="leaprc.phosaa19SB">leaprc.phosaa19SB</option> + <option value="leaprc.protein.ff14SB">leaprc.protein.ff14SB</option> + <option value="leaprc.water.fb4">leaprc.water.fb4</option> + <option value="leaprc.protein.ff19SB_modAA">leaprc.protein.ff19SB_modAA</option> + <option value="leaprc.DNA.bsc1">leaprc.DNA.bsc1</option> + <option value="leaprc.GLYCAM_06EPb">leaprc.GLYCAM_06EPb</option> + <option value="leaprc.amberdyes">leaprc.amberdyes</option> + <option value="leaprc.protein.ff15ipq-vac">leaprc.protein.ff15ipq-vac</option> + <option value="leaprc.mimetic.ff15ipq">leaprc.mimetic.ff15ipq</option> + <option value="leaprc.protein.ff03ua">leaprc.protein.ff03ua</option> + <option value="leaprc.gaff2">leaprc.gaff2</option> + <option value="leaprc.gaff">leaprc.gaff</option> + <option value="leaprc.water.tip3p">leaprc.water.tip3p</option> + <option value="leaprc.protein.fb15">leaprc.protein.fb15</option> + <option value="leaprc.RNA.YIL">leaprc.RNA.YIL</option> + <option value="leaprc.water.tip4pd">leaprc.water.tip4pd</option> + <option value="leaprc.lipid17">leaprc.lipid17</option> + <option value="leaprc.water.tip4pew">leaprc.water.tip4pew</option> + <option value="leaprc.phosaa14SB">leaprc.phosaa14SB</option> + <option value="leaprc.lipid14">leaprc.lipid14</option> + <option value="leaprc.DNA.OL15">leaprc.DNA.OL15</option> + <option value="leaprc.constph">leaprc.constph</option> + <option value="leaprc.water.fb3">leaprc.water.fb3</option> + <option value="leaprc.water.spce">leaprc.water.spce</option> + <option value="leaprc.protein.ff19ipq">leaprc.protein.ff19ipq</option> + <option value="leaprc.protein.ff14SB_modAA">leaprc.protein.ff14SB_modAA</option> + <option value="leaprc.water.spceb">leaprc.water.spceb</option> + <option value="leaprc.ffAM1">leaprc.ffAM1</option> + <option value="leaprc.ffPM3">leaprc.ffPM3</option> + <option value="leaprc.music">leaprc.music</option> + <option value="leaprc.RNA.OL3">leaprc.RNA.OL3</option> + <option value="leaprc.conste">leaprc.conste</option> + <option value="leaprc.RNA.Shaw">leaprc.RNA.Shaw</option> + <option value="leaprc.RNA.LJbb">leaprc.RNA.LJbb</option> + <option value="leaprc.modrna08">leaprc.modrna08</option> + <option value="leaprc.GLYCAM_06j-1">leaprc.GLYCAM_06j-1</option> + <option value="leaprc.protein.ff14SBonlysc">leaprc.protein.ff14SBonlysc</option> + <option value="leaprc.water.opc">leaprc.water.opc</option> + <option value="leaprc.xFPchromophores">leaprc.xFPchromophores</option> + <option value="leaprc.water.opc3">leaprc.water.opc3</option> + <option value="leaprc.protein.ff19SB">leaprc.protein.ff19SB</option> + <option value="leaprc.protein.ff03.r1">leaprc.protein.ff03.r1</option> + <option value="leaprc.RNA.ROC">leaprc.RNA.ROC</option> + <option value="oldff/leaprc.ff94.nmr">oldff/leaprc.ff94.nmr</option> + <option value="oldff/leaprc.ff84">oldff/leaprc.ff84</option> + <option value="oldff/leaprc.ff99SBildn">oldff/leaprc.ff99SBildn</option> + <option value="oldff/leaprc.ff99SB">oldff/leaprc.ff99SB</option> + <option value="oldff/leaprc.ff98">oldff/leaprc.ff98</option> + <option value="oldff/leaprc.ff14SB.redq">oldff/leaprc.ff14SB.redq</option> + <option value="oldff/leaprc.rna.ff84">oldff/leaprc.rna.ff84</option> + <option value="oldff/leaprc.toyrna">oldff/leaprc.toyrna</option> + <option value="oldff/leaprc.rna.ff98">oldff/leaprc.rna.ff98</option> + <option value="oldff/leaprc.ff10">oldff/leaprc.ff10</option> + <option value="oldff/leaprc.lipid11">oldff/leaprc.lipid11</option> + <option value="oldff/leaprc.ff02">oldff/leaprc.ff02</option> + <option value="oldff/leaprc.ff02polEP.r0">oldff/leaprc.ff02polEP.r0</option> + <option value="oldff/leaprc.ff99">oldff/leaprc.ff99</option> + <option value="oldff/leaprc.ff99bsc0">oldff/leaprc.ff99bsc0</option> + <option value="oldff/leaprc.GLYCAM_06h-1">oldff/leaprc.GLYCAM_06h-1</option> + <option value="oldff/leaprc.rna.ff02EP">oldff/leaprc.rna.ff02EP</option> + <option value="oldff/leaprc.rna.ff94">oldff/leaprc.rna.ff94</option> + <option value="oldff/leaprc.GLYCAM_06j_10">oldff/leaprc.GLYCAM_06j_10</option> + <option value="oldff/leaprc.rna.ff99">oldff/leaprc.rna.ff99</option> + <option value="oldff/leaprc.ff86">oldff/leaprc.ff86</option> + <option value="oldff/leaprc.ff02polEP.r1">oldff/leaprc.ff02polEP.r1</option> + <option value="oldff/leaprc.DNA.bsc0">oldff/leaprc.DNA.bsc0</option> + <option value="oldff/leaprc.ff94">oldff/leaprc.ff94</option> + <option value="oldff/leaprc.parmbsc0_chiOL4_ezOL1">oldff/leaprc.parmbsc0_chiOL4_ezOL1</option> + <option value="oldff/leaprc.ff14SB">oldff/leaprc.ff14SB</option> + <option value="oldff/leaprc.GLYCAM_06EP">oldff/leaprc.GLYCAM_06EP</option> + <option value="oldff/leaprc.GLYCAM_04">oldff/leaprc.GLYCAM_04</option> + <option value="oldff/leaprc.ff02pol.r0">oldff/leaprc.ff02pol.r0</option> + <option value="oldff/leaprc.GLYCAM_06h-12SB">oldff/leaprc.GLYCAM_06h-12SB</option> + <option value="oldff/leaprc.rna.ff02">oldff/leaprc.rna.ff02</option> + <option value="oldff/leaprc.ff14ipq">oldff/leaprc.ff14ipq</option> + <option value="oldff/leaprc.GLYCAM_06h">oldff/leaprc.GLYCAM_06h</option> + <option value="oldff/leaprc.ff96">oldff/leaprc.ff96</option> + <option value="oldff/leaprc.GLYCAM_06">oldff/leaprc.GLYCAM_06</option> + <option value="oldff/leaprc.ff99SBnmr">oldff/leaprc.ff99SBnmr</option> + <option value="oldff/leaprc.ff02pol.r1">oldff/leaprc.ff02pol.r1</option> + <option value="oldff/leaprc.ff03">oldff/leaprc.ff03</option> + </param> + </xml> + <xml name="addingions"> + <param name="arg_variable" label="Variable name of UNIT:" type="text" value="" help="The variable name that your system's components are assigned to."/> + <param name="arg_ion1" label="ion1 type" type="text" value="" help="Atom type for ion, as written in your chosen forcefield file. For example, choose Cl- for chloride."/> + <param name="arg__ion1" label="# of ion1 atoms to add" type="text" value="" help="Type 0 if you want to add enough ions to neutralize (if using the conventional 'addIons' command)."/> + <param name="arg_ion2" label="ion2 type" type="text" value="" help="Atom type for ion, as written in your chosen forcefield file. For example, choose Na+ for sodium."/> + <param name="arg__ion2" label="# of ion1 atoms to add" type="text" value="" help="Type 0 if you want to add enough ions to neutralize (if using the conventional 'addIons' command)."/> + </xml> + <xml name="unitvariable"> + <param name="arg_unit" label="Variable name of UNIT:" type="text" value="" help="This is the variable name for the target UNIT, which can be a protein, ligand, or any other unique molecular component of the system, that is loaded into LEaP. "/> + </xml> + <xml name="container"> + <param name="arg_container" label="container value" type="text" value="" help="UNIT/RESIDUE/ATOM to apply this to"/> + </xml> + <xml name="create"> + <param name="createVar_assign" label="Assign to variable named" type="text" value=""/> + <param name="arg_name" label="name" type="text" value="" help="STRING"/> + </xml> + <xml name="object"> + <param name="arg_obj" label="obj value" type="text" value="" help="The object can be an entire UNIT, or use periods to choose specific RESIDUES (UNIT.RESIDUE#) and/or ATOMS (UNIT.RESIDUE#.ATOMname) within it." /> + </xml> + <xml name="newfile"> + <param name="newfile" label="new file to save data into" type="text" /> + </xml> + <xml name="loadfile" token_data_format="txt"> + <param name="arg_filename" label="File" type="data" format="@DATA_FORMAT@" /> + </xml> + <xml name="defaultsettings"> + <param name="settingsvariable" label="Parameter to adjust" type="select" value="" help=""> + <option value="PdbWriteCharges">PdbWriteCharges</option> + <option value="OldPrmtopFormat">OldPrmtopFormat</option> + <option value="Gibbs">Gibbs</option> + <option value="UseResIds">UseResIds</option> + <option value="Charmm">Charmm</option> + <option value="DeleteExtraPointAngles">DeleteExtraPointAngles</option> + <option value="FlexibleWater">FlexibleWater</option> + <option value="PBRadii">PBRadii</option> + <option value="Dielectric">Dielectric</option> + <option value="dipole_damp_factor">dipole_damp_factor</option> + <option value="sceescalefactor">sceescalefactor</option> + <option value="scnbscalefactor">scnbscalefactor</option> + <option value="CMAP">CMAP</option> + <option value="PHIPSIMAP">PHIPSIMAP</option> + <option value="ipol">ipol</option> + <option value="nocenter">nocenter</option> + <option value="reorder_residues">reorder_residues</option> + </param> + </xml> + <xml name="settingoptions"> + <param name="usersetting" label="setting" type="select" help="If unsure of what to choose, please refer to the 'help' message for this command by scrolling down this page, to see which settings apply to each command."> + <option value="on">ON</option> + <option value="off">OFF</option> + <option value="bondi">bondi</option> + <option value="mbondi">mbondi</option> + <option value="mbondi2">mbondi2</option> + <option value="mbondi3">mbondi3</option> + <option value="parse">parse</option> + <option value="pbamber">pbamber</option> + <option value="amber6">amber6</option> + <option value="distance">distance</option> + <option value="constant">constant</option> + <option value="real">real</option> + <option value="integer">integer</option> + </param> + </xml> + <xml name="solvateparams"> + <param name="arg_solute" label="solute UNIT" type="text" value="" help="This is the variable name for the target UNIT, which can be a protein, ligand, or any other unique molecular component of the system that is loaded into LEaP and you are now trying to solvate. "/> + <param name="arg_solvent" label="solvent UNIT" type="text" value="" help="The UNIT name for the water model you would like to use. Options include TIP3PBOX, TIP4PBOX, TIP4PEWBOX, and TIP5PBOX. "/> + <param name="arg_buffer" label="buffer value" type="text" value="" help="object"/> + <param name="arg_closeness" label="closeness value" type="text" value="" help="This is used to control the extent to which solvent atoms overlap solute atoms. The default value is 1.0, which allows no overlap. "/> + </xml> + <xml name="amberfiles_conditional"> + <conditional name="file_source"> + <param name="file_source_selector" type="select" label="Select file source"> + <option value="history">From history</option> + <option value="builtin">From Built-in AmberTools data</option> + </param> + <when value="history"> + <expand macro="loadfile" /> + </when> + <when value="builtin"> + <expand macro="builtin_amberfiles" /> + </when> + </conditional> + </xml> + <xml name="citations"> + <citations> + <citation type="doi">10.1002/jcc.20290</citation> + <citation type="bibtex"> @misc{ambertools, author = {D.A. Case, I.Y. Ben-Shalom, S.R. Brozell, D.S. Cerutti, T.E. Cheatham, III, V.W.D. Cruzeiro, T.A. Darden, R.E. Duke, D. Ghoreishi, M.K. Gilson, H. Gohlke, A.W. Goetz, D. Greene, R Harris, N. Homeyer, S. Izadi, A. Kovalenko, T. Kurtzman, T.S. Lee, S. LeGrand, P. Li, C. Lin, J. Liu, T. Luchko, R. Luo, D.J. Mermelstein, K.M. Merz, Y. Miao, G. Monard, C. Nguyen, H. Nguyen, I. Omelyan, A. Onufriev, F. Pan, R. Qi, D.R. Roe, A. Roitberg, C. Sagui, S. Schott-Verdugo, J. Shen, C.L. Simmerling, J. Smith, R. Salomon-Ferrer, J. Swails, R.C. Walker, J. Wang, H. Wei, R.M. Wolf, X. Wu, L. Xiao, D.M. York and P.A. Kollman }, year = {2018}, title = {AMBER 2018}, publisher = {University of California, San Francisco}, url = {http://ambermd.org/CiteAmber.php}, }</citation> - <yield/> - </citations> - </xml> - <xml name="mmpbsa_citation"> - <citation type="doi">10.1021/ct300418h</citation> - </xml> + <yield/> + </citations> + </xml> + <xml name="mmpbsa_citation"> + <citation type="doi">10.1021/ct300418h</citation> + </xml> </macros>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/ZAFF.frcmod Thu Jan 27 17:19:33 2022 +0000 @@ -0,0 +1,1332 @@ +ZAFF parameter set created by MTK++/MCPB + +MASS +ZN 65.400 +S1 32.060 +S2 32.060 +N1 14.010 +S3 32.060 +N2 14.010 +S4 32.060 +N3 14.010 +S5 32.060 +N4 14.010 +N5 14.010 +N6 14.010 +N7 14.010 +O1 16.000 +N8 14.010 +N9 14.010 +N0 14.010 +O2 16.000 +NT 14.010 +O3 16.000 +NY 14.010 +O4 16.000 +E1 14.010 +D1 16.000 +NQ 14.010 +NP 14.010 +E2 14.010 +D2 16.000 +NR 14.010 + +BOND +ZN-S1 32.69 2.426 +ZN-S2 51.79 2.355 +ZN-N1 29.24 2.176 +ZN-S3 50.99 2.353 +ZN-N2 35.80 2.145 +ZN-S4 67.39 2.305 +ZN-N3 50.10 2.089 +ZN-S5 88.50 2.262 +ZN-N4 62.61 2.047 +ZN-D1 41.86 2.109 +ZN-E1 36.30 2.133 +ZN-D2 76.81 1.986 +ZN-NQ 70.86 2.028 +ZN-NP 70.85 2.027 +ZN-E2 52.77 2.073 +ZN-NR 78.18 2.011 +ZN-N5 93.97 1.978 +ZN-N6 90.76 1.982 +ZN-N7 90.80 1.984 +ZN-O1 41.32 2.112 +ZN-N8 66.61 2.029 +ZN-N9 66.69 2.040 +ZN-N0 66.11 2.041 +ZN-O2 169.29 1.860 +ZN-NT 113.59 1.947 +ZN-O3 56.37 2.054 +ZN-NY 124.58 1.926 +ZN-O4 71.26 2.011 +CT-S1 237.00 1.810 +HS-S1 274.00 1.336 +CT-S2 237.00 1.810 +HS-S2 274.00 1.336 +CB-N1 414.00 1.391 +CK-N1 529.00 1.304 +CC-N1 410.00 1.394 +CR-N1 488.00 1.335 +CV-N1 410.00 1.394 +CT-S3 237.00 1.810 +HS-S3 274.00 1.336 +CB-N2 414.00 1.391 +CK-N2 529.00 1.304 +CC-N2 410.00 1.394 +CR-N2 488.00 1.335 +CV-N2 410.00 1.394 +CT-S4 237.00 1.810 +HS-S4 274.00 1.336 +CB-N3 414.00 1.391 +CK-N3 529.00 1.304 +CC-N3 410.00 1.394 +CR-N3 488.00 1.335 +CV-N3 410.00 1.394 +CT-S5 237.00 1.810 +HS-S5 274.00 1.336 +CB-N4 414.00 1.391 +CK-N4 529.00 1.304 +CC-N4 410.00 1.394 +CR-N4 488.00 1.335 +CV-N4 410.00 1.394 +CB-N5 414.00 1.391 +CK-N5 529.00 1.304 +CC-N5 410.00 1.394 +CR-N5 488.00 1.335 +CV-N5 410.00 1.394 +CB-N6 414.00 1.391 +CK-N6 529.00 1.304 +CC-N6 410.00 1.394 +CR-N6 488.00 1.335 +CV-N6 410.00 1.394 +CB-N7 414.00 1.391 +CK-N7 529.00 1.304 +CC-N7 410.00 1.394 +CR-N7 488.00 1.335 +CV-N7 410.00 1.394 +O1-HW 553.00 0.957 +CB-N8 414.00 1.391 +CK-N8 529.00 1.304 +CC-N8 410.00 1.394 +CR-N8 488.00 1.335 +CV-N8 410.00 1.394 +CB-N9 414.00 1.391 +CK-N9 529.00 1.304 +CC-N9 410.00 1.394 +CR-N9 488.00 1.335 +CV-N9 410.00 1.394 +CB-N0 414.00 1.391 +CK-N0 529.00 1.304 +CC-N0 410.00 1.394 +CR-N0 488.00 1.335 +CV-N0 410.00 1.394 +O2-HW 553.00 0.957 +O2-HO 566.02 0.967 +CB-NT 414.00 1.391 +CK-NT 529.00 1.304 +CC-NT 410.00 1.394 +CR-NT 488.00 1.335 +CV-NT 410.00 1.394 +O3-HW 553.00 0.957 +CB-NY 414.00 1.391 +CK-NY 529.00 1.304 +CC-NY 410.00 1.394 +CR-NY 488.00 1.335 +CV-NY 410.00 1.394 +O4-HW 553.00 0.957 +CB-E1 414.00 1.391 +CK-E1 529.00 1.304 +CC-E1 410.00 1.394 +CR-E1 488.00 1.335 +CV-E1 410.00 1.394 +C -D1 656.00 1.250 +D1-P 525.00 1.480 +CB-NQ 414.00 1.391 +CK-NQ 529.00 1.304 +CC-NQ 410.00 1.394 +CR-NQ 488.00 1.335 +CV-NQ 410.00 1.394 +CB-NP 414.00 1.391 +CK-NP 529.00 1.304 +CC-NP 410.00 1.394 +CR-NP 488.00 1.335 +CV-NP 410.00 1.394 +CB-E2 414.00 1.391 +CK-E2 529.00 1.304 +CC-E2 410.00 1.394 +CR-E2 488.00 1.335 +CV-E2 410.00 1.394 +C -D2 656.00 1.250 +D2-P 525.00 1.480 +CB-NR 414.00 1.391 +CK-NR 529.00 1.304 +CC-NR 410.00 1.394 +CR-NR 488.00 1.335 +CV-NR 410.00 1.394 + +ANGL +CT-S1-ZN 64.397 101.733 +S1-ZN-S1 35.729 109.472 +CT-S2-ZN 61.944 102.595 +CR-N1-ZN 56.635 118.830 +CC-N1-ZN 57.308 133.971 +S2-ZN-S2 35.018 115.180 +S2-ZN-N1 31.195 102.917 +CT-S3-ZN 61.716 101.845 +CR-N2-ZN 57.361 124.866 +S3-ZN-S3 33.795 116.417 +S3-ZN-N2 29.241 101.219 +CV-N2-ZN 59.513 128.392 +CT-S4-ZN 76.591 104.861 +CV-N3-ZN 47.416 129.669 +N3-ZN-N3 31.653 106.850 +S4-ZN-S4 22.852 135.466 +S4-ZN-N3 29.089 103.036 +CR-N3-ZN 48.496 123.515 +CT-S5-ZN 75.153 104.327 +CR-N4-ZN 54.251 126.180 +CV-N4-ZN 52.632 127.159 +S5-ZN-N4 33.446 112.979 +N4-ZN-N4 33.462 105.809 +CR-E1-ZN 53.751 119.546 +CC-E1-ZN 53.250 131.745 +C -D1-ZN 84.000 91.300 +E1-ZN-E1 23.827 96.990 +D1-ZN-E1 38.492 97.446 +D1-ZN-D1 79.308 155.527 +NP-ZN-E2 33.795 105.438 +CR-NQ-ZN 48.072 123.299 +C -D2-ZN 60.213 100.499 +CR-E2-ZN 52.444 115.956 +CC-E2-ZN 53.580 136.979 +CV-NP-ZN 49.953 130.128 +NQ-ZN-NP 38.170 120.039 +NQ-ZN-E2 36.052 105.366 +CR-NP-ZN 47.867 123.274 +CV-NQ-ZN 50.352 130.170 +D2-ZN-NQ 42.691 113.189 +D2-ZN-NP 40.339 113.247 +D2-ZN-E2 46.987 95.808 +CR-NR-ZN 54.533 127.273 +CV-NR-ZN 54.756 126.452 +NR-ZN-NR 34.279 109.482 +HW-O1-ZN 43.950 125.345 +N6-ZN-N7 35.185 113.479 +N6-ZN-O1 37.378 109.534 +CR-N5-ZN 57.485 128.302 +CR-N7-ZN 56.532 125.145 +CC-N7-ZN 58.174 127.730 +CV-N6-ZN 50.378 126.100 +N5-ZN-N6 28.483 109.645 +N5-ZN-N7 39.187 123.191 +N5-ZN-O1 28.218 100.449 +N7-ZN-O1 42.312 98.193 +CR-N6-ZN 49.810 127.604 +CV-N5-ZN 59.837 125.323 +HO-O2-ZN 4.382 116.648 +N9-ZN-N0 38.347 116.017 +N9-ZN-O2 40.020 102.656 +CR-N8-ZN 50.358 126.720 +CR-N0-ZN 48.113 113.620 +CC-N0-ZN 49.303 138.859 +CV-N9-ZN 47.210 139.179 +N8-ZN-N9 34.293 106.050 +N8-ZN-N0 30.984 107.502 +N8-ZN-O2 55.162 124.853 +N0-ZN-O2 47.934 100.380 +CR-N9-ZN 46.456 114.165 +CV-N8-ZN 47.761 126.592 +O3-ZN-O3 34.034 98.034 +NT-ZN-O3 34.930 108.521 +CR-NT-ZN 48.679 129.160 +HW-O3-ZN 43.666 124.703 +CV-NT-ZN 49.844 124.358 +NT-ZN-NT 37.220 121.973 +HW-O4-ZN 44.946 125.105 +CR-NY-ZN 49.584 125.908 +CC-NY-ZN 49.889 126.608 +O4-ZN-O4 34.202 100.669 +NY-ZN-O4 36.615 117.231 +H1-CT-S1 50.000 109.500 +CT-CT-S1 50.000 108.600 +CT-S1-HS 43.000 96.000 +HS-S1-HS 35.000 92.070 +H1-CT-S2 50.000 109.500 +CT-CT-S2 50.000 108.600 +CT-S2-HS 43.000 96.000 +HS-S2-HS 35.000 92.070 +C -CB-N1 70.000 130.000 +CA-CB-N1 70.000 132.400 +CB-CB-N1 70.000 110.400 +H5-CK-N1 35.000 123.050 +N*-CK-N1 70.000 113.900 +CT-CC-N1 70.000 120.000 +CW-CC-N1 70.000 120.000 +H5-CR-N1 35.000 120.000 +NA-CR-N1 70.000 120.000 +CC-CV-N1 70.000 120.000 +H4-CV-N1 35.000 120.000 +CB-N1-CK 70.000 103.800 +CC-N1-CR 70.000 117.000 +CR-N1-CV 70.000 117.000 +H1-CT-S3 50.000 109.500 +CT-CT-S3 50.000 108.600 +CT-S3-HS 43.000 96.000 +HS-S3-HS 35.000 92.070 +C -CB-N2 70.000 130.000 +CA-CB-N2 70.000 132.400 +CB-CB-N2 70.000 110.400 +H5-CK-N2 35.000 123.050 +N*-CK-N2 70.000 113.900 +CT-CC-N2 70.000 120.000 +CW-CC-N2 70.000 120.000 +H5-CR-N2 35.000 120.000 +NA-CR-N2 70.000 120.000 +CC-CV-N2 70.000 120.000 +H4-CV-N2 35.000 120.000 +CB-N2-CK 70.000 103.800 +CC-N2-CR 70.000 117.000 +CR-N2-CV 70.000 117.000 +H1-CT-S4 50.000 109.500 +CT-CT-S4 50.000 108.600 +CT-S4-HS 43.000 96.000 +HS-S4-HS 35.000 92.070 +C -CB-N3 70.000 130.000 +CA-CB-N3 70.000 132.400 +CB-CB-N3 70.000 110.400 +H5-CK-N3 35.000 123.050 +N*-CK-N3 70.000 113.900 +CT-CC-N3 70.000 120.000 +CW-CC-N3 70.000 120.000 +H5-CR-N3 35.000 120.000 +NA-CR-N3 70.000 120.000 +CC-CV-N3 70.000 120.000 +H4-CV-N3 35.000 120.000 +CB-N3-CK 70.000 103.800 +CC-N3-CR 70.000 117.000 +CR-N3-CV 70.000 117.000 +H1-CT-S5 50.000 109.500 +CT-CT-S5 50.000 108.600 +CT-S5-HS 43.000 96.000 +HS-S5-HS 35.000 92.070 +C -CB-N4 70.000 130.000 +CA-CB-N4 70.000 132.400 +CB-CB-N4 70.000 110.400 +H5-CK-N4 35.000 123.050 +N*-CK-N4 70.000 113.900 +CT-CC-N4 70.000 120.000 +CW-CC-N4 70.000 120.000 +H5-CR-N4 35.000 120.000 +NA-CR-N4 70.000 120.000 +CC-CV-N4 70.000 120.000 +H4-CV-N4 35.000 120.000 +CB-N4-CK 70.000 103.800 +CC-N4-CR 70.000 117.000 +CR-N4-CV 70.000 117.000 +C -CB-N5 70.000 130.000 +CA-CB-N5 70.000 132.400 +CB-CB-N5 70.000 110.400 +H5-CK-N5 35.000 123.050 +N*-CK-N5 70.000 113.900 +CT-CC-N5 70.000 120.000 +CW-CC-N5 70.000 120.000 +H5-CR-N5 35.000 120.000 +NA-CR-N5 70.000 120.000 +CC-CV-N5 70.000 120.000 +H4-CV-N5 35.000 120.000 +CB-N5-CK 70.000 103.800 +CC-N5-CR 70.000 117.000 +CR-N5-CV 70.000 117.000 +C -CB-N6 70.000 130.000 +CA-CB-N6 70.000 132.400 +CB-CB-N6 70.000 110.400 +H5-CK-N6 35.000 123.050 +N*-CK-N6 70.000 113.900 +CT-CC-N6 70.000 120.000 +CW-CC-N6 70.000 120.000 +H5-CR-N6 35.000 120.000 +NA-CR-N6 70.000 120.000 +CC-CV-N6 70.000 120.000 +H4-CV-N6 35.000 120.000 +CB-N6-CK 70.000 103.800 +CC-N6-CR 70.000 117.000 +CR-N6-CV 70.000 117.000 +C -CB-N7 70.000 130.000 +CA-CB-N7 70.000 132.400 +CB-CB-N7 70.000 110.400 +H5-CK-N7 35.000 123.050 +N*-CK-N7 70.000 113.900 +CT-CC-N7 70.000 120.000 +CW-CC-N7 70.000 120.000 +H5-CR-N7 35.000 120.000 +NA-CR-N7 70.000 120.000 +CC-CV-N7 70.000 120.000 +H4-CV-N7 35.000 120.000 +CB-N7-CK 70.000 103.800 +CC-N7-CR 70.000 117.000 +CR-N7-CV 70.000 117.000 +HW-O1-HW 100.000 104.520 +HW-HW-O1 0.000 127.740 +C -CB-N8 70.000 130.000 +CA-CB-N8 70.000 132.400 +CB-CB-N8 70.000 110.400 +H5-CK-N8 35.000 123.050 +N*-CK-N8 70.000 113.900 +CT-CC-N8 70.000 120.000 +CW-CC-N8 70.000 120.000 +H5-CR-N8 35.000 120.000 +NA-CR-N8 70.000 120.000 +CC-CV-N8 70.000 120.000 +H4-CV-N8 35.000 120.000 +CB-N8-CK 70.000 103.800 +CC-N8-CR 70.000 117.000 +CR-N8-CV 70.000 117.000 +C -CB-N9 70.000 130.000 +CA-CB-N9 70.000 132.400 +CB-CB-N9 70.000 110.400 +H5-CK-N9 35.000 123.050 +N*-CK-N9 70.000 113.900 +CT-CC-N9 70.000 120.000 +CW-CC-N9 70.000 120.000 +H5-CR-N9 35.000 120.000 +NA-CR-N9 70.000 120.000 +CC-CV-N9 70.000 120.000 +H4-CV-N9 35.000 120.000 +CB-N9-CK 70.000 103.800 +CC-N9-CR 70.000 117.000 +CR-N9-CV 70.000 117.000 +C -CB-N0 70.000 130.000 +CA-CB-N0 70.000 132.400 +CB-CB-N0 70.000 110.400 +H5-CK-N0 35.000 123.050 +N*-CK-N0 70.000 113.900 +CT-CC-N0 70.000 120.000 +CW-CC-N0 70.000 120.000 +H5-CR-N0 35.000 120.000 +NA-CR-N0 70.000 120.000 +CC-CV-N0 70.000 120.000 +H4-CV-N0 35.000 120.000 +CB-N0-CK 70.000 103.800 +CC-N0-CR 70.000 117.000 +CR-N0-CV 70.000 117.000 +O2-C -D1 126.557 121.174 +HW-O2-HW 100.000 104.520 +HW-HW-O2 0.000 127.740 +C -CB-NT 70.000 130.000 +CA-CB-NT 70.000 132.400 +CB-CB-NT 70.000 110.400 +H5-CK-NT 35.000 123.050 +N*-CK-NT 70.000 113.900 +CT-CC-NT 70.000 120.000 +CW-CC-NT 70.000 120.000 +H5-CR-NT 35.000 120.000 +NA-CR-NT 70.000 120.000 +CC-CV-NT 70.000 120.000 +H4-CV-NT 35.000 120.000 +CB-NT-CK 70.000 103.800 +CC-NT-CR 70.000 117.000 +CR-NT-CV 70.000 117.000 +HW-O3-HW 100.000 104.520 +HW-HW-O3 0.000 127.740 +C -CB-NY 70.000 130.000 +CA-CB-NY 70.000 132.400 +CB-CB-NY 70.000 110.400 +H5-CK-NY 35.000 123.050 +N*-CK-NY 70.000 113.900 +CT-CC-NY 70.000 120.000 +CW-CC-NY 70.000 120.000 +H5-CR-NY 35.000 120.000 +NA-CR-NY 70.000 120.000 +CC-CV-NY 70.000 120.000 +H4-CV-NY 35.000 120.000 +CB-NY-CK 70.000 103.800 +CC-NY-CR 70.000 117.000 +CR-NY-CV 70.000 117.000 +HW-O4-HW 100.000 104.520 +HW-HW-O4 0.000 127.740 +C -CB-E1 70.000 130.000 +CA-CB-E1 70.000 132.400 +CB-CB-E1 70.000 110.400 +H5-CK-E1 35.000 123.050 +N*-CK-E1 70.000 113.900 +CT-CC-E1 70.000 120.000 +CW-CC-E1 70.000 120.000 +H5-CR-E1 35.000 120.000 +NA-CR-E1 70.000 120.000 +CC-CV-E1 70.000 120.000 +H4-CV-E1 35.000 120.000 +CB-E1-CK 70.000 103.800 +CC-E1-CR 70.000 117.000 +CR-E1-CV 70.000 117.000 +CT-C -D1 70.000 117.000 +D1-C -D1 80.000 126.000 +D1-P -OH 45.000 108.230 +D1-P -D1 40.000 119.900 +D1-P -OS 0.000 108.230 +C -CB-NQ 70.000 130.000 +CA-CB-NQ 70.000 132.400 +CB-CB-NQ 70.000 110.400 +H5-CK-NQ 35.000 123.050 +N*-CK-NQ 70.000 113.900 +CT-CC-NQ 70.000 120.000 +CW-CC-NQ 70.000 120.000 +H5-CR-NQ 35.000 120.000 +NA-CR-NQ 70.000 120.000 +CC-CV-NQ 70.000 120.000 +H4-CV-NQ 35.000 120.000 +CB-NQ-CK 70.000 103.800 +CC-NQ-CR 70.000 117.000 +CR-NQ-CV 70.000 117.000 +C -CB-NP 70.000 130.000 +CA-CB-NP 70.000 132.400 +CB-CB-NP 70.000 110.400 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0.000 0.000 3.000 +NQ-ZN-E2-CR 3 0.000 0.000 3.000 +CR-NQ-ZN-E2 3 0.000 0.000 3.000 +CV-NQ-ZN-E2 3 0.000 0.000 3.000 +NQ-ZN-E2-CC 3 0.000 0.000 3.000 +NQ-ZN-E2-CR 3 0.000 0.000 3.000 +CV-NP-ZN-E2 3 0.000 0.000 3.000 +CR-NP-ZN-E2 3 0.000 0.000 3.000 +NP-ZN-E2-CC 3 0.000 0.000 3.000 +NP-ZN-E2-CR 3 0.000 0.000 3.000 +CV-NP-ZN-E2 3 0.000 0.000 3.000 +CR-NP-ZN-E2 3 0.000 0.000 3.000 +NP-ZN-E2-CC 3 0.000 0.000 3.000 +NP-ZN-E2-CR 3 0.000 0.000 3.000 +CT-C -D2-ZN 3 0.000 0.000 3.000 +D2-C -D2-ZN 3 0.000 0.000 3.000 +C -D2-ZN-NQ 3 0.000 0.000 3.000 +C -D2-ZN-NP 3 0.000 0.000 3.000 +C -D2-ZN-E2 3 0.000 0.000 3.000 +D2-ZN-NQ-CV 3 0.000 0.000 3.000 +D2-ZN-NQ-CR 3 0.000 0.000 3.000 +D2-ZN-NP-CV 3 0.000 0.000 3.000 +D2-ZN-NP-CR 3 0.000 0.000 3.000 +D2-ZN-E2-CC 3 0.000 0.000 3.000 +D2-ZN-E2-CR 3 0.000 0.000 3.000 +CT-C -D2-ZN 3 0.000 0.000 3.000 +D2-C -D2-ZN 3 0.000 0.000 3.000 +C -D2-ZN-NQ 3 0.000 0.000 3.000 +C -D2-ZN-NP 3 0.000 0.000 3.000 +C -D2-ZN-E2 3 0.000 0.000 3.000 +D2-ZN-NQ-CV 3 0.000 0.000 3.000 +D2-ZN-NQ-CR 3 0.000 0.000 3.000 +D2-ZN-NP-CV 3 0.000 0.000 3.000 +D2-ZN-NP-CR 3 0.000 0.000 3.000 +D2-ZN-E2-CC 3 0.000 0.000 3.000 +D2-ZN-E2-CR 3 0.000 0.000 3.000 +C -D2-ZN-NQ 3 0.000 0.000 3.000 +D2-ZN-NQ-CV 3 0.000 0.000 3.000 +D2-ZN-NQ-CR 3 0.000 0.000 3.000 +C -D2-ZN-NQ 3 0.000 0.000 3.000 +D2-ZN-NQ-CV 3 0.000 0.000 3.000 +D2-ZN-NQ-CR 3 0.000 0.000 3.000 +C -D2-ZN-NP 3 0.000 0.000 3.000 +D2-ZN-NP-CV 3 0.000 0.000 3.000 +D2-ZN-NP-CR 3 0.000 0.000 3.000 +C -D2-ZN-NP 3 0.000 0.000 3.000 +D2-ZN-NP-CV 3 0.000 0.000 3.000 +D2-ZN-NP-CR 3 0.000 0.000 3.000 +C -D2-ZN-E2 3 0.000 0.000 3.000 +D2-ZN-E2-CC 3 0.000 0.000 3.000 +D2-ZN-E2-CR 3 0.000 0.000 3.000 +C -D2-ZN-E2 3 0.000 0.000 3.000 +D2-ZN-E2-CC 3 0.000 0.000 3.000 +D2-ZN-E2-CR 3 0.000 0.000 3.000 +X -CB-NR-X 2 5.100 180.000 2.000 +X -CK-NR-X 2 20.000 180.000 2.000 +X -CC-NR-X 2 4.800 180.000 2.000 +X -CR-NR-X 2 10.000 180.000 2.000 +X -CV-NR-X 2 4.800 180.000 2.000 +CR-NR-ZN-NR 3 0.000 0.000 3.000 +CV-NR-ZN-NR 3 0.000 0.000 3.000 +CR-NR-ZN-NR 3 0.000 0.000 3.000 +CV-NR-ZN-NR 3 0.000 0.000 3.000 + +IMPR +N1-CW-CC-CT 1.100 180.000 2.000 +N2-CW-CC-CT 1.100 180.000 2.000 +N3-CW-CC-CT 1.100 180.000 2.000 +N4-CW-CC-CT 1.100 180.000 2.000 +N5-CW-CC-CT 1.100 180.000 2.000 +N6-CW-CC-CT 1.100 180.000 2.000 +N7-CW-CC-CT 1.100 180.000 2.000 +N8-CW-CC-CT 1.100 180.000 2.000 +N9-CW-CC-CT 1.100 180.000 2.000 +N0-CW-CC-CT 1.100 180.000 2.000 +NT-CW-CC-CT 1.100 180.000 2.000 +NY-CW-CC-CT 1.100 180.000 2.000 +E1-CW-CC-CT 1.100 180.000 2.000 +X -D1-C -D1 10.500 180.000 2.000 +NQ-CW-CC-CT 1.100 180.000 2.000 +NP-CW-CC-CT 1.100 180.000 2.000 +E2-CW-CC-CT 1.100 180.000 2.000 +X -D2-C -D2 10.500 180.000 2.000 +NR-CW-CC-CT 1.100 180.000 2.000 + +NONB +ZN 1.10 0.013 +S1 2.00 0.250 +S2 2.00 0.250 +N1 1.82 0.170 +S3 2.00 0.250 +N2 1.82 0.170 +S4 2.00 0.250 +N3 1.82 0.170 +S5 2.00 0.250 +N4 1.82 0.170 +N5 1.82 0.170 +N6 1.82 0.170 +N7 1.82 0.170 +O1 1.77 0.152 +N8 1.82 0.170 +N9 1.82 0.170 +N0 1.82 0.170 +O2 1.77 0.152 +NT 1.82 0.170 +O3 1.77 0.152 +NY 1.82 0.170 +O4 1.77 0.152 +E1 1.82 0.170 +D1 1.66 0.210 +NQ 1.82 0.170 +NP 1.82 0.170 +E2 1.82 0.170 +D2 1.66 0.210 +NR 1.82 0.170
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/ZAFF.prep Thu Jan 27 17:19:33 2022 +0000 @@ -0,0 +1,1015 @@ + 1 1 2 +ZAFF_201108 set created by MTK++/MCPB +CYSTEINE with negative charge + + CY1 INT 1 + CORR OMIT DU BEG +0.00000 + 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 + 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 + 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 + 4 N N M 3 2 1 1.335 116.600 180.000 -0.46300 + 5 HN H E 4 3 2 1.010 119.800 0.000 0.25200 + 6 CA CT M 4 3 2 1.449 121.900 180.000 0.03500 + 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.04800 + 8 CB CT 3 6 4 3 1.525 111.100 60.000 -0.54300 + 9 HB3 H1 E 8 6 4 1.090 109.500 60.000 0.18377 + 10 HB2 H1 E 8 6 4 1.090 109.500 300.000 0.18377 + 11 SG S1 E 8 6 4 1.810 116.000 180.000 -0.43963 + 12 C C M 6 4 3 1.522 111.100 180.000 0.61600 + 13 O O E 12 6 4 1.229 120.500 0.000 -0.50400 + +IMPROPER + -M CA N HN + CA +M C O + +DONE +Zinc(II) Ion + + ZN1 INT 1 + CORR OMIT DU BEG +0.00000 + 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 + 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 + 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 + 4 ZN ZN M 3 2 1 1.000 90.000 180.000 0.52437 + +DONE +CYSTEINE with negative charge + + CY2 INT 1 + CORR OMIT DU BEG +0.00000 + 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 + 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 + 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 + 4 N N M 3 2 1 1.335 116.600 180.000 -0.46300 + 5 HN H E 4 3 2 1.010 119.800 0.000 0.25200 + 6 CA CT M 4 3 2 1.449 121.900 180.000 0.03500 + 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.04800 + 8 CB CT 3 6 4 3 1.525 111.100 60.000 -0.42561 + 9 HB3 H1 E 8 6 4 1.090 109.500 60.000 0.17337 + 10 HB2 H1 E 8 6 4 1.090 109.500 300.000 0.17337 + 11 SG S2 E 8 6 4 1.810 116.000 180.000 -0.44155 + 12 C C M 6 4 3 1.522 111.100 180.000 0.61600 + 13 O O E 12 6 4 1.229 120.500 0.000 -0.50400 + +IMPROPER + -M CA N HN + CA +M C O + +DONE +HISTIDINE EPSILONH + + HE1 INT 1 + CORR OMIT DU BEG +0.00000 + 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 + 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 + 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 + 4 N N M 3 2 1 1.335 116.600 180.000 -0.41570 + 5 H H E 4 3 2 1.010 119.800 0.000 0.27190 + 6 CA CT M 4 3 2 1.449 121.900 180.000 -0.05810 + 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.13600 + 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.04092 + 9 HB2 HC E 8 6 4 1.090 109.500 300.000 0.06506 + 10 HB3 HC E 8 6 4 1.090 109.500 60.000 0.06506 + 11 CG CC S 8 6 4 1.510 115.000 180.000 -0.11300 + 12 ND1 N1 S 11 8 6 1.390 122.000 180.000 -0.08206 + 13 CE1 CR B 12 11 8 1.320 108.000 180.000 -0.14656 + 14 HE1 H5 E 13 12 11 1.090 120.000 180.000 0.19871 + 15 NE2 NA B 13 12 11 1.310 109.000 0.000 -0.01782 + 16 HE2 H E 15 13 12 1.010 125.000 180.000 0.27163 + 17 CD2 CW S 15 13 12 1.360 110.000 0.000 -0.19685 + 18 HD2 H4 E 17 15 13 1.090 120.000 180.000 0.12407 + 19 C C M 6 4 3 1.522 111.100 180.000 0.59730 + 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790 + +LOOP + CG CD2 + +IMPROPER + -M CA N H + CA +M C O + CE1 CD2 NE2 HE2 + CG NE2 CD2 HD2 + ND1 NE2 CE1 HE1 + ND1 CD2 CG CB + +DONE +Zinc(II) Ion + + ZN2 INT 1 + CORR OMIT DU BEG +0.00000 + 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 + 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 + 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 + 4 ZN ZN M 3 2 1 1.000 90.000 180.000 0.43655 + +DONE +CYSTEINE with negative charge + + CY3 INT 1 + CORR OMIT DU BEG +0.00000 + 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 + 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 + 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 + 4 N N M 3 2 1 1.335 116.600 180.000 -0.46300 + 5 HN H E 4 3 2 1.010 119.800 0.000 0.25200 + 6 CA CT M 4 3 2 1.449 121.900 180.000 0.03500 + 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.04800 + 8 CB CT 3 6 4 3 1.525 111.100 60.000 -0.54858 + 9 HB3 H1 E 8 6 4 1.090 109.500 60.000 0.23928 + 10 HB2 H1 E 8 6 4 1.090 109.500 300.000 0.23928 + 11 SG S3 E 8 6 4 1.810 116.000 180.000 -0.57501 + 12 C C M 6 4 3 1.522 111.100 180.000 0.61600 + 13 O O E 12 6 4 1.229 120.500 0.000 -0.50400 + +IMPROPER + -M CA N HN + CA +M C O + +DONE +HISTIDINE DELTAH + + HD1 INT 1 + CORR OMIT DU BEG +0.00000 + 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 + 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 + 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 + 4 N N M 3 2 1 1.335 116.600 180.000 -0.41570 + 5 H H E 4 3 2 1.010 119.800 0.000 0.27190 + 6 CA CT M 4 3 2 1.449 121.900 180.000 0.01880 + 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.08810 + 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.28625 + 9 HB2 HC E 8 6 4 1.090 109.500 300.000 -0.10029 + 10 HB3 HC E 8 6 4 1.090 109.500 60.000 -0.10029 + 11 CG CC S 8 6 4 1.510 115.000 180.000 -0.19057 + 12 ND1 NA B 11 8 6 1.390 122.000 180.000 -0.04145 + 13 HD1 H E 12 11 8 1.010 126.000 0.000 0.25478 + 14 CE1 CR B 12 11 8 1.320 108.000 180.000 0.12120 + 15 HE1 H5 E 14 12 11 1.090 120.000 180.000 0.07902 + 16 NE2 N2 S 14 12 11 1.310 109.000 0.000 -0.53575 + 17 CD2 CV S 16 14 12 1.360 110.000 0.000 0.20757 + 18 HD2 H4 E 17 16 14 1.090 120.000 180.000 0.16660 + 19 C C M 6 4 3 1.522 111.100 180.000 0.59730 + 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790 + +LOOP + CG CD2 + +IMPROPER + -M CA N H + CA +M C O + CG CE1 ND1 HD1 + CG NE2 CD2 HD2 + ND1 NE2 CE1 HE1 + ND1 CD2 CG CB + +DONE +Zinc(II) Ion + + ZN3 INT 1 + CORR OMIT DU BEG +0.00000 + 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 + 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 + 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 + 4 ZN ZN M 3 2 1 1.000 90.000 180.000 0.84354 + +DONE +CYSTEINE with negative charge + + CY4 INT 1 + CORR OMIT DU BEG +0.00000 + 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 + 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 + 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 + 4 N N M 3 2 1 1.335 116.600 180.000 -0.46300 + 5 HN H E 4 3 2 1.010 119.800 0.000 0.25200 + 6 CA CT M 4 3 2 1.449 121.900 180.000 0.03500 + 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.04800 + 8 CB CT 3 6 4 3 1.525 111.100 60.000 -0.17661 + 9 HB3 H1 E 8 6 4 1.090 109.500 60.000 0.13861 + 10 HB2 H1 E 8 6 4 1.090 109.500 300.000 0.13861 + 11 SG S4 E 8 6 4 1.810 116.000 180.000 -0.61293 + 12 C C M 6 4 3 1.522 111.100 180.000 0.61600 + 13 O O E 12 6 4 1.229 120.500 0.000 -0.50400 + +IMPROPER + -M CA N HN + CA +M C O + +DONE +HISTIDINE DELTAH + + HD2 INT 1 + CORR OMIT DU BEG +0.00000 + 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 + 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 + 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 + 4 N N M 3 2 1 1.335 116.600 180.000 -0.41570 + 5 H H E 4 3 2 1.010 119.800 0.000 0.27190 + 6 CA CT M 4 3 2 1.449 121.900 180.000 0.01880 + 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.08810 + 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.02247 + 9 HB2 HC E 8 6 4 1.090 109.500 300.000 0.03771 + 10 HB3 HC E 8 6 4 1.090 109.500 60.000 0.03771 + 11 CG CC S 8 6 4 1.510 115.000 180.000 -0.05567 + 12 ND1 NA B 11 8 6 1.390 122.000 180.000 -0.09621 + 13 HD1 H E 12 11 8 1.010 126.000 0.000 0.31291 + 14 CE1 CR B 12 11 8 1.320 108.000 180.000 -0.10816 + 15 HE1 H5 E 14 12 11 1.090 120.000 180.000 0.16876 + 16 NE2 N3 S 14 12 11 1.310 109.000 0.000 -0.04270 + 17 CD2 CV S 16 14 12 1.360 110.000 0.000 -0.10253 + 18 HD2 H4 E 17 16 14 1.090 120.000 180.000 0.13565 + 19 C C M 6 4 3 1.522 111.100 180.000 0.59730 + 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790 + +LOOP + CG CD2 + +IMPROPER + -M CA N H + CA +M C O + CG CE1 ND1 HD1 + CG NE2 CD2 HD2 + ND1 NE2 CE1 HE1 + ND1 CD2 CG CB + +DONE +Zinc(II) Ion + + ZN4 INT 1 + CORR OMIT DU BEG +0.00000 + 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 + 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 + 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 + 4 ZN ZN M 3 2 1 1.000 90.000 180.000 0.45174 + +DONE +CYSTEINE with negative charge + + CY5 INT 1 + CORR OMIT DU BEG +0.00000 + 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 + 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 + 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 + 4 N N M 3 2 1 1.335 116.600 180.000 -0.46300 + 5 HN H E 4 3 2 1.010 119.800 0.000 0.25200 + 6 CA CT M 4 3 2 1.449 121.900 180.000 0.03500 + 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.04800 + 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.09333 + 9 HB3 H1 E 8 6 4 1.090 109.500 60.000 0.02717 + 10 HB2 H1 E 8 6 4 1.090 109.500 300.000 0.02717 + 11 SG S5 E 8 6 4 1.810 116.000 180.000 -0.51567 + 12 C C M 6 4 3 1.522 111.100 180.000 0.61600 + 13 O O E 12 6 4 1.229 120.500 0.000 -0.50400 + +IMPROPER + -M CA N HN + CA +M C O + +DONE +HISTIDINE DELTAH + + HD3 INT 1 + CORR OMIT DU BEG +0.00000 + 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 + 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 + 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 + 4 N N M 3 2 1 1.335 116.600 180.000 -0.41570 + 5 H H E 4 3 2 1.010 119.800 0.000 0.27190 + 6 CA CT M 4 3 2 1.449 121.900 180.000 0.01880 + 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.08810 + 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.19087 + 9 HB2 HC E 8 6 4 1.090 109.500 300.000 0.02593 + 10 HB3 HC E 8 6 4 1.090 109.500 60.000 0.02593 + 11 CG CC S 8 6 4 1.510 115.000 180.000 -0.23217 + 12 ND1 NA B 11 8 6 1.390 122.000 180.000 -0.00378 + 13 HD1 H E 12 11 8 1.010 126.000 0.000 0.27721 + 14 CE1 CR B 12 11 8 1.320 108.000 180.000 -0.07313 + 15 HE1 H5 E 14 12 11 1.090 120.000 180.000 0.15761 + 16 NE2 N4 S 14 12 11 1.310 109.000 0.000 -0.20593 + 17 CD2 CV S 16 14 12 1.360 110.000 0.000 0.04659 + 18 HD2 H4 E 17 16 14 1.090 120.000 180.000 0.10306 + 19 C C M 6 4 3 1.522 111.100 180.000 0.59730 + 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790 + +LOOP + CG CD2 + +IMPROPER + -M CA N H + CA +M C O + CG CE1 ND1 HD1 + CG NE2 CD2 HD2 + ND1 NE2 CE1 HE1 + ND1 CD2 CG CB + +DONE +Zinc(II) Ion + + ZN5 INT 1 + CORR OMIT DU BEG +0.00000 + 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 + 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 + 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 + 4 ZN ZN M 3 2 1 1.000 90.000 180.000 0.46992 + +DONE +ASPARTIC ACID + + AP1 INT 1 + CORR OMIT DU BEG +0.00000 + 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 + 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 + 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 + 4 N N M 3 2 1 1.335 116.600 180.000 -0.51630 + 5 H H E 4 3 2 1.010 119.800 0.000 0.29360 + 6 CA CT M 4 3 2 1.449 121.900 180.000 0.03810 + 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.08800 + 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.24878 + 9 HB2 HC E 8 6 4 1.090 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CD2 HD2 + ND1 NE2 CE1 HE1 + ND1 CD2 CG CB + +DONE +HISTIDINE EPSILONH + + HE3 INT 1 + CORR OMIT DU BEG +0.00000 + 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 + 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 + 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 + 4 N N M 3 2 1 1.335 116.600 180.000 -0.41570 + 5 H H E 4 3 2 1.010 119.800 0.000 0.27190 + 6 CA CT M 4 3 2 1.449 121.900 180.000 -0.05810 + 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.13600 + 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.47187 + 9 HB2 HC E 8 6 4 1.090 109.500 300.000 -0.07714 + 10 HB3 HC E 8 6 4 1.090 109.500 60.000 -0.07714 + 11 CG CC S 8 6 4 1.510 115.000 180.000 -0.24053 + 12 ND1 N0 S 11 8 6 1.390 122.000 180.000 0.04467 + 13 CE1 CR B 12 11 8 1.320 108.000 180.000 -0.08704 + 14 HE1 H5 E 13 12 11 1.090 120.000 180.000 0.16785 + 15 NE2 NA B 13 12 11 1.310 109.000 0.000 -0.13156 + 16 HE2 H E 15 13 12 1.010 125.000 180.000 0.33211 + 17 CD2 CW S 15 13 12 1.360 110.000 0.000 -0.11505 + 18 HD2 H4 E 17 15 13 1.090 120.000 180.000 0.14818 + 19 C C M 6 4 3 1.522 111.100 180.000 0.59730 + 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790 + +LOOP + CG CD2 + +IMPROPER + -M CA N H + CA +M C O + CE1 CD2 NE2 HE2 + CG NE2 CD2 HD2 + ND1 NE2 CE1 HE1 + ND1 CD2 CG CB + +DONE +hydroxyl + + OH1 INT 1 + CORR OMIT DU BEG +0.00000 + 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 + 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 + 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 + 4 O O2 M 3 2 1 1.540 111.208 180.000 -1.00476 + 5 H1 HO E 4 3 2 0.947 97.223 90.000 0.41281 + +DONE +Zinc(II) Ion + + ZN7 INT 1 + CORR OMIT DU BEG +0.00000 + 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 + 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 + 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 + 4 ZN ZN M 3 2 1 1.000 90.000 180.000 0.66660 + +DONE +HISTIDINE DELTAH + + HDA INT 1 + CORR OMIT DU BEG +0.00000 + 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 + 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 + 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 + 4 N N M 3 2 1 1.335 116.600 180.000 -0.41570 + 5 H H E 4 3 2 1.010 119.800 0.000 0.27190 + 6 CA CT M 4 3 2 1.449 121.900 180.000 0.01880 + 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.08810 + 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.74837 + 9 HB2 HC E 8 6 4 1.090 109.500 300.000 -0.11954 + 10 HB3 HC E 8 6 4 1.090 109.500 60.000 -0.11954 + 11 CG CC S 8 6 4 1.510 115.000 180.000 -0.41256 + 12 ND1 NA B 11 8 6 1.390 122.000 180.000 -0.12169 + 13 HD1 H E 12 11 8 1.010 126.000 0.000 0.32152 + 14 CE1 CR B 12 11 8 1.320 108.000 180.000 0.15077 + 15 HE1 H5 E 14 12 11 1.090 120.000 180.000 0.16196 + 16 NE2 NT S 14 12 11 1.310 109.000 0.000 -0.61460 + 17 CD2 CV S 16 14 12 1.360 110.000 0.000 0.33532 + 18 HD2 H4 E 17 16 14 1.090 120.000 180.000 0.01604 + 19 C C M 6 4 3 1.522 111.100 180.000 0.59730 + 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790 + +LOOP + CG CD2 + +IMPROPER + -M CA N H + CA +M C O + CG CE1 ND1 HD1 + CG NE2 CD2 HD2 + ND1 NE2 CE1 HE1 + ND1 CD2 CG CB + +DONE +WATER, TIP3P MODEL + + WT2 INT 1 + CORR OMIT DU BEG +0.00000 + 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 + 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 + 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 + 4 H1 HW M 3 2 1 1.000 101.430 -98.890 0.44434 + 5 O O3 M 4 3 2 0.957 104.520 -39.220 -0.78345 + 6 H2 HW E 5 4 3 0.957 104.520 -151.000 0.44434 + +LOOP + H1 H2 + +DONE +Zinc(II) Ion + + Z11 INT 1 + CORR OMIT DU BEG +0.00000 + 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 + 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 + 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 + 4 ZN ZN M 3 2 1 1.000 90.000 180.000 1.11246 + +DONE +HISTIDINE EPSILONH + + HE6 INT 1 + CORR OMIT DU BEG +0.00000 + 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 + 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 + 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 + 4 N N M 3 2 1 1.335 116.600 180.000 -0.41570 + 5 H H E 4 3 2 1.010 119.800 0.000 0.27190 + 6 CA CT M 4 3 2 1.449 121.900 180.000 -0.05810 + 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.13600 + 8 CB CT 3 6 4 3 1.525 111.100 60.000 1.05997 + 9 HB2 HC E 8 6 4 1.090 109.500 300.000 -0.21528 + 10 HB3 HC E 8 6 4 1.090 109.500 60.000 -0.21528 + 11 CG CC S 8 6 4 1.510 115.000 180.000 -0.28845 + 12 ND1 NY S 11 8 6 1.390 122.000 180.000 -0.49024 + 13 CE1 CR B 12 11 8 1.320 108.000 180.000 -0.00101 + 14 HE1 H5 E 13 12 11 1.090 120.000 180.000 0.15620 + 15 NE2 NA B 13 12 11 1.310 109.000 0.000 -0.04727 + 16 HE2 H E 15 13 12 1.010 125.000 180.000 0.34231 + 17 CD2 CW S 15 13 12 1.360 110.000 0.000 -0.12203 + 18 HD2 H4 E 17 15 13 1.090 120.000 180.000 0.26454 + 19 C C M 6 4 3 1.522 111.100 180.000 0.59730 + 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790 + +LOOP + CG CD2 + +IMPROPER + -M CA N H + CA +M C O + CE1 CD2 NE2 HE2 + CG NE2 CD2 HD2 + ND1 NE2 CE1 HE1 + ND1 CD2 CG CB + +DONE +WATER, TIP3P MODEL + + WT3 INT 1 + CORR OMIT DU BEG +0.00000 + 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 + 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 + 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 + 4 H1 HW M 3 2 1 1.000 101.430 -98.890 0.40063 + 5 O O4 M 4 3 2 0.957 104.520 -39.220 -0.60020 + 6 H2 HW E 5 4 3 0.957 104.520 -151.000 0.40063 + +LOOP + H1 H2 + +DONE +Zinc(II) Ion + + Z12 INT 1 + CORR OMIT DU BEG +0.00000 + 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 + 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 + 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 + 4 ZN ZN M 3 2 1 1.000 90.000 180.000 0.98985 + +DONE +STOP
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/leap_testfile.txt Thu Jan 27 17:19:33 2022 +0000 @@ -0,0 +1,14 @@ +source oldff/leaprc.ff14SB +loadAmberParams frcmod.ff14SB +loadAmberParams frcmod.ionsjc_tip4pew +loadAmberPrep sample.dat +loadAmberParams sample.dat +mol = loadPdb sample.dat +bond mol.114.ZN mol.5.SG +set mol box 12 +addIons mol Cl- 0 +addIons mol Na+ 0 +saveAmberParm mol out/saveAmberParm_topologyfilename_9_1.prmtop out/saveAmberParm_coordinatefilename_9_2.inpcrd +savePdb mol out/savePdb_filename_10_1.pdb +quit + \ No newline at end of file
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/sarscov2_helicase_ZincBindingDomain.pdb Thu Jan 27 17:19:33 2022 +0000 @@ -0,0 +1,1663 @@ +ATOM 1 N ALA 1 451.649 -5.712 69.486 1.00 0.00 +ATOM 2 H1 ALA 1 450.883 -6.309 69.206 1.00 0.00 +ATOM 3 H2 ALA 1 451.742 -5.736 70.492 1.00 0.00 +ATOM 4 H3 ALA 1 452.505 -6.045 69.064 1.00 0.00 +ATOM 5 CA ALA 1 451.382 -4.305 69.037 1.00 0.00 +ATOM 6 HA ALA 1 450.489 -3.941 69.546 1.00 0.00 +ATOM 7 CB ALA 1 452.583 -3.448 69.480 1.00 0.00 +ATOM 8 HB1 ALA 1 453.487 -3.780 68.967 1.00 0.00 +ATOM 9 HB2 ALA 1 452.399 -2.399 69.241 1.00 0.00 +ATOM 10 HB3 ALA 1 452.726 -3.537 70.558 1.00 0.00 +ATOM 11 C ALA 1 451.177 -4.128 67.546 1.00 0.00 +ATOM 12 O ALA 1 450.896 -3.027 67.092 1.00 0.00 +ATOM 13 N VAL 2 451.298 -5.210 66.754 1.00 0.00 +ATOM 14 H VAL 2 451.475 -6.116 67.161 1.00 0.00 +ATOM 15 CA VAL 2 451.264 -5.158 65.309 1.00 0.00 +ATOM 16 HA VAL 2 451.033 -4.151 64.977 1.00 0.00 +ATOM 17 CB VAL 2 452.586 -5.609 64.686 1.00 0.00 +ATOM 18 HB VAL 2 452.672 -6.695 64.753 1.00 0.00 +ATOM 19 CG1 VAL 2 452.667 -5.189 63.207 1.00 0.00 +ATOM 20 HG11 VAL 2 452.654 -4.102 63.129 1.00 0.00 +ATOM 21 HG12 VAL 2 453.594 -5.566 62.774 1.00 0.00 +ATOM 22 HG13 VAL 2 451.831 -5.606 62.645 1.00 0.00 +ATOM 23 CG2 VAL 2 453.765 -4.981 65.459 1.00 0.00 +ATOM 24 HG21 VAL 2 453.849 -5.408 66.458 1.00 0.00 +ATOM 25 HG22 VAL 2 454.698 -5.192 64.934 1.00 0.00 +ATOM 26 HG23 VAL 2 453.640 -3.899 65.527 1.00 0.00 +ATOM 27 C VAL 2 450.137 -6.087 64.929 1.00 0.00 +ATOM 28 O VAL 2 449.922 -7.082 65.623 1.00 0.00 +ATOM 29 N GLY 3 449.347 -5.763 63.894 1.00 0.00 +ATOM 30 H GLY 3 449.526 -4.931 63.349 1.00 0.00 +ATOM 31 CA GLY 3 448.202 -6.590 63.544 1.00 0.00 +ATOM 32 HA2 GLY 3 448.526 -7.622 63.401 1.00 0.00 +ATOM 33 HA3 GLY 3 447.482 -6.565 64.363 1.00 0.00 +ATOM 34 C GLY 3 447.521 -6.135 62.292 1.00 0.00 +ATOM 35 O GLY 3 448.018 -5.272 61.574 1.00 0.00 +ATOM 36 N ALA 4 446.339 -6.701 61.997 1.00 0.00 +ATOM 37 H ALA 4 445.958 -7.398 62.619 1.00 0.00 +ATOM 38 CA ALA 4 445.540 -6.325 60.855 1.00 0.00 +ATOM 39 HA ALA 4 446.178 -5.964 60.047 1.00 0.00 +ATOM 40 CB ALA 4 444.767 -7.548 60.344 1.00 0.00 +ATOM 41 HB1 ALA 4 444.285 -8.067 61.175 1.00 0.00 +ATOM 42 HB2 ALA 4 444.004 -7.235 59.630 1.00 0.00 +ATOM 43 HB3 ALA 4 445.457 -8.229 59.843 1.00 0.00 +ATOM 44 C ALA 4 444.515 -5.266 61.193 1.00 0.00 +ATOM 45 O ALA 4 443.754 -5.390 62.151 1.00 0.00 +ATOM 46 N CY1 5 444.443 -4.188 60.391 1.00 0.00 +ATOM 47 HN CY1 5 445.076 -4.102 59.609 1.00 0.00 +ATOM 48 CA CY1 5 443.446 -3.151 60.572 1.00 0.00 +ATOM 49 HA CY1 5 443.649 -2.656 61.519 1.00 0.00 +ATOM 50 CB CY1 5 443.597 -2.100 59.443 1.00 0.00 +ATOM 51 HB3 CY1 5 443.538 -2.611 58.481 1.00 0.00 +ATOM 52 HB2 CY1 5 444.592 -1.667 59.526 1.00 0.00 +ATOM 53 SG CY1 5 442.360 -0.739 59.440 1.00 0.00 +ATOM 54 C CY1 5 442.003 -3.650 60.562 1.00 0.00 +ATOM 55 O CY1 5 441.581 -4.352 59.650 1.00 0.00 +ATOM 56 N VAL 6 441.181 -3.202 61.531 1.00 0.00 +ATOM 57 H VAL 6 441.551 -2.562 62.217 1.00 0.00 +ATOM 58 CA VAL 6 439.807 -3.651 61.711 1.00 0.00 +ATOM 59 HA VAL 6 439.841 -4.737 61.801 1.00 0.00 +ATOM 60 CB VAL 6 439.262 -3.088 63.028 1.00 0.00 +ATOM 61 HB VAL 6 440.042 -3.201 63.783 1.00 0.00 +ATOM 62 CG1 VAL 6 438.946 -1.586 62.913 1.00 0.00 +ATOM 63 HG11 VAL 6 438.030 -1.442 62.345 1.00 0.00 +ATOM 64 HG12 VAL 6 438.795 -1.165 63.904 1.00 0.00 +ATOM 65 HG13 VAL 6 439.765 -1.063 62.428 1.00 0.00 +ATOM 66 CG2 VAL 6 438.038 -3.872 63.542 1.00 0.00 +ATOM 67 HG21 VAL 6 438.285 -4.931 63.623 1.00 0.00 +ATOM 68 HG22 VAL 6 437.755 -3.500 64.527 1.00 0.00 +ATOM 69 HG23 VAL 6 437.192 -3.749 62.866 1.00 0.00 +ATOM 70 C VAL 6 438.894 -3.326 60.530 1.00 0.00 +ATOM 71 O VAL 6 437.857 -3.949 60.325 1.00 0.00 +ATOM 72 N LEU 7 439.268 -2.343 59.693 1.00 0.00 +ATOM 73 H LEU 7 440.138 -1.852 59.853 1.00 0.00 +ATOM 74 CA LEU 7 438.444 -1.935 58.579 1.00 0.00 +ATOM 75 HA LEU 7 437.407 -2.238 58.721 1.00 0.00 +ATOM 76 CB LEU 7 438.513 -0.402 58.537 1.00 0.00 +ATOM 77 HB2 LEU 7 439.554 -0.096 58.655 1.00 0.00 +ATOM 78 HB3 LEU 7 438.191 -0.040 57.558 1.00 0.00 +ATOM 79 CG LEU 7 437.649 0.258 59.614 1.00 0.00 +ATOM 80 HG LEU 7 437.630 -0.356 60.509 1.00 0.00 +ATOM 81 CD1 LEU 7 438.227 1.622 59.983 1.00 0.00 +ATOM 82 HD11 LEU 7 438.240 2.275 59.109 1.00 0.00 +ATOM 83 HD12 LEU 7 437.627 2.083 60.768 1.00 0.00 +ATOM 84 HD13 LEU 7 439.244 1.495 60.341 1.00 0.00 +ATOM 85 CD2 LEU 7 436.223 0.406 59.089 1.00 0.00 +ATOM 86 HD21 LEU 7 435.859 -0.544 58.697 1.00 0.00 +ATOM 87 HD22 LEU 7 435.586 0.710 59.906 1.00 0.00 +ATOM 88 HD23 LEU 7 436.184 1.160 58.301 1.00 0.00 +ATOM 89 C LEU 7 438.895 -2.422 57.218 1.00 0.00 +ATOM 90 O LEU 7 438.073 -2.696 56.350 1.00 0.00 +ATOM 91 N CY1 8 440.216 -2.516 56.980 1.00 0.00 +ATOM 92 HN CY1 8 440.876 -2.274 57.707 1.00 0.00 +ATOM 93 CA CY1 8 440.734 -2.778 55.645 1.00 0.00 +ATOM 94 HA CY1 8 439.932 -3.089 54.976 1.00 0.00 +ATOM 95 CB CY1 8 441.394 -1.500 55.041 1.00 0.00 +ATOM 96 HB3 CY1 8 440.664 -0.690 55.069 1.00 0.00 +ATOM 97 HB2 CY1 8 441.628 -1.690 53.992 1.00 0.00 +ATOM 98 SG CY1 8 442.927 -0.929 55.864 1.00 0.00 +ATOM 99 C CY1 8 441.758 -3.880 55.649 1.00 0.00 +ATOM 100 O CY1 8 442.398 -4.140 54.634 1.00 0.00 +ATOM 101 N ASN 9 441.979 -4.516 56.811 1.00 0.00 +ATOM 102 H ASN 9 441.458 -4.214 57.622 1.00 0.00 +ATOM 103 CA ASN 9 442.845 -5.661 57.000 1.00 0.00 +ATOM 104 HA ASN 9 442.736 -5.911 58.054 1.00 0.00 +ATOM 105 CB ASN 9 442.332 -6.878 56.184 1.00 0.00 +ATOM 106 HB2 ASN 9 441.272 -6.756 55.955 1.00 0.00 +ATOM 107 HB3 ASN 9 442.876 -6.951 55.241 1.00 0.00 +ATOM 108 CG ASN 9 442.475 -8.159 56.994 1.00 0.00 +ATOM 109 OD1 ASN 9 441.910 -8.288 58.081 1.00 0.00 +ATOM 110 ND2 ASN 9 443.232 -9.147 56.474 1.00 0.00 +ATOM 111 HD21 ASN 9 443.363 -9.994 57.004 1.00 0.00 +ATOM 112 HD22 ASN 9 443.679 -9.024 55.579 1.00 0.00 +ATOM 113 C ASN 9 444.345 -5.426 56.797 1.00 0.00 +ATOM 114 O ASN 9 445.158 -6.284 57.129 1.00 0.00 +ATOM 115 N SER 10 444.776 -4.254 56.269 1.00 0.00 +ATOM 116 H SER 10 444.096 -3.553 56.003 1.00 0.00 +ATOM 117 CA SER 10 446.186 -3.929 56.087 1.00 0.00 +ATOM 118 HA SER 10 446.603 -4.657 55.390 1.00 0.00 +ATOM 119 CB SER 10 446.484 -2.517 55.526 1.00 0.00 +ATOM 120 HB2 SER 10 446.313 -1.770 56.302 1.00 0.00 +ATOM 121 HB3 SER 10 447.530 -2.472 55.221 1.00 0.00 +ATOM 122 OG SER 10 445.652 -2.199 54.421 1.00 0.00 +ATOM 123 HG SER 10 445.490 -3.001 53.918 1.00 0.00 +ATOM 124 C SER 10 446.971 -3.986 57.375 1.00 0.00 +ATOM 125 O SER 10 446.491 -3.565 58.428 1.00 0.00 +ATOM 126 N GLN 11 448.210 -4.503 57.307 1.00 0.00 +ATOM 127 H GLN 11 448.567 -4.809 56.415 1.00 0.00 +ATOM 128 CA GLN 11 449.085 -4.605 58.453 1.00 0.00 +ATOM 129 HA GLN 11 448.521 -5.138 59.214 1.00 0.00 +ATOM 130 CB GLN 11 450.332 -5.452 58.100 1.00 0.00 +ATOM 131 HB2 GLN 11 450.244 -5.820 57.076 1.00 0.00 +ATOM 132 HB3 GLN 11 451.221 -4.822 58.128 1.00 0.00 +ATOM 133 CG GLN 11 450.566 -6.681 59.018 1.00 0.00 +ATOM 134 HG2 GLN 11 451.385 -7.266 58.598 1.00 0.00 +ATOM 135 HG3 GLN 11 450.885 -6.314 59.995 1.00 0.00 +ATOM 136 CD GLN 11 449.365 -7.618 59.235 1.00 0.00 +ATOM 137 OE1 GLN 11 449.260 -8.268 60.276 1.00 0.00 +ATOM 138 NE2 GLN 11 448.445 -7.721 58.251 1.00 0.00 +ATOM 139 HE21 GLN 11 448.565 -7.205 57.394 1.00 0.00 +ATOM 140 HE22 GLN 11 447.627 -8.294 58.398 1.00 0.00 +ATOM 141 C GLN 11 449.444 -3.248 59.028 1.00 0.00 +ATOM 142 O GLN 11 449.590 -2.268 58.301 1.00 0.00 +ATOM 143 N THR 12 449.529 -3.148 60.357 1.00 0.00 +ATOM 144 H THR 12 449.375 -3.966 60.930 1.00 0.00 +ATOM 145 CA THR 12 449.638 -1.861 61.028 1.00 0.00 +ATOM 146 HA THR 12 450.287 -1.205 60.445 1.00 0.00 +ATOM 147 CB THR 12 448.294 -1.143 61.233 1.00 0.00 +ATOM 148 HB THR 12 447.881 -0.944 60.246 1.00 0.00 +ATOM 149 CG2 THR 12 447.286 -2.025 61.987 1.00 0.00 +ATOM 150 HG21 THR 12 447.683 -2.348 62.946 1.00 0.00 +ATOM 151 HG22 THR 12 446.371 -1.460 62.161 1.00 0.00 +ATOM 152 HG23 THR 12 447.025 -2.891 61.382 1.00 0.00 +ATOM 153 OG1 THR 12 448.436 0.100 61.929 1.00 0.00 +ATOM 154 HG1 THR 12 447.570 0.521 61.984 1.00 0.00 +ATOM 155 C THR 12 450.274 -2.070 62.374 1.00 0.00 +ATOM 156 O THR 12 450.214 -3.156 62.943 1.00 0.00 +ATOM 157 N SER 13 450.886 -1.013 62.933 1.00 0.00 +ATOM 158 H SER 13 450.903 -0.137 62.429 1.00 0.00 +ATOM 159 CA SER 13 451.430 -1.025 64.281 1.00 0.00 +ATOM 160 HA SER 13 451.395 -2.033 64.688 1.00 0.00 +ATOM 161 CB SER 13 452.906 -0.557 64.324 1.00 0.00 +ATOM 162 HB2 SER 13 453.296 -0.653 65.338 1.00 0.00 +ATOM 163 HB3 SER 13 453.495 -1.207 63.676 1.00 0.00 +ATOM 164 OG SER 13 453.069 0.799 63.881 1.00 0.00 +ATOM 165 HG SER 13 452.646 1.375 64.524 1.00 0.00 +ATOM 166 C SER 13 450.661 -0.132 65.218 1.00 0.00 +ATOM 167 O SER 13 451.108 0.129 66.336 1.00 0.00 +ATOM 168 N LEU 14 449.497 0.365 64.781 1.00 0.00 +ATOM 169 H LEU 14 449.160 0.098 63.866 1.00 0.00 +ATOM 170 CA LEU 14 448.724 1.350 65.502 1.00 0.00 +ATOM 171 HA LEU 14 449.271 1.660 66.388 1.00 0.00 +ATOM 172 CB LEU 14 448.455 2.613 64.650 1.00 0.00 +ATOM 173 HB2 LEU 14 447.796 2.334 63.838 1.00 0.00 +ATOM 174 HB3 LEU 14 447.935 3.355 65.258 1.00 0.00 +ATOM 175 CG LEU 14 449.708 3.252 64.031 1.00 0.00 +ATOM 176 HG LEU 14 450.297 2.486 63.526 1.00 0.00 +ATOM 177 CD1 LEU 14 449.312 4.280 62.963 1.00 0.00 +ATOM 178 HD11 LEU 14 448.682 5.052 63.406 1.00 0.00 +ATOM 179 HD12 LEU 14 450.200 4.740 62.532 1.00 0.00 +ATOM 180 HD13 LEU 14 448.754 3.787 62.166 1.00 0.00 +ATOM 181 CD2 LEU 14 450.580 3.903 65.106 1.00 0.00 +ATOM 182 HD21 LEU 14 450.842 3.177 65.874 1.00 0.00 +ATOM 183 HD22 LEU 14 451.497 4.260 64.645 1.00 0.00 +ATOM 184 HD23 LEU 14 450.056 4.740 65.564 1.00 0.00 +ATOM 185 C LEU 14 447.373 0.818 65.935 1.00 0.00 +ATOM 186 O LEU 14 446.705 0.048 65.240 1.00 0.00 +ATOM 187 N ARG 15 446.934 1.256 67.124 1.00 0.00 +ATOM 188 H ARG 15 447.530 1.880 67.650 1.00 0.00 +ATOM 189 CA ARG 15 445.597 1.057 67.639 1.00 0.00 +ATOM 190 HA ARG 15 444.930 0.741 66.840 1.00 0.00 +ATOM 191 CB ARG 15 445.590 0.027 68.799 1.00 0.00 +ATOM 192 HB2 ARG 15 446.229 0.418 69.590 1.00 0.00 +ATOM 193 HB3 ARG 15 444.580 -0.049 69.205 1.00 0.00 +ATOM 194 CG ARG 15 446.067 -1.388 68.411 1.00 0.00 +ATOM 195 HG2 ARG 15 445.247 -1.903 67.913 1.00 0.00 +ATOM 196 HG3 ARG 15 446.900 -1.334 67.711 1.00 0.00 +ATOM 197 CD ARG 15 446.506 -2.221 69.612 1.00 0.00 +ATOM 198 HD2 ARG 15 445.737 -2.180 70.384 1.00 0.00 +ATOM 199 HD3 ARG 15 446.665 -3.254 69.303 1.00 0.00 +ATOM 200 NE ARG 15 447.802 -1.630 70.089 1.00 0.00 +ATOM 201 HE ARG 15 448.365 -1.149 69.401 1.00 0.00 +ATOM 202 CZ ARG 15 448.246 -1.690 71.348 1.00 0.00 +ATOM 203 NH1 ARG 15 447.553 -2.309 72.300 1.00 0.00 +ATOM 204 HH11 ARG 15 447.973 -2.446 73.205 1.00 0.00 +ATOM 205 HH12 ARG 15 446.639 -2.687 72.098 1.00 0.00 +ATOM 206 NH2 ARG 15 449.418 -1.141 71.655 1.00 0.00 +ATOM 207 HH21 ARG 15 449.943 -0.651 70.943 1.00 0.00 +ATOM 208 HH22 ARG 15 449.769 -1.170 72.599 1.00 0.00 +ATOM 209 C ARG 15 445.110 2.375 68.209 1.00 0.00 +ATOM 210 O ARG 15 445.907 3.215 68.625 1.00 0.00 +ATOM 211 N CY4 16 443.788 2.613 68.293 1.00 0.00 +ATOM 212 HN CY4 16 443.119 1.934 67.958 1.00 0.00 +ATOM 213 CA CY4 16 443.311 3.779 69.019 1.00 0.00 +ATOM 214 HA CY4 16 444.025 4.597 68.918 1.00 0.00 +ATOM 215 CB CY4 16 441.972 4.308 68.474 1.00 0.00 +ATOM 216 HB3 CY4 16 441.173 3.602 68.703 1.00 0.00 +ATOM 217 HB2 CY4 16 442.046 4.405 67.390 1.00 0.00 +ATOM 218 SG CY4 16 441.584 5.951 69.175 1.00 0.00 +ATOM 219 C CY4 16 443.150 3.442 70.495 1.00 0.00 +ATOM 220 O CY4 16 442.513 2.453 70.850 1.00 0.00 +ATOM 221 N GLY 17 443.719 4.254 71.409 1.00 0.00 +ATOM 222 H GLY 17 444.239 5.064 71.104 1.00 0.00 +ATOM 223 CA GLY 17 443.633 3.960 72.835 1.00 0.00 +ATOM 224 HA2 GLY 17 443.658 2.882 72.998 1.00 0.00 +ATOM 225 HA3 GLY 17 444.507 4.392 73.320 1.00 0.00 +ATOM 226 C GLY 17 442.410 4.514 73.484 1.00 0.00 +ATOM 227 O GLY 17 442.063 4.120 74.590 1.00 0.00 +ATOM 228 N ALA 18 441.728 5.456 72.816 1.00 0.00 +ATOM 229 H ALA 18 442.075 5.760 71.916 1.00 0.00 +ATOM 230 CA ALA 18 440.457 5.972 73.276 1.00 0.00 +ATOM 231 HA ALA 18 440.542 6.244 74.330 1.00 0.00 +ATOM 232 CB ALA 18 440.121 7.239 72.480 1.00 0.00 +ATOM 233 HB1 ALA 18 440.573 7.218 71.493 1.00 0.00 +ATOM 234 HB2 ALA 18 439.042 7.377 72.421 1.00 0.00 +ATOM 235 HB3 ALA 18 440.541 8.097 73.008 1.00 0.00 +ATOM 236 C ALA 18 439.298 4.993 73.142 1.00 0.00 +ATOM 237 O ALA 18 438.401 4.919 73.980 1.00 0.00 +ATOM 238 N CY4 19 439.289 4.217 72.043 1.00 0.00 +ATOM 239 HN CY4 19 440.087 4.221 71.424 1.00 0.00 +ATOM 240 CA CY4 19 438.253 3.250 71.749 1.00 0.00 +ATOM 241 HA CY4 19 437.278 3.692 71.962 1.00 0.00 +ATOM 242 CB CY4 19 438.274 2.807 70.253 1.00 0.00 +ATOM 243 HB3 CY4 19 437.396 2.192 70.051 1.00 0.00 +ATOM 244 HB2 CY4 19 439.160 2.200 70.085 1.00 0.00 +ATOM 245 SG CY4 19 438.331 4.170 69.070 1.00 0.00 +ATOM 246 C CY4 19 438.473 2.024 72.631 1.00 0.00 +ATOM 247 O CY4 19 439.539 1.415 72.597 1.00 0.00 +ATOM 248 N ILE 20 437.481 1.619 73.448 1.00 0.00 +ATOM 249 H ILE 20 436.608 2.127 73.433 1.00 0.00 +ATOM 250 CA ILE 20 437.650 0.621 74.506 1.00 0.00 +ATOM 251 HA ILE 20 438.430 1.013 75.162 1.00 0.00 +ATOM 252 CB ILE 20 436.398 0.441 75.346 1.00 0.00 +ATOM 253 HB ILE 20 436.533 -0.419 76.005 1.00 0.00 +ATOM 254 CG2 ILE 20 436.260 1.688 76.231 1.00 0.00 +ATOM 255 HG21 ILE 20 436.095 2.579 75.622 1.00 0.00 +ATOM 256 HG22 ILE 20 435.416 1.569 76.910 1.00 0.00 +ATOM 257 HG23 ILE 20 437.159 1.825 76.833 1.00 0.00 +ATOM 258 CG1 ILE 20 435.133 0.234 74.487 1.00 0.00 +ATOM 259 HG12 ILE 20 434.851 1.153 73.971 1.00 0.00 +ATOM 260 HG13 ILE 20 435.341 -0.527 73.735 1.00 0.00 +ATOM 261 CD1 ILE 20 433.949 -0.264 75.316 1.00 0.00 +ATOM 262 HD11 ILE 20 434.284 -0.962 76.083 1.00 0.00 +ATOM 263 HD12 ILE 20 433.450 0.580 75.794 1.00 0.00 +ATOM 264 HD13 ILE 20 433.241 -0.765 74.659 1.00 0.00 +ATOM 265 C ILE 20 438.130 -0.763 74.119 1.00 0.00 +ATOM 266 O ILE 20 438.783 -1.439 74.912 1.00 0.00 +ATOM 267 N ARG 21 437.849 -1.254 72.900 1.00 0.00 +ATOM 268 H ARG 21 437.303 -0.716 72.242 1.00 0.00 +ATOM 269 CA ARG 21 438.354 -2.554 72.510 1.00 0.00 +ATOM 270 HA ARG 21 438.476 -3.176 73.392 1.00 0.00 +ATOM 271 CB ARG 21 437.369 -3.277 71.556 1.00 0.00 +ATOM 272 HB2 ARG 21 437.270 -2.685 70.644 1.00 0.00 +ATOM 273 HB3 ARG 21 437.798 -4.238 71.267 1.00 0.00 +ATOM 274 CG ARG 21 435.944 -3.549 72.106 1.00 0.00 +ATOM 275 HG2 ARG 21 435.418 -2.597 72.184 1.00 0.00 +ATOM 276 HG3 ARG 21 435.426 -4.116 71.337 1.00 0.00 +ATOM 277 CD ARG 21 435.776 -4.281 73.452 1.00 0.00 +ATOM 278 HD2 ARG 21 435.702 -3.534 74.243 1.00 0.00 +ATOM 279 HD3 ARG 21 434.862 -4.872 73.456 1.00 0.00 +ATOM 280 NE ARG 21 436.972 -5.119 73.729 1.00 0.00 +ATOM 281 HE ARG 21 437.727 -4.673 74.227 1.00 0.00 +ATOM 282 CZ ARG 21 437.085 -6.424 73.475 1.00 0.00 +ATOM 283 NH1 ARG 21 436.185 -7.072 72.784 1.00 0.00 +ATOM 284 HH11 ARG 21 436.303 -8.053 72.584 1.00 0.00 +ATOM 285 HH12 ARG 21 435.442 -6.560 72.352 1.00 0.00 +ATOM 286 NH2 ARG 21 438.168 -7.023 73.935 1.00 0.00 +ATOM 287 HH21 ARG 21 438.833 -6.512 74.494 1.00 0.00 +ATOM 288 HH22 ARG 21 438.306 -8.006 73.763 1.00 0.00 +ATOM 289 C ARG 21 439.726 -2.482 71.865 1.00 0.00 +ATOM 290 O ARG 21 440.265 -3.505 71.452 1.00 0.00 +ATOM 291 N ARG 22 440.343 -1.280 71.811 1.00 0.00 +ATOM 292 H ARG 22 439.858 -0.479 72.189 1.00 0.00 +ATOM 293 CA ARG 22 441.668 -1.033 71.256 1.00 0.00 +ATOM 294 HA ARG 22 441.767 0.048 71.166 1.00 0.00 +ATOM 295 CB ARG 22 442.755 -1.495 72.262 1.00 0.00 +ATOM 296 HB2 ARG 22 442.437 -2.424 72.738 1.00 0.00 +ATOM 297 HB3 ARG 22 443.702 -1.691 71.761 1.00 0.00 +ATOM 298 CG ARG 22 443.070 -0.435 73.342 1.00 0.00 +ATOM 299 HG2 ARG 22 443.761 0.291 72.913 1.00 0.00 +ATOM 300 HG3 ARG 22 442.155 0.092 73.617 1.00 0.00 +ATOM 301 CD ARG 22 443.670 -1.043 74.619 1.00 0.00 +ATOM 302 HD2 ARG 22 442.872 -1.460 75.235 1.00 0.00 +ATOM 303 HD3 ARG 22 444.349 -1.845 74.330 1.00 0.00 +ATOM 304 NE ARG 22 444.415 0.020 75.386 1.00 0.00 +ATOM 305 HE ARG 22 443.981 0.930 75.448 1.00 0.00 +ATOM 306 CZ ARG 22 445.616 -0.157 75.958 1.00 0.00 +ATOM 307 NH1 ARG 22 446.239 -1.333 75.931 1.00 0.00 +ATOM 308 HH11 ARG 22 445.783 -2.130 75.515 1.00 0.00 +ATOM 309 HH12 ARG 22 447.124 -1.444 76.401 1.00 0.00 +ATOM 310 NH2 ARG 22 446.221 0.871 76.550 1.00 0.00 +ATOM 311 HH21 ARG 22 445.741 1.755 76.634 1.00 0.00 +ATOM 312 HH22 ARG 22 447.134 0.757 76.963 1.00 0.00 +ATOM 313 C ARG 22 441.900 -1.574 69.842 1.00 0.00 +ATOM 314 O ARG 22 442.896 -2.263 69.599 1.00 0.00 +ATOM 315 N PRO 23 441.015 -1.281 68.885 1.00 0.00 +ATOM 316 CD PRO 23 440.001 -0.229 68.986 1.00 0.00 +ATOM 317 HD2 PRO 23 440.401 0.650 69.489 1.00 0.00 +ATOM 318 HD3 PRO 23 439.119 -0.609 69.503 1.00 0.00 +ATOM 319 CG PRO 23 439.646 0.115 67.547 1.00 0.00 +ATOM 320 HG2 PRO 23 440.330 0.873 67.161 1.00 0.00 +ATOM 321 HG3 PRO 23 438.614 0.452 67.472 1.00 0.00 +ATOM 322 CB PRO 23 439.868 -1.215 66.828 1.00 0.00 +ATOM 323 HB2 PRO 23 440.050 -1.065 65.765 1.00 0.00 +ATOM 324 HB3 PRO 23 439.007 -1.867 66.976 1.00 0.00 +ATOM 325 CA PRO 23 441.091 -1.814 67.537 1.00 0.00 +ATOM 326 HA PRO 23 441.000 -2.901 67.561 1.00 0.00 +ATOM 327 C PRO 23 442.354 -1.425 66.813 1.00 0.00 +ATOM 328 O PRO 23 442.760 -0.262 66.849 1.00 0.00 +ATOM 329 N PHE 24 442.969 -2.394 66.119 1.00 0.00 +ATOM 330 H PHE 24 442.568 -3.320 66.123 1.00 0.00 +ATOM 331 CA PHE 24 443.995 -2.137 65.137 1.00 0.00 +ATOM 332 HA PHE 24 444.820 -1.623 65.628 1.00 0.00 +ATOM 333 CB PHE 24 444.526 -3.469 64.557 1.00 0.00 +ATOM 334 HB2 PHE 24 443.684 -4.115 64.311 1.00 0.00 +ATOM 335 HB3 PHE 24 445.096 -3.274 63.648 1.00 0.00 +ATOM 336 CG PHE 24 445.419 -4.142 65.552 1.00 0.00 +ATOM 337 CD1 PHE 24 446.740 -3.698 65.699 1.00 0.00 +ATOM 338 HD1 PHE 24 447.101 -2.870 65.107 1.00 0.00 +ATOM 339 CE1 PHE 24 447.594 -4.307 66.623 1.00 0.00 +ATOM 340 HE1 PHE 24 448.604 -3.954 66.718 1.00 0.00 +ATOM 341 CZ PHE 24 447.138 -5.374 67.407 1.00 0.00 +ATOM 342 HZ PHE 24 447.800 -5.847 68.116 1.00 0.00 +ATOM 343 CE2 PHE 24 445.821 -5.829 67.263 1.00 0.00 +ATOM 344 HE2 PHE 24 445.465 -6.658 67.857 1.00 0.00 +ATOM 345 CD2 PHE 24 444.966 -5.213 66.339 1.00 0.00 +ATOM 346 HD2 PHE 24 443.950 -5.567 66.234 1.00 0.00 +ATOM 347 C PHE 24 443.502 -1.258 63.996 1.00 0.00 +ATOM 348 O PHE 24 442.467 -1.511 63.378 1.00 0.00 +ATOM 349 N LEU 25 444.252 -0.188 63.689 1.00 0.00 +ATOM 350 H LEU 25 445.100 -0.009 64.208 1.00 0.00 +ATOM 351 CA LEU 25 443.880 0.768 62.671 1.00 0.00 +ATOM 352 HA LEU 25 443.181 0.308 61.981 1.00 0.00 +ATOM 353 CB LEU 25 443.265 2.055 63.286 1.00 0.00 +ATOM 354 HB2 LEU 25 443.836 2.343 64.170 1.00 0.00 +ATOM 355 HB3 LEU 25 443.358 2.859 62.555 1.00 0.00 +ATOM 356 CG LEU 25 441.771 1.930 63.649 1.00 0.00 +ATOM 357 HG LEU 25 441.648 1.154 64.405 1.00 0.00 +ATOM 358 CD1 LEU 25 441.231 3.250 64.208 1.00 0.00 +ATOM 359 HD11 LEU 25 441.200 4.009 63.425 1.00 0.00 +ATOM 360 HD12 LEU 25 440.225 3.098 64.600 1.00 0.00 +ATOM 361 HD13 LEU 25 441.872 3.598 65.019 1.00 0.00 +ATOM 362 CD2 LEU 25 440.942 1.567 62.413 1.00 0.00 +ATOM 363 HD21 LEU 25 441.175 0.571 62.052 1.00 0.00 +ATOM 364 HD22 LEU 25 439.883 1.587 62.670 1.00 0.00 +ATOM 365 HD23 LEU 25 441.129 2.289 61.619 1.00 0.00 +ATOM 366 C LEU 25 445.088 1.116 61.839 1.00 0.00 +ATOM 367 O LEU 25 446.133 1.500 62.346 1.00 0.00 +ATOM 368 N CY1 26 445.012 0.969 60.500 1.00 0.00 +ATOM 369 HN CY1 26 444.160 0.624 60.080 1.00 0.00 +ATOM 370 CA CY1 26 446.128 1.312 59.638 1.00 0.00 +ATOM 371 HA CY1 26 447.033 0.912 60.074 1.00 0.00 +ATOM 372 CB CY1 26 446.017 0.688 58.219 1.00 0.00 +ATOM 373 HB3 CY1 26 445.708 -0.353 58.301 1.00 0.00 +ATOM 374 HB2 CY1 26 447.012 0.693 57.775 1.00 0.00 +ATOM 375 SG CY1 26 444.877 1.579 57.082 1.00 0.00 +ATOM 376 C CY1 26 446.327 2.803 59.527 1.00 0.00 +ATOM 377 O CY1 26 445.463 3.575 59.920 1.00 0.00 +ATOM 378 N CYS 27 447.445 3.245 58.932 1.00 0.00 +ATOM 379 H CYS 27 448.109 2.570 58.586 1.00 0.00 +ATOM 380 CA CYS 27 447.806 4.648 58.865 1.00 0.00 +ATOM 381 HA CYS 27 447.990 4.978 59.889 1.00 0.00 +ATOM 382 CB CYS 27 449.128 4.802 58.081 1.00 0.00 +ATOM 383 HB2 CYS 27 448.975 4.548 57.034 1.00 0.00 +ATOM 384 HB3 CYS 27 449.466 5.835 58.134 1.00 0.00 +ATOM 385 SG CYS 27 450.410 3.705 58.790 1.00 0.00 +ATOM 386 HG CYS 27 449.824 2.548 58.469 1.00 0.00 +ATOM 387 C CYS 27 446.752 5.567 58.268 1.00 0.00 +ATOM 388 O CYS 27 446.483 6.628 58.827 1.00 0.00 +ATOM 389 N LYS 28 446.093 5.169 57.159 1.00 0.00 +ATOM 390 H LYS 28 446.302 4.270 56.748 1.00 0.00 +ATOM 391 CA LYS 28 444.963 5.916 56.627 1.00 0.00 +ATOM 392 HA LYS 28 445.251 6.964 56.548 1.00 0.00 +ATOM 393 CB LYS 28 444.624 5.417 55.198 1.00 0.00 +ATOM 394 HB2 LYS 28 444.339 4.365 55.249 1.00 0.00 +ATOM 395 HB3 LYS 28 443.771 5.982 54.819 1.00 0.00 +ATOM 396 CG LYS 28 445.793 5.564 54.208 1.00 0.00 +ATOM 397 HG2 LYS 28 446.010 6.625 54.082 1.00 0.00 +ATOM 398 HG3 LYS 28 446.681 5.090 54.614 1.00 0.00 +ATOM 399 CD LYS 28 445.502 4.962 52.823 1.00 0.00 +ATOM 400 HD2 LYS 28 445.194 3.927 52.972 1.00 0.00 +ATOM 401 HD3 LYS 28 444.681 5.503 52.350 1.00 0.00 +ATOM 402 CE LYS 28 446.731 4.978 51.903 1.00 0.00 +ATOM 403 HE2 LYS 28 446.926 5.998 51.569 1.00 0.00 +ATOM 404 HE3 LYS 28 447.593 4.615 52.465 1.00 0.00 +ATOM 405 NZ LYS 28 446.516 4.091 50.738 1.00 0.00 +ATOM 406 HZ1 LYS 28 446.332 3.152 51.064 1.00 0.00 +ATOM 407 HZ2 LYS 28 445.714 4.405 50.212 1.00 0.00 +ATOM 408 HZ3 LYS 28 447.335 4.083 50.149 1.00 0.00 +ATOM 409 C LYS 28 443.715 5.853 57.509 1.00 0.00 +ATOM 410 O LYS 28 443.213 6.876 57.957 1.00 0.00 +ATOM 411 N CY1 29 443.238 4.647 57.894 1.00 0.00 +ATOM 412 HN CY1 29 443.682 3.804 57.561 1.00 0.00 +ATOM 413 CA CY1 29 442.017 4.515 58.687 1.00 0.00 +ATOM 414 HA CY1 29 441.221 5.046 58.166 1.00 0.00 +ATOM 415 CB CY1 29 441.571 3.039 58.819 1.00 0.00 +ATOM 416 HB3 CY1 29 440.651 3.015 59.402 1.00 0.00 +ATOM 417 HB2 CY1 29 442.337 2.479 59.358 1.00 0.00 +ATOM 418 SG CY1 29 441.252 2.245 57.212 1.00 0.00 +ATOM 419 C CY1 29 442.107 5.096 60.089 1.00 0.00 +ATOM 420 O CY1 29 441.122 5.547 60.670 1.00 0.00 +ATOM 421 N CYS 30 443.311 5.102 60.684 1.00 0.00 +ATOM 422 H CYS 30 444.096 4.716 60.185 1.00 0.00 +ATOM 423 CA CYS 30 443.573 5.789 61.928 1.00 0.00 +ATOM 424 HA CYS 30 442.870 5.418 62.674 1.00 0.00 +ATOM 425 CB CYS 30 445.002 5.474 62.418 1.00 0.00 +ATOM 426 HB2 CYS 30 445.169 4.399 62.345 1.00 0.00 +ATOM 427 HB3 CYS 30 445.739 5.982 61.796 1.00 0.00 +ATOM 428 SG CYS 30 445.226 5.944 64.170 1.00 0.00 +ATOM 429 HG CYS 30 445.337 7.262 63.948 1.00 0.00 +ATOM 430 C CYS 30 443.388 7.291 61.802 1.00 0.00 +ATOM 431 O CYS 30 442.767 7.920 62.651 1.00 0.00 +ATOM 432 N TYR 31 443.877 7.897 60.704 1.00 0.00 +ATOM 433 H TYR 31 444.358 7.346 60.007 1.00 0.00 +ATOM 434 CA TYR 31 443.675 9.306 60.423 1.00 0.00 +ATOM 435 HA TYR 31 444.034 9.874 61.280 1.00 0.00 +ATOM 436 CB TYR 31 444.540 9.733 59.206 1.00 0.00 +ATOM 437 HB2 TYR 31 445.583 9.508 59.417 1.00 0.00 +ATOM 438 HB3 TYR 31 444.252 9.152 58.332 1.00 0.00 +ATOM 439 CG TYR 31 444.413 11.200 58.867 1.00 0.00 +ATOM 440 CD1 TYR 31 445.353 12.145 59.315 1.00 0.00 +ATOM 441 HD1 TYR 31 446.193 11.827 59.916 1.00 0.00 +ATOM 442 CE1 TYR 31 445.198 13.504 58.995 1.00 0.00 +ATOM 443 HE1 TYR 31 445.921 14.226 59.344 1.00 0.00 +ATOM 444 CZ TYR 31 444.101 13.922 58.233 1.00 0.00 +ATOM 445 OH TYR 31 443.933 15.282 57.917 1.00 0.00 +ATOM 446 HH TYR 31 444.586 15.844 58.338 1.00 0.00 +ATOM 447 CE2 TYR 31 443.173 12.989 57.765 1.00 0.00 +ATOM 448 HE2 TYR 31 442.330 13.310 57.171 1.00 0.00 +ATOM 449 CD2 TYR 31 443.338 11.634 58.072 1.00 0.00 +ATOM 450 HD2 TYR 31 442.618 10.918 57.699 1.00 0.00 +ATOM 451 C TYR 31 442.209 9.642 60.210 1.00 0.00 +ATOM 452 O TYR 31 441.709 10.572 60.840 1.00 0.00 +ATOM 453 N ASP 32 441.484 8.856 59.383 1.00 0.00 +ATOM 454 H ASP 32 441.948 8.098 58.899 1.00 0.00 +ATOM 455 CA ASP 32 440.075 9.062 59.093 1.00 0.00 +ATOM 456 HA ASP 32 439.948 10.028 58.603 1.00 0.00 +ATOM 457 CB ASP 32 439.561 7.944 58.152 1.00 0.00 +ATOM 458 HB2 ASP 32 439.650 6.976 58.648 1.00 0.00 +ATOM 459 HB3 ASP 32 438.512 8.142 57.942 1.00 0.00 +ATOM 460 CG ASP 32 440.316 7.904 56.836 1.00 0.00 +ATOM 461 OD1 ASP 32 440.565 6.768 56.351 1.00 0.00 +ATOM 462 OD2 ASP 32 440.646 8.995 56.311 1.00 0.00 +ATOM 463 C ASP 32 439.222 9.034 60.359 1.00 0.00 +ATOM 464 O ASP 32 438.350 9.874 60.584 1.00 0.00 +ATOM 465 N HD2 33 439.510 8.061 61.245 1.00 0.00 +ATOM 466 H HD2 33 440.218 7.379 61.008 1.00 0.00 +ATOM 467 CA HD2 33 438.903 7.969 62.556 1.00 0.00 +ATOM 468 HA HD2 33 437.823 7.980 62.420 1.00 0.00 +ATOM 469 CB HD2 33 439.290 6.613 63.191 1.00 0.00 +ATOM 470 HB2 HD2 33 438.903 5.806 62.567 1.00 0.00 +ATOM 471 HB3 HD2 33 440.377 6.527 63.215 1.00 0.00 +ATOM 472 CG HD2 33 438.774 6.429 64.582 1.00 0.00 +ATOM 473 ND1 HD2 33 437.417 6.495 64.818 1.00 0.00 +ATOM 474 HD1 HD2 33 436.683 6.606 64.129 1.00 0.00 +ATOM 475 CE1 HD2 33 437.285 6.394 66.118 1.00 0.00 +ATOM 476 HE1 HD2 33 436.334 6.391 66.631 1.00 0.00 +ATOM 477 NE2 HD2 33 438.483 6.268 66.728 1.00 0.00 +ATOM 478 CD2 HD2 33 439.449 6.289 65.749 1.00 0.00 +ATOM 479 HD2 HD2 33 440.520 6.243 65.885 1.00 0.00 +ATOM 480 C HD2 33 439.262 9.104 63.519 1.00 0.00 +ATOM 481 O HD2 33 438.388 9.763 64.076 1.00 0.00 +ATOM 482 N VAL 34 440.560 9.406 63.750 1.00 0.00 +ATOM 483 H VAL 34 441.293 8.886 63.288 1.00 0.00 +ATOM 484 CA VAL 34 440.924 10.391 64.764 1.00 0.00 +ATOM 485 HA VAL 34 440.313 10.159 65.638 1.00 0.00 +ATOM 486 CB VAL 34 442.370 10.327 65.263 1.00 0.00 +ATOM 487 HB VAL 34 442.461 10.995 66.121 1.00 0.00 +ATOM 488 CG1 VAL 34 442.715 8.908 65.754 1.00 0.00 +ATOM 489 HG11 VAL 34 442.744 8.184 64.954 1.00 0.00 +ATOM 490 HG12 VAL 34 443.688 8.922 66.243 1.00 0.00 +ATOM 491 HG13 VAL 34 441.974 8.571 66.477 1.00 0.00 +ATOM 492 CG2 VAL 34 443.373 10.809 64.199 1.00 0.00 +ATOM 493 HG21 VAL 34 443.348 11.897 64.125 1.00 0.00 +ATOM 494 HG22 VAL 34 444.384 10.509 64.471 1.00 0.00 +ATOM 495 HG23 VAL 34 443.132 10.382 63.230 1.00 0.00 +ATOM 496 C VAL 34 440.589 11.815 64.394 1.00 0.00 +ATOM 497 O VAL 34 440.174 12.588 65.254 1.00 0.00 +ATOM 498 N ILE 35 440.750 12.224 63.115 1.00 0.00 +ATOM 499 H ILE 35 441.062 11.556 62.422 1.00 0.00 +ATOM 500 CA ILE 35 440.649 13.615 62.707 1.00 0.00 +ATOM 501 HA ILE 35 441.362 14.152 63.332 1.00 0.00 +ATOM 502 CB ILE 35 441.091 13.794 61.251 1.00 0.00 +ATOM 503 HB ILE 35 442.044 13.275 61.128 1.00 0.00 +ATOM 504 CG2 ILE 35 440.080 13.160 60.280 1.00 0.00 +ATOM 505 HG21 ILE 35 439.188 13.780 60.190 1.00 0.00 +ATOM 506 HG22 ILE 35 440.534 13.067 59.293 1.00 0.00 +ATOM 507 HG23 ILE 35 439.780 12.169 60.613 1.00 0.00 +ATOM 508 CG1 ILE 35 441.307 15.255 60.809 1.00 0.00 +ATOM 509 HG12 ILE 35 441.698 15.252 59.791 1.00 0.00 +ATOM 510 HG13 ILE 35 440.353 15.784 60.798 1.00 0.00 +ATOM 511 CD1 ILE 35 442.277 16.040 61.689 1.00 0.00 +ATOM 512 HD11 ILE 35 443.202 15.476 61.807 1.00 0.00 +ATOM 513 HD12 ILE 35 442.502 16.995 61.213 1.00 0.00 +ATOM 514 HD13 ILE 35 441.836 16.234 62.667 1.00 0.00 +ATOM 515 C ILE 35 439.286 14.227 62.971 1.00 0.00 +ATOM 516 O ILE 35 439.191 15.374 63.408 1.00 0.00 +ATOM 517 N SER 36 438.187 13.477 62.756 1.00 0.00 +ATOM 518 H SER 36 438.283 12.526 62.427 1.00 0.00 +ATOM 519 CA SER 36 436.860 14.058 62.837 1.00 0.00 +ATOM 520 HA SER 36 436.933 15.144 62.893 1.00 0.00 +ATOM 521 CB SER 36 436.063 13.755 61.546 1.00 0.00 +ATOM 522 HB2 SER 36 435.157 14.362 61.542 1.00 0.00 +ATOM 523 HB3 SER 36 436.661 14.023 60.674 1.00 0.00 +ATOM 524 OG SER 36 435.688 12.376 61.468 1.00 0.00 +ATOM 525 HG SER 36 436.449 11.862 61.182 1.00 0.00 +ATOM 526 C SER 36 436.051 13.617 64.035 1.00 0.00 +ATOM 527 O SER 36 434.935 14.097 64.233 1.00 0.00 +ATOM 528 N THR 37 436.587 12.728 64.892 1.00 0.00 +ATOM 529 H THR 37 437.509 12.357 64.710 1.00 0.00 +ATOM 530 CA THR 37 435.916 12.325 66.125 1.00 0.00 +ATOM 531 HA THR 37 434.887 12.685 66.115 1.00 0.00 +ATOM 532 CB THR 37 435.821 10.811 66.347 1.00 0.00 +ATOM 533 HB THR 37 435.090 10.623 67.131 1.00 0.00 +ATOM 534 CG2 THR 37 435.347 10.104 65.076 1.00 0.00 +ATOM 535 HG21 THR 37 435.992 10.307 64.225 1.00 0.00 +ATOM 536 HG22 THR 37 435.314 9.027 65.248 1.00 0.00 +ATOM 537 HG23 THR 37 434.341 10.445 64.832 1.00 0.00 +ATOM 538 OG1 THR 37 437.050 10.221 66.757 1.00 0.00 +ATOM 539 HG1 THR 37 437.619 10.156 65.982 1.00 0.00 +ATOM 540 C THR 37 436.582 12.943 67.343 1.00 0.00 +ATOM 541 O THR 37 437.502 13.766 67.253 1.00 0.00 +ATOM 542 N SER 38 436.186 12.549 68.566 1.00 0.00 +ATOM 543 H SER 38 435.449 11.865 68.663 1.00 0.00 +ATOM 544 CA SER 38 436.796 13.067 69.779 1.00 0.00 +ATOM 545 HA SER 38 437.195 14.067 69.610 1.00 0.00 +ATOM 546 CB SER 38 435.775 13.158 70.938 1.00 0.00 +ATOM 547 HB2 SER 38 436.271 13.492 71.850 1.00 0.00 +ATOM 548 HB3 SER 38 435.007 13.886 70.675 1.00 0.00 +ATOM 549 OG SER 38 435.150 11.889 71.166 1.00 0.00 +ATOM 550 HG SER 38 434.512 11.986 71.878 1.00 0.00 +ATOM 551 C SER 38 437.922 12.171 70.248 1.00 0.00 +ATOM 552 O SER 38 438.568 12.425 71.261 1.00 0.00 +ATOM 553 N HD2 39 438.205 11.098 69.495 1.00 0.00 +ATOM 554 H HD2 39 437.675 10.934 68.650 1.00 0.00 +ATOM 555 CA HD2 39 439.189 10.106 69.870 1.00 0.00 +ATOM 556 HA HD2 39 439.233 10.021 70.957 1.00 0.00 +ATOM 557 CB HD2 39 438.815 8.731 69.290 1.00 0.00 +ATOM 558 HB2 HD2 39 438.653 8.816 68.215 1.00 0.00 +ATOM 559 HB3 HD2 39 439.656 8.060 69.433 1.00 0.00 +ATOM 560 CG HD2 39 437.595 8.132 69.916 1.00 0.00 +ATOM 561 ND1 HD2 39 437.025 7.028 69.325 1.00 0.00 +ATOM 562 HD1 HD2 39 437.286 6.582 68.452 1.00 0.00 +ATOM 563 CE1 HD2 39 436.056 6.659 70.137 1.00 0.00 +ATOM 564 HE1 HD2 39 435.486 5.766 69.984 1.00 0.00 +ATOM 565 NE2 HD2 39 435.977 7.466 71.219 1.00 0.00 +ATOM 566 CD2 HD2 39 436.959 8.423 71.079 1.00 0.00 +ATOM 567 HD2 HD2 39 437.191 9.217 71.776 1.00 0.00 +ATOM 568 C HD2 39 440.577 10.420 69.365 1.00 0.00 +ATOM 569 O HD2 39 440.936 10.077 68.246 1.00 0.00 +ATOM 570 N LYS 40 441.419 11.057 70.191 1.00 0.00 +ATOM 571 H LYS 40 441.098 11.343 71.105 1.00 0.00 +ATOM 572 CA LYS 40 442.664 11.623 69.704 1.00 0.00 +ATOM 573 HA LYS 40 442.719 11.558 68.619 1.00 0.00 +ATOM 574 CB LYS 40 442.663 13.113 70.102 1.00 0.00 +ATOM 575 HB2 LYS 40 442.450 13.194 71.169 1.00 0.00 +ATOM 576 HB3 LYS 40 443.650 13.543 69.935 1.00 0.00 +ATOM 577 CG LYS 40 441.636 13.957 69.320 1.00 0.00 +ATOM 578 HG2 LYS 40 440.682 13.431 69.273 1.00 0.00 +ATOM 579 HG3 LYS 40 441.484 14.900 69.845 1.00 0.00 +ATOM 580 CD LYS 40 442.153 14.259 67.902 1.00 0.00 +ATOM 581 HD2 LYS 40 443.063 14.825 67.951 1.00 0.00 +ATOM 582 HD3 LYS 40 442.403 13.315 67.421 1.00 0.00 +ATOM 583 CE LYS 40 441.237 14.996 66.925 1.00 0.00 +ATOM 584 HE2 LYS 40 441.667 15.984 66.753 1.00 0.00 +ATOM 585 HE3 LYS 40 441.215 14.470 65.971 1.00 0.00 +ATOM 586 NZ LYS 40 439.872 15.175 67.447 1.00 0.00 +ATOM 587 HZ1 LYS 40 439.353 15.786 66.833 1.00 0.00 +ATOM 588 HZ2 LYS 40 439.401 14.280 67.480 1.00 0.00 +ATOM 589 HZ3 LYS 40 439.912 15.576 68.373 1.00 0.00 +ATOM 590 C LYS 40 443.920 10.931 70.223 1.00 0.00 +ATOM 591 O LYS 40 445.035 11.376 69.974 1.00 0.00 +ATOM 592 N LEU 41 443.771 9.787 70.917 1.00 0.00 +ATOM 593 H LEU 41 442.844 9.415 71.046 1.00 0.00 +ATOM 594 CA LEU 41 444.876 9.072 71.543 1.00 0.00 +ATOM 595 HA LEU 41 445.759 9.712 71.596 1.00 0.00 +ATOM 596 CB LEU 41 444.494 8.669 72.992 1.00 0.00 +ATOM 597 HB2 LEU 41 444.204 9.567 73.541 1.00 0.00 +ATOM 598 HB3 LEU 41 443.603 8.042 72.929 1.00 0.00 +ATOM 599 CG LEU 41 445.575 7.917 73.805 1.00 0.00 +ATOM 600 HG LEU 41 446.150 7.267 73.145 1.00 0.00 +ATOM 601 CD1 LEU 41 446.545 8.886 74.490 1.00 0.00 +ATOM 602 HD11 LEU 41 446.010 9.524 75.194 1.00 0.00 +ATOM 603 HD12 LEU 41 447.314 8.328 75.025 1.00 0.00 +ATOM 604 HD13 LEU 41 447.031 9.515 73.742 1.00 0.00 +ATOM 605 CD2 LEU 41 444.912 7.018 74.857 1.00 0.00 +ATOM 606 HD21 LEU 41 444.215 6.336 74.380 1.00 0.00 +ATOM 607 HD22 LEU 41 445.673 6.439 75.380 1.00 0.00 +ATOM 608 HD23 LEU 41 444.368 7.629 75.579 1.00 0.00 +ATOM 609 C LEU 41 445.218 7.805 70.775 1.00 0.00 +ATOM 610 O LEU 41 444.423 6.870 70.686 1.00 0.00 +ATOM 611 N VAL 42 446.440 7.726 70.219 1.00 0.00 +ATOM 612 H VAL 42 447.081 8.500 70.328 1.00 0.00 +ATOM 613 CA VAL 42 446.878 6.604 69.403 1.00 0.00 +ATOM 614 HA VAL 42 446.040 5.934 69.208 1.00 0.00 +ATOM 615 CB VAL 42 447.410 7.077 68.054 1.00 0.00 +ATOM 616 HB VAL 42 448.223 7.778 68.223 1.00 0.00 +ATOM 617 CG1 VAL 42 447.923 5.912 67.183 1.00 0.00 +ATOM 618 HG11 VAL 42 447.143 5.159 67.063 1.00 0.00 +ATOM 619 HG12 VAL 42 448.206 6.285 66.200 1.00 0.00 +ATOM 620 HG13 VAL 42 448.806 5.458 67.633 1.00 0.00 +ATOM 621 CG2 VAL 42 446.285 7.802 67.294 1.00 0.00 +ATOM 622 HG21 VAL 42 445.969 8.695 67.832 1.00 0.00 +ATOM 623 HG22 VAL 42 446.633 8.099 66.305 1.00 0.00 +ATOM 624 HG23 VAL 42 445.427 7.138 67.176 1.00 0.00 +ATOM 625 C VAL 42 447.941 5.822 70.150 1.00 0.00 +ATOM 626 O VAL 42 448.793 6.378 70.839 1.00 0.00 +ATOM 627 N LEU 43 447.903 4.484 70.055 1.00 0.00 +ATOM 628 H LEU 43 447.205 4.058 69.469 1.00 0.00 +ATOM 629 CA LEU 43 448.872 3.618 70.674 1.00 0.00 +ATOM 630 HA LEU 43 449.556 4.171 71.318 1.00 0.00 +ATOM 631 CB LEU 43 448.206 2.487 71.493 1.00 0.00 +ATOM 632 HB2 LEU 43 447.654 1.852 70.799 1.00 0.00 +ATOM 633 HB3 LEU 43 448.988 1.875 71.945 1.00 0.00 +ATOM 634 CG LEU 43 447.225 2.931 72.586 1.00 0.00 +ATOM 635 HG LEU 43 446.509 3.634 72.163 1.00 0.00 +ATOM 636 CD1 LEU 43 446.447 1.697 73.052 1.00 0.00 +ATOM 637 HD11 LEU 43 447.130 0.953 73.461 1.00 0.00 +ATOM 638 HD12 LEU 43 445.732 1.991 73.818 1.00 0.00 +ATOM 639 HD13 LEU 43 445.900 1.265 72.213 1.00 0.00 +ATOM 640 CD2 LEU 43 447.932 3.607 73.766 1.00 0.00 +ATOM 641 HD21 LEU 43 448.380 4.541 73.431 1.00 0.00 +ATOM 642 HD22 LEU 43 447.208 3.838 74.548 1.00 0.00 +ATOM 643 HD23 LEU 43 448.707 2.955 74.169 1.00 0.00 +ATOM 644 C LEU 43 449.645 2.919 69.588 1.00 0.00 +ATOM 645 O LEU 43 449.059 2.269 68.721 1.00 0.00 +ATOM 646 N SER 44 450.982 2.979 69.641 1.00 0.00 +ATOM 647 H SER 44 451.420 3.562 70.340 1.00 0.00 +ATOM 648 CA SER 44 451.823 2.026 68.936 1.00 0.00 +ATOM 649 HA SER 44 451.233 1.499 68.198 1.00 0.00 +ATOM 650 CB SER 44 452.987 2.726 68.182 1.00 0.00 +ATOM 651 HB2 SER 44 452.566 3.420 67.454 1.00 0.00 +ATOM 652 HB3 SER 44 453.586 3.301 68.889 1.00 0.00 +ATOM 653 OG SER 44 453.840 1.803 67.492 1.00 0.00 +ATOM 654 HG SER 44 454.433 2.304 66.928 1.00 0.00 +ATOM 655 C SER 44 452.300 1.009 69.957 1.00 0.00 +ATOM 656 O SER 44 451.496 0.348 70.621 1.00 0.00 +ATOM 657 N VAL 45 453.620 0.848 70.147 1.00 0.00 +ATOM 658 H VAL 45 454.264 1.340 69.545 1.00 0.00 +ATOM 659 CA VAL 45 454.168 0.136 71.288 1.00 0.00 +ATOM 660 HA VAL 45 453.546 -0.736 71.491 1.00 0.00 +ATOM 661 CB VAL 45 455.579 -0.352 70.998 1.00 0.00 +ATOM 662 HB VAL 45 456.263 0.498 70.960 1.00 0.00 +ATOM 663 CG1 VAL 45 456.052 -1.333 72.087 1.00 0.00 +ATOM 664 HG11 VAL 45 455.353 -2.165 72.180 1.00 0.00 +ATOM 665 HG12 VAL 45 457.036 -1.725 71.827 1.00 0.00 +ATOM 666 HG13 VAL 45 456.140 -0.825 73.047 1.00 0.00 +ATOM 667 CG2 VAL 45 455.598 -1.056 69.627 1.00 0.00 +ATOM 668 HG21 VAL 45 455.435 -0.347 68.815 1.00 0.00 +ATOM 669 HG22 VAL 45 456.576 -1.512 69.467 1.00 0.00 +ATOM 670 HG23 VAL 45 454.841 -1.836 69.592 1.00 0.00 +ATOM 671 C VAL 45 454.146 1.034 72.517 1.00 0.00 +ATOM 672 O VAL 45 454.044 0.578 73.652 1.00 0.00 +ATOM 673 N ASN 46 454.151 2.361 72.295 1.00 0.00 +ATOM 674 H ASN 46 454.208 2.698 71.346 1.00 0.00 +ATOM 675 CA ASN 46 453.990 3.354 73.333 1.00 0.00 +ATOM 676 HA ASN 46 453.864 2.884 74.308 1.00 0.00 +ATOM 677 CB ASN 46 455.193 4.329 73.401 1.00 0.00 +ATOM 678 HB2 ASN 46 455.291 4.850 72.448 1.00 0.00 +ATOM 679 HB3 ASN 46 455.005 5.078 74.172 1.00 0.00 +ATOM 680 CG ASN 46 456.504 3.621 73.713 1.00 0.00 +ATOM 681 OD1 ASN 46 456.923 3.532 74.866 1.00 0.00 +ATOM 682 ND2 ASN 46 457.221 3.166 72.661 1.00 0.00 +ATOM 683 HD21 ASN 46 456.921 3.371 71.721 1.00 0.00 +ATOM 684 HD22 ASN 46 458.093 2.688 72.831 1.00 0.00 +ATOM 685 C ASN 46 452.765 4.182 72.978 1.00 0.00 +ATOM 686 O ASN 46 452.445 4.278 71.787 1.00 0.00 +ATOM 687 N PRO 47 452.035 4.789 73.911 1.00 0.00 +ATOM 688 CD PRO 47 452.147 4.557 75.354 1.00 0.00 +ATOM 689 HD2 PRO 47 453.039 5.053 75.740 1.00 0.00 +ATOM 690 HD3 PRO 47 452.158 3.494 75.595 1.00 0.00 +ATOM 691 CG PRO 47 450.891 5.214 75.921 1.00 0.00 +ATOM 692 HG2 PRO 47 451.023 5.508 76.962 1.00 0.00 +ATOM 693 HG3 PRO 47 450.040 4.540 75.814 1.00 0.00 +ATOM 694 CB PRO 47 450.714 6.427 75.003 1.00 0.00 +ATOM 695 HB2 PRO 47 451.373 7.228 75.343 1.00 0.00 +ATOM 696 HB3 PRO 47 449.679 6.771 74.984 1.00 0.00 +ATOM 697 CA PRO 47 451.168 5.925 73.621 1.00 0.00 +ATOM 698 HA PRO 47 450.299 5.555 73.081 1.00 0.00 +ATOM 699 C PRO 47 451.821 7.025 72.803 1.00 0.00 +ATOM 700 O PRO 47 452.976 7.368 73.051 1.00 0.00 +ATOM 701 N TYR 48 451.097 7.610 71.839 1.00 0.00 +ATOM 702 H TYR 48 450.156 7.294 71.663 1.00 0.00 +ATOM 703 CA TYR 48 451.530 8.824 71.181 1.00 0.00 +ATOM 704 HA TYR 48 452.616 8.847 71.104 1.00 0.00 +ATOM 705 CB TYR 48 450.927 8.956 69.749 1.00 0.00 +ATOM 706 HB2 TYR 48 449.852 8.775 69.794 1.00 0.00 +ATOM 707 HB3 TYR 48 451.077 9.982 69.409 1.00 0.00 +ATOM 708 CG TYR 48 451.547 8.046 68.707 1.00 0.00 +ATOM 709 CD1 TYR 48 452.755 7.344 68.905 1.00 0.00 +ATOM 710 HD1 TYR 48 453.269 7.359 69.853 1.00 0.00 +ATOM 711 CE1 TYR 48 453.331 6.604 67.865 1.00 0.00 +ATOM 712 HE1 TYR 48 454.251 6.067 68.027 1.00 0.00 +ATOM 713 CZ TYR 48 452.728 6.572 66.612 1.00 0.00 +ATOM 714 OH TYR 48 453.339 5.869 65.564 1.00 0.00 +ATOM 715 HH TYR 48 452.901 6.015 64.718 1.00 0.00 +ATOM 716 CE2 TYR 48 451.526 7.243 66.394 1.00 0.00 +ATOM 717 HE2 TYR 48 451.053 7.210 65.425 1.00 0.00 +ATOM 718 CD2 TYR 48 450.936 7.965 67.439 1.00 0.00 +ATOM 719 HD2 TYR 48 450.029 8.509 67.246 1.00 0.00 +ATOM 720 C TYR 48 451.132 10.014 72.041 1.00 0.00 +ATOM 721 O TYR 48 450.010 10.509 71.978 1.00 0.00 +ATOM 722 N VAL 49 452.067 10.475 72.895 1.00 0.00 +ATOM 723 H VAL 49 452.975 10.032 72.902 1.00 0.00 +ATOM 724 CA VAL 49 451.875 11.562 73.841 1.00 0.00 +ATOM 725 HA VAL 49 451.063 12.210 73.512 1.00 0.00 +ATOM 726 CB VAL 49 451.588 11.083 75.267 1.00 0.00 +ATOM 727 HB VAL 49 451.487 11.949 75.923 1.00 0.00 +ATOM 728 CG1 VAL 49 450.262 10.301 75.295 1.00 0.00 +ATOM 729 HG11 VAL 49 450.357 9.367 74.743 1.00 0.00 +ATOM 730 HG12 VAL 49 449.994 10.073 76.327 1.00 0.00 +ATOM 731 HG13 VAL 49 449.468 10.890 74.842 1.00 0.00 +ATOM 732 CG2 VAL 49 452.741 10.194 75.778 1.00 0.00 +ATOM 733 HG21 VAL 49 453.666 10.766 75.862 1.00 0.00 +ATOM 734 HG22 VAL 49 452.493 9.824 76.773 1.00 0.00 +ATOM 735 HG23 VAL 49 452.901 9.339 75.122 1.00 0.00 +ATOM 736 C VAL 49 453.158 12.361 73.856 1.00 0.00 +ATOM 737 O VAL 49 454.195 11.874 73.412 1.00 0.00 +ATOM 738 N CY2 50 453.175 13.615 74.345 1.00 0.00 +ATOM 739 HN CY2 50 452.336 14.040 74.713 1.00 0.00 +ATOM 740 CA CY2 50 454.444 14.307 74.495 1.00 0.00 +ATOM 741 HA CY2 50 454.980 14.226 73.549 1.00 0.00 +ATOM 742 CB CY2 50 454.255 15.822 74.754 1.00 0.00 +ATOM 743 HB3 CY2 50 453.795 15.960 75.734 1.00 0.00 +ATOM 744 HB2 CY2 50 453.576 16.212 73.996 1.00 0.00 +ATOM 745 SG CY2 50 455.823 16.771 74.667 1.00 0.00 +ATOM 746 C CY2 50 455.312 13.693 75.596 1.00 0.00 +ATOM 747 O CY2 50 454.882 13.544 76.734 1.00 0.00 +ATOM 748 N ASN 51 456.579 13.347 75.293 1.00 0.00 +ATOM 749 H ASN 51 456.921 13.478 74.354 1.00 0.00 +ATOM 750 CA ASN 51 457.448 12.719 76.275 1.00 0.00 +ATOM 751 HA ASN 51 456.857 12.135 76.983 1.00 0.00 +ATOM 752 CB ASN 51 458.472 11.774 75.586 1.00 0.00 +ATOM 753 HB2 ASN 51 458.940 12.285 74.744 1.00 0.00 +ATOM 754 HB3 ASN 51 459.261 11.511 76.292 1.00 0.00 +ATOM 755 CG ASN 51 457.854 10.471 75.102 1.00 0.00 +ATOM 756 OD1 ASN 51 456.673 10.326 74.789 1.00 0.00 +ATOM 757 ND2 ASN 51 458.721 9.442 74.957 1.00 0.00 +ATOM 758 HD21 ASN 51 458.377 8.573 74.576 1.00 0.00 +ATOM 759 HD22 ASN 51 459.640 9.499 75.366 1.00 0.00 +ATOM 760 C ASN 51 458.266 13.736 77.060 1.00 0.00 +ATOM 761 O ASN 51 459.072 13.371 77.915 1.00 0.00 +ATOM 762 N ALA 52 458.096 15.046 76.807 1.00 0.00 +ATOM 763 H ALA 52 457.420 15.339 76.114 1.00 0.00 +ATOM 764 CA ALA 52 458.775 16.063 77.575 1.00 0.00 +ATOM 765 HA ALA 52 459.834 15.810 77.564 1.00 0.00 +ATOM 766 CB ALA 52 458.640 17.428 76.893 1.00 0.00 +ATOM 767 HB1 ALA 52 459.186 18.180 77.465 1.00 0.00 +ATOM 768 HB2 ALA 52 459.056 17.376 75.887 1.00 0.00 +ATOM 769 HB3 ALA 52 457.590 17.716 76.840 1.00 0.00 +ATOM 770 C ALA 52 458.270 16.157 79.015 1.00 0.00 +ATOM 771 O ALA 52 457.058 16.278 79.221 1.00 0.00 +ATOM 772 N PRO 53 459.120 16.094 80.041 1.00 0.00 +ATOM 773 CD PRO 53 460.582 16.030 79.933 1.00 0.00 +ATOM 774 HD2 PRO 53 460.962 16.739 79.197 1.00 0.00 +ATOM 775 HD3 PRO 53 460.882 15.013 79.679 1.00 0.00 +ATOM 776 CG PRO 53 461.099 16.396 81.322 1.00 0.00 +ATOM 777 HG2 PRO 53 461.243 17.476 81.381 1.00 0.00 +ATOM 778 HG3 PRO 53 462.025 15.873 81.561 1.00 0.00 +ATOM 779 CB PRO 53 459.953 15.985 82.253 1.00 0.00 +ATOM 780 HB2 PRO 53 459.941 16.588 83.162 1.00 0.00 +ATOM 781 HB3 PRO 53 460.066 14.930 82.510 1.00 0.00 +ATOM 782 CA PRO 53 458.672 16.162 81.424 1.00 0.00 +ATOM 783 HA PRO 53 458.025 15.305 81.618 1.00 0.00 +ATOM 784 C PRO 53 457.897 17.431 81.751 1.00 0.00 +ATOM 785 O PRO 53 458.400 18.534 81.552 1.00 0.00 +ATOM 786 N GLY 54 456.658 17.284 82.264 1.00 0.00 +ATOM 787 H GLY 54 456.286 16.355 82.399 1.00 0.00 +ATOM 788 CA GLY 54 455.786 18.414 82.569 1.00 0.00 +ATOM 789 HA2 GLY 54 455.202 18.151 83.451 1.00 0.00 +ATOM 790 HA3 GLY 54 456.391 19.285 82.825 1.00 0.00 +ATOM 791 C GLY 54 454.820 18.808 81.486 1.00 0.00 +ATOM 792 O GLY 54 454.078 19.769 81.651 1.00 0.00 +ATOM 793 N CY2 55 454.788 18.085 80.356 1.00 0.00 +ATOM 794 HN CY2 55 455.418 17.303 80.246 1.00 0.00 +ATOM 795 CA CY2 55 453.818 18.314 79.300 1.00 0.00 +ATOM 796 HA CY2 55 453.382 19.309 79.395 1.00 0.00 +ATOM 797 CB CY2 55 454.517 18.226 77.923 1.00 0.00 +ATOM 798 HB3 CY2 55 454.698 17.177 77.678 1.00 0.00 +ATOM 799 HB2 CY2 55 455.484 18.723 78.000 1.00 0.00 +ATOM 800 SG CY2 55 453.561 19.021 76.586 1.00 0.00 +ATOM 801 C CY2 55 452.713 17.274 79.340 1.00 0.00 +ATOM 802 O CY2 55 452.949 16.119 79.683 1.00 0.00 +ATOM 803 N ASP 56 451.474 17.656 78.984 1.00 0.00 +ATOM 804 H ASP 56 451.317 18.615 78.705 1.00 0.00 +ATOM 805 CA ASP 56 450.317 16.781 79.012 1.00 0.00 +ATOM 806 HA ASP 56 450.619 15.790 79.349 1.00 0.00 +ATOM 807 CB ASP 56 449.311 17.326 80.057 1.00 0.00 +ATOM 808 HB2 ASP 56 448.440 16.672 80.106 1.00 0.00 +ATOM 809 HB3 ASP 56 449.789 17.312 81.038 1.00 0.00 +ATOM 810 CG ASP 56 448.856 18.750 79.763 1.00 0.00 +ATOM 811 OD1 ASP 56 449.383 19.380 78.806 1.00 0.00 +ATOM 812 OD2 ASP 56 447.973 19.227 80.515 1.00 0.00 +ATOM 813 C ASP 56 449.631 16.576 77.652 1.00 0.00 +ATOM 814 O ASP 56 448.541 16.006 77.571 1.00 0.00 +ATOM 815 N VAL 57 450.253 16.999 76.531 1.00 0.00 +ATOM 816 H VAL 57 451.147 17.462 76.620 1.00 0.00 +ATOM 817 CA VAL 57 449.715 16.817 75.181 1.00 0.00 +ATOM 818 HA VAL 57 448.720 17.266 75.184 1.00 0.00 +ATOM 819 CB VAL 57 450.513 17.554 74.107 1.00 0.00 +ATOM 820 HB VAL 57 451.535 17.177 74.088 1.00 0.00 +ATOM 821 CG1 VAL 57 449.881 17.387 72.707 1.00 0.00 +ATOM 822 HG11 VAL 57 448.832 17.685 72.725 1.00 0.00 +ATOM 823 HG12 VAL 57 450.412 18.011 71.988 1.00 0.00 +ATOM 824 HG13 VAL 57 449.953 16.355 72.365 1.00 0.00 +ATOM 825 CG2 VAL 57 450.546 19.055 74.440 1.00 0.00 +ATOM 826 HG21 VAL 57 450.892 19.233 75.458 1.00 0.00 +ATOM 827 HG22 VAL 57 451.226 19.566 73.759 1.00 0.00 +ATOM 828 HG23 VAL 57 449.549 19.484 74.329 1.00 0.00 +ATOM 829 C VAL 57 449.558 15.361 74.755 1.00 0.00 +ATOM 830 O VAL 57 450.526 14.649 74.491 1.00 0.00 +ATOM 831 N THR 58 448.299 14.905 74.651 1.00 0.00 +ATOM 832 H THR 58 447.546 15.538 74.878 1.00 0.00 +ATOM 833 CA THR 58 447.926 13.538 74.314 1.00 0.00 +ATOM 834 HA THR 58 448.809 12.902 74.310 1.00 0.00 +ATOM 835 CB THR 58 446.918 12.989 75.317 1.00 0.00 +ATOM 836 HB THR 58 446.480 12.055 74.964 1.00 0.00 +ATOM 837 CG2 THR 58 447.614 12.733 76.660 1.00 0.00 +ATOM 838 HG21 THR 58 448.253 11.857 76.579 1.00 0.00 +ATOM 839 HG22 THR 58 448.224 13.580 76.964 1.00 0.00 +ATOM 840 HG23 THR 58 446.868 12.538 77.431 1.00 0.00 +ATOM 841 OG1 THR 58 445.888 13.936 75.570 1.00 0.00 +ATOM 842 HG1 THR 58 446.264 14.647 76.096 1.00 0.00 +ATOM 843 C THR 58 447.277 13.428 72.954 1.00 0.00 +ATOM 844 O THR 58 446.932 12.331 72.519 1.00 0.00 +ATOM 845 N ASP 59 447.101 14.555 72.241 1.00 0.00 +ATOM 846 H ASP 59 447.420 15.434 72.619 1.00 0.00 +ATOM 847 CA ASP 59 446.466 14.572 70.941 1.00 0.00 +ATOM 848 HA ASP 59 445.668 13.830 70.937 1.00 0.00 +ATOM 849 CB ASP 59 445.810 15.956 70.703 1.00 0.00 +ATOM 850 HB2 ASP 59 445.238 16.227 71.592 1.00 0.00 +ATOM 851 HB3 ASP 59 446.589 16.704 70.562 1.00 0.00 +ATOM 852 CG ASP 59 444.878 15.961 69.507 1.00 0.00 +ATOM 853 OD1 ASP 59 445.243 15.373 68.459 1.00 0.00 +ATOM 854 OD2 ASP 59 443.743 16.483 69.633 1.00 0.00 +ATOM 855 C ASP 59 447.453 14.244 69.828 1.00 0.00 +ATOM 856 O ASP 59 448.436 14.949 69.600 1.00 0.00 +ATOM 857 N VAL 60 447.170 13.177 69.059 1.00 0.00 +ATOM 858 H VAL 60 446.351 12.627 69.276 1.00 0.00 +ATOM 859 CA VAL 60 447.988 12.748 67.945 1.00 0.00 +ATOM 860 HA VAL 60 448.977 12.563 68.361 1.00 0.00 +ATOM 861 CB VAL 60 447.497 11.418 67.385 1.00 0.00 +ATOM 862 HB VAL 60 447.313 10.744 68.223 1.00 0.00 +ATOM 863 CG1 VAL 60 446.183 11.581 66.599 1.00 0.00 +ATOM 864 HG11 VAL 60 446.348 12.145 65.683 1.00 0.00 +ATOM 865 HG12 VAL 60 445.802 10.597 66.332 1.00 0.00 +ATOM 866 HG13 VAL 60 445.435 12.088 67.209 1.00 0.00 +ATOM 867 CG2 VAL 60 448.584 10.774 66.506 1.00 0.00 +ATOM 868 HG21 VAL 60 449.524 10.727 67.055 1.00 0.00 +ATOM 869 HG22 VAL 60 448.281 9.767 66.227 1.00 0.00 +ATOM 870 HG23 VAL 60 448.735 11.349 65.593 1.00 0.00 +ATOM 871 C VAL 60 448.172 13.792 66.848 1.00 0.00 +ATOM 872 O VAL 60 449.223 13.850 66.206 1.00 0.00 +ATOM 873 N THR 61 447.203 14.706 66.615 1.00 0.00 +ATOM 874 H THR 61 446.359 14.696 67.169 1.00 0.00 +ATOM 875 CA THR 61 447.323 15.671 65.524 1.00 0.00 +ATOM 876 HA THR 61 447.848 15.195 64.696 1.00 0.00 +ATOM 877 CB THR 61 445.996 16.183 64.969 1.00 0.00 +ATOM 878 HB THR 61 446.182 16.896 64.165 1.00 0.00 +ATOM 879 CG2 THR 61 445.190 15.008 64.397 1.00 0.00 +ATOM 880 HG21 THR 61 444.979 15.205 63.347 1.00 0.00 +ATOM 881 HG22 THR 61 445.737 14.070 64.457 1.00 0.00 +ATOM 882 HG23 THR 61 444.243 14.888 64.926 1.00 0.00 +ATOM 883 OG1 THR 61 445.215 16.809 65.972 1.00 0.00 +ATOM 884 HG1 THR 61 445.131 16.214 66.726 1.00 0.00 +ATOM 885 C THR 61 448.138 16.885 65.918 1.00 0.00 +ATOM 886 O THR 61 448.385 17.766 65.097 1.00 0.00 +ATOM 887 N GLN 62 448.632 16.937 67.172 1.00 0.00 +ATOM 888 H GLN 62 448.406 16.197 67.823 1.00 0.00 +ATOM 889 CA GLN 62 449.493 18.003 67.643 1.00 0.00 +ATOM 890 HA GLN 62 449.536 18.811 66.913 1.00 0.00 +ATOM 891 CB GLN 62 448.974 18.582 68.980 1.00 0.00 +ATOM 892 HB2 GLN 62 449.061 17.819 69.756 1.00 0.00 +ATOM 893 HB3 GLN 62 449.609 19.424 69.255 1.00 0.00 +ATOM 894 CG GLN 62 447.507 19.063 68.940 1.00 0.00 +ATOM 895 HG2 GLN 62 447.396 19.794 68.139 1.00 0.00 +ATOM 896 HG3 GLN 62 446.842 18.223 68.738 1.00 0.00 +ATOM 897 CD GLN 62 447.106 19.718 70.261 1.00 0.00 +ATOM 898 OE1 GLN 62 446.143 19.359 70.932 1.00 0.00 +ATOM 899 NE2 GLN 62 447.877 20.747 70.683 1.00 0.00 +ATOM 900 HE21 GLN 62 448.661 21.049 70.129 1.00 0.00 +ATOM 901 HE22 GLN 62 447.669 21.177 71.572 1.00 0.00 +ATOM 902 C GLN 62 450.910 17.522 67.906 1.00 0.00 +ATOM 903 O GLN 62 451.711 18.243 68.508 1.00 0.00 +ATOM 904 N LEU 63 451.251 16.291 67.482 1.00 0.00 +ATOM 905 H LEU 63 450.572 15.733 66.982 1.00 0.00 +ATOM 906 CA LEU 63 452.497 15.648 67.859 1.00 0.00 +ATOM 907 HA LEU 63 453.040 16.305 68.535 1.00 0.00 +ATOM 908 CB LEU 63 452.251 14.324 68.621 1.00 0.00 +ATOM 909 HB2 LEU 63 451.584 13.722 68.004 1.00 0.00 +ATOM 910 HB3 LEU 63 453.193 13.783 68.727 1.00 0.00 +ATOM 911 CG LEU 63 451.622 14.460 70.021 1.00 0.00 +ATOM 912 HG LEU 63 450.749 15.092 69.940 1.00 0.00 +ATOM 913 CD1 LEU 63 451.201 13.086 70.546 1.00 0.00 +ATOM 914 HD11 LEU 63 450.553 13.216 71.414 1.00 0.00 +ATOM 915 HD12 LEU 63 450.652 12.536 69.783 1.00 0.00 +ATOM 916 HD13 LEU 63 452.086 12.515 70.831 1.00 0.00 +ATOM 917 CD2 LEU 63 452.552 15.130 71.038 1.00 0.00 +ATOM 918 HD21 LEU 63 452.728 16.164 70.752 1.00 0.00 +ATOM 919 HD22 LEU 63 452.086 15.124 72.023 1.00 0.00 +ATOM 920 HD23 LEU 63 453.501 14.596 71.093 1.00 0.00 +ATOM 921 C LEU 63 453.446 15.342 66.709 1.00 0.00 +ATOM 922 O LEU 63 453.078 15.092 65.562 1.00 0.00 +ATOM 923 N TYR 64 454.748 15.366 67.036 1.00 0.00 +ATOM 924 H TYR 64 454.986 15.516 68.003 1.00 0.00 +ATOM 925 CA TYR 64 455.854 15.235 66.120 1.00 0.00 +ATOM 926 HA TYR 64 455.488 15.043 65.115 1.00 0.00 +ATOM 927 CB TYR 64 456.720 16.527 66.108 1.00 0.00 +ATOM 928 HB2 TYR 64 457.123 16.712 67.106 1.00 0.00 +ATOM 929 HB3 TYR 64 457.555 16.388 65.421 1.00 0.00 +ATOM 930 CG TYR 64 455.902 17.713 65.671 1.00 0.00 +ATOM 931 CD1 TYR 64 455.095 18.400 66.595 1.00 0.00 +ATOM 932 HD1 TYR 64 455.066 18.086 67.627 1.00 0.00 +ATOM 933 CE1 TYR 64 454.293 19.472 66.189 1.00 0.00 +ATOM 934 HE1 TYR 64 453.655 19.967 66.906 1.00 0.00 +ATOM 935 CZ TYR 64 454.304 19.882 64.854 1.00 0.00 +ATOM 936 OH TYR 64 453.469 20.933 64.429 1.00 0.00 +ATOM 937 HH TYR 64 452.725 21.052 65.011 1.00 0.00 +ATOM 938 CE2 TYR 64 455.136 19.238 63.930 1.00 0.00 +ATOM 939 HE2 TYR 64 455.144 19.553 62.897 1.00 0.00 +ATOM 940 CD2 TYR 64 455.934 18.159 64.340 1.00 0.00 +ATOM 941 HD2 TYR 64 456.565 17.660 63.620 1.00 0.00 +ATOM 942 C TYR 64 456.724 14.077 66.548 1.00 0.00 +ATOM 943 O TYR 64 456.927 13.841 67.740 1.00 0.00 +ATOM 944 N LEU 65 457.280 13.319 65.583 1.00 0.00 +ATOM 945 H LEU 65 457.082 13.518 64.614 1.00 0.00 +ATOM 946 CA LEU 65 458.293 12.331 65.876 1.00 0.00 +ATOM 947 HA LEU 65 458.004 11.845 66.807 1.00 0.00 +ATOM 948 CB LEU 65 458.374 11.256 64.767 1.00 0.00 +ATOM 949 HB2 LEU 65 457.355 10.954 64.527 1.00 0.00 +ATOM 950 HB3 LEU 65 458.800 11.700 63.866 1.00 0.00 +ATOM 951 CG LEU 65 459.175 9.986 65.134 1.00 0.00 +ATOM 952 HG LEU 65 460.233 10.238 65.215 1.00 0.00 +ATOM 953 CD1 LEU 65 458.723 9.382 66.468 1.00 0.00 +ATOM 954 HD11 LEU 65 457.645 9.246 66.445 1.00 0.00 +ATOM 955 HD12 LEU 65 459.205 8.417 66.626 1.00 0.00 +ATOM 956 HD13 LEU 65 459.000 10.028 67.296 1.00 0.00 +ATOM 957 CD2 LEU 65 459.003 8.939 64.031 1.00 0.00 +ATOM 958 HD21 LEU 65 459.528 9.276 63.143 1.00 0.00 +ATOM 959 HD22 LEU 65 459.444 7.990 64.338 1.00 0.00 +ATOM 960 HD23 LEU 65 457.947 8.796 63.810 1.00 0.00 +ATOM 961 C LEU 65 459.644 13.001 66.065 1.00 0.00 +ATOM 962 O LEU 65 460.129 13.724 65.197 1.00 0.00 +ATOM 963 N GLY 66 460.259 12.812 67.248 1.00 0.00 +ATOM 964 H GLY 66 459.801 12.238 67.935 1.00 0.00 +ATOM 965 CA GLY 66 461.576 13.327 67.569 1.00 0.00 +ATOM 966 HA2 GLY 66 461.756 14.263 67.041 1.00 0.00 +ATOM 967 HA3 GLY 66 461.618 13.524 68.639 1.00 0.00 +ATOM 968 C GLY 66 462.648 12.346 67.203 1.00 0.00 +ATOM 969 O GLY 66 462.621 11.739 66.142 1.00 0.00 +ATOM 970 N GLY 67 463.643 12.149 68.096 1.00 0.00 +ATOM 971 H GLY 67 463.657 12.667 68.962 1.00 0.00 +ATOM 972 CA GLY 67 464.715 11.183 67.838 1.00 0.00 +ATOM 973 HA2 GLY 67 465.190 11.419 66.884 1.00 0.00 +ATOM 974 HA3 GLY 67 465.462 11.282 68.625 1.00 0.00 +ATOM 975 C GLY 67 464.236 9.750 67.813 1.00 0.00 +ATOM 976 O GLY 67 464.482 9.019 66.861 1.00 0.00 +ATOM 977 N MET 68 463.493 9.339 68.854 1.00 0.00 +ATOM 978 H MET 68 463.333 9.978 69.620 1.00 0.00 +ATOM 979 CA MET 68 462.775 8.074 68.888 1.00 0.00 +ATOM 980 HA MET 68 462.211 7.999 67.957 1.00 0.00 +ATOM 981 CB MET 68 463.673 6.809 68.969 1.00 0.00 +ATOM 982 HB2 MET 68 463.028 5.930 68.981 1.00 0.00 +ATOM 983 HB3 MET 68 464.269 6.749 68.058 1.00 0.00 +ATOM 984 CG MET 68 464.637 6.721 70.165 1.00 0.00 +ATOM 985 HG2 MET 68 465.226 7.637 70.215 1.00 0.00 +ATOM 986 HG3 MET 68 464.062 6.625 71.086 1.00 0.00 +ATOM 987 SD MET 68 465.779 5.311 70.029 1.00 0.00 +ATOM 988 CE MET 68 466.588 5.601 71.626 1.00 0.00 +ATOM 989 HE1 MET 68 465.851 5.541 72.427 1.00 0.00 +ATOM 990 HE2 MET 68 467.355 4.843 71.785 1.00 0.00 +ATOM 991 HE3 MET 68 467.051 6.588 71.628 1.00 0.00 +ATOM 992 C MET 68 461.754 8.167 70.005 1.00 0.00 +ATOM 993 O MET 68 461.563 7.302 70.857 1.00 0.00 +ATOM 994 N SER 69 461.081 9.319 70.021 1.00 0.00 +ATOM 995 H SER 69 461.252 9.988 69.284 1.00 0.00 +ATOM 996 CA SER 69 460.210 9.749 71.089 1.00 0.00 +ATOM 997 HA SER 69 459.576 8.922 71.412 1.00 0.00 +ATOM 998 CB SER 69 460.995 10.292 72.312 1.00 0.00 +ATOM 999 HB2 SER 69 460.348 10.931 72.914 1.00 0.00 +ATOM 1000 HB3 SER 69 461.309 9.448 72.926 1.00 0.00 +ATOM 1001 OG SER 69 462.168 11.022 71.930 1.00 0.00 +ATOM 1002 HG SER 69 462.409 11.609 72.652 1.00 0.00 +ATOM 1003 C SER 69 459.338 10.822 70.512 1.00 0.00 +ATOM 1004 O SER 69 459.618 11.311 69.421 1.00 0.00 +ATOM 1005 N TYR 70 458.235 11.197 71.178 1.00 0.00 +ATOM 1006 H TYR 70 458.027 10.802 72.084 1.00 0.00 +ATOM 1007 CA TYR 70 457.228 12.041 70.560 1.00 0.00 +ATOM 1008 HA TYR 70 457.528 12.292 69.546 1.00 0.00 +ATOM 1009 CB TYR 70 455.832 11.379 70.458 1.00 0.00 +ATOM 1010 HB2 TYR 70 455.313 11.483 71.399 1.00 0.00 +ATOM 1011 HB3 TYR 70 455.243 11.885 69.691 1.00 0.00 +ATOM 1012 CG TYR 70 455.946 9.921 70.143 1.00 0.00 +ATOM 1013 CD1 TYR 70 456.068 9.469 68.822 1.00 0.00 +ATOM 1014 HD1 TYR 70 456.049 10.180 68.010 1.00 0.00 +ATOM 1015 CE1 TYR 70 456.251 8.104 68.557 1.00 0.00 +ATOM 1016 HE1 TYR 70 456.333 7.756 67.538 1.00 0.00 +ATOM 1017 CZ TYR 70 456.333 7.192 69.613 1.00 0.00 +ATOM 1018 OH TYR 70 456.558 5.830 69.349 1.00 0.00 +ATOM 1019 HH TYR 70 456.729 5.661 68.421 1.00 0.00 +ATOM 1020 CE2 TYR 70 456.184 7.631 70.933 1.00 0.00 +ATOM 1021 HE2 TYR 70 456.238 6.928 71.750 1.00 0.00 +ATOM 1022 CD2 TYR 70 455.978 8.990 71.195 1.00 0.00 +ATOM 1023 HD2 TYR 70 455.874 9.326 72.218 1.00 0.00 +ATOM 1024 C TYR 70 457.071 13.318 71.336 1.00 0.00 +ATOM 1025 O TYR 70 457.221 13.355 72.558 1.00 0.00 +ATOM 1026 N TYR 71 456.788 14.422 70.634 1.00 0.00 +ATOM 1027 H TYR 71 456.677 14.368 69.631 1.00 0.00 +ATOM 1028 CA TYR 71 456.799 15.726 71.252 1.00 0.00 +ATOM 1029 HA TYR 71 456.599 15.642 72.318 1.00 0.00 +ATOM 1030 CB TYR 71 458.143 16.463 71.050 1.00 0.00 +ATOM 1031 HB2 TYR 71 458.338 16.558 69.981 1.00 0.00 +ATOM 1032 HB3 TYR 71 458.074 17.462 71.482 1.00 0.00 +ATOM 1033 CG TYR 71 459.272 15.727 71.709 1.00 0.00 +ATOM 1034 CD1 TYR 71 459.521 15.876 73.084 1.00 0.00 +ATOM 1035 HD1 TYR 71 458.901 16.535 73.674 1.00 0.00 +ATOM 1036 CE1 TYR 71 460.566 15.169 73.698 1.00 0.00 +ATOM 1037 HE1 TYR 71 460.751 15.295 74.755 1.00 0.00 +ATOM 1038 CZ TYR 71 461.364 14.307 72.939 1.00 0.00 +ATOM 1039 OH TYR 71 462.430 13.614 73.544 1.00 0.00 +ATOM 1040 HH TYR 71 462.551 13.858 74.464 1.00 0.00 +ATOM 1041 CE2 TYR 71 461.108 14.135 71.574 1.00 0.00 +ATOM 1042 HE2 TYR 71 461.718 13.465 70.989 1.00 0.00 +ATOM 1043 CD2 TYR 71 460.074 14.851 70.961 1.00 0.00 +ATOM 1044 HD2 TYR 71 459.880 14.711 69.907 1.00 0.00 +ATOM 1045 C TYR 71 455.734 16.592 70.642 1.00 0.00 +ATOM 1046 O TYR 71 455.346 16.414 69.491 1.00 0.00 +ATOM 1047 N CY2 72 455.226 17.572 71.399 1.00 0.00 +ATOM 1048 HN CY2 72 455.542 17.667 72.353 1.00 0.00 +ATOM 1049 CA CY2 72 454.364 18.612 70.873 1.00 0.00 +ATOM 1050 HA CY2 72 453.706 18.181 70.120 1.00 0.00 +ATOM 1051 CB CY2 72 453.463 19.215 71.977 1.00 0.00 +ATOM 1052 HB3 CY2 72 452.883 18.404 72.419 1.00 0.00 +ATOM 1053 HB2 CY2 72 452.760 19.921 71.534 1.00 0.00 +ATOM 1054 SG CY2 72 454.395 20.054 73.299 1.00 0.00 +ATOM 1055 C CY2 72 455.168 19.713 70.216 1.00 0.00 +ATOM 1056 O CY2 72 456.393 19.707 70.233 1.00 0.00 +ATOM 1057 N LYS 73 454.493 20.724 69.637 1.00 0.00 +ATOM 1058 H LYS 73 453.484 20.709 69.649 1.00 0.00 +ATOM 1059 CA LYS 73 455.163 21.834 68.985 1.00 0.00 +ATOM 1060 HA LYS 73 455.739 21.410 68.165 1.00 0.00 +ATOM 1061 CB LYS 73 454.111 22.796 68.386 1.00 0.00 +ATOM 1062 HB2 LYS 73 453.177 22.253 68.232 1.00 0.00 +ATOM 1063 HB3 LYS 73 453.914 23.601 69.096 1.00 0.00 +ATOM 1064 CG LYS 73 454.535 23.386 67.031 1.00 0.00 +ATOM 1065 HG2 LYS 73 455.556 23.760 67.115 1.00 0.00 +ATOM 1066 HG3 LYS 73 454.522 22.601 66.277 1.00 0.00 +ATOM 1067 CD LYS 73 453.637 24.553 66.579 1.00 0.00 +ATOM 1068 HD2 LYS 73 453.737 25.352 67.316 1.00 0.00 +ATOM 1069 HD3 LYS 73 454.004 24.931 65.624 1.00 0.00 +ATOM 1070 CE LYS 73 452.151 24.194 66.434 1.00 0.00 +ATOM 1071 HE2 LYS 73 452.007 23.600 65.530 1.00 0.00 +ATOM 1072 HE3 LYS 73 451.831 23.611 67.299 1.00 0.00 +ATOM 1073 NZ LYS 73 451.341 25.432 66.370 1.00 0.00 +ATOM 1074 HZ1 LYS 73 451.466 25.968 67.217 1.00 0.00 +ATOM 1075 HZ2 LYS 73 451.633 25.989 65.579 1.00 0.00 +ATOM 1076 HZ3 LYS 73 450.363 25.197 66.266 1.00 0.00 +ATOM 1077 C LYS 73 456.142 22.581 69.893 1.00 0.00 +ATOM 1078 O LYS 73 457.235 22.950 69.467 1.00 0.00 +ATOM 1079 N SER 74 455.793 22.760 71.182 1.00 0.00 +ATOM 1080 H SER 74 454.906 22.392 71.495 1.00 0.00 +ATOM 1081 CA SER 74 456.613 23.421 72.191 1.00 0.00 +ATOM 1082 HA SER 74 456.811 24.437 71.847 1.00 0.00 +ATOM 1083 CB SER 74 455.888 23.517 73.558 1.00 0.00 +ATOM 1084 HB2 SER 74 455.791 22.522 73.991 1.00 0.00 +ATOM 1085 HB3 SER 74 456.462 24.147 74.239 1.00 0.00 +ATOM 1086 OG SER 74 454.585 24.071 73.376 1.00 0.00 +ATOM 1087 HG SER 74 454.082 23.932 74.182 1.00 0.00 +ATOM 1088 C SER 74 457.942 22.758 72.468 1.00 0.00 +ATOM 1089 O SER 74 458.949 23.433 72.665 1.00 0.00 +ATOM 1090 N HE1 75 457.981 21.414 72.525 1.00 0.00 +ATOM 1091 H HE1 75 457.139 20.882 72.350 1.00 0.00 +ATOM 1092 CA HE1 75 459.166 20.699 72.962 1.00 0.00 +ATOM 1093 HA HE1 75 459.933 21.395 73.303 1.00 0.00 +ATOM 1094 CB HE1 75 458.836 19.747 74.135 1.00 0.00 +ATOM 1095 HB2 HE1 75 458.186 18.949 73.770 1.00 0.00 +ATOM 1096 HB3 HE1 75 459.757 19.289 74.497 1.00 0.00 +ATOM 1097 CG HE1 75 458.175 20.398 75.311 1.00 0.00 +ATOM 1098 ND1 HE1 75 456.810 20.280 75.506 1.00 0.00 +ATOM 1099 CE1 HE1 75 456.573 20.890 76.651 1.00 0.00 +ATOM 1100 HE1 HE1 75 455.595 20.982 77.103 1.00 0.00 +ATOM 1101 NE2 HE1 75 457.705 21.387 77.200 1.00 0.00 +ATOM 1102 HE2 HE1 75 457.778 21.871 78.084 1.00 0.00 +ATOM 1103 CD2 HE1 75 458.739 21.074 76.345 1.00 0.00 +ATOM 1104 HD2 HE1 75 459.788 21.291 76.482 1.00 0.00 +ATOM 1105 C HE1 75 459.779 19.840 71.882 1.00 0.00 +ATOM 1106 O HE1 75 460.637 19.008 72.166 1.00 0.00 +ATOM 1107 N LYS 76 459.346 19.975 70.616 1.00 0.00 +ATOM 1108 H LYS 76 458.623 20.647 70.401 1.00 0.00 +ATOM 1109 CA LYS 76 459.909 19.192 69.533 1.00 0.00 +ATOM 1110 HA LYS 76 459.866 18.162 69.875 1.00 0.00 +ATOM 1111 CB LYS 76 459.043 19.238 68.248 1.00 0.00 +ATOM 1112 HB2 LYS 76 459.450 18.509 67.549 1.00 0.00 +ATOM 1113 HB3 LYS 76 458.036 18.903 68.494 1.00 0.00 +ATOM 1114 CG LYS 76 458.954 20.595 67.536 1.00 0.00 +ATOM 1115 HG2 LYS 76 458.547 21.345 68.204 1.00 0.00 +ATOM 1116 HG3 LYS 76 459.962 20.900 67.256 1.00 0.00 +ATOM 1117 CD LYS 76 458.081 20.490 66.274 1.00 0.00 +ATOM 1118 HD2 LYS 76 458.067 19.458 65.924 1.00 0.00 +ATOM 1119 HD3 LYS 76 457.058 20.758 66.532 1.00 0.00 +ATOM 1120 CE LYS 76 458.538 21.360 65.102 1.00 0.00 +ATOM 1121 HE2 LYS 76 457.782 21.320 64.316 1.00 0.00 +ATOM 1122 HE3 LYS 76 458.650 22.392 65.438 1.00 0.00 +ATOM 1123 NZ LYS 76 459.824 20.862 64.562 1.00 0.00 +ATOM 1124 HZ1 LYS 76 459.724 19.896 64.278 1.00 0.00 +ATOM 1125 HZ2 LYS 76 460.108 21.416 63.767 1.00 0.00 +ATOM 1126 HZ3 LYS 76 460.538 20.912 65.276 1.00 0.00 +ATOM 1127 C LYS 76 461.380 19.488 69.245 1.00 0.00 +ATOM 1128 O LYS 76 461.791 20.650 69.278 1.00 0.00 +ATOM 1129 N PRO 77 462.237 18.503 68.960 1.00 0.00 +ATOM 1130 CD PRO 77 461.895 17.089 68.768 1.00 0.00 +ATOM 1131 HD2 PRO 77 461.036 16.960 68.110 1.00 0.00 +ATOM 1132 HD3 PRO 77 461.705 16.635 69.740 1.00 0.00 +ATOM 1133 CG PRO 77 463.144 16.464 68.143 1.00 0.00 +ATOM 1134 HG2 PRO 77 463.087 16.512 67.062 1.00 0.00 +ATOM 1135 HG3 PRO 77 463.298 15.440 68.481 1.00 0.00 +ATOM 1136 CB PRO 77 464.262 17.383 68.623 1.00 0.00 +ATOM 1137 HB2 PRO 77 465.135 17.326 67.971 1.00 0.00 +ATOM 1138 HB3 PRO 77 464.539 17.114 69.644 1.00 0.00 +ATOM 1139 CA PRO 77 463.623 18.777 68.622 1.00 0.00 +ATOM 1140 HA PRO 77 464.079 19.393 69.396 1.00 0.00 +ATOM 1141 C PRO 77 463.731 19.444 67.261 1.00 0.00 +ATOM 1142 O PRO 77 462.746 19.399 66.508 1.00 0.00 +ATOM 1143 N PRO 78 464.862 20.060 66.900 1.00 0.00 +ATOM 1144 CD PRO 78 466.049 20.231 67.756 1.00 0.00 +ATOM 1145 HD2 PRO 78 466.688 19.351 67.675 1.00 0.00 +ATOM 1146 HD3 PRO 78 465.790 20.424 68.796 1.00 0.00 +ATOM 1147 CG PRO 78 466.760 21.451 67.172 1.00 0.00 +ATOM 1148 HG2 PRO 78 467.836 21.415 67.348 1.00 0.00 +ATOM 1149 HG3 PRO 78 466.330 22.362 67.591 1.00 0.00 +ATOM 1150 CB PRO 78 466.422 21.359 65.682 1.00 0.00 +ATOM 1151 HB2 PRO 78 467.100 20.648 65.206 1.00 0.00 +ATOM 1152 HB3 PRO 78 466.491 22.332 65.193 1.00 0.00 +ATOM 1153 CA PRO 78 464.985 20.819 65.660 1.00 0.00 +ATOM 1154 HA PRO 78 464.293 21.661 65.706 1.00 0.00 +ATOM 1155 C PRO 78 464.703 20.012 64.416 1.00 0.00 +ATOM 1156 O PRO 78 464.066 20.535 63.504 1.00 0.00 +ATOM 1157 N ILE 79 465.131 18.737 64.369 1.00 0.00 +ATOM 1158 H ILE 79 465.643 18.349 65.148 1.00 0.00 +ATOM 1159 CA ILE 79 464.778 17.854 63.278 1.00 0.00 +ATOM 1160 HA ILE 79 464.361 18.468 62.486 1.00 0.00 +ATOM 1161 CB ILE 79 466.006 17.153 62.682 1.00 0.00 +ATOM 1162 HB ILE 79 466.823 17.878 62.681 1.00 0.00 +ATOM 1163 CG2 ILE 79 466.486 15.955 63.521 1.00 0.00 +ATOM 1164 HG21 ILE 79 465.789 15.121 63.436 1.00 0.00 +ATOM 1165 HG22 ILE 79 467.461 15.625 63.161 1.00 0.00 +ATOM 1166 HG23 ILE 79 466.586 16.243 64.568 1.00 0.00 +ATOM 1167 CG1 ILE 79 465.806 16.720 61.214 1.00 0.00 +ATOM 1168 HG12 ILE 79 466.697 16.184 60.882 1.00 0.00 +ATOM 1169 HG13 ILE 79 464.952 16.045 61.139 1.00 0.00 +ATOM 1170 CD1 ILE 79 465.597 17.909 60.272 1.00 0.00 +ATOM 1171 HD11 ILE 79 466.373 18.659 60.432 1.00 0.00 +ATOM 1172 HD12 ILE 79 465.658 17.559 59.241 1.00 0.00 +ATOM 1173 HD13 ILE 79 464.615 18.357 60.416 1.00 0.00 +ATOM 1174 C ILE 79 463.653 16.943 63.749 1.00 0.00 +ATOM 1175 O ILE 79 463.784 16.165 64.692 1.00 0.00 +ATOM 1176 N SER 80 462.461 17.092 63.145 1.00 0.00 +ATOM 1177 H SER 80 462.362 17.753 62.388 1.00 0.00 +ATOM 1178 CA SER 80 461.267 16.402 63.602 1.00 0.00 +ATOM 1179 HA SER 80 461.474 15.331 63.612 1.00 0.00 +ATOM 1180 CB SER 80 460.771 16.820 65.024 1.00 0.00 +ATOM 1181 HB2 SER 80 459.805 16.353 65.208 1.00 0.00 +ATOM 1182 HB3 SER 80 461.458 16.435 65.769 1.00 0.00 +ATOM 1183 OG SER 80 460.629 18.238 65.201 1.00 0.00 +ATOM 1184 HG SER 80 461.492 18.591 65.435 1.00 0.00 +ATOM 1185 C SER 80 460.136 16.660 62.643 1.00 0.00 +ATOM 1186 O SER 80 460.003 17.755 62.093 1.00 0.00 +ATOM 1187 N PHE 81 459.288 15.642 62.415 1.00 0.00 +ATOM 1188 H PHE 81 459.418 14.775 62.919 1.00 0.00 +ATOM 1189 CA PHE 81 458.231 15.673 61.423 1.00 0.00 +ATOM 1190 HA PHE 81 458.123 16.693 61.055 1.00 0.00 +ATOM 1191 CB PHE 81 458.561 14.778 60.188 1.00 0.00 +ATOM 1192 HB2 PHE 81 457.797 14.923 59.426 1.00 0.00 +ATOM 1193 HB3 PHE 81 459.503 15.121 59.757 1.00 0.00 +ATOM 1194 CG PHE 81 458.677 13.304 60.483 1.00 0.00 +ATOM 1195 CD1 PHE 81 459.877 12.760 60.970 1.00 0.00 +ATOM 1196 HD1 PHE 81 460.717 13.406 61.181 1.00 0.00 +ATOM 1197 CE1 PHE 81 460.008 11.379 61.160 1.00 0.00 +ATOM 1198 HE1 PHE 81 460.939 10.968 61.523 1.00 0.00 +ATOM 1199 CZ PHE 81 458.931 10.531 60.872 1.00 0.00 +ATOM 1200 HZ PHE 81 459.033 9.463 60.994 1.00 0.00 +ATOM 1201 CE2 PHE 81 457.727 11.061 60.397 1.00 0.00 +ATOM 1202 HE2 PHE 81 456.895 10.408 60.181 1.00 0.00 +ATOM 1203 CD2 PHE 81 457.604 12.441 60.200 1.00 0.00 +ATOM 1204 HD2 PHE 81 456.676 12.841 59.817 1.00 0.00 +ATOM 1205 C PHE 81 456.916 15.283 62.091 1.00 0.00 +ATOM 1206 O PHE 81 456.956 14.565 63.092 1.00 0.00 +ATOM 1207 N PRO 82 455.745 15.741 61.656 1.00 0.00 +ATOM 1208 CD PRO 82 455.549 16.603 60.487 1.00 0.00 +ATOM 1209 HD2 PRO 82 456.066 16.225 59.607 1.00 0.00 +ATOM 1210 HD3 PRO 82 455.880 17.615 60.722 1.00 0.00 +ATOM 1211 CG PRO 82 454.041 16.589 60.252 1.00 0.00 +ATOM 1212 HG2 PRO 82 453.781 15.722 59.647 1.00 0.00 +ATOM 1213 HG3 PRO 82 453.691 17.511 59.787 1.00 0.00 +ATOM 1214 CB PRO 82 453.488 16.411 61.665 1.00 0.00 +ATOM 1215 HB2 PRO 82 452.476 16.003 61.655 1.00 0.00 +ATOM 1216 HB3 PRO 82 453.494 17.373 62.179 1.00 0.00 +ATOM 1217 CA PRO 82 454.488 15.467 62.345 1.00 0.00 +ATOM 1218 HA PRO 82 454.564 15.740 63.396 1.00 0.00 +ATOM 1219 C PRO 82 454.041 14.028 62.211 1.00 0.00 +ATOM 1220 O PRO 82 454.287 13.386 61.191 1.00 0.00 +ATOM 1221 N LEU 83 453.364 13.494 63.243 1.00 0.00 +ATOM 1222 H LEU 83 453.192 14.047 64.069 1.00 0.00 +ATOM 1223 CA LEU 83 452.789 12.167 63.178 1.00 0.00 +ATOM 1224 HA LEU 83 453.543 11.490 62.779 1.00 0.00 +ATOM 1225 CB LEU 83 452.365 11.665 64.575 1.00 0.00 +ATOM 1226 HB2 LEU 83 451.660 12.382 65.001 1.00 0.00 +ATOM 1227 HB3 LEU 83 451.847 10.710 64.467 1.00 0.00 +ATOM 1228 CG LEU 83 453.541 11.473 65.553 1.00 0.00 +ATOM 1229 HG LEU 83 454.076 12.417 65.655 1.00 0.00 +ATOM 1230 CD1 LEU 83 453.017 11.081 66.937 1.00 0.00 +ATOM 1231 HD11 LEU 83 453.817 11.159 67.673 1.00 0.00 +ATOM 1232 HD12 LEU 83 452.200 11.736 67.232 1.00 0.00 +ATOM 1233 HD13 LEU 83 452.648 10.057 66.917 1.00 0.00 +ATOM 1234 CD2 LEU 83 454.527 10.399 65.072 1.00 0.00 +ATOM 1235 HD21 LEU 83 454.997 10.701 64.138 1.00 0.00 +ATOM 1236 HD22 LEU 83 455.311 10.264 65.815 1.00 0.00 +ATOM 1237 HD23 LEU 83 454.009 9.450 64.930 1.00 0.00 +ATOM 1238 C LEU 83 451.599 12.085 62.244 1.00 0.00 +ATOM 1239 O LEU 83 451.346 11.033 61.669 1.00 0.00 +ATOM 1240 N CYS 84 450.861 13.192 62.044 1.00 0.00 +ATOM 1241 H CYS 84 451.098 14.040 62.537 1.00 0.00 +ATOM 1242 CA CYS 84 449.782 13.250 61.078 1.00 0.00 +ATOM 1243 HA CYS 84 449.546 12.251 60.727 1.00 0.00 +ATOM 1244 CB CYS 84 448.481 13.826 61.684 1.00 0.00 +ATOM 1245 HB2 CYS 84 448.670 14.817 62.098 1.00 0.00 +ATOM 1246 HB3 CYS 84 447.729 13.910 60.900 1.00 0.00 +ATOM 1247 SG CYS 84 447.835 12.739 62.997 1.00 0.00 +ATOM 1248 HG CYS 84 448.839 12.925 63.847 1.00 0.00 +ATOM 1249 C CYS 84 450.159 14.110 59.895 1.00 0.00 +ATOM 1250 O CYS 84 450.334 15.320 60.012 1.00 0.00 +ATOM 1251 N ALA 85 450.250 13.502 58.703 1.00 0.00 +ATOM 1252 H ALA 85 450.091 12.505 58.635 1.00 0.00 +ATOM 1253 CA ALA 85 450.480 14.235 57.482 1.00 0.00 +ATOM 1254 HA ALA 85 450.009 15.216 57.557 1.00 0.00 +ATOM 1255 CB ALA 85 451.987 14.446 57.240 1.00 0.00 +ATOM 1256 HB1 ALA 85 452.492 13.483 57.159 1.00 0.00 +ATOM 1257 HB2 ALA 85 452.137 15.010 56.320 1.00 0.00 +ATOM 1258 HB3 ALA 85 452.414 15.009 58.066 1.00 0.00 +ATOM 1259 C ALA 85 449.828 13.497 56.331 1.00 0.00 +ATOM 1260 O ALA 85 449.687 12.279 56.371 1.00 0.00 +ATOM 1261 N ASN 86 449.352 14.229 55.293 1.00 0.00 +ATOM 1262 H ASN 86 449.462 15.232 55.327 1.00 0.00 +ATOM 1263 CA ASN 86 448.863 13.663 54.035 1.00 0.00 +ATOM 1264 HA ASN 86 448.382 14.481 53.497 1.00 0.00 +ATOM 1265 CB ASN 86 450.028 13.138 53.151 1.00 0.00 +ATOM 1266 HB2 ASN 86 450.394 12.191 53.551 1.00 0.00 +ATOM 1267 HB3 ASN 86 449.673 12.971 52.133 1.00 0.00 +ATOM 1268 CG ASN 86 451.192 14.117 53.123 1.00 0.00 +ATOM 1269 OD1 ASN 86 452.208 13.935 53.793 1.00 0.00 +ATOM 1270 ND2 ASN 86 451.055 15.206 52.336 1.00 0.00 +ATOM 1271 HD21 ASN 86 451.824 15.853 52.244 1.00 0.00 +ATOM 1272 HD22 ASN 86 450.198 15.355 51.827 1.00 0.00 +ATOM 1273 C ASN 86 447.818 12.557 54.177 1.00 0.00 +ATOM 1274 O ASN 86 447.840 11.564 53.449 1.00 0.00 +ATOM 1275 N GLY 87 446.873 12.703 55.128 1.00 0.00 +ATOM 1276 H GLY 87 446.876 13.522 55.718 1.00 0.00 +ATOM 1277 CA GLY 87 445.836 11.703 55.345 1.00 0.00 +ATOM 1278 HA2 GLY 87 445.056 12.163 55.947 1.00 0.00 +ATOM 1279 HA3 GLY 87 445.397 11.430 54.385 1.00 0.00 +ATOM 1280 C GLY 87 446.284 10.452 56.043 1.00 0.00 +ATOM 1281 O GLY 87 445.640 9.416 55.929 1.00 0.00 +ATOM 1282 N GLN 88 447.416 10.487 56.765 1.00 0.00 +ATOM 1283 H GLN 88 447.945 11.344 56.841 1.00 0.00 +ATOM 1284 CA GLN 88 447.918 9.310 57.435 1.00 0.00 +ATOM 1285 HA GLN 88 447.121 8.581 57.555 1.00 0.00 +ATOM 1286 CB GLN 88 449.056 8.657 56.615 1.00 0.00 +ATOM 1287 HB2 GLN 88 449.808 9.411 56.374 1.00 0.00 +ATOM 1288 HB3 GLN 88 449.530 7.884 57.219 1.00 0.00 +ATOM 1289 CG GLN 88 448.537 8.017 55.313 1.00 0.00 +ATOM 1290 HG2 GLN 88 447.856 7.203 55.558 1.00 0.00 +ATOM 1291 HG3 GLN 88 447.994 8.762 54.731 1.00 0.00 +ATOM 1292 CD GLN 88 449.675 7.474 54.465 1.00 0.00 +ATOM 1293 OE1 GLN 88 450.626 6.852 54.948 1.00 0.00 +ATOM 1294 NE2 GLN 88 449.578 7.705 53.137 1.00 0.00 +ATOM 1295 HE21 GLN 88 450.318 7.400 52.525 1.00 0.00 +ATOM 1296 HE22 GLN 88 448.771 8.184 52.767 1.00 0.00 +ATOM 1297 C GLN 88 448.453 9.634 58.813 1.00 0.00 +ATOM 1298 O GLN 88 449.054 10.680 59.040 1.00 0.00 +ATOM 1299 N VAL 89 448.262 8.706 59.772 1.00 0.00 +ATOM 1300 H VAL 89 447.709 7.888 59.560 1.00 0.00 +ATOM 1301 CA VAL 89 449.006 8.699 61.022 1.00 0.00 +ATOM 1302 HA VAL 89 449.298 9.714 61.285 1.00 0.00 +ATOM 1303 CB VAL 89 448.209 8.119 62.190 1.00 0.00 +ATOM 1304 HB VAL 89 447.846 7.126 61.922 1.00 0.00 +ATOM 1305 CG1 VAL 89 449.060 8.003 63.472 1.00 0.00 +ATOM 1306 HG11 VAL 89 449.520 8.963 63.709 1.00 0.00 +ATOM 1307 HG12 VAL 89 448.426 7.700 64.305 1.00 0.00 +ATOM 1308 HG13 VAL 89 449.834 7.249 63.350 1.00 0.00 +ATOM 1309 CG2 VAL 89 447.002 9.021 62.482 1.00 0.00 +ATOM 1310 HG21 VAL 89 446.365 9.100 61.604 1.00 0.00 +ATOM 1311 HG22 VAL 89 446.413 8.603 63.297 1.00 0.00 +ATOM 1312 HG23 VAL 89 447.341 10.013 62.770 1.00 0.00 +ATOM 1313 C VAL 89 450.246 7.846 60.822 1.00 0.00 +ATOM 1314 O VAL 89 450.170 6.730 60.319 1.00 0.00 +ATOM 1315 N PHE 90 451.441 8.337 61.197 1.00 0.00 +ATOM 1316 H PHE 90 451.483 9.254 61.611 1.00 0.00 +ATOM 1317 CA PHE 90 452.674 7.581 61.135 1.00 0.00 +ATOM 1318 HA PHE 90 452.842 7.313 60.091 1.00 0.00 +ATOM 1319 CB PHE 90 453.853 8.486 61.587 1.00 0.00 +ATOM 1320 HB2 PHE 90 453.892 9.368 60.945 1.00 0.00 +ATOM 1321 HB3 PHE 90 453.662 8.831 62.604 1.00 0.00 +ATOM 1322 CG PHE 90 455.192 7.796 61.538 1.00 0.00 +ATOM 1323 CD1 PHE 90 455.882 7.667 60.326 1.00 0.00 +ATOM 1324 HD1 PHE 90 455.467 8.094 59.425 1.00 0.00 +ATOM 1325 CE1 PHE 90 457.106 6.985 60.272 1.00 0.00 +ATOM 1326 HE1 PHE 90 457.637 6.895 59.336 1.00 0.00 +ATOM 1327 CZ PHE 90 457.642 6.421 61.438 1.00 0.00 +ATOM 1328 HZ PHE 90 458.584 5.893 61.400 1.00 0.00 +ATOM 1329 CE2 PHE 90 456.958 6.544 62.654 1.00 0.00 +ATOM 1330 HE2 PHE 90 457.370 6.109 63.554 1.00 0.00 +ATOM 1331 CD2 PHE 90 455.742 7.236 62.703 1.00 0.00 +ATOM 1332 HD2 PHE 90 455.218 7.323 63.644 1.00 0.00 +ATOM 1333 C PHE 90 452.656 6.301 61.967 1.00 0.00 +ATOM 1334 O PHE 90 452.329 6.293 63.154 1.00 0.00 +ATOM 1335 N GLY 91 453.063 5.193 61.333 1.00 0.00 +ATOM 1336 H GLY 91 453.340 5.266 60.365 1.00 0.00 +ATOM 1337 CA GLY 91 453.194 3.887 61.937 1.00 0.00 +ATOM 1338 HA2 GLY 91 453.768 3.950 62.862 1.00 0.00 +ATOM 1339 HA3 GLY 91 452.208 3.470 62.142 1.00 0.00 +ATOM 1340 C GLY 91 453.913 3.024 60.952 1.00 0.00 +ATOM 1341 O GLY 91 454.427 3.515 59.946 1.00 0.00 +ATOM 1342 N LEU 92 453.973 1.706 61.182 1.00 0.00 +ATOM 1343 H LEU 92 453.540 1.315 62.006 1.00 0.00 +ATOM 1344 CA LEU 92 454.608 0.805 60.242 1.00 0.00 +ATOM 1345 HA LEU 92 455.462 1.309 59.789 1.00 0.00 +ATOM 1346 CB LEU 92 455.140 -0.477 60.926 1.00 0.00 +ATOM 1347 HB2 LEU 92 454.292 -1.040 61.320 1.00 0.00 +ATOM 1348 HB3 LEU 92 455.635 -1.093 60.173 1.00 0.00 +ATOM 1349 CG LEU 92 456.135 -0.206 62.077 1.00 0.00 +ATOM 1350 HG LEU 92 455.596 0.293 62.882 1.00 0.00 +ATOM 1351 CD1 LEU 92 456.676 -1.524 62.649 1.00 0.00 +ATOM 1352 HD11 LEU 92 457.127 -1.340 63.625 1.00 0.00 +ATOM 1353 HD12 LEU 92 455.864 -2.243 62.767 1.00 0.00 +ATOM 1354 HD13 LEU 92 457.428 -1.942 61.978 1.00 0.00 +ATOM 1355 CD2 LEU 92 457.300 0.708 61.663 1.00 0.00 +ATOM 1356 HD21 LEU 92 456.938 1.711 61.440 1.00 0.00 +ATOM 1357 HD22 LEU 92 458.015 0.782 62.483 1.00 0.00 +ATOM 1358 HD23 LEU 92 457.804 0.299 60.787 1.00 0.00 +ATOM 1359 C LEU 92 453.654 0.447 59.117 1.00 0.00 +ATOM 1360 O LEU 92 452.437 0.506 59.275 1.00 0.00 +ATOM 1361 N TYR 93 454.213 0.087 57.941 1.00 0.00 +ATOM 1362 H TYR 93 455.220 0.058 57.884 1.00 0.00 +ATOM 1363 CA TYR 93 453.480 -0.345 56.758 1.00 0.00 +ATOM 1364 HA TYR 93 454.244 -0.614 56.029 1.00 0.00 +ATOM 1365 CB TYR 93 452.619 -1.627 56.975 1.00 0.00 +ATOM 1366 HB2 TYR 93 451.713 -1.344 57.503 1.00 0.00 +ATOM 1367 HB3 TYR 93 452.331 -2.037 56.013 1.00 0.00 +ATOM 1368 CG TYR 93 453.331 -2.707 57.754 1.00 0.00 +ATOM 1369 CD1 TYR 93 453.079 -2.840 59.129 1.00 0.00 +ATOM 1370 HD1 TYR 93 452.382 -2.174 59.616 1.00 0.00 +ATOM 1371 CE1 TYR 93 453.727 -3.821 59.887 1.00 0.00 +ATOM 1372 HE1 TYR 93 453.532 -3.892 60.944 1.00 0.00 +ATOM 1373 CZ TYR 93 454.625 -4.697 59.276 1.00 0.00 +ATOM 1374 OH TYR 93 455.270 -5.677 60.056 1.00 0.00 +ATOM 1375 HH TYR 93 454.953 -5.697 60.957 1.00 0.00 +ATOM 1376 CE2 TYR 93 454.870 -4.598 57.901 1.00 0.00 +ATOM 1377 HE2 TYR 93 455.563 -5.278 57.427 1.00 0.00 +ATOM 1378 CD2 TYR 93 454.222 -3.609 57.141 1.00 0.00 +ATOM 1379 HD2 TYR 93 454.416 -3.538 56.080 1.00 0.00 +ATOM 1380 C TYR 93 452.642 0.755 56.100 1.00 0.00 +ATOM 1381 O TYR 93 451.633 0.494 55.450 1.00 0.00 +ATOM 1382 N LYS 94 453.088 2.032 56.172 1.00 0.00 +ATOM 1383 H LYS 94 453.932 2.224 56.692 1.00 0.00 +ATOM 1384 CA LYS 94 452.372 3.172 55.597 1.00 0.00 +ATOM 1385 HA LYS 94 451.408 3.262 56.099 1.00 0.00 +ATOM 1386 CB LYS 94 453.139 4.519 55.734 1.00 0.00 +ATOM 1387 HB2 LYS 94 453.765 4.645 54.850 1.00 0.00 +ATOM 1388 HB3 LYS 94 452.403 5.318 55.729 1.00 0.00 +ATOM 1389 CG LYS 94 454.057 4.720 56.946 1.00 0.00 +ATOM 1390 HG2 LYS 94 453.476 4.534 57.848 1.00 0.00 +ATOM 1391 HG3 LYS 94 454.888 4.015 56.898 1.00 0.00 +ATOM 1392 CD LYS 94 454.614 6.163 57.005 1.00 0.00 +ATOM 1393 HD2 LYS 94 453.781 6.828 57.240 1.00 0.00 +ATOM 1394 HD3 LYS 94 455.334 6.223 57.821 1.00 0.00 +ATOM 1395 CE LYS 94 455.282 6.656 55.707 1.00 0.00 +ATOM 1396 HE2 LYS 94 456.235 6.142 55.571 1.00 0.00 +ATOM 1397 HE3 LYS 94 454.635 6.433 54.859 1.00 0.00 +ATOM 1398 NZ LYS 94 455.491 8.121 55.746 1.00 0.00 +ATOM 1399 HZ1 LYS 94 456.116 8.357 56.504 1.00 0.00 +ATOM 1400 HZ2 LYS 94 455.895 8.435 54.875 1.00 0.00 +ATOM 1401 HZ3 LYS 94 454.606 8.589 55.888 1.00 0.00 +ATOM 1402 C LYS 94 452.131 3.041 54.101 1.00 0.00 +ATOM 1403 O LYS 94 451.120 3.452 53.541 1.00 0.00 +ATOM 1404 N ASN 95 453.141 2.482 53.421 1.00 0.00 +ATOM 1405 H ASN 95 453.941 2.162 53.949 1.00 0.00 +ATOM 1406 CA ASN 95 453.258 2.426 51.986 1.00 0.00 +ATOM 1407 HA ASN 95 452.979 3.396 51.571 1.00 0.00 +ATOM 1408 CB ASN 95 454.737 2.114 51.615 1.00 0.00 +ATOM 1409 HB2 ASN 95 454.911 1.038 51.672 1.00 0.00 +ATOM 1410 HB3 ASN 95 454.931 2.438 50.591 1.00 0.00 +ATOM 1411 CG ASN 95 455.698 2.797 52.585 1.00 0.00 +ATOM 1412 OD1 ASN 95 456.028 2.253 53.642 1.00 0.00 +ATOM 1413 ND2 ASN 95 456.115 4.040 52.280 1.00 0.00 +ATOM 1414 HD21 ASN 95 456.756 4.508 52.901 1.00 0.00 +ATOM 1415 HD22 ASN 95 455.840 4.463 51.407 1.00 0.00 +ATOM 1416 C ASN 95 452.370 1.351 51.390 1.00 0.00 +ATOM 1417 O ASN 95 452.042 1.379 50.209 1.00 0.00 +ATOM 1418 N THR 96 451.960 0.374 52.219 1.00 0.00 +ATOM 1419 H THR 96 452.225 0.408 53.193 1.00 0.00 +ATOM 1420 CA THR 96 451.212 -0.787 51.766 1.00 0.00 +ATOM 1421 HA THR 96 451.270 -0.863 50.680 1.00 0.00 +ATOM 1422 CB THR 96 451.756 -2.104 52.350 1.00 0.00 +ATOM 1423 HB THR 96 451.381 -2.939 51.758 1.00 0.00 +ATOM 1424 CG2 THR 96 453.292 -2.093 52.312 1.00 0.00 +ATOM 1425 HG21 THR 96 453.703 -1.383 53.031 1.00 0.00 +ATOM 1426 HG22 THR 96 453.662 -3.088 52.562 1.00 0.00 +ATOM 1427 HG23 THR 96 453.637 -1.841 51.309 1.00 0.00 +ATOM 1428 OG1 THR 96 451.410 -2.311 53.717 1.00 0.00 +ATOM 1429 HG1 THR 96 451.718 -1.563 54.229 1.00 0.00 +ATOM 1430 C THR 96 449.756 -0.662 52.148 1.00 0.00 +ATOM 1431 O THR 96 448.915 -1.451 51.719 1.00 0.00 +ATOM 1432 N CYS 97 449.404 0.334 52.990 1.00 0.00 +ATOM 1433 H CYS 97 450.091 1.004 53.303 1.00 0.00 +ATOM 1434 CA CYS 97 448.127 0.311 53.660 1.00 0.00 +ATOM 1435 HA CYS 97 447.920 -0.733 53.890 1.00 0.00 +ATOM 1436 CB CYS 97 448.124 1.039 55.035 1.00 0.00 +ATOM 1437 HB2 CYS 97 447.211 0.745 55.552 1.00 0.00 +ATOM 1438 HB3 CYS 97 448.968 0.687 55.628 1.00 0.00 +ATOM 1439 SG CYS 97 448.158 2.857 54.980 1.00 0.00 +ATOM 1440 HG CYS 97 448.038 3.029 56.301 1.00 0.00 +ATOM 1441 C CYS 97 446.997 0.805 52.780 1.00 0.00 +ATOM 1442 O CYS 97 446.984 1.923 52.268 1.00 0.00 +ATOM 1443 N VAL 98 445.995 -0.042 52.549 1.00 0.00 +ATOM 1444 H VAL 98 446.013 -0.948 52.992 1.00 0.00 +ATOM 1445 CA VAL 98 444.944 0.202 51.584 1.00 0.00 +ATOM 1446 HA VAL 98 445.405 0.418 50.619 1.00 0.00 +ATOM 1447 CB VAL 98 444.147 -1.090 51.455 1.00 0.00 +ATOM 1448 HB VAL 98 443.693 -1.341 52.415 1.00 0.00 +ATOM 1449 CG1 VAL 98 443.029 -0.978 50.409 1.00 0.00 +ATOM 1450 HG11 VAL 98 442.466 -1.911 50.372 1.00 0.00 +ATOM 1451 HG12 VAL 98 442.341 -0.180 50.638 1.00 0.00 +ATOM 1452 HG13 VAL 98 443.460 -0.786 49.426 1.00 0.00 +ATOM 1453 CG2 VAL 98 445.089 -2.237 51.041 1.00 0.00 +ATOM 1454 HG21 VAL 98 445.656 -1.955 50.152 1.00 0.00 +ATOM 1455 HG22 VAL 98 445.784 -2.497 51.837 1.00 0.00 +ATOM 1456 HG23 VAL 98 444.503 -3.129 50.814 1.00 0.00 +ATOM 1457 C VAL 98 444.041 1.371 51.945 1.00 0.00 +ATOM 1458 O VAL 98 443.899 2.328 51.178 1.00 0.00 +ATOM 1459 N GLY 99 443.479 1.368 53.173 1.00 0.00 +ATOM 1460 H GLY 99 443.669 0.595 53.797 1.00 0.00 +ATOM 1461 CA GLY 99 442.426 2.307 53.568 1.00 0.00 +ATOM 1462 HA2 GLY 99 442.343 2.297 54.653 1.00 0.00 +ATOM 1463 HA3 GLY 99 442.681 3.320 53.255 1.00 0.00 +ATOM 1464 C GLY 99 441.103 1.909 52.958 1.00 0.00 +ATOM 1465 O GLY 99 441.063 1.297 51.903 1.00 0.00 +ATOM 1466 N SER 100 439.959 2.217 53.579 1.00 0.00 +ATOM 1467 H SER 100 439.949 2.702 54.466 1.00 0.00 +ATOM 1468 CA SER 100 438.708 1.751 52.985 1.00 0.00 +ATOM 1469 HA SER 100 438.689 2.033 51.931 1.00 0.00 +ATOM 1470 CB SER 100 438.486 0.208 53.092 1.00 0.00 +ATOM 1471 HB2 SER 100 439.429 -0.311 52.921 1.00 0.00 +ATOM 1472 HB3 SER 100 438.137 -0.069 54.087 1.00 0.00 +ATOM 1473 OG SER 100 437.563 -0.253 52.107 1.00 0.00 +ATOM 1474 HG SER 100 437.364 -1.173 52.292 1.00 0.00 +ATOM 1475 C SER 100 437.554 2.410 53.676 1.00 0.00 +ATOM 1476 O SER 100 437.269 2.095 54.833 1.00 0.00 +ATOM 1477 N ASP 101 436.877 3.377 53.014 1.00 0.00 +ATOM 1478 H ASP 101 437.140 3.632 52.075 1.00 0.00 +ATOM 1479 CA ASP 101 435.722 4.012 53.609 1.00 0.00 +ATOM 1480 HA ASP 101 436.062 4.293 54.605 1.00 0.00 +ATOM 1481 CB ASP 101 435.317 5.356 52.952 1.00 0.00 +ATOM 1482 HB2 ASP 101 436.225 5.878 52.644 1.00 0.00 +ATOM 1483 HB3 ASP 101 434.721 5.158 52.060 1.00 0.00 +ATOM 1484 CG ASP 101 434.540 6.276 53.892 1.00 0.00 +ATOM 1485 OD1 ASP 101 434.003 5.798 54.930 1.00 0.00 +ATOM 1486 OD2 ASP 101 434.471 7.485 53.584 1.00 0.00 +ATOM 1487 C ASP 101 434.559 3.030 53.789 1.00 0.00 +ATOM 1488 O ASP 101 434.224 2.195 52.952 1.00 0.00 +ATOM 1489 N ASN 102 434.027 3.153 54.996 1.00 0.00 +ATOM 1490 H ASN 102 434.361 3.984 55.453 1.00 0.00 +ATOM 1491 CA ASN 102 433.296 2.277 55.872 1.00 0.00 +ATOM 1492 HA ASN 102 432.231 2.341 55.645 1.00 0.00 +ATOM 1493 CB ASN 102 433.814 0.811 55.747 1.00 0.00 +ATOM 1494 HB2 ASN 102 433.886 0.522 54.701 1.00 0.00 +ATOM 1495 HB3 ASN 102 434.818 0.753 56.171 1.00 0.00 +ATOM 1496 CG ASN 102 432.913 -0.228 56.399 1.00 0.00 +ATOM 1497 OD1 ASN 102 431.689 -0.148 56.482 1.00 0.00 +ATOM 1498 ND2 ASN 102 433.551 -1.342 56.822 1.00 0.00 +ATOM 1499 HD21 ASN 102 434.550 -1.421 56.706 1.00 0.00 +ATOM 1500 HD22 ASN 102 433.025 -2.063 57.287 1.00 0.00 +ATOM 1501 C ASN 102 433.592 2.882 57.254 1.00 0.00 +ATOM 1502 O ASN 102 433.396 2.262 58.299 1.00 0.00 +ATOM 1503 N VAL 103 434.093 4.146 57.306 1.00 0.00 +ATOM 1504 H VAL 103 434.200 4.687 56.459 1.00 0.00 +ATOM 1505 CA VAL 103 434.622 4.718 58.526 1.00 0.00 +ATOM 1506 HA VAL 103 434.776 3.915 59.239 1.00 0.00 +ATOM 1507 CB VAL 103 436.005 5.331 58.321 1.00 0.00 +ATOM 1508 HB VAL 103 436.699 4.519 58.099 1.00 0.00 +ATOM 1509 CG1 VAL 103 436.035 6.302 57.138 1.00 0.00 +ATOM 1510 HG11 VAL 103 435.197 6.998 57.173 1.00 0.00 +ATOM 1511 HG12 VAL 103 436.963 6.866 57.144 1.00 0.00 +ATOM 1512 HG13 VAL 103 436.033 5.740 56.212 1.00 0.00 +ATOM 1513 CG2 VAL 103 436.513 6.034 59.588 1.00 0.00 +ATOM 1514 HG21 VAL 103 436.397 5.376 60.450 1.00 0.00 +ATOM 1515 HG22 VAL 103 437.571 6.263 59.478 1.00 0.00 +ATOM 1516 HG23 VAL 103 435.972 6.965 59.753 1.00 0.00 +ATOM 1517 C VAL 103 433.616 5.661 59.136 1.00 0.00 +ATOM 1518 O VAL 103 433.586 5.845 60.345 1.00 0.00 +ATOM 1519 N THR 104 432.642 6.166 58.359 1.00 0.00 +ATOM 1520 H THR 104 432.666 5.990 57.364 1.00 0.00 +ATOM 1521 CA THR 104 431.483 6.876 58.905 1.00 0.00 +ATOM 1522 HA THR 104 431.839 7.764 59.431 1.00 0.00 +ATOM 1523 CB THR 104 430.587 7.325 57.765 1.00 0.00 +ATOM 1524 HB THR 104 430.399 6.494 57.083 1.00 0.00 +ATOM 1525 CG2 THR 104 429.248 7.895 58.243 1.00 0.00 +ATOM 1526 HG21 THR 104 429.413 8.661 59.001 1.00 0.00 +ATOM 1527 HG22 THR 104 428.718 8.337 57.398 1.00 0.00 +ATOM 1528 HG23 THR 104 428.622 7.103 58.655 1.00 0.00 +ATOM 1529 OG1 THR 104 431.262 8.367 57.074 1.00 0.00 +ATOM 1530 HG1 THR 104 432.033 8.000 56.647 1.00 0.00 +ATOM 1531 C THR 104 430.703 6.039 59.906 1.00 0.00 +ATOM 1532 O THR 104 430.453 6.465 61.036 1.00 0.00 +ATOM 1533 N ASP 105 430.392 4.780 59.559 1.00 0.00 +ATOM 1534 H ASP 105 430.612 4.454 58.630 1.00 0.00 +ATOM 1535 CA ASP 105 429.780 3.839 60.470 1.00 0.00 +ATOM 1536 HA ASP 105 428.917 4.322 60.928 1.00 0.00 +ATOM 1537 CB ASP 105 429.266 2.619 59.685 1.00 0.00 +ATOM 1538 HB2 ASP 105 430.061 2.227 59.049 1.00 0.00 +ATOM 1539 HB3 ASP 105 428.962 1.851 60.397 1.00 0.00 +ATOM 1540 CG ASP 105 428.056 2.954 58.830 1.00 0.00 +ATOM 1541 OD1 ASP 105 427.572 2.000 58.173 1.00 0.00 +ATOM 1542 OD2 ASP 105 427.604 4.124 58.825 1.00 0.00 +ATOM 1543 C ASP 105 430.703 3.402 61.610 1.00 0.00 +ATOM 1544 O ASP 105 430.274 3.302 62.758 1.00 0.00 +ATOM 1545 N PHE 106 432.015 3.165 61.355 1.00 0.00 +ATOM 1546 H PHE 106 432.360 3.257 60.410 1.00 0.00 +ATOM 1547 CA PHE 106 432.976 2.840 62.406 1.00 0.00 +ATOM 1548 HA PHE 106 432.642 1.930 62.907 1.00 0.00 +ATOM 1549 CB PHE 106 434.378 2.574 61.794 1.00 0.00 +ATOM 1550 HB2 PHE 106 434.272 1.743 61.107 1.00 0.00 +ATOM 1551 HB3 PHE 106 434.698 3.453 61.243 1.00 0.00 +ATOM 1552 CG PHE 106 435.430 2.258 62.829 1.00 0.00 +ATOM 1553 CD1 PHE 106 435.572 0.962 63.347 1.00 0.00 +ATOM 1554 HD1 PHE 106 434.949 0.161 62.976 1.00 0.00 +ATOM 1555 CE1 PHE 106 436.502 0.703 64.363 1.00 0.00 +ATOM 1556 HE1 PHE 106 436.603 -0.296 64.761 1.00 0.00 +ATOM 1557 CZ PHE 106 437.291 1.743 64.870 1.00 0.00 +ATOM 1558 HZ PHE 106 438.008 1.550 65.651 1.00 0.00 +ATOM 1559 CE2 PHE 106 437.167 3.034 64.351 1.00 0.00 +ATOM 1560 HE2 PHE 106 437.787 3.826 64.739 1.00 0.00 +ATOM 1561 CD2 PHE 106 436.244 3.290 63.333 1.00 0.00 +ATOM 1562 HD2 PHE 106 436.149 4.294 62.944 1.00 0.00 +ATOM 1563 C PHE 106 433.085 3.944 63.448 1.00 0.00 +ATOM 1564 O PHE 106 433.036 3.677 64.645 1.00 0.00 +ATOM 1565 N ASN 107 433.168 5.212 63.001 1.00 0.00 +ATOM 1566 H ASN 107 433.182 5.369 62.007 1.00 0.00 +ATOM 1567 CA ASN 107 433.168 6.384 63.854 1.00 0.00 +ATOM 1568 HA ASN 107 434.038 6.342 64.512 1.00 0.00 +ATOM 1569 CB ASN 107 433.214 7.691 63.015 1.00 0.00 +ATOM 1570 HB2 ASN 107 432.442 7.674 62.246 1.00 0.00 +ATOM 1571 HB3 ASN 107 433.024 8.543 63.668 1.00 0.00 +ATOM 1572 CG ASN 107 434.572 7.888 62.362 1.00 0.00 +ATOM 1573 OD1 ASN 107 435.472 7.049 62.420 1.00 0.00 +ATOM 1574 ND2 ASN 107 434.737 9.049 61.697 1.00 0.00 +ATOM 1575 HD21 ASN 107 435.596 9.207 61.190 1.00 0.00 +ATOM 1576 HD22 ASN 107 434.006 9.742 61.692 1.00 0.00 +ATOM 1577 C ASN 107 431.916 6.452 64.707 1.00 0.00 +ATOM 1578 O ASN 107 431.994 6.646 65.915 1.00 0.00 +ATOM 1579 N ALA 108 430.731 6.235 64.110 1.00 0.00 +ATOM 1580 H ALA 108 430.704 6.069 63.113 1.00 0.00 +ATOM 1581 CA ALA 108 429.475 6.196 64.822 1.00 0.00 +ATOM 1582 HA ALA 108 429.358 7.145 65.347 1.00 0.00 +ATOM 1583 CB ALA 108 428.377 6.118 63.757 1.00 0.00 +ATOM 1584 HB1 ALA 108 428.508 5.228 63.146 1.00 0.00 +ATOM 1585 HB2 ALA 108 427.400 6.081 64.241 1.00 0.00 +ATOM 1586 HB3 ALA 108 428.418 6.999 63.116 1.00 0.00 +ATOM 1587 C ALA 108 429.349 5.078 65.859 1.00 0.00 +ATOM 1588 O ALA 108 428.951 5.321 66.991 1.00 0.00 +ATOM 1589 N ILE 109 429.755 3.832 65.530 1.00 0.00 +ATOM 1590 H ILE 109 430.076 3.656 64.589 1.00 0.00 +ATOM 1591 CA ILE 109 429.820 2.729 66.489 1.00 0.00 +ATOM 1592 HA ILE 109 428.834 2.614 66.943 1.00 0.00 +ATOM 1593 CB ILE 109 430.173 1.415 65.778 1.00 0.00 +ATOM 1594 HB ILE 109 431.095 1.572 65.214 1.00 0.00 +ATOM 1595 CG2 ILE 109 430.418 0.287 66.804 1.00 0.00 +ATOM 1596 HG21 ILE 109 429.544 0.180 67.446 1.00 0.00 +ATOM 1597 HG22 ILE 109 430.602 -0.660 66.305 1.00 0.00 +ATOM 1598 HG23 ILE 109 431.288 0.503 67.422 1.00 0.00 +ATOM 1599 CG1 ILE 109 429.060 0.980 64.793 1.00 0.00 +ATOM 1600 HG12 ILE 109 428.238 0.541 65.361 1.00 0.00 +ATOM 1601 HG13 ILE 109 428.660 1.834 64.249 1.00 0.00 +ATOM 1602 CD1 ILE 109 429.564 -0.042 63.764 1.00 0.00 +ATOM 1603 HD11 ILE 109 429.921 0.487 62.880 1.00 0.00 +ATOM 1604 HD12 ILE 109 430.376 -0.654 64.152 1.00 0.00 +ATOM 1605 HD13 ILE 109 428.740 -0.693 63.471 1.00 0.00 +ATOM 1606 C ILE 109 430.814 3.033 67.606 1.00 0.00 +ATOM 1607 O ILE 109 430.554 2.794 68.792 1.00 0.00 +ATOM 1608 N ALA 110 431.983 3.596 67.278 1.00 0.00 +ATOM 1609 H ALA 110 432.163 3.821 66.310 1.00 0.00 +ATOM 1610 CA ALA 110 433.054 3.808 68.219 1.00 0.00 +ATOM 1611 HA ALA 110 433.182 2.899 68.808 1.00 0.00 +ATOM 1612 CB ALA 110 434.349 4.045 67.425 1.00 0.00 +ATOM 1613 HB1 ALA 110 434.259 4.953 66.827 1.00 0.00 +ATOM 1614 HB2 ALA 110 435.186 4.154 68.115 1.00 0.00 +ATOM 1615 HB3 ALA 110 434.553 3.199 66.769 1.00 0.00 +ATOM 1616 C ALA 110 432.831 4.959 69.179 1.00 0.00 +ATOM 1617 O ALA 110 433.438 4.995 70.250 1.00 0.00 +ATOM 1618 N THR 111 431.964 5.926 68.831 1.00 0.00 +ATOM 1619 H THR 111 431.480 5.878 67.945 1.00 0.00 +ATOM 1620 CA THR 111 431.707 7.059 69.708 1.00 0.00 +ATOM 1621 HA THR 111 432.377 7.016 70.566 1.00 0.00 +ATOM 1622 CB THR 111 431.963 8.415 69.060 1.00 0.00 +ATOM 1623 HB THR 111 431.842 9.213 69.793 1.00 0.00 +ATOM 1624 CG2 THR 111 433.402 8.466 68.526 1.00 0.00 +ATOM 1625 HG21 THR 111 433.485 9.278 67.804 1.00 0.00 +ATOM 1626 HG22 THR 111 434.081 8.673 69.353 1.00 0.00 +ATOM 1627 HG23 THR 111 433.707 7.545 68.032 1.00 0.00 +ATOM 1628 OG1 THR 111 431.086 8.670 67.968 1.00 0.00 +ATOM 1629 HG1 THR 111 431.223 7.988 67.314 1.00 0.00 +ATOM 1630 C THR 111 430.315 7.105 70.295 1.00 0.00 +ATOM 1631 O THR 111 430.038 8.000 71.090 1.00 0.00 +ATOM 1632 N CYS 112 429.402 6.167 69.966 1.00 0.00 +ATOM 1633 H CYS 112 429.635 5.429 69.316 1.00 0.00 +ATOM 1634 CA CYS 112 428.073 6.164 70.566 1.00 0.00 +ATOM 1635 HA CYS 112 427.729 7.197 70.636 1.00 0.00 +ATOM 1636 CB CYS 112 427.030 5.413 69.695 1.00 0.00 +ATOM 1637 HB2 CYS 112 426.038 5.580 70.115 1.00 0.00 +ATOM 1638 HB3 CYS 112 427.039 5.823 68.686 1.00 0.00 +ATOM 1639 SG CYS 112 427.324 3.602 69.613 1.00 0.00 +ATOM 1640 HG CYS 112 427.289 3.380 70.936 1.00 0.00 +ATOM 1641 C CYS 112 428.058 5.578 71.982 1.00 0.00 +ATOM 1642 O CYS 112 429.027 4.954 72.413 1.00 0.00 +ATOM 1643 N ASP 113 426.952 5.752 72.748 1.00 0.00 +ATOM 1644 H ASP 113 426.155 6.246 72.372 1.00 0.00 +ATOM 1645 CA ASP 113 426.914 5.370 74.156 1.00 0.00 +ATOM 1646 HA ASP 113 427.903 5.016 74.443 1.00 0.00 +ATOM 1647 CB ASP 113 426.651 6.606 75.066 1.00 0.00 +ATOM 1648 HB2 ASP 113 426.990 6.345 76.070 1.00 0.00 +ATOM 1649 HB3 ASP 113 427.293 7.421 74.725 1.00 0.00 +ATOM 1650 CG ASP 113 425.229 7.139 75.210 1.00 0.00 +ATOM 1651 OD1 ASP 113 424.231 6.456 74.879 1.00 0.00 +ATOM 1652 OD2 ASP 113 425.104 8.280 75.712 1.00 0.00 +ATOM 1653 C ASP 113 425.975 4.234 74.508 1.00 0.00 +ATOM 1654 O ASP 113 426.016 3.721 75.633 1.00 0.00 +ATOM 1655 OXT ASP 113 425.097 3.884 73.722 1.00 0.00 +TER +ATOM 1656 ZN ZN1 114 442.651 0.750 57.290 1.00 0.00 +TER +ATOM 1657 ZN ZN2 115 455.033 18.827 75.069 1.00 0.00 +TER +ATOM 1658 ZN ZN4 116 439.355 6.392 70.261 1.00 0.00 +TER +END