icn3d 3.28.6 → 3.28.7
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- package/icn3d.js +100 -82
- package/icn3d.min.js +3 -3
- package/icn3d.module.js +100 -82
- package/package.json +1 -1
package/icn3d.js
CHANGED
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@@ -8527,8 +8527,8 @@ class SetMenu {
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8527
8527
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//html += this.getMenuText('mn1_fold', 'AlphaFold/ESM', undefined, undefined, 1);
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html += this.getMenuText('mn1_fold', 'Predict by Seq.', undefined, undefined, 1);
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html += "<ul>";
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-
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html += this.getMenuUrl('mn1_esmfold_link', "https://colab.research.google.com/github/sokrypton/ColabFold/blob/main/ESMFold.ipynb", "ESMFold via ColabFold" + me.htmlCls.wifiStr, undefined, 2);
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html += this.getLink('mn1_esmfold', 'ESMFold', undefined, 2);
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//html += this.getMenuUrl('mn1_esmfold_link', "https://colab.research.google.com/github/sokrypton/ColabFold/blob/main/ESMFold.ipynb", "ESMFold via ColabFold" + me.htmlCls.wifiStr, undefined, 2);
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html += this.getLink('mn1_alphafold', 'AlphaFold2 via ColabFold' + me.htmlCls.wifiStr, undefined, 2);
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html += "</ul>";
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@@ -15221,7 +15221,7 @@ class SetHtml {
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html += "</ul>";
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html += me.htmlCls.divStr + name1 + "tab1'>";
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if(type == 'delphi') html += this.addGsizeSalt(name1) + "<br>";
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if(type == 'delphi') html += this.addGsizeSalt(name1 + "1") + "<br>";
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html += "<span style='white-space:nowrap;font-weight:bold;'>Potential contour at: <select id='" + me.pre + name1 + "contour'>";
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@@ -15286,7 +15286,7 @@ class SetHtml {
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html += "</div>";
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html += me.htmlCls.divStr + name1 + "tab2'>";
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if(type == 'delphi') html += this.addGsizeSalt(name1) + "<br>";
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if(type == 'delphi') html += this.addGsizeSalt(name1 + "2") + "<br>";
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html += "<span style='white-space:nowrap;font-weight:bold;'>Surface with max potential at: <select id='" + me.pre + name1 + "contour2'>";
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@@ -45303,7 +45303,7 @@ class LineGraph {
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let thisClass = this;
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// round 1, 16 templates
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45306
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-
ic.refpdbArray = ['1InsulinR_8guyE_human_FN3-n1', '1Endo-1,4-BetaXylanase10A_1i8aA_bacteria_n4', '1CoAtomerGamma1_1r4xA_human', '1C3_2qkiD_human_n1', '1CuZnSuperoxideDismutase_1hl5C_human', '1ASF1A_2iijA_human', '1FAB-LIGHT_5esv_C1-n2', '1CD2_1hnfA_human_C2-n2', '1NaCaExchanger_2fwuA_dog_n2', '1FAB-HEAVY_5esv_V-n1', '1PDL1_4z18B_human_V-n1', '1BTLA_2aw2A_human_Iset', '1LaminAC_1ifrA_human', '1IsdA_2iteA_bacteria', '1TCRa_6jxrm_human_C1-n2', '1CD19_6al5A_human_C2orV-n1'];
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ic.refpdbArray = ['1InsulinR_8guyE_human_FN3-n1', '1Endo-1,4-BetaXylanase10A_1i8aA_bacteria_n4', '1CoAtomerGamma1_1r4xA_human', '1C3_2qkiD_human_n1', '1CuZnSuperoxideDismutase_1hl5C_human', '1ASF1A_2iijA_human', '1FAB-LIGHT_5esv_C1-n2', '1CD2_1hnfA_human_C2-n2', '1NaCaExchanger_2fwuA_dog_n2', '1FAB-HEAVY_5esv_V-n1', '1PDL1_4z18B_human_V-n1', '1BTLA_2aw2A_human_Iset', '1LaminAC_1ifrA_human', '1IsdA_2iteA_bacteria', '1TCRa_6jxrm_human_C1-n2', '1CD19_6al5A_human_C2orV-n1', '1CD28_1yjdC_human_V'];
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// round 2
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ic.refpdbHash = {};
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@@ -45322,52 +45322,55 @@ class LineGraph {
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ic.refpdbHash['1LaminAC_1ifrA_human'] = ['LaminAC_1ifrA_human'];
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ic.refpdbHash['1IsdA_2iteA_bacteria'] = ['IsdA_2iteA_bacteria'];
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ic.refpdbHash['1TCRa_6jxrm_human_C1-n2'] = ['TCRa_6jxrm_human_C1-n2'];
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ic.refpdbHash['1CD19_6al5A_human_C2orV-n1'] = ['CD19_6al5A_human_C2orV-n1'];
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ic.refpdbHash['1CD19_6al5A_human_C2orV-n1'] = ['CD19_6al5A_human_C2orV-n1'];
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ic.refpdbHash['1CD28_1yjdC_human_V'] = ['CD28_1yjdC_human_V'];
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// use known ref structure
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ic.refpdbHash['
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ic.refpdbHash['
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ic.refpdbHash['
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ic.refpdbHash['
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ic.refpdbHash['
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ic.refpdbHash['
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ic.refpdbHash['
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-
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ic.refpdbHash['
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ic.refpdbHash['
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ic.refpdbHash['
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ic.refpdbHash['
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ic.refpdbHash['
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ic.refpdbHash['
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ic.refpdbHash['
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ic.refpdbHash['
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ic.refpdbHash['
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ic.refpdbHash['
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ic.refpdbHash['
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ic.refpdbHash['
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ic.refpdbHash['
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ic.refpdbHash['
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ic.refpdbHash['
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ic.refpdbHash['
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ic.refpdbHash['
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ic.refpdbHash['
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ic.refpdbHash['
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ic.refpdbHash['
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ic.refpdbHash['
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ic.refpdbHash['
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ic.refpdbHash['
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ic.refpdbHash['
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ic.refpdbHash['
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ic.refpdbHash['
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ic.refpdbHash['
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ic.refpdbHash['
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ic.refpdbHash['
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ic.refpdbHash['
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ic.refpdbHash['
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ic.refpdbHash['
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ic.refpdbHash['
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ic.refpdbHash['
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ic.refpdbHash['5ESV_C'] = ['FAB-HEAVY_5esv_V-n1', 'FAB-HEAVY_5esv_C1-n2'];
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45330
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+
ic.refpdbHash['5ESV_D'] = ['FAB-LIGHT_5esv_V-n1', 'FAB-LIGHT_5esv_C1-n2'];
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45331
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+
ic.refpdbHash['8GUY_E'] = ['InsulinR_8guyE_human_FN3-n1', 'InsulinR_8guyE_human_FN3-n2'];
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45332
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+
ic.refpdbHash['6JXR_m'] = ['TCRa_6jxrm_human_V-n1', 'TCRa_6jxrm_human_C1-n2'];
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45333
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ic.refpdbHash['1HNF_A'] = ['CD2_1hnfA_human_V-n1', 'CD2_1hnfA_human_C2-n2'];
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45334
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ic.refpdbHash['7TZG_D'] = ['LAG3_7tzgD_human_V-n1', 'LAG3_7tzgD_human_C2-n2'];
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+
ic.refpdbHash['6PY8_C'] = ['RBPJ_6py8C_human_Unk-n1', 'RBPJ_6py8C_human_Unk-n2'];
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ic.refpdbHash['1BQU_B'] = ['IL6Rb_1bquB_human_FN3-n2', 'IL6Rb_1bquB_human_FN3-n3'];
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+
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ic.refpdbHash['1R4X_A'] = ['CoAtomerGamma1_1r4xA_human'];
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ic.refpdbHash['6OIL_A'] = ['VISTA_6oilA_human_V'];
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ic.refpdbHash['2ZXE_B'] = ['NaKATPaseTransporterBeta_2zxeB_spurdogshark'];
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ic.refpdbHash['1I8A_A'] = ['Endo-1,4-BetaXylanase10A_1i8aA_bacteria_n4'];
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ic.refpdbHash['2FWU_A'] = ['NaCaExchanger_2fwuA_dog_n2'];
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ic.refpdbHash['4JQI_A'] = ['BArrestin1_4jqiA_rat_n1'];
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ic.refpdbHash['1NBQ_A'] = ['JAM1_1nbqA_human_VorIset-n2'];
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ic.refpdbHash['1O75_A'] = ['TP47_1o75A_bacteria'];
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ic.refpdbHash['7PHR_H'] = ['MHCIa_7phrH_human_C1'];
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ic.refpdbHash['2IIJ_A'] = ['ASF1A_2iijA_human'];
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ic.refpdbHash['4Z18_B'] = ['PDL1_4z18B_human_V-n1'];
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ic.refpdbHash['1T6V_N'] = ['VNAR_1t6vN_shark_V'];
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ic.refpdbHash['2O6C_A'] = ['TP34_2o6cA_bacteria'];
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ic.refpdbHash['3KYS_C'] = ['TEAD1_3kysC_human'];
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ic.refpdbHash['7PHR_L'] = ['B2Microglobulin_7phrL_human_C1'];
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ic.refpdbHash['2AW2_A'] = ['BTLA_2aw2A_human_Iset'];
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ic.refpdbHash['1HL5_C'] = ['CuZnSuperoxideDismutase_1hl5C_human'];
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ic.refpdbHash['1WF5_A'] = ['Sidekick2_1wf5A_human_FN3-n7'];
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ic.refpdbHash['5J0B_B'] = ['Siglec3_5j0bB_human_C2-n2'];
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+
ic.refpdbHash['1IFR_A'] = ['LaminAC_1ifrA_human'];
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+
ic.refpdbHash['Q7Z7D3_A'] = ['VTCN1_Q7Z7D3_human_V-n2'];
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ic.refpdbHash['4ZQK_B'] = ['PD1_4zqkB_human_V'];
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ic.refpdbHash['2DM3_A'] = ['Palladin_2dm3A_human_Iset-n1'];
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+
ic.refpdbHash['2ITE_A'] = ['IsdA_2iteA_bacteria'];
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45362
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+
ic.refpdbHash['1XAK_A'] = ['ORF7a_1xakA_virus'];
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45363
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+
ic.refpdbHash['4ZT1_A'] = ['ECadherin_4zt1A_human_n2'];
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45364
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+
ic.refpdbHash['1LMI_A'] = ['MPT63_1lmiA_bacteria'];
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45365
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+
ic.refpdbHash['1CD8_A'] = ['CD8a_1cd8A_human_V'];
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45366
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+
ic.refpdbHash['3S97_C'] = ['Contactin1_3s97C_human_C2-n2'];
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45367
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+
ic.refpdbHash['1AXI_B'] = ['GHR_1axiB_human_FN3-n1'];
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45368
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+
ic.refpdbHash['6X4G_A'] = ['ICOS_6x4gA_human_V'];
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45369
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+
ic.refpdbHash['2EE2_A'] = ['Contactin1_2ee2A_human_FN3-n9'];
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45370
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+
ic.refpdbHash['4UOW_M'] = ['Titin_4uowM_human_Unk-n152'];
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45371
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+
ic.refpdbHash['6A15_A'] = ['CD19_6al5A_human_C2orV-n1'];
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45372
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+
ic.refpdbHash['2QKI_D'] = ['C3_2qkiD_human_n1'];
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+
ic.refpdbHash['1YJD_C'] = ['CD28_1yjdC_human_V'];
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let pdbAjaxArray = [];
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for(let k = 0, kl = ic.refpdbArray.length; k < kl; ++k) {
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@@ -45661,11 +45664,14 @@ class LineGraph {
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//if(!(bBstrand && bCstrand && bEstrand && bFstrand && bGstrand)) continue;
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if(!(bBstrand && bCstrand && bEstrand && bFstrand)) {
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45663
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if(!me.bNode) console.log("Some of the Ig strands B, C, E, F are missing in the domain " + domainid + "...");
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+
if(ic.domainid2refpdbname[domainid]) delete ic.domainid2refpdbname[domainid];
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continue;
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}
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}
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if(!bRound1) {
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45673
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+
console.log("domainid: " + domainid);
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45674
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+
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45675
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if(!domainid2score.hasOwnProperty(domainid) || queryData[0].score > domainid2score[domainid]) {
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domainid2score[domainid] = queryData[0].score;
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@@ -45697,11 +45703,14 @@ class LineGraph {
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for(let domainid in ic.domainid2refpdbname) {
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let pdbAjaxArray = [];
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let refpdbname = ic.domainid2refpdbname[domainid];
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45700
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-
let pdbid = domainid.substr(0, domainid.indexOf('_'));
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//let pdbid = domainid.substr(0, domainid.indexOf('_'));
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let chainid = domainid.substr(0, domainid.indexOf('-'));
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-
if(ic.refpdbHash.hasOwnProperty(pdbid)) {
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//if(ic.refpdbHash.hasOwnProperty(pdbid)) {
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45710
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if(ic.refpdbHash.hasOwnProperty(chainid)) {
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// use itself as the ref structure
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-
refpdbname = pdbid;
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//refpdbname = pdbid;
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refpdbname = chainid;
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if(!me.bNode) console.log("Adjusted refpdbname for domainid " + domainid + ": " + refpdbname);
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}
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@@ -45743,11 +45752,11 @@ class LineGraph {
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dataArray3 = await allPromise;
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await thisClass.parseAlignData(dataArray3, domainidpairArray3);
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45746
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-
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45755
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+
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45747
45756
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// end of round 2
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return;
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45749
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}
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-
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+
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// combine domainid into chainid
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let processedChainid = {};
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for(let domainid in ic.domainid2refpdbname) {
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@@ -45854,17 +45863,18 @@ class LineGraph {
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45854
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// A-: 10xx
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45856
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// A: 11xx
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45866
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// A+ continue A
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// A': 12xx
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45858
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-
// A+: 13xx
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// B: 21xx
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// C: 32xx
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// C': 42xx
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// C'': 51xx, 52xx
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45863
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// D: 61xx
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// E: 71xx
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45874
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+
// E+: continue E
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// F: 82xx
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45876
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// G: 91xx, 92xx
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45867
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-
// G+:
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+
// G+: continue G
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// if(refnum < 100) return " " + oriRefnum;
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// else if(refnum >= 100 && refnum < 1000) {
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@@ -45874,11 +45884,10 @@ class LineGraph {
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if(refnum < 900) return undefined;
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else if(refnum >= 900 && refnum < 1000) return " " + oriRefnum;
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else if(refnum >= 1000 && refnum < 1100) return "A-" + oriRefnum;
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-
else if(refnum >= 1100 && refnum < 1200) return "A" + oriRefnum;
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+
else if(refnum >= 1100 && refnum < 1200) return "A" + oriRefnum; // could be A+
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45888
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else if(refnum >= 1200 && refnum < 1300) return "A'" + oriRefnum;
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45879
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-
//else if(refnum >= 1300 && refnum < 1400) return "A
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-
else if(refnum >= 1300 && refnum <
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45881
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-
else if(refnum >= 1400 && refnum < 2000) {
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45889
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+
//else if(refnum >= 1300 && refnum < 1400) return "A+" + oriRefnum;
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45890
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+
else if(refnum >= 1300 && refnum < 2000) {
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45882
45891
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if(prevStrand && prevStrand.substr(0, 1) == 'A') {
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|
45883
45892
|
return prevStrand + oriRefnum;
|
|
45884
45893
|
}
|
|
@@ -45891,12 +45900,11 @@ class LineGraph {
|
|
|
45891
45900
|
else if(refnum >= 4000 && refnum < 5000) return "C'" + oriRefnum;
|
|
45892
45901
|
else if(refnum >= 5000 && refnum < 6000) return "C''" + oriRefnum;
|
|
45893
45902
|
else if(refnum >= 6000 && refnum < 7000) return "D" + oriRefnum;
|
|
45894
|
-
else if(refnum >= 7000 && refnum < 8000) return "E" + oriRefnum;
|
|
45903
|
+
else if(refnum >= 7000 && refnum < 8000) return "E" + oriRefnum; // could be E+
|
|
45895
45904
|
else if(refnum >= 8000 && refnum < 9000) return "F" + oriRefnum;
|
|
45896
|
-
else if(refnum >= 9000 && refnum <
|
|
45897
|
-
//else if(refnum >= 9400 && refnum < 9500) return "G
|
|
45898
|
-
else if(refnum >=
|
|
45899
|
-
else if(refnum >= 9500) return "G" + oriRefnum;
|
|
45905
|
+
else if(refnum >= 9000 && refnum < 9300) return "G" + oriRefnum; // could be G+
|
|
45906
|
+
//else if(refnum >= 9400 && refnum < 9500) return "G+" + oriRefnum;
|
|
45907
|
+
else if(refnum >= 9300) return "G" + oriRefnum;
|
|
45900
45908
|
}
|
|
45901
45909
|
|
|
45902
45910
|
async parseCustomRefFile(data) { let ic = this.icn3d; ic.icn3dui;
|
|
@@ -49810,7 +49818,12 @@ class ChainalignParser {
|
|
|
49810
49818
|
targetAjax = me.getAjaxPromise(url_t, 'text');
|
|
49811
49819
|
}
|
|
49812
49820
|
else {
|
|
49813
|
-
|
|
49821
|
+
let structureTmp = structure;
|
|
49822
|
+
if(structure.length == 5) {
|
|
49823
|
+
structureTmp = structure.substr(0,4);
|
|
49824
|
+
}
|
|
49825
|
+
|
|
49826
|
+
url_t = me.htmlCls.baseUrl + "mmdb/mmdb_strview.cgi?v=2&program=icn3d&b=1&s=1&ft=1&bu=" + me.cfg.bu + "&uid=" + structureTmp;
|
|
49814
49827
|
if(me.cfg.inpara !== undefined) url_t += me.cfg.inpara;
|
|
49815
49828
|
|
|
49816
49829
|
targetAjax = me.getAjaxPromise(url_t, 'jsonp');
|
|
@@ -49887,7 +49900,8 @@ class ChainalignParser {
|
|
|
49887
49900
|
}
|
|
49888
49901
|
else {
|
|
49889
49902
|
let bNoSeqalign = true;
|
|
49890
|
-
|
|
49903
|
+
let pdbid = structArray[i];
|
|
49904
|
+
hAtomsTmp = await ic.mmdbParserCls.parseMmdbData(queryDataArray[i], targetOrQuery, undefined, undefined, bLastQuery, bNoSeqalign, pdbid);
|
|
49891
49905
|
}
|
|
49892
49906
|
|
|
49893
49907
|
hAtoms = me.hashUtilsCls.unionHash(hAtoms, hAtomsTmp);
|
|
@@ -50549,9 +50563,10 @@ class MmdbParser {
|
|
|
50549
50563
|
}
|
|
50550
50564
|
}
|
|
50551
50565
|
|
|
50552
|
-
async parseMmdbData(data, type, chainid, chainIndex, bLastQuery, bNoTransformNoSeqalign) { let ic = this.icn3d, me = ic.icn3dui;
|
|
50566
|
+
async parseMmdbData(data, type, chainid, chainIndex, bLastQuery, bNoTransformNoSeqalign, pdbidIn) { let ic = this.icn3d, me = ic.icn3dui;
|
|
50553
50567
|
let hAtoms;
|
|
50554
|
-
let pdbid =(data.pdbId !== undefined) ? data.pdbId : data.mmdbId;
|
|
50568
|
+
let pdbid = (data.pdbId !== undefined) ? data.pdbId : data.mmdbId;
|
|
50569
|
+
if(pdbidIn) pdbid = pdbidIn;
|
|
50555
50570
|
|
|
50556
50571
|
this.parseMmdbDataPart1(data, type);
|
|
50557
50572
|
|
|
@@ -64121,8 +64136,11 @@ class Delphi {
|
|
|
64121
64136
|
let salt = saltArray[1]; //parseFloat(saltArray[1]);
|
|
64122
64137
|
|
|
64123
64138
|
// The values should be string
|
|
64124
|
-
$("#" + ic.pre + "
|
|
64125
|
-
$("#" + ic.pre + "
|
|
64139
|
+
$("#" + ic.pre + "delphi1gsize").val(gsize);
|
|
64140
|
+
$("#" + ic.pre + "delphi1salt").val(salt);
|
|
64141
|
+
|
|
64142
|
+
$("#" + ic.pre + "delphi2gsize").val(gsize);
|
|
64143
|
+
$("#" + ic.pre + "delphi2salt").val(salt);
|
|
64126
64144
|
|
|
64127
64145
|
if(paraArray.length == 7) {
|
|
64128
64146
|
let surfaceArray = paraArray[4].split(" ");
|
|
@@ -64147,11 +64165,11 @@ class Delphi {
|
|
|
64147
64165
|
}
|
|
64148
64166
|
|
|
64149
64167
|
async loadDelphiFile(type) { let ic = this.icn3d, me = ic.icn3dui;
|
|
64150
|
-
let gsize = $("#" + ic.pre + "
|
|
64151
|
-
let salt = $("#" + ic.pre + "
|
|
64152
|
-
let contour =(type == 'delphi2') ? $("#" + ic.pre + "delphicontour2").val() : $("#" + ic.pre + "delphicontour").val();
|
|
64168
|
+
let gsize = (type == 'delphi2') ? $("#" + ic.pre + "delphi2gsize").val() : $("#" + ic.pre + "delphi1gsize").val();
|
|
64169
|
+
let salt = (type == 'delphi2') ? $("#" + ic.pre + "delphi2salt").val() : $("#" + ic.pre + "delphi1gsize").val();
|
|
64170
|
+
let contour = (type == 'delphi2') ? $("#" + ic.pre + "delphicontour2").val() : $("#" + ic.pre + "delphicontour").val();
|
|
64153
64171
|
|
|
64154
|
-
let bSurface =(type == 'delphi2') ? true: false;
|
|
64172
|
+
let bSurface = (type == 'delphi2') ? true: false;
|
|
64155
64173
|
|
|
64156
64174
|
await this.CalcPhi(gsize, salt, contour, bSurface);
|
|
64157
64175
|
|
|
@@ -67879,7 +67897,7 @@ class ResizeCanvas {
|
|
|
67879
67897
|
|
|
67880
67898
|
ic.applyCenterCls.setWidthHeight(width, heightTmp);
|
|
67881
67899
|
|
|
67882
|
-
if(bDraw === undefined || bDraw) {
|
|
67900
|
+
if(ic.structures && Object.keys(ic.structures).length > 0 && (bDraw === undefined || bDraw)) {
|
|
67883
67901
|
ic.drawCls.draw();
|
|
67884
67902
|
}
|
|
67885
67903
|
}
|
|
@@ -72757,17 +72775,17 @@ iCn3DUI.prototype.show3DStructure = async function(pdbStr) { let me = this;
|
|
|
72757
72775
|
chainidArray.push(domainidArray[i]);
|
|
72758
72776
|
}
|
|
72759
72777
|
}
|
|
72760
|
-
|
|
72761
|
-
let mmdbafid = '';
|
|
72762
|
-
for(let i = 0, il = chainidArray.length; i < il; ++i) {
|
|
72763
|
-
if(i > 0) mmdbafid += ',';
|
|
72764
|
-
mmdbafid += chainidArray[i].substr(0, chainidArray[i].indexOf('_'));
|
|
72765
|
-
}
|
|
72766
72778
|
|
|
72767
72779
|
// realign
|
|
72768
72780
|
ic.chainidArray = [chain_t].concat(chainidArray);
|
|
72769
72781
|
ic.chainidArray = ic.chainalignParserCls.addPostfixForChainids(ic.chainidArray);
|
|
72770
72782
|
|
|
72783
|
+
let mmdbafid = '';
|
|
72784
|
+
for(let i = 0, il = ic.chainidArray.length; i < il; ++i) {
|
|
72785
|
+
if(i > 0) mmdbafid += ',';
|
|
72786
|
+
mmdbafid += ic.chainidArray[i].substr(0, ic.chainidArray[i].indexOf('_'));
|
|
72787
|
+
}
|
|
72788
|
+
|
|
72771
72789
|
me.htmlCls.clickMenuCls.setLogCmd('resdef ' + me.cfg.resdef, true);
|
|
72772
72790
|
|
|
72773
72791
|
ic.loadCmd = 'vast_search_chainid ' + ic.chainidArray;
|