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.module.js
CHANGED
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@@ -9428,8 +9428,8 @@ class SetMenu {
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9428
9428
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//html += this.getMenuText('mn1_fold', 'AlphaFold/ESM', undefined, undefined, 1);
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9429
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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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@@ -16122,7 +16122,7 @@ 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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@@ -16187,7 +16187,7 @@ 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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16190
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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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@@ -46204,7 +46204,7 @@ class LineGraph {
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let thisClass = this;
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// round 1, 16 templates
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46207
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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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@@ -46223,52 +46223,55 @@ 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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46231
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ic.refpdbHash['5ESV_D'] = ['FAB-LIGHT_5esv_V-n1', 'FAB-LIGHT_5esv_C1-n2'];
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46232
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+
ic.refpdbHash['8GUY_E'] = ['InsulinR_8guyE_human_FN3-n1', 'InsulinR_8guyE_human_FN3-n2'];
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46233
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+
ic.refpdbHash['6JXR_m'] = ['TCRa_6jxrm_human_V-n1', 'TCRa_6jxrm_human_C1-n2'];
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46234
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ic.refpdbHash['1HNF_A'] = ['CD2_1hnfA_human_V-n1', 'CD2_1hnfA_human_C2-n2'];
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46235
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ic.refpdbHash['7TZG_D'] = ['LAG3_7tzgD_human_V-n1', 'LAG3_7tzgD_human_C2-n2'];
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46236
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+
ic.refpdbHash['6PY8_C'] = ['RBPJ_6py8C_human_Unk-n1', 'RBPJ_6py8C_human_Unk-n2'];
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46237
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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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46240
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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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46242
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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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46244
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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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46246
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ic.refpdbHash['1O75_A'] = ['TP47_1o75A_bacteria'];
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46247
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ic.refpdbHash['7PHR_H'] = ['MHCIa_7phrH_human_C1'];
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46248
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ic.refpdbHash['2IIJ_A'] = ['ASF1A_2iijA_human'];
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46249
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ic.refpdbHash['4Z18_B'] = ['PDL1_4z18B_human_V-n1'];
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46250
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+
ic.refpdbHash['1T6V_N'] = ['VNAR_1t6vN_shark_V'];
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46251
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ic.refpdbHash['2O6C_A'] = ['TP34_2o6cA_bacteria'];
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46252
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+
ic.refpdbHash['3KYS_C'] = ['TEAD1_3kysC_human'];
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46253
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ic.refpdbHash['7PHR_L'] = ['B2Microglobulin_7phrL_human_C1'];
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46254
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+
ic.refpdbHash['2AW2_A'] = ['BTLA_2aw2A_human_Iset'];
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46255
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+
ic.refpdbHash['1HL5_C'] = ['CuZnSuperoxideDismutase_1hl5C_human'];
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46256
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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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46259
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+
ic.refpdbHash['Q7Z7D3_A'] = ['VTCN1_Q7Z7D3_human_V-n2'];
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46260
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+
ic.refpdbHash['4ZQK_B'] = ['PD1_4zqkB_human_V'];
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46261
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+
ic.refpdbHash['2DM3_A'] = ['Palladin_2dm3A_human_Iset-n1'];
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46262
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+
ic.refpdbHash['2ITE_A'] = ['IsdA_2iteA_bacteria'];
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46263
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+
ic.refpdbHash['1XAK_A'] = ['ORF7a_1xakA_virus'];
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46264
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+
ic.refpdbHash['4ZT1_A'] = ['ECadherin_4zt1A_human_n2'];
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46265
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+
ic.refpdbHash['1LMI_A'] = ['MPT63_1lmiA_bacteria'];
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46266
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+
ic.refpdbHash['1CD8_A'] = ['CD8a_1cd8A_human_V'];
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46267
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+
ic.refpdbHash['3S97_C'] = ['Contactin1_3s97C_human_C2-n2'];
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46268
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+
ic.refpdbHash['1AXI_B'] = ['GHR_1axiB_human_FN3-n1'];
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46269
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+
ic.refpdbHash['6X4G_A'] = ['ICOS_6x4gA_human_V'];
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46270
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+
ic.refpdbHash['2EE2_A'] = ['Contactin1_2ee2A_human_FN3-n9'];
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46271
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+
ic.refpdbHash['4UOW_M'] = ['Titin_4uowM_human_Unk-n152'];
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46272
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+
ic.refpdbHash['6A15_A'] = ['CD19_6al5A_human_C2orV-n1'];
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46273
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+
ic.refpdbHash['2QKI_D'] = ['C3_2qkiD_human_n1'];
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46274
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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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@@ -46562,11 +46565,14 @@ class LineGraph {
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46562
46565
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//if(!(bBstrand && bCstrand && bEstrand && bFstrand && bGstrand)) continue;
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46563
46566
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if(!(bBstrand && bCstrand && bEstrand && bFstrand)) {
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46564
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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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46568
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+
if(ic.domainid2refpdbname[domainid]) delete ic.domainid2refpdbname[domainid];
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46565
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continue;
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46566
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}
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46567
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}
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if(!bRound1) {
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46574
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+
console.log("domainid: " + domainid);
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46575
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+
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46570
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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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@@ -46598,11 +46604,14 @@ class LineGraph {
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46598
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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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46601
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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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46611
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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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@@ -46644,11 +46653,11 @@ class LineGraph {
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dataArray3 = await allPromise;
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await thisClass.parseAlignData(dataArray3, domainidpairArray3);
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-
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+
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46648
46657
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// end of round 2
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46658
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return;
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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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@@ -46755,17 +46764,18 @@ class LineGraph {
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// A-: 10xx
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// A: 11xx
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// A+ continue A
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// A': 12xx
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46759
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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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// D: 61xx
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// E: 71xx
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+
// E+: continue E
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// F: 82xx
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46767
46777
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// G: 91xx, 92xx
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46768
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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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@@ -46775,11 +46785,10 @@ 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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46779
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else if(refnum >= 1200 && refnum < 1300) return "A'" + oriRefnum;
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46780
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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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-
else if(refnum >= 1400 && refnum < 2000) {
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+
//else if(refnum >= 1300 && refnum < 1400) return "A+" + oriRefnum;
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46791
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+
else if(refnum >= 1300 && refnum < 2000) {
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46783
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if(prevStrand && prevStrand.substr(0, 1) == 'A') {
|
|
46784
46793
|
return prevStrand + oriRefnum;
|
|
46785
46794
|
}
|
|
@@ -46792,12 +46801,11 @@ class LineGraph {
|
|
|
46792
46801
|
else if(refnum >= 4000 && refnum < 5000) return "C'" + oriRefnum;
|
|
46793
46802
|
else if(refnum >= 5000 && refnum < 6000) return "C''" + oriRefnum;
|
|
46794
46803
|
else if(refnum >= 6000 && refnum < 7000) return "D" + oriRefnum;
|
|
46795
|
-
else if(refnum >= 7000 && refnum < 8000) return "E" + oriRefnum;
|
|
46804
|
+
else if(refnum >= 7000 && refnum < 8000) return "E" + oriRefnum; // could be E+
|
|
46796
46805
|
else if(refnum >= 8000 && refnum < 9000) return "F" + oriRefnum;
|
|
46797
|
-
else if(refnum >= 9000 && refnum <
|
|
46798
|
-
//else if(refnum >= 9400 && refnum < 9500) return "G
|
|
46799
|
-
else if(refnum >=
|
|
46800
|
-
else if(refnum >= 9500) return "G" + oriRefnum;
|
|
46806
|
+
else if(refnum >= 9000 && refnum < 9300) return "G" + oriRefnum; // could be G+
|
|
46807
|
+
//else if(refnum >= 9400 && refnum < 9500) return "G+" + oriRefnum;
|
|
46808
|
+
else if(refnum >= 9300) return "G" + oriRefnum;
|
|
46801
46809
|
}
|
|
46802
46810
|
|
|
46803
46811
|
async parseCustomRefFile(data) { let ic = this.icn3d; ic.icn3dui;
|
|
@@ -50711,7 +50719,12 @@ class ChainalignParser {
|
|
|
50711
50719
|
targetAjax = me.getAjaxPromise(url_t, 'text');
|
|
50712
50720
|
}
|
|
50713
50721
|
else {
|
|
50714
|
-
|
|
50722
|
+
let structureTmp = structure;
|
|
50723
|
+
if(structure.length == 5) {
|
|
50724
|
+
structureTmp = structure.substr(0,4);
|
|
50725
|
+
}
|
|
50726
|
+
|
|
50727
|
+
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;
|
|
50715
50728
|
if(me.cfg.inpara !== undefined) url_t += me.cfg.inpara;
|
|
50716
50729
|
|
|
50717
50730
|
targetAjax = me.getAjaxPromise(url_t, 'jsonp');
|
|
@@ -50788,7 +50801,8 @@ class ChainalignParser {
|
|
|
50788
50801
|
}
|
|
50789
50802
|
else {
|
|
50790
50803
|
let bNoSeqalign = true;
|
|
50791
|
-
|
|
50804
|
+
let pdbid = structArray[i];
|
|
50805
|
+
hAtomsTmp = await ic.mmdbParserCls.parseMmdbData(queryDataArray[i], targetOrQuery, undefined, undefined, bLastQuery, bNoSeqalign, pdbid);
|
|
50792
50806
|
}
|
|
50793
50807
|
|
|
50794
50808
|
hAtoms = me.hashUtilsCls.unionHash(hAtoms, hAtomsTmp);
|
|
@@ -51450,9 +51464,10 @@ class MmdbParser {
|
|
|
51450
51464
|
}
|
|
51451
51465
|
}
|
|
51452
51466
|
|
|
51453
|
-
async parseMmdbData(data, type, chainid, chainIndex, bLastQuery, bNoTransformNoSeqalign) { let ic = this.icn3d, me = ic.icn3dui;
|
|
51467
|
+
async parseMmdbData(data, type, chainid, chainIndex, bLastQuery, bNoTransformNoSeqalign, pdbidIn) { let ic = this.icn3d, me = ic.icn3dui;
|
|
51454
51468
|
let hAtoms;
|
|
51455
|
-
let pdbid =(data.pdbId !== undefined) ? data.pdbId : data.mmdbId;
|
|
51469
|
+
let pdbid = (data.pdbId !== undefined) ? data.pdbId : data.mmdbId;
|
|
51470
|
+
if(pdbidIn) pdbid = pdbidIn;
|
|
51456
51471
|
|
|
51457
51472
|
this.parseMmdbDataPart1(data, type);
|
|
51458
51473
|
|
|
@@ -65022,8 +65037,11 @@ class Delphi {
|
|
|
65022
65037
|
let salt = saltArray[1]; //parseFloat(saltArray[1]);
|
|
65023
65038
|
|
|
65024
65039
|
// The values should be string
|
|
65025
|
-
$("#" + ic.pre + "
|
|
65026
|
-
$("#" + ic.pre + "
|
|
65040
|
+
$("#" + ic.pre + "delphi1gsize").val(gsize);
|
|
65041
|
+
$("#" + ic.pre + "delphi1salt").val(salt);
|
|
65042
|
+
|
|
65043
|
+
$("#" + ic.pre + "delphi2gsize").val(gsize);
|
|
65044
|
+
$("#" + ic.pre + "delphi2salt").val(salt);
|
|
65027
65045
|
|
|
65028
65046
|
if(paraArray.length == 7) {
|
|
65029
65047
|
let surfaceArray = paraArray[4].split(" ");
|
|
@@ -65048,11 +65066,11 @@ class Delphi {
|
|
|
65048
65066
|
}
|
|
65049
65067
|
|
|
65050
65068
|
async loadDelphiFile(type) { let ic = this.icn3d, me = ic.icn3dui;
|
|
65051
|
-
let gsize = $("#" + ic.pre + "
|
|
65052
|
-
let salt = $("#" + ic.pre + "
|
|
65053
|
-
let contour =(type == 'delphi2') ? $("#" + ic.pre + "delphicontour2").val() : $("#" + ic.pre + "delphicontour").val();
|
|
65069
|
+
let gsize = (type == 'delphi2') ? $("#" + ic.pre + "delphi2gsize").val() : $("#" + ic.pre + "delphi1gsize").val();
|
|
65070
|
+
let salt = (type == 'delphi2') ? $("#" + ic.pre + "delphi2salt").val() : $("#" + ic.pre + "delphi1gsize").val();
|
|
65071
|
+
let contour = (type == 'delphi2') ? $("#" + ic.pre + "delphicontour2").val() : $("#" + ic.pre + "delphicontour").val();
|
|
65054
65072
|
|
|
65055
|
-
let bSurface =(type == 'delphi2') ? true: false;
|
|
65073
|
+
let bSurface = (type == 'delphi2') ? true: false;
|
|
65056
65074
|
|
|
65057
65075
|
await this.CalcPhi(gsize, salt, contour, bSurface);
|
|
65058
65076
|
|
|
@@ -68780,7 +68798,7 @@ class ResizeCanvas {
|
|
|
68780
68798
|
|
|
68781
68799
|
ic.applyCenterCls.setWidthHeight(width, heightTmp);
|
|
68782
68800
|
|
|
68783
|
-
if(bDraw === undefined || bDraw) {
|
|
68801
|
+
if(ic.structures && Object.keys(ic.structures).length > 0 && (bDraw === undefined || bDraw)) {
|
|
68784
68802
|
ic.drawCls.draw();
|
|
68785
68803
|
}
|
|
68786
68804
|
}
|
|
@@ -73658,17 +73676,17 @@ iCn3DUI.prototype.show3DStructure = async function(pdbStr) { let me = this;
|
|
|
73658
73676
|
chainidArray.push(domainidArray[i]);
|
|
73659
73677
|
}
|
|
73660
73678
|
}
|
|
73661
|
-
|
|
73662
|
-
let mmdbafid = '';
|
|
73663
|
-
for(let i = 0, il = chainidArray.length; i < il; ++i) {
|
|
73664
|
-
if(i > 0) mmdbafid += ',';
|
|
73665
|
-
mmdbafid += chainidArray[i].substr(0, chainidArray[i].indexOf('_'));
|
|
73666
|
-
}
|
|
73667
73679
|
|
|
73668
73680
|
// realign
|
|
73669
73681
|
ic.chainidArray = [chain_t].concat(chainidArray);
|
|
73670
73682
|
ic.chainidArray = ic.chainalignParserCls.addPostfixForChainids(ic.chainidArray);
|
|
73671
73683
|
|
|
73684
|
+
let mmdbafid = '';
|
|
73685
|
+
for(let i = 0, il = ic.chainidArray.length; i < il; ++i) {
|
|
73686
|
+
if(i > 0) mmdbafid += ',';
|
|
73687
|
+
mmdbafid += ic.chainidArray[i].substr(0, ic.chainidArray[i].indexOf('_'));
|
|
73688
|
+
}
|
|
73689
|
+
|
|
73672
73690
|
me.htmlCls.clickMenuCls.setLogCmd('resdef ' + me.cfg.resdef, true);
|
|
73673
73691
|
|
|
73674
73692
|
ic.loadCmd = 'vast_search_chainid ' + ic.chainidArray;
|