Project ID: plumID:19.036
Source: plumed.dat
Originally used with PLUMED version: 2.2
Stable: raw zipped stdout - stderr
Master: raw zipped stdout - stderr


WHOLEMOLECULES ENTITY0=9,20,37,53,67,77,96,110,129,146,156,175,196,207,226,242,253,269,285,292,311,331,338,352,372,391,407,424,445,461,480,496,520,541,555,577,594,616,630,640,654,668,687,708,727,747,761,780,790,809,819,831,841,860,870,884,895,909,930,942,962,979,990,1006,1020,1041,1060,1077,1084,1098,1124,1136,1156,1163,1177,1196,1215,1225,1247,1266,1282,1301,1312,1331,1343,1364,1385,1399,1416,1436,1450,1461,1480,1500,1514,1533,1544,1558,1575,1586,1602,1614,1638,1659,1678,1688,1704,1715,1734,1746,1762,1784,1794,1813,1825,1845,1869,1885,1897,1921,1935,1945,1967,1986,2002,2016,2032,2043,2057,2081,2100,2119,2130,2141,2151,2170,2177,2198,2210,2226,2243,2263,2280,2290,2304,2318,2340,2361,2385,2402,2409,2420,2439,2451,2461,2475,2494,2508,2528,2539,2558,2570,2584,2608,2629,2653,2668,2682,2701,2720,2742,2761,2772,2788,2808,2827,2847,2857,2877,2896,2915,2927,2943,2962,2981,3000,3014,3030,3041,3062,3069,3088,3105,3124,3143,3167,3186,3208,3219,3235,3259,3276,3295,3306,3313,3324,3346,3361,3383,3395,3419,3433,3452,3476,3500,3519,3533,3557,3574,3590,3609,3625,3641,3657,3667,3683,3703,3722,3738,3749,3773,3789,3801,3820,3837,3856,3877,3893,3912,3931,3953,3963,3982,4001,4015,4036,4048,4063,4077,4091,4111,4128,4142,4158,4169,4193,4210,4230,4241,4260,4270,4289,4296,4317,4331,4345,4356,4367,4386,4402,4414,4430,4449,4470,4480,4500,4519,4531,4546,4560,4580,4602,4626,4637,4657,4681,4696,4716,4727

# define sidechain center of mass
com275: COM ATOMS=3435,3438,3440,3444
com278: COM ATOMS=3502,3504,3508,3511
com279: COM ATOMS=3521,3523,3525
com282: COM ATOMS=3576,3578,3582
com283: COM ATOMS=3592,3595,3597,3601
com286: COM ATOMS=3643,3645,3649
com336: COM ATOMS=4451,4454,4455,4457,4459,4460,4462,4464
com337: COM ATOMS=4472
com338: COM ATOMS=4482,4485,4486,4488,4490,4492,4494
com340: COM ATOMS=4521,4524,4525,4526
com342: COM ATOMS=4548,4551,4552,4553
com343: COM ATOMS=4562,4565,4566,4568,4570,4572,4574
com346: COM ATOMS=4628,4631
com168: COM ATOMS=1680
com103: COM ATOMS=642,644,646
com259: COM ATOMS=3169,3172,3174,3178
com165: COM ATOMS=1616,1619,1622,1625,1627,1628,1631
com256: COM ATOMS=3107,3109,3113,3116
com161: COM ATOMS=1560,1563,1566,1567
com252: COM ATOMS=3043,3046,3047,3049,3051,3052,3054,3056
com158: COM ATOMS=1516,1519,1521,1525
com89: COM ATOMS=393,395,399
com107: COM ATOMS=710,712,716,719
com88: COM ATOMS=374,377,379,383
com281: COM ATOMS=3559,3562,3565,3566
com98: COM ATOMS=557,560,563,566,569
com99: COM ATOMS=579,582,585,586
com97: COM ATOMS=543,545,547

## define contact maps 
CONTACTMAP ...
ATOMS1=com168,com275 REFERENCE1=0.249857 SWITCH1={RATIONAL R_0=0.65 MM=10}
ATOMS2=com103,com278 REFERENCE2=0.061711 SWITCH2={RATIONAL R_0=0.65 MM=10}
ATOMS3=com165,com279 REFERENCE3=0.09418 SWITCH3={RATIONAL R_0=0.65 MM=10}
ATOMS4=com256,com279 REFERENCE4=0.913337 SWITCH4={RATIONAL R_0=0.65 MM=10}
ATOMS5=com161,com282 REFERENCE5=0.103865 SWITCH5={RATIONAL R_0=0.65 MM=10}
ATOMS6=com256,com282 REFERENCE6=0.807876 SWITCH6={RATIONAL R_0=0.65 MM=10}
ATOMS7=com252,com283 REFERENCE7=0.266732 SWITCH7={RATIONAL R_0=0.65 MM=10}
ATOMS8=com158,com286 REFERENCE8=0.192009 SWITCH8={RATIONAL R_0=0.65 MM=10}
ATOMS9=com89,com336 REFERENCE9=0.156299 SWITCH9={RATIONAL R_0=0.65 MM=10}
ATOMS10=com158,com336 REFERENCE10=0.670815 SWITCH10={RATIONAL R_0=0.65 MM=10}
ATOMS11=com89,com337 REFERENCE11=0.980946 SWITCH11={RATIONAL R_0=0.65 MM=10}
ATOMS12=com107,com337 REFERENCE12=0.868537 SWITCH12={RATIONAL R_0=0.65 MM=10}
ATOMS13=com88,com338 REFERENCE13=0.672935 SWITCH13={RATIONAL R_0=0.65 MM=10}
ATOMS14=com89,com338 REFERENCE14=0.819709 SWITCH14={RATIONAL R_0=0.65 MM=10}
ATOMS15=com281,com340 REFERENCE15=0.066932 SWITCH15={RATIONAL R_0=0.65 MM=10}
ATOMS16=826,1392 REFERENCE16=0.049462 SWITCH16={RATIONAL R_0=0.45 MM=10}
ATOMS17=1328,1392 REFERENCE17=0.933018 SWITCH17={RATIONAL R_0=0.45 MM=10}
ATOMS18=825,1455 REFERENCE18=0.249603 SWITCH18={RATIONAL R_0=0.45 MM=10}
ATOMS19=1392,1455 REFERENCE19=0.143456 SWITCH19={RATIONAL R_0=0.45 MM=10}
ATOMS20=644,1628 REFERENCE20=0.091051 SWITCH20={RATIONAL R_0=0.45 MM=10}
ATOMS21=753,2065 REFERENCE21=0.056638 SWITCH21={RATIONAL R_0=0.45 MM=10}
ATOMS22=1628,3052 REFERENCE22=0.915274 SWITCH22={RATIONAL R_0=0.45 MM=10}
ATOMS23=3380,3431 REFERENCE23=0.908882 SWITCH23={RATIONAL R_0=0.45 MM=10}
ATOMS24=1625,3523 REFERENCE24=0.02255 SWITCH24={RATIONAL R_0=0.45 MM=10}
ATOMS25=186,4198 REFERENCE25=0.860216 SWITCH25={RATIONAL R_0=0.45 MM=10}
ATOMS26=1031,4198 REFERENCE26=0.255458 SWITCH26={RATIONAL R_0=0.45 MM=10}
ATOMS27=4393,4460 REFERENCE27=0.246709 SWITCH27={RATIONAL R_0=0.45 MM=10}
ATOMS28=4411,4478 REFERENCE28=0.948101 SWITCH28={RATIONAL R_0=0.45 MM=10}
LABEL=c1
CMDIST
... CONTACTMAP

CONTACTMAP ...
ATOMS1=com168,com275 REFERENCE1=0.038146 SWITCH1={RATIONAL R_0=0.65 MM=10}
ATOMS2=com103,com278 REFERENCE2=0.034676 SWITCH2={RATIONAL R_0=0.65 MM=10}
ATOMS3=com165,com279 REFERENCE3=0.057035 SWITCH3={RATIONAL R_0=0.65 MM=10}
ATOMS4=com256,com279 REFERENCE4=0.787934 SWITCH4={RATIONAL R_0=0.65 MM=10}
ATOMS5=com161,com282 REFERENCE5=0.0599 SWITCH5={RATIONAL R_0=0.65 MM=10}
ATOMS6=com256,com282 REFERENCE6=0.799266 SWITCH6={RATIONAL R_0=0.65 MM=10}
ATOMS7=com252,com283 REFERENCE7=0.106634 SWITCH7={RATIONAL R_0=0.65 MM=10}
ATOMS8=com158,com286 REFERENCE8=0.182876 SWITCH8={RATIONAL R_0=0.65 MM=10}
ATOMS9=com89,com336 REFERENCE9=0.142227 SWITCH9={RATIONAL R_0=0.65 MM=10}
ATOMS10=com158,com336 REFERENCE10=0.803214 SWITCH10={RATIONAL R_0=0.65 MM=10}
ATOMS11=com89,com337 REFERENCE11=0.956525 SWITCH11={RATIONAL R_0=0.65 MM=10}
ATOMS12=com107,com337 REFERENCE12=0.804572 SWITCH12={RATIONAL R_0=0.65 MM=10}
ATOMS13=com88,com338 REFERENCE13=0.039985 SWITCH13={RATIONAL R_0=0.65 MM=10}
ATOMS14=com89,com338 REFERENCE14=0.115525 SWITCH14={RATIONAL R_0=0.65 MM=10}
ATOMS15=com281,com340 REFERENCE15=0.091841 SWITCH15={RATIONAL R_0=0.65 MM=10}
ATOMS16=826,1392 REFERENCE16=0.126271 SWITCH16={RATIONAL R_0=0.45 MM=10}
ATOMS17=1328,1392 REFERENCE17=0.899862 SWITCH17={RATIONAL R_0=0.45 MM=10}
ATOMS18=825,1455 REFERENCE18=0.510023 SWITCH18={RATIONAL R_0=0.45 MM=10}
ATOMS19=1392,1455 REFERENCE19=0.056161 SWITCH19={RATIONAL R_0=0.45 MM=10}
ATOMS20=644,1628 REFERENCE20=0.093013 SWITCH20={RATIONAL R_0=0.45 MM=10}
ATOMS21=753,2065 REFERENCE21=0.050191 SWITCH21={RATIONAL R_0=0.45 MM=10}
ATOMS22=1628,3052 REFERENCE22=0.365286 SWITCH22={RATIONAL R_0=0.45 MM=10}
ATOMS23=3380,3431 REFERENCE23=0.940251 SWITCH23={RATIONAL R_0=0.45 MM=10}
ATOMS24=1625,3523 REFERENCE24=0.013979 SWITCH24={RATIONAL R_0=0.45 MM=10}
ATOMS25=186,4198 REFERENCE25=0.954454 SWITCH25={RATIONAL R_0=0.45 MM=10}
ATOMS26=1031,4198 REFERENCE26=0.322778 SWITCH26={RATIONAL R_0=0.45 MM=10}
ATOMS27=4393,4460 REFERENCE27=0.245941 SWITCH27={RATIONAL R_0=0.45 MM=10}
ATOMS28=4411,4478 REFERENCE28=0.861337 SWITCH28={RATIONAL R_0=0.45 MM=10}
LABEL=c2
CMDIST
... CONTACTMAP

CONTACTMAP ...
ATOMS1=com168,com275 REFERENCE1=0.184308 SWITCH1={RATIONAL R_0=0.65 MM=10}
ATOMS2=com103,com278 REFERENCE2=0.169323 SWITCH2={RATIONAL R_0=0.65 MM=10}
ATOMS3=com165,com279 REFERENCE3=0.147947 SWITCH3={RATIONAL R_0=0.65 MM=10}
ATOMS4=com256,com279 REFERENCE4=0.780345 SWITCH4={RATIONAL R_0=0.65 MM=10}
ATOMS5=com161,com282 REFERENCE5=0.15826 SWITCH5={RATIONAL R_0=0.65 MM=10}
ATOMS6=com256,com282 REFERENCE6=0.580143 SWITCH6={RATIONAL R_0=0.65 MM=10}
ATOMS7=com252,com283 REFERENCE7=0.243738 SWITCH7={RATIONAL R_0=0.65 MM=10}
ATOMS8=com158,com286 REFERENCE8=0.138726 SWITCH8={RATIONAL R_0=0.65 MM=10}
ATOMS9=com89,com336 REFERENCE9=0.24089 SWITCH9={RATIONAL R_0=0.65 MM=10}
ATOMS10=com158,com336 REFERENCE10=0.482493 SWITCH10={RATIONAL R_0=0.65 MM=10}
ATOMS11=com89,com337 REFERENCE11=0.653199 SWITCH11={RATIONAL R_0=0.65 MM=10}
ATOMS12=com107,com337 REFERENCE12=0.303673 SWITCH12={RATIONAL R_0=0.65 MM=10}
ATOMS13=com88,com338 REFERENCE13=0.029317 SWITCH13={RATIONAL R_0=0.65 MM=10}
ATOMS14=com89,com338 REFERENCE14=0.051622 SWITCH14={RATIONAL R_0=0.65 MM=10}
ATOMS15=com281,com340 REFERENCE15=0.361263 SWITCH15={RATIONAL R_0=0.65 MM=10}
ATOMS16=826,1392 REFERENCE16=0.053851 SWITCH16={RATIONAL R_0=0.45 MM=10}
ATOMS17=1328,1392 REFERENCE17=0.923406 SWITCH17={RATIONAL R_0=0.45 MM=10}
ATOMS18=825,1455 REFERENCE18=0.442498 SWITCH18={RATIONAL R_0=0.45 MM=10}
ATOMS19=1392,1455 REFERENCE19=0.181963 SWITCH19={RATIONAL R_0=0.45 MM=10}
ATOMS20=644,1628 REFERENCE20=0.07063 SWITCH20={RATIONAL R_0=0.45 MM=10}
ATOMS21=753,2065 REFERENCE21=0.03647 SWITCH21={RATIONAL R_0=0.45 MM=10}
ATOMS22=1628,3052 REFERENCE22=0.939419 SWITCH22={RATIONAL R_0=0.45 MM=10}
ATOMS23=3380,3431 REFERENCE23=0.948476 SWITCH23={RATIONAL R_0=0.45 MM=10}
ATOMS24=1625,3523 REFERENCE24=0.027995 SWITCH24={RATIONAL R_0=0.45 MM=10}
ATOMS25=186,4198 REFERENCE25=0.934265 SWITCH25={RATIONAL R_0=0.45 MM=10}
ATOMS26=1031,4198 REFERENCE26=0.356744 SWITCH26={RATIONAL R_0=0.45 MM=10}
ATOMS27=4393,4460 REFERENCE27=0.395709 SWITCH27={RATIONAL R_0=0.45 MM=10}
ATOMS28=4411,4478 REFERENCE28=0.437787 SWITCH28={RATIONAL R_0=0.45 MM=10}
LABEL=c3
CMDIST
... CONTACTMAP

CONTACTMAP ...
ATOMS1=com168,com275 REFERENCE1=0.236583 SWITCH1={RATIONAL R_0=0.65 MM=10}
ATOMS2=com103,com278 REFERENCE2=0.148989 SWITCH2={RATIONAL R_0=0.65 MM=10}
ATOMS3=com165,com279 REFERENCE3=0.201936 SWITCH3={RATIONAL R_0=0.65 MM=10}
ATOMS4=com256,com279 REFERENCE4=0.671497 SWITCH4={RATIONAL R_0=0.65 MM=10}
ATOMS5=com161,com282 REFERENCE5=0.278128 SWITCH5={RATIONAL R_0=0.65 MM=10}
ATOMS6=com256,com282 REFERENCE6=0.237123 SWITCH6={RATIONAL R_0=0.65 MM=10}
ATOMS7=com252,com283 REFERENCE7=0.418129 SWITCH7={RATIONAL R_0=0.65 MM=10}
ATOMS8=com158,com286 REFERENCE8=0.752275 SWITCH8={RATIONAL R_0=0.65 MM=10}
ATOMS9=com89,com336 REFERENCE9=0.655172 SWITCH9={RATIONAL R_0=0.65 MM=10}
ATOMS10=com158,com336 REFERENCE10=0.112907 SWITCH10={RATIONAL R_0=0.65 MM=10}
ATOMS11=com89,com337 REFERENCE11=0.38151 SWITCH11={RATIONAL R_0=0.65 MM=10}
ATOMS12=com107,com337 REFERENCE12=0.081027 SWITCH12={RATIONAL R_0=0.65 MM=10}
ATOMS13=com88,com338 REFERENCE13=0.056547 SWITCH13={RATIONAL R_0=0.65 MM=10}
ATOMS14=com89,com338 REFERENCE14=0.059857 SWITCH14={RATIONAL R_0=0.65 MM=10}
ATOMS15=com281,com340 REFERENCE15=0.870658 SWITCH15={RATIONAL R_0=0.65 MM=10}
ATOMS16=826,1392 REFERENCE16=0.119351 SWITCH16={RATIONAL R_0=0.45 MM=10}
ATOMS17=1328,1392 REFERENCE17=0.881695 SWITCH17={RATIONAL R_0=0.45 MM=10}
ATOMS18=825,1455 REFERENCE18=0.149385 SWITCH18={RATIONAL R_0=0.45 MM=10}
ATOMS19=1392,1455 REFERENCE19=0.122076 SWITCH19={RATIONAL R_0=0.45 MM=10}
ATOMS20=644,1628 REFERENCE20=0.025532 SWITCH20={RATIONAL R_0=0.45 MM=10}
ATOMS21=753,2065 REFERENCE21=0.038864 SWITCH21={RATIONAL R_0=0.45 MM=10}
ATOMS22=1628,3052 REFERENCE22=0.952423 SWITCH22={RATIONAL R_0=0.45 MM=10}
ATOMS23=3380,3431 REFERENCE23=0.892655 SWITCH23={RATIONAL R_0=0.45 MM=10}
ATOMS24=1625,3523 REFERENCE24=0.044675 SWITCH24={RATIONAL R_0=0.45 MM=10}
ATOMS25=186,4198 REFERENCE25=0.940302 SWITCH25={RATIONAL R_0=0.45 MM=10}
ATOMS26=1031,4198 REFERENCE26=0.33593 SWITCH26={RATIONAL R_0=0.45 MM=10}
ATOMS27=4393,4460 REFERENCE27=0.341799 SWITCH27={RATIONAL R_0=0.45 MM=10}
ATOMS28=4411,4478 REFERENCE28=0.466959 SWITCH28={RATIONAL R_0=0.45 MM=10}
LABEL=c4
CMDIST
... CONTACTMAP

CONTACTMAP ...
ATOMS1=com168,com275 REFERENCE1=0.048216 SWITCH1={RATIONAL R_0=0.65 MM=10}
ATOMS2=com103,com278 REFERENCE2=0.037817 SWITCH2={RATIONAL R_0=0.65 MM=10}
ATOMS3=com165,com279 REFERENCE3=0.087432 SWITCH3={RATIONAL R_0=0.65 MM=10}
ATOMS4=com256,com279 REFERENCE4=0.863689 SWITCH4={RATIONAL R_0=0.65 MM=10}
ATOMS5=com161,com282 REFERENCE5=0.223027 SWITCH5={RATIONAL R_0=0.65 MM=10}
ATOMS6=com256,com282 REFERENCE6=0.307027 SWITCH6={RATIONAL R_0=0.65 MM=10}
ATOMS7=com252,com283 REFERENCE7=0.643698 SWITCH7={RATIONAL R_0=0.65 MM=10}
ATOMS8=com158,com286 REFERENCE8=0.725015 SWITCH8={RATIONAL R_0=0.65 MM=10}
ATOMS9=com89,com336 REFERENCE9=0.801528 SWITCH9={RATIONAL R_0=0.65 MM=10}
ATOMS10=com158,com336 REFERENCE10=0.152721 SWITCH10={RATIONAL R_0=0.65 MM=10}
ATOMS11=com89,com337 REFERENCE11=0.463099 SWITCH11={RATIONAL R_0=0.65 MM=10}
ATOMS12=com107,com337 REFERENCE12=0.105594 SWITCH12={RATIONAL R_0=0.65 MM=10}
ATOMS13=com88,com338 REFERENCE13=0.11966 SWITCH13={RATIONAL R_0=0.65 MM=10}
ATOMS14=com89,com338 REFERENCE14=0.121688 SWITCH14={RATIONAL R_0=0.65 MM=10}
ATOMS15=com281,com340 REFERENCE15=0.573213 SWITCH15={RATIONAL R_0=0.65 MM=10}
ATOMS16=826,1392 REFERENCE16=0.091447 SWITCH16={RATIONAL R_0=0.45 MM=10}
ATOMS17=1328,1392 REFERENCE17=0.853899 SWITCH17={RATIONAL R_0=0.45 MM=10}
ATOMS18=825,1455 REFERENCE18=0.250448 SWITCH18={RATIONAL R_0=0.45 MM=10}
ATOMS19=1392,1455 REFERENCE19=0.096787 SWITCH19={RATIONAL R_0=0.45 MM=10}
ATOMS20=644,1628 REFERENCE20=0.049064 SWITCH20={RATIONAL R_0=0.45 MM=10}
ATOMS21=753,2065 REFERENCE21=0.078775 SWITCH21={RATIONAL R_0=0.45 MM=10}
ATOMS22=1628,3052 REFERENCE22=0.142918 SWITCH22={RATIONAL R_0=0.45 MM=10}
ATOMS23=3380,3431 REFERENCE23=0.902978 SWITCH23={RATIONAL R_0=0.45 MM=10}
ATOMS24=1625,3523 REFERENCE24=0.022543 SWITCH24={RATIONAL R_0=0.45 MM=10}
ATOMS25=186,4198 REFERENCE25=0.609483 SWITCH25={RATIONAL R_0=0.45 MM=10}
ATOMS26=1031,4198 REFERENCE26=0.758811 SWITCH26={RATIONAL R_0=0.45 MM=10}
ATOMS27=4393,4460 REFERENCE27=0.682149 SWITCH27={RATIONAL R_0=0.45 MM=10}
ATOMS28=4411,4478 REFERENCE28=0.486591 SWITCH28={RATIONAL R_0=0.45 MM=10}
LABEL=c5
CMDIST
... CONTACTMAP

CONTACTMAP ...
ATOMS1=com168,com275 REFERENCE1=0.387548 SWITCH1={RATIONAL R_0=0.65 MM=10}
ATOMS2=com103,com278 REFERENCE2=0.202362 SWITCH2={RATIONAL R_0=0.65 MM=10}
ATOMS3=com165,com279 REFERENCE3=0.644502 SWITCH3={RATIONAL R_0=0.65 MM=10}
ATOMS4=com256,com279 REFERENCE4=0.531403 SWITCH4={RATIONAL R_0=0.65 MM=10}
ATOMS5=com161,com282 REFERENCE5=0.733564 SWITCH5={RATIONAL R_0=0.65 MM=10}
ATOMS6=com256,com282 REFERENCE6=0.119282 SWITCH6={RATIONAL R_0=0.65 MM=10}
ATOMS7=com252,com283 REFERENCE7=0.874487 SWITCH7={RATIONAL R_0=0.65 MM=10}
ATOMS8=com158,com286 REFERENCE8=0.902964 SWITCH8={RATIONAL R_0=0.65 MM=10}
ATOMS9=com89,com336 REFERENCE9=0.787433 SWITCH9={RATIONAL R_0=0.65 MM=10}
ATOMS10=com158,com336 REFERENCE10=0.099733 SWITCH10={RATIONAL R_0=0.65 MM=10}
ATOMS11=com89,com337 REFERENCE11=0.586716 SWITCH11={RATIONAL R_0=0.65 MM=10}
ATOMS12=com107,com337 REFERENCE12=0.121648 SWITCH12={RATIONAL R_0=0.65 MM=10}
ATOMS13=com88,com338 REFERENCE13=0.113451 SWITCH13={RATIONAL R_0=0.65 MM=10}
ATOMS14=com89,com338 REFERENCE14=0.129908 SWITCH14={RATIONAL R_0=0.65 MM=10}
ATOMS15=com281,com340 REFERENCE15=0.943281 SWITCH15={RATIONAL R_0=0.65 MM=10}
ATOMS16=826,1392 REFERENCE16=0.10848 SWITCH16={RATIONAL R_0=0.45 MM=10}
ATOMS17=1328,1392 REFERENCE17=0.865847 SWITCH17={RATIONAL R_0=0.45 MM=10}
ATOMS18=825,1455 REFERENCE18=0.147303 SWITCH18={RATIONAL R_0=0.45 MM=10}
ATOMS19=1392,1455 REFERENCE19=0.099715 SWITCH19={RATIONAL R_0=0.45 MM=10}
ATOMS20=644,1628 REFERENCE20=0.217403 SWITCH20={RATIONAL R_0=0.45 MM=10}
ATOMS21=753,2065 REFERENCE21=0.066791 SWITCH21={RATIONAL R_0=0.45 MM=10}
ATOMS22=1628,3052 REFERENCE22=0.224049 SWITCH22={RATIONAL R_0=0.45 MM=10}
ATOMS23=3380,3431 REFERENCE23=0.902805 SWITCH23={RATIONAL R_0=0.45 MM=10}
ATOMS24=1625,3523 REFERENCE24=0.159987 SWITCH24={RATIONAL R_0=0.45 MM=10}
ATOMS25=186,4198 REFERENCE25=0.492634 SWITCH25={RATIONAL R_0=0.45 MM=10}
ATOMS26=1031,4198 REFERENCE26=0.863426 SWITCH26={RATIONAL R_0=0.45 MM=10}
ATOMS27=4393,4460 REFERENCE27=0.879098 SWITCH27={RATIONAL R_0=0.45 MM=10}
ATOMS28=4411,4478 REFERENCE28=0.476811 SWITCH28={RATIONAL R_0=0.45 MM=10}
LABEL=c6
CMDIST
... CONTACTMAP

CONTACTMAP ...
ATOMS1=com168,com275 REFERENCE1=0.310848 SWITCH1={RATIONAL R_0=0.65 MM=10}
ATOMS2=com103,com278 REFERENCE2=0.089484 SWITCH2={RATIONAL R_0=0.65 MM=10}
ATOMS3=com165,com279 REFERENCE3=0.890419 SWITCH3={RATIONAL R_0=0.65 MM=10}
ATOMS4=com256,com279 REFERENCE4=0.331245 SWITCH4={RATIONAL R_0=0.65 MM=10}
ATOMS5=com161,com282 REFERENCE5=0.753251 SWITCH5={RATIONAL R_0=0.65 MM=10}
ATOMS6=com256,com282 REFERENCE6=0.098724 SWITCH6={RATIONAL R_0=0.65 MM=10}
ATOMS7=com252,com283 REFERENCE7=0.878114 SWITCH7={RATIONAL R_0=0.65 MM=10}
ATOMS8=com158,com286 REFERENCE8=0.888719 SWITCH8={RATIONAL R_0=0.65 MM=10}
ATOMS9=com89,com336 REFERENCE9=0.85734 SWITCH9={RATIONAL R_0=0.65 MM=10}
ATOMS10=com158,com336 REFERENCE10=0.1665 SWITCH10={RATIONAL R_0=0.65 MM=10}
ATOMS11=com89,com337 REFERENCE11=0.484685 SWITCH11={RATIONAL R_0=0.65 MM=10}
ATOMS12=com107,com337 REFERENCE12=0.133632 SWITCH12={RATIONAL R_0=0.65 MM=10}
ATOMS13=com88,com338 REFERENCE13=0.090849 SWITCH13={RATIONAL R_0=0.65 MM=10}
ATOMS14=com89,com338 REFERENCE14=0.114134 SWITCH14={RATIONAL R_0=0.65 MM=10}
ATOMS15=com281,com340 REFERENCE15=0.832883 SWITCH15={RATIONAL R_0=0.65 MM=10}
ATOMS16=826,1392 REFERENCE16=0.461945 SWITCH16={RATIONAL R_0=0.45 MM=10}
ATOMS17=1328,1392 REFERENCE17=0.322961 SWITCH17={RATIONAL R_0=0.45 MM=10}
ATOMS18=825,1455 REFERENCE18=0.096265 SWITCH18={RATIONAL R_0=0.45 MM=10}
ATOMS19=1392,1455 REFERENCE19=0.678814 SWITCH19={RATIONAL R_0=0.45 MM=10}
ATOMS20=644,1628 REFERENCE20=0.053257 SWITCH20={RATIONAL R_0=0.45 MM=10}
ATOMS21=753,2065 REFERENCE21=0.054849 SWITCH21={RATIONAL R_0=0.45 MM=10}
ATOMS22=1628,3052 REFERENCE22=0.100987 SWITCH22={RATIONAL R_0=0.45 MM=10}
ATOMS23=3380,3431 REFERENCE23=0.267064 SWITCH23={RATIONAL R_0=0.45 MM=10}
ATOMS24=1625,3523 REFERENCE24=0.382232 SWITCH24={RATIONAL R_0=0.45 MM=10}
ATOMS25=186,4198 REFERENCE25=0.445273 SWITCH25={RATIONAL R_0=0.45 MM=10}
ATOMS26=1031,4198 REFERENCE26=0.719075 SWITCH26={RATIONAL R_0=0.45 MM=10}
ATOMS27=4393,4460 REFERENCE27=0.868918 SWITCH27={RATIONAL R_0=0.45 MM=10}
ATOMS28=4411,4478 REFERENCE28=0.487404 SWITCH28={RATIONAL R_0=0.45 MM=10}
LABEL=c7
CMDIST
... CONTACTMAP

CONTACTMAP ...
ATOMS1=com168,com275 REFERENCE1=0.665278 SWITCH1={RATIONAL R_0=0.65 MM=10}
ATOMS2=com103,com278 REFERENCE2=0.42436 SWITCH2={RATIONAL R_0=0.65 MM=10}
ATOMS3=com165,com279 REFERENCE3=0.630523 SWITCH3={RATIONAL R_0=0.65 MM=10}
ATOMS4=com256,com279 REFERENCE4=0.284663 SWITCH4={RATIONAL R_0=0.65 MM=10}
ATOMS5=com161,com282 REFERENCE5=0.819502 SWITCH5={RATIONAL R_0=0.65 MM=10}
ATOMS6=com256,com282 REFERENCE6=0.097611 SWITCH6={RATIONAL R_0=0.65 MM=10}
ATOMS7=com252,com283 REFERENCE7=0.916252 SWITCH7={RATIONAL R_0=0.65 MM=10}
ATOMS8=com158,com286 REFERENCE8=0.785366 SWITCH8={RATIONAL R_0=0.65 MM=10}
ATOMS9=com89,com336 REFERENCE9=0.768668 SWITCH9={RATIONAL R_0=0.65 MM=10}
ATOMS10=com158,com336 REFERENCE10=0.202085 SWITCH10={RATIONAL R_0=0.65 MM=10}
ATOMS11=com89,com337 REFERENCE11=0.381252 SWITCH11={RATIONAL R_0=0.65 MM=10}
ATOMS12=com107,com337 REFERENCE12=0.135745 SWITCH12={RATIONAL R_0=0.65 MM=10}
ATOMS13=com88,com338 REFERENCE13=0.083387 SWITCH13={RATIONAL R_0=0.65 MM=10}
ATOMS14=com89,com338 REFERENCE14=0.090894 SWITCH14={RATIONAL R_0=0.65 MM=10}
ATOMS15=com281,com340 REFERENCE15=0.780244 SWITCH15={RATIONAL R_0=0.65 MM=10}
ATOMS16=826,1392 REFERENCE16=0.555834 SWITCH16={RATIONAL R_0=0.45 MM=10}
ATOMS17=1328,1392 REFERENCE17=0.221895 SWITCH17={RATIONAL R_0=0.45 MM=10}
ATOMS18=825,1455 REFERENCE18=0.112654 SWITCH18={RATIONAL R_0=0.45 MM=10}
ATOMS19=1392,1455 REFERENCE19=0.555089 SWITCH19={RATIONAL R_0=0.45 MM=10}
ATOMS20=644,1628 REFERENCE20=0.949592 SWITCH20={RATIONAL R_0=0.45 MM=10}
ATOMS21=753,2065 REFERENCE21=0.067074 SWITCH21={RATIONAL R_0=0.45 MM=10}
ATOMS22=1628,3052 REFERENCE22=0.043662 SWITCH22={RATIONAL R_0=0.45 MM=10}
ATOMS23=3380,3431 REFERENCE23=0.322581 SWITCH23={RATIONAL R_0=0.45 MM=10}
ATOMS24=1625,3523 REFERENCE24=0.238716 SWITCH24={RATIONAL R_0=0.45 MM=10}
ATOMS25=186,4198 REFERENCE25=0.464645 SWITCH25={RATIONAL R_0=0.45 MM=10}
ATOMS26=1031,4198 REFERENCE26=0.724434 SWITCH26={RATIONAL R_0=0.45 MM=10}
ATOMS27=4393,4460 REFERENCE27=0.652893 SWITCH27={RATIONAL R_0=0.45 MM=10}
ATOMS28=4411,4478 REFERENCE28=0.408324 SWITCH28={RATIONAL R_0=0.45 MM=10}
LABEL=c8
CMDIST
... CONTACTMAP

CONTACTMAP ...
ATOMS1=com168,com275 REFERENCE1=0.46124 SWITCH1={RATIONAL R_0=0.65 MM=10}
ATOMS2=com103,com278 REFERENCE2=0.710498 SWITCH2={RATIONAL R_0=0.65 MM=10}
ATOMS3=com165,com279 REFERENCE3=0.951161 SWITCH3={RATIONAL R_0=0.65 MM=10}
ATOMS4=com256,com279 REFERENCE4=0.200454 SWITCH4={RATIONAL R_0=0.65 MM=10}
ATOMS5=com161,com282 REFERENCE5=0.870356 SWITCH5={RATIONAL R_0=0.65 MM=10}
ATOMS6=com256,com282 REFERENCE6=0.047865 SWITCH6={RATIONAL R_0=0.65 MM=10}
ATOMS7=com252,com283 REFERENCE7=0.876758 SWITCH7={RATIONAL R_0=0.65 MM=10}
ATOMS8=com158,com286 REFERENCE8=0.869338 SWITCH8={RATIONAL R_0=0.65 MM=10}
ATOMS9=com89,com336 REFERENCE9=0.63314 SWITCH9={RATIONAL R_0=0.65 MM=10}
ATOMS10=com158,com336 REFERENCE10=0.105683 SWITCH10={RATIONAL R_0=0.65 MM=10}
ATOMS11=com89,com337 REFERENCE11=0.47159 SWITCH11={RATIONAL R_0=0.65 MM=10}
ATOMS12=com107,com337 REFERENCE12=0.075247 SWITCH12={RATIONAL R_0=0.65 MM=10}
ATOMS13=com88,com338 REFERENCE13=0.061127 SWITCH13={RATIONAL R_0=0.65 MM=10}
ATOMS14=com89,com338 REFERENCE14=0.09285 SWITCH14={RATIONAL R_0=0.65 MM=10}
ATOMS15=com281,com340 REFERENCE15=0.795682 SWITCH15={RATIONAL R_0=0.65 MM=10}
ATOMS16=826,1392 REFERENCE16=0.396952 SWITCH16={RATIONAL R_0=0.45 MM=10}
ATOMS17=1328,1392 REFERENCE17=0.309016 SWITCH17={RATIONAL R_0=0.45 MM=10}
ATOMS18=825,1455 REFERENCE18=0.066342 SWITCH18={RATIONAL R_0=0.45 MM=10}
ATOMS19=1392,1455 REFERENCE19=0.474607 SWITCH19={RATIONAL R_0=0.45 MM=10}
ATOMS20=644,1628 REFERENCE20=0.761112 SWITCH20={RATIONAL R_0=0.45 MM=10}
ATOMS21=753,2065 REFERENCE21=0.059645 SWITCH21={RATIONAL R_0=0.45 MM=10}
ATOMS22=1628,3052 REFERENCE22=0.09394 SWITCH22={RATIONAL R_0=0.45 MM=10}
ATOMS23=3380,3431 REFERENCE23=0.917295 SWITCH23={RATIONAL R_0=0.45 MM=10}
ATOMS24=1625,3523 REFERENCE24=0.93787 SWITCH24={RATIONAL R_0=0.45 MM=10}
ATOMS25=186,4198 REFERENCE25=0.178024 SWITCH25={RATIONAL R_0=0.45 MM=10}
ATOMS26=1031,4198 REFERENCE26=0.543894 SWITCH26={RATIONAL R_0=0.45 MM=10}
ATOMS27=4393,4460 REFERENCE27=0.699641 SWITCH27={RATIONAL R_0=0.45 MM=10}
ATOMS28=4411,4478 REFERENCE28=0.443878 SWITCH28={RATIONAL R_0=0.45 MM=10}
LABEL=c9
CMDIST
... CONTACTMAP

CONTACTMAP ...
ATOMS1=com168,com275 REFERENCE1=0.286972 SWITCH1={RATIONAL R_0=0.65 MM=10}
ATOMS2=com103,com278 REFERENCE2=0.8136 SWITCH2={RATIONAL R_0=0.65 MM=10}
ATOMS3=com165,com279 REFERENCE3=0.946058 SWITCH3={RATIONAL R_0=0.65 MM=10}
ATOMS4=com256,com279 REFERENCE4=0.102016 SWITCH4={RATIONAL R_0=0.65 MM=10}
ATOMS5=com161,com282 REFERENCE5=0.924682 SWITCH5={RATIONAL R_0=0.65 MM=10}
ATOMS6=com256,com282 REFERENCE6=0.031102 SWITCH6={RATIONAL R_0=0.65 MM=10}
ATOMS7=com252,com283 REFERENCE7=0.837152 SWITCH7={RATIONAL R_0=0.65 MM=10}
ATOMS8=com158,com286 REFERENCE8=0.912847 SWITCH8={RATIONAL R_0=0.65 MM=10}
ATOMS9=com89,com336 REFERENCE9=0.679904 SWITCH9={RATIONAL R_0=0.65 MM=10}
ATOMS10=com158,com336 REFERENCE10=0.109588 SWITCH10={RATIONAL R_0=0.65 MM=10}
ATOMS11=com89,com337 REFERENCE11=0.255692 SWITCH11={RATIONAL R_0=0.65 MM=10}
ATOMS12=com107,com337 REFERENCE12=0.044485 SWITCH12={RATIONAL R_0=0.65 MM=10}
ATOMS13=com88,com338 REFERENCE13=0.033564 SWITCH13={RATIONAL R_0=0.65 MM=10}
ATOMS14=com89,com338 REFERENCE14=0.049912 SWITCH14={RATIONAL R_0=0.65 MM=10}
ATOMS15=com281,com340 REFERENCE15=0.932087 SWITCH15={RATIONAL R_0=0.65 MM=10}
ATOMS16=826,1392 REFERENCE16=0.558561 SWITCH16={RATIONAL R_0=0.45 MM=10}
ATOMS17=1328,1392 REFERENCE17=0.228515 SWITCH17={RATIONAL R_0=0.45 MM=10}
ATOMS18=825,1455 REFERENCE18=0.240334 SWITCH18={RATIONAL R_0=0.45 MM=10}
ATOMS19=1392,1455 REFERENCE19=0.884638 SWITCH19={RATIONAL R_0=0.45 MM=10}
ATOMS20=644,1628 REFERENCE20=0.817287 SWITCH20={RATIONAL R_0=0.45 MM=10}
ATOMS21=753,2065 REFERENCE21=0.059845 SWITCH21={RATIONAL R_0=0.45 MM=10}
ATOMS22=1628,3052 REFERENCE22=0.044122 SWITCH22={RATIONAL R_0=0.45 MM=10}
ATOMS23=3380,3431 REFERENCE23=0.236806 SWITCH23={RATIONAL R_0=0.45 MM=10}
ATOMS24=1625,3523 REFERENCE24=0.952191 SWITCH24={RATIONAL R_0=0.45 MM=10}
ATOMS25=186,4198 REFERENCE25=0.576779 SWITCH25={RATIONAL R_0=0.45 MM=10}
ATOMS26=1031,4198 REFERENCE26=0.835276 SWITCH26={RATIONAL R_0=0.45 MM=10}
ATOMS27=4393,4460 REFERENCE27=0.794769 SWITCH27={RATIONAL R_0=0.45 MM=10}
ATOMS28=4411,4478 REFERENCE28=0.371188 SWITCH28={RATIONAL R_0=0.45 MM=10}
LABEL=c10
CMDIST
... CONTACTMAP

CONTACTMAP ...
ATOMS1=com168,com275 REFERENCE1=0.79593 SWITCH1={RATIONAL R_0=0.65 MM=10}
ATOMS2=com103,com278 REFERENCE2=0.91331 SWITCH2={RATIONAL R_0=0.65 MM=10}
ATOMS3=com165,com279 REFERENCE3=0.89347 SWITCH3={RATIONAL R_0=0.65 MM=10}
ATOMS4=com256,com279 REFERENCE4=0.10945 SWITCH4={RATIONAL R_0=0.65 MM=10}
ATOMS5=com161,com282 REFERENCE5=0.93014 SWITCH5={RATIONAL R_0=0.65 MM=10}
ATOMS6=com256,com282 REFERENCE6=0.03243 SWITCH6={RATIONAL R_0=0.65 MM=10}
ATOMS7=com252,com283 REFERENCE7=0.85785 SWITCH7={RATIONAL R_0=0.65 MM=10}
ATOMS8=com158,com286 REFERENCE8=0.8836 SWITCH8={RATIONAL R_0=0.65 MM=10}
ATOMS9=com89,com336 REFERENCE9=0.82381 SWITCH9={RATIONAL R_0=0.65 MM=10}
ATOMS10=com158,com336 REFERENCE10=0.14567 SWITCH10={RATIONAL R_0=0.65 MM=10}
ATOMS11=com89,com337 REFERENCE11=0.22559 SWITCH11={RATIONAL R_0=0.65 MM=10}
ATOMS12=com107,com337 REFERENCE12=0.10374 SWITCH12={RATIONAL R_0=0.65 MM=10}
ATOMS13=com88,com338 REFERENCE13=0.04386 SWITCH13={RATIONAL R_0=0.65 MM=10}
ATOMS14=com89,com338 REFERENCE14=0.04773 SWITCH14={RATIONAL R_0=0.65 MM=10}
ATOMS15=com281,com340 REFERENCE15=0.88323 SWITCH15={RATIONAL R_0=0.65 MM=10}
ATOMS16=826,1392 REFERENCE16=0.68472 SWITCH16={RATIONAL R_0=0.45 MM=10}
ATOMS17=1328,1392 REFERENCE17=0.24331 SWITCH17={RATIONAL R_0=0.45 MM=10}
ATOMS18=825,1455 REFERENCE18=0.21303 SWITCH18={RATIONAL R_0=0.45 MM=10}
ATOMS19=1392,1455 REFERENCE19=0.83723 SWITCH19={RATIONAL R_0=0.45 MM=10}
ATOMS20=644,1628 REFERENCE20=0.70598 SWITCH20={RATIONAL R_0=0.45 MM=10}
ATOMS21=753,2065 REFERENCE21=0.92732 SWITCH21={RATIONAL R_0=0.45 MM=10}
ATOMS22=1628,3052 REFERENCE22=0.01748 SWITCH22={RATIONAL R_0=0.45 MM=10}
ATOMS23=3380,3431 REFERENCE23=0.10352 SWITCH23={RATIONAL R_0=0.45 MM=10}
ATOMS24=1625,3523 REFERENCE24=0.79672 SWITCH24={RATIONAL R_0=0.45 MM=10}
ATOMS25=186,4198 REFERENCE25=0.16134 SWITCH25={RATIONAL R_0=0.45 MM=10}
ATOMS26=1031,4198 REFERENCE26=0.8049 SWITCH26={RATIONAL R_0=0.45 MM=10}
ATOMS27=4393,4460 REFERENCE27=0.83919 SWITCH27={RATIONAL R_0=0.45 MM=10}
ATOMS28=4411,4478 REFERENCE28=0.23727 SWITCH28={RATIONAL R_0=0.45 MM=10}
LABEL=cmapinaTM
CMDIST
... CONTACTMAP


CONTACTMAP ...
ATOMS1=com168,com275 REFERENCE1=0.03953 SWITCH1={RATIONAL R_0=0.65 MM=10}
ATOMS2=com103,com278 REFERENCE2=0.03714 SWITCH2={RATIONAL R_0=0.65 MM=10}
ATOMS3=com165,com279 REFERENCE3=0.05943 SWITCH3={RATIONAL R_0=0.65 MM=10}
ATOMS4=com256,com279 REFERENCE4=0.91797 SWITCH4={RATIONAL R_0=0.65 MM=10}
ATOMS5=com161,com282 REFERENCE5=0.06853 SWITCH5={RATIONAL R_0=0.65 MM=10}
ATOMS6=com256,com282 REFERENCE6=0.82084 SWITCH6={RATIONAL R_0=0.65 MM=10}
ATOMS7=com252,com283 REFERENCE7=0.16191 SWITCH7={RATIONAL R_0=0.65 MM=10}
ATOMS8=com158,com286 REFERENCE8=0.18377 SWITCH8={RATIONAL R_0=0.65 MM=10}
ATOMS9=com89,com336 REFERENCE9=0.12424 SWITCH9={RATIONAL R_0=0.65 MM=10}
ATOMS10=com158,com336 REFERENCE10=0.81203 SWITCH10={RATIONAL R_0=0.65 MM=10}
ATOMS11=com89,com337 REFERENCE11=0.95699 SWITCH11={RATIONAL R_0=0.65 MM=10}
ATOMS12=com107,com337 REFERENCE12=0.91304 SWITCH12={RATIONAL R_0=0.65 MM=10}
ATOMS13=com88,com338 REFERENCE13=0.7162 SWITCH13={RATIONAL R_0=0.65 MM=10}
ATOMS14=com89,com338 REFERENCE14=0.74479 SWITCH14={RATIONAL R_0=0.65 MM=10}
ATOMS15=com281,com340 REFERENCE15=0.15873 SWITCH15={RATIONAL R_0=0.65 MM=10}
ATOMS16=826,1392 REFERENCE16=0.01999 SWITCH16={RATIONAL R_0=0.45 MM=10}
ATOMS17=1328,1392 REFERENCE17=0.91467 SWITCH17={RATIONAL R_0=0.45 MM=10}
ATOMS18=825,1455 REFERENCE18=0.91655 SWITCH18={RATIONAL R_0=0.45 MM=10}
ATOMS19=1392,1455 REFERENCE19=0.03419 SWITCH19={RATIONAL R_0=0.45 MM=10}
ATOMS20=644,1628 REFERENCE20=0.03693 SWITCH20={RATIONAL R_0=0.45 MM=10}
ATOMS21=753,2065 REFERENCE21=0.05593 SWITCH21={RATIONAL R_0=0.45 MM=10}
ATOMS22=1628,3052 REFERENCE22=0.91104 SWITCH22={RATIONAL R_0=0.45 MM=10}
ATOMS23=3380,3431 REFERENCE23=0.85941 SWITCH23={RATIONAL R_0=0.45 MM=10}
ATOMS24=1625,3523 REFERENCE24=0.00813 SWITCH24={RATIONAL R_0=0.45 MM=10}
ATOMS25=186,4198 REFERENCE25=0.90375 SWITCH25={RATIONAL R_0=0.45 MM=10}
ATOMS26=1031,4198 REFERENCE26=0.10755 SWITCH26={RATIONAL R_0=0.45 MM=10}
ATOMS27=4393,4460 REFERENCE27=0.13625 SWITCH27={RATIONAL R_0=0.45 MM=10}
ATOMS28=4411,4478 REFERENCE28=0.88731 SWITCH28={RATIONAL R_0=0.45 MM=10}
LABEL=cmapacTM
CMDIST
... CONTACTMAP

# RMSDs
rmsd1: RMSD REFERENCE=ref_active.pdb TYPE=OPTIMAL
rmsd2: RMSD REFERENCE=ref_inactive.pdb TYPE=OPTIMAL

# TM6-TM3 dists:
comtm3: COM ATOMS=1614,1638,1659,1678,1688,1704
comtm6: COM ATOMS=3395,3419,3433,3452,3476,3500
dist: DISTANCE ATOMS=comtm3,comtm6

PRINT ARG=rmsd1,rmsd2,dist,cmapinaTM,cmapacTM STRIDE=625 FILE=RMSD

# The contact map references
p1: FUNCPATHMSD ARG=c1,c2,c3,c4,c5,c6,c7,c8,c9,c10 LAMBDA=2.020093
PRINT ARG=c1,c2,c3,c4,c5,c6,c7,c8,c9,c10,p1.s,p1.z STRIDE=625 FILE=colvar1

# Metadynamics
meta: METAD ARG=p1.s,p1.z PACE=1250 SIGMA=0.1,0.05 HEIGHT=1.6 TEMP=300 BIASFACTOR=12 FILE=HILLS GRID_MIN=0.0,-1.0 GRID_MAX=10.0,6.0
PRINT ARG=p1.s,p1.z,meta.* STRIDE=625 FILE=colvar2

ENDPLUMED