Supplementary text 1. Topology for Atto647N-maleimide. GROMACS rtp file [ ATT ] [ atoms ] C1 CG2DC1 -0.160 1 C2 CG2DC1 0.035 2 C3 CG2DC2 0.556 3 N4 NG2P1 -0.400 4 C5 CG324 0.232 5 C6 CG321 -0.162 6 C7 CG321 -0.197 7 C8 CG324 0.232 8 C9 CG321 -0.162 9 C10 CG321 -0.205 10 C11 CG2DC1 0.016 11 C12 CG2DC1 0.000 12 C13 CG2DC2 -0.008 13 C14 CG2DC2 0.009 14 C15 CG2R61 0.002 15 C16 CG2R61 -0.003 16 C17 CG301 0.001 17 C18 CG331 -0.271 18 C19 CG331 -0.271 19 C20 CG2R61 -0.111 20 C21 CG2R61 0.105 21 C22 CG2R61 -0.001 22 C23 CG2R61 -0.113 23 C24 CG311 -0.082 24 C25 CG321 -0.186 25 C26 CG301 0.056 26 N27 NG301 -0.338 27 C28 CG321 0.004 28 C29 CG331 -0.273 29 C30 CG331 -0.273 30 C31 CG331 -0.273 31 C32 CG331 -0.272 32 C33 CG2R61 0.032 33 C34 CG2R61 -0.131 34 C35 CG2R61 -0.067 35 C36 CG2R61 -0.100 36 C37 CG2R61 -0.115 37 C38 CG2R61 -0.100 38 C39 CG2O1 0.424 39 O40 OG2D1 -0.449 40 N41 NG2S0 -0.438 41 C42 CG331 -0.063 42 C43 CG321 0.094 43 C44 CG321 -0.167 44 C45 CG321 -0.227 45 C46 CG2O1 0.509 46 O47 OG2D1 -0.511 47 N48 NG2S1 -0.494 48 C49 CG321 0.020 49 C50 CG321 0.039 50 N51 NG2R53 -0.171 51 C52 CG2R53 0.312 52 O53 OG2D1 -0.487 53 C54 CG3C52 -0.028 54 C55 CG3C51 0.160 55 C56 CG2R53 0.314 56 O57 OG2D1 -0.487 57 S58 SG311 -0.156 58 C59 CT2 -0.151 59 CA CT1 0.383 60 C C 0.448 61 O O -0.860 62 H63 HGA4 0.150 63 H64 HGA2 0.090 64 H65 HGA2 0.090 65 H66 HGA2 0.090 66 H67 HGA2 0.090 67 H68 HGA2 0.090 68 H69 HGA2 0.090 69 H70 HGA2 0.090 70 H71 HGA2 0.090 71 H72 HGA2 0.090 72 H73 HGA2 0.090 73 H74 HGA2 0.090 74 H75 HGA2 0.090 75 H76 HGA3 0.090 76 H77 HGA3 0.090 77 H78 HGA3 0.090 78 H79 HGA3 0.090 79 H80 HGA3 0.090 80 H81 HGA3 0.090 81 H82 HGR61 0.115 82 H83 HGR61 0.115 83 H84 HGA1 0.090 84 H85 HGA2 0.090 85 H86 HGA2 0.090 86 H87 HGA2 0.090 87 H88 HGA2 0.090 88 H89 HGA3 0.090 89 H90 HGA3 0.090 90 H91 HGA3 0.090 91 H92 HGA3 0.090 92 H93 HGA3 0.090 93 H94 HGA3 0.090 94 H95 HGA3 0.090 95 H96 HGA3 0.090 96 H97 HGA3 0.090 97 H98 HGA3 0.090 98 H99 HGA3 0.090 99 H100 HGA3 0.090 100 H101 HGR61 0.115 101 H102 HGR61 0.115 102 H103 HGR61 0.115 103 H104 HGR61 0.115 104 H105 HGA3 0.090 105 H106 HGA3 0.090 106 H107 HGA3 0.090 107 H108 HGA2 0.090 108 H109 HGA2 0.090 109 H110 HGA2 0.090 110 H111 HGA2 0.090 111 H112 HGA2 0.090 112 H113 HGA2 0.090 113 H114 HGP1 0.308 114 H115 HGA2 0.090 115 H116 HGA2 0.090 116 H117 HGA2 0.090 117 H118 HGA2 0.090 118 H119 HGA2 0.090 119 H120 HGA2 0.090 120 H121 HGA1 0.090 121 H122 HA2 0.090 122 H123 HA2 0.090 123 HA HB1 0.090 124 N NH1 -0.358 125 HN H 0.330 126 [ bonds ] C1 C13 C1 C2 C1 H63 C2 C7 C2 C3 C3 C11 C3 N4 N4 C5 N4 C8 C5 C6 C5 H64 C5 H65 C6 C7 C6 H66 C6 H67 C7 H68 C7 H69 C8 C9 C8 H70 C8 H71 C9 C10 C9 H72 C9 H73 C10 C11 C10 H74 C10 H75 C11 C12 C12 C17 C12 C13 C13 C14 C14 C15 C14 C33 C15 C23 C15 C16 C16 C17 C16 C20 C17 C18 C17 C19 C18 H76 C18 H77 C18 H78 C19 H79 C19 H80 C19 H81 C20 C21 C20 H82 C21 N27 C21 C22 C22 C23 C22 C24 C23 H83 C24 C25 C24 C32 C24 H84 C25 C26 C25 H85 C25 H86 C26 N27 C26 C30 C26 C31 N27 C28 C28 C29 C28 H87 C28 H88 C29 H89 C29 H90 C29 H91 C30 H92 C30 H93 C30 H94 C31 H95 C31 H96 C31 H97 C32 H98 C32 H99 C32 H100 C33 C38 C33 C34 C34 C35 C34 C39 C35 C36 C35 H101 C36 C37 C36 H102 C37 C38 C37 H103 C38 H104 C39 O40 C39 N41 N41 C42 N41 C43 C42 H105 C42 H106 C42 H107 C43 C44 C43 H108 C43 H109 C44 C45 C44 H110 C44 H111 C45 C46 C45 H112 C45 H113 C46 O47 C46 N48 N48 C49 N48 H114 C49 C50 C49 H115 C49 H116 C50 N51 C50 H117 C50 H118 N51 C56 N51 C52 C52 O53 C52 C54 C54 C55 C54 H119 C54 H120 C55 C56 C55 S58 C55 H121 C56 O57 S58 C59 C59 CA C59 H122 C59 H123 CA C CA HA CA N C O N HN C +N GROMACS prm file [ bondtypes ] ; i j func b0 kb CG2DC1 CG2DC1 1 0.13400000 368192.00 CG2DC1 CG2DC2 1 0.14500000 251040.00 CG2DC1 CG301 1 0.15020000 305432.00 CG2DC1 CG321 1 0.15020000 305432.00 CG2DC1 HGA4 1 0.11000000 301666.40 CG2DC2 CG2DC2 1 0.13400000 368192.00 CG2DC2 CG2R61 1 0.14500000 305432.00 CG2DC2 NG2P1 1 0.12830000 393296.00 CG2O1 CG2R61 1 0.14750000 251040.00 CG2O1 CG321 1 0.14900000 209200.00 CG2O1 NG2S0 1 0.13500000 359824.00 CG2O1 NG2S1 1 0.13450000 309616.00 CG2O1 OG2D1 1 0.12300000 518816.00 CG2O3 CG314 1 0.15220000 167360.00 CG2O3 OG2D2 1 0.12600000 439320.00 CG2R53 CG3C51 1 0.15300000 251040.00 CG2R53 CG3C52 1 0.15300000 251040.00 CG2R53 NG2R53 1 0.13800000 384928.00 CG2R53 OG2D1 1 0.12350000 476976.00 CG2R61 CG2R61 1 0.13750000 255224.00 CG2R61 CG301 1 0.14900000 192464.00 CG2R61 CG311 1 0.14900000 192464.00 CG2R61 NG301 1 0.14100000 271960.00 CG2R61 HGR61 1 0.10800000 284512.00 CG301 CG321 1 0.15380000 186188.00 CG301 CG331 1 0.15380000 186188.00 CG301 NG301 1 0.14500000 167360.00 CG311 CG321 1 0.15380000 186188.00 CG311 CG331 1 0.15380000 186188.00 CG311 HGA1 1 0.11110000 258571.20 CG314 CG321 1 0.15380000 186188.00 CG314 NG3P3 1 0.14800000 167360.00 CG314 HGA1 1 0.11110000 258571.20 CG321 CG321 1 0.15300000 186188.00 CG321 CG324 1 0.15300000 186188.00 CG321 CG331 1 0.15280000 186188.00 CG321 NG2R53 1 0.14300000 267776.00 CG321 NG2S1 1 0.14300000 267776.00 CG321 NG301 1 0.14500000 167360.00 CG321 SG311 1 0.18180000 165686.40 CG321 HGA2 1 0.11110000 258571.20 CG324 NG2P1 1 0.14530000 251040.00 CG324 HGA2 1 0.11000000 238069.60 CG331 NG2S0 1 0.14340000 263592.00 CG331 HGA3 1 0.11110000 269449.60 CG3C51 CG3C52 1 0.15180000 163176.00 CG3C51 SG311 1 0.18180000 165686.40 CG3C51 HGA1 1 0.11000000 256897.60 CG3C52 HGA2 1 0.11000000 256897.60 NG2S1 HGP1 1 0.09970000 368192.00 NG3P3 HGP2 1 0.10400000 337230.40 [ angletypes ] ; i j k func theta0 ktheta ub0 kub CG2DC1 CG2DC1 CG2DC2 5 123.000000 401.664000 0.00000000 0.00 CG2DC1 CG2DC1 CG301 5 123.500000 401.664000 0.00000000 0.00 CG2DC1 CG2DC1 CG321 5 123.500000 401.664000 0.00000000 0.00 CG2DC1 CG2DC1 HGA4 5 119.000000 351.456000 0.00000000 0.00 CG2DC2 CG2DC1 CG301 5 123.500000 401.664000 0.00000000 0.00 CG2DC2 CG2DC1 CG321 5 113.000000 401.664000 0.00000000 0.00 CG2DC2 CG2DC1 HGA4 5 118.000000 351.456000 0.00000000 0.00 CG2DC1 CG2DC2 CG2DC1 5 113.000000 401.664000 0.00000000 0.00 CG2DC1 CG2DC2 CG2DC2 5 123.000000 401.664000 0.00000000 0.00 CG2DC1 CG2DC2 NG2P1 5 125.600000 334.720000 0.00000000 0.00 CG2DC2 CG2DC2 CG2R61 5 122.000000 242.672000 0.00000000 0.00 CG2R61 CG2DC2 CG2R61 5 113.000000 401.664000 0.00000000 0.00 CG2R61 CG2O1 NG2S0 5 116.500000 669.440000 0.00000000 0.00 CG2R61 CG2O1 OG2D1 5 121.000000 251.040000 0.00000000 0.00 CG321 CG2O1 NG2S1 5 116.500000 669.440000 0.00000000 0.00 CG321 CG2O1 OG2D1 5 121.000000 669.440000 0.00000000 0.00 NG2S0 CG2O1 OG2D1 5 124.000000 669.440000 0.00000000 0.00 NG2S1 CG2O1 OG2D1 5 122.500000 669.440000 0.00000000 0.00 CG314 CG2O3 OG2D2 5 116.000000 334.720000 0.23530000 41840.00 OG2D2 CG2O3 OG2D2 5 128.000000 836.800000 0.22587000 58576.00 CG3C51 CG2R53 NG2R53 5 105.500000 1004.160000 0.00000000 0.00 CG3C51 CG2R53 OG2D1 5 126.700000 543.920000 0.00000000 0.00 CG3C52 CG2R53 NG2R53 5 105.500000 1004.160000 0.00000000 0.00 CG3C52 CG2R53 OG2D1 5 126.700000 543.920000 0.00000000 0.00 NG2R53 CG2R53 OG2D1 5 127.800000 543.920000 0.00000000 0.00 CG2DC2 CG2R61 CG2R61 5 120.000000 301.248000 0.00000000 0.00 CG2O1 CG2R61 CG2R61 5 119.000000 376.560000 0.00000000 0.00 CG2R61 CG2R61 CG2R61 5 120.000000 334.720000 0.24162000 29288.00 CG2R61 CG2R61 CG301 5 120.000000 383.254400 0.00000000 0.00 CG2R61 CG2R61 CG311 5 120.000000 383.254400 0.00000000 0.00 CG2R61 CG2R61 NG301 5 120.000000 351.456000 0.00000000 0.00 CG2R61 CG2R61 HGR61 5 120.000000 251.040000 0.21525000 18409.60 CG2DC1 CG301 CG2R61 5 107.500000 433.462400 0.00000000 0.00 CG2DC1 CG301 CG331 5 112.200000 267.776000 0.00000000 0.00 CG2R61 CG301 CG331 5 107.500000 433.462400 0.00000000 0.00 CG321 CG301 CG331 5 113.500000 488.272800 0.25610000 9338.69 CG321 CG301 NG301 5 107.000000 476.976000 0.00000000 0.00 CG331 CG301 CG331 5 113.500000 488.272800 0.25610000 9338.69 CG331 CG301 NG301 5 112.200000 365.681600 0.00000000 0.00 CG2R61 CG311 CG321 5 107.500000 433.462400 0.00000000 0.00 CG2R61 CG311 CG331 5 107.500000 433.462400 0.00000000 0.00 CG2R61 CG311 HGA1 5 111.000000 359.824000 0.00000000 0.00 CG321 CG311 CG331 5 114.000000 446.432800 0.25610000 6694.40 CG321 CG311 HGA1 5 110.100000 288.696000 0.21790000 18853.10 CG331 CG311 HGA1 5 110.100000 288.696000 0.21790000 18853.10 CG2O3 CG314 CG321 5 108.000000 435.136000 0.00000000 0.00 CG2O3 CG314 NG3P3 5 110.000000 365.681600 0.00000000 0.00 CG2O3 CG314 HGA1 5 109.500000 418.400000 0.00000000 0.00 CG321 CG314 NG3P3 5 110.000000 566.513600 0.00000000 0.00 CG321 CG314 HGA1 5 110.100000 288.696000 0.21790000 18853.10 NG3P3 CG314 HGA1 5 107.500000 430.952000 0.00000000 0.00 CG2DC1 CG321 CG321 5 112.200000 267.776000 0.00000000 0.00 CG2DC1 CG321 HGA2 5 111.500000 376.560000 0.00000000 0.00 CG2O1 CG321 CG321 5 108.000000 435.136000 0.00000000 0.00 CG2O1 CG321 HGA2 5 109.500000 276.144000 0.21630000 25104.00 CG301 CG321 CG311 5 113.500000 488.272800 0.25610000 9338.69 CG301 CG321 HGA2 5 110.100000 221.752000 0.21790000 18853.10 CG311 CG321 HGA2 5 110.100000 279.742240 0.21790000 18853.10 CG314 CG321 SG311 5 112.500000 485.344000 0.00000000 0.00 CG314 CG321 HGA2 5 110.100000 279.742240 0.21790000 18853.10 CG321 CG321 CG321 5 113.600000 488.272800 0.25610000 9338.69 CG321 CG321 CG324 5 110.500000 488.272800 0.25610000 9338.69 CG321 CG321 NG2R53 5 113.500000 585.760000 0.00000000 0.00 CG321 CG321 NG2S1 5 113.500000 585.760000 0.00000000 0.00 CG321 CG321 HGA2 5 110.100000 221.752000 0.21790000 18853.10 CG324 CG321 HGA2 5 110.100000 221.752000 0.21790000 18853.10 CG331 CG321 NG301 5 112.200000 365.681600 0.00000000 0.00 CG331 CG321 HGA2 5 110.100000 289.532800 0.21790000 18853.10 NG2R53 CG321 HGA2 5 109.500000 430.952000 0.00000000 0.00 NG2S1 CG321 HGA2 5 109.500000 430.952000 0.00000000 0.00 NG301 CG321 HGA2 5 109.000000 271.123200 0.00000000 0.00 SG311 CG321 HGA2 5 111.300000 385.764800 0.00000000 0.00 HGA2 CG321 HGA2 5 109.000000 297.064000 0.18020000 4518.72 CG321 CG324 NG2P1 5 110.000000 566.513600 0.00000000 0.00 CG321 CG324 HGA2 5 111.800000 221.752000 0.21790000 18853.10 NG2P1 CG324 HGA2 5 110.100000 351.456000 0.00000000 0.00 HGA2 CG324 HGA2 5 109.000000 297.064000 0.18020000 4518.72 CG301 CG331 HGA3 5 110.100000 279.742240 0.21790000 18853.10 CG311 CG331 HGA3 5 110.100000 279.742240 0.21790000 18853.10 CG321 CG331 HGA3 5 110.100000 289.532800 0.21790000 18853.10 NG2S0 CG331 HGA3 5 105.000000 418.400000 0.00000000 0.00 HGA3 CG331 HGA3 5 108.400000 297.064000 0.18020000 4518.72 CG2R53 CG3C51 CG3C52 5 106.500000 585.760000 0.00000000 0.00 CG2R53 CG3C51 SG311 5 103.000000 376.560000 0.00000000 0.00 CG2R53 CG3C51 HGA1 5 111.000000 485.344000 0.00000000 0.00 CG3C52 CG3C51 SG311 5 111.000000 920.480000 0.00000000 0.00 CG3C52 CG3C51 HGA1 5 111.400000 292.880000 0.21790000 18853.10 SG311 CG3C51 HGA1 5 111.300000 385.764800 0.00000000 0.00 CG2R53 CG3C52 CG3C51 5 106.500000 585.760000 0.00000000 0.00 CG2R53 CG3C52 HGA2 5 111.000000 485.344000 0.00000000 0.00 CG3C51 CG3C52 HGA2 5 111.400000 292.880000 0.21790000 18853.10 HGA2 CG3C52 HGA2 5 106.800000 322.168000 0.18020000 4518.72 CG2DC2 NG2P1 CG324 5 123.600000 560.656000 0.00000000 0.00 CG324 NG2P1 CG324 5 120.000000 521.326400 0.00000000 0.00 CG2R53 NG2R53 CG2R53 5 120.500000 460.240000 0.00000000 0.00 CG2R53 NG2R53 CG321 5 120.000000 418.400000 0.00000000 0.00 CG2O1 NG2S0 CG321 5 119.500000 351.456000 0.00000000 0.00 CG2O1 NG2S0 CG331 5 119.500000 351.456000 0.00000000 0.00 CG2O1 NG2S1 CG321 5 120.000000 418.400000 0.00000000 0.00 CG2O1 NG2S1 HGP1 5 123.000000 284.512000 0.00000000 0.00 CG321 NG2S1 HGP1 5 117.000000 292.880000 0.00000000 0.00 CG2R61 NG301 CG301 5 113.500000 401.664000 0.00000000 0.00 CG2R61 NG301 CG321 5 113.500000 401.664000 0.00000000 0.00 CG301 NG301 CG321 5 112.000000 585.760000 0.00000000 0.00 CG314 NG3P3 HGP2 5 109.500000 251.040000 0.20740000 16736.00 HGP2 NG3P3 HGP2 5 109.500000 368.192000 0.00000000 0.00 CG321 SG311 CG3C51 5 95.000000 284.512000 0.00000000 0.00 [ dihedraltypes ] ; i j k l func phi0 kphi mult CG2DC2 CG2DC1 CG2DC1 CG301 9 180.000000 2.343040 1 CG2DC2 CG2DC1 CG2DC1 CG301 9 180.000000 29.288000 2 CG2DC2 CG2DC1 CG2DC1 HGA4 9 180.000000 21.756800 2 CG301 CG2DC1 CG2DC1 CG321 9 180.000000 41.840000 2 CG321 CG2DC1 CG2DC1 HGA4 9 180.000000 21.756800 2 CG2DC1 CG2DC1 CG2DC2 CG2DC1 9 180.000000 2.092000 1 CG2DC1 CG2DC1 CG2DC2 CG2DC1 9 0.000000 8.368000 2 CG2DC1 CG2DC1 CG2DC2 CG2DC1 9 0.000000 4.184000 3 CG2DC1 CG2DC1 CG2DC2 NG2P1 9 0.000000 2.092000 1 CG2DC1 CG2DC1 CG2DC2 NG2P1 9 180.000000 9.204800 2 CG2DC1 CG2DC1 CG2DC2 NG2P1 9 0.000000 4.602400 3 CG2DC1 CG2DC1 CG2DC2 NG2P1 9 0.000000 2.510400 4 CG301 CG2DC1 CG2DC2 CG2DC1 9 0.000000 3.765600 1 CG301 CG2DC1 CG2DC2 CG2DC1 9 180.000000 8.786400 2 CG301 CG2DC1 CG2DC2 CG2DC1 9 0.000000 0.920480 3 CG301 CG2DC1 CG2DC2 CG2DC1 9 180.000000 1.046000 5 CG301 CG2DC1 CG2DC2 CG2DC1 9 0.000000 0.418400 6 CG321 CG2DC1 CG2DC2 CG2DC1 9 180.000000 4.602400 1 CG321 CG2DC1 CG2DC2 CG2DC1 9 180.000000 2.928800 2 CG321 CG2DC1 CG2DC2 NG2P1 9 180.000000 4.602400 1 CG321 CG2DC1 CG2DC2 NG2P1 9 180.000000 2.928800 2 HGA4 CG2DC1 CG2DC2 CG2DC1 9 180.000000 4.184000 2 HGA4 CG2DC1 CG2DC2 CG2DC2 9 180.000000 4.184000 2 CG2DC1 CG2DC1 CG301 CG2R61 9 180.000000 0.000000 3 CG2DC2 CG2DC1 CG301 CG2R61 9 0.000000 0.000000 3 CG2DC2 CG2DC1 CG301 CG331 9 0.000000 1.255200 3 CG2DC1 CG2DC1 CG321 HGA2 9 0.000000 0.125520 3 CG2DC2 CG2DC1 CG321 CG321 9 0.000000 1.255200 3 CG2DC2 CG2DC1 CG321 HGA2 9 180.000000 1.255200 3 CG2DC1 CG2DC2 CG2DC2 CG2R61 9 180.000000 2.343040 1 CG2DC1 CG2DC2 CG2DC2 CG2R61 9 180.000000 29.288000 2 CG2DC2 CG2DC2 CG2R61 CG2R61 9 180.000000 3.138000 2 CG2DC2 CG2DC2 CG2R61 CG2R61 9 0.000000 0.794960 4 CG2R61 CG2DC2 CG2R61 CG2R61 9 180.000000 3.138000 2 CG2R61 CG2DC2 CG2R61 CG2R61 9 0.000000 0.794960 4 CG2DC1 CG2DC2 NG2P1 CG324 9 180.000000 29.288000 2 NG2S0 CG2O1 CG2R61 CG2R61 9 180.000000 4.184000 2 OG2D1 CG2O1 CG2R61 CG2R61 9 180.000000 4.184000 2 NG2S1 CG2O1 CG321 CG321 9 0.000000 0.000000 1 NG2S1 CG2O1 CG321 HGA2 9 0.000000 0.000000 3 OG2D1 CG2O1 CG321 CG321 9 180.000000 0.209200 6 OG2D1 CG2O1 CG321 HGA2 9 180.000000 0.000000 3 CG2R61 CG2O1 NG2S0 CG321 9 0.000000 6.694400 1 CG2R61 CG2O1 NG2S0 CG321 9 180.000000 16.736000 2 CG2R61 CG2O1 NG2S0 CG331 9 0.000000 6.694400 1 CG2R61 CG2O1 NG2S0 CG331 9 180.000000 16.736000 2 OG2D1 CG2O1 NG2S0 CG321 9 180.000000 10.878400 2 OG2D1 CG2O1 NG2S0 CG331 9 180.000000 10.878400 2 CG321 CG2O1 NG2S1 HGP1 9 180.000000 10.460000 2 OG2D1 CG2O1 NG2S1 CG321 9 180.000000 10.460000 2 OG2D1 CG2O1 NG2S1 HGP1 9 180.000000 10.460000 2 OG2D2 CG2O3 CG314 CG321 9 180.000000 0.209200 6 OG2D2 CG2O3 CG314 NG3P3 9 180.000000 13.388800 2 OG2D2 CG2O3 CG314 HGA1 9 180.000000 0.209200 6 NG2R53 CG2R53 CG3C51 CG3C52 9 180.000000 4.393200 3 NG2R53 CG2R53 CG3C51 SG311 9 180.000000 4.184000 3 NG2R53 CG2R53 CG3C51 HGA1 9 180.000000 0.000000 3 OG2D1 CG2R53 CG3C51 CG3C52 9 0.000000 0.334720 3 OG2D1 CG2R53 CG3C51 SG311 9 0.000000 0.334720 3 OG2D1 CG2R53 CG3C51 HGA1 9 0.000000 0.000000 3 NG2R53 CG2R53 CG3C52 CG3C51 9 180.000000 4.393200 3 NG2R53 CG2R53 CG3C52 HGA2 9 180.000000 0.000000 3 OG2D1 CG2R53 CG3C52 CG3C51 9 0.000000 0.334720 3 OG2D1 CG2R53 CG3C52 HGA2 9 0.000000 0.000000 3 CG3C51 CG2R53 NG2R53 CG2R53 9 180.000000 0.836800 2 CG3C51 CG2R53 NG2R53 CG321 9 180.000000 0.836800 2 CG3C52 CG2R53 NG2R53 CG2R53 9 180.000000 0.836800 2 CG3C52 CG2R53 NG2R53 CG321 9 180.000000 0.836800 2 OG2D1 CG2R53 NG2R53 CG2R53 9 180.000000 4.602400 2 OG2D1 CG2R53 NG2R53 CG321 9 180.000000 10.460000 2 CG2DC2 CG2R61 CG2R61 CG2O1 9 180.000000 12.970400 2 CG2DC2 CG2R61 CG2R61 CG2R61 9 180.000000 12.970400 2 CG2DC2 CG2R61 CG2R61 CG301 9 180.000000 12.970400 2 CG2DC2 CG2R61 CG2R61 HGR61 9 180.000000 10.041600 2 CG2O1 CG2R61 CG2R61 CG2R61 9 180.000000 12.970400 2 CG2O1 CG2R61 CG2R61 HGR61 9 180.000000 10.041600 2 CG2R61 CG2R61 CG2R61 CG2R61 9 180.000000 12.970400 2 CG2R61 CG2R61 CG2R61 CG301 9 180.000000 12.970400 2 CG2R61 CG2R61 CG2R61 CG311 9 180.000000 12.970400 2 CG2R61 CG2R61 CG2R61 NG301 9 180.000000 5.857600 2 CG2R61 CG2R61 CG2R61 HGR61 9 180.000000 17.572800 2 CG301 CG2R61 CG2R61 HGR61 9 180.000000 10.041600 2 CG311 CG2R61 CG2R61 NG301 9 180.000000 10.041600 2 CG311 CG2R61 CG2R61 HGR61 9 180.000000 10.041600 2 NG301 CG2R61 CG2R61 HGR61 9 180.000000 10.041600 2 HGR61 CG2R61 CG2R61 HGR61 9 180.000000 10.041600 2 CG2R61 CG2R61 CG301 CG2DC1 9 180.000000 0.962320 2 CG2R61 CG2R61 CG301 CG331 9 180.000000 0.962320 2 CG2R61 CG2R61 CG311 CG321 9 180.000000 0.962320 2 CG2R61 CG2R61 CG311 CG331 9 180.000000 0.962320 2 CG2R61 CG2R61 CG311 HGA1 9 180.000000 0.418400 6 CG2R61 CG2R61 NG301 CG301 9 180.000000 4.016640 2 CG2R61 CG2R61 NG301 CG301 9 0.000000 0.439320 4 CG2R61 CG2R61 NG301 CG301 9 180.000000 0.146440 6 CG2R61 CG2R61 NG301 CG321 9 180.000000 4.016640 2 CG2R61 CG2R61 NG301 CG321 9 0.000000 0.439320 4 CG2R61 CG2R61 NG301 CG321 9 180.000000 0.146440 6 CG331 CG301 CG321 CG311 9 0.000000 0.836800 3 CG331 CG301 CG321 HGA2 9 0.000000 0.815880 3 NG301 CG301 CG321 CG311 9 180.000000 0.669440 1 NG301 CG301 CG321 CG311 9 0.000000 1.631760 2 NG301 CG301 CG321 HGA2 9 0.000000 0.669440 3 CG2DC1 CG301 CG331 HGA3 9 0.000000 0.669440 3 CG2R61 CG301 CG331 HGA3 9 0.000000 0.167360 3 CG321 CG301 CG331 HGA3 9 0.000000 0.669440 3 CG331 CG301 CG331 HGA3 9 0.000000 0.669440 3 NG301 CG301 CG331 HGA3 9 0.000000 0.669440 3 CG321 CG301 NG301 CG2R61 9 180.000000 10.460000 1 CG321 CG301 NG301 CG2R61 9 0.000000 6.276000 2 CG321 CG301 NG301 CG2R61 9 0.000000 2.092000 3 CG321 CG301 NG301 CG321 9 180.000000 5.941280 1 CG321 CG301 NG301 CG321 9 0.000000 3.430880 2 CG321 CG301 NG301 CG321 9 0.000000 4.267680 3 CG331 CG301 NG301 CG2R61 9 180.000000 10.460000 1 CG331 CG301 NG301 CG2R61 9 0.000000 6.276000 2 CG331 CG301 NG301 CG2R61 9 0.000000 2.092000 3 CG331 CG301 NG301 CG321 9 180.000000 5.941280 1 CG331 CG301 NG301 CG321 9 0.000000 3.430880 2 CG331 CG301 NG301 CG321 9 0.000000 4.267680 3 CG2R61 CG311 CG321 CG301 9 0.000000 0.167360 3 CG2R61 CG311 CG321 HGA2 9 0.000000 0.000000 3 CG331 CG311 CG321 CG301 9 0.000000 0.836800 3 CG331 CG311 CG321 HGA2 9 0.000000 0.836800 3 HGA1 CG311 CG321 CG301 9 0.000000 0.815880 3 HGA1 CG311 CG321 HGA2 9 0.000000 0.815880 3 CG2R61 CG311 CG331 HGA3 9 0.000000 0.167360 3 CG321 CG311 CG331 HGA3 9 0.000000 0.836800 3 HGA1 CG311 CG331 HGA3 9 0.000000 0.815880 3 CG2O3 CG314 CG321 SG311 9 0.000000 0.836800 3 CG2O3 CG314 CG321 HGA2 9 0.000000 0.836800 3 NG3P3 CG314 CG321 SG311 9 0.000000 0.836800 3 NG3P3 CG314 CG321 HGA2 9 0.000000 0.836800 3 HGA1 CG314 CG321 SG311 9 0.000000 0.815880 3 HGA1 CG314 CG321 HGA2 9 0.000000 0.815880 3 CG2O3 CG314 NG3P3 HGP2 9 0.000000 0.418400 3 CG321 CG314 NG3P3 HGP2 9 0.000000 0.418400 3 HGA1 CG314 NG3P3 HGP2 9 0.000000 0.418400 3 CG2DC1 CG321 CG321 CG324 9 0.000000 0.794960 3 CG2DC1 CG321 CG321 HGA2 9 0.000000 0.794960 3 CG2O1 CG321 CG321 CG321 9 0.000000 0.815880 3 CG2O1 CG321 CG321 HGA2 9 0.000000 0.815880 3 CG321 CG321 CG321 NG2S0 9 0.000000 0.836800 3 CG321 CG321 CG321 HGA2 9 0.000000 0.815880 3 CG324 CG321 CG321 HGA2 9 0.000000 0.815880 3 NG2R53 CG321 CG321 NG2S1 9 0.000000 0.794960 3 NG2R53 CG321 CG321 HGA2 9 0.000000 0.815880 3 NG2S0 CG321 CG321 HGA2 9 0.000000 0.815880 3 NG2S1 CG321 CG321 HGA2 9 0.000000 0.815880 3 HGA2 CG321 CG321 HGA2 9 0.000000 0.920480 3 CG321 CG321 CG324 NG2P1 9 0.000000 0.815880 3 CG321 CG321 CG324 HGA2 9 0.000000 0.815880 3 HGA2 CG321 CG324 NG2P1 9 0.000000 0.815880 3 HGA2 CG321 CG324 HGA2 9 0.000000 0.815880 3 NG301 CG321 CG331 HGA3 9 0.000000 0.669440 3 HGA2 CG321 CG331 HGA3 9 0.000000 0.669440 3 CG321 CG321 NG2R53 CG2R53 9 0.000000 0.000000 1 HGA2 CG321 NG2R53 CG2R53 9 0.000000 0.000000 1 CG321 CG321 NG2S0 CG2O1 9 0.000000 7.531200 1 HGA2 CG321 NG2S0 CG2O1 9 0.000000 0.000000 3 CG321 CG321 NG2S1 CG2O1 9 0.000000 7.531200 1 CG321 CG321 NG2S1 HGP1 9 0.000000 0.000000 1 HGA2 CG321 NG2S1 CG2O1 9 0.000000 0.000000 3 HGA2 CG321 NG2S1 HGP1 9 0.000000 0.000000 3 CG331 CG321 NG301 CG2R61 9 180.000000 10.460000 1 CG331 CG321 NG301 CG2R61 9 0.000000 6.276000 2 CG331 CG321 NG301 CG2R61 9 0.000000 2.092000 3 CG331 CG321 NG301 CG301 9 180.000000 5.941280 1 CG331 CG321 NG301 CG301 9 0.000000 3.430880 2 CG331 CG321 NG301 CG301 9 0.000000 4.267680 3 HGA2 CG321 NG301 CG2R61 9 180.000000 0.000000 3 HGA2 CG321 NG301 CG301 9 0.000000 0.418400 3 CG314 CG321 SG311 CG3C51 9 0.000000 0.815880 3 HGA2 CG321 SG311 CG3C51 9 0.000000 1.171520 3 CG321 CG324 NG2P1 CG2DC2 9 0.000000 2.552240 1 CG321 CG324 NG2P1 CG2DC2 9 180.000000 2.594080 2 CG321 CG324 NG2P1 CG2DC2 9 0.000000 1.046000 3 CG321 CG324 NG2P1 CG2DC2 9 0.000000 2.510400 4 CG321 CG324 NG2P1 CG2DC2 9 0.000000 1.046000 6 CG321 CG324 NG2P1 CG324 9 180.000000 0.000000 6 HGA2 CG324 NG2P1 CG2DC2 9 180.000000 0.627600 3 HGA2 CG324 NG2P1 CG324 9 180.000000 0.000000 6 HGA3 CG331 NG2S0 CG2O1 9 0.000000 0.000000 3 HGA3 CG331 NG2S0 CG321 9 0.000000 1.757280 3 CG2R53 CG3C51 CG3C52 CG2R53 9 0.000000 0.000000 3 CG2R53 CG3C51 CG3C52 HGA2 9 0.000000 0.000000 3 SG311 CG3C51 CG3C52 CG2R53 9 180.000000 2.510400 3 SG311 CG3C51 CG3C52 HGA2 9 180.000000 0.627600 3 HGA1 CG3C51 CG3C52 CG2R53 9 0.000000 0.000000 3 HGA1 CG3C51 CG3C52 HGA2 9 0.000000 0.794960 3 HGA1 CG3C51 SG311 CG321 9 0.000000 1.171520 3 [ dihedraltypes ] ; 'improper' dihedrals ; i j k l func phi0 kphi CG2DC2 CG2DC1 CG2DC1 NG2P1 2 0.000000 1004.160000 CG2O1 CG2R61 NG2S0 OG2D1 2 0.000000 1004.160000 CG2O1 CG321 NG2S1 OG2D1 2 0.000000 1004.160000 CG2O3 OG2D2 OG2D2 CG314 2 0.000000 803.328000 CG2R53 CG3C51 NG2R53 OG2D1 2 0.000000 753.120000 CG2R53 CG3C52 NG2R53 OG2D1 2 0.000000 753.120000 PDB structure file ATOM 1 C1 ATT B 225 20.808 4.063 35.305 1.00 0.00 C ATOM 2 C2 ATT B 225 22.116 3.969 35.007 1.00 0.00 C ATOM 3 C3 ATT B 225 22.976 2.958 35.568 1.00 0.00 C ATOM 4 N4 ATT B 225 24.263 3.011 35.572 1.00 0.00 N ATOM 5 C5 ATT B 225 24.957 4.134 34.967 1.00 0.00 C ATOM 6 C6 ATT B 225 24.195 4.771 33.795 1.00 0.00 C ATOM 7 C7 ATT B 225 22.782 5.115 34.300 1.00 0.00 C ATOM 8 C8 ATT B 225 25.151 1.876 35.817 1.00 0.00 C ATOM 9 C9 ATT B 225 24.458 0.584 35.359 1.00 0.00 C ATOM 10 C10 ATT B 225 23.077 0.556 36.015 1.00 0.00 C ATOM 11 C11 ATT B 225 22.216 1.789 35.974 1.00 0.00 C ATOM 12 C12 ATT B 225 20.920 1.870 36.335 1.00 0.00 C ATOM 13 C13 ATT B 225 20.260 3.163 36.299 1.00 0.00 C ATOM 14 C14 ATT B 225 19.025 3.388 36.774 1.00 0.00 C ATOM 15 C15 ATT B 225 18.321 2.337 37.484 1.00 0.00 C ATOM 16 C16 ATT B 225 18.713 1.033 37.338 1.00 0.00 C ATOM 17 C17 ATT B 225 20.025 0.712 36.681 1.00 0.00 C ATOM 18 C18 ATT B 225 19.663 -0.081 35.424 1.00 0.00 C ATOM 19 C19 ATT B 225 20.672 -0.267 37.673 1.00 0.00 C ATOM 20 C20 ATT B 225 17.817 0.095 37.808 1.00 0.00 C ATOM 21 C21 ATT B 225 16.705 0.402 38.573 1.00 0.00 C ATOM 22 C22 ATT B 225 16.512 1.729 38.892 1.00 0.00 C ATOM 23 C23 ATT B 225 17.273 2.705 38.308 1.00 0.00 C ATOM 24 C24 ATT B 225 15.425 2.230 39.795 1.00 0.00 C ATOM 25 C25 ATT B 225 14.644 1.029 40.336 1.00 0.00 C ATOM 26 C26 ATT B 225 14.584 -0.266 39.495 1.00 0.00 C ATOM 27 N27 ATT B 225 15.975 -0.586 39.249 1.00 0.00 N ATOM 28 C28 ATT B 225 16.319 -1.979 39.058 1.00 0.00 C ATOM 29 C29 ATT B 225 16.041 -2.506 37.655 1.00 0.00 C ATOM 30 C30 ATT B 225 13.719 -0.043 38.246 1.00 0.00 C ATOM 31 C31 ATT B 225 13.930 -1.313 40.417 1.00 0.00 C ATOM 32 C32 ATT B 225 14.516 3.122 38.929 1.00 0.00 C ATOM 33 C33 ATT B 225 18.324 4.621 36.439 1.00 0.00 C ATOM 34 C34 ATT B 225 17.453 4.716 35.380 1.00 0.00 C ATOM 35 C35 ATT B 225 16.900 5.944 35.082 1.00 0.00 C ATOM 36 C36 ATT B 225 17.138 7.026 35.886 1.00 0.00 C ATOM 37 C37 ATT B 225 17.865 6.911 37.045 1.00 0.00 C ATOM 38 C38 ATT B 225 18.522 5.709 37.238 1.00 0.00 C ATOM 39 C39 ATT B 225 17.219 3.622 34.412 1.00 0.00 C ATOM 40 O40 ATT B 225 18.141 3.193 33.725 1.00 0.00 O ATOM 41 N41 ATT B 225 15.943 3.197 34.259 1.00 0.00 N ATOM 42 C42 ATT B 225 14.846 3.578 35.100 1.00 0.00 C ATOM 43 C43 ATT B 225 15.658 2.152 33.294 1.00 0.00 C ATOM 44 C44 ATT B 225 15.528 0.849 34.084 1.00 0.00 C ATOM 45 C45 ATT B 225 14.129 0.247 34.273 1.00 0.00 C ATOM 46 C46 ATT B 225 13.484 0.094 32.930 1.00 0.00 C ATOM 47 O47 ATT B 225 14.065 -0.214 31.885 1.00 0.00 O ATOM 48 N48 ATT B 225 12.192 0.422 33.018 1.00 0.00 N ATOM 49 C49 ATT B 225 11.223 0.226 31.985 1.00 0.00 C ATOM 50 C50 ATT B 225 10.051 1.206 32.126 1.00 0.00 C ATOM 51 N51 ATT B 225 9.123 1.108 31.046 1.00 0.00 N ATOM 52 C52 ATT B 225 9.181 2.020 29.998 1.00 0.00 C ATOM 53 O53 ATT B 225 9.731 3.117 30.067 1.00 0.00 O ATOM 54 C54 ATT B 225 8.369 1.370 28.873 1.00 0.00 C ATOM 55 C55 ATT B 225 7.673 0.204 29.543 1.00 0.00 C ATOM 56 C56 ATT B 225 8.153 0.131 30.995 1.00 0.00 C ATOM 57 O57 ATT B 225 8.054 -0.889 31.687 1.00 0.00 O ATOM 58 S58 ATT B 225 8.269 -1.332 28.776 1.00 0.00 S ATOM 59 C59 ATT B 225 7.096 -2.633 29.245 1.00 0.00 C ATOM 60 CA ATT B 225 5.703 -2.448 28.625 1.00 0.00 C ATOM 61 C ATT B 225 4.531 -3.327 28.919 1.00 0.00 C ATOM 62 O ATT B 225 3.633 -3.448 28.082 1.00 0.00 O ATOM 63 H63 ATT B 225 20.308 4.978 34.948 1.00 0.00 H ATOM 64 H64 ATT B 225 25.854 3.739 34.477 1.00 0.00 H ATOM 65 H65 ATT B 225 25.242 4.872 35.724 1.00 0.00 H ATOM 66 H66 ATT B 225 24.731 5.664 33.413 1.00 0.00 H ATOM 67 H67 ATT B 225 24.084 4.084 32.927 1.00 0.00 H ATOM 68 H68 ATT B 225 22.165 5.512 33.472 1.00 0.00 H ATOM 69 H69 ATT B 225 22.920 5.939 35.023 1.00 0.00 H ATOM 70 H70 ATT B 225 26.094 1.961 35.259 1.00 0.00 H ATOM 71 H71 ATT B 225 25.383 1.805 36.889 1.00 0.00 H ATOM 72 H72 ATT B 225 25.043 -0.338 35.594 1.00 0.00 H ATOM 73 H73 ATT B 225 24.360 0.731 34.264 1.00 0.00 H ATOM 74 H74 ATT B 225 23.186 0.151 37.040 1.00 0.00 H ATOM 75 H75 ATT B 225 22.489 -0.262 35.532 1.00 0.00 H ATOM 76 H76 ATT B 225 19.207 0.538 34.617 1.00 0.00 H ATOM 77 H77 ATT B 225 20.521 -0.547 34.896 1.00 0.00 H ATOM 78 H78 ATT B 225 18.916 -0.884 35.599 1.00 0.00 H ATOM 79 H79 ATT B 225 20.891 0.242 38.644 1.00 0.00 H ATOM 80 H80 ATT B 225 21.534 -0.770 37.180 1.00 0.00 H ATOM 81 H81 ATT B 225 20.004 -1.096 37.977 1.00 0.00 H ATOM 82 H82 ATT B 225 18.005 -0.913 37.494 1.00 0.00 H ATOM 83 H83 ATT B 225 17.034 3.760 38.369 1.00 0.00 H ATOM 84 H84 ATT B 225 15.948 2.772 40.609 1.00 0.00 H ATOM 85 H85 ATT B 225 13.595 1.330 40.511 1.00 0.00 H ATOM 86 H86 ATT B 225 15.115 0.764 41.311 1.00 0.00 H ATOM 87 H87 ATT B 225 17.403 -2.101 39.299 1.00 0.00 H ATOM 88 H88 ATT B 225 15.874 -2.744 39.731 1.00 0.00 H ATOM 89 H89 ATT B 225 15.921 -1.703 36.895 1.00 0.00 H ATOM 90 H90 ATT B 225 16.905 -3.069 37.245 1.00 0.00 H ATOM 91 H91 ATT B 225 15.185 -3.215 37.681 1.00 0.00 H ATOM 92 H92 ATT B 225 12.687 0.267 38.528 1.00 0.00 H ATOM 93 H93 ATT B 225 13.565 -1.080 37.882 1.00 0.00 H ATOM 94 H94 ATT B 225 14.237 0.623 37.522 1.00 0.00 H ATOM 95 H95 ATT B 225 12.904 -1.020 40.727 1.00 0.00 H ATOM 96 H96 ATT B 225 14.534 -1.460 41.341 1.00 0.00 H ATOM 97 H97 ATT B 225 13.935 -2.306 39.931 1.00 0.00 H ATOM 98 H98 ATT B 225 13.479 3.049 39.334 1.00 0.00 H ATOM 99 H99 ATT B 225 14.426 2.733 37.894 1.00 0.00 H ATOM 100 0H10 ATT B 225 14.956 4.147 38.980 1.00 0.00 H ATOM 101 1H10 ATT B 225 16.262 6.129 34.235 1.00 0.00 H ATOM 102 2H10 ATT B 225 16.633 7.927 35.555 1.00 0.00 H ATOM 103 3H10 ATT B 225 18.158 7.821 37.546 1.00 0.00 H ATOM 104 4H10 ATT B 225 19.279 5.656 38.013 1.00 0.00 H ATOM 105 5H10 ATT B 225 14.123 4.228 34.559 1.00 0.00 H ATOM 106 6H10 ATT B 225 14.460 2.634 35.542 1.00 0.00 H ATOM 107 7H10 ATT B 225 15.242 4.075 36.012 1.00 0.00 H ATOM 108 8H10 ATT B 225 16.494 2.089 32.570 1.00 0.00 H ATOM 109 9H10 ATT B 225 14.771 2.398 32.670 1.00 0.00 H ATOM 110 0H11 ATT B 225 16.146 0.039 33.636 1.00 0.00 H ATOM 111 1H11 ATT B 225 15.971 0.982 35.097 1.00 0.00 H ATOM 112 2H11 ATT B 225 13.469 0.846 34.932 1.00 0.00 H ATOM 113 3H11 ATT B 225 14.129 -0.767 34.723 1.00 0.00 H ATOM 114 4H11 ATT B 225 11.887 0.766 33.904 1.00 0.00 H ATOM 115 5H11 ATT B 225 11.804 0.605 31.116 1.00 0.00 H ATOM 116 6H11 ATT B 225 10.802 -0.797 31.877 1.00 0.00 H ATOM 117 7H11 ATT B 225 9.631 0.910 33.114 1.00 0.00 H ATOM 118 8H11 ATT B 225 10.469 2.230 32.203 1.00 0.00 H ATOM 119 9H11 ATT B 225 7.665 2.075 28.409 1.00 0.00 H ATOM 120 0H12 ATT B 225 9.090 1.140 28.073 1.00 0.00 H ATOM 121 1H12 ATT B 225 6.579 0.314 29.471 1.00 0.00 H ATOM 122 2H12 ATT B 225 7.011 -2.780 30.345 1.00 0.00 H ATOM 123 3H12 ATT B 225 7.535 -3.626 28.998 1.00 0.00 H ATOM 124 HA ATT B 225 5.431 -1.496 29.063 1.00 0.00 H ATOM 125 N ATT B 225 5.857 -2.259 27.215 1.00 0.00 N ATOM 126 HN ATT B 225 6.019 -3.103 26.713 1.00 0.00 H