/usr/share/gromacs/top/amber96.ff/aminoacids.rtp is in gromacs-data 2018.1-1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154 1155 1156 1157 1158 1159 1160 1161 1162 1163 1164 1165 1166 1167 1168 1169 1170 1171 1172 1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 1211 1212 1213 1214 1215 1216 1217 1218 1219 1220 1221 1222 1223 1224 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1236 1237 1238 1239 1240 1241 1242 1243 1244 1245 1246 1247 1248 1249 1250 1251 1252 1253 1254 1255 1256 1257 1258 1259 1260 1261 1262 1263 1264 1265 1266 1267 1268 1269 1270 1271 1272 1273 1274 1275 1276 1277 1278 1279 1280 1281 1282 1283 1284 1285 1286 1287 1288 1289 1290 1291 1292 1293 1294 1295 1296 1297 1298 1299 1300 1301 1302 1303 1304 1305 1306 1307 1308 1309 1310 1311 1312 1313 1314 1315 1316 1317 1318 1319 1320 1321 1322 1323 1324 1325 1326 1327 1328 1329 1330 1331 1332 1333 1334 1335 1336 1337 1338 1339 1340 1341 1342 1343 1344 1345 1346 1347 1348 1349 1350 1351 1352 1353 1354 1355 1356 1357 1358 1359 1360 1361 1362 1363 1364 1365 1366 1367 1368 1369 1370 1371 1372 1373 1374 1375 1376 1377 1378 1379 1380 1381 1382 1383 1384 1385 1386 1387 1388 1389 1390 1391 1392 1393 1394 1395 1396 1397 1398 1399 1400 1401 1402 1403 1404 1405 1406 1407 1408 1409 1410 1411 1412 1413 1414 1415 1416 1417 1418 1419 1420 1421 1422 1423 1424 1425 1426 1427 1428 1429 1430 1431 1432 1433 1434 1435 1436 1437 1438 1439 1440 1441 1442 1443 1444 1445 1446 1447 1448 1449 1450 1451 1452 1453 1454 1455 1456 1457 1458 1459 1460 1461 1462 1463 1464 1465 1466 1467 1468 1469 1470 1471 1472 1473 1474 1475 1476 1477 1478 1479 1480 1481 1482 1483 1484 1485 1486 1487 1488 1489 1490 1491 1492 1493 1494 1495 1496 1497 1498 1499 1500 1501 1502 1503 1504 1505 1506 1507 1508 1509 1510 1511 1512 1513 1514 1515 1516 1517 1518 1519 1520 1521 1522 1523 1524 1525 1526 1527 1528 1529 1530 1531 1532 1533 1534 1535 1536 1537 1538 1539 1540 1541 1542 1543 1544 1545 1546 1547 1548 1549 1550 1551 1552 1553 1554 1555 1556 1557 1558 1559 1560 1561 1562 1563 1564 1565 1566 1567 1568 1569 1570 1571 1572 1573 1574 1575 1576 1577 1578 1579 1580 1581 1582 1583 1584 1585 1586 1587 1588 1589 1590 1591 1592 1593 1594 1595 1596 1597 1598 1599 1600 1601 1602 1603 1604 1605 1606 1607 1608 1609 1610 1611 1612 1613 1614 1615 1616 1617 1618 1619 1620 1621 1622 1623 1624 1625 1626 1627 1628 1629 1630 1631 1632 1633 1634 1635 1636 1637 1638 1639 1640 1641 1642 1643 1644 1645 1646 1647 1648 1649 1650 1651 1652 1653 1654 1655 1656 1657 1658 1659 1660 1661 1662 1663 1664 1665 1666 1667 1668 1669 1670 1671 1672 1673 1674 1675 1676 1677 1678 1679 1680 1681 1682 1683 1684 1685 1686 1687 1688 1689 1690 1691 1692 1693 1694 1695 1696 1697 1698 1699 1700 1701 1702 1703 1704 1705 1706 1707 1708 1709 1710 1711 1712 1713 1714 1715 1716 1717 1718 1719 1720 1721 1722 1723 1724 1725 1726 1727 1728 1729 1730 1731 1732 1733 1734 1735 1736 1737 1738 1739 1740 1741 1742 1743 1744 1745 1746 1747 1748 1749 1750 1751 1752 1753 1754 1755 1756 1757 1758 1759 1760 1761 1762 1763 1764 1765 1766 1767 1768 1769 1770 1771 1772 1773 1774 1775 1776 1777 1778 1779 1780 1781 1782 1783 1784 1785 1786 1787 1788 1789 1790 1791 1792 1793 1794 1795 1796 1797 1798 1799 1800 1801 1802 1803 1804 1805 1806 1807 1808 1809 1810 1811 1812 1813 1814 1815 1816 1817 1818 1819 1820 1821 1822 1823 1824 1825 1826 1827 1828 1829 1830 1831 1832 1833 1834 1835 1836 1837 1838 1839 1840 1841 1842 1843 1844 1845 1846 1847 1848 1849 1850 1851 1852 1853 1854 1855 1856 1857 1858 1859 1860 1861 1862 1863 1864 1865 1866 1867 1868 1869 1870 1871 1872 1873 1874 1875 1876 1877 1878 1879 1880 1881 1882 1883 1884 1885 1886 1887 1888 1889 1890 1891 1892 1893 1894 1895 1896 1897 1898 1899 1900 1901 1902 1903 1904 1905 1906 1907 1908 1909 1910 1911 1912 1913 1914 1915 1916 1917 1918 1919 1920 1921 1922 1923 1924 1925 1926 1927 1928 1929 1930 1931 1932 1933 1934 1935 1936 1937 1938 1939 1940 1941 1942 1943 1944 1945 1946 1947 1948 1949 1950 1951 1952 1953 1954 1955 1956 1957 1958 1959 1960 1961 1962 1963 1964 1965 1966 1967 1968 1969 1970 1971 1972 1973 1974 1975 1976 1977 1978 1979 1980 1981 1982 1983 1984 1985 1986 1987 1988 1989 1990 1991 1992 1993 1994 1995 1996 1997 1998 1999 2000 2001 2002 2003 2004 2005 2006 2007 2008 2009 2010 2011 2012 2013 2014 2015 2016 2017 2018 2019 2020 2021 2022 2023 2024 2025 2026 2027 2028 2029 2030 2031 2032 2033 2034 2035 2036 2037 2038 2039 2040 2041 2042 2043 2044 2045 2046 2047 2048 2049 2050 2051 2052 2053 2054 2055 2056 2057 2058 2059 2060 2061 2062 2063 2064 2065 2066 2067 2068 2069 2070 2071 2072 2073 2074 2075 2076 2077 2078 2079 2080 2081 2082 2083 2084 2085 2086 2087 2088 2089 2090 2091 2092 2093 2094 2095 2096 2097 2098 2099 2100 2101 2102 2103 2104 2105 2106 2107 2108 2109 2110 2111 2112 2113 2114 2115 2116 2117 2118 2119 2120 2121 2122 2123 2124 2125 2126 2127 2128 2129 2130 2131 2132 2133 2134 2135 2136 2137 2138 2139 2140 2141 2142 2143 2144 2145 2146 2147 2148 2149 2150 2151 2152 2153 2154 2155 2156 2157 2158 2159 2160 2161 2162 2163 2164 2165 2166 2167 2168 2169 2170 2171 2172 2173 2174 2175 2176 2177 2178 2179 2180 2181 2182 2183 2184 2185 2186 2187 2188 2189 2190 2191 2192 2193 2194 2195 2196 2197 2198 2199 2200 2201 2202 2203 2204 2205 2206 2207 2208 2209 2210 2211 2212 2213 2214 2215 2216 2217 2218 2219 2220 2221 2222 2223 2224 2225 2226 2227 2228 2229 2230 2231 2232 2233 2234 2235 2236 2237 2238 2239 2240 2241 2242 2243 2244 2245 2246 2247 2248 2249 2250 2251 2252 2253 2254 2255 2256 2257 2258 2259 2260 2261 2262 2263 2264 2265 2266 2267 2268 2269 2270 2271 2272 2273 2274 2275 2276 2277 2278 2279 2280 2281 2282 2283 2284 2285 2286 2287 2288 2289 2290 2291 2292 2293 2294 2295 2296 2297 2298 2299 2300 2301 2302 2303 2304 2305 2306 2307 2308 2309 2310 2311 2312 2313 2314 2315 2316 2317 2318 2319 2320 2321 2322 2323 2324 2325 2326 2327 2328 2329 2330 2331 2332 2333 2334 2335 2336 2337 2338 2339 2340 2341 2342 2343 2344 2345 2346 2347 2348 2349 2350 2351 2352 2353 2354 2355 2356 2357 2358 2359 2360 2361 2362 2363 2364 2365 2366 2367 2368 2369 2370 2371 2372 2373 2374 2375 2376 2377 2378 2379 2380 2381 2382 2383 2384 2385 2386 2387 2388 2389 2390 2391 2392 2393 2394 2395 2396 2397 2398 2399 2400 2401 2402 2403 2404 2405 2406 2407 2408 2409 2410 2411 2412 2413 2414 2415 2416 2417 2418 2419 2420 2421 2422 2423 2424 2425 2426 2427 2428 2429 2430 2431 2432 2433 2434 2435 2436 2437 2438 2439 2440 2441 2442 2443 2444 2445 2446 2447 2448 2449 2450 2451 2452 2453 2454 2455 2456 2457 2458 2459 2460 2461 2462 2463 2464 2465 2466 2467 2468 2469 2470 2471 2472 2473 2474 2475 2476 2477 2478 2479 2480 2481 2482 2483 2484 2485 2486 2487 2488 2489 2490 2491 2492 2493 2494 2495 2496 2497 2498 2499 2500 2501 2502 2503 2504 2505 2506 2507 2508 2509 2510 2511 2512 2513 2514 2515 2516 2517 2518 2519 2520 2521 2522 2523 2524 2525 2526 2527 2528 2529 2530 2531 2532 2533 2534 2535 2536 2537 2538 2539 2540 2541 2542 2543 2544 2545 2546 2547 2548 2549 2550 2551 2552 2553 2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 2569 2570 2571 2572 2573 2574 2575 2576 2577 2578 2579 2580 2581 2582 2583 2584 2585 2586 2587 2588 2589 2590 2591 2592 2593 2594 2595 2596 2597 2598 2599 2600 2601 2602 2603 2604 2605 2606 2607 2608 2609 2610 2611 2612 2613 2614 2615 2616 2617 2618 2619 2620 2621 2622 2623 2624 2625 2626 2627 2628 2629 2630 2631 2632 2633 2634 2635 2636 2637 2638 2639 2640 2641 2642 2643 2644 2645 2646 2647 2648 2649 2650 2651 2652 2653 2654 2655 2656 2657 2658 2659 2660 2661 2662 2663 2664 2665 2666 2667 2668 2669 2670 2671 2672 2673 2674 2675 2676 2677 2678 2679 2680 2681 2682 2683 2684 2685 2686 2687 2688 2689 2690 2691 2692 2693 2694 2695 2696 2697 2698 2699 2700 2701 2702 2703 2704 2705 2706 2707 2708 2709 2710 2711 2712 2713 2714 2715 2716 2717 2718 2719 2720 2721 2722 2723 2724 2725 2726 2727 2728 2729 2730 2731 2732 2733 2734 2735 2736 2737 2738 2739 2740 2741 2742 2743 2744 2745 2746 2747 2748 2749 2750 2751 2752 2753 2754 2755 2756 2757 2758 2759 2760 2761 2762 2763 2764 2765 2766 2767 2768 2769 2770 2771 2772 2773 2774 2775 2776 2777 2778 2779 2780 2781 2782 2783 2784 2785 2786 2787 2788 2789 2790 2791 2792 2793 2794 2795 2796 2797 2798 2799 2800 2801 2802 2803 2804 2805 2806 2807 2808 2809 2810 2811 2812 2813 2814 2815 2816 2817 2818 2819 2820 2821 2822 2823 2824 2825 2826 2827 2828 2829 2830 2831 2832 2833 2834 2835 2836 2837 2838 2839 2840 2841 2842 2843 2844 2845 2846 2847 2848 2849 2850 2851 2852 2853 2854 2855 2856 2857 2858 2859 2860 2861 2862 2863 2864 2865 2866 2867 2868 2869 2870 2871 2872 2873 2874 2875 2876 2877 2878 2879 2880 2881 2882 2883 2884 2885 2886 2887 2888 2889 2890 2891 2892 2893 2894 2895 2896 2897 2898 2899 2900 2901 2902 2903 2904 2905 2906 2907 2908 2909 2910 2911 2912 2913 2914 2915 2916 2917 2918 2919 2920 2921 2922 2923 2924 2925 2926 2927 2928 2929 2930 2931 2932 2933 2934 2935 2936 2937 2938 2939 2940 2941 2942 2943 2944 2945 2946 2947 2948 2949 2950 2951 2952 2953 2954 2955 2956 2957 2958 2959 2960 2961 2962 2963 2964 2965 2966 2967 2968 2969 2970 2971 2972 2973 2974 2975 2976 2977 2978 2979 2980 2981 2982 2983 2984 2985 2986 2987 2988 2989 2990 2991 2992 2993 2994 2995 2996 2997 2998 2999 3000 3001 3002 3003 3004 3005 3006 3007 3008 3009 3010 3011 3012 3013 3014 3015 3016 3017 3018 3019 3020 3021 3022 3023 3024 3025 3026 3027 3028 3029 3030 3031 3032 3033 3034 3035 3036 3037 3038 3039 3040 3041 3042 3043 3044 3045 3046 3047 3048 3049 3050 3051 3052 3053 3054 3055 3056 3057 3058 3059 3060 3061 3062 3063 3064 3065 3066 3067 3068 3069 3070 3071 3072 3073 3074 3075 3076 3077 3078 3079 3080 3081 3082 3083 3084 3085 3086 3087 3088 3089 3090 3091 3092 3093 3094 3095 3096 3097 3098 3099 3100 3101 3102 3103 3104 3105 3106 3107 3108 3109 3110 3111 3112 3113 3114 3115 3116 3117 3118 3119 3120 3121 3122 3123 3124 3125 3126 3127 3128 3129 3130 3131 3132 3133 3134 3135 3136 3137 3138 3139 3140 3141 3142 3143 3144 3145 3146 3147 3148 3149 3150 3151 3152 3153 3154 3155 3156 3157 3158 3159 3160 3161 3162 3163 3164 3165 3166 3167 3168 3169 3170 3171 3172 3173 3174 3175 3176 3177 3178 3179 3180 3181 3182 3183 3184 3185 3186 3187 3188 3189 3190 3191 3192 3193 3194 3195 3196 3197 3198 3199 3200 3201 3202 3203 3204 3205 3206 3207 3208 3209 3210 3211 3212 3213 3214 3215 3216 3217 3218 3219 3220 3221 3222 3223 3224 3225 3226 3227 3228 3229 3230 3231 3232 3233 3234 3235 3236 3237 3238 3239 3240 3241 3242 3243 3244 3245 3246 3247 3248 3249 3250 3251 3252 3253 3254 3255 3256 3257 3258 3259 3260 3261 3262 3263 3264 3265 3266 3267 3268 3269 3270 3271 3272 3273 3274 3275 3276 3277 3278 3279 3280 3281 3282 3283 3284 3285 3286 3287 3288 3289 3290 3291 3292 3293 3294 3295 3296 3297 3298 3299 3300 3301 3302 3303 3304 3305 3306 3307 3308 3309 3310 3311 3312 3313 3314 3315 3316 3317 3318 3319 3320 3321 3322 3323 3324 3325 3326 3327 3328 3329 3330 3331 3332 3333 3334 3335 3336 3337 3338 3339 3340 3341 3342 3343 3344 3345 3346 3347 3348 3349 3350 3351 3352 3353 3354 3355 3356 3357 3358 3359 3360 3361 3362 3363 3364 3365 3366 3367 3368 3369 3370 3371 3372 3373 3374 3375 3376 3377 3378 3379 3380 3381 3382 3383 3384 3385 3386 3387 3388 3389 3390 3391 3392 3393 3394 3395 3396 3397 3398 3399 3400 3401 3402 3403 3404 3405 3406 3407 3408 3409 3410 3411 3412 3413 | [ bondedtypes ]
; Column 1 : default bondtype
; Column 2 : default angletype
; Column 3 : default proper dihedraltype
; Column 4 : default improper dihedraltype
; Column 5 : This controls the generation of dihedrals from the bonding.
; All possible dihedrals are generated automatically. A value of
; 1 here means that all these are retained. A value of
; 0 here requires generated dihedrals be removed if
; * there are any dihedrals on the same central atoms
; specified in the residue topology, or
; * there are other identical generated dihedrals
; sharing the same central atoms, or
; * there are other generated dihedrals sharing the
; same central bond that have fewer hydrogen atoms
; Column 6 : number of neighbors to exclude from non-bonded interactions
; Column 7 : 1 = generate 1,4 interactions between pairs of hydrogen atoms
; 0 = do not generate such
; Column 8 : 1 = remove proper dihedrals if found centered on the same
; bond as an improper dihedral
; 0 = do not generate such
; bonds angles dihedrals impropers all_dihedrals nrexcl HH14 RemoveDih
1 1 9 4 1 3 1 0
; now: water, ions, urea, terminal caps, AA's and terminal AA's
; tip3p
[ HOH ]
[ atoms ]
OW OW -0.834 0
HW1 HW 0.417 0
HW2 HW 0.417 0
[ bonds ]
OW HW1
OW HW2
; tip4p
[ HO4 ]
[ atoms ]
OW OW_tip4p 0.00 0
HW1 HW 0.52 0
HW2 HW 0.52 0
MW MW -1.04 0
[ bonds ]
OW HW1
OW HW2
[ IB+ ] ; big positive ion
[ atoms ]
IB IB 1.00000 1
[ CA ]
[ atoms ]
CA C0 2.00000 1
[ CL ]
[ atoms ]
CL Cl -1.00000 1
[ NA ]
[ atoms ]
NA Na 1.00000 1
[ MG ]
[ atoms ]
MG MG 2.00000 1
[ K ]
[ atoms ]
K K 1.00000 1
[ RB ]
[ atoms ]
RB Rb 1.00000 1
[ CS ]
[ atoms ]
CS Cs 1.00000 1
[ LI ]
[ atoms ]
LI Li 1.00000 1
[ ZN ]
[ atoms ]
ZN Zn 2.00000 1
[ URE ] ; urea added in by EJS, resp charges by Jim Caldwell
[ atoms ]
C C 0.880229 1
O O -0.613359 2
N1 N -0.923545 3
H11 H 0.395055 4
H12 H 0.395055 5
N2 N -0.923545 6
H21 H 0.395055 7
H22 H 0.395055 8
[ bonds ]
C N1
C N2
C O
N1 H11
N1 H12
N2 H21
N2 H22
[ impropers ]
N1 N2 C O
C H11 N1 H12
C H21 N2 H22
[ ACE ]
[ atoms ]
HH31 HC 0.11230 1
CH3 CT -0.36620 2
HH32 HC 0.11230 3
HH33 HC 0.11230 4
C C 0.59720 5
O O -0.56790 6
[ bonds ]
HH31 CH3
CH3 HH32
CH3 HH33
CH3 C
C O
[ impropers ]
CH3 +N C O
[ NME ]
[ atoms ]
N N -0.41570 1
H H 0.27190 2
CH3 CT -0.14900 3
HH31 H1 0.09760 4
HH32 H1 0.09760 5
HH33 H1 0.09760 6
[ bonds ]
N H
N CH3
CH3 HH31
CH3 HH32
CH3 HH33
-C N
[ impropers ]
-C CH3 N H
[ NHE ]
[ atoms ]
N N -0.46300 1
H1 H 0.23150 2
H2 H 0.23150 3
[ bonds ]
N H1
N H2
-C N
[ impropers ]
-C H1 N H2
[ NH2 ]
[ atoms ]
N N -0.46300 1
H1 H 0.23150 2
H2 H 0.23150 3
[ bonds ]
N H1
N H2
-C N
[ impropers ]
-C H1 N H2
; Next are non-terminal AA's
[ ALA ]
[ atoms ]
N N -0.41570 1
H H 0.27190 2
CA CT 0.03370 3
HA H1 0.08230 4
CB CT -0.18250 5
HB1 HC 0.06030 6
HB2 HC 0.06030 7
HB3 HC 0.06030 8
C C 0.59730 9
O O -0.56790 10
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB HB3
C O
-C N
[ impropers ]
-C CA N H
CA +N C O
[ GLY ]
[ atoms ]
N N -0.41570 1
H H 0.27190 2
CA CT -0.02520 3
HA1 H1 0.06980 4
HA2 H1 0.06980 5
C C 0.59730 6
O O -0.56790 7
[ bonds ]
N H
N CA
CA HA1
CA HA2
CA C
C O
-C N
[ impropers ]
-C CA N H
CA +N C O
[ SER ]
[ atoms ]
N N -0.41570 1
H H 0.27190 2
CA CT -0.02490 3
HA H1 0.08430 4
CB CT 0.21170 5
HB1 H1 0.03520 6
HB2 H1 0.03520 7
OG OH -0.65460 8
HG HO 0.42750 9
C C 0.59730 10
O O -0.56790 11
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB OG
OG HG
C O
-C N
[ impropers ]
-C CA N H
CA +N C O
[ THR ]
[ atoms ]
N N -0.41570 1
H H 0.27190 2
CA CT -0.03890 3
HA H1 0.10070 4
CB CT 0.36540 5
HB H1 0.00430 6
CG2 CT -0.24380 7
HG21 HC 0.06420 8
HG22 HC 0.06420 9
HG23 HC 0.06420 10
OG1 OH -0.67610 11
HG1 HO 0.41020 12
C C 0.59730 13
O O -0.56790 14
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB
CB CG2
CB OG1
CG2 HG21
CG2 HG22
CG2 HG23
OG1 HG1
C O
-C N
[ impropers ]
-C CA N H
CA +N C O
[ LEU ]
[ atoms ]
N N -0.41570 1
H H 0.27190 2
CA CT -0.05180 3
HA H1 0.09220 4
CB CT -0.11020 5
HB1 HC 0.04570 6
HB2 HC 0.04570 7
CG CT 0.35310 8
HG HC -0.03610 9
CD1 CT -0.41210 10
HD11 HC 0.10000 11
HD12 HC 0.10000 12
HD13 HC 0.10000 13
CD2 CT -0.41210 14
HD21 HC 0.10000 15
HD22 HC 0.10000 16
HD23 HC 0.10000 17
C C 0.59730 18
O O -0.56790 19
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG HG
CG CD1
CG CD2
CD1 HD11
CD1 HD12
CD1 HD13
CD2 HD21
CD2 HD22
CD2 HD23
C O
-C N
[ impropers ]
-C CA N H
CA +N C O
[ ILE ]
[ atoms ]
N N -0.41570 1
H H 0.27190 2
CA CT -0.05970 3
HA H1 0.08690 4
CB CT 0.13030 5
HB HC 0.01870 6
CG2 CT -0.32040 7
HG21 HC 0.08820 8
HG22 HC 0.08820 9
HG23 HC 0.08820 10
CG1 CT -0.04300 11
HG11 HC 0.02360 12
HG12 HC 0.02360 13
CD CT -0.06600 14
HD1 HC 0.01860 15
HD2 HC 0.01860 16
HD3 HC 0.01860 17
C C 0.59730 18
O O -0.56790 19
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB
CB CG2
CB CG1
CG2 HG21
CG2 HG22
CG2 HG23
CG1 HG11
CG1 HG12
CG1 CD
CD HD1
CD HD2
CD HD3
C O
-C N
[ impropers ]
-C CA N H
CA +N C O
[ VAL ]
[ atoms ]
N N -0.41570 1
H H 0.27190 2
CA CT -0.08750 3
HA H1 0.09690 4
CB CT 0.29850 5
HB HC -0.02970 6
CG1 CT -0.31920 7
HG11 HC 0.07910 8
HG12 HC 0.07910 9
HG13 HC 0.07910 10
CG2 CT -0.31920 11
HG21 HC 0.07910 12
HG22 HC 0.07910 13
HG23 HC 0.07910 14
C C 0.59730 15
O O -0.56790 16
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB
CB CG1
CB CG2
CG1 HG11
CG1 HG12
CG1 HG13
CG2 HG21
CG2 HG22
CG2 HG23
C O
-C N
[ impropers ]
-C CA N H
CA +N C O
[ ASN ]
[ atoms ]
N N -0.41570 1
H H 0.27190 2
CA CT 0.01430 3
HA H1 0.10480 4
CB CT -0.20410 5
HB1 HC 0.07970 6
HB2 HC 0.07970 7
CG C 0.71300 8
OD1 O -0.59310 9
ND2 N -0.91910 10
HD21 H 0.41960 11
HD22 H 0.41960 12
C C 0.59730 13
O O -0.56790 14
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG OD1
CG ND2
ND2 HD21
ND2 HD22
C O
-C N
[ impropers ]
-C CA N H
CA +N C O
CB ND2 CG OD1
CG HD21 ND2 HD22
[ GLN ]
[ atoms ]
N N -0.41570 1
H H 0.27190 2
CA CT -0.00310 3
HA H1 0.08500 4
CB CT -0.00360 5
HB1 HC 0.01710 6
HB2 HC 0.01710 7
CG CT -0.06450 8
HG1 HC 0.03520 9
HG2 HC 0.03520 10
CD C 0.69510 11
OE1 O -0.60860 12
NE2 N -0.94070 13
HE21 H 0.42510 14
HE22 H 0.42510 15
C C 0.59730 16
O O -0.56790 17
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG HG1
CG HG2
CG CD
CD OE1
CD NE2
NE2 HE21
NE2 HE22
C O
-C N
[ impropers ]
-C CA N H
CA +N C O
CG NE2 CD OE1
CD HE21 NE2 HE22
[ ARG ]
[ atoms ]
N N -0.34790 1
H H 0.27470 2
CA CT -0.26370 3
HA H1 0.15600 4
CB CT -0.00070 5
HB1 HC 0.03270 6
HB2 HC 0.03270 7
CG CT 0.03900 8
HG1 HC 0.02850 9
HG2 HC 0.02850 10
CD CT 0.04860 11
HD1 H1 0.06870 12
HD2 H1 0.06870 13
NE N2 -0.52950 14
HE H 0.34560 15
CZ CA 0.80760 16
NH1 N2 -0.86270 17
HH11 H 0.44780 18
HH12 H 0.44780 19
NH2 N2 -0.86270 20
HH21 H 0.44780 21
HH22 H 0.44780 22
C C 0.73410 23
O O -0.58940 24
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG HG1
CG HG2
CG CD
CD HD1
CD HD2
CD NE
NE HE
NE CZ
CZ NH1
CZ NH2
NH1 HH11
NH1 HH12
NH2 HH21
NH2 HH22
C O
-C N
[ impropers ]
-C CA N H
CA +N C O
NE NH1 CZ NH2
CD CZ NE HE
CZ HH11 NH1 HH12
CZ HH21 NH2 HH22
[ HID ]
[ atoms ]
N N -0.41570 1
H H 0.27190 2
CA CT 0.01880 3
HA H1 0.08810 4
CB CT -0.04620 5
HB1 HC 0.04020 6
HB2 HC 0.04020 7
CG CC -0.02660 8
ND1 NA -0.38110 9
HD1 H 0.36490 10
CE1 CR 0.20570 11
HE1 H5 0.13920 12
NE2 NB -0.57270 13
CD2 CV 0.12920 14
HD2 H4 0.11470 15
C C 0.59730 16
O O -0.56790 17
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG ND1
CG CD2
ND1 HD1
ND1 CE1
CE1 HE1
CE1 NE2
NE2 CD2
CD2 HD2
C O
-C N
[ impropers ]
-C CA N H
CA +N C O
CG CE1 ND1 HD1
CG NE2 CD2 HD2
ND1 NE2 CE1 HE1
ND1 CD2 CG CB
[ HIE ]
[ atoms ]
N N -0.41570 1
H H 0.27190 2
CA CT -0.05810 3
HA H1 0.13600 4
CB CT -0.00740 5
HB1 HC 0.03670 6
HB2 HC 0.03670 7
CG CC 0.18680 8
ND1 NB -0.54320 9
CE1 CR 0.16350 10
HE1 H5 0.14350 11
NE2 NA -0.27950 12
HE2 H 0.33390 13
CD2 CW -0.22070 14
HD2 H4 0.18620 15
C C 0.59730 16
O O -0.56790 17
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB2
CB HB1
CB CG
CG ND1
CG CD2
ND1 CE1
CE1 HE1
CE1 NE2
NE2 HE2
NE2 CD2
CD2 HD2
C O
-C N
[ impropers ]
-C CA N H
CA +N C O
CE1 CD2 NE2 HE2
CG NE2 CD2 HD2
ND1 NE2 CE1 HE1
ND1 CD2 CG CB
[ HIP ]
[ atoms ]
N N -0.34790 1
H H 0.27470 2
CA CT -0.13540 3
HA H1 0.12120 4
CB CT -0.04140 5
HB1 HC 0.08100 6
HB2 HC 0.08100 7
CG CC -0.00120 8
ND1 NA -0.15130 9
HD1 H 0.38660 10
CE1 CR -0.01700 11
HE1 H5 0.26810 12
NE2 NA -0.17180 13
HE2 H 0.39110 14
CD2 CW -0.11410 15
HD2 H4 0.23170 16
C C 0.73410 17
O O -0.58940 18
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG ND1
CG CD2
ND1 HD1
ND1 CE1
CE1 HE1
CE1 NE2
NE2 HE2
NE2 CD2
CD2 HD2
C O
-C N
[ impropers ]
-C CA N H
CA +N C O
CG CE1 ND1 HD1
CE1 CD2 NE2 HE2
CG NE2 CD2 HD2
ND1 NE2 CE1 HE1
ND1 CD2 CG CB
[ TRP ]
[ atoms ]
N N -0.41570 1
H H 0.27190 2
CA CT -0.02750 3
HA H1 0.11230 4
CB CT -0.00500 5
HB1 HC 0.03390 6
HB2 HC 0.03390 7
CG C* -0.14150 8
CD1 CW -0.16380 9
HD1 H4 0.20620 10
NE1 NA -0.34180 11
HE1 H 0.34120 12
CE2 CN 0.13800 13
CZ2 CA -0.26010 14
HZ2 HA 0.15720 15
CH2 CA -0.11340 16
HH2 HA 0.14170 17
CZ3 CA -0.19720 18
HZ3 HA 0.14470 19
CE3 CA -0.23870 20
HE3 HA 0.17000 21
CD2 CB 0.12430 22
C C 0.59730 23
O O -0.56790 24
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG CD1
CG CD2
CD1 HD1
CD1 NE1
NE1 HE1
NE1 CE2
CE2 CZ2
CE2 CD2
CZ2 HZ2
CZ2 CH2
CH2 HH2
CH2 CZ3
CZ3 HZ3
CZ3 CE3
CE3 HE3
CE3 CD2
C O
-C N
[ impropers ]
-C CA N H
CA +N C O
CD1 CE2 NE1 HE1
CE2 CH2 CZ2 HZ2
CZ2 CZ3 CH2 HH2
CH2 CE3 CZ3 HZ3
CZ3 CD2 CE3 HE3
CG NE1 CD1 HD1
CD1 CG CB CD2
[ PHE ]
[ atoms ]
N N -0.41570 1
H H 0.27190 2
CA CT -0.00240 3
HA H1 0.09780 4
CB CT -0.03430 5
HB1 HC 0.02950 6
HB2 HC 0.02950 7
CG CA 0.01180 8
CD1 CA -0.12560 9
HD1 HA 0.13300 10
CE1 CA -0.17040 11
HE1 HA 0.14300 12
CZ CA -0.10720 13
HZ HA 0.12970 14
CE2 CA -0.17040 15
HE2 HA 0.14300 16
CD2 CA -0.12560 17
HD2 HA 0.13300 18
C C 0.59730 19
O O -0.56790 20
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG CD1
CG CD2
CD1 HD1
CD1 CE1
CE1 HE1
CE1 CZ
CZ HZ
CZ CE2
CE2 HE2
CE2 CD2
CD2 HD2
C O
-C N
[ impropers ]
-C CA N H
CA +N C O
CG CE2 CD2 HD2
CZ CD2 CE2 HE2
CE1 CE2 CZ HZ
CD1 CZ CE1 HE1
CG CE1 CD1 HD1
CD1 CD2 CG CB
[ TYR ]
[ atoms ]
N N -0.41570 1
H H 0.27190 2
CA CT -0.00140 3
HA H1 0.08760 4
CB CT -0.01520 5
HB1 HC 0.02950 6
HB2 HC 0.02950 7
CG CA -0.00110 8
CD1 CA -0.19060 9
HD1 HA 0.16990 10
CE1 CA -0.23410 11
HE1 HA 0.16560 12
CZ C 0.32260 13
OH OH -0.55790 14
HH HO 0.39920 15
CE2 CA -0.23410 16
HE2 HA 0.16560 17
CD2 CA -0.19060 18
HD2 HA 0.16990 19
C C 0.59730 20
O O -0.56790 21
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG CD1
CG CD2
CD1 HD1
CD1 CE1
CE1 HE1
CE1 CZ
CZ OH
CZ CE2
OH HH
CE2 HE2
CE2 CD2
CD2 HD2
C O
-C N
[ impropers ]
-C CA N H
CA +N C O
CG CE2 CD2 HD2
CZ CD2 CE2 HE2
CD1 CZ CE1 HE1
CG CE1 CD1 HD1
CD1 CD2 CG CB
CE1 CE2 CZ OH
[ GLU ]
[ atoms ]
N N -0.51630 1
H H 0.29360 2
CA CT 0.03970 3
HA H1 0.11050 4
CB CT 0.05600 5
HB1 HC -0.01730 6
HB2 HC -0.01730 7
CG CT 0.01360 8
HG1 HC -0.04250 9
HG2 HC -0.04250 10
CD C 0.80540 11
OE1 O2 -0.81880 12
OE2 O2 -0.81880 13
C C 0.53660 14
O O -0.58190 15
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG HG1
CG HG2
CG CD
CD OE1
CD OE2
C O
-C N
[ impropers ]
-C CA N H
CA +N C O
CG OE1 CD OE2
[ ASP ]
[ atoms ]
N N -0.51630 1
H H 0.29360 2
CA CT 0.03810 3
HA H1 0.08800 4
CB CT -0.03030 5
HB1 HC -0.01220 6
HB2 HC -0.01220 7
CG C 0.79940 8
OD1 O2 -0.80140 9
OD2 O2 -0.80140 10
C C 0.53660 11
O O -0.58190 12
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG OD1
CG OD2
C O
-C N
[ impropers ]
-C CA N H
CA +N C O
CB OD1 CG OD2
[ LYS ]
[ atoms ]
N N -0.34790 1
H H 0.27470 2
CA CT -0.24000 3
HA H1 0.14260 4
CB CT -0.00940 5
HB1 HC 0.03620 6
HB2 HC 0.03620 7
CG CT 0.01870 8
HG1 HC 0.01030 9
HG2 HC 0.01030 10
CD CT -0.04790 11
HD1 HC 0.06210 12
HD2 HC 0.06210 13
CE CT -0.01430 14
HE1 HP 0.11350 15
HE2 HP 0.11350 16
NZ N3 -0.38540 17
HZ1 H 0.34000 18
HZ2 H 0.34000 19
HZ3 H 0.34000 20
C C 0.73410 21
O O -0.58940 22
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG HG1
CG HG2
CG CD
CD HD1
CD HD2
CD CE
CE HE1
CE HE2
CE NZ
NZ HZ1
NZ HZ2
NZ HZ3
C O
-C N
[ impropers ]
-C CA N H
CA +N C O
[ ORN ] ; charges taken from amber99.prm of tinker 4.0
[ atoms ]
N N -0.34790 1
H H 0.27470 2
CA CT -0.24000 3
HA H1 0.14260 4
CB CT 0.00990 5
HB1 HC 0.03620 6
HB2 HC 0.03620 7
CG CT -0.02790 8
HG1 HC 0.06210 9
HG2 HC 0.06210 10
CD CT -0.01430 11
HD1 HP 0.11350 12
HD2 HP 0.11350 13
NE N3 -0.38540 14
HE1 H 0.34000 15
HE2 H 0.34000 16
HE3 H 0.34000 17
C C 0.73410 18
O O -0.58940 19
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG HG1
CG HG2
CG CD
CD HD1
CD HD2
CD NE
NE HE1
NE HE2
NE HE3
C O
-C N
[ impropers ]
-C CA N H
CA +N C O
[ DAB ] ; sidechain charges fit to maintain heavy atom charge group trend LYS -> ORN -> DAB
[ atoms ]
N N -0.34790 1
H H 0.27470 2
CA CT -0.24000 3
HA H1 0.14260 4
CB CT 0.02920 5
HB1 HC 0.07470 6
HB2 HC 0.07470 7
CG CT -0.01430 8
HG1 HP 0.11350 9
HG2 HP 0.11350 10
ND N3 -0.38540 11
HD1 H 0.34000 12
HD2 H 0.34000 13
HD3 H 0.34000 14
C C 0.73410 15
O O -0.58940 16
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG HG1
CG HG2
CG ND
ND HD1
ND HD2
ND HD3
C O
-C N
[ impropers ]
-C CA N H
CA +N C O
[ LYN ]
[ atoms ]
N N -0.41570 1
H H 0.27190 2
CA CT -0.07206 3
HA H1 0.09940 4
CB CT -0.04845 5
HB1 HC 0.03400 6
HB2 HC 0.03400 7
CG CT 0.06612 8
HG1 HC 0.01041 9
HG2 HC 0.01041 10
CD CT -0.03768 11
HD1 HC 0.01155 12
HD2 HC 0.01155 13
CE CT 0.32604 14
HE1 HP -0.03358 15
HE2 HP -0.03358 16
NZ N3 -1.03581 17
HZ1 H 0.38604 18
HZ2 H 0.38604 19
C C 0.59730 20
O O -0.56790 21
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG HG1
CG HG2
CG CD
CD HD1
CD HD2
CD CE
CE HE1
CE HE2
CE NZ
NZ HZ1
NZ HZ2
C O
-C N
[ impropers ]
-C CA N H
CA +N C O
[ PRO ]
[ atoms ]
N N -0.25480 1
CD CT 0.01920 2
HD1 H1 0.03910 3
HD2 H1 0.03910 4
CG CT 0.01890 5
HG1 HC 0.02130 6
HG2 HC 0.02130 7
CB CT -0.00700 8
HB1 HC 0.02530 9
HB2 HC 0.02530 10
CA CT -0.02660 11
HA H1 0.06410 12
C C 0.58960 13
O O -0.57480 14
[ bonds ]
N CD
N CA
CD HD1
CD HD2
CD CG
CG HG1
CG HG2
CG CB
CB HB1
CB HB2
CB CA
CA HA
CA C
C O
-C N
[ impropers ]
CA +N C O
-C CD N CA
[ HYP ] ; S D Mooney, P A Kollman & T E Klein (2002), Biopolymers 64, 63.
[ atoms ]
N N -0.25480 1
CD2 CT 0.05950 2
HD21 H1 0.07000 3
HD22 H1 0.07000 4
CG CT 0.04000 5
HG H1 0.04160 6
OD1 OH -0.61340 7
HD1 HO 0.38510 8
CB CT 0.02030 9
HB1 HC 0.04260 10
HB2 HC 0.04260 11
CA CT 0.00470 12
HA H1 0.07700 13
C C 0.58960 14
O O -0.57480 15
[ bonds ]
N CD2
N CA
CD2 HD21
CD2 HD22
CD2 CG
CG HG
CG OD1
CG CB
OD1 HD1
CB HB1
CB HB2
CB CA
CA HA
CA C
C O
-C N
[ impropers ]
CA +N C O
-C CD2 N CA
[ CYS ]
[ atoms ]
N N -0.41570 1
H H 0.27190 2
CA CT 0.02130 3
HA H1 0.11240 4
CB CT -0.12310 5
HB1 H1 0.11120 6
HB2 H1 0.11120 7
SG SH -0.31190 8
HG HS 0.19330 9
C C 0.59730 10
O O -0.56790 11
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB SG
SG HG
C O
-C N
[ impropers ]
-C CA N H
CA +N C O
[ CYM ]
[ atoms ]
N N -0.41570 1
H H 0.27190 2
CA CT -0.03510 3
HA H1 0.05080 4
CB CT -0.24130 5
HB1 H1 0.11220 6
HB2 H1 0.11220 7
SG SH -0.88440 8
C C 0.59730 9
O O -0.56790 10
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB SG
C O
-C N
[ impropers ]
-C CA N H
CA +N C O
[ CYX ]
[ atoms ]
N N -0.41570 1
H H 0.27190 2
CA CT 0.04290 3
HA H1 0.07660 4
CB CT -0.07900 5
HB1 H1 0.09100 6
HB2 H1 0.09100 7
SG S -0.10810 8
C C 0.59730 9
O O -0.56790 10
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB SG
C O
-C N
[ impropers ]
-C CA N H
CA +N C O
[ MET ]
[ atoms ]
N N -0.41570 1
H H 0.27190 2
CA CT -0.02370 3
HA H1 0.08800 4
CB CT 0.03420 5
HB1 HC 0.02410 6
HB2 HC 0.02410 7
CG CT 0.00180 8
HG1 H1 0.04400 9
HG2 H1 0.04400 10
SD S -0.27370 11
CE CT -0.05360 12
HE1 H1 0.06840 13
HE2 H1 0.06840 14
HE3 H1 0.06840 15
C C 0.59730 16
O O -0.56790 17
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG HG1
CG HG2
CG SD
SD CE
CE HE1
CE HE2
CE HE3
C O
-C N
[ impropers ]
-C CA N H
CA +N C O
; non-terminal acidic AA's
[ ASH ]
[ atoms ]
N N -0.41570 1
H H 0.27190 2
CA CT 0.03410 3
HA H1 0.08640 4
CB CT -0.03160 5
HB1 HC 0.04880 6
HB2 HC 0.04880 7
CG C 0.64620 8
OD1 O -0.55540 9
OD2 OH -0.63760 10
HD2 HO 0.47470 11
C C 0.59730 12
O O -0.56790 13
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG OD1
CG OD2
OD2 HD2
C O
-C N
[ impropers ]
-C CA N H
CA +N C O
CB OD1 CG OD2
[ GLH ]
[ atoms ]
N N -0.41570 1
H H 0.27190 2
CA CT 0.01450 3
HA H1 0.07790 4
CB CT -0.00710 5
HB1 HC 0.02560 6
HB2 HC 0.02560 7
CG CT -0.01740 8
HG1 HC 0.04300 9
HG2 HC 0.04300 10
CD C 0.68010 11
OE1 O -0.58380 12
OE2 OH -0.65110 13
HE2 HO 0.46410 14
C C 0.59730 15
O O -0.56790 16
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG HG1
CG HG2
CG CD
CD OE1
CD OE2
OE2 HE2
C O
-C N
[ impropers ]
-C CA N H
CA +N C O
CG OE1 CD OE2
; C-terminal AA's
[ CALA ]
[ atoms ]
N N -0.38210 1
H H 0.26810 2
CA CT -0.17470 3
HA H1 0.10670 4
CB CT -0.20930 5
HB1 HC 0.07640 6
HB2 HC 0.07640 7
HB3 HC 0.07640 8
C C 0.77310 9
OC1 O2 -0.80550 10
OC2 O2 -0.80550 11
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB HB3
C OC1
C OC2
-C N
[ impropers ]
-C CA N H
CA OC1 C OC2
[ CGLY ]
[ atoms ]
N N -0.38210 1
H H 0.26810 2
CA CT -0.24930 3
HA1 H1 0.10560 4
HA2 H1 0.10560 5
C C 0.72310 6
OC1 O2 -0.78550 7
OC2 O2 -0.78550 8
[ bonds ]
N H
N CA
CA HA1
CA HA2
CA C
C OC1
C OC2
-C N
[ impropers ]
-C CA N H
CA OC1 C OC2
[ CSER ]
[ atoms ]
N N -0.38210 1
H H 0.26810 2
CA CT -0.27220 3
HA H1 0.13040 4
CB CT 0.11230 5
HB1 H1 0.08130 6
HB2 H1 0.08130 7
OG OH -0.65140 8
HG HO 0.44740 9
C C 0.81130 10
OC1 O2 -0.81320 11
OC2 O2 -0.81320 12
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB OG
OG HG
C OC1
C OC2
-C N
[ impropers ]
-C CA N H
CA OC1 C OC2
[ CTHR ]
[ atoms ]
N N -0.38210 1
H H 0.26810 2
CA CT -0.24200 3
HA H1 0.12070 4
CB CT 0.30250 5
HB H1 0.00780 6
CG2 CT -0.18530 7
HG21 HC 0.05860 8
HG22 HC 0.05860 9
HG23 HC 0.05860 10
OG1 OH -0.64960 11
HG1 HO 0.41190 12
C C 0.78100 13
OC1 O2 -0.80440 14
OC2 O2 -0.80440 15
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB
CB CG2
CB OG1
CG2 HG21
CG2 HG22
CG2 HG23
OG1 HG1
C OC1
C OC2
-C N
[ impropers ]
-C CA N H
CA OC1 C OC2
[ CLEU ]
[ atoms ]
N N -0.38210 1
H H 0.26810 2
CA CT -0.28470 3
HA H1 0.13460 4
CB CT -0.24690 5
HB1 HC 0.09740 6
HB2 HC 0.09740 7
CG CT 0.37060 8
HG HC -0.03740 9
CD1 CT -0.41630 10
HD11 HC 0.10380 11
HD12 HC 0.10380 12
HD13 HC 0.10380 13
CD2 CT -0.41630 14
HD21 HC 0.10380 15
HD22 HC 0.10380 16
HD23 HC 0.10380 17
C C 0.83260 18
OC1 O2 -0.81990 19
OC2 O2 -0.81990 20
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG HG
CG CD1
CG CD2
CD1 HD11
CD1 HD12
CD1 HD13
CD2 HD21
CD2 HD22
CD2 HD23
C OC1
C OC2
-C N
[ impropers ]
-C CA N H
CA OC1 C OC2
[ CILE ]
[ atoms ]
N N -0.38210 1
H H 0.26810 2
CA CT -0.31000 3
HA H1 0.13750 4
CB CT 0.03630 5
HB HC 0.07660 6
CG2 CT -0.34980 7
HG21 HC 0.10210 8
HG22 HC 0.10210 9
HG23 HC 0.10210 10
CG1 CT -0.03230 11
HG11 HC 0.03210 12
HG12 HC 0.03210 13
CD CT -0.06990 14
HD1 HC 0.01960 15
HD2 HC 0.01960 16
HD3 HC 0.01960 17
C C 0.83430 18
OC1 O2 -0.81900 19
OC2 O2 -0.81900 20
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB
CB CG2
CB CG1
CG2 HG21
CG2 HG22
CG2 HG23
CG1 HG11
CG1 HG12
CG1 CD
CD HD1
CD HD2
CD HD3
C OC1
C OC2
-C N
[ impropers ]
-C CA N H
CA OC1 C OC2
[ CVAL ]
[ atoms ]
N N -0.38210 1
H H 0.26810 2
CA CT -0.34380 3
HA H1 0.14380 4
CB CT 0.19400 5
HB HC 0.03080 6
CG1 CT -0.30640 7
HG11 HC 0.08360 8
HG12 HC 0.08360 9
HG13 HC 0.08360 10
CG2 CT -0.30640 11
HG21 HC 0.08360 12
HG22 HC 0.08360 13
HG23 HC 0.08360 14
C C 0.83500 15
OC1 O2 -0.81730 16
OC2 O2 -0.81730 17
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB
CB CG1
CB CG2
CG1 HG11
CG1 HG12
CG1 HG13
CG2 HG21
CG2 HG22
CG2 HG23
C OC1
C OC2
-C N
[ impropers ]
-C CA N H
CA OC1 C OC2
[ CASN ]
[ atoms ]
N N -0.38210 1
H H 0.26810 2
CA CT -0.20800 3
HA H1 0.13580 4
CB CT -0.22990 5
HB1 HC 0.10230 6
HB2 HC 0.10230 7
CG C 0.71530 8
OD1 O -0.60100 9
ND2 N -0.90840 10
HD21 H 0.41500 11
HD22 H 0.41500 12
C C 0.80500 13
OC1 O2 -0.81470 14
OC2 O2 -0.81470 15
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG OD1
CG ND2
ND2 HD21
ND2 HD22
C OC1
C OC2
-C N
[ impropers ]
-C CA N H
CA OC1 C OC2
CB ND2 CG OD1
CG HD21 ND2 HD22
[ CGLN ]
[ atoms ]
N N -0.38210 1
H H 0.26810 2
CA CT -0.22480 3
HA H1 0.12320 4
CB CT -0.06640 5
HB1 HC 0.04520 6
HB2 HC 0.04520 7
CG CT -0.02100 8
HG1 HC 0.02030 9
HG2 HC 0.02030 10
CD C 0.70930 11
OE1 O -0.60980 12
NE2 N -0.95740 13
HE21 H 0.43040 14
HE22 H 0.43040 15
C C 0.77750 16
OC1 O2 -0.80420 17
OC2 O2 -0.80420 18
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG HG1
CG HG2
CG CD
CD OE1
CD NE2
NE2 HE21
NE2 HE22
C OC1
C OC2
-C N
[ impropers ]
-C CA N H
CA OC1 C OC2
CG NE2 CD OE1
CD HE21 NE2 HE22
[ CARG ]
[ atoms ]
N N -0.34810 1
H H 0.27640 2
CA CT -0.30680 3
HA H1 0.14470 4
CB CT -0.03740 5
HB1 HC 0.03710 6
HB2 HC 0.03710 7
CG CT 0.07440 8
HG1 HC 0.01850 9
HG2 HC 0.01850 10
CD CT 0.11140 11
HD1 H1 0.04680 12
HD2 H1 0.04680 13
NE N2 -0.55640 14
HE H 0.34790 15
CZ CA 0.83680 16
NH1 N2 -0.87370 17
HH11 H 0.44930 18
HH12 H 0.44930 19
NH2 N2 -0.87370 20
HH21 H 0.44930 21
HH22 H 0.44930 22
C C 0.85570 23
OC1 O2 -0.82660 24
OC2 O2 -0.82660 25
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG HG1
CG HG2
CG CD
CD HD1
CD HD2
CD NE
NE HE
NE CZ
CZ NH1
CZ NH2
NH1 HH11
NH1 HH12
NH2 HH21
NH2 HH22
C OC1
C OC2
-C N
[ impropers ]
-C CA N H
CA OC1 C OC2
NE NH1 CZ NH2
CD CZ NE HE
CZ HH11 NH1 HH12
CZ HH21 NH2 HH22
[ CHID ]
[ atoms ]
N N -0.38210 1
H H 0.26810 2
CA CT -0.17390 3
HA H1 0.11000 4
CB CT -0.10460 5
HB1 HC 0.05650 6
HB2 HC 0.05650 7
CG CC 0.02930 8
ND1 NA -0.38920 9
HD1 H 0.37550 10
CE1 CR 0.19250 11
HE1 H5 0.14180 12
NE2 NB -0.56290 13
CD2 CV 0.10010 14
HD2 H4 0.12410 15
C C 0.76150 16
OC1 O2 -0.80160 17
OC2 O2 -0.80160 18
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG ND1
CG CD2
ND1 HD1
ND1 CE1
CE1 HE1
CE1 NE2
NE2 CD2
CD2 HD2
C OC1
C OC2
-C N
[ impropers ]
-C CA N H
CA OC1 C OC2
CG CE1 ND1 HD1
CG NE2 CD2 HD2
ND1 NE2 CE1 HE1
ND1 CD2 CG CB
[ CHIE ]
[ atoms ]
N N -0.38210 1
H H 0.26810 2
CA CT -0.26990 3
HA H1 0.16500 4
CB CT -0.10680 5
HB1 HC 0.06200 6
HB2 HC 0.06200 7
CG CC 0.27240 8
ND1 NB -0.55170 9
CE1 CR 0.15580 10
HE1 H5 0.14480 11
NE2 NA -0.26700 12
HE2 H 0.33190 13
CD2 CW -0.25880 14
HD2 H4 0.19570 15
C C 0.79160 16
OC1 O2 -0.80650 17
OC2 O2 -0.80650 18
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG ND1
CG CD2
ND1 CE1
CE1 HE1
CE1 NE2
NE2 HE2
NE2 CD2
CD2 HD2
C OC1
C OC2
-C N
[ impropers ]
-C CA N H
CA OC1 C OC2
CE1 CD2 NE2 HE2
CG NE2 CD2 HD2
ND1 NE2 CE1 HE1
ND1 CD2 CG CB
[ CHIP ]
[ atoms ]
N N -0.34810 1
H H 0.27640 2
CA CT -0.14450 3
HA H1 0.11150 4
CB CT -0.08000 5
HB1 HC 0.08680 6
HB2 HC 0.08680 7
CG CC 0.02980 8
ND1 NA -0.15010 9
HD1 H 0.38830 10
CE1 CR -0.02510 11
HE1 H5 0.26940 12
NE2 NA -0.16830 13
HE2 H 0.39130 14
CD2 CW -0.12560 15
HD2 H4 0.23360 16
C C 0.80320 17
OC1 O2 -0.81770 18
OC2 O2 -0.81770 19
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG ND1
CG CD2
ND1 HD1
ND1 CE1
CE1 HE1
CE1 NE2
NE2 HE2
NE2 CD2
CD2 HD2
C OC1
C OC2
-C N
[ impropers ]
-C CA N H
CA OC1 C OC2
CG CE1 ND1 HD1
CE1 CD2 NE2 HE2
CG NE2 CD2 HD2
ND1 NE2 CE1 HE1
ND1 CD2 CG CB
[ CTRP ]
[ atoms ]
N N -0.38210 1
H H 0.26810 2
CA CT -0.20840 3
HA H1 0.12720 4
CB CT -0.07420 5
HB1 HC 0.04970 6
HB2 HC 0.04970 7
CG C* -0.07960 8
CD1 CW -0.18080 9
HD1 H4 0.20430 10
NE1 NA -0.33160 11
HE1 H 0.34130 12
CE2 CN 0.12220 13
CZ2 CA -0.25940 14
HZ2 HA 0.15670 15
CH2 CA -0.10200 16
HH2 HA 0.14010 17
CZ3 CA -0.22870 18
HZ3 HA 0.15070 19
CE3 CA -0.18370 20
HE3 HA 0.14910 21
CD2 CB 0.10780 22
C C 0.76580 23
OC1 O2 -0.80110 24
OC2 O2 -0.80110 25
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG CD1
CG CD2
CD1 HD1
CD1 NE1
NE1 HE1
NE1 CE2
CE2 CZ2
CE2 CD2
CZ2 HZ2
CZ2 CH2
CH2 HH2
CH2 CZ3
CZ3 HZ3
CZ3 CE3
CE3 HE3
CE3 CD2
C OC1
C OC2
-C N
[ impropers ]
-C CA N H
CA OC1 C OC2
CD1 CE2 NE1 HE1
CE2 CH2 CZ2 HZ2
CZ2 CZ3 CH2 HH2
CH2 CE3 CZ3 HZ3
CZ3 CD2 CE3 HE3
CG NE1 CD1 HD1
CD1 CG CB CD2
[ CPHE ]
[ atoms ]
N N -0.38210 1
H H 0.26810 2
CA CT -0.18250 3
HA H1 0.10980 4
CB CT -0.09590 5
HB1 HC 0.04430 6
HB2 HC 0.04430 7
CG CA 0.05520 8
CD1 CA -0.13000 9
HD1 HA 0.14080 10
CE1 CA -0.18470 11
HE1 HA 0.14610 12
CZ CA -0.09440 13
HZ HA 0.12800 14
CE2 CA -0.18470 15
HE2 HA 0.14610 16
CD2 CA -0.13000 17
HD2 HA 0.14080 18
C C 0.76600 19
OC1 O2 -0.80260 20
OC2 O2 -0.80260 21
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG CD1
CG CD2
CD1 HD1
CD1 CE1
CE1 HE1
CE1 CZ
CZ HZ
CZ CE2
CE2 HE2
CE2 CD2
CD2 HD2
C OC1
C OC2
-C N
[ impropers ]
-C CA N H
CA OC1 C OC2
CG CE2 CD2 HD2
CZ CD2 CE2 HE2
CE1 CE2 CZ HZ
CD1 CZ CE1 HE1
CG CE1 CD1 HD1
CD1 CD2 CG CB
[ CTYR ]
[ atoms ]
N N -0.38210 1
H H 0.26810 2
CA CT -0.20150 3
HA H1 0.10920 4
CB CT -0.07520 5
HB1 HC 0.04900 6
HB2 HC 0.04900 7
CG CA 0.02430 8
CD1 CA -0.19220 9
HD1 HA 0.17800 10
CE1 CA -0.24580 11
HE1 HA 0.16730 12
CZ C 0.33950 13
OH OH -0.56430 14
HH HO 0.40170 15
CE2 CA -0.24580 16
HE2 HA 0.16730 17
CD2 CA -0.19220 18
HD2 HA 0.17800 19
C C 0.78170 20
OC1 O2 -0.80700 21
OC2 O2 -0.80700 22
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG CD1
CG CD2
CD1 HD1
CD1 CE1
CE1 HE1
CE1 CZ
CZ OH
CZ CE2
OH HH
CE2 HE2
CE2 CD2
CD2 HD2
C OC1
C OC2
-C N
[ impropers ]
-C CA N H
CA OC1 C OC2
CG CE2 CD2 HD2
CZ CD2 CE2 HE2
CD1 CZ CE1 HE1
CG CE1 CD1 HD1
CD1 CD2 CG CB
CE1 CE2 CZ OH
[ CGLU ]
[ atoms ]
N N -0.51920 1
H H 0.30550 2
CA CT -0.20590 3
HA H1 0.13990 4
CB CT 0.00710 5
HB1 HC -0.00780 6
HB2 HC -0.00780 7
CG CT 0.06750 8
HG1 HC -0.05480 9
HG2 HC -0.05480 10
CD C 0.81830 11
OE1 O2 -0.82200 12
OE2 O2 -0.82200 13
C C 0.74200 14
OC1 O2 -0.79300 15
OC2 O2 -0.79300 16
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG HG1
CG HG2
CG CD
CD OE1
CD OE2
C OC1
C OC2
-C N
[ impropers ]
-C CA N H
CA OC1 C OC2
CG OE1 CD OE2
[ CASP ]
[ atoms ]
N N -0.51920 1
H H 0.30550 2
CA CT -0.18170 3
HA H1 0.10460 4
CB CT -0.06770 5
HB1 HC -0.02120 6
HB2 HC -0.02120 7
CG C 0.88510 8
OD1 O2 -0.81620 9
OD2 O2 -0.81620 10
C C 0.72560 11
OC1 O2 -0.78870 12
OC2 O2 -0.78870 13
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG OD1
CG OD2
C OC1
C OC2
-C N
[ impropers ]
-C CA N H
CA OC1 C OC2
CB OD1 CG OD2
[ CLYS ]
[ atoms ]
N N -0.34810 1
H H 0.27640 2
CA CT -0.29030 3
HA H1 0.14380 4
CB CT -0.05380 5
HB1 HC 0.04820 6
HB2 HC 0.04820 7
CG CT 0.02270 8
HG1 HC 0.01340 9
HG2 HC 0.01340 10
CD CT -0.03920 11
HD1 HC 0.06110 12
HD2 HC 0.06110 13
CE CT -0.01760 14
HE1 HP 0.11210 15
HE2 HP 0.11210 16
NZ N3 -0.37410 17
HZ1 H 0.33740 18
HZ2 H 0.33740 19
HZ3 H 0.33740 20
C C 0.84880 21
OC1 O2 -0.82520 22
OC2 O2 -0.82520 23
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG HG1
CG HG2
CG CD
CD HD1
CD HD2
CD CE
CE HE1
CE HE2
CE NZ
NZ HZ1
NZ HZ2
NZ HZ3
C OC1
C OC2
-C N
[ impropers ]
-C CA N H
CA OC1 C OC2
[ CPRO ]
[ atoms ]
N N -0.28020 1
CD CT 0.04340 2
HD1 H1 0.03310 3
HD2 H1 0.03310 4
CG CT 0.04660 5
HG1 HC 0.01720 6
HG2 HC 0.01720 7
CB CT -0.05430 8
HB1 HC 0.03810 9
HB2 HC 0.03810 10
CA CT -0.13360 11
HA H1 0.07760 12
C C 0.66310 13
OC1 O2 -0.76970 14
OC2 O2 -0.76970 15
[ bonds ]
N CD
N CA
CD HD1
CD HD2
CD CG
CG HG1
CG HG2
CG CB
CB HB1
CB HB2
CB CA
CA HA
CA C
C OC1
C OC2
-C N
[ impropers ]
CA OC1 C OC2
-C CD N CA
[ CCYS ]
[ atoms ]
N N -0.38210 1
H H 0.26810 2
CA CT -0.16350 3
HA H1 0.13960 4
CB CT -0.19960 5
HB1 H1 0.14370 6
HB2 H1 0.14370 7
SG SH -0.31020 8
HG HS 0.20680 9
C C 0.74970 10
OC1 O2 -0.79810 11
OC2 O2 -0.79810 12
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB SG
SG HG
C OC1
C OC2
-C N
[ impropers ]
-C CA N H
CA OC1 C OC2
[ CCYX ]
[ atoms ]
N N -0.38210 1
H H 0.26810 2
CA CT -0.13180 3
HA H1 0.09380 4
CB CT -0.19430 5
HB1 H1 0.12280 6
HB2 H1 0.12280 7
SG S -0.05290 8
C C 0.76180 9
OC1 O2 -0.80410 10
OC2 O2 -0.80410 11
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB SG
C OC1
C OC2
-C N
[ impropers ]
-C CA N H
CA OC1 C OC2
[ CMET ]
[ atoms ]
N N -0.38210 1
H H 0.26810 2
CA CT -0.25970 3
HA H1 0.12770 4
CB CT -0.02360 5
HB1 HC 0.04800 6
HB2 HC 0.04800 7
CG CT 0.04920 8
HG1 H1 0.03170 9
HG2 H1 0.03170 10
SD S -0.26920 11
CE CT -0.03760 12
HE1 H1 0.06250 13
HE2 H1 0.06250 14
HE3 H1 0.06250 15
C C 0.80130 16
OC1 O2 -0.81050 17
OC2 O2 -0.81050 18
[ bonds ]
N H
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG HG1
CG HG2
CG SD
SD CE
CE HE1
CE HE2
CE HE3
C OC1
C OC2
-C N
[ impropers ]
-C CA N H
CA OC1 C OC2
; N-terminal AA's
[ NALA ]
[ atoms ]
N N3 0.14140 1
H1 H 0.19970 2
H2 H 0.19970 3
H3 H 0.19970 4
CA CT 0.09620 5
HA HP 0.08890 6
CB CT -0.05970 7
HB1 HC 0.03000 8
HB2 HC 0.03000 9
HB3 HC 0.03000 10
C C 0.61630 11
O O -0.57220 12
[ bonds ]
N H1
N H2
N H3
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB HB3
C O
C +N
[ impropers ]
CA +N C O
[ NGLY ]
[ atoms ]
N N3 0.29430 1
H1 H 0.16420 2
H2 H 0.16420 3
H3 H 0.16420 4
CA CT -0.01000 5
HA1 HP 0.08950 6
HA2 HP 0.08950 7
C C 0.61630 8
O O -0.57220 9
[ bonds ]
N H1
N H2
N H3
N CA
CA HA1
CA HA2
CA C
C O
C +N
[ impropers ]
CA +N C O
[ NSER ]
[ atoms ]
N N3 0.18490 1
H1 H 0.18980 2
H2 H 0.18980 3
H3 H 0.18980 4
CA CT 0.05670 5
HA HP 0.07820 6
CB CT 0.25960 7
HB1 H1 0.02730 8
HB2 H1 0.02730 9
OG OH -0.67140 10
HG HO 0.42390 11
C C 0.61630 12
O O -0.57220 13
[ bonds ]
N H1
N H2
N H3
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB OG
OG HG
C O
C +N
[ impropers ]
CA +N C O
[ NTHR ]
[ atoms ]
N N3 0.18120 1
H1 H 0.19340 2
H2 H 0.19340 3
H3 H 0.19340 4
CA CT 0.00340 5
HA HP 0.10870 6
CB CT 0.45140 7
HB H1 -0.03230 8
CG2 CT -0.25540 9
HG21 HC 0.06270 10
HG22 HC 0.06270 11
HG23 HC 0.06270 12
OG1 OH -0.67640 13
HG1 HO 0.40700 14
C C 0.61630 15
O O -0.57220 16
[ bonds ]
N H1
N H2
N H3
N CA
CA HA
CA CB
CA C
CB HB
CB CG2
CB OG1
CG2 HG21
CG2 HG22
CG2 HG23
OG1 HG1
C O
C +N
[ impropers ]
CA +N C O
[ NLEU ]
[ atoms ]
N N3 0.10100 1
H1 H 0.21480 2
H2 H 0.21480 3
H3 H 0.21480 4
CA CT 0.01040 5
HA HP 0.10530 6
CB CT -0.02440 7
HB1 HC 0.02560 8
HB2 HC 0.02560 9
CG CT 0.34210 10
HG HC -0.03800 11
CD1 CT -0.41060 12
HD11 HC 0.09800 13
HD12 HC 0.09800 14
HD13 HC 0.09800 15
CD2 CT -0.41040 16
HD21 HC 0.09800 17
HD22 HC 0.09800 18
HD23 HC 0.09800 19
C C 0.61230 20
O O -0.57130 21
[ bonds ]
N H1
N H2
N H3
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG HG
CG CD1
CG CD2
CD1 HD11
CD1 HD12
CD1 HD13
CD2 HD21
CD2 HD22
CD2 HD23
C O
C +N
[ impropers ]
CA +N C O
[ NILE ]
[ atoms ]
N N3 0.03110 1
H1 H 0.23290 2
H2 H 0.23290 3
H3 H 0.23290 4
CA CT 0.02570 5
HA HP 0.10310 6
CB CT 0.18850 7
HB HC 0.02130 8
CG2 CT -0.37200 9
HG21 HC 0.09470 10
HG22 HC 0.09470 11
HG23 HC 0.09470 12
CG1 CT -0.03870 13
HG11 HC 0.02010 14
HG12 HC 0.02010 15
CD CT -0.09080 16
HD1 HC 0.02260 17
HD2 HC 0.02260 18
HD3 HC 0.02260 19
C C 0.61230 20
O O -0.57130 21
[ bonds ]
N H1
N H2
N H3
N CA
CA HA
CA CB
CA C
CB HB
CB CG2
CB CG1
CG2 HG21
CG2 HG22
CG2 HG23
CG1 HG11
CG1 HG12
CG1 CD
CD HD1
CD HD2
CD HD3
C O
C +N
[ impropers ]
CA +N C O
[ NVAL ]
[ atoms ]
N N3 0.05770 1
H1 H 0.22720 2
H2 H 0.22720 3
H3 H 0.22720 4
CA CT -0.00540 5
HA HP 0.10930 6
CB CT 0.31960 7
HB HC -0.02210 8
CG1 CT -0.31290 9
HG11 HC 0.07350 10
HG12 HC 0.07350 11
HG13 HC 0.07350 12
CG2 CT -0.31290 13
HG21 HC 0.07350 14
HG22 HC 0.07350 15
HG23 HC 0.07350 16
C C 0.61630 17
O O -0.57220 18
[ bonds ]
N H1
N H2
N H3
N CA
CA HA
CA CB
CA C
CB HB
CB CG1
CB CG2
CG1 HG11
CG1 HG12
CG1 HG13
CG2 HG21
CG2 HG22
CG2 HG23
C O
C +N
[ impropers ]
CA +N C O
[ NASN ]
[ atoms ]
N N3 0.18010 1
H1 H 0.19210 2
H2 H 0.19210 3
H3 H 0.19210 4
CA CT 0.03680 5
HA HP 0.12310 6
CB CT -0.02830 7
HB1 HC 0.05150 8
HB2 HC 0.05150 9
CG C 0.58330 10
OD1 O -0.57440 11
ND2 N -0.86340 12
HD21 H 0.40970 13
HD22 H 0.40970 14
C C 0.61630 15
O O -0.57220 16
[ bonds ]
N H1
N H2
N H3
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG OD1
CG ND2
ND2 HD21
ND2 HD22
C O
C +N
[ impropers ]
CA +N C O
CB ND2 CG OD1
CG HD21 ND2 HD22
[ NGLN ]
[ atoms ]
N N3 0.14930 1
H1 H 0.19960 2
H2 H 0.19960 3
H3 H 0.19960 4
CA CT 0.05360 5
HA HP 0.10150 6
CB CT 0.06510 7
HB1 HC 0.00500 8
HB2 HC 0.00500 9
CG CT -0.09030 10
HG1 HC 0.03310 11
HG2 HC 0.03310 12
CD C 0.73540 13
OE1 O -0.61330 14
NE2 N -1.00310 15
HE21 H 0.44290 16
HE22 H 0.44290 17
C C 0.61230 18
O O -0.57130 19
[ bonds ]
N H1
N H2
N H3
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG HG1
CG HG2
CG CD
CD OE1
CD NE2
NE2 HE21
NE2 HE22
C O
C +N
[ impropers ]
CA +N C O
CG NE2 CD OE1
CD HE21 NE2 HE22
[ NARG ]
[ atoms ]
N N3 0.13050 1
H1 H 0.20830 2
H2 H 0.20830 3
H3 H 0.20830 4
CA CT -0.02230 5
HA HP 0.12420 6
CB CT 0.01180 7
HB1 HC 0.02260 8
HB2 HC 0.02260 9
CG CT 0.02360 10
HG1 HC 0.03090 11
HG2 HC 0.03090 12
CD CT 0.09350 13
HD1 H1 0.05270 14
HD2 H1 0.05270 15
NE N2 -0.56500 16
HE H 0.35920 17
CZ CA 0.82810 18
NH1 N2 -0.86930 19
HH11 H 0.44940 20
HH12 H 0.44940 21
NH2 N2 -0.86930 22
HH21 H 0.44940 23
HH22 H 0.44940 24
C C 0.72140 25
O O -0.60130 26
[ bonds ]
N H1
N H2
N H3
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG HG1
CG HG2
CG CD
CD HD1
CD HD2
CD NE
NE HE
NE CZ
CZ NH1
CZ NH2
NH1 HH11
NH1 HH12
NH2 HH21
NH2 HH22
C O
C +N
[ impropers ]
CA +N C O
NE NH1 CZ NH2
CD CZ NE HE
CZ HH11 NH1 HH12
CZ HH21 NH2 HH22
[ NHID ]
[ atoms ]
N N3 0.15420 1
H1 H 0.19630 2
H2 H 0.19630 3
H3 H 0.19630 4
CA CT 0.09640 5
HA HP 0.09580 6
CB CT 0.02590 7
HB1 HC 0.02090 8
HB2 HC 0.02090 9
CG CC -0.03990 10
ND1 NA -0.38190 11
HD1 H 0.36320 12
CE1 CR 0.21270 13
HE1 H5 0.13850 14
NE2 NB -0.57110 15
CD2 CV 0.10460 16
HD2 H4 0.12990 17
C C 0.61230 18
O O -0.57130 19
[ bonds ]
N H1
N H2
N H3
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG ND1
CG CD2
ND1 HD1
ND1 CE1
CE1 HE1
CE1 NE2
NE2 CD2
CD2 HD2
C O
C +N
[ impropers ]
CA +N C O
CG CE1 ND1 HD1
CG NE2 CD2 HD2
ND1 NE2 CE1 HE1
ND1 CD2 CG CB
[ NHIE ]
[ atoms ]
N N3 0.14720 1
H1 H 0.20160 2
H2 H 0.20160 3
H3 H 0.20160 4
CA CT 0.02360 5
HA HP 0.13800 6
CB CT 0.04890 7
HB1 HC 0.02230 8
HB2 HC 0.02230 9
CG CC 0.17400 10
ND1 NB -0.55790 11
CE1 CR 0.18040 12
HE1 H5 0.13970 13
NE2 NA -0.27810 14
HE2 H 0.33240 15
CD2 CW -0.23490 16
HD2 H4 0.19630 17
C C 0.61230 18
O O -0.57130 19
[ bonds ]
N H1
N H2
N H3
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG ND1
CG CD2
ND1 CE1
CE1 HE1
CE1 NE2
NE2 HE2
NE2 CD2
CD2 HD2
C O
C +N
[ impropers ]
CA +N C O
CE1 CD2 NE2 HE2
CG NE2 CD2 HD2
ND1 NE2 CE1 HE1
ND1 CD2 CG CB
[ NHIP ]
[ atoms ]
N N3 0.25600 1
H1 H 0.17040 2
H2 H 0.17040 3
H3 H 0.17040 4
CA CT 0.05810 5
HA HP 0.10470 6
CB CT 0.04840 7
HB1 HC 0.05310 8
HB2 HC 0.05310 9
CG CC -0.02360 10
ND1 NA -0.15100 11
HD1 H 0.38210 12
CE1 CR -0.00110 13
HE1 H5 0.26450 14
NE2 NA -0.17390 15
HE2 H 0.39210 16
CD2 CW -0.14330 17
HD2 H4 0.24950 18
C C 0.72140 19
O O -0.60130 20
[ bonds ]
N H1
N H2
N H3
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG ND1
CG CD2
ND1 HD1
ND1 CE1
CE1 HE1
CE1 NE2
NE2 HE2
NE2 CD2
CD2 HD2
C O
C +N
[ impropers ]
CA +N C O
CG CE1 ND1 HD1
CE1 CD2 NE2 HE2
CG NE2 CD2 HD2
ND1 NE2 CE1 HE1
ND1 CD2 CG CB
[ NTRP ]
[ atoms ]
N N3 0.19130 1
H1 H 0.18880 2
H2 H 0.18880 3
H3 H 0.18880 4
CA CT 0.04210 5
HA HP 0.11620 6
CB CT 0.05430 7
HB1 HC 0.02220 8
HB2 HC 0.02220 9
CG C* -0.16540 10
CD1 CW -0.17880 11
HD1 H4 0.21950 12
NE1 NA -0.34440 13
HE1 H 0.34120 14
CE2 CN 0.15750 15
CZ2 CA -0.27100 16
HZ2 HA 0.15890 17
CH2 CA -0.10800 18
HH2 HA 0.14110 19
CZ3 CA -0.20340 20
HZ3 HA 0.14580 21
CE3 CA -0.22650 22
HE3 HA 0.16460 23
CD2 CB 0.11320 24
C C 0.61230 25
O O -0.57130 26
[ bonds ]
N H1
N H2
N H3
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG CD1
CG CD2
CD1 HD1
CD1 NE1
NE1 HE1
NE1 CE2
CE2 CZ2
CE2 CD2
CZ2 HZ2
CZ2 CH2
CH2 HH2
CH2 CZ3
CZ3 HZ3
CZ3 CE3
CE3 HE3
CE3 CD2
C O
C +N
[ impropers ]
CA +N C O
CD1 CE2 NE1 HE1
CE2 CH2 CZ2 HZ2
CZ2 CZ3 CH2 HH2
CH2 CE3 CZ3 HZ3
CZ3 CD2 CE3 HE3
CG NE1 CD1 HD1
CD1 CG CB CD2
[ NPHE ]
[ atoms ]
N N3 0.17370 1
H1 H 0.19210 2
H2 H 0.19210 3
H3 H 0.19210 4
CA CT 0.07330 5
HA HP 0.10410 6
CB CT 0.03300 7
HB1 HC 0.01040 8
HB2 HC 0.01040 9
CG CA 0.00310 10
CD1 CA -0.13920 11
HD1 HA 0.13740 12
CE1 CA -0.16020 13
HE1 HA 0.14330 14
CZ CA -0.12080 15
HZ HA 0.13290 16
CE2 CA -0.16030 17
HE2 HA 0.14330 18
CD2 CA -0.13910 19
HD2 HA 0.13740 20
C C 0.61230 21
O O -0.57130 22
[ bonds ]
N H1
N H2
N H3
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG CD1
CG CD2
CD1 HD1
CD1 CE1
CE1 HE1
CE1 CZ
CZ HZ
CZ CE2
CE2 HE2
CE2 CD2
CD2 HD2
C O
C +N
[ impropers ]
CA +N C O
CG CE2 CD2 HD2
CZ CD2 CE2 HE2
CE1 CE2 CZ HZ
CD1 CZ CE1 HE1
CG CE1 CD1 HD1
CD1 CD2 CG CB
[ NTYR ]
[ atoms ]
N N3 0.19400 1
H1 H 0.18730 2
H2 H 0.18730 3
H3 H 0.18730 4
CA CT 0.05700 5
HA HP 0.09830 6
CB CT 0.06590 7
HB1 HC 0.01020 8
HB2 HC 0.01020 9
CG CA -0.02050 10
CD1 CA -0.20020 11
HD1 HA 0.17200 12
CE1 CA -0.22390 13
HE1 HA 0.16500 14
CZ C 0.31390 15
OH OH -0.55780 16
HH HO 0.40010 17
CE2 CA -0.22390 18
HE2 HA 0.16500 19
CD2 CA -0.20020 20
HD2 HA 0.17200 21
C C 0.61230 22
O O -0.57130 23
[ bonds ]
N H1
N H2
N H3
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG CD1
CG CD2
CD1 HD1
CD1 CE1
CE1 HE1
CE1 CZ
CZ OH
CZ CE2
OH HH
CE2 HE2
CE2 CD2
CD2 HD2
C O
C +N
[ impropers ]
CA +N C O
CG CE2 CD2 HD2
CZ CD2 CE2 HE2
CD1 CZ CE1 HE1
CG CE1 CD1 HD1
CD1 CD2 CG CB
CE1 CE2 CZ OH
[ NGLU ]
[ atoms ]
N N3 0.00170 1
H1 H 0.23910 2
H2 H 0.23910 3
H3 H 0.23910 4
CA CT 0.05880 5
HA HP 0.12020 6
CB CT 0.09090 7
HB1 HC -0.02320 8
HB2 HC -0.02320 9
CG CT -0.02360 10
HG1 HC -0.03150 11
HG2 HC -0.03150 12
CD C 0.80870 13
OE1 O2 -0.81890 14
OE2 O2 -0.81890 15
C C 0.56210 16
O O -0.58890 17
[ bonds ]
N H1
N H2
N H3
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG HG1
CG HG2
CG CD
CD OE1
CD OE2
C O
C +N
[ impropers ]
CA +N C O
CG OE1 CD OE2
[ NASP ]
[ atoms ]
N N3 0.07820 1
H1 H 0.22000 2
H2 H 0.22000 3
H3 H 0.22000 4
CA CT 0.02920 5
HA HP 0.11410 6
CB CT -0.02350 7
HB1 HC -0.01690 8
HB2 HC -0.01690 9
CG C 0.81940 10
OD1 O2 -0.80840 11
OD2 O2 -0.80840 12
C C 0.56210 13
O O -0.58890 14
[ bonds ]
N H1
N H2
N H3
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG OD1
CG OD2
C O
C +N
[ impropers ]
CA +N C O
CB OD1 CG OD2
[ NLYS ]
[ atoms ]
N N3 0.09660 1
H1 H 0.21650 2
H2 H 0.21650 3
H3 H 0.21650 4
CA CT -0.00150 5
HA HP 0.11800 6
CB CT 0.02120 7
HB1 HC 0.02830 8
HB2 HC 0.02830 9
CG CT -0.00480 10
HG1 HC 0.01210 11
HG2 HC 0.01210 12
CD CT -0.06080 13
HD1 HC 0.06330 14
HD2 HC 0.06330 15
CE CT -0.01810 16
HE1 HP 0.11710 17
HE2 HP 0.11710 18
NZ N3 -0.37640 19
HZ1 H 0.33820 20
HZ2 H 0.33820 21
HZ3 H 0.33820 22
C C 0.72140 23
O O -0.60130 24
[ bonds ]
N H1
N H2
N H3
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG HG1
CG HG2
CG CD
CD HD1
CD HD2
CD CE
CE HE1
CE HE2
CE NZ
NZ HZ1
NZ HZ2
NZ HZ3
C O
C +N
[ impropers ]
CA +N C O
[ NPRO ]
[ atoms ]
N N3 -0.20200 1
H1 H 0.31200 2
H2 H 0.31200 3
CD CT -0.01200 4
HD1 HP 0.10000 5
HD2 HP 0.10000 6
CG CT -0.12100 7
HG1 HC 0.10000 8
HG2 HC 0.10000 9
CB CT -0.11500 10
HB1 HC 0.10000 11
HB2 HC 0.10000 12
CA CT 0.10000 13
HA HP 0.10000 14
C C 0.52600 15
O O -0.50000 16
[ bonds ]
N H1
N H2
N CD
N CA
CD HD1
CD HD2
CD CG
CG HG1
CG HG2
CG CB
CB HB1
CB HB2
CB CA
CA HA
CA C
C O
C +N
[ impropers ]
CA +N C O
[ NCYS ]
[ atoms ]
N N3 0.13250 1
H1 H 0.20230 2
H2 H 0.20230 3
H3 H 0.20230 4
CA CT 0.09270 5
HA HP 0.14110 6
CB CT -0.11950 7
HB1 H1 0.11880 8
HB2 H1 0.11880 9
SG SH -0.32980 10
HG HS 0.19750 11
C C 0.61230 12
O O -0.57130 13
[ bonds ]
N H1
N H2
N H3
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB SG
SG HG
C O
C +N
[ impropers ]
CA +N C O
[ NCYX ]
[ atoms ]
N N3 0.20690 1
H1 H 0.18150 2
H2 H 0.18150 3
H3 H 0.18150 4
CA CT 0.10550 5
HA HP 0.09220 6
CB CT -0.02770 7
HB1 H1 0.06800 8
HB2 H1 0.06800 9
SG S -0.09840 10
C C 0.61230 11
O O -0.57130 12
[ bonds ]
N H1
N H2
N H3
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB SG
C O
C +N
[ impropers ]
CA +N C O
[ NMET ]
[ atoms ]
N N3 0.15920 1
H1 H 0.19840 2
H2 H 0.19840 3
H3 H 0.19840 4
CA CT 0.02210 5
HA HP 0.11160 6
CB CT 0.08650 7
HB1 HC 0.01250 8
HB2 HC 0.01250 9
CG CT 0.03340 10
HG1 H1 0.02920 11
HG2 H1 0.02920 12
SD S -0.27740 13
CE CT -0.03410 14
HE1 H1 0.05970 15
HE2 H1 0.05970 16
HE3 H1 0.05970 17
C C 0.61230 18
O O -0.57130 19
[ bonds ]
N H1
N H2
N H3
N CA
CA HA
CA CB
CA C
CB HB1
CB HB2
CB CG
CG HG1
CG HG2
CG SD
SD CE
CE HE1
CE HE2
CE HE3
C O
C +N
[ impropers ]
CA +N C O
|