#peak 918 42 LEU HB3 42 LEU QD1 3.68 #peak 919 42 LEU HB2 42 LEU QD1 4.17 #peak 920 42 LEU HA 42 LEU QD1 5.91 #peak 921 42 LEU QD1 42 LEU HG 4.23 #peak 924 42 LEU QD2 42 LEU HG 4.05 #peak 925 36 LEU HA 36 LEU QD1 4.51 #peak 941 49 VAL HA 49 VAL QG1 6.53 #peak 981 49 VAL HA 49 VAL QG2 5.97 #peak 982 49 VAL QG1 49 VAL HB 3.68 #peak 984 49 VAL QG2 49 VAL HB 3.77 #peak 985 49 VAL HB 49 VAL QG1 3.43 #peak 986 49 VAL QG2 49 VAL QG1 4.46 #peak 987 49 VAL HA 49 VAL QG1 3.92 #peak 988 49 VAL QG1 49 VAL QG2 4.46 #peak 990 49 VAL HB 49 VAL QG2 3.68 #peak 991 49 VAL HA 49 VAL QG2 5.13 #peak 992 51 ILE HA 51 ILE QG2 4.14 #peak 1004 51 ILE HB 51 ILE QD1 3.58 #peak 1008 51 ILE QG2 51 ILE HG12 3.83 #peak 1011 51 ILE QG2 55 LEU QD1 5.70 #peak 1013 51 ILE QG2 51 ILE HG12 4.36 #peak 1014 51 ILE HB 51 ILE QG2 3.92 #peak 1015 51 ILE HA 51 ILE QG2 4.54 #peak 1016 51 ILE QG2 51 ILE HG13 3.71 #peak 1020 51 ILE HG13 51 ILE QD1 3.83 #peak 1025 51 ILE HG12 51 ILE QD1 3.86 #peak 1026 51 ILE HB 51 ILE QD1 4.64 #peak 1027 51 ILE HA 51 ILE QD1 4.70 #peak 1028 55 LEU HA 55 LEU QD2 3.49 #peak 1063 55 LEU HB2 55 LEU QD1 4.05 #peak 1070 55 LEU HG 55 LEU QD1 4.26 #peak 1073 55 LEU HA 55 LEU QD1 5.47 #peak 1074 55 LEU HB2 55 LEU QD2 3.92 #peak 1075 55 LEU HG 55 LEU QD2 3.83 #peak 1078 55 LEU HA 55 LEU QD2 3.64 #peak 1079 55 LEU QD2 55 LEU HG 3.95 #peak 1082 58 ILE HA 58 ILE QD1 4.30 #peak 1122 58 ILE HB 58 ILE QD1 5.75 #peak 1126 58 ILE QD1 58 ILE HG13 3.74 #peak 1132 58 ILE QD1 58 ILE HG12 4.11 #peak 1134 58 ILE HG12 58 ILE QD1 3.43 #peak 1140 58 ILE HG13 58 ILE QD1 3.43 #peak 1141 58 ILE HB 58 ILE QD1 4.88 #peak 1142 58 ILE HA 58 ILE QD1 4.33 #peak 1143 58 ILE QG2 58 ILE QD1 5.57 #peak 1144 58 ILE QG2 58 ILE HG13 4.14 #peak 1145 58 ILE HB 58 ILE QG2 3.95 #peak 1146 58 ILE HA 58 ILE QG2 4.33 #peak 1147 62 LEU HB2 62 LEU QD2 3.77 #peak 1191 62 LEU HB3 62 LEU QD1 4.02 #peak 1193 62 LEU HG 62 LEU QD1 3.77 #peak 1194 62 LEU HA 62 LEU QD1 4.57 #peak 1195 62 LEU HB3 62 LEU QD1 3.64 #peak 1198 62 LEU QD2 62 LEU HG 4.02 #peak 1203 62 LEU HB3 62 LEU QD2 3.95 #peak 1205 62 LEU HG 62 LEU QD2 3.52 #peak 1206 62 LEU HA 62 LEU QD2 3.49 #peak 1207 65 ALA HA 65 ALA QB 3.43 #peak 1279 26 LEU HA 26 LEU QD1 5.01 #peak 1473 26 LEU HA 26 LEU QD2 5.41 #peak 1474 26 LEU HB2 26 LEU QD1 4.70 #peak 1476 26 LEU HB2 26 LEU QD2 4.79 #peak 1477 26 LEU HB3 26 LEU QD1 4.51 #peak 1481 26 LEU HB3 26 LEU QD2 4.70 #peak 1483 26 LEU QD1 26 LEU HG 4.76 #peak 1486 26 LEU QD2 26 LEU HG 4.88 #peak 1487 26 LEU QD2 26 LEU QD1 4.67 #peak 1488 26 LEU HB3 26 LEU QD2 5.07 #peak 1491 26 LEU QD1 26 LEU QD2 4.46 #peak 1492 26 LEU HB3 26 LEU QD1 4.42 #peak 1493 26 LEU HG 26 LEU QD1 4.67 #peak 1494 26 LEU HG 26 LEU QD2 5.47 #peak 1495 26 LEU HA 26 LEU QD2 6.12 #peak 1496 26 LEU HA 26 LEU QD1 4.73 #peak 1497 21 ALA HA 21 ALA QB 3.43 #peak 1648 28 ILE QD1 28 ILE HG12 3.52 #peak 1658 42 LEU HA 42 LEU QD1 6.53 #peak 1666 42 LEU HA 42 LEU QD2 4.08 #peak 1667 66 LEU HB3 66 LEU QQD 6.58 #peak 1702 66 LEU HG 66 LEU QQD 6.11 #peak 1703 66 LEU HA 66 LEU QQD 6.05 #peak 1704 66 LEU QQD 66 LEU HG 5.90 #peak 1705 66 LEU HA 66 LEU QQD 5.18 #peak 1710 5 LEU HA 5 LEU QQD 5.74 #peak 1720 5 LEU HB3 5 LEU QQD 5.09 #peak 1724 5 LEU HG 5 LEU QQD 5.18 #peak 1725 5 LEU HA 5 LEU QQD 7.63 #peak 1726 10 PRO QG 31 THR QG2 5.98 #peak 1737 10 PRO QD 31 THR QG2 6.10 #peak 1739 19 ALA QB 22 ASN HB3 4.98 #peak 1767 22 ASN HB3 23 VAL QQG 6.57 #peak 1768 65 ALA QB 66 LEU HA 5.10 #peak 1805 62 LEU HA 65 ALA QB 4.30 #peak 1806 65 ALA QB 66 LEU HA 4.64 #peak 1807 65 ALA QB 66 LEU QQD 6.89 #peak 1808 65 ALA HA 66 LEU QQD 7.63 #peak 1813 61 TYR QB 62 LEU QD2 7.22 #peak 1818 58 ILE QG2 61 TYR QB 7.40 #peak 1819 59 GLN HG2 62 LEU QD1 5.38 #peak 1825 59 GLN HG3 62 LEU QD1 5.38 #peak 1826 59 GLN QB 62 LEU QD1 7.37 #peak 1828 58 ILE QG2 59 GLN QB 7.40 #peak 1829 59 GLN HA 62 LEU QD1 4.08 #peak 1830 58 ILE QG2 59 GLN HA 5.01 #peak 1831 58 ILE QD1 62 LEU QD1 7.06 #peak 1833 55 LEU HB2 58 ILE QD1 5.04 #peak 1835 38 ILE HB 58 ILE QD1 5.75 #peak 1836 58 ILE QD1 61 TYR QB 7.09 #peak 1837 53 PRO HA 58 ILE QD1 5.13 #peak 1838 55 LEU QD1 58 ILE HG13 5.35 #peak 1841 57 TRP HH2 58 ILE QD1 4.92 #peak 1842 62 LEU HN 62 LEU QD1 5.75 #peak 1871 58 ILE QG2 62 LEU HG 5.07 #peak 1876 62 LEU HA 65 ALA QB 4.48 #peak 1882 58 ILE QG2 61 TYR QB 7.40 #peak 1900 58 ILE QG2 59 GLN HG2 5.75 #peak 1901 58 ILE QG2 59 GLN QB 7.40 #peak 1902 58 ILE QG2 59 GLN HA 4.79 #peak 1904 53 PRO HA 58 ILE QG2 3.86 #peak 1905 58 ILE HN 58 ILE QG2 4.79 #peak 1907 55 LEU HN 58 ILE QG2 5.81 #peak 1908 58 ILE QG2 59 GLN HN 5.07 #peak 1909 52 ASP- HB2 55 LEU QD2 5.26 #peak 1931 55 LEU HN 55 LEU QD2 4.57 #peak 1934 55 LEU QD2 57 TRP HD1 5.19 #peak 1935 55 LEU QD2 57 TRP HE1 4.88 #peak 1936 55 LEU QD1 57 TRP HZ2 5.13 #peak 1938 55 LEU HN 55 LEU QD1 4.95 #peak 1939 42 LEU QD1 45 ASN HD22 6.00 #peak 1940 42 LEU QD1 47 ARG+ HD3 6.00 #peak 1941 55 LEU HB3 58 ILE QG2 5.29 #peak 1949 55 LEU HB3 58 ILE QD1 6.40 #peak 1950 55 LEU HB2 58 ILE QG2 4.85 #peak 1954 38 ILE QD1 53 PRO HA 4.26 #peak 1999 53 PRO HA 58 ILE QG2 3.89 #peak 2000 53 PRO HA 58 ILE QD1 5.13 #peak 2001 52 ASP- HB3 55 LEU QD2 5.23 #peak 2006 52 ASP- HB2 55 LEU QD2 4.82 #peak 2010 18 VAL HB 51 ILE QD1 4.79 #peak 2020 51 ILE QD1 57 TRP HH2 4.88 #peak 2024 51 ILE QD1 57 TRP HZ2 4.85 #peak 2025 51 ILE QD1 52 ASP- HN 6.37 #peak 2026 51 ILE HN 51 ILE QD1 6.16 #peak 2027 38 ILE HB 51 ILE QG2 5.41 #peak 2032 18 VAL HB 51 ILE QG2 5.10 #peak 2033 51 ILE QG2 58 ILE QD1 6.07 #peak 2035 51 ILE QG2 57 TRP HH2 6.50 #peak 2037 51 ILE QG2 57 TRP HZ2 5.50 #peak 2038 51 ILE QG2 52 ASP- HN 4.57 #peak 2039 51 ILE HN 51 ILE QG2 5.47 #peak 2040 39 VAL QQG 50 CYSS HA 7.00 #peak 2056 15 GLU- HG2 49 VAL QG2 5.04 #peak 2061 15 GLU- HB3 49 VAL QG2 5.10 #peak 2062 15 GLU- HA 49 VAL QG2 6.40 #peak 2065 48 GLN HA 49 VAL QG2 5.54 #peak 2067 49 VAL HN 49 VAL QG2 3.99 #peak 2068 49 VAL QG2 50 CYSS HN 5.07 #peak 2069 40 ALA HN 49 VAL QG2 5.16 #peak 2070 15 GLU- HG2 18 VAL QQG 5.70 #peak 2071 18 VAL HN 18 VAL QQG 6.13 #peak 2072 39 VAL QQG 48 GLN HG2 6.01 #peak 2076 40 ALA QB 48 GLN HB3 6.16 #peak 2079 39 VAL QQG 48 GLN HB3 6.60 #peak 2081 40 ALA QB 48 GLN HB2 5.91 #peak 2083 15 GLU- HB3 18 VAL QQG 5.76 #peak 2084 48 GLN HA 49 VAL QG1 5.13 #peak 2090 22 ASN HB2 42 LEU QD2 5.01 #peak 2130 23 VAL HA 42 LEU QD2 4.36 #peak 2131 42 LEU HN 42 LEU QD1 6.22 #peak 2132 22 ASN HD21 42 LEU QD1 5.38 #peak 2133 52 ASP- HN 55 LEU QD1 5.01 #peak 2134 55 LEU QD1 57 TRP HE1 4.36 #peak 2135 52 ASP- HB2 55 LEU QD1 5.16 #peak 2136 23 VAL QQG 41 ARG+ QD 8.50 #peak 2150 23 VAL QQG 41 ARG+ HA 7.34 #peak 2174 23 VAL QQG 41 ARG+ HB3 7.62 #peak 2177 23 VAL QQG 41 ARG+ HB2 7.62 #peak 2178 23 VAL QQG 40 ALA QB 6.29 #peak 2180 40 ALA QB 51 ILE QD1 5.01 #peak 2181 23 VAL HB 40 ALA QB 4.51 #peak 2183 26 LEU HA 40 ALA QB 4.33 #peak 2184 23 VAL HA 40 ALA QB 5.60 #peak 2185 25 HIS+ HN 40 ALA QB 6.53 #peak 2187 40 ALA QB 41 ARG+ HN 4.11 #peak 2188 40 ALA QB 49 VAL HN 4.76 #peak 2189 40 ALA HN 40 ALA QB 3.83 #peak 2190 23 VAL QQG 40 ALA HA 7.00 #peak 2191 26 LEU QD1 40 ALA HA 5.07 #peak 2192 38 ILE QD1 58 ILE QD1 6.13 #peak 2207 38 ILE QD1 53 PRO HA 4.20 #peak 2208 38 ILE QD1 53 PRO HD2 6.03 #peak 2209 38 ILE HA 38 ILE QD1 4.85 #peak 2210 38 ILE HN 38 ILE QD1 5.75 #peak 2211 38 ILE QG2 58 ILE QD1 5.91 #peak 2215 38 ILE QG2 51 ILE HN 5.72 #peak 2218 38 ILE QG2 39 VAL HN 4.42 #peak 2219 27 LYS+ HN 38 ILE QG2 5.13 #peak 2220 38 ILE HN 38 ILE QG2 5.54 #peak 2221 38 ILE HB 58 ILE QD1 6.31 #peak 2222 36 LEU QD1 37 GLN HG2 6.40 #peak 2237 59 GLN HG3 62 LEU QD1 5.38 #peak 2238 58 ILE QG2 59 GLN HG3 6.25 #peak 2239 58 ILE QG2 59 GLN HG2 6.00 #peak 2240 55 LEU QD2 56 LYS+ QB 6.66 #peak 2251 36 LEU QD1 37 GLN HB2 6.09 #peak 2253 36 LEU QD1 37 GLN HB3 4.73 #peak 2254 36 LEU HG 36 LEU QD2 3.80 #peak 2257 36 LEU HG 36 LEU QD1 3.49 #peak 2258 36 LEU HA 36 LEU QD1 4.08 #peak 2259 30 ASN HA 36 LEU QD1 5.97 #peak 2260 30 ASN HA 36 LEU QD2 5.32 #peak 2261 36 LEU HN 36 LEU QD1 5.85 #peak 2266 36 LEU HN 36 LEU QD2 5.69 #peak 2267 36 LEU QD2 37 GLN HN 5.54 #peak 2268 36 LEU QD1 37 GLN HN 4.85 #peak 2269 66 LEU HB2 66 LEU QQD 5.80 #peak 2277 66 LEU HB3 66 LEU QQD 5.18 #peak 2284 36 LEU HB3 36 LEU QD2 4.02 #peak 2288 35 ALA QB 37 GLN HE21 5.60 #peak 2303 35 ALA QB 36 LEU HN 3.80 #peak 2304 35 ALA HN 35 ALA QB 4.51 #peak 2305 35 ALA HA 36 LEU QD1 5.97 #peak 2306 31 THR QG2 34 CYSS HB3 5.72 #peak 2309 31 THR QG2 34 CYSS HB2 6.16 #peak 2312 36 LEU QD1 36 LEU HG 3.89 #peak 2332 31 THR QG2 32 PRO HD2 4.14 #peak 2333 31 THR QG2 32 PRO HD3 4.42 #peak 2334 31 THR QG2 32 PRO HD3 4.30 #peak 2352 31 THR HN 31 THR QG2 5.35 #peak 2356 31 THR QG2 34 CYSS HB2 6.53 #peak 2357 31 THR QG2 34 CYSS HB3 5.66 #peak 2358 30 ASN HB3 36 LEU QD2 4.92 #peak 2366 30 ASN HB2 36 LEU QD2 4.85 #peak 2370 29 LEU HN 29 LEU QQD 7.63 #peak 2377 28 ILE HN 28 ILE QG2 5.07 #peak 2385 28 ILE QG2 29 LEU HN 4.48 #peak 2386 27 LYS+ HB2 39 VAL QQG 6.26 #peak 2392 27 LYS+ HB3 39 VAL QQG 6.17 #peak 2393 26 LEU QD2 57 TRP HH2 5.13 #peak 2404 26 LEU QD2 61 TYR QD 8.67 #peak 2405 26 LEU QD2 27 LYS+ HN 6.53 #peak 2406 26 LEU QD1 40 ALA HA 5.26 #peak 2407 26 LEU QD1 57 TRP HH2 5.07 #peak 2408 26 LEU QD1 61 TYR QD 8.67 #peak 2409 26 LEU QD1 27 LYS+ HN 6.09 #peak 2410 23 VAL QQG 26 LEU HB2 6.66 #peak 2418 23 VAL QQG 26 LEU HB3 6.54 #peak 2419 23 VAL QQG 24 LYS+ HB2 7.62 #peak 2467 23 VAL QQG 24 LYS+ HB3 7.62 #peak 2468 23 VAL QQG 24 LYS+ HA 7.34 #peak 2477 23 VAL QQG 57 TRP HH2 5.92 #peak 2487 23 VAL QQG 57 TRP HZ2 5.92 #peak 2488 23 VAL HB 40 ALA QB 4.82 #peak 2489 23 VAL HN 23 VAL QQG 5.67 #peak 2501 23 VAL QQG 25 HIS+ HN 7.22 #peak 2502 19 ALA QB 22 ASN HB2 5.35 #peak 2504 22 ASN HB2 23 VAL QQG 6.54 #peak 2505 21 ALA QB 22 ASN HA 5.97 #peak 2515 21 ALA QB 23 VAL HN 6.16 #peak 2516 21 ALA QB 22 ASN HN 4.64 #peak 2517 21 ALA HN 21 ALA QB 4.02 #peak 2518 21 ALA HA 23 VAL QQG 7.62 #peak 2519 19 ALA QB 20 ARG+ HA 6.31 #peak 2535 19 ALA QB 22 ASN HB2 5.38 #peak 2542 19 ALA QB 22 ASN HB3 4.76 #peak 2543 18 VAL HA 19 ALA QB 4.95 #peak 2544 17 HIS+ HA 19 ALA QB 6.09 #peak 2545 19 ALA QB 22 ASN HD22 6.53 #peak 2546 19 ALA QB 21 ALA HN 5.23 #peak 2548 19 ALA HN 19 ALA QB 3.95 #peak 2549 19 ALA QB 57 TRP HE1 6.53 #peak 2550 18 VAL QQG 19 ALA HA 7.50 #peak 2552 18 VAL HB 51 ILE QG2 4.51 #peak 2562 18 VAL HA 19 ALA QB 5.38 #peak 2570 15 GLU- HG2 18 VAL QQG 6.10 #peak 2579 15 GLU- HG3 18 VAL QQG 6.07 #peak 2580 15 GLU- HB3 18 VAL QQG 5.76 #peak 2585 15 GLU- HB2 18 VAL QQG 6.07 #peak 2586 42 LEU QD1 47 ARG+ HD2 5.44 #peak 2637 42 LEU QD1 47 ARG+ HD3 5.41 #peak 2665 47 ARG+ HD3 49 VAL QG1 5.44 #peak 2666 47 ARG+ HD2 49 VAL QG1 5.69 #peak 2667 42 LEU QD2 43 LYS+ HN 4.67 #peak 2723 42 LEU HN 42 LEU QD2 4.85 #peak 2724 61 TYR QE 62 LEU QD2 8.10 #peak 2726 61 TYR QD 62 LEU QD2 7.46 #peak 2727 62 LEU QD2 63 GLU- HN 5.54 #peak 2728 62 LEU HN 62 LEU QD2 5.04 #peak 2729 38 ILE HA 39 VAL QQG 7.16 #peak 2733 28 ILE HA 39 VAL QQG 7.56 #peak 2734 39 VAL QQG 50 CYSS HA 7.62 #peak 2735 39 VAL HN 39 VAL QQG 5.86 #peak 2736 27 LYS+ HN 39 VAL QQG 6.69 #peak 2737 39 VAL QQG 40 ALA HN 7.10 #peak 2738 40 ALA HN 51 ILE QD1 6.53 #peak 2743 58 ILE HN 58 ILE QD1 6.03 #peak 2755 55 LEU HN 58 ILE QD1 6.43 #peak 2757 58 ILE QD1 61 TYR QB 7.40 #peak 2762 61 TYR QE 65 ALA QB 8.50 #peak 2767 61 TYR QD 65 ALA QB 8.67 #peak 2768 65 ALA HN 65 ALA QB 3.83 #peak 2770 9 CYSS CB 34 CYSS CB 3.72 Structural statistics: str target upper limits lower limits van der Waals torsion angles function # sum max # sum max # sum max # sum max 1 0.17 0 2.0 0.10 0 0.0 0.02 0 0.9 0.08 0 4.6 1.40 2 0.18 2 2.3 0.15 0 0.0 0.01 0 0.7 0.06 0 4.6 0.74 3 0.20 0 1.9 0.08 0 0.0 0.01 0 1.0 0.14 0 5.9 1.36 4 0.20 1 2.2 0.15 0 0.0 0.01 0 0.7 0.14 0 4.7 1.25 5 0.22 3 2.0 0.11 0 0.0 0.00 0 0.9 0.14 0 3.5 0.84 6 0.22 1 2.3 0.10 0 0.0 0.01 0 0.9 0.11 0 5.9 0.95 7 0.22 2 2.4 0.15 0 0.0 0.01 0 0.9 0.10 0 6.5 1.63 8 0.23 3 2.3 0.12 0 0.0 0.01 0 0.9 0.13 0 6.2 0.98 9 0.23 1 2.4 0.14 0 0.0 0.00 0 0.8 0.12 0 4.6 1.70 10 0.24 0 2.5 0.09 0 0.0 0.01 0 1.0 0.14 0 6.0 0.89 11 0.24 3 2.5 0.14 0 0.0 0.03 0 1.2 0.10 0 6.2 0.97 12 0.25 3 2.7 0.14 0 0.0 0.01 0 1.0 0.09 0 6.1 0.96 13 0.26 1 2.5 0.10 0 0.1 0.05 0 1.5 0.10 0 7.4 1.07 14 0.26 3 2.5 0.15 0 0.0 0.00 0 1.1 0.14 0 7.0 1.43 15 0.26 2 2.4 0.14 0 0.0 0.01 0 1.1 0.13 0 6.5 1.07 16 0.27 3 2.7 0.23 0 0.0 0.02 0 0.9 0.08 0 8.5 1.44 17 0.29 3 2.8 0.13 0 0.0 0.01 0 1.1 0.13 0 6.1 1.30 18 0.29 4 2.4 0.19 0 0.0 0.02 0 1.0 0.15 0 3.5 0.58 19 0.30 2 2.0 0.13 0 0.0 0.01 0 1.2 0.18 0 5.8 1.52 20 0.31 2 2.8 0.14 0 0.0 0.01 0 1.2 0.13 0 5.8 0.76 Ave 0.24 2 2.4 0.13 0 0.0 0.01 0 1.0 0.12 0 5.8 1.14 +/- 3.76E-02 1 0.3 0.03 0 0.0 0.01 0 0.2 0.03 0 1.2 0.31 Min 0.17 0 1.9 0.08 0 0.0 0.00 0 0.7 0.06 0 3.5 0.58 Max 0.31 4 2.8 0.23 0 0.1 0.05 0 1.5 0.18 0 8.5 1.70 Constraints violated in 1 or more structures: Cutoffs: Upper distance limits : 0.10 A Lower distance limits : 0.20 A Van der Waals : 0.20 A Angle constraints : 2.00 deg # mean max. 1 5 10 15 20 Upper HA LEU 62 - HB2 LEU 62 2.87 1 0.08 0.10 * Upper HA PHE 13 - HB2 PHE 13 2.93 1 0.02 0.10 * Upper HA ARG+ 12 - HB3 ARG+ 12 2.83 1 0.06 0.13 * Upper HN LEU 42 - HB3 LEU 42 3.42 3 0.03 0.15 * + + Upper HN HIS+ 25 - HB2 HIS+ 25 3.89 5 0.06 0.14 + + + + * Upper HA VAL 23 - HN HIS+ 25 3.89 3 0.06 0.15 + * + Upper HA ARG+ 20 - HG2 ARG+ 20 3.45 1 0.02 0.23 * Upper QG ARG+ 47 - HA GLN 48 5.48 1 0.01 0.14 * Upper HG LEU 36 - HN GLN 37 4.48 1 0.03 0.10 * Upper HB2 HIS+ 25 - HN ARG+ 41 5.50 1 0.02 0.11 * Upper QB ALA 40 - HB2 GLN 48 6.16 2 0.02 0.13 + * Upper HN ASN 45 - HB3 ASN 45 3.49 2 0.01 0.11 + * Upper HN VAL 49 - HB VAL 49 3.49 2 0.07 0.12 + * Upper HA ARG+ 8 - HN CYSS 9 3.49 2 0.03 0.13 * + Upper HB3 HIS+ 17 - HN VAL 18 4.14 3 0.05 0.19 + + * Upper HB VAL 18 - HN ALA 19 4.01 2 0.05 0.10 * + Upper HA ARG+ 41 - HN VAL 49 3.42 1 0.03 0.12 * Upper HN GLU- 15 - HG3 GLU- 15 4.26 1 0.05 0.11 * Upper HA GLN 37 - HE22 GLN 37 5.50 1 0.02 0.14 * Upper HA HIS+ 17 - HE1 HIS+ 17 4.97 1 0.02 0.11 * Upper HA LYS+ 1 - QD PRO 2 3.31 2 0.02 0.15 * + Upper HB3 LEU 36 - HG2 GLN 37 7.16 2 0.01 0.12 * + 22 violated distance constraints. 0 violated van der Waals constraints. 0 violated angle constraints. RMSDs for residues 9..64: Average backbone RMSD to mean : 0.65 +/- 0.16 A (0.36..0.95 A) Average heavy atom RMSD to mean : 1.17 +/- 0.16 A (0.89..1.56 A) Pairwise RMSD table [A]: (Mean structure is "selected atoms" fitted for residues 9..64.) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 mean 1 0.56 0.75 0.53 0.81 0.84 0.88 1.18 1.05 0.81 0.96 0.69 0.83 0.95 0.82 0.51 0.80 0.68 0.97 1.26 0.50 2 1.59 0.84 0.60 0.66 0.82 0.82 1.01 0.99 0.84 0.81 0.57 0.75 1.04 0.84 0.67 0.98 0.69 0.93 1.06 0.45 3 1.60 1.63 0.78 0.88 0.84 1.08 0.98 0.82 0.93 1.00 0.80 0.71 0.88 0.92 0.92 0.92 1.03 1.03 1.20 0.59 4 1.41 1.53 1.62 0.72 0.61 0.85 1.06 0.93 0.64 0.81 0.54 0.80 0.84 0.81 0.55 0.78 0.77 0.83 1.11 0.36 5 1.92 1.52 1.70 1.66 0.74 0.97 0.94 0.94 0.81 0.89 0.55 0.89 0.82 1.11 0.92 0.99 0.92 0.81 0.94 0.51 6 1.69 1.41 1.40 1.59 1.42 0.83 1.14 1.07 0.51 0.63 0.74 0.90 0.77 1.04 0.94 0.85 1.02 0.84 1.05 0.51 7 1.96 1.46 1.94 1.66 1.68 1.57 1.55 1.34 0.81 0.77 0.96 1.18 1.14 1.13 0.97 1.18 1.17 1.22 1.16 0.80 8 1.95 1.59 1.63 1.68 1.64 1.71 2.03 0.86 1.31 1.31 0.96 0.77 1.29 1.13 1.27 1.22 1.10 1.24 1.23 0.89 9 1.67 1.94 1.65 1.63 2.08 1.98 2.35 1.89 1.22 1.21 0.96 0.80 1.08 1.13 1.20 1.31 1.17 1.20 0.94 0.80 10 1.73 1.64 1.68 1.47 1.54 1.30 1.59 1.78 2.20 0.69 0.81 1.03 0.75 1.16 0.90 0.78 1.07 0.77 1.10 0.58 11 2.09 1.41 1.86 1.80 1.68 1.45 1.34 1.95 2.36 1.60 0.91 1.11 1.03 1.15 1.12 1.13 1.14 0.85 0.96 0.69 12 1.65 1.22 1.41 1.57 1.42 1.29 1.51 1.56 1.82 1.60 1.39 0.81 0.81 0.98 0.66 0.91 0.77 0.81 1.11 0.44 13 1.73 1.47 1.64 1.42 1.87 1.71 1.82 1.51 1.93 1.67 1.80 1.61 1.00 0.83 0.88 1.02 0.82 1.14 1.25 0.62 14 2.01 1.59 1.59 1.71 1.52 1.33 1.66 1.88 2.15 1.39 1.52 1.39 1.71 1.41 1.05 0.90 1.22 0.78 1.20 0.72 15 1.69 1.46 1.65 1.38 1.74 1.66 1.87 1.59 1.97 1.64 1.93 1.71 1.44 1.97 0.79 1.26 0.73 1.39 1.46 0.81 16 1.52 1.70 1.61 1.44 1.83 1.65 1.72 1.85 2.06 1.49 2.03 1.53 1.56 1.72 1.59 0.90 0.66 1.08 1.44 0.63 17 1.75 1.62 1.70 1.48 1.70 1.56 1.68 1.64 2.17 1.34 1.81 1.59 1.57 1.41 1.79 1.52 1.11 0.93 1.42 0.75 18 1.77 1.34 1.78 1.42 1.44 1.61 1.68 1.67 1.98 1.74 1.72 1.43 1.53 1.77 1.55 1.65 1.70 1.13 1.42 0.71 19 2.05 1.64 1.73 1.94 1.51 1.39 1.88 1.86 2.31 1.45 1.50 1.47 2.00 1.42 2.09 1.94 1.72 1.83 1.20 0.74 20 2.22 1.85 1.88 2.03 1.77 1.81 1.87 1.89 1.88 1.98 1.79 1.60 2.12 1.90 2.21 2.06 2.05 2.01 2.03 0.95 mean 1.30 0.96 1.12 1.03 1.12 0.96 1.25 1.24 1.56 1.07 1.24 0.89 1.16 1.13 1.22 1.19 1.14 1.12 1.29 1.49 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 0.84 +/- 0.20 A (0.51..1.26 A) (heavy): 1.79 +/- 0.21 A (1.41..2.22 A) Structure 2 (bb ): 0.81 +/- 0.16 A (0.56..1.06 A) (heavy): 1.56 +/- 0.17 A (1.22..1.94 A) Structure 3 (bb ): 0.91 +/- 0.12 A (0.71..1.20 A) (heavy): 1.67 +/- 0.14 A (1.40..1.94 A) Structure 4 (bb ): 0.77 +/- 0.16 A (0.53..1.11 A) (heavy): 1.60 +/- 0.18 A (1.38..2.03 A) Structure 5 (bb ): 0.86 +/- 0.13 A (0.55..1.11 A) (heavy): 1.67 +/- 0.18 A (1.42..2.08 A) Structure 6 (bb ): 0.85 +/- 0.17 A (0.51..1.14 A) (heavy): 1.55 +/- 0.19 A (1.29..1.98 A) Structure 7 (bb ): 1.05 +/- 0.21 A (0.77..1.55 A) (heavy): 1.75 +/- 0.23 A (1.34..2.35 A) Structure 8 (bb ): 1.13 +/- 0.19 A (0.77..1.55 A) (heavy): 1.75 +/- 0.15 A (1.51..2.03 A) Structure 9 (bb ): 1.06 +/- 0.16 A (0.80..1.34 A) (heavy): 2.00 +/- 0.22 A (1.63..2.36 A) Structure 10 (bb ): 0.89 +/- 0.21 A (0.51..1.31 A) (heavy): 1.62 +/- 0.22 A (1.30..2.20 A) Structure 11 (bb ): 70 PHE HA 5.50 #peak 1183 53 ARG+ HG2 54 MET HN 4.54 #peak 1205 53 ARG+ QD 54 MET HN 6.38 #peak 1208 55 LYS+ HN 62 PHE QB 6.38 #peak 1218 54 MET HG3 55 LYS+ HN 5.25 #peak 1219 55 LYS+ HN 63 LEU HG 5.50 #peak 1225 36 PHE QE 56 LYS+ HN 7.62 #peak 1227 56 LYS+ HN 56 LYS+ HD2 4.63 #peak 1231 36 PHE HB3 56 LYS+ HN 5.50 #peak 1234 56 LYS+ HG2 57 ARG+ HN 5.50 #peak 1246 55 LYS+ HB2 62 PHE HN 5.50 #peak 1261 56 LYS+ HG2 62 PHE HN 5.50 #peak 1263 56 LYS+ HD3 61 VAL HN 5.50 #peak 1269 60 LYS+ HN 60 LYS+ QD 6.38 #peak 1277 67 TRP HN 67 TRP HE3 5.50 #peak 1288 21 SER HN 67 TRP HE1 5.50 #peak 1289 69 ASN HN 69 ASN HD21 5.50 #peak 1291 69 ASN HD22 69 ASN HD21 2.96 #peak 1292 63 LEU HN 63 LEU HG 4.94 #peak 1303 24 ILE HB 63 LEU HN 5.50 #peak 1305 54 MET HG2 63 LEU HN 5.50 #peak 1306 54 MET HG3 64 THR HN 5.50 #peak 1315 55 LYS+ HD2 64 THR HN 5.50 #peak 1316 67 TRP HD1 67 TRP HE1 4.51 #peak 1341 18 SER HA 67 TRP HE1 5.50 #peak 1342 22 LEU HA 67 TRP HE1 5.50 #peak 1343 21 SER HA 67 TRP HE1 5.50 #peak 1344 18 SER HB3 67 TRP HE1 5.50 #peak 1346 22 LEU HB3 67 TRP HE1 5.50 #peak 1352 67 TRP HD1 68 GLU- HN 5.50 #peak 1355 68 GLU- HN 68 GLU- HG3 5.00 #peak 1361 68 GLU- HG3 69 ASN HN 5.04 #peak 1372 69 ASN HN 72 LYS+ HG2 5.50 #peak 1375 50 TRP HA 69 ASN HD21 5.50 #peak 1378 69 ASN HA 69 ASN HD21 5.50 #peak 1379 69 ASN HB2 69 ASN HD21 4.97 #peak 1381 69 ASN HB3 69 ASN HD21 5.25 #peak 1382 69 ASN HA 69 ASN HD22 5.50 #peak 1385 69 ASN HB2 69 ASN HD22 5.50 #peak 1386 69 ASN HB3 69 ASN HD22 5.50 #peak 1387 70 PHE QD 74 ASN HN 7.62 #peak 1393 70 PHE QD 71 VAL HN 7.62 #peak 1395 70 PHE HN 70 PHE QD 7.62 #peak 1396 69 ASN HD21 70 PHE HN 5.50 #peak 1399 50 TRP HD1 70 PHE HN 5.50 #peak 1402 75 ASN HD22 75 ASN HD21 2.40 #peak 1414 75 ASN HD21 75 ASN HD22 2.40 #peak 1415 68 GLU- HG2 72 LYS+ HN 5.50 #peak 1440 75 ASN HB2 75 ASN HD21 4.82 #peak 1475 75 ASN HB3 75 ASN HD21 4.76 #peak 1476 75 ASN HB2 75 ASN HD22 4.94 #peak 1477 75 ASN HB3 75 ASN HD22 4.91 #peak 1478 76 LEU HN 76 LEU HG 4.54 #peak 1484 77 GLU- HN 77 GLU- QG 6.38 #peak 1490 84 PHE HN 84 PHE QD 7.62 #peak 1504 15 SER QB 78 ASP- HN 6.38 #peak 1515 80 LYS+ HN 80 LYS+ QG 6.38 #peak 1530 77 GLU- QG 80 LYS+ HN 6.38 #peak 1532 81 TYR HN 97 TYR HB2 5.50 #peak 1536 80 LYS+ QG 81 TYR HN 6.38 #peak 1541 83 GLN HN 83 GLN HE22 5.50 #peak 1555 10 MET QB 84 PHE HN 6.38 #peak 1566 85 ILE HN 85 ILE HG12 5.50 #peak 1571 8 GLN QG 86 TYR HN 6.38 #peak 1591 88 ARG+ HG2 89 ASP- HN 5.50 #peak 1616 90 ARG+ HD2 90 ARG+ HE 5.50 #peak 1624 90 ARG+ HD3 90 ARG+ HE 5.50 #peak 1625 90 ARG+ HB2 90 ARG+ HE 5.50 #peak 1626 90 ARG+ HB3 90 ARG+ HE 5.50 #peak 1627 90 ARG+ HN 90 ARG+ QG 6.38 #peak 1636 90 ARG+ QG 91 THR HN 6.38 #peak 1648 93 TYR HN 93 TYR QD 7.64 #peak 1651 85 ILE HB 93 TYR HN 5.10 #peak 1656 93 TYR QD 94 VAL HN 7.64 #peak 1662 93 TYR QE 94 VAL HN 7.63 #peak 1663 43 LEU HB3 94 VAL HN 5.50 #peak 1668 95 ILE HN 95 ILE HG13 5.50 #peak 1681 97 TYR HN 97 TYR QD 7.64 #peak 1699 50 TRP HE1 73 ASP- HN 5.50 #peak 1707 35 PRO QG 36 PHE HN 6.38 #peak 1711 83 GLN HN 95 ILE HB 5.38 #peak 1757 83 GLN HB2 95 ILE HN 5.50 #peak 1759 42 LEU HN 50 TRP HB3 5.50 #peak 1778 22 LEU HB3 63 LEU HN 5.50 #peak 1789 2 ALA HN 2 ALA QB 5.88 #peak 661 2 ALA QB 3 ASP- HN 5.91 #peak 666 2 ALA QB 4 THR HN 6.53 #peak 674 4 THR HN 4 THR QG2 5.32 #peak 675 4 THR QG2 5 GLY HN 6.53 #peak 682 7 VAL HN 85 ILE QG2 6.53 #peak 699 7 VAL HN 7 VAL QG2 5.01 #peak 700 7 VAL HN 7 VAL QG1 5.75 #peak 701 7 VAL QG2 8 GLN HN 6.50 #peak 717 7 VAL QG1 8 GLN HN 5.85 #peak 718 8 GLN HN 85 ILE QG2 6.53 #peak 719 8 GLN HE21 85 ILE QD1 6.53 #peak 728 8 GLN HE21 85 ILE QG2 6.53 #peak 729 8 GLN HE22 85 ILE QD1 6.53 #peak 734 8 GLN HE22 85 ILE QG2 6.53 #peak 735 11 LYS+ HN 22 LEU QD1 6.53 #peak 781 91 THR QG2 92 PHE HN 5.47 #peak 784 42 LEU QD2 92 PHE HN 6.53 #peak 785 13 PHE HN 82 LEU QD1 6.53 #peak 799 13 PHE HN 82 LEU QD2 6.53 #peak 800 14 ILE HN 14 ILE QG2 6.53 #peak 813 14 ILE HN 14 ILE QD1 6.53 #peak 814 14 ILE QG2 15 SER HN 5.94 #peak 831 14 ILE QD1 15 SER HN 6.53 #peak 832 14 ILE QG2 16 GLU- HN 5.19 #peak 853 14 ILE QD1 16 GLU- HN 6.53 #peak 854 14 ILE QG2 17 LYS+ HN 5.54 #peak 870 14 ILE QG2 18 SER HN 6.53 #peak 888 19 SER HN 71 VAL QG2 6.53 #peak 902 22 LEU HN 22 LEU QD2 6.22 #peak 949 22 LEU HN 22 LEU QD1 6.53 #peak 950 23 GLU- HN 82 LEU QD1 6.53 #peak 962 22 LEU QD2 23 GLU- HN 5.97 #peak 964 22 LEU QD1 23 GLU- HN 6.53 #peak 965 24 ILE HN 24 ILE QG2 6.53 #peak 977 24 ILE HN 24 ILE QD1 6.53 #peak 978 26 LEU HN 26 LEU QD1 5.97 #peak 985 26 LEU QD1 27 GLY HN 6.53 #peak 995 26 LEU QD1 28 PHE HN 6.53 #peak 1009 24 ILE QG2 28 PHE HN 6.53 #peak 1010 26 LEU QD1 29 ASN HN 6.53 #peak 1019 26 LEU QD1 29 ASN HD21 6.53 #peak 1023 29 ASN HD21 61 VAL QG2 6.53 #peak 1024 26 LEU QD2 29 ASN HD22 6.53 #peak 1027 34 ALA HN 34 ALA QB 4.57 #peak 1060 34 ALA QB 36 PHE HN 6.12 #peak 1070 38 ILE HN 38 ILE QG2 6.06 #peak 1078 38 ILE HN 38 ILE QD1 6.16 #peak 1079 38 ILE QG2 39 THR HN 5.81 #peak 1089 38 ILE QD1 39 THR HN 6.53 #peak 1090 39 THR QG2 40 VAL HN 5.69 #peak 1102 40 VAL HN 40 VAL QG1 6.03 #peak 1103 40 VAL HN 40 VAL QG2 5.57 #peak 1104 42 LEU HN 42 LEU QD1 6.25 #peak 1114 40 VAL QG2 42 LEU HN 6.53 #peak 1116 43 LEU HN 94 VAL QG2 6.53 #peak 1127 43 LEU QD2 44 ASP- HN 6.12 #peak 1145 43 LEU QD2 50 TRP HN 6.53 #peak 1165 51 THR HN 51 THR QG2 6.31 #peak 1174 51 THR QG2 52 VAL HN 5.60 #peak 1189 52 VAL HN 52 VAL QG2 5.97 #peak 1190 52 VAL QG1 53 ARG+ HN 6.03 #peak 1193 40 VAL QG1 54 MET HN 6.53 #peak 1203 39 THR QG2 54 MET HN 6.00 #peak 1204 55 LYS+ HN 61 VAL QG2 6.53 #peak 1221 55 LYS+ HN 64 THR QG2 6.53 #peak 1223 54 MET QE 55 LYS+ HN 6.53 #peak 1224 56 LYS+ HN 61 VAL QG2 6.53 #peak 1233 61 VAL QG1 62 PHE HN 5.78 #peak 1264 24 ILE QD1 62 PHE HN 6.53 #peak 1265 61 VAL HN 61 VAL QG2 6.03 #peak 1270 26 LEU QD2 60 LYS+ HN 6.53 #peak 1279 63 LEU HN 63 LEU QD1 6.50 #peak 1298 63 LEU HN 63 LEU QD2 6.16 #peak 1299 63 LEU QD1 64 THR HN 6.53 #peak 1318 63 LEU QD2 64 THR HN 6.31 #peak 1319 64 THR QG2 65 VAL HN 6.53 #peak 1324 65 VAL HN 65 VAL QG1 5.75 #peak 1325 65 VAL QG2 66 GLY HN 5.94 #peak 1329 52 VAL QG1 67 TRP HN 6.06 #peak 1337 67 TRP HE1 71 VAL QG2 6.53 #peak 1349 22 LEU QD2 67 TRP HE1 6.53 #peak 1350 67 TRP HE1 71 VAL QG1 5.63 #peak 1351 65 VAL QG2 68 GLU- HN 6.53 #peak 1363 68 GLU- HN 71 VAL QG1 6.53 #peak 1364 71 VAL HN 71 VAL QG2 6.43 #peak 1436 71 VAL HN 71 VAL QG1 5.50 #peak 1437 71 VAL QG2 72 LYS+ HN 6.53 #peak 1444 71 VAL QG1 72 LYS+ HN 6.31 #peak 1445 71 VAL QG2 73 ASP- HN 6.53 #peak 1455 74 ASN HN 96 ILE QD1 6.53 #peak 1464 71 VAL QG2 75 ASN HN 6.53 #peak 1473 76 LEU HN 76 LEU QD2 5.50 #peak 1486 76 LEU QD2 77 GLU- HN 6.53 #peak 1494 81 TYR HN 96 ILE QG2 6.53 #peak 1542 82 LEU HN 82 LEU QD1 6.22 #peak 1553 82 LEU HN 82 LEU QD2 6.53 #peak 1554 83 GLN HN 95 ILE QD1 6.34 #peak 1561 85 ILE HN 85 ILE QG2 6.09 #peak 1575 85 ILE QG2 86 TYR HN 6.12 #peak 1592 7 VAL QG2 86 TYR HN 6.53 #peak 1593 7 VAL QG2 87 ASP- HN 6.53 #peak 1604 7 VAL QG1 89 ASP- HN 6.53 #peak 1617 40 VAL QG1 90 ARG+ HE 6.53 #peak 1629 91 THR HN 91 THR QG2 5.78 #peak 1649 42 LEU QD2 93 TYR HN 6.53 #peak 1659 94 VAL HN 94 VAL QG2 5.29 #peak 1671 42 LEU QD2 94 VAL HN 6.53 #peak 1672 95 ILE HN 95 ILE QD1 6.37 #peak 1682 95 ILE HN 95 ILE QG2 6.53 #peak 1683 94 VAL QG2 95 ILE HN 5.44 #peak 1684 96 ILE HN 96 ILE QG2 5.94 #peak 1695 95 ILE QG2 96 ILE HN 5.54 #peak 1696 96 ILE QG2 97 TYR HN 6.34 #peak 1704 85 ILE HN 85 ILE QD1 5.85 #peak 1753 83 GLN HE21 95 ILE QD1 6.53 #peak 1760 64 THR HN 64 THR QG2 5.81 #peak 1790 22 LEU HN 64 THR QG2 6.53 #peak 1791