1 MET 1 999.9900 -1.7864 999.9900 .9587 .3104 -.1724 .2227 .5621 .4078 .0535 2 GLY 2 -.6631 999.9900 999.9900 999.9900 .3466 -.1582 .5040 .5311 .5190 .1796 3 HIS 3 -3.0884 .4588 999.9900 999.9900 -1.0138 -1.2144 .3155 .2200 .2598 -.6216 4 HIS 4 -.5497 -1.7284 999.9900 999.9900 .5967 -.5605 -.3158 .2580 .0189 -.3478 5 HIS 5 -2.1861 -1.1713 999.9900 999.9900 .5185 -.9463 -.1349 .4966 .2335 -.4954 6 HIS 6 -2.1861 .4588 999.9900 999.9900 -.1902 -.6392 -.2116 .5230 .2169 -.3212 7 HIS 7 -.5132 .3416 999.9900 999.9900 -.6493 -.2737 -.5985 .4729 .0265 -.1893 8 HIS 8 -.6280 -1.0384 999.9900 999.9900 -.3908 -.6857 -.0047 .5576 .3233 -.3009 9 LEU 9 -.7510 -1.4996 999.9900 999.9900 -3.2047 -1.8184 -.1541 .2227 .0657 -1.0773 10 GLU 10 -.8041 .8225 999.9900 -1.0323 -.1867 -.3001 -.0857 .6159 .3235 -.1117 11 MET 11 -.8993 -.1452 999.9900 .9587 .7725 .1717 .1266 .5455 .3709 .2264 12 ALA 12 -1.4845 999.9900 999.9900 999.9900 -.0434 -.7640 -.4560 .3929 .0391 -.3978 13 SER 13 -.4961 999.9900 -.0289 999.9900 .2374 -.0959 -.0058 .3188 .1835 .0051 14 GLU 14 -.6726 -.6255 999.9900 -1.0323 .4526 -.4695 .4888 .4672 .4762 -.1536 15 GLU 15 -1.6450 -2.8418 999.9900 1.1588 -.3984 -.9316 -.1346 .4870 .2280 -.5623 16 GLY 16 1.0529 999.9900 999.9900 999.9900 .0351 .5440 -.0852 .5217 .2520 .3811 17 GLN 17 -.1966 -.2368 999.9900 1.3059 -1.2230 -.0876 -3.5319 -.1784 -1.5757 -.6768 18 VAL 18 .3894 999.9900 .8055 999.9900 .8960 .6970 -.1953 .1718 .0189 .4135 19 ILE 19 -.3198 -.0177 999.9900 999.9900 .3195 -.0060 -.9097 .4651 -.1078 -.0925 20 ALA 20 -1.4499 999.9900 999.9900 999.9900 .5367 -.4566 -1.1563 .6256 -.1168 -.3610 21 CYS 21 .2247 999.9900 .1296 999.9900 -.3261 .0094 -1.4001 .5705 -.2506 -.1603 22 HIS 22 -.4447 .8055 999.9900 999.9900 .3381 .2330 .2223 .5043 .3868 .2851 23 THR 23 .5049 999.9900 .6346 999.9900 -.1184 .3404 .1548 .3940 .2944 .3140 24 VAL 24 -.2793 999.9900 -1.0788 999.9900 .2144 -.3812 .1927 .3078 .2598 -.1286 25 GLU 25 .1185 -.2267 999.9900 -1.0323 .4526 -.1720 .6629 .4766 .5543 .0753 26 THR 26 1.1372 999.9900 1.0667 999.9900 .4476 .8838 .4527 .6146 .5471 .7437 27 TRP 27 .3500 .3450 999.9900 999.9900 -.1614 .1778 .2841 .2726 .2774 .2181 28 ASN 28 1.3908 .3924 999.9900 999.9900 .6605 .8146 .6193 .6123 .6152 .7351 29 GLU 29 .8733 .7809 999.9900 -1.0323 .0339 .1639 .6445 .5839 .6092 .3140 30 GLN 30 1.2265 .4956 999.9900 1.3059 .7055 .9334 -.4941 .6168 .1539 .6427 31 LEU 31 .6296 .8847 999.9900 999.9900 -.0758 .4795 -1.0678 .6171 -.0850 .1975 32 GLN 32 1.2265 .6267 999.9900 1.3059 .1188 .8195 .3996 .4707 .4411 .6914 33 LYS 33 1.0838 .8340 999.9900 .2495 .8827 .6599 .4599 .6346 .5618 .6277 34 ALA 34 .5364 999.9900 999.9900 999.9900 .5367 .5366 .4922 .6841 .6041 .5624 35 ASN 35 .2867 -.8278 999.9900 999.9900 .7518 .0703 .3889 .3458 .3637 .1891 36 GLU 36 1.0761 -.2267 999.9900 .3501 -.1867 .2532 .5192 .5855 .5579 .3529 37 SER 37 .1178 999.9900 -.0289 999.9900 -.0193 .0232 -.0847 .6341 .3346 .1238 38 LYS 38 -.9887 .8596 999.9900 .6177 -.4892 .1234 -.1820 -.4926 -.3632 -.0082 39 THR 39 -.6341 999.9900 -.8810 999.9900 .5164 -.3329 -1.4795 .4429 -.3581 -.4071 40 LEU 40 -.3855 .5315 999.9900 999.9900 -1.0998 -.3179 .3753 -.1337 .0784 -.1424 41 VAL 41 .3116 999.9900 -1.0788 999.9900 .0545 -.2376 .3207 .5214 .4378 .0259 42 VAL 42 .3758 999.9900 .7395 999.9900 -.5257 .1965 .3903 .5402 .4778 .3040 43 VAL 43 .4158 999.9900 .6672 999.9900 -.2503 .2776 .2812 .6292 .4842 .3486 44 ASP 44 -.3451 -3.7306 999.9900 999.9900 -1.1781 -1.7513 .5353 .2931 .3940 -.8851 45 PHE 45 -.2457 .8396 999.9900 999.9900 -.4285 .0551 .0746 .5915 .3761 .1663 46 THR 46 .0643 999.9900 -.2947 999.9900 .1092 -.0404 -.1134 .4754 .2301 .0482 47 ALA 47 -.9001 999.9900 999.9900 999.9900 -.0105 -.4553 .0038 .5830 .3417 -.0810 48 SER 48 .6370 999.9900 -.7153 999.9900 .4364 .1194 .4085 .4360 .4245 .2405 49 TRP 49 -1.1250 .1696 999.9900 999.9900 .7198 -.0786 .5308 .1859 .3296 .0962 50 CYS 50 .0411 -2.0054 999.9900 .2382 -.3261 -.5131 .3884 -.2810 -.0021 -.3241 51 GLY 51 -3.4864 999.9900 999.9900 999.9900 .6270 -1.4297 .1581 -.2688 -.0790 -.7425 52 PRO 52 .6171 999.9900 999.9900 999.9900 .7281 .6726 .2902 .5119 .4195 .5368 53 CYS 53 1.0621 -2.0054 999.9900 .2382 .2612 -.1110 .1149 .5149 .3482 .0310 54 ARG 54 .6655 .8024 999.9900 .5548 .6379 .6431 .6024 .5597 .5775 .6254 55 PHE 55 .6090 -.0015 999.9900 999.9900 -.0962 .1704 .5305 .5556 .5452 .3195 56 ILE 56 -1.3063 -1.1818 999.9900 999.9900 .4089 -.6931 .2729 .5464 .4325 -.2520 57 ALA 57 .6648 999.9900 999.9900 999.9900 .4419 .5534 -.8446 -.3199 -.5385 -.0144 58 PRO 58 .6171 999.9900 999.9900 999.9900 .4496 .5334 .4825 .5767 .5374 .5315 59 PHE 59 .8041 .7639 999.9900 999.9900 .4513 .6731 .5903 .5359 .5586 .6291 60 PHE 60 .6090 .7639 999.9900 999.9900 .2172 .5300 .6072 .5674 .5840 .5529 61 ALA 61 .8001 999.9900 999.9900 999.9900 -.2278 .2862 .6553 .6523 .6536 .4700 62 ASP 62 1.0815 -.3515 999.9900 999.9900 .0375 .2558 -.1867 .4292 .1726 .2020 63 LEU 63 .8786 .8847 999.9900 999.9900 .7348 .8327 .4207 .4897 .4610 .6817 64 ALA 64 .8241 999.9900 999.9900 999.9900 .6708 .7475 .5725 .5545 .5620 .6555 65 LYS 65 -.0957 .1966 999.9900 .5761 -1.0384 .0429 .4131 .1240 .2445 .1074 66 LYS 66 .0670 .7597 999.9900 1.0171 .5595 .6841 .4971 .5198 .5104 .6339 67 LEU 67 -1.0430 .9108 999.9900 999.9900 -.2242 -.1188 .3029 .4885 .4112 .0870 68 PRO 68 -.8137 999.9900 999.9900 999.9900 .5793 -.1172 -.0249 .5174 .2914 .0645 69 ASN 69 .3666 -.5009 999.9900 999.9900 -.4633 -.1992 .5166 .4679 .4882 .0774 70 VAL 70 .3372 999.9900 .2799 999.9900 -.8010 -.0613 -.1991 .6756 .3112 .0585 71 LEU 71 -.1775 .5315 999.9900 999.9900 .6708 .3416 .1367 .4206 .3023 .3164 72 PHE 72 .1032 .5589 999.9900 999.9900 .8956 .5192 -.7198 .5191 .0029 .2714 73 LEU 73 -.4552 -1.4996 999.9900 999.9900 .4227 -.5107 -.4371 .3053 -.0040 -.3328 74 LYS 74 -.4529 .5334 999.9900 .2495 .6340 .2427 -1.3868 .5173 -.2761 .0492 75 VAL 75 .5686 999.9900 .3968 999.9900 -.2503 .2384 .2335 .6433 .4726 .3184 76 ASP 76 .0771 -1.1062 999.9900 999.9900 -.7687 -.5993 -.1787 .4629 .1956 -.3027 77 THR 77 .1314 999.9900 -.8810 999.9900 .1092 -.2135 .4295 .4005 .4126 .0379 78 ASP 78 .2706 -.7152 999.9900 999.9900 -1.1781 -.5409 -.0351 .5421 .3016 -.2231 79 GLU 79 -.2011 .3642 999.9900 -1.0323 .5112 -.0895 -.3563 .5306 .1610 -.0306 80 LEU 80 -1.8089 -1.8410 999.9900 999.9900 .3648 -1.0950 -.6221 .5564 .0654 -.6701 81 LYS 81 .8536 1.1488 999.9900 .4411 .5595 .6888 .5022 .6218 .5720 .6526 82 SER 82 1.1864 999.9900 -.7153 999.9900 .7781 .4164 .5051 .6045 .5631 .4718 83 VAL 83 .7260 999.9900 -.0276 999.9900 .5521 .4168 .6564 .6332 .6429 .5080 84 ALA 84 .9879 999.9900 999.9900 999.9900 .6390 .8134 .6827 .6811 .6817 .7477 85 SER 85 .9076 999.9900 .3727 999.9900 -.2435 .3456 .4738 .6118 .5543 .4245 86 ASP 86 1.1285 -.2599 999.9900 999.9900 .8104 .5597 .3839 .5601 .4867 .5246 87 TRP 87 -.7928 .5766 999.9900 999.9900 -.4740 -.2301 .4807 .4469 .4610 .0475 88 ALA 88 -1.7252 999.9900 999.9900 999.9900 .7881 -.4686 .4248 .5252 .4834 .0032 89 ILE 89 -1.4270 -.0414 999.9900 999.9900 .2717 -.3989 -.0379 .5179 .2863 -.1433 90 GLN 90 -1.3658 .6816 999.9900 1.3059 .0346 .1641 .2619 .6337 .4788 .2586 91 ALA 91 -1.1448 999.9900 999.9900 999.9900 .5367 -.3040 -.8432 .6723 .0408 -.1947 92 MET 92 -.3657 .8879 999.9900 .9587 -1.9874 -.1266 .4476 .5097 .4838 .0751 93 PRO 93 -1.0936 999.9900 999.9900 999.9900 -.5244 -.8090 .1503 .6442 .4384 -.2059 94 THR 94 .4874 999.9900 .0483 999.9900 .6695 .4017 -.5189 .6035 .1359 .2580 95 PHE 95 .0966 -.4798 999.9900 999.9900 .7193 .1120 -1.6058 .1947 -.5555 -.2150 96 MET 96 -.6343 .5321 999.9900 .9587 .8447 .4253 -.4433 .4287 .0654 .2811 97 PHE 97 -.2457 .5510 999.9900 999.9900 .5949 .3001 -1.8165 .3396 -.5588 -.1153 98 LEU 98 -1.2966 -2.5464 999.9900 999.9900 -.1723 -1.3384 -1.6400 .0665 -.6445 -1.1177 99 LYS 99 -.6960 .8340 999.9900 1.1993 -.4103 .4253 -.1969 .5328 .2288 .3518 100 GLU 100 -1.4945 .5971 999.9900 -1.0323 .2101 -.4299 .5498 .4810 .5096 -.1148 101 GLY 101 1.1139 999.9900 999.9900 999.9900 .2296 .6718 .4313 .6479 .5516 .6057 102 LYS 102 -.2858 .8340 999.9900 .1140 .7669 .3086 .4269 .6066 .5317 .3681 103 ILE 103 -.8418 .6227 999.9900 999.9900 -.3033 -.1741 .2175 .6560 .4733 .0702 104 LEU 104 -2.5767 .5236 999.9900 999.9900 -.2242 -.7591 -.3527 .5950 .2001 -.4070 105 ASP 105 -.9091 -1.1646 999.9900 999.9900 .2216 -.6173 .0541 .3399 .2208 -.2916 106 LYS 106 -.3414 -1.8181 999.9900 1.0942 .5062 .1070 -.0621 .4942 .2624 .1382 107 VAL 107 .1158 999.9900 .4980 999.9900 .5521 .3886 .2633 .5260 .4165 .3910 108 VAL 108 .3116 999.9900 -1.0788 999.9900 .4989 -.0894 .2732 .5596 .4402 .1129 109 GLY 109 -.5702 999.9900 999.9900 999.9900 .4303 -.0700 .5092 .4910 .4991 .2151 110 ALA 110 -1.4499 999.9900 999.9900 999.9900 -1.2174 -1.3337 .1071 .3513 .2495 -.5522 111 LYS 111 -.4529 1.2989 999.9900 .4996 -.1497 .3391 -.0027 .1249 .0717 .2597 112 LYS 112 .2805 .0632 999.9900 .2495 -.5755 .0534 .2421 .5539 .4240 .1519 113 ASP 113 1.3227 -.9304 999.9900 999.9900 -1.3622 -.3233 .3634 .5560 .4757 -.0101 114 GLU 114 .1025 -1.4588 999.9900 -1.0323 .3223 -.5166 .4866 .1397 .2842 -.2400 115 LEU 115 .2902 .5315 999.9900 999.9900 .4774 .4330 .3680 .5736 .4879 .4481 116 GLN 116 .4537 -.1712 999.9900 1.3059 .2680 .4641 .6984 .3740 .5092 .4881 117 SER 117 1.1864 999.9900 -.7153 999.9900 -.0193 .1506 .3886 .5496 .4825 .2780 118 THR 118 .7717 999.9900 1.0667 999.9900 -.6102 .4094 .3565 .4974 .4387 .4164 119 ILE 119 .6852 .6227 999.9900 999.9900 .4912 .5997 .6157 .6077 .6110 .6045 120 ALA 120 .8001 999.9900 999.9900 999.9900 -.2694 .2653 .5696 .5634 .5660 .4159 121 LYS 121 .9451 .8340 999.9900 1.2407 .1791 .8879 .0110 -.0465 -.0226 .6292 122 HIS 122 .3273 .0552 999.9900 999.9900 -.1902 .0641 .3039 .6394 .4996 .2271 123 LEU 123 -1.0430 .5315 999.9900 999.9900 .7949 .0945 -1.2082 .5605 -.1764 -.0728 124 ALA 124 999.9900 999.9900 999.9900 999.9900 999.9900 .0000 -.2724 .2638 .0340 -.0043 Means: -.1161 -.0992 -.0341 .4637 .0804 .0216 .0286 .4540 .2762 .1066 2.00 refined_4