1 MET 1 999.9900 -2.5481 999.9900 .9587 .7725 -.2723 .1522 .5656 .3777 -.0198 2 GLY 2 -.5849 999.9900 999.9900 999.9900 -.9224 -.7537 -.2593 .6752 .2598 -.2729 3 HIS 3 -.4783 .2773 999.9900 999.9900 .2322 .0104 .4815 .5082 .4970 .2042 4 HIS 4 -.3228 .6809 999.9900 999.9900 -1.6368 -.4262 .3497 .1376 .2260 -.1583 5 HIS 5 -3.0884 .3416 999.9900 999.9900 .5185 -.7428 -.1416 -.1342 -.1373 -.5008 6 HIS 6 -.5132 .2436 999.9900 999.9900 .3381 .0228 .1960 .3104 .2628 .1150 7 HIS 7 -2.1861 -1.0384 999.9900 999.9900 .3381 -.9621 -.1147 -.0756 -.0919 -.6153 8 HIS 8 -.4783 -.7214 999.9900 999.9900 -.1902 -.4633 .2550 .3789 .3273 -.1512 9 LEU 9 -2.0123 .8730 999.9900 999.9900 .4774 -.2206 .1282 .4799 .3333 -.0108 10 GLU 10 -1.3476 -2.3808 999.9900 -1.0323 .1264 -1.1586 .0296 -.6022 -.3389 -.8678 11 MET 11 -.5881 .8879 999.9900 .9587 1.2917 .6375 .4674 .6793 .5910 .6161 12 ALA 12 -2.2093 999.9900 999.9900 999.9900 -.1129 -1.1611 -.1017 .5013 .2500 -.4807 13 SER 13 -1.2636 999.9900 .6576 999.9900 .7576 .0506 -.1584 -.0511 -.0958 -.0116 14 GLU 14 -1.2742 .7809 999.9900 -1.0323 -.9305 -.6141 -.5095 .4329 .0402 -.4221 15 GLU 15 -2.1524 -1.7714 999.9900 -1.0323 .5923 -1.0910 -.6011 -.3721 -.4675 -.8895 16 GLY 16 1.1448 999.9900 999.9900 999.9900 .9364 1.0406 -.0999 .6278 .3044 .6523 17 GLN 17 -.3854 -.4838 999.9900 1.3059 -.4029 .0084 -2.2873 .4723 -.6775 -.2969 18 VAL 18 .3372 999.9900 -.0276 999.9900 .6025 .3040 .2754 .5901 .4590 .3555 19 ILE 19 -.4647 -2.2551 999.9900 999.9900 1.0081 -.5706 -.6441 .5122 .0304 -.3687 20 ALA 20 -1.4499 999.9900 999.9900 999.9900 .6550 -.3974 -.1560 .6293 .3021 -.0804 21 CYS 21 .0411 999.9900 1.2918 999.9900 -.6280 .2350 -.7516 .6447 .0629 .1196 22 HIS 22 -.4447 .2086 999.9900 999.9900 -.0263 -.0875 .5010 .6179 .5692 .1713 23 THR 23 .1631 999.9900 .4804 999.9900 .1092 .2509 .5109 .6153 .5718 .3758 24 VAL 24 -.2793 999.9900 .5873 999.9900 .5258 .2780 .6566 .5997 .6234 .4180 25 GLU 25 .7157 -.6497 999.9900 -1.0323 .4218 -.1361 -.1428 .4872 .2247 -.0334 26 THR 26 .9379 999.9900 .2916 999.9900 .5490 .5928 .6508 .6140 .6294 .6087 27 TRP 27 .3500 .0052 999.9900 999.9900 -.1614 .0646 .1366 .3953 .2875 .1451 28 ASN 28 1.0488 .2165 999.9900 999.9900 .4840 .5831 .5894 .5255 .5521 .5728 29 GLU 29 .8733 .8225 999.9900 -1.0323 .2491 .2281 .6686 .6261 .6438 .3679 30 GLN 30 1.2265 .4956 999.9900 1.3059 .6133 .9103 -.3589 .5893 .1942 .6453 31 LEU 31 1.1349 .8847 999.9900 999.9900 .0933 .7043 -1.3065 .6745 -.1509 .2962 32 GLN 32 1.2265 .1268 999.9900 1.3059 .7055 .8412 .4830 .6510 .5810 .7498 33 LYS 33 1.0838 -2.9005 999.9900 .2495 .5850 -.1465 .2743 .4677 .3871 .0013 34 ALA 34 .9879 999.9900 999.9900 999.9900 .8416 .9148 .6595 .6873 .6757 .7941 35 ASN 35 .2867 .3924 999.9900 999.9900 .4840 .3877 .1733 .1470 .1580 .2967 36 GLU 36 1.0761 .8332 999.9900 -1.0323 .6424 .3798 .5600 .5908 .5779 .4450 37 SER 37 .1178 999.9900 -.0289 999.9900 -.0703 .0062 .0588 .6321 .3932 .1419 38 LYS 38 -.9887 .5334 999.9900 .3546 -.4892 -.0470 -.0637 -.4551 -.2920 -.1077 39 THR 39 .2086 999.9900 -.8810 999.9900 .6695 -.0010 -.0684 .5642 .3006 .0986 40 LEU 40 -.2717 -1.4036 999.9900 999.9900 -.2242 -.6332 -.0068 .3418 .1965 -.3129 41 VAL 41 .0764 999.9900 -1.0788 999.9900 .6959 -.1021 .1170 .5408 .3642 .0703 42 VAL 42 .4158 999.9900 -1.0788 999.9900 .6503 -.0042 .1248 .6093 .4074 .1443 43 VAL 43 -.1406 999.9900 .8055 999.9900 .1768 .2806 -.2581 .6733 .2852 .2514 44 ASP 44 -.0565 -1.3328 999.9900 999.9900 -.4783 -.6225 .3286 .3414 .3361 -.2395 45 PHE 45 -.2560 .8160 999.9900 999.9900 -1.2178 -.2192 -.1342 .5861 .2859 -.0412 46 THR 46 .2973 999.9900 -.8810 999.9900 -.1184 -.2340 -.1264 .4996 .2388 -.0658 47 ALA 47 -.7246 999.9900 999.9900 999.9900 .5367 -.0940 -.1850 .4646 .1939 .0229 48 SER 48 .8760 999.9900 .8786 999.9900 .5740 .7762 .4827 .6183 .5618 .6859 49 TRP 49 -1.1250 .0052 999.9900 999.9900 .4467 -.2244 .2996 .6407 .4985 .0534 50 CYS 50 .2247 -1.0630 999.9900 .2382 .4013 -.0497 .6258 .6499 .6399 .1795 51 GLY 51 -1.1609 999.9900 999.9900 999.9900 .5069 -.3270 .0943 .1725 .1377 -.0968 52 PRO 52 .6171 999.9900 999.9900 999.9900 .3519 .4845 .5351 .5412 .5387 .5113 53 CYS 53 1.4696 -.6826 999.9900 .2382 1.1923 .5544 .6297 .6668 .6513 .5857 54 ARG 54 .6655 .8024 999.9900 .1593 .4837 .4540 .4281 .6033 .5303 .4716 55 PHE 55 .8041 .7639 999.9900 999.9900 -2.2412 -.2244 .3781 .6749 .5513 .0760 56 ILE 56 -1.3063 -1.0280 999.9900 999.9900 .9338 -.4668 .4735 .5897 .5412 -.0675 57 ALA 57 .0506 999.9900 999.9900 999.9900 .7881 .4194 -.2143 -.2133 -.2137 .1028 58 PRO 58 .4698 999.9900 999.9900 999.9900 .7618 .6158 .6746 .5295 .5900 .6089 59 PHE 59 .8041 .8308 999.9900 999.9900 1.0159 .8836 .4396 .6450 .5595 .7471 60 PHE 60 .6090 .4845 999.9900 999.9900 -.3041 .2631 .5955 .4753 .5253 .3720 61 ALA 61 .5364 999.9900 999.9900 999.9900 .0520 .2942 .6804 .6649 .6714 .4834 62 ASP 62 1.0815 -.7325 999.9900 999.9900 -.2530 .0320 .2944 .4163 .3655 .1613 63 LEU 63 .8182 .8847 999.9900 999.9900 .7753 .8261 .3744 .4952 .4449 .6696 64 ALA 64 .8001 999.9900 999.9900 999.9900 .4999 .6500 .5681 .6747 .6303 .6357 65 LYS 65 .0670 .8340 999.9900 1.2081 -1.0384 .4558 .3235 .6299 .5022 .4618 66 LYS 66 .0419 .7597 999.9900 .8261 .1791 .5266 .4474 .4450 .4460 .5036 67 LEU 67 -1.5047 .9108 999.9900 999.9900 -1.0998 -.5646 .2700 .5834 .4528 -.1681 68 PRO 68 -.4052 999.9900 999.9900 999.9900 -.4005 -.4029 .6181 .5273 .5651 .0849 69 ASN 69 .2400 .3778 999.9900 999.9900 .8607 .4928 .2081 .6096 .4423 .4592 70 VAL 70 -.3682 999.9900 .4980 999.9900 .6503 .2601 .4428 .5710 .5176 .3588 71 LEU 71 -.4065 .3099 999.9900 999.9900 .5787 .1607 .5749 .6343 .6096 .3383 72 PHE 72 .0900 .0765 999.9900 999.9900 .2172 .1279 -.2215 .4374 .1628 .1199 73 LEU 73 -.4552 -1.4996 999.9900 999.9900 -.6084 -.8544 .1001 .2348 .1787 -.4456 74 LYS 74 -.3609 -.3868 999.9900 -.0770 .2547 -.1294 -2.3821 .5365 -.6796 -.3561 75 VAL 75 .2313 999.9900 .3968 999.9900 -.2503 .1259 -.6114 .6156 .1044 .0764 76 ASP 76 -.3017 -1.4542 999.9900 999.9900 -1.3622 -1.0394 -.6547 .4023 -.0381 -.6741 77 THR 77 .1314 999.9900 .7650 999.9900 .4826 .4597 .4573 .3195 .3770 .4312 78 ASP 78 .2706 -1.6521 999.9900 999.9900 -.3974 -.5930 -.2346 .2602 .0540 -.3507 79 GLU 79 -1.0314 .4305 999.9900 .3501 .2101 -.0102 -.3915 .5592 .1631 .0212 80 LEU 80 -3.7702 .8847 999.9900 999.9900 .4774 -.8027 -1.0228 .5189 -.1235 -.5824 81 LYS 81 .8536 1.1488 999.9900 1.4618 .7460 1.1344 .5743 .6342 .6093 .9829 82 SER 82 1.0911 999.9900 .6576 999.9900 .5991 .7826 .4843 .6472 .5793 .6959 83 VAL 83 .7260 999.9900 .4980 999.9900 .6959 .6400 .6147 .6117 .6130 .6293 84 ALA 84 .6648 999.9900 999.9900 999.9900 .6227 .6437 .6731 .6929 .6847 .6634 85 SER 85 .8651 999.9900 -.0289 999.9900 -.1244 .2373 .5358 .6692 .6136 .3834 86 ASP 86 1.3227 -.5059 999.9900 999.9900 .0375 .2848 .5129 .6857 .6137 .4106 87 TRP 87 -1.1250 1.0005 999.9900 999.9900 .4467 .1074 .5240 .5966 .5663 .2885 88 ALA 88 -3.0686 999.9900 999.9900 999.9900 .4419 -1.3133 .3341 .0545 .1710 -.5595 89 ILE 89 -.9289 -.0177 999.9900 999.9900 -.4906 -.4791 -.1174 .5238 .2566 -.2062 90 GLN 90 -.8581 .2115 999.9900 1.3059 .6133 .3181 -.0192 .6293 .3591 .3138 91 ALA 91 -1.3571 999.9900 999.9900 999.9900 .6708 -.3431 -.3779 .6547 .2244 -.1024 92 MET 92 -.3657 .8879 999.9900 1.7963 -1.9874 .0828 .5754 .4422 .4977 .2248 93 PRO 93 -1.0936 999.9900 999.9900 999.9900 -.8366 -.9651 .0526 .5426 .3384 -.3337 94 THR 94 .4874 999.9900 .7650 999.9900 .2932 .5152 -.2201 .5414 .2241 .3734 95 PHE 95 -.2457 -.4798 999.9900 999.9900 .8956 .0567 -1.4837 .2000 -.5016 -.2227 96 MET 96 -.3206 .2906 999.9900 .9587 -.8385 .0226 -.7904 .4048 -.0932 -.0492 97 PHE 97 -.2457 .1357 999.9900 999.9900 .2172 .0357 -1.6826 .2801 -.5377 -.2591 98 LEU 98 -1.2966 -2.7185 999.9900 999.9900 -.6084 -1.5412 -1.4150 .1294 -.5141 -1.1818 99 LYS 99 -.6960 .7568 999.9900 .3546 -.0430 .1454 -.2476 .4077 .1347 .1268 100 GLU 100 -1.5287 .5971 999.9900 -1.0323 .2491 -.4287 .4748 .2281 .3309 -.1686 101 GLY 101 .9055 999.9900 999.9900 999.9900 .5069 .7062 .6223 .6133 .6173 .6620 102 LYS 102 -.3543 1.1488 999.9900 .4778 -.4103 .2679 .1993 .6369 .4546 .3109 103 ILE 103 -.8951 .8778 999.9900 999.9900 .6034 .1954 .2729 .6674 .5030 .3053 104 LEU 104 -2.5767 .5236 999.9900 999.9900 -2.5031 -1.5187 -.1973 .5684 .2494 -.8370 105 ASP 105 -.6293 -1.2611 999.9900 999.9900 .5121 -.4595 -.5243 .6319 .1502 -.2542 106 LYS 106 -.3223 .1550 999.9900 1.0897 .5850 .5194 .4640 .6003 .5435 .5231 107 VAL 107 .4158 999.9900 .6672 999.9900 .5521 .5450 .4272 .5412 .4937 .5207 108 VAL 108 .5332 999.9900 -1.0788 999.9900 .4989 -.0156 .2743 .5472 .4335 .1550 109 GLY 109 -.8286 999.9900 999.9900 999.9900 -.3452 -.5869 .5302 .5948 .5661 -.0122 110 ALA 110 -1.4499 999.9900 999.9900 999.9900 -1.1070 -1.2785 .0439 .5209 .3222 -.4980 111 LYS 111 -.9887 1.2989 999.9900 .4411 -2.0338 -.1683 .0553 .0444 .0489 -.1059 112 LYS 112 .9451 .8340 999.9900 -.4035 -.5755 .0793 .5521 .5698 .5624 .2169 113 ASP 113 .9343 -.5059 999.9900 999.9900 .1337 .1874 .1057 .6604 .4292 .2656 114 GLU 114 .8171 -2.8418 999.9900 1.1588 .2865 -.1449 .5946 .3263 .4381 .0569 115 LEU 115 1.1349 .3099 999.9900 999.9900 .5293 .6580 -.1156 .3458 .1536 .4409 116 GLN 116 .7451 .1268 999.9900 1.3059 .1188 .5741 -.5018 .0593 -.1745 .3090 117 SER 117 .8651 999.9900 -.7153 999.9900 -.0193 .0435 .4756 .5991 .5477 .2410 118 THR 118 .7717 999.9900 .2916 999.9900 -.2561 .2691 .5416 .6090 .5809 .3916 119 ILE 119 1.0067 .6227 999.9900 999.9900 .4509 .6934 .3742 .5159 .4568 .5941 120 ALA 120 .8001 999.9900 999.9900 999.9900 -.2278 .2862 .4362 .5818 .5211 .3976 121 LYS 121 1.0429 .8340 999.9900 .6133 -.0430 .6121 .0455 -.2012 -.0984 .4150 122 HIS 122 -.9818 .2086 999.9900 999.9900 .3381 -.1450 .4660 .6282 .5606 .1318 123 LEU 123 -1.2649 -1.6462 999.9900 999.9900 .4227 -.8295 -1.8114 .5223 -.4500 -.7555 124 ALA 124 999.9900 999.9900 999.9900 999.9900 999.9900 .0000 -.3997 .4250 .0715 .0126 Means: -.1476 -.0797 .1555 .4233 .1173 .0341 .0616 .4662 .2972 .1231 2.00 refined_15