1 MET 1 999.9900 -.2892 999.9900 .9587 .6950 .4548 .3179 .5776 .4595 .4520 2 GLY 2 -2.9723 999.9900 999.9900 999.9900 .5069 -1.2327 -.2608 .6994 .2726 -.5067 3 HIS 3 -.3517 -.2881 999.9900 999.9900 .2322 -.1358 -.7977 .3529 -.1265 -.1705 4 HIS 4 -.9209 .5883 999.9900 999.9900 .2322 -.0335 -.0188 .5573 .3172 .0876 5 HIS 5 -2.5191 -1.1713 999.9900 999.9900 .5967 -1.0312 -.3666 .3481 .0503 -.6224 6 HIS 6 -.4447 -1.7284 999.9900 999.9900 -1.6368 -1.2700 .0614 -.0789 -.0204 -.7655 7 HIS 7 -3.0884 .2436 999.9900 999.9900 -.6493 -1.1647 -.7495 -.3604 -.5225 -.9208 8 HIS 8 -1.2838 -.2312 999.9900 999.9900 .5967 -.3061 -1.4141 -.0396 -.6123 -.4744 9 LEU 9 -3.7702 -1.2835 999.9900 999.9900 .5787 -1.4916 -1.3455 .3435 -.3602 -1.0954 10 GLU 10 -.9196 -.2670 999.9900 -1.0323 .2865 -.4831 -.1297 .4249 .1938 -.2729 11 MET 11 -.7385 -2.5481 999.9900 .9587 .3104 -.5044 .1485 .4745 .3386 -.2324 12 ALA 12 -.5338 999.9900 999.9900 999.9900 .2908 -.1215 .1373 .6872 .4580 .1454 13 SER 13 .1304 999.9900 .8786 999.9900 .7576 .5889 .5487 .4806 .5089 .5592 14 GLU 14 -1.0962 -.3559 999.9900 -1.0323 -2.5035 -1.2470 -.3811 .3055 .0194 -.8439 15 GLU 15 -.4497 .5971 999.9900 -1.0323 -.4821 -.3418 .3300 .3237 .3263 -.1189 16 GLY 16 1.0314 999.9900 999.9900 999.9900 .8277 .9295 .3688 .5901 .4917 .7045 17 GLN 17 -.3431 .5127 999.9900 1.3059 .0346 .3775 -2.4538 .1702 -.9231 -.1289 18 VAL 18 .4158 999.9900 .4980 999.9900 .8960 .6033 .3976 .3567 .3738 .5128 19 ILE 19 -.4647 -2.2551 999.9900 999.9900 .6034 -.7055 -.0606 .5157 .2756 -.3323 20 ALA 20 -1.4499 999.9900 999.9900 999.9900 .4617 -.4941 .0591 .6702 .4156 -.0647 21 CYS 21 .2247 999.9900 .1296 999.9900 .5249 .2931 -.8870 .5924 -.0240 .1169 22 HIS 22 -.9209 1.3372 999.9900 999.9900 .6686 .3616 .4114 .5784 .5088 .4149 23 THR 23 .1314 999.9900 .0483 999.9900 .2056 .1284 .4723 .5968 .5450 .2909 24 VAL 24 -.2252 999.9900 -1.0788 999.9900 .2144 -.3632 .4019 .5086 .4641 -.0358 25 GLU 25 .8733 .7809 999.9900 -1.0323 .6424 .3161 .5780 .6349 .6112 .4129 26 THR 26 1.2375 999.9900 .7650 999.9900 .3342 .7789 .6802 .5748 .6187 .7183 27 TRP 27 .3500 .3450 999.9900 999.9900 .4467 .3805 .5462 .4947 .5161 .4365 28 ASN 28 1.1272 -.5828 999.9900 999.9900 .1006 .2150 .6793 .6053 .6361 .3859 29 GLU 29 .7157 .6046 999.9900 -1.0323 .0339 .0805 .6745 .5735 .6155 .2616 30 GLN 30 .9732 .0182 999.9900 1.3059 .2680 .6413 -.6794 .4370 -.0282 .3871 31 LEU 31 .9913 .8847 999.9900 999.9900 .7753 .8838 -.5463 .6789 .1684 .5568 32 GLN 32 1.2265 .2375 999.9900 3.6599 .5636 1.4219 .4958 .3992 .4394 1.0971 33 LYS 33 1.0838 -2.4344 999.9900 .2495 .8827 .0062 .3275 -.5294 -.1724 -.0244 34 ALA 34 .9879 999.9900 999.9900 999.9900 .2908 .6393 .6615 .6661 .6642 .6516 35 ASN 35 1.1272 -.4258 999.9900 999.9900 .6279 .4431 .3283 .3058 .3152 .3927 36 GLU 36 .8733 .7809 999.9900 -1.0323 .0814 .1758 .2131 .5982 .4377 .2524 37 SER 37 .4533 999.9900 -.7153 999.9900 .7576 .1652 .1250 .6075 .4064 .2456 38 LYS 38 -.9887 1.1488 999.9900 .3240 .7872 .3191 -.4671 .3019 -.0185 .2043 39 THR 39 -.6474 999.9900 -.8810 999.9900 .4826 -.3486 -1.4707 .4615 -.3436 -.4110 40 LEU 40 -.2717 -1.4036 999.9900 999.9900 -1.5756 -1.0836 -.4995 -.1568 -.2996 -.7814 41 VAL 41 .4158 999.9900 -1.0788 999.9900 .6959 .0110 -.1280 .5119 .2452 .0834 42 VAL 42 .4158 999.9900 -.5532 999.9900 .8960 .2529 -.8906 .5932 -.0250 .0923 43 VAL 43 -.0463 999.9900 .8662 999.9900 .4426 .4208 -1.1410 .5845 -.1345 .1412 44 ASP 44 .1056 -1.9171 999.9900 999.9900 -.1266 -.6460 .2258 .3771 .3141 -.2670 45 PHE 45 -.3673 .8396 999.9900 999.9900 -1.2178 -.2485 -.2233 .5477 .2265 -.0842 46 THR 46 -.5830 999.9900 -.8810 999.9900 -2.7258 -1.3966 .0789 .4058 .2696 -.7410 47 ALA 47 -.5406 999.9900 999.9900 999.9900 .4999 -.0203 .1568 .0782 .1109 .0486 48 SER 48 .6980 999.9900 -.0289 999.9900 .7982 .4891 .4522 .6348 .5587 .5109 49 TRP 49 -.7928 -.8273 999.9900 999.9900 .4467 -.3911 .2650 .6335 .4800 -.0550 50 CYS 50 -.0684 -1.0630 999.9900 .8829 -.6280 -.2191 .6763 .6098 .6375 .0683 51 GLY 51 -1.1609 999.9900 999.9900 999.9900 .6270 -.2669 .4045 .0219 .1919 -.0269 52 PRO 52 .6171 999.9900 999.9900 999.9900 .6188 .6180 .3962 .3740 .3832 .5015 53 CYS 53 1.0621 -2.0054 999.9900 .8829 .5249 .1161 .3649 .5340 .4635 .2272 54 ARG 54 .1485 .8164 999.9900 .1593 .5640 .3695 .5887 .5842 .5861 .4315 55 PHE 55 .0766 .8308 999.9900 999.9900 .1482 .3518 .5174 .5834 .5559 .4313 56 ILE 56 -1.3445 -1.0280 999.9900 999.9900 -.3927 -.9217 .2631 .5801 .4480 -.3844 57 ALA 57 .6648 999.9900 999.9900 999.9900 .7881 .7264 -.4793 -.1372 -.2798 .2091 58 PRO 58 .4216 999.9900 999.9900 999.9900 .5793 .5004 .5891 .5177 .5475 .5269 59 PHE 59 -.0639 .7639 999.9900 999.9900 .8629 .5209 .6130 .4771 .5337 .5306 60 PHE 60 .7405 .4845 999.9900 999.9900 .1482 .4577 .6240 .5859 .6018 .5166 61 ALA 61 .5364 999.9900 999.9900 999.9900 .4999 .5182 .6728 .6961 .6864 .6013 62 ASP 62 .6354 -.3515 999.9900 999.9900 -.1266 .0524 -.8838 .2234 -.2380 -.1006 63 LEU 63 .8786 .3419 999.9900 999.9900 -.0308 .3966 -.6535 -.4482 -.5337 .0176 64 ALA 64 .8001 999.9900 999.9900 999.9900 .2908 .5454 .3838 .6208 .5221 .5239 65 LYS 65 .0670 .8340 999.9900 .8261 -.6710 .3765 .3562 .5678 .4796 .4009 66 LYS 66 .8536 .8340 999.9900 .6506 -.2707 .5436 .5359 .4255 .4715 .5256 67 LEU 67 -1.0430 .9108 999.9900 999.9900 .7348 .2009 .2144 .4811 .3700 .2596 68 PRO 68 -1.8432 999.9900 999.9900 999.9900 .5793 -.6319 .4057 .5809 .5079 -.0693 69 ASN 69 .0718 -1.0148 999.9900 999.9900 -.0996 -.3475 .2754 .5007 .4069 -.0533 70 VAL 70 .4158 999.9900 .3968 999.9900 -.2503 .1874 -.0696 .6514 .3510 .2288 71 LEU 71 -.4065 .3099 999.9900 999.9900 -.4635 -.1867 .0647 .4992 .3181 .0007 72 PHE 72 .0900 -.0090 999.9900 999.9900 .5949 .2253 -.2709 .5139 .1869 .1838 73 LEU 73 -.6392 -1.4996 999.9900 999.9900 -.8739 -1.0042 -.0237 .2235 .1205 -.5626 74 LYS 74 -.3609 .0031 999.9900 .5131 .8827 .3102 -2.4917 .5005 -.7462 -.0628 75 VAL 75 .3894 999.9900 .7395 999.9900 .6734 .6008 .0535 .4950 .3110 .4701 76 ASP 76 -.0991 -2.6388 999.9900 999.9900 .5431 -.7316 -3.5138 .0141 -1.4558 -1.1389 77 THR 77 -.3004 999.9900 -.8810 999.9900 .5164 -.2217 .4219 .3673 .3900 .0248 78 ASP 78 .6354 -2.4630 999.9900 999.9900 -1.0225 -.9500 .2678 .5422 .4279 -.4080 79 GLU 79 -.2011 .3642 999.9900 -1.0323 -.6780 -.3868 -.0263 .5099 .2865 -.1773 80 LEU 80 -1.7112 -1.5832 999.9900 999.9900 -.2790 -1.1911 -.7497 .6160 .0470 -.7414 81 LYS 81 .8536 .0632 999.9900 1.1993 .2547 .7140 .6756 .6151 .6403 .6944 82 SER 82 1.0911 999.9900 -.7153 999.9900 .5740 .3166 .5962 .6716 .6402 .4435 83 VAL 83 .7260 999.9900 .4980 999.9900 .3827 .5356 .6466 .5734 .6039 .5654 84 ALA 84 .8241 999.9900 999.9900 999.9900 .6708 .7475 .5785 .6883 .6426 .6904 85 SER 85 .8651 999.9900 -.7153 999.9900 -.6377 -.1626 .3087 .5920 .4739 .0826 86 ASP 86 .9343 -.4551 999.9900 999.9900 .6587 .3793 .3078 .6300 .4958 .4151 87 TRP 87 -1.1250 1.0517 999.9900 999.9900 .4467 .1244 .4574 .5857 .5322 .2833 88 ALA 88 -3.0686 999.9900 999.9900 999.9900 .8416 -1.1135 .1971 .2698 .2395 -.4400 89 ILE 89 -1.5964 -.0414 999.9900 999.9900 .3195 -.4394 -.2452 .5368 .2110 -.2053 90 GLN 90 -1.8275 -2.6982 999.9900 1.3059 -1.2230 -1.1107 .0370 .3381 .2126 -.6780 91 ALA 91 -1.1448 999.9900 999.9900 999.9900 .6550 -.2449 -.3342 .6284 .2273 -.0489 92 MET 92 -.3657 .2428 999.9900 .9587 -1.9874 -.2879 .5047 .1731 .3113 -.0790 93 PRO 93 -1.0936 999.9900 999.9900 999.9900 -.5244 -.8090 -.5915 .6818 .1513 -.3819 94 THR 94 .4909 999.9900 -.8810 999.9900 .9813 .1971 -.1882 .5282 .2297 .1862 95 PHE 95 -.2457 .3647 999.9900 999.9900 .2172 .1121 -2.4454 .4080 -.7809 -.3402 96 MET 96 -.3206 .5321 999.9900 .9587 -.1136 .2642 -1.3410 .4138 -.3174 .0216 97 PHE 97 -.2457 .5510 999.9900 999.9900 .2172 .1742 -1.7459 .5017 -.4348 -.1443 98 LEU 98 -1.2966 -2.5464 999.9900 999.9900 -.0758 -1.3063 -1.4597 -.0952 -.6637 -1.0947 99 LYS 99 -.6960 .8340 999.9900 .8261 .0060 .3593 -.1258 .5225 .2524 .3133 100 GLU 100 -1.5287 1.1195 999.9900 -1.0323 .7127 -.1822 .5895 .4162 .4884 .0462 101 GLY 101 .9055 999.9900 999.9900 999.9900 -.0291 .4382 .5714 .5341 .5507 .4955 102 LYS 102 -.3543 .8340 999.9900 .4405 .6576 .4037 .5972 .6086 .6038 .4606 103 ILE 103 -.8418 .8778 999.9900 999.9900 -.2211 -.0617 .4622 .6274 .5586 .1809 104 LEU 104 -2.5767 .5236 999.9900 999.9900 -.3368 -.7966 .0659 .5168 .3289 -.3615 105 ASP 105 -.7005 -.8452 999.9900 999.9900 .5733 -.3242 -.0905 .4131 .2033 -.1300 106 LYS 106 -.3223 .9683 999.9900 -.4035 -.5755 -.1473 .3829 .5905 .5040 .0338 107 VAL 107 .3894 999.9900 .4980 999.9900 -1.0415 -.0514 -.0274 .3053 .1666 .0247 108 VAL 108 .3116 999.9900 -1.0788 999.9900 .8778 .0369 .1830 .5635 .4050 .1714 109 GLY 109 -.4135 999.9900 999.9900 999.9900 .5943 .0904 -.2351 .5465 .1991 .1230 110 ALA 110 -1.5214 999.9900 999.9900 999.9900 .7458 -.3878 -.6367 .3796 -.0439 -.2582 111 LYS 111 -.7885 .0031 999.9900 .4778 -1.0384 -.1736 -.8683 .2437 -.2197 -.2133 112 LYS 112 .6751 .8340 999.9900 .3240 -.4892 .3336 -.5154 .6485 .1635 .2573 113 ASP 113 .9921 -1.2611 999.9900 999.9900 .4469 .0593 .5030 .6737 .6026 .2709 114 GLU 114 .8733 .8034 999.9900 1.1588 1.0761 .9779 .5940 .4410 .5048 .8244 115 LEU 115 .2355 .3099 999.9900 999.9900 .3942 .3132 .5453 .6207 .5892 .4211 116 GLN 116 .7451 -.5355 999.9900 1.3059 .6133 .5322 .3696 .1619 .2484 .4434 117 SER 117 1.0911 999.9900 .6576 999.9900 .3425 .6971 .6070 .6582 .6369 .6713 118 THR 118 .7717 999.9900 1.0667 999.9900 .1092 .6492 .3451 .5901 .4880 .5766 119 ILE 119 1.0067 .6227 999.9900 999.9900 .5300 .7198 .5409 .5874 .5681 .6575 120 ALA 120 .8001 999.9900 999.9900 999.9900 .0212 .4107 .4183 .6271 .5401 .4667 121 LYS 121 .7090 .8596 999.9900 1.0942 .6576 .8829 -.2185 -.3936 -.3206 .5432 122 HIS 122 -.9209 .0552 999.9900 999.9900 -.6493 -.5050 .4664 .5643 .5235 -.0969 123 LEU 123 -.2181 -1.5262 999.9900 999.9900 .7139 -.3435 -.2321 .4195 .1480 -.1686 124 ALA 124 999.9900 999.9900 999.9900 999.9900 999.9900 .0000 .4078 .2908 .3410 .3493 Means: -.1574 -.1886 -.1019 .4510 .1642 .0117 -.0401 .4427 .2410 .0857 2.00 refined_14