1 MET 1 999.9900 -2.5481 999.9900 .9587 -.3043 -.6312 .1971 .3517 .2814 -.2690 2 GLY 2 -2.0431 999.9900 999.9900 999.9900 -.1350 -1.0891 .3220 .6281 .4921 -.3070 3 HIS 3 -.8643 -.1263 999.9900 999.9900 -.6493 -.5466 .4923 .4707 .4797 -.1354 4 HIS 4 -.2420 .6809 999.9900 999.9900 -1.6368 -.3993 .2114 .4873 .3724 -.0998 5 HIS 5 -1.3805 .8055 999.9900 999.9900 .5967 .0072 .0893 .4403 .2940 .1102 6 HIS 6 -.2681 -1.0384 999.9900 999.9900 .2322 -.3581 -.0104 .4735 .2718 -.1222 7 HIS 7 -.2167 .2436 999.9900 999.9900 .5967 .2078 .5334 .5696 .5545 .3453 8 HIS 8 -3.0884 -.8163 999.9900 999.9900 .5967 -1.1027 .0902 .2536 .1855 -.5928 9 LEU 9 -1.6261 .5315 999.9900 999.9900 .3346 -.2533 .0000 .6131 .3577 -.0294 10 GLU 10 -.5863 1.1195 999.9900 -1.0323 -2.5035 -.7507 -.1913 .5319 .2305 -.4437 11 MET 11 -.4857 -1.7864 999.9900 .9587 -.8385 -.5380 -.1026 .2908 .1269 -.3273 12 ALA 12 -.7791 999.9900 999.9900 999.9900 -.3587 -.5689 -.2444 .6196 .2596 -.1907 13 SER 13 .2241 999.9900 -.0289 999.9900 .0747 .0900 -.0058 .3164 .1821 .1161 14 GLU 14 -.2789 -.8169 999.9900 .3501 .5390 -.0517 -.0465 .5576 .3059 .0507 15 GLU 15 -.4795 -.4402 999.9900 -1.0323 .4218 -.3826 .4858 .6212 .5647 -.0705 16 GLY 16 .7683 999.9900 999.9900 999.9900 .4101 .5892 .3287 .6979 .5338 .5512 17 GLN 17 -.2658 -.4358 999.9900 2.7911 -.0576 .5079 -2.5565 .0075 -1.0608 -.0862 18 VAL 18 .3894 999.9900 .7395 999.9900 -.1376 .3304 -.0865 .1167 .0320 .2043 19 ILE 19 -.4647 -.0177 999.9900 999.9900 .4509 -.0105 .1379 .4133 .2986 .1039 20 ALA 20 -1.4499 999.9900 999.9900 999.9900 .4617 -.4941 -.3619 .6500 .2284 -.1750 21 CYS 21 -.0920 999.9900 .8629 999.9900 .0994 .2901 -1.9805 .5385 -.5111 -.1144 22 HIS 22 -.4783 .6809 999.9900 999.9900 -.3908 -.0627 .2716 .4467 .3737 .1060 23 THR 23 .1314 999.9900 .2916 999.9900 .5164 .3131 -.1264 .5926 .2930 .2811 24 VAL 24 -.2793 999.9900 -1.0788 999.9900 .5258 -.2774 .3146 .5317 .4413 .0028 25 GLU 25 .8733 .6046 999.9900 -1.0323 1.0761 .3804 .5876 .4521 .5086 .4269 26 THR 26 1.2375 999.9900 .6346 999.9900 .5490 .8070 .6565 .5449 .5914 .7245 27 TRP 27 .9545 .3450 999.9900 999.9900 .8342 .7112 .5566 .3599 .4419 .6100 28 ASN 28 1.1117 -.5828 999.9900 999.9900 .7518 .4269 .6506 .5904 .6155 .5043 29 GLU 29 .8733 .7809 999.9900 1.1588 .0339 .7117 .5948 .6051 .6009 .6745 30 GLN 30 1.0064 .4956 999.9900 1.3059 .6133 .8553 -.5531 .4576 .0365 .5543 31 LEU 31 .6296 .8847 999.9900 999.9900 -.0308 .4945 -.9350 .6120 -.0326 .2321 32 GLN 32 1.2265 .1562 999.9900 1.3059 .2680 .7392 .4009 .5275 .4748 .6475 33 LYS 33 1.0429 .8340 999.9900 .6177 .7460 .7717 .6452 .5923 .6144 .7280 34 ALA 34 .3637 999.9900 999.9900 999.9900 -.1496 .1070 .4997 .6589 .5926 .3432 35 ASN 35 .2867 .1235 999.9900 999.9900 -.8850 -.1582 .3186 .0388 .1554 -.0235 36 GLU 36 1.0761 .7809 999.9900 -1.0323 .0339 .2146 .4856 .4074 .4400 .2919 37 SER 37 .1093 999.9900 -.7153 999.9900 .5740 -.0107 .0706 .5729 .3636 .1223 38 LYS 38 -1.2734 .7114 999.9900 .5761 -.3378 .0505 -.3471 .0619 -.1085 -.0047 39 THR 39 -.6474 999.9900 .6346 999.9900 .7766 .2546 -1.7745 .5625 -.4113 -.0896 40 LEU 40 -.1479 -1.4036 999.9900 999.9900 -.6084 -.7200 -.4868 .0356 -.1820 -.5222 41 VAL 41 .3116 999.9900 -.5532 999.9900 .5776 .1120 .1627 .4427 .3261 .1883 42 VAL 42 .3894 999.9900 .5873 999.9900 -.8010 .0586 .0448 .5680 .3500 .1577 43 VAL 43 .5686 999.9900 -.0276 999.9900 -.8010 -.0867 .4121 .6362 .5428 .1577 44 ASP 44 -.3451 -.5889 999.9900 999.9900 .9215 -.0042 .0386 .5194 .3191 .1091 45 PHE 45 -.2457 .1608 999.9900 999.9900 .3981 .1044 -.4040 .5007 .1237 .0820 46 THR 46 -1.8890 999.9900 -.8810 999.9900 .1586 -.8705 -.6930 .4871 -.0046 -.5634 47 ALA 47 -.8003 999.9900 999.9900 999.9900 -.1496 -.4749 .1814 .5357 .3881 -.0582 48 SER 48 .5661 999.9900 -.7153 999.9900 .1597 .0035 .4775 .4938 .4870 .1963 49 TRP 49 -1.3140 -.3018 999.9900 999.9900 1.0323 -.1945 .2831 .4681 .3910 .0335 50 CYS 50 -.0684 -1.2586 999.9900 .2382 .4013 -.1719 .5798 .6761 .6360 .0947 51 GLY 51 -1.1609 999.9900 999.9900 999.9900 .8277 -.1666 .1926 -.0138 .0780 -.0386 52 PRO 52 .6171 999.9900 999.9900 999.9900 .6188 .6180 .2019 .4553 .3497 .4733 53 CYS 53 1.0621 -2.0054 999.9900 .2382 -.3261 -.2578 .2502 .5390 .4187 -.0403 54 ARG 54 .6655 .8024 999.9900 .5548 .7064 .6568 .5082 .4869 .4958 .6113 55 PHE 55 .6090 .7639 999.9900 999.9900 .4513 .6081 .5486 .4457 .4886 .5637 56 ILE 56 -1.3445 -1.0280 999.9900 999.9900 .2216 -.7170 .0948 .5891 .3831 -.2934 57 ALA 57 .0470 999.9900 999.9900 999.9900 .8018 .4244 -.3961 -.2970 -.3383 .0389 58 PRO 58 .4523 999.9900 999.9900 999.9900 .6188 .5355 .6200 .2704 .4161 .4904 59 PHE 59 .8041 -.6612 999.9900 999.9900 .2815 .1415 .5901 .4222 .4922 .2873 60 PHE 60 .6090 .4845 999.9900 999.9900 -.0075 .3620 .5510 .5260 .5364 .4326 61 ALA 61 .5364 999.9900 999.9900 999.9900 .2671 .4018 .6549 .6799 .6695 .5346 62 ASP 62 .9921 -.7325 999.9900 999.9900 -1.0225 -.2543 -.5027 .3831 .0140 -.1765 63 LEU 63 .8182 .8847 999.9900 999.9900 .0933 .5988 .1097 .4963 .3352 .4805 64 ALA 64 .8001 999.9900 999.9900 999.9900 .4419 .6210 .1375 .6372 .4290 .5042 65 LYS 65 1.2214 .3782 999.9900 .3240 -1.6664 .1163 .2463 -.0173 .0925 .1158 66 LYS 66 -.2858 .8596 999.9900 .7184 -1.2036 .1614 .4973 .5569 .5321 .2659 67 LEU 67 -2.0123 -2.3037 999.9900 999.9900 -3.2047 -2.5069 -.0134 .1509 .0825 -1.4766 68 PRO 68 -3.6843 999.9900 999.9900 999.9900 -.8366 -2.2604 .5700 -.3157 .0533 -1.0666 69 ASN 69 -3.4329 .3778 999.9900 999.9900 -.8850 -1.3134 .1533 -.2049 -.0556 -.7983 70 VAL 70 .3116 999.9900 .1416 999.9900 .5776 .3436 -.0822 .6314 .3341 .3160 71 LEU 71 -.2787 .8730 999.9900 999.9900 .2381 .2775 -.0856 .5770 .3009 .2648 72 PHE 72 .0900 .5589 999.9900 999.9900 .1482 .2657 -1.1961 .5119 -.1998 .0226 73 LEU 73 -.5127 -1.1113 999.9900 999.9900 -.0758 -.5666 -.4782 .2056 -.0793 -.3945 74 LYS 74 -.7885 -.0150 999.9900 .3240 .5850 .0859 -.4785 .0053 -.1963 -.0062 75 VAL 75 .5686 999.9900 .5873 999.9900 .7810 .6457 .4577 .6233 .5543 .6036 76 ASP 76 -.1054 -.7325 999.9900 999.9900 .5431 -.0983 .1042 .5474 .3627 .0714 77 THR 77 .1314 999.9900 -.2947 999.9900 .5490 .1286 .2859 .5834 .4595 .2510 78 ASP 78 .9921 -1.7105 999.9900 999.9900 -1.1781 -.6322 .4454 .4789 .4649 -.1944 79 GLU 79 -1.4314 1.2631 999.9900 -1.0323 -.7952 -.4990 .0247 .6133 .3681 -.2263 80 LEU 80 -1.7112 .8847 999.9900 999.9900 .6708 -.0519 -.3584 .5086 .1474 -.0011 81 LYS 81 .8536 1.1488 999.9900 1.3578 .6340 1.0704 .5701 .6625 .6240 .9407 82 SER 82 1.1864 999.9900 .3727 999.9900 .3749 .6447 .5426 .6289 .5929 .6211 83 VAL 83 .5646 999.9900 .5873 999.9900 .1768 .4429 .6094 .5862 .5959 .5049 84 ALA 84 .6648 999.9900 999.9900 999.9900 .5367 .6007 .5926 .6855 .6468 .6199 85 SER 85 1.1864 999.9900 -.7153 999.9900 .2374 .2361 .6245 .6569 .6434 .3980 86 ASP 86 1.3227 -1.1062 999.9900 999.9900 .9215 .3793 .4086 .6717 .5620 .4437 87 TRP 87 -.7928 .6993 999.9900 999.9900 .2792 .0619 .1205 .6366 .4216 .1886 88 ALA 88 -1.7252 999.9900 999.9900 999.9900 .4012 -.6620 -.0357 .4818 .2662 -.2195 89 ILE 89 -.2490 -.0177 999.9900 999.9900 1.0081 .2471 -.3894 .6220 .2006 .1948 90 GLN 90 -2.2003 .6816 999.9900 1.3059 .3348 .0305 .1476 .6357 .4323 .1509 91 ALA 91 -.3936 999.9900 999.9900 999.9900 -1.1070 -.7503 -.0782 .6241 .3315 -.2387 92 MET 92 -.2651 .2428 999.9900 .9587 -1.9874 -.2628 .3776 .3648 .3702 -.0514 93 PRO 93 -2.6996 999.9900 999.9900 999.9900 .1827 -1.2584 -.2428 .5516 .2206 -.5520 94 THR 94 .4874 999.9900 1.1473 999.9900 .7246 .7864 .3125 .4741 .4068 .6292 95 PHE 95 -.2457 .5589 999.9900 999.9900 .6382 .3172 -1.4521 .2044 -.4859 -.0593 96 MET 96 -.3206 .5321 999.9900 .9587 .9122 .5206 -1.2081 .5139 -.2036 .2314 97 PHE 97 -.2457 .5510 999.9900 999.9900 .5949 .3001 -3.3340 .3976 -1.1572 -.4072 98 LEU 98 -.9033 -3.3760 999.9900 999.9900 -.9806 -1.7533 -2.3294 .1536 -.8810 -1.4871 99 LYS 99 -.3099 .8340 999.9900 .4778 .0525 .3064 -.2463 .4124 .1380 .2426 100 GLU 100 -1.6894 1.0525 999.9900 -1.0323 -.3220 -.4978 .4626 .2828 .3577 -.2077 101 GLY 101 .8709 999.9900 999.9900 999.9900 -.0291 .4209 .5475 .6750 .6183 .5161 102 LYS 102 -.3543 .9683 999.9900 .7677 -1.4057 .1487 .6240 .4514 .5233 .2599 103 ILE 103 -.4584 .6227 999.9900 999.9900 .1133 .0926 .4582 .6625 .5774 .2797 104 LEU 104 -2.5767 .8847 999.9900 999.9900 -.9806 -.8908 .3583 .6456 .5259 -.3337 105 ASP 105 -.6293 -2.4630 999.9900 999.9900 .6310 -.8205 -.3753 .5365 .1566 -.4600 106 LYS 106 -.3223 .1550 999.9900 .6133 .2547 .2628 -.1148 .6828 .3505 .2689 107 VAL 107 .4077 999.9900 .8055 999.9900 .6503 .6211 -.0943 .5058 .2557 .4550 108 VAL 108 .3116 999.9900 -1.0788 999.9900 .2505 -.1722 .0689 .4598 .2969 .0024 109 GLY 109 -.5702 999.9900 999.9900 999.9900 .8897 .1597 .1568 .5129 .3546 .2473 110 ALA 110 -1.5214 999.9900 999.9900 999.9900 .6708 -.4253 -.3359 .4604 .1286 -.1815 111 LYS 111 -.9887 1.1488 999.9900 -.4035 .6805 .0067 -.6200 .0348 -.2380 -.0788 112 LYS 112 .6751 .9554 999.9900 1.0822 -1.6664 .4257 -.0513 .5877 .3215 .3807 113 ASP 113 .6354 -.2599 999.9900 999.9900 .6856 .3537 .6313 .5675 .5941 .4520 114 GLU 114 .8733 .8034 999.9900 -1.0323 .6899 .3336 .5875 .3444 .4457 .3777 115 LEU 115 .9913 .3099 999.9900 999.9900 .0933 .4648 .2682 .5971 .4601 .4520 116 GLN 116 1.0064 .4660 999.9900 1.3059 .6605 .8597 .0335 .6711 .4054 .6906 117 SER 117 .8651 999.9900 -.7153 999.9900 -.0193 .0435 .5288 .5891 .5640 .2497 118 THR 118 .9379 999.9900 .0483 999.9900 .1092 .3651 .5103 .5016 .5052 .4215 119 ILE 119 .7958 -.0177 999.9900 999.9900 .7362 .5047 .4898 .6334 .5736 .5275 120 ALA 120 .8001 999.9900 999.9900 999.9900 .3365 .5683 .5515 .6694 .6203 .5894 121 LYS 121 1.2214 .5334 999.9900 .8416 -.3378 .6200 .3067 .4830 .4096 .5557 122 HIS 122 .8901 .0552 999.9900 999.9900 .5967 .5140 .5199 .6346 .5868 .5393 123 LEU 123 -1.2649 -1.5262 999.9900 999.9900 .5787 -.7374 -.6781 .6228 .0808 -.4535 124 ALA 124 999.9900 999.9900 999.9900 999.9900 999.9900 .0000 .4222 .5572 .4993 .4897 Means: -.1357 .0006 .0265 .4850 .0895 .0444 .0297 .4675 .2845 .1242 2.00 refined_4