1 MET 1 999.9900 -2.5481 999.9900 .9587 -.3043 -.6312 .2616 .4553 .3673 -.2354 2 GLY 2 -2.1575 999.9900 999.9900 999.9900 -.6865 -1.4220 .2117 .6890 .4768 -.4858 3 HIS 3 -.4783 -1.0384 999.9900 999.9900 -.0263 -.5143 -.1343 .3722 .1612 -.2610 4 HIS 4 -.8113 -.1263 999.9900 999.9900 .5185 -.1397 -.0213 .5912 .3360 .0302 5 HIS 5 -.4447 -.5551 999.9900 999.9900 .7352 -.0882 -.4537 .0961 -.1330 -.1245 6 HIS 6 -.4783 -.1263 999.9900 999.9900 -.0263 -.2103 .0314 .5474 .3324 -.0104 7 HIS 7 -.7145 .2436 999.9900 999.9900 .5185 .0158 .2420 .5690 .4327 .1717 8 HIS 8 -.1684 .4861 999.9900 999.9900 .4328 .2502 .2129 .4691 .3623 .2865 9 LEU 9 -.2717 -1.9410 999.9900 999.9900 -.9806 -1.0644 -1.2927 -.4452 -.7983 -.9862 10 GLU 10 -1.0962 .4305 999.9900 -1.0323 .2865 -.3529 -.1347 .6247 .3083 -.1536 11 MET 11 -1.8017 .8879 999.9900 .9587 .7725 .2044 .0780 .5819 .3719 .2462 12 ALA 12 -2.0946 999.9900 999.9900 999.9900 .4617 -.8165 -1.0934 .6043 -.1031 -.5305 13 SER 13 -1.1405 999.9900 1.2119 999.9900 .3088 .1267 -.1611 .6274 .2988 .1693 14 GLU 14 -1.6450 -.6022 999.9900 .3501 -.1867 -.5209 -.6964 .1778 -.1865 -.4337 15 GLU 15 -.8591 -.7009 999.9900 -1.0323 .5390 -.5133 -.8842 .0957 -.3126 -.4736 16 GLY 16 .1996 999.9900 999.9900 999.9900 -.5578 -.1791 -.5905 .6116 .0773 -.0843 17 GLN 17 -.2217 -2.6982 999.9900 1.3059 -.7286 -.5856 -2.6360 -.6642 -1.4858 -.9405 18 VAL 18 .4158 999.9900 -.2457 999.9900 .2505 .1402 -.1997 .4953 .2057 .1432 19 ILE 19 -.4647 -2.2551 999.9900 999.9900 .9338 -.5953 -.2105 .4597 .1805 -.3074 20 ALA 20 -1.4499 999.9900 999.9900 999.9900 .6550 -.3974 -.3394 .6744 .2520 -.1150 21 CYS 21 -.2217 999.9900 .1296 999.9900 -.6280 -.2400 -1.1714 .6259 -.1230 -.2531 22 HIS 22 .0380 .2086 999.9900 999.9900 -.1902 .0188 .4488 .5681 .5184 .2147 23 THR 23 .1631 999.9900 .7650 999.9900 .1092 .3458 .2162 .5670 .4209 .3641 24 VAL 24 -.2793 999.9900 .3968 999.9900 .4426 .1867 .6354 .6035 .6168 .3598 25 GLU 25 .7157 .7809 999.9900 -1.0323 .6424 .2767 .5949 .4745 .5247 .3627 26 THR 26 .9379 999.9900 .6346 999.9900 .1586 .5770 .5705 .5904 .5821 .5784 27 TRP 27 .3500 .3450 999.9900 999.9900 -.1614 .1778 .1291 .4346 .3073 .2194 28 ASN 28 1.3908 .2165 999.9900 999.9900 .6279 .7451 .5328 .2399 .3619 .6016 29 GLU 29 1.0761 .7809 999.9900 -1.0323 .5390 .3409 .6470 .6075 .6239 .4363 30 GLN 30 .9013 .1167 999.9900 1.3059 .2680 .6480 -.8330 .4829 -.0654 .3736 31 LEU 31 1.1349 .8847 999.9900 999.9900 -1.0998 .3066 -1.1411 .5349 -.1634 .0627 32 GLN 32 .8469 .4660 999.9900 1.3059 .7898 .8521 .3148 .4996 .4226 .7038 33 LYS 33 1.2214 .7597 999.9900 .8043 .2547 .7689 .5747 .5851 .5808 .7149 34 ALA 34 .9879 999.9900 999.9900 999.9900 .6708 .8293 .6569 .6671 .6628 .7457 35 ASN 35 .2867 .3924 999.9900 999.9900 .6279 .4357 .4201 .2132 .2994 .3881 36 GLU 36 .8604 .8034 999.9900 -1.0323 .0814 .1782 .3209 .4885 .4187 .2537 37 SER 37 .1093 999.9900 -.0289 999.9900 .5740 .2181 -.0249 .6155 .3487 .2490 38 LYS 38 -1.0228 .3782 999.9900 1.0942 -.6710 .1746 -.2533 -.0344 -.1256 .0836 39 THR 39 -.6474 999.9900 -.8810 999.9900 .1586 -.4566 -1.6422 .5714 -.3509 -.4881 40 LEU 40 -.1479 -1.4036 999.9900 999.9900 -1.8015 -1.1177 -.5011 -.0151 -.2176 -.7738 41 VAL 41 .3116 999.9900 -1.0788 999.9900 -.2503 -.3392 .1714 .4929 .3589 -.0706 42 VAL 42 .3894 999.9900 .7395 999.9900 -.6089 .1733 -.4471 .5384 .1277 .1222 43 VAL 43 .5332 999.9900 .3968 999.9900 -.3121 .2059 -.4515 .6685 .2018 .1670 44 ASP 44 .1056 -.7152 999.9900 999.9900 -.5661 -.3919 -.3649 .6333 .2174 -.1815 45 PHE 45 -.3673 .9147 999.9900 999.9900 -2.2412 -.5646 -2.1527 .3933 -.6675 -.6906 46 THR 46 -.5830 999.9900 -.8810 999.9900 .3342 -.3766 -.5725 .0756 -.1945 -.3254 47 ALA 47 -.7246 999.9900 999.9900 999.9900 .2428 -.2409 -.0270 .5181 .2910 .0023 48 SER 48 .9506 999.9900 .3727 999.9900 .4364 .5866 .5479 .5107 .5262 .5637 49 TRP 49 -1.3140 -.8273 999.9900 999.9900 -.4740 -.8718 .1001 .6265 .4071 -.3777 50 CYS 50 .2247 -1.0630 999.9900 .2382 .2612 -.0847 .6428 .6200 .6295 .1540 51 GLY 51 .2348 999.9900 999.9900 999.9900 -.1733 .0307 .0729 -.1496 -.0507 -.0038 52 PRO 52 .4698 999.9900 999.9900 999.9900 -.5244 -.0273 .5488 .4930 .5163 .2468 53 CYS 53 1.4696 -.7874 999.9900 .2382 .4013 .3304 .6575 .6491 .6526 .4380 54 ARG 54 1.1353 -.2334 999.9900 .7862 .5640 .6076 .5149 .5149 .5149 .5812 55 PHE 55 1.0502 -1.0172 999.9900 999.9900 -1.5955 -.5208 .4522 .2057 .3084 -.1809 56 ILE 56 -1.3063 -1.0280 999.9900 999.9900 -1.0155 -1.1166 .3565 .6511 .5283 -.4684 57 ALA 57 -.3652 999.9900 999.9900 999.9900 .5367 .0858 -.2447 -.2451 -.2449 -.0796 58 PRO 58 .4523 999.9900 999.9900 999.9900 -.1935 .1294 .2200 .5390 .4061 .2545 59 PHE 59 -.0639 .5902 999.9900 999.9900 .6382 .3882 .5234 .6268 .5837 .4629 60 PHE 60 .7405 .4845 999.9900 999.9900 .1482 .4577 .5759 .6357 .6108 .5170 61 ALA 61 .5364 999.9900 999.9900 999.9900 .8152 .6758 .6423 .6799 .6643 .6685 62 ASP 62 .9921 -.7325 999.9900 999.9900 -1.1781 -.3062 .2712 .5057 .4080 -.0283 63 LEU 63 .8182 .8847 999.9900 999.9900 .7139 .8056 .5606 .5258 .5403 .7007 64 ALA 64 .8001 999.9900 999.9900 999.9900 .8018 .8009 .4465 .6321 .5548 .6701 65 LYS 65 .6780 -2.4344 999.9900 -.4035 -1.0384 -.7204 .0085 .1954 .1175 -.4854 66 LYS 66 .0419 -2.9005 999.9900 1.2407 -.5755 -.1906 .1772 .4699 .3479 -.0437 67 LEU 67 -1.5047 .8710 999.9900 999.9900 -.0308 -.2215 .4076 .4945 .4583 .0475 68 PRO 68 -.1156 999.9900 999.9900 999.9900 .5793 .2319 .5531 .6747 .6240 .4229 69 ASN 69 .1052 -1.5725 999.9900 999.9900 .3127 -.3849 -.0083 .6201 .3582 -.1086 70 VAL 70 .3372 999.9900 .4980 999.9900 .1768 .3374 -.1723 .6537 .3095 .2987 71 LEU 71 -.0411 .5315 999.9900 999.9900 .4774 .3226 .2601 .4855 .3916 .3427 72 PHE 72 .1161 .5589 999.9900 999.9900 .8629 .5126 .2816 .6125 .4746 .4864 73 LEU 73 -.6392 -1.1113 999.9900 999.9900 -.7775 -.8427 .5556 .3115 .4132 -.3322 74 LYS 74 -.3286 .1761 999.9900 .1731 -.2082 -.0029 -.8115 .0187 -.3272 -.1153 75 VAL 75 .1158 999.9900 .4980 999.9900 .7394 .4511 -.0508 .5258 .2856 .3656 76 ASP 76 -.1054 -1.2276 999.9900 999.9900 -.1878 -.5069 -.2238 .5501 .2276 -.2389 77 THR 77 .1314 999.9900 -.8810 999.9900 -.1184 -.2893 .2273 .1173 .1631 -.1047 78 ASP 78 .2706 -.3302 999.9900 999.9900 -.3226 -.1274 .1237 .2353 .1888 -.0046 79 GLU 79 -1.4314 .6194 999.9900 -1.0323 -.1867 -.5077 .1740 .2659 .2276 -.2652 80 LEU 80 -1.7112 -1.5832 999.9900 999.9900 -2.5031 -1.9325 -.9773 .1632 -.3120 -1.3223 81 LYS 81 .6780 .7114 999.9900 .5761 .6576 .6398 .1837 .4508 .3395 .5477 82 SER 82 1.1864 999.9900 -.0289 999.9900 .6705 .6093 .6782 .6067 .6365 .6226 83 VAL 83 1.0462 999.9900 .8055 999.9900 .5258 .7925 .6178 .6064 .6112 .7203 84 ALA 84 .6648 999.9900 999.9900 999.9900 .4617 .5632 .4570 .6385 .5628 .5555 85 SER 85 1.1864 999.9900 -.0289 999.9900 .5215 .5597 .5150 .6515 .5946 .5691 86 ASP 86 1.3227 -.4551 999.9900 999.9900 .2628 .3768 .5757 .6907 .6428 .4794 87 TRP 87 -1.3140 .5766 999.9900 999.9900 -.1614 -.2996 .3126 .6364 .5015 .0100 88 ALA 88 -1.6732 999.9900 999.9900 999.9900 .2428 -.7152 .0378 .5718 .3493 -.2052 89 ILE 89 -.8315 .2838 999.9900 999.9900 -.2211 -.2563 .0424 .6348 .3879 -.0183 90 GLN 90 -2.0516 .6816 999.9900 1.3059 .1963 .0330 .3918 .6107 .5195 .1891 91 ALA 91 -.9979 999.9900 999.9900 999.9900 .4999 -.2490 -.7621 .6753 .0764 -.1462 92 MET 92 -.2651 .6585 999.9900 1.7963 -1.9874 .0506 .4375 .1905 .2934 .1384 93 PRO 93 -1.0936 999.9900 999.9900 999.9900 .1187 -.4875 -.1527 .5411 .2520 -.1466 94 THR 94 .4874 999.9900 .6346 999.9900 .6112 .5777 -.5908 .5712 .0870 .3427 95 PHE 95 -.2457 -.4548 999.9900 999.9900 .2172 -.1611 -1.4716 .3422 -.4136 -.3226 96 MET 96 -.3206 -.1672 999.9900 .9587 .1873 .1645 -.9437 .5130 -.0939 .0379 97 PHE 97 -.2457 .5510 999.9900 999.9900 .5949 .3001 -1.8129 .3642 -.5429 -.1097 98 LEU 98 -1.2966 -2.5464 999.9900 999.9900 -.6894 -1.5108 -1.8516 .2212 -.6425 -1.2325 99 LYS 99 -.3099 .4325 999.9900 -.0397 -.0430 .0000 -.4494 .2688 -.0304 -.0258 100 GLU 100 -1.4945 1.0525 999.9900 -1.0323 .2101 -.3161 .5132 .4945 .5023 -.0428 101 GLY 101 .9055 999.9900 999.9900 999.9900 .8277 .8666 .5837 .6297 .6092 .7366 102 LYS 102 -.3161 -1.9682 999.9900 1.1681 -.6710 -.1238 .2696 .5508 .4337 .0288 103 ILE 103 -.8418 .2838 999.9900 999.9900 .4912 -.0223 .3718 .5147 .4551 .1639 104 LEU 104 -3.0384 .5236 999.9900 999.9900 -2.5031 -1.6726 .4674 .4393 .4510 -.8222 105 ASP 105 -.9091 -1.6521 999.9900 999.9900 .4469 -.7047 -.9291 .6696 .0035 -.4747 106 LYS 106 -.3223 .1550 999.9900 -.4035 -.4892 -.2927 .3579 .6629 .5358 -.0633 107 VAL 107 .3894 999.9900 .7395 999.9900 .1768 .4352 .0473 .5900 .3638 .3886 108 VAL 108 .2313 999.9900 -1.0788 999.9900 .3189 -.1762 .0689 .4602 .2972 .0001 109 GLY 109 -.9159 999.9900 999.9900 999.9900 .3016 -.3072 .2445 .5520 .4153 .0455 110 ALA 110 -1.5214 999.9900 999.9900 999.9900 -.1129 -.8171 -.9478 .5237 -.0894 -.5146 111 LYS 111 -.9887 -.2831 999.9900 .2868 -.4892 -.2375 -.2183 .1887 .0191 -.1739 112 LYS 112 1.0838 .8340 999.9900 .3240 .5595 .6251 .3977 .6231 .5292 .5923 113 ASP 113 1.0815 -.8657 999.9900 999.9900 .5121 .2426 .6396 .6823 .6645 .4099 114 GLU 114 .8733 -.3559 999.9900 -1.0323 .4526 -.0156 .6593 .6844 .6739 .2136 115 LEU 115 .9913 .3099 999.9900 999.9900 .4227 .5746 .2098 .5467 .4063 .4961 116 GLN 116 1.0064 1.1250 999.9900 1.3059 .5636 1.0002 .5256 .6288 .5858 .8592 117 SER 117 1.0911 999.9900 -.7153 999.9900 .6705 .3488 .3662 .6563 .5354 .4138 118 THR 118 .7717 999.9900 .4804 999.9900 -.0562 .3986 .2815 .5568 .4421 .4068 119 ILE 119 1.0067 -.0177 999.9900 999.9900 .8537 .6142 .5530 .5857 .5721 .5963 120 ALA 120 .8001 999.9900 999.9900 999.9900 .0520 .4260 .6209 .6773 .6538 .5376 121 LYS 121 .9480 .8596 999.9900 .6906 .2547 .6887 .0981 .2529 .1884 .5421 122 HIS 122 .0380 .8624 999.9900 999.9900 .5967 .4990 .5164 .3779 .4356 .4783 123 LEU 123 -2.0123 -2.7185 999.9900 999.9900 .0933 -1.5459 -.4465 .1107 -.1215 -.9947 124 ALA 124 999.9900 999.9900 999.9900 999.9900 999.9900 .0000 .4959 -.8862 -.2939 -.1952 Means: -.0802 -.2478 .1023 .3557 .0359 -.0150 -.0170 .4582 .2596 .0758 2.00 refined_6