1 MET 1 999.9900 -.2135 999.9900 .9587 .7725 .5059 .4894 .6141 .5574 .5242 2 GLY 2 -.5009 999.9900 999.9900 999.9900 .4101 -.0454 -.2499 .6157 .2310 .0687 3 HIS 3 -.8643 -.1263 999.9900 999.9900 -.6493 -.5466 .3240 .4694 .4088 -.1693 4 HIS 4 -.2950 .4588 999.9900 999.9900 -.1902 -.0088 .5900 .5049 .5404 .2137 5 HIS 5 -3.0884 .8055 999.9900 999.9900 .3381 -.6482 .5959 -.1159 .1807 -.2929 6 HIS 6 -3.0884 .2086 999.9900 999.9900 -1.0138 -1.2978 -.0970 -.3179 -.2258 -.8617 7 HIS 7 -.2420 .2436 999.9900 999.9900 .5967 .1994 -.2907 .3562 .0867 .1328 8 HIS 8 -1.0475 -.2881 999.9900 999.9900 .1122 -.4078 -.8553 -.0328 -.3755 -.4223 9 LEU 9 -.8349 .8730 999.9900 999.9900 .5787 .2056 -.5678 .4402 .0202 .0978 10 GLU 10 -1.0469 -.8169 999.9900 -1.0323 -.1867 -.7707 .3844 .5476 .4796 -.3585 11 MET 11 -1.8017 .8879 999.9900 .9587 -1.9874 -.4856 -.1073 .5486 .2753 -.2502 12 ALA 12 -1.5214 999.9900 999.9900 999.9900 -.6283 -1.0749 -.1014 .6142 .3160 -.4092 13 SER 13 -1.6828 999.9900 .3727 999.9900 -.3810 -.5637 .4294 .4126 .4196 -.1698 14 GLU 14 -2.1524 -.6497 999.9900 -1.0323 -1.5390 -1.3434 -.8810 .0419 -.3427 -1.0354 15 GLU 15 -.6086 -1.3804 999.9900 -1.0323 -.1261 -.7869 -.0484 -.6887 -.4219 -.6474 16 GLY 16 .1996 999.9900 999.9900 999.9900 .4303 .3150 -.1579 .6005 .2634 .2681 17 GLN 17 -.5591 -.4838 999.9900 1.3059 -.0576 .0513 -1.3991 .5316 -.2729 -.1104 18 VAL 18 .0815 999.9900 -1.0788 999.9900 .7394 -.0860 -.1355 .0708 -.0152 -.0645 19 ILE 19 -.3198 .6227 999.9900 999.9900 .3195 .2075 -.0070 .4990 .2881 .2229 20 ALA 20 -.9979 999.9900 999.9900 999.9900 .6390 -.1794 .0991 .6885 .4429 .1072 21 CYS 21 .0613 999.9900 .1296 999.9900 .4013 .1974 -.5350 .5853 .1185 .1285 22 HIS 22 -.7145 .6809 999.9900 999.9900 -.6493 -.2276 .3601 .6468 .5273 .0648 23 THR 23 .0643 999.9900 .2916 999.9900 .6112 .3224 .5308 .6321 .5899 .4260 24 VAL 24 .5660 999.9900 .8662 999.9900 .1378 .5233 .6538 .6077 .6269 .5663 25 GLU 25 .7157 -.2267 999.9900 .3501 .3568 .2990 .4632 .5467 .5119 .3676 26 THR 26 .7219 999.9900 .2916 999.9900 .9813 .6649 .4088 .5924 .5159 .5992 27 TRP 27 .3500 .3450 999.9900 999.9900 .2792 .3247 .4743 .2556 .3467 .3408 28 ASN 28 1.1678 .3778 999.9900 999.9900 .9106 .8187 .6519 .5394 .5863 .7295 29 GLU 29 .8733 -.4584 999.9900 -1.0323 .2101 -.1018 .6059 .4937 .5405 .1154 30 GLN 30 1.2265 .2115 999.9900 1.3059 .5636 .8269 -.3313 .6071 .2161 .5972 31 LEU 31 .9913 .8847 999.9900 999.9900 .4227 .7662 -1.0170 .6573 -.0403 .3878 32 GLN 32 .8469 .6816 999.9900 1.3059 .5636 .8495 .3849 .6251 .5250 .7347 33 LYS 33 1.2214 .7568 999.9900 1.1681 .8827 1.0394 .5195 .5990 .5659 .9022 34 ALA 34 .6496 999.9900 999.9900 999.9900 .5367 .5932 .6474 .6739 .6629 .6269 35 ASN 35 .2867 -2.0766 999.9900 999.9900 .7224 -.3558 .4267 .3718 .3947 -.0538 36 GLU 36 .4426 -1.7714 999.9900 -1.0323 .3899 -.4928 .3403 .0832 .1903 -.2580 37 SER 37 .1093 999.9900 -.7153 999.9900 .7781 .0573 -.3271 .5872 .2063 .0864 38 LYS 38 -1.0228 .8340 999.9900 -.4035 .7669 -.0458 -.4874 -.3881 -.4294 -.1578 39 THR 39 -.6341 999.9900 -.2947 999.9900 .6695 -.0864 -.9513 .5502 -.0754 -.1321 40 LEU 40 -.1836 -1.4036 999.9900 999.9900 -2.5031 -1.3634 .0172 -.0437 -.0183 -.8234 41 VAL 41 .3116 999.9900 -1.0788 999.9900 .4426 -.1082 .2848 .5141 .4185 .0949 42 VAL 42 .3758 999.9900 .5873 999.9900 -.1376 .2752 .3888 .5825 .5018 .3594 43 VAL 43 .4158 999.9900 .8055 999.9900 .3827 .5347 .5025 .5856 .5510 .5384 44 ASP 44 -.1312 -1.4992 999.9900 999.9900 .5121 -.3728 .5323 .3599 .4317 -.0452 45 PHE 45 -.2560 .8396 999.9900 999.9900 -.5721 .0038 .0556 .4881 .3079 .1110 46 THR 46 .3976 999.9900 -.2947 999.9900 -.7236 -.2069 .5434 .2141 .3513 .0274 47 ALA 47 -.7739 999.9900 999.9900 999.9900 -2.1366 -1.4552 -.6591 .3499 -.0705 -.8049 48 SER 48 .6980 999.9900 -.7153 999.9900 -1.1621 -.3931 .4250 .3748 .3957 -.0759 49 TRP 49 -.6038 -.9290 999.9900 999.9900 -.1614 -.5647 .1796 .5591 .4010 -.1911 50 CYS 50 .1379 -2.0054 999.9900 .2382 -.3261 -.4889 .5839 .2464 .3871 -.1875 51 GLY 51 .2590 999.9900 999.9900 999.9900 .7185 .4887 .1652 -.3997 -.1486 .1857 52 PRO 52 .6171 999.9900 999.9900 999.9900 .6931 .6551 .2020 .4533 .3486 .4914 53 CYS 53 1.0621 -.9113 999.9900 .2382 .0994 .1221 .2421 .4065 .3380 .1895 54 ARG 54 .6655 .8024 999.9900 .5548 .6379 .6431 .5954 .6276 .6142 .6341 55 PHE 55 .6090 .7639 999.9900 999.9900 -.4285 .3148 .4919 .5565 .5296 .3986 56 ILE 56 -1.4952 -1.1818 999.9900 999.9900 .4912 -.7286 .2663 .6038 .4631 -.2632 57 ALA 57 .6648 999.9900 999.9900 999.9900 .4999 .5823 -.9355 -.4483 -.6513 -.0548 58 PRO 58 .4698 999.9900 999.9900 999.9900 .7618 .6158 .5606 .5648 .5630 .5893 59 PHE 59 1.1962 .8308 999.9900 999.9900 .2172 .7481 .5903 .6018 .5970 .6873 60 PHE 60 .7405 .7639 999.9900 999.9900 .6382 .7142 .5765 .4836 .5223 .6405 61 ALA 61 .3573 999.9900 999.9900 999.9900 -.1129 .1222 .6346 .6786 .6603 .3894 62 ASP 62 .6354 -.5463 999.9900 999.9900 -1.3622 -.4244 -.3365 .4816 .1407 -.2256 63 LEU 63 .8786 -.8335 999.9900 999.9900 .5293 .1915 .5463 .5271 .5351 .3296 64 ALA 64 .9879 999.9900 999.9900 999.9900 .4999 .7439 .6846 .6302 .6529 .7006 65 LYS 65 -.0957 .1966 999.9900 .1140 .8827 .2423 .4242 -.0724 .1345 .2233 66 LYS 66 .0419 1.2989 999.9900 1.2672 .5595 .8869 .5458 .5436 .5445 .7892 67 LEU 67 -1.5047 .9108 999.9900 999.9900 .6486 .0182 .3588 .5169 .4510 .1861 68 PRO 68 -.4052 999.9900 999.9900 999.9900 .5793 .0870 .6557 .5478 .5928 .3444 69 ASN 69 .2191 -1.2512 999.9900 999.9900 .6279 -.1347 .0081 .5907 .3479 .0389 70 VAL 70 .1037 999.9900 .1416 999.9900 .7394 .3283 -.6850 .6052 .0676 .1810 71 LEU 71 .0986 -1.8410 999.9900 999.9900 -.2242 -.6555 .0381 .0000 .0159 -.3857 72 PHE 72 .1097 .5589 999.9900 999.9900 .5495 .4060 .3473 .6112 .5012 .4353 73 LEU 73 -.4552 -1.5262 999.9900 999.9900 .9730 -.3361 .1730 .2600 .2238 -.1151 74 LYS 74 -.6747 -2.9005 999.9900 -.4035 -.1497 -.9064 -.1602 -.2242 -.1975 -.7023 75 VAL 75 .3758 999.9900 .5873 999.9900 -.8010 .0540 .1425 .6861 .4596 .1981 76 ASP 76 -.3017 -1.1348 999.9900 999.9900 -.7687 -.7351 -.3942 .5366 .1488 -.4126 77 THR 77 .4802 999.9900 -.2947 999.9900 .7766 .3207 -.1278 .3421 .1463 .2353 78 ASP 78 .2706 -.7325 999.9900 999.9900 -1.0225 -.4948 .4462 .2321 .3213 -.1612 79 GLU 79 -.9729 -.4584 999.9900 -1.0323 .2865 -.5443 .5387 -.0515 .1944 -.2816 80 LEU 80 -2.2364 -1.4996 999.9900 999.9900 -1.8015 -1.8458 -.6751 .4725 -.0057 -1.1480 81 LYS 81 .8536 -1.8181 999.9900 -.0770 .2547 -.1728 .2669 .4099 .3503 -.0267 82 SER 82 1.1864 999.9900 .8786 999.9900 .5740 .8797 .6225 .5760 .5954 .7675 83 VAL 83 1.0462 999.9900 .3968 999.9900 .2853 .5761 .6698 .5628 .6074 .5922 84 ALA 84 .9879 999.9900 999.9900 999.9900 .4419 .7149 .5950 .6816 .6455 .6766 85 SER 85 .5030 999.9900 .3727 999.9900 -.3810 .1649 .5695 .6269 .6030 .3382 86 ASP 86 1.3227 -.2599 999.9900 999.9900 .0375 .3668 .5303 .4107 .4606 .4083 87 TRP 87 -.7928 .9281 999.9900 999.9900 .4467 .1940 .5671 .5263 .5433 .3351 88 ALA 88 -3.0686 999.9900 999.9900 999.9900 .6550 -1.2068 .1449 .2624 .2135 -.5016 89 ILE 89 -2.2875 .2838 999.9900 999.9900 .4509 -.5176 -.7194 .6271 .0660 -.3290 90 GLN 90 -1.4685 -.9749 999.9900 1.3059 .5113 -.1565 .0281 .5430 .3285 -.0092 91 ALA 91 -.9979 999.9900 999.9900 999.9900 .2428 -.3776 -.4360 .5802 .1568 -.1527 92 MET 92 -.5247 .2428 999.9900 .9587 -1.9874 -.3277 .6437 -.1973 .1531 -.1440 93 PRO 93 -1.0936 999.9900 999.9900 999.9900 .7618 -.1659 -.3355 .6193 .2215 -.0120 94 THR 94 .4874 999.9900 1.1473 999.9900 -1.1761 .1528 -.3687 .6864 .2468 .1552 95 PHE 95 -.2457 .8160 999.9900 999.9900 -.0075 .1876 -2.3540 .2748 -.8205 -.3033 96 MET 96 -.8637 .0433 999.9900 1.7963 -1.9874 -.2529 -.6852 -.5209 -.5894 -.3696 97 PHE 97 -.2457 .1608 999.9900 999.9900 .3416 .0856 -1.4264 .2989 -.4200 -.1742 98 LEU 98 -1.2966 -1.9980 999.9900 999.9900 -.8739 -1.3895 -1.5649 -.1954 -.7660 -1.1858 99 LYS 99 -.6960 .4083 999.9900 .5131 .2547 .1987 -.1886 .4391 .1776 .1777 100 GLU 100 -1.4945 .5971 999.9900 -1.0323 .1264 -.4508 .5803 .3342 .4367 -.1481 101 GLY 101 .8709 999.9900 999.9900 999.9900 .6890 .7800 .4839 .5400 .5151 .6460 102 LYS 102 -.3161 .8340 999.9900 .6506 .7460 .5130 .4927 .5559 .5296 .5162 103 ILE 103 -.8418 -1.0628 999.9900 999.9900 -1.0155 -.9734 .4076 .5030 .4633 -.4019 104 LEU 104 -1.6816 .8847 999.9900 999.9900 -.9806 -.5925 -.0282 .4899 .2740 -.2632 105 ASP 105 -.7005 -2.4630 999.9900 999.9900 -.3974 -1.1870 -1.9948 .0749 -.7875 -1.0962 106 LYS 106 -.1919 .7114 999.9900 .3546 .5595 .3577 -.6441 .0483 -.2402 .1704 107 VAL 107 .3894 999.9900 .5873 999.9900 .6959 .5575 -.2456 .6737 .2906 .4201 108 VAL 108 .2313 999.9900 -1.0788 999.9900 .6734 -.0580 -.0450 .4860 .2648 .0534 109 GLY 109 -.5702 999.9900 999.9900 999.9900 -.0631 -.3166 .2556 .6381 .4681 .0651 110 ALA 110 -1.5027 999.9900 999.9900 999.9900 -1.8670 -1.6848 .3919 .6475 .5410 -.5826 111 LYS 111 -.9887 1.2989 999.9900 .3546 -2.0338 -.2029 -.7381 .4514 -.0442 -.1859 112 LYS 112 .9451 .7597 999.9900 .2495 -.3378 .3732 .3975 .0088 .1707 .3246 113 ASP 113 .9921 -.7868 999.9900 999.9900 -.1878 .0058 .1810 .5649 .4049 .1527 114 GLU 114 .6833 -2.8418 999.9900 -1.0323 .3223 -.7171 .4877 .1051 .2645 -.3793 115 LEU 115 .8786 .3099 999.9900 999.9900 .7348 .6411 .2750 .3710 .3310 .5139 116 GLN 116 1.0064 .2115 999.9900 1.3059 .9038 .8569 .6631 .5066 .5718 .7662 117 SER 117 .8651 999.9900 -.7153 999.9900 .6705 .2734 .3684 .5484 .4734 .3474 118 THR 118 1.2375 999.9900 .6346 999.9900 .1586 .6769 .6393 .6073 .6206 .6555 119 ILE 119 1.0067 .6227 999.9900 999.9900 .5300 .7198 .5116 .6400 .5865 .6622 120 ALA 120 .8001 999.9900 999.9900 999.9900 -.1129 .3436 .6417 .6714 .6591 .5001 121 LYS 121 1.0838 .7020 999.9900 -.4035 -.1497 .1658 .1677 .1568 .1613 .1648 122 HIS 122 .1079 .8624 999.9900 999.9900 .1122 .3609 .4754 .4672 .4706 .4050 123 LEU 123 -1.4828 -2.7185 999.9900 999.9900 .6708 -1.1768 -.2969 .2538 .0243 -.7147 124 ALA 124 999.9900 999.9900 999.9900 999.9900 999.9900 .0000 -.1113 .5049 .2408 .1968 Means: -.1248 -.2251 .0760 .2532 .0517 -.0330 .0769 .3971 .2633 .0715 2.00 refined_16