1 MET 1 999.9900 -2.5481 999.9900 .9587 .0476 -.5140 .2594 .3773 .3237 -.1810 2 GLY 2 -3.4864 999.9900 999.9900 999.9900 .4303 -1.5280 .2820 .6437 .4829 -.5326 3 HIS 3 -3.0884 .4588 999.9900 999.9900 .5967 -.6776 -.2707 .2496 .0328 -.4108 4 HIS 4 -1.3805 -.2312 999.9900 999.9900 -.1902 -.6006 -.1872 .1890 .0322 -.3600 5 HIS 5 -2.5191 -.8163 999.9900 999.9900 .4328 -.9675 -1.0576 .2136 -.3161 -.7493 6 HIS 6 -.5497 1.0771 999.9900 999.9900 -1.0138 -.1621 .1156 .4556 .3139 .0170 7 HIS 7 -2.5191 .6122 999.9900 999.9900 -1.6368 -1.1812 -.4065 .3078 .0102 -.7285 8 HIS 8 -.5132 -.2312 999.9900 999.9900 -1.6368 -.7937 -.0551 .6101 .3330 -.3652 9 LEU 9 -1.4617 -1.9980 999.9900 999.9900 -1.5756 -1.6784 -.7632 .0659 -.2795 -1.1465 10 GLU 10 -.9070 .8225 999.9900 -1.0323 .3899 -.1817 -.4823 .5910 .1438 -.1030 11 MET 11 -.8637 .0756 999.9900 .9587 -.3043 -.0334 -.3633 .3168 .0334 -.0300 12 ALA 12 -2.4409 999.9900 999.9900 999.9900 .8416 -.7996 -.7435 .0922 -.2560 -.5627 13 SER 13 -.4678 999.9900 -.7153 999.9900 .1597 -.3411 -.2731 .4689 .1597 -.1655 14 GLU 14 -1.7373 .8225 999.9900 .3501 -.1867 -.1878 -.6048 -.5963 -.5999 -.3254 15 GLU 15 -2.3953 -2.8418 999.9900 -1.0323 .5390 -1.4326 -.5174 -1.6192 -1.1601 -1.3112 16 GLY 16 .9290 999.9900 999.9900 999.9900 .2296 .5793 .1854 .5412 .3831 .4713 17 GLN 17 -.5591 -.2368 999.9900 1.3059 .5113 .2553 -1.7334 .4290 -.4720 -.0472 18 VAL 18 .3372 999.9900 .6672 999.9900 .2505 .4183 .3205 .4430 .3919 .4037 19 ILE 19 -.4647 -.0177 999.9900 999.9900 .4912 .0029 -.6611 .5541 .0478 -.0197 20 ALA 20 -.7791 999.9900 999.9900 999.9900 .6227 -.0782 -.3118 .6189 .2311 .0377 21 CYS 21 .1379 999.9900 .8629 999.9900 .6355 .5454 -.3089 .6035 .2233 .3862 22 HIS 22 .0910 .0958 999.9900 999.9900 -.1902 -.0011 .4898 .6082 .5589 .2189 23 THR 23 .1631 999.9900 .7650 999.9900 -.2561 .2240 .4302 .5832 .5194 .3371 24 VAL 24 -.2793 999.9900 -1.0788 999.9900 .6025 -.2519 .4750 .5129 .4971 .0465 25 GLU 25 .8733 .8034 999.9900 -1.0323 .0339 .1696 .4406 .5003 .4754 .2699 26 THR 26 .8748 999.9900 .6346 999.9900 .1092 .5395 .4697 .5871 .5382 .5351 27 TRP 27 .3500 .3450 999.9900 999.9900 .2792 .3247 .6230 .6173 .6197 .4429 28 ASN 28 1.3908 .2165 999.9900 999.9900 .9106 .8393 .5802 .6203 .6036 .7437 29 GLU 29 .8604 .8034 999.9900 -1.0323 .5112 .2857 .5717 .5013 .5307 .3693 30 GLN 30 .9013 .4660 999.9900 1.3059 .2680 .7353 -.4423 .5759 .1516 .5125 31 LEU 31 .9913 .8847 999.9900 999.9900 .1315 .6692 -1.2807 .6800 -.1370 .2814 32 GLN 32 1.2265 .6816 999.9900 1.3059 .0346 .8121 .5006 .6040 .5609 .7255 33 LYS 33 1.0838 .8340 999.9900 .1140 .0525 .4397 .5927 .6777 .6423 .4955 34 ALA 34 .8001 999.9900 999.9900 999.9900 .7458 .7729 .5804 .6805 .6388 .7017 35 ASN 35 .2867 -.8859 999.9900 999.9900 -.0996 -.2329 .0728 .3083 .2102 -.0635 36 GLU 36 1.0761 -.3559 999.9900 -1.0323 .1264 -.0464 .4104 .6312 .5392 .1427 37 SER 37 .4533 999.9900 -.0289 999.9900 .2374 .2206 .1954 .5710 .4145 .2856 38 LYS 38 -1.0228 .3935 999.9900 1.4618 .0060 .4601 -.3428 .2713 .0155 .3184 39 THR 39 -.6474 999.9900 -.8810 999.9900 .7766 -.2506 -3.0114 .3037 -1.0776 -.6919 40 LEU 40 -.1479 -.8335 999.9900 999.9900 -.2242 -.4019 -1.4096 .5713 -.2541 -.4088 41 VAL 41 .3116 999.9900 -1.0788 999.9900 .0545 -.2376 .0684 .5172 .3302 -.0254 42 VAL 42 .3894 999.9900 .3968 999.9900 -.8010 -.0050 .0489 .4950 .3091 .1058 43 VAL 43 .5686 999.9900 -.0276 999.9900 -.4490 .0307 .0545 .6248 .3871 .1542 44 ASP 44 -.1930 -1.9171 999.9900 999.9900 -1.0225 -1.0442 .2015 .3112 .2655 -.5240 45 PHE 45 -.4296 .1608 999.9900 999.9900 .0736 -.0651 .1174 .4531 .3132 .0751 46 THR 46 -1.1398 999.9900 1.0667 999.9900 -2.7258 -.9329 -.0783 .4299 .2182 -.4894 47 ALA 47 -.8279 999.9900 999.9900 999.9900 -1.3426 -1.0852 .4040 .4028 .4033 -.3409 48 SER 48 .1589 999.9900 .3727 999.9900 .3749 .3022 .3429 .2591 .2940 .3017 49 TRP 49 -1.3140 -.8273 999.9900 999.9900 .2792 -.6207 .4020 .4688 .4410 -.1983 50 CYS 50 -.0684 -1.2586 999.9900 .2382 -.0920 -.2952 .6765 .6361 .6530 .0220 51 GLY 51 -1.1609 999.9900 999.9900 999.9900 .6270 -.2669 .2787 -.1099 .0628 -.0913 52 PRO 52 .6171 999.9900 999.9900 999.9900 .6188 .6180 .1695 .4252 .3187 .4577 53 CYS 53 .8160 -2.0054 999.9900 .2382 .7355 -.0539 .1240 .5128 .3508 .0702 54 ARG 54 .6655 .8024 999.9900 .6901 .4837 .6663 .4716 .6247 .5609 .6326 55 PHE 55 .7405 .7639 999.9900 999.9900 -.0075 .4990 .5085 .6933 .6163 .5398 56 ILE 56 -1.3063 -1.0280 999.9900 999.9900 .2717 -.6875 .1282 .5654 .3832 -.2738 57 ALA 57 .6648 999.9900 999.9900 999.9900 .8018 .7333 -.5275 -.3843 -.4439 .1387 58 PRO 58 .6171 999.9900 999.9900 999.9900 .4949 .5560 .6405 .6083 .6217 .5902 59 PHE 59 .8041 .8308 999.9900 999.9900 .5949 .7433 .4025 .6333 .5372 .6531 60 PHE 60 .6090 .5902 999.9900 999.9900 -.0075 .3972 .5739 .4493 .5012 .4430 61 ALA 61 .5364 999.9900 999.9900 999.9900 .3365 .4365 .6276 .6468 .6388 .5368 62 ASP 62 1.0815 -.4551 999.9900 999.9900 -1.0225 -.1320 .2671 .3850 .3359 .0512 63 LEU 63 .8786 .8847 999.9900 999.9900 .9565 .9066 .3299 .3566 .3455 .6813 64 ALA 64 .8001 999.9900 999.9900 999.9900 -.1129 .3436 .4818 .5051 .4954 .4185 65 LYS 65 -.0075 -.0337 999.9900 .7184 .6576 .4106 .5744 -.6824 -.1587 .2779 66 LYS 66 .0419 .7020 999.9900 .2495 .0060 .2498 .2503 .5222 .4089 .2888 67 LEU 67 -1.5047 .9108 999.9900 999.9900 -1.0998 -.5646 -.1921 .5176 .2219 -.2736 68 PRO 68 -.8137 999.9900 999.9900 999.9900 .9143 .0503 .6689 .2624 .4317 .2580 69 ASN 69 .0279 -.3237 999.9900 999.9900 .3127 .0056 .2497 .4761 .3818 .1485 70 VAL 70 .3372 999.9900 .3968 999.9900 .5258 .4199 -.6485 .6265 .0952 .2476 71 LEU 71 -.1775 .5315 999.9900 999.9900 .3648 .2396 .1956 .5492 .4019 .2927 72 PHE 72 .1032 .5589 999.9900 999.9900 .5949 .4190 -.5949 .5552 .0760 .2435 73 LEU 73 -.7230 -1.1113 999.9900 999.9900 -.2790 -.7044 -.3926 .1516 -.0752 -.4709 74 LYS 74 -.3099 .3782 999.9900 .9398 -.3378 .3220 -2.3660 .3588 -.7765 -.0567 75 VAL 75 .4077 999.9900 .4980 999.9900 .5521 .4859 -.4006 .4926 .1204 .3099 76 ASP 76 -.1054 -1.1646 999.9900 999.9900 -.5661 -.6120 -.3469 .4768 .1336 -.3412 77 THR 77 .1314 999.9900 .0483 999.9900 .5164 .2320 .4523 .4408 .4456 .3178 78 ASP 78 .2706 -1.1062 999.9900 999.9900 -.6624 -.4993 .4424 .4255 .4325 -.1260 79 GLU 79 -1.4314 .6687 999.9900 -1.0323 .1264 -.4171 .0064 .3883 .2292 -.2123 80 LEU 80 -2.2364 -1.5832 999.9900 999.9900 .3346 -1.1617 -.8470 .6224 .0102 -.7419 81 LYS 81 .8536 1.1488 999.9900 -.4035 .2547 .2900 .5192 .6378 .5884 .3724 82 SER 82 1.0911 999.9900 -.0289 999.9900 .1994 .4205 .4866 .6249 .5673 .4746 83 VAL 83 .7260 999.9900 .4980 999.9900 .4426 .5555 .6178 .5793 .5953 .5727 84 ALA 84 .6648 999.9900 999.9900 999.9900 .7458 .7053 .6978 .6799 .6873 .6971 85 SER 85 1.1864 999.9900 -.0289 999.9900 .3088 .4888 .5401 .6660 .6135 .5345 86 ASP 86 1.3227 -.3515 999.9900 999.9900 .0375 .3363 .4973 .6383 .5795 .4289 87 TRP 87 -.9742 .9281 999.9900 999.9900 .7198 .2246 .4894 .5646 .5333 .3455 88 ALA 88 -1.7531 999.9900 999.9900 999.9900 .7458 -.5036 .5887 .5604 .5722 .0355 89 ILE 89 -2.2875 -.0177 999.9900 999.9900 -1.2029 -1.1694 .1211 .5613 .3779 -.5651 90 GLN 90 -1.0351 .4476 999.9900 1.3059 -.2736 .1112 .3513 .6190 .5075 .2358 91 ALA 91 -1.0373 999.9900 999.9900 999.9900 .7881 -.1246 .2369 .6562 .4815 .1610 92 MET 92 -.2651 .8879 999.9900 .9587 -1.9874 -.1015 .5354 .2187 .3507 .0580 93 PRO 93 -2.6996 999.9900 999.9900 999.9900 -1.6867 -2.1932 -.6585 .6561 .1084 -1.0972 94 THR 94 .4874 999.9900 1.1473 999.9900 .7766 .8038 .0271 .4748 .2882 .5826 95 PHE 95 -.2457 .1033 999.9900 999.9900 .5949 .1508 -1.7935 .5024 -.4542 -.1677 96 MET 96 -.3206 .5321 999.9900 2.6340 .3104 .7890 -1.0124 .4645 -.1509 .4347 97 PHE 97 -.2457 .1608 999.9900 999.9900 .7573 .2241 -1.7554 .2563 -.5819 -.1653 98 LEU 98 -1.2966 -2.5464 999.9900 999.9900 .0933 -1.2499 -1.3810 .2268 -.4431 -.9808 99 LYS 99 -.6960 .4083 999.9900 1.2852 .2547 .5075 -.2848 .5120 .1800 .3950 100 GLU 100 -1.4945 .5971 999.9900 -1.0323 .4526 -.3693 .5802 .4555 .5074 -.0736 101 GLY 101 1.1139 999.9900 999.9900 999.9900 .3466 .7302 .5660 .7042 .6428 .6827 102 LYS 102 -.3543 .7114 999.9900 .2495 .5850 .2882 .5888 .3504 .4497 .3400 103 ILE 103 -.8951 .8778 999.9900 999.9900 .1133 .0320 .3752 .6962 .5625 .2335 104 LEU 104 -2.5767 .5236 999.9900 999.9900 -.9806 -1.0112 -.2633 .5827 .2302 -.5428 105 ASP 105 -.6293 -.8452 999.9900 999.9900 .3772 -.3658 -.0279 .5313 .2983 -.1188 106 LYS 106 -.2455 -2.1617 999.9900 .9587 .7460 .0512 .0275 .2522 .1585 .0765 107 VAL 107 .5686 999.9900 .6672 999.9900 .6959 .6439 .3820 .4379 .4146 .5503 108 VAL 108 .1037 999.9900 -1.0788 999.9900 .8960 -.0263 .3373 .6154 .4995 .1747 109 GLY 109 -.4135 999.9900 999.9900 999.9900 .6890 .1378 -.1621 .5912 .2564 .1761 110 ALA 110 -1.4499 999.9900 999.9900 999.9900 .6708 -.3896 -.2907 .4003 .1124 -.1674 111 LYS 111 -.9887 1.2989 999.9900 .4996 -2.6618 -.2705 -.2126 .4563 .1776 -.1584 112 LYS 112 .3699 -.2695 999.9900 .6812 .7460 .4418 .3499 .2610 .2980 .4028 113 ASP 113 .9343 -1.0518 999.9900 999.9900 .7118 .1981 .4066 .4168 .4125 .2835 114 GLU 114 .0765 .3642 999.9900 -1.0323 .5112 -.0201 .4978 .4848 .4902 .1504 115 LEU 115 .2902 .3099 999.9900 999.9900 .4504 .3502 .3147 .4977 .4215 .3726 116 GLN 116 .9732 -.4838 999.9900 1.3059 .1188 .4785 .6414 .5891 .6109 .5241 117 SER 117 .9076 999.9900 .3727 999.9900 .6705 .6503 .5454 .6479 .6052 .6288 118 THR 118 .8748 999.9900 -.2947 999.9900 -.1184 .1539 .3594 .5077 .4459 .2658 119 ILE 119 .5785 .8778 999.9900 999.9900 .1689 .5417 .4544 .6099 .5451 .5379 120 ALA 120 .8001 999.9900 999.9900 999.9900 -.2694 .2653 .3174 .5506 .4534 .3497 121 LYS 121 .9451 .8596 999.9900 .6906 .8827 .8137 .2812 -.3498 -.0869 .5714 122 HIS 122 .3273 .5385 999.9900 999.9900 .5185 .4614 .6192 .5761 .5941 .5159 123 LEU 123 -1.1256 -1.2835 999.9900 999.9900 .6708 -.5794 -.3632 .4120 .0890 -.3379 124 ALA 124 999.9900 999.9900 999.9900 999.9900 999.9900 .0000 .0209 .5856 .3436 .3033 Means: -.2083 -.0522 .1314 .4538 .1109 .0208 .0087 .4396 .2596 .1000 2.00 refined_4