1 GLY 1 999.9900 999.9900 999.9900 999.9900 .5429 .5429 -.0454 .6852 .3199 .3942 2 HIS 2 -.5497 -.9211 999.9900 999.9900 .3381 -.3776 .2847 .5344 .4303 -.0627 3 HIS 3 -1.1973 -.8163 999.9900 999.9900 -.1902 -.7346 -.2315 .5518 .2254 -.3767 4 HIS 4 -3.0884 -.9211 999.9900 999.9900 .5185 -1.1637 -.3700 -.0599 -.1891 -.7842 5 HIS 5 -2.5191 -.1263 999.9900 999.9900 -.1902 -.9452 -.7748 .5607 .0042 -.6099 6 HIS 6 -1.0475 .8055 999.9900 999.9900 .2322 -.0033 -.1067 .4710 .2303 .0709 7 HIS 7 -.7145 -.1263 999.9900 999.9900 -.3908 -.4105 -.1633 .5097 .2293 -.1770 8 LEU 8 -2.6981 -2.4128 999.9900 999.9900 .3346 -1.5921 .2839 .5063 .4136 -.7972 9 GLU 9 -3.2255 -.2011 999.9900 -1.0323 .3899 -1.0173 -.5903 .0001 -.2459 -.7765 10 CYS 10 -.1941 999.9900 .1296 999.9900 1.1923 .3759 -.1612 .4578 .1999 .2849 11 SER 11 -2.2020 999.9900 -.7153 999.9900 .3088 -.8695 .2153 .5546 .4133 -.3677 12 SER 12 1.0911 999.9900 -.7153 999.9900 .8558 .4105 .2742 .4671 .3867 .3946 13 ASP 13 -2.3854 -.3515 999.9900 999.9900 -.1878 -.9749 .2076 .3009 .2620 -.4832 14 SER 14 -1.4442 999.9900 -.7153 999.9900 .3088 -.6169 .1901 .1473 .1652 -.3027 15 LEU 15 -1.6261 -1.1251 999.9900 999.9900 .4774 -.7579 -1.2908 .4319 -.2859 -.6265 16 GLN 16 -3.1236 1.0195 999.9900 1.3059 -1.2230 -.5053 .1291 -.1633 -.0415 -.3426 17 LEU 17 -.4416 .8730 999.9900 999.9900 -1.8015 -.4567 -.9180 .1066 -.3203 -.4363 18 HIS 18 -.6701 .0958 999.9900 999.9900 -.3908 -.3217 -.3690 .3884 .0728 -.1891 19 ASN 19 -1.1452 -.1757 999.9900 999.9900 -.7214 -.6808 -.0831 -.1137 -.1009 -.4478 20 VAL 20 .0764 999.9900 .8055 999.9900 .5776 .4865 .4145 .5858 .5144 .4920 21 PHE 21 -.2560 .8308 999.9900 999.9900 .2172 .2640 -.2389 .6002 .2506 .2307 22 VAL 22 -.3909 999.9900 -.0276 999.9900 -.7002 -.3729 -.1238 .5483 .2683 -.1388 23 TYR 23 -.5975 -.4266 999.9900 999.9900 .7393 -.0949 .3824 .6427 .5342 .1481 24 GLY 24 -1.9441 999.9900 999.9900 999.9900 .4101 -.7670 .4162 .6821 .5639 -.1089 25 SER 25 .9506 999.9900 -.0289 999.9900 -.3096 .2040 .4151 .5924 .5186 .3239 26 PHE 26 -1.9971 .3397 999.9900 999.9900 .7573 -.3000 .5117 .6166 .5729 .0456 27 GLN 27 -.1264 -.1712 999.9900 1.3059 .7898 .4495 .5314 .6349 .5918 .4941 28 ASP 28 -.0565 -2.4630 999.9900 999.9900 -.2530 -.9242 .6611 .5674 .6064 -.3088 29 PRO 29 .4698 999.9900 999.9900 999.9900 .7944 .6321 .5515 .5332 .5408 .5872 30 ASP 30 .9921 -.5889 999.9900 999.9900 -1.0225 -.2064 .6410 .5008 .5592 .1045 31 VAL 31 .7683 999.9900 .6672 999.9900 .6734 .7030 .5863 .6308 .6123 .6652 32 ILE 32 .7958 -.3653 999.9900 999.9900 -.1449 .0952 .5021 .4047 .4453 .2385 33 ASN 33 .7786 .9251 999.9900 999.9900 .4840 .7292 .0364 .6384 .3876 .5725 34 VAL 34 -.4049 999.9900 .3968 999.9900 -1.3636 -.4573 .5233 .6628 .6047 -.0371 35 MET 35 1.1168 -2.5481 999.9900 .9587 .0476 -.1063 .6152 .5479 .5759 .1230 36 LEU 36 -3.7702 -3.3760 999.9900 999.9900 -1.0998 -2.7486 -.1319 -.8396 -.5447 -1.8435 37 ASP 37 -3.3417 -.3515 999.9900 999.9900 .5431 -1.0500 .4095 .6719 .5626 -.4137 38 ARG 38 -.3214 .0264 999.9900 .1593 .6379 .1323 .3193 .5013 .4255 .2117 39 THR 39 -.3093 999.9900 -.8810 999.9900 -1.0006 -.7303 .4560 .5757 .5258 -.2319 40 PRO 40 .4197 999.9900 999.9900 999.9900 .4949 .4573 .5318 .4316 .4733 .4695 41 GLU 41 -.7635 .7809 999.9900 -1.0323 -.5746 -.3974 .3927 .6720 .5556 -.0875 42 ILE 42 .2593 .2838 999.9900 999.9900 -.8571 -.1047 -.7159 .6347 .0719 -.0791 43 VAL 43 .0764 999.9900 -1.0788 999.9900 -.8010 -.6011 -.2332 .5584 .2286 -.2956 44 SER 44 -.1309 999.9900 .3727 999.9900 .2374 .1597 -.2077 .3929 .1426 .1329 45 ALA 45 -.7438 999.9900 999.9900 999.9900 .8152 .0357 -.0237 .6350 .3605 .1707 46 THR 46 .4909 999.9900 1.1473 999.9900 -.1848 .4845 .0717 .5515 .3516 .4153 47 LEU 47 -.8349 .3419 999.9900 999.9900 .7348 .0806 .3971 .4394 .4218 .2157 48 PRO 48 -.2605 999.9900 999.9900 999.9900 .8563 .2979 .1104 .5986 .3951 .3262 49 GLY 49 .6263 999.9900 999.9900 999.9900 .4303 .5283 .1234 .6151 .3965 .4488 50 PHE 50 .1414 .5510 999.9900 999.9900 .2172 .3032 -.2097 .5922 .2580 .2584 51 GLN 51 -.3431 .1562 999.9900 1.3059 .5113 .4076 .2921 .5354 .4341 .4096 52 ARG 52 -.4063 -.0419 999.9900 .7862 -.2445 .1759 -1.0755 .3558 -.2406 .0228 53 PHE 53 -.0970 -.9296 999.9900 999.9900 -2.2412 -1.0893 -1.5755 .2705 -.4987 -.9146 54 ARG 54 -.7228 -2.0954 999.9900 .1593 -1.7309 -.8461 -.8203 .0580 -.3080 -.7133 55 LEU 55 -3.7702 .8847 999.9900 999.9900 -1.5756 -1.4870 .0951 -.5367 -.2734 -.9805 56 LYS 56 -3.5196 .7568 999.9900 .3240 -.5755 -.5381 .2550 -.4090 -.1323 -.4063 57 GLY 57 -2.0431 999.9900 999.9900 999.9900 .4883 -.7774 .4441 .6949 .5834 -.1039 58 ARG 58 -.0269 -2.8571 999.9900 .1593 -.8847 -.6900 -.9593 -.1920 -.5117 -.6573 59 LEU 59 -.7230 -.0082 999.9900 999.9900 -2.5031 -1.0781 -1.9680 .0820 -.7722 -1.0241 60 TYR 60 -1.5571 .2322 999.9900 999.9900 -.0463 -.4570 .1484 -.3106 -.1193 -.3067 61 PRO 61 -3.6843 999.9900 999.9900 999.9900 -1.6867 -2.6855 -.8482 .1390 -.2723 -1.5201 62 CYS 62 .1379 999.9900 .1296 999.9900 .2612 .1762 -.2554 .3888 .1204 .1324 63 ILE 63 -.4647 -.0177 999.9900 999.9900 .1133 -.1230 -.7073 .6583 .0893 -.0836 64 VAL 64 .0815 999.9900 -.2457 999.9900 .6959 .1772 .2967 .4279 .3732 .2512 65 PRO 65 -.0828 999.9900 999.9900 999.9900 -.2912 -.1870 .1640 .3060 .2468 .0240 66 SER 66 -.7578 999.9900 -.7153 999.9900 -.1819 -.5517 .1925 .1463 .1655 -.2633 67 GLU 67 .6116 1.1195 999.9900 -1.0323 -1.5390 -.2101 .5762 .4950 .5288 .0385 68 LYS 68 -2.0221 1.1776 999.9900 -.0397 .0060 -.1836 .1688 .1298 .1461 -.0885 69 GLY 69 -.2647 999.9900 999.9900 999.9900 .4303 .0828 -.2636 .3100 .0550 .0530 70 GLU 70 -.8707 -.1645 999.9900 -1.0323 .6424 -.3563 .4171 .6533 .5549 -.0591 71 VAL 71 .5332 999.9900 .3968 999.9900 -.4490 .1603 -.7574 .5410 .0000 .0529 72 HIS 72 -.6701 -1.5062 999.9900 999.9900 -1.6368 -1.2710 -1.4140 .2099 -.4667 -1.0035 73 GLY 73 -1.7079 999.9900 999.9900 999.9900 -.3938 -1.0508 -1.4232 .6176 -.2894 -.7268 74 LYS 74 -.2799 -1.5918 999.9900 .1140 -2.0338 -.7355 -.7195 .4561 -.0337 -.5630 75 VAL 75 .5332 999.9900 .4980 999.9900 .3827 .4713 .1332 .4698 .3295 .4034 76 LEU 76 -.4065 .5280 999.9900 999.9900 .7753 .2989 -.2603 .2139 .0163 .1701 77 MET 77 -.1902 -.6258 999.9900 .9587 1.2917 .3586 -.1797 .4625 .1949 .2862 78 GLY 78 -.3903 999.9900 999.9900 999.9900 .9364 .2731 .3180 .6628 .5096 .3817 79 VAL 79 -.7345 999.9900 -1.0788 999.9900 -.3121 -.7084 .2405 .3654 .3133 -.3039 80 THR 80 -.7170 999.9900 .6346 999.9900 .0572 -.0084 .5825 .6028 .5944 .2320 81 SER 81 .9076 999.9900 -.0289 999.9900 .6235 .5008 .4231 .3211 .3636 .4493 82 ASP 82 1.3227 -.5059 999.9900 999.9900 .9215 .5794 -.8541 .6149 .0028 .2998 83 GLU 83 .0765 .5971 999.9900 -1.0323 -.3984 -.1893 .1447 .2051 .1799 -.0679 84 LEU 84 1.1349 -2.3037 999.9900 999.9900 -.2790 -.4826 .1534 .2458 .2073 -.2097 85 GLU 85 .6833 -.2670 999.9900 -1.0323 -1.0906 -.4267 .4386 .3614 .3936 -.1511 86 ASN 86 .9642 -.5828 999.9900 999.9900 .4840 .2885 .2563 .4375 .3620 .3118 87 LEU 87 .8475 .8730 999.9900 999.9900 .0933 .6046 .6236 .6509 .6395 .6176 88 ASP 88 .9921 -.5059 999.9900 999.9900 .5431 .3431 -.0034 .6558 .3811 .3363 89 ALA 89 .7636 999.9900 999.9900 999.9900 -.0105 .3765 .5040 .6565 .5929 .4784 90 VAL 90 -.1888 999.9900 -1.0788 999.9900 -.1376 -.4684 -.1627 .2786 .0947 -.2579 91 GLU 91 -.1289 .5701 999.9900 -1.0323 -1.2865 -.4694 .4934 .6879 .6069 -.1160 92 GLY 92 .0582 999.9900 999.9900 999.9900 .4883 .2733 .4941 .2332 .3492 .3185 93 ASN 93 1.0488 -2.3357 999.9900 999.9900 .4840 -.2676 .5303 .4146 .4628 .0284 94 GLU 94 -1.2977 -.6497 999.9900 .3501 -.5746 -.5430 .4152 .6631 .5598 -.1823 95 TYR 95 -.3077 .4149 999.9900 999.9900 .9193 .3422 .4004 .5815 .5060 .4017 96 GLU 96 -.4615 .7809 999.9900 -1.0323 -.6780 -.3477 .6323 .5428 .5801 -.0360 97 ARG 97 -.4945 -.3536 999.9900 .6901 .4837 .2031 -.1929 .2737 .0793 .1567 98 VAL 98 -.0582 999.9900 -.5532 999.9900 -1.1891 -.6002 -1.1493 .3188 -.2929 -.5262 99 THR 99 .4171 999.9900 -.8810 999.9900 -1.3910 -.6183 .2762 .3163 .2996 -.2525 100 VAL 100 -.7132 999.9900 -.0276 999.9900 -.3121 -.3509 .2071 .6732 .4790 -.0345 101 GLY 101 -.9638 999.9900 999.9900 999.9900 .2782 -.3428 .3180 .4876 .4122 .0300 102 ILE 102 -1.0140 -2.2551 999.9900 999.9900 .3195 -.9832 -.1661 .5713 .2640 -.5089 103 VAL 103 .3758 999.9900 .8055 999.9900 -.6089 .1908 .4325 .3920 .4089 .2794 104 ARG 104 -.5270 -.0300 999.9900 .6901 .6017 .2850 .3310 .5373 .4514 .3276 105 GLU 105 -.4382 .5701 999.9900 -1.0323 -.1261 -.2566 .3684 .6312 .5217 -.0045 106 ASP 106 -.2299 -.8253 999.9900 999.9900 -.3974 -.4842 .5795 .5244 .5473 -.0698 107 ASN 107 -1.2316 -1.1653 999.9900 999.9900 -2.3288 -1.5753 .4174 .2801 .3373 -.8057 108 SER 108 -1.8983 999.9900 -.7153 999.9900 -.3810 -.9982 .3697 .0390 .1768 -.5172 109 GLU 109 -.3633 .4305 999.9900 -1.0323 .6424 -.0807 -.2841 .2854 .0481 -.0536 110 LYS 110 -.3350 .1550 999.9900 .9443 -.4892 .2439 -.1213 .6126 .3068 .2444 111 MET 111 -.4857 .8830 999.9900 .9587 .3104 .4166 -3.0781 -.3622 -1.4939 -.2957 112 ALA 112 -1.1448 999.9900 999.9900 999.9900 -1.0083 -1.0765 -.0946 .5114 .2589 -.4341 113 VAL 113 -1.1433 999.9900 -1.0788 999.9900 -.3121 -.8447 -.1485 .6505 .3176 -.4064 114 LYS 114 -.3811 -2.1617 999.9900 .5131 .2547 -.2524 -.7782 .4040 -.0886 -.2337 115 THR 115 -.5830 999.9900 -.8810 999.9900 .6695 -.2648 -.3851 .5278 .1474 -.1304 116 TYR 116 -.2255 .8258 999.9900 999.9900 -1.9776 -.4591 -.7998 .1216 -.2623 -.4111 117 MET 117 -.3657 -1.1990 999.9900 .9587 -.8385 -.3611 -.0027 -.2732 -.1605 -.2867 118 TRP 118 -.1712 -.0403 999.9900 999.9900 -1.6678 -.6264 -.1264 .1899 .0581 -.3631 119 ILE 119 .7069 .4983 999.9900 999.9900 .7362 .6471 .3835 .0486 .1881 .4747 120 ASN 120 -.7402 1.2520 999.9900 999.9900 .6279 .3799 .1788 .2841 .2402 .3205 121 LYS 121 .9480 1.1488 999.9900 .6133 -.5755 .5496 .4291 .6443 .5546 .5459 122 ALA 122 -2.0946 999.9900 999.9900 999.9900 .8018 -.6464 -.4059 .4575 .0977 -.3103 123 ASP 123 -.6569 -1.1348 999.9900 999.9900 -.3226 -.7048 .4771 .5211 .5028 -.2232 124 PRO 124 -1.8432 999.9900 999.9900 999.9900 -.4005 -1.1218 .4646 .4812 .4743 -.3245 125 ASP 125 -1.5212 -.3515 999.9900 999.9900 .6856 -.3957 .5547 .5222 .5358 -.0220 126 MET 126 -1.2959 -.2135 999.9900 .9587 .4206 -.0325 .5785 .5907 .5856 .1732 127 PHE 127 -1.5081 .2658 999.9900 999.9900 -.9498 -.7307 -.7661 -.5213 -.6233 -.6959 128 GLY 128 -2.9723 999.9900 999.9900 999.9900 -2.3699 -2.6711 -3.0602 -.6765 -1.7359 -2.2697 129 GLU 129 -.4497 .6653 999.9900 -1.0323 .7127 -.0260 .0094 .6043 .3565 .0850 130 TRP 130 .0151 -1.1671 999.9900 999.9900 .4467 -.2351 .4775 .4369 .4538 .0418 131 ASN 131 -2.8943 -.1227 999.9900 999.9900 -.2632 -1.0934 .1149 .2479 .1925 -.5835 132 PHE 132 .6090 .0348 999.9900 999.9900 -.5721 .0239 -1.6314 -.3324 -.8737 -.3784 133 GLU 133 .8733 .4305 999.9900 -1.0323 .3223 .1484 .6909 .5481 .6076 .3055 134 GLU 134 1.0761 .7809 999.9900 -1.0323 .2865 .2778 .4843 .6002 .5519 .3659 135 TRP 135 .8412 -.5700 999.9900 999.9900 .0811 .1174 .4819 .3639 .4131 .2396 136 LYS 136 .9480 .7568 999.9900 .4411 -1.4057 .2363 .5366 .3154 .4076 .2905 137 ARG 137 .9011 -.4990 999.9900 .7862 .5640 .5077 .5456 .3192 .4135 .4862 138 LEU 138 -.3532 -2.1315 999.9900 999.9900 .4774 -.6691 .3474 .5261 .4516 -.2268 139 HIS 139 .1408 -.5551 999.9900 999.9900 .5185 .0347 .4476 .5941 .5330 .2292 140 LYS 140 .7090 .8340 999.9900 -.0397 -.4892 .1949 .5533 .5094 .5277 .2910 141 LYS 141 1.0429 -2.9005 999.9900 1.0822 .5595 .1733 .1786 -.0162 .0650 .1470 142 LYS 142 1.2214 .7020 999.9900 1.0822 .8827 .9941 .5488 .6830 .6271 .8860 143 PHE 143 .6090 .8396 999.9900 999.9900 .7193 .7226 .4802 .5930 .5460 .6482 144 ILE 144 .0556 -.0177 999.9900 999.9900 -.0740 -.0121 -.0181 .3716 .2092 .0635 145 GLU 145 1.0761 .4305 999.9900 -1.0323 .3899 .2160 .4129 .6708 .5633 .3246 146 THR 146 .7219 999.9900 .9776 999.9900 .5490 .7495 .4486 .4873 .4711 .6369 147 PHE 147 .7405 .0419 999.9900 999.9900 .4513 .4112 -.2561 .1152 -.0395 .2186 148 LYS 148 .9451 .3079 999.9900 .8416 .1791 .6231 .5472 .3126 .4104 .5679 149 LYS 149 .8536 -2.9005 999.9900 .8261 .4783 .0167 -.0831 .3112 .1469 .0445 150 ILE 150 .3698 .6227 999.9900 999.9900 -2.1444 -.3839 .2819 .6219 .4802 -.0496 151 MET 151 -.0078 -.4050 999.9900 .9587 .6113 .2893 .5788 .1687 .3396 .3174 152 GLU 152 .8733 .4207 999.9900 -1.0323 .3899 .1629 -.0981 .2692 .1161 .1371 153 CYS 153 .8160 999.9900 .8629 999.9900 -.3261 .4509 .3051 .4658 .3988 .4247 154 LYS 154 .0419 1.1488 999.9900 .3546 .5595 .4919 .5371 .3798 .4454 .4824 155 LYS 155 1.0838 -2.4344 999.9900 -.4035 -.5755 -.5466 .0600 -1.0578 -.5920 -.5330 156 LYS 156 -1.8261 .8340 999.9900 -.4035 -1.0384 -.5675 .5099 .4256 .4607 -.2717 157 PRO 157 .4216 999.9900 999.9900 999.9900 .9143 .6679 .3570 .5712 .4819 .5660 158 GLN 158 -.2303 -.2368 999.9900 1.3059 .7055 .3861 .0790 .6128 .3904 .3727 159 GLY 159 -3.4864 999.9900 999.9900 999.9900 -.8367 -2.1615 .4577 .6629 .5717 -.8006 160 GLN 160 -.7947 -.0698 999.9900 2.7911 -1.2230 .1759 -.0945 .3572 .1690 .1610 161 GLY 161 -1.9441 999.9900 999.9900 999.9900 -.6865 -1.3153 .3074 .1543 .2223 -.5422 162 ASN 162 -.9968 -1.0148 999.9900 999.9900 -.4633 -.8250 .4019 .5427 .4840 -.3061 163 ASP 163 -.3542 -1.0518 999.9900 999.9900 -.1266 -.5109 -.7389 .0741 -.2646 -.4395 164 ASP 164 -1.0430 -1.1062 999.9900 999.9900 -2.2874 -1.4789 -.2666 .3139 .0720 -.8779 165 ILE 165 -.1408 -1.8577 999.9900 999.9900 1.0081 -.3301 .1793 .5972 .4231 -.0428 166 SER 166 -1.6828 999.9900 -.7153 999.9900 -.4586 -.9523 .2419 .6494 .4796 -.3931 167 HIS 167 -1.1973 .2436 999.9900 999.9900 -1.0138 -.6558 -.4300 .3913 .0491 -.4012 168 VAL 168 -2.1543 999.9900 -.2457 999.9900 -.3121 -.9040 -.2754 .1758 -.0122 -.5624 169 LEU 169 -.0977 .5315 999.9900 999.9900 .9730 .4689 -.1205 .6297 .3171 .3832 170 ARG 170 -2.0927 .8024 999.9900 1.0776 .6017 .2933 -.2392 .5320 .2107 .2513 171 GLU 171 -3.2255 -.4402 999.9900 -1.0323 .6899 -1.0020 -.1283 .2223 .0762 -.6524 172 ASP 172 -.6430 -1.0518 999.9900 999.9900 .5431 -.3839 -.4644 .5467 .1254 -.2139 173 GLN 173 999.9900 .1268 999.9900 1.3059 999.9900 .7163 .1380 .4659 .3254 .5091 Means: -.4982 -.2835 -.1389 .2723 -.1138 -.2150 .0106 .3813 .2262 -.0595 2.00 refined_3