1 MET 1 999.9900 -.1452 999.9900 .9587 .3104 .3746 .0943 .6592 .4025 .3755 2 ALA 2 -2.0946 999.9900 999.9900 999.9900 .4419 -.8263 -.1007 .6340 .3279 -.2799 3 ASP 3 -1.0430 -.2599 999.9900 999.9900 -1.1781 -.8270 -1.0497 .4096 -.1984 -.6242 4 THR 4 -1.1887 999.9900 -.8810 999.9900 .4476 -.5407 -.8302 .3055 -.1677 -.4294 5 GLY 5 -1.1293 999.9900 999.9900 999.9900 .3466 -.3914 -.6526 .6166 .0525 -.2047 6 GLU 6 -3.2255 .6046 999.9900 -1.0323 -.1867 -.9600 .3094 .5238 .4345 -.5011 7 VAL 7 .0764 999.9900 -1.0788 999.9900 -.1376 -.3800 -.4246 .3928 .0522 -.2343 8 GLN 8 -.3854 .6816 999.9900 1.3059 .0346 .4092 -.4833 .5423 .1150 .2826 9 PHE 9 .1414 -.1460 999.9900 999.9900 -.9498 -.3181 -.5687 .2737 -.0773 -.2499 10 MET 10 -.2520 -.4050 999.9900 .9587 .7725 .2685 .3763 .4014 .3909 .3086 11 LYS 11 -.5771 1.2989 999.9900 .1140 -2.6618 -.3424 .4032 .3194 .3543 -.1413 12 PRO 12 .3744 999.9900 999.9900 999.9900 .4949 .4347 -.0103 .5134 .2952 .3431 13 PHE 13 -.2986 -.1636 999.9900 999.9900 -.0075 -.1566 .4653 .5794 .5319 .1150 14 ILE 14 -.2299 -2.2551 999.9900 999.9900 .1689 -.7720 -.2082 .3224 .1013 -.4404 15 SER 15 .6370 999.9900 -.7153 999.9900 .5740 .1652 -.4241 .6474 .2009 .1438 16 GLU 16 .8171 .8225 999.9900 -1.0323 -.4821 .0313 .0669 .5033 .3215 .1159 17 LYS 17 -2.0221 .7114 999.9900 -.4035 -2.0338 -.8303 .2385 .3181 .2849 -.5136 18 SER 18 -.1309 999.9900 -.7153 999.9900 -.0703 -.3055 .1445 .4840 .3426 -.0576 19 SER 19 .4341 999.9900 -.0289 999.9900 .7151 .3735 .5515 .2522 .3769 .3848 20 LYS 20 -1.5887 .1550 999.9900 .1140 .8827 -.0646 .2269 .5975 .4431 .0716 21 SER 21 -.2454 999.9900 .3727 999.9900 .6705 .2659 .1784 .6737 .4673 .3300 22 LEU 22 -.1596 -1.8410 999.9900 999.9900 -.1723 -.7243 -.2306 .4330 .1565 -.3941 23 GLU 23 -.6642 -.8834 999.9900 -1.0323 -.4821 -.7655 .4209 .5497 .4961 -.3486 24 ILE 24 -.0918 .6227 999.9900 999.9900 .3195 .2835 .4847 .4903 .4880 .3651 25 PRO 25 .1313 999.9900 999.9900 999.9900 .5793 .3553 .4839 .1903 .3126 .3462 26 LEU 26 .8786 -1.4036 999.9900 999.9900 .6258 .0336 .1860 .0100 .0833 .0594 27 GLY 27 .7440 999.9900 999.9900 999.9900 .7185 .7312 .4620 .6899 .5886 .6536 28 PHE 28 -.5116 .8396 999.9900 999.9900 .2815 .2032 .5612 .6284 .6004 .3598 29 ASN 29 .9642 .2165 999.9900 999.9900 .5940 .5916 .5773 .6154 .5995 .5935 30 GLU 30 .6833 -2.8418 999.9900 .3501 -1.2865 -.7737 .2054 .2829 .2506 -.4344 31 TYR 31 .3338 .4609 999.9900 999.9900 -.1498 .2150 .4600 .5268 .4990 .3263 32 PHE 32 -1.9055 -.7766 999.9900 999.9900 -.9498 -1.2106 .2551 .0498 .1353 -.6654 33 PRO 33 -.1223 999.9900 999.9900 999.9900 .4021 .1399 -.1579 .5445 .2518 .1666 34 ALA 34 -.6837 999.9900 999.9900 999.9900 -.8374 -.7605 .4333 .1667 .2778 -.2303 35 PRO 35 .4011 999.9900 999.9900 999.9900 -.8366 -.2177 .2906 .1050 .1823 -.0100 36 PHE 36 -1.3242 -.7766 999.9900 999.9900 .1482 -.6509 -.0493 .2847 .1455 -.3434 37 PRO 37 -2.4417 999.9900 999.9900 999.9900 -.5244 -1.4831 -.5016 .4796 .0708 -.7470 38 ILE 38 -1.3252 -.0177 999.9900 999.9900 .6382 -.2349 .3122 .4954 .4191 .0206 39 THR 39 .3976 999.9900 .0483 999.9900 .8957 .4472 .4392 .5925 .5286 .4746 40 VAL 40 -.3909 999.9900 .3968 999.9900 .6959 .2339 .2558 -.7111 -.3082 .0493 41 ASP 41 -.6569 -2.0001 999.9900 999.9900 .2628 -.7981 .2830 .1731 .2188 -.3876 42 LEU 42 -.0536 .8710 999.9900 999.9900 .7753 .5309 -.3211 .0162 -.1243 .2576 43 LEU 43 -.1196 -1.8410 999.9900 999.9900 .4504 -.5034 .0090 .5175 .3056 -.1967 44 ASP 44 -1.3478 -1.1062 999.9900 999.9900 -.1266 -.8602 .1880 .3087 .2584 -.4168 45 TYR 45 -.4151 .5297 999.9900 999.9900 -1.0119 -.2991 .4585 .4800 .4710 .0082 46 SER 46 -2.5541 999.9900 -.7153 999.9900 -.2435 -1.1710 -.4829 .0276 -.1851 -.7937 47 GLY 47 -.7692 999.9900 999.9900 999.9900 .0951 -.3370 .4451 .6417 .5543 .1032 48 ARG 48 -.5855 1.0644 999.9900 .7862 .9385 .5979 .1436 .5746 .3950 .5297 49 SER 49 -.5771 999.9900 1.2119 999.9900 .9098 .5149 .2149 .5962 .4373 .4711 50 TRP 50 -.0034 -.2441 999.9900 999.9900 -.1614 -.1363 -.3908 .6266 .2027 -.0346 51 THR 51 .2423 999.9900 .8779 999.9900 -1.0006 .0399 -.0062 .4969 .2873 .1221 52 VAL 52 -.0145 999.9900 -1.0788 999.9900 -.2503 -.4478 -.6802 .6218 .0793 -.2804 53 ARG 53 -.5160 .8164 999.9900 .7862 -.7163 .2313 .4316 -.3600 -.0302 .1754 54 MET 54 -.2520 -1.1990 999.9900 .9587 -1.9874 -.6199 -.0383 .5520 .3061 -.3277 55 LYS 55 -.2023 1.2989 999.9900 .9312 -2.6618 .0595 -1.1481 .4444 -.2192 -.0581 56 LYS 56 -.7069 .2033 999.9900 .4411 -1.6664 -.2575 -3.1876 -.2317 -1.4633 -.6724 57 ARG 57 -1.5415 .8164 999.9900 .9503 .4837 .3318 .3465 .6121 .5014 .3740 58 GLY 58 -1.1938 999.9900 999.9900 999.9900 .4303 -.3818 -.4105 .6728 .1913 -.1253 59 GLU 59 -1.0629 -.9977 999.9900 1.1588 -1.0906 -.4981 .1926 .6664 .4690 -.1889 60 LYS 60 -.3038 .2165 999.9900 .7677 -.4892 .1918 .2101 .6009 .4381 .2528 61 VAL 61 -.0346 999.9900 .1416 999.9900 .7394 .2822 -.2142 .5303 .2201 .2325 62 PHE 62 -.2058 .8190 999.9900 999.9900 -.7419 -.0429 -.3690 .5376 .1598 .0080 63 LEU 63 -.7094 -1.4996 999.9900 999.9900 -.9806 -1.0632 -1.6478 -.2714 -.8449 -1.0217 64 THR 64 -4.2065 999.9900 -.8810 999.9900 .0022 -1.6951 .1784 .1191 .1438 -.9576 65 VAL 65 -1.2071 999.9900 -.0276 999.9900 -2.9040 -1.3796 -.3778 .5256 .1492 -.7982 66 GLY 66 -1.3851 999.9900 999.9900 999.9900 -1.5458 -1.4654 -.8469 .2242 -.2518 -.8884 67 TRP 67 .4280 .5502 999.9900 999.9900 .4467 .4750 .3801 .4841 .4408 .4578 68 GLU 68 .8733 .7809 999.9900 -1.0323 .2865 .2271 .4321 .6227 .5433 .3272 69 ASN 69 1.3908 -1.3461 999.9900 999.9900 .1585 .0677 -.0879 .5213 .2675 .1273 70 PHE 70 .6259 -.0015 999.9900 999.9900 -.0075 .2056 .5872 .3851 .4694 .3179 71 VAL 71 1.0462 999.9900 -1.0788 999.9900 -.3121 -.1149 .3885 .5729 .4961 .1234 72 LYS 72 .6751 1.1488 999.9900 1.0898 .1791 .8365 .4572 .4196 .4353 .7228 73 ASP 73 1.3227 -1.5978 999.9900 999.9900 .5431 .0894 .0994 .1788 .1457 .1093 74 ASN 74 .2400 -1.5725 999.9900 999.9900 -.0996 -.4773 .2659 .3946 .3410 -.1543 75 ASN 75 -2.8943 -1.0148 999.9900 999.9900 .1585 -1.2502 -.4426 .3927 .0447 -.7601 76 LEU 76 .1006 .8730 999.9900 999.9900 .4774 .4837 -.1483 .6561 .3209 .3917 77 GLU 77 -1.1136 1.1195 999.9900 -1.0323 -.3220 -.3371 .3161 .5298 .4408 -.0838 78 ASP 78 -.7312 -1.1646 999.9900 999.9900 -.1266 -.6741 .2867 .6268 .4851 -.2218 79 GLY 79 -1.9441 999.9900 999.9900 999.9900 .8897 -.5272 .2464 .6550 .4734 -.0382 80 LYS 80 -.3414 1.0637 999.9900 .4996 -1.2036 .1036 .2079 .1413 .1691 .1239 81 TYR 81 .4043 -1.2283 999.9900 999.9900 -.7591 -.5277 .0672 .4912 .3145 -.2050 82 LEU 82 -.5178 .8710 999.9900 999.9900 -2.5031 -.7166 .1130 .5707 .3800 -.2932 83 GLN 83 -.4424 -.0435 999.9900 1.3059 .6605 .3701 -.9636 -.3832 -.6250 .0223 84 PHE 84 -.4973 .3647 999.9900 999.9900 .2815 .0496 -.5852 .6448 .1323 .0417 85 ILE 85 .2768 .6227 999.9900 999.9900 .6034 .5010 -.3474 .5433 .1722 .3398 86 TYR 86 .2641 -.2802 999.9900 999.9900 -.1498 -.0553 .1183 .1985 .1651 .0302 87 ASP 87 -.8507 -.2224 999.9900 999.9900 -1.8780 -.9837 -.4539 .2979 -.0153 -.6214 88 ARG 88 -1.9585 .7395 999.9900 .1593 .5640 -.0673 -.0002 .2774 .1617 -.0085 89 ASP 89 -3.3417 -.5059 999.9900 999.9900 -.4783 -1.4420 -.6933 -.8271 -.7714 -1.1693 90 ARG 90 -1.7561 .4387 999.9900 .5548 .0662 -.0283 .3077 -.4270 -.1209 -.0373 91 THR 91 .0102 999.9900 .7650 999.9900 -.1184 .2189 -.2920 .2886 .0467 .1307 92 PHE 92 .0966 .3498 999.9900 999.9900 .2172 .2212 .2580 .2523 .2547 .2348 93 TYR 93 .3730 -.1547 999.9900 999.9900 -.1498 .0228 .4891 .2866 .3710 .1688 94 VAL 94 .2313 999.9900 -.2457 999.9900 .1378 .0411 .6152 .6813 .6537 .2840 95 ILE 95 .1597 -3.0500 999.9900 999.9900 .5300 -.7868 .0212 .4552 .2744 -.3768 96 ILE 96 .4877 -1.8577 999.9900 999.9900 .5300 -.2800 .2095 .6136 .4452 -.0034 97 TYR 97 -.6832 .5297 999.9900 999.9900 .5630 .1365 -.0592 .5293 .2841 .1759 98 GLY 98 -.5702 999.9900 999.9900 999.9900 .4883 -.0409 -1.1157 .4121 -.2669 -.1964 99 HIS 99 -3.0884 -.5551 999.9900 999.9900 .5185 -1.0417 -.1119 .5973 .3018 -.5279 100 ASN 100 -.4582 .3778 999.9900 999.9900 .6279 .1825 .0290 .5466 .3310 .2246 101 MET 101 -1.8017 .5321 999.9900 .9587 .0476 -.0658 .3511 .5547 .4699 .1071 102 CYS 102 999.9900 999.9900 .8629 999.9900 999.9900 .8629 .2050 .2489 .2301 .4389 Means: -.5138 -.1737 -.1458 .4199 -.1268 -.1908 -.0238 .3843 .2135 -.0484 2.00 refined_3