1 GLU 1 999.9900 .7809 999.9900 -1.0323 -.3220 -.1912 .6542 .5451 .5947 .1252 2 ALA 2 -1.6032 999.9900 999.9900 999.9900 -.1129 -.8580 .6490 .4102 .5097 -.1642 3 GLU 3 -3.2255 .8332 999.9900 .3501 .3899 -.4131 -.0785 -.0872 -.0836 -.3030 4 VAL 4 -2.0685 999.9900 -.2457 999.9900 .7394 -.5249 .0577 .2290 .1577 -.2576 5 HIS 5 -1.9498 -.7214 999.9900 999.9900 -1.6368 -1.4360 .0877 -.0438 .0110 -.8528 6 ASN 6 -.3337 -.3237 999.9900 999.9900 -1.3432 -.6669 .5018 -.0076 .2046 -.3013 7 GLN 7 -1.8275 -.6527 999.9900 1.3059 -2.2865 -.8652 -.1765 -.5882 -.4166 -.7042 8 LEU 8 -.0766 -3.3760 999.9900 999.9900 .4774 -.9917 -.1214 -.3261 -.2408 -.6845 9 GLU 9 -.6642 1.1195 999.9900 -1.0323 .4526 -.0311 -1.9010 .6294 -.4249 -.2327 10 ILE 10 .2593 .6227 999.9900 999.9900 -.5989 .0944 -.2861 .6509 .2605 .1296 11 LYS 11 -.2345 -2.1617 999.9900 -.4035 -1.6664 -.9739 -.7408 -.2796 -.4718 -.8414 12 PHE 12 -.2560 .6915 999.9900 999.9900 .0736 .1697 -.2729 .6617 .2723 .1796 13 ARG 13 -.6927 -.2334 999.9900 .5548 .8581 .2083 .0553 .5565 .3476 .2362 14 LEU 14 -.4282 .8730 999.9900 999.9900 .1315 .1921 .2480 .5401 .4184 .2729 15 THR 15 -.1166 999.9900 -.2947 999.9900 .8957 .1615 .4077 .2583 .3205 .2301 16 ASP 16 .1806 -1.5469 999.9900 999.9900 -.1266 -.4976 .6130 .5051 .5501 -.0750 17 GLY 17 .7683 999.9900 999.9900 999.9900 .4101 .5892 -.5472 .6936 .1421 .3312 18 SER 18 .2241 999.9900 -.7153 999.9900 .3425 -.0496 -.2357 .3942 .1318 .0020 19 ASP 19 -.9954 -1.0518 999.9900 999.9900 .7118 -.4451 -.6114 .5714 .0786 -.2751 20 ILE 20 -.4035 .6227 999.9900 999.9900 .9338 .3844 .4531 .1488 .2756 .3510 21 GLY 21 -.7504 999.9900 999.9900 999.9900 -.6865 -.7184 .5109 .4981 .5038 -.1070 22 PRO 22 .6201 999.9900 999.9900 999.9900 .7618 .6910 .2482 -.0153 .0945 .4037 23 LYS 23 -.3223 -2.9005 999.9900 1.1526 -1.0384 -.3912 -.0044 -1.1531 -.6745 -.4448 24 ALA 24 -.8279 999.9900 999.9900 999.9900 .7881 -.0199 .2492 .4693 .3775 .1697 25 PHE 25 .1097 .5589 999.9900 999.9900 -.0075 .2204 -.4400 .1145 -.1165 .0671 26 PRO 26 -.1223 999.9900 999.9900 999.9900 .4021 .1399 -.2486 .5624 .2245 .1484 27 ASP 27 .6418 -.9304 999.9900 999.9900 .5431 .0848 .4380 .6363 .5537 .2658 28 ALA 28 -.6970 999.9900 999.9900 999.9900 .6227 -.0371 .4263 .4998 .4692 .2129 29 THR 29 -.2237 999.9900 -.8810 999.9900 .2932 -.2705 -.2161 .3494 .1138 -.1356 30 THR 30 -.1839 999.9900 .0483 999.9900 -.1184 -.0847 .5878 .6894 .6471 .2046 31 VAL 31 .1911 999.9900 .5873 999.9900 .6959 .4914 .5168 .6697 .6060 .5322 32 SER 32 .9076 999.9900 .3727 999.9900 .3088 .5297 .4479 .6475 .5643 .5369 33 ALA 33 .2107 999.9900 999.9900 999.9900 -.6283 -.2088 .5893 .6692 .6359 .2102 34 LEU 34 .9913 .3419 999.9900 999.9900 -.4635 .2899 -.1121 -.0853 -.0965 .1345 35 LYS 35 .6780 -1.6955 999.9900 .5368 .1791 .0471 .6207 .4045 .4946 .1801 36 GLU 36 .8604 .6687 999.9900 -1.0323 .6424 .2848 .4906 .6478 .5823 .3796 37 THR 37 1.2375 999.9900 .9776 999.9900 .8957 1.0369 .5188 .5848 .5573 .8429 38 VAL 38 1.0462 999.9900 .8662 999.9900 .6503 .8542 .2583 .6234 .4713 .6889 39 ILE 39 .5785 .4983 999.9900 999.9900 -1.4322 -.1184 .4894 .4596 .4721 .1188 40 SER 40 .8760 999.9900 .6576 999.9900 .5740 .7025 .5910 .4575 .5131 .6312 41 GLU 41 -.4919 .6194 999.9900 .3501 .6899 .2919 .1454 .6433 .4359 .3260 42 TRP 42 -.2197 -.3018 999.9900 999.9900 1.0323 .1703 .4919 .2222 .3346 .2450 43 PRO 43 -2.2066 999.9900 999.9900 999.9900 .5793 -.8136 .6753 .4649 .5526 -.1218 44 ARG 44 .3315 -.0184 999.9900 .1593 .5640 .2391 .6317 .4962 .5526 .3319 45 GLU 45 -.2127 .6653 999.9900 -1.0323 .1264 -.1133 .5135 .4477 .4751 .0846 46 LYS 46 -3.0472 -.0243 999.9900 .4778 .1791 -.3874 -2.6314 .1773 -.9930 -.6273 47 GLU 47 -3.2255 .0891 999.9900 1.1588 -1.8950 -.9682 -.7221 -.4526 -.5649 -.8412 48 ASN 48 .3369 -1.2512 999.9900 999.9900 .3127 -.2006 -.5301 -.2357 -.3584 -.2735 49 GLY 49 -.9159 999.9900 999.9900 999.9900 -.1350 -.5255 -.9103 -1.3823 -1.1725 -.8359 50 PRO 50 -2.7614 999.9900 999.9900 999.9900 -.5244 -1.6429 .1409 -.2702 -.0989 -.8538 51 LYS 51 -3.5196 -1.9682 999.9900 .3546 -.5755 -1.0708 -8.4736 -3.1727 -5.3814 -2.4286 52 THR 52 -1.1887 999.9900 .4804 999.9900 -1.3910 -.6998 .0183 -.0166 -.0021 -.4195 53 VAL 53 .1911 999.9900 -1.0788 999.9900 .7394 -.0494 -.0990 .4116 .1988 .0329 54 LYS 54 .8536 1.1488 999.9900 .7677 -.4892 .6097 .2507 .6512 .4843 .5643 55 GLU 55 -.8591 -.1645 999.9900 -1.0323 -.6780 -.6835 .4542 .4211 .4349 -.3098 56 VAL 56 .0482 999.9900 .9224 999.9900 .7394 .5700 .0279 .4461 .2719 .4368 57 LYS 57 -.3286 -1.9682 999.9900 .2495 .6340 -.2327 -.6633 .5542 .0469 -.1818 58 LEU 58 -.0536 -3.3760 999.9900 999.9900 -.4635 -1.2977 -.3190 -.0444 -.1588 -.8513 59 ILE 59 .5210 .6227 999.9900 999.9900 .3195 .4877 .1734 .5753 .4078 .4424 60 SER 60 -.4057 999.9900 .8786 999.9900 .1597 .2109 .2446 .4637 .3724 .2682 61 ALA 61 -1.7252 999.9900 999.9900 999.9900 .6550 -.5351 .3901 .5047 .4569 -.0438 62 GLY 62 1.1448 999.9900 999.9900 999.9900 -.0631 .5409 .1533 .6540 .4314 .4722 63 LYS 63 -.1867 .8340 999.9900 .3240 -.4892 .1612 -.5219 .6256 .1475 .1300 64 VAL 64 -.4842 999.9900 -1.0788 999.9900 .7810 -.2606 -.3273 .5682 .1951 -.1082 65 LEU 65 -.5868 -1.4262 999.9900 999.9900 .4227 -.5301 -.0667 .5907 .3168 -.2133 66 GLU 66 -.6163 -2.8418 999.9900 -1.0323 -2.5035 -1.7485 .2173 -.1417 .0079 -1.1530 67 ASN 67 -.3482 -.5828 999.9900 999.9900 -2.3288 -1.0866 .3358 .1136 .2062 -.5621 68 SER 68 .6980 999.9900 -.7153 999.9900 -.1819 -.0664 .3380 .6261 .5061 .1530 69 LYS 69 -.3414 .4914 999.9900 -.0397 -1.4057 -.2670 -.4725 .6560 .1858 -.1645 70 THR 70 -.6884 999.9900 .6346 999.9900 .1092 .0185 -.4890 .2801 -.0403 -.0307 71 VAL 71 1.0462 999.9900 .3968 999.9900 .6959 .7130 .5645 .5800 .5735 .6567 72 LYS 72 1.2214 -2.9005 999.9900 .8261 .6340 .1214 .4849 .4101 .4413 .2146 73 ASP 73 .6418 -.2599 999.9900 999.9900 .7866 .3895 -.0267 .6108 .3452 .3505 74 TYR 74 -.0083 .5582 999.9900 999.9900 -.4027 .0491 .0157 .6113 .3631 .1549 75 ARG 75 -.8053 -1.0788 999.9900 .1593 -.7163 -.4563 -1.0204 .4277 -.1757 -.4106 76 SER 76 -.2806 999.9900 -.0289 999.9900 -.7427 -.3507 -.0240 .3768 .2098 -.1399 77 PRO 77 -2.2066 999.9900 999.9900 999.9900 .4021 -.9023 .3115 -.1204 .0595 -.4034 78 VAL 78 -4.3409 999.9900 -.5532 999.9900 .4989 -1.4651 .1255 .5400 .3673 -.7459 79 SER 79 -1.7828 999.9900 -.0289 999.9900 -.0193 -.6103 .3276 .6835 .5352 -.1640 80 ASN 80 -.0889 .2165 999.9900 999.9900 .8079 .3118 -.1377 .5919 .2879 .2779 81 LEU 81 -1.4617 .5315 999.9900 999.9900 .7348 -.0651 -1.9776 .4665 -.5519 -.3413 82 ALA 82 -1.9174 999.9900 999.9900 999.9900 .6550 -.6312 -1.3897 .3562 -.3713 -.5740 83 GLY 83 -2.0431 999.9900 999.9900 999.9900 .5943 -.7244 -.1623 .6402 .2835 -.2427 84 ALA 84 -.4016 999.9900 999.9900 999.9900 .4999 .0492 .3155 .6111 .4879 .2562 85 VAL 85 .4077 999.9900 .5873 999.9900 -.2503 .2482 -.8737 .5350 -.0520 .0812 86 THR 86 .4548 999.9900 .9776 999.9900 -.3332 .3664 -.1804 .5941 .2714 .3026 87 THR 87 .1937 999.9900 .4804 999.9900 .7766 .4836 -.1169 .6184 .3120 .3904 88 MET 88 -.3206 .8105 999.9900 .9587 .9122 .5902 -.1195 .6107 .3064 .4753 89 HIS 89 -.5132 .4588 999.9900 999.9900 -.1902 -.0815 -.4713 .5258 .1103 -.0380 90 VAL 90 .2313 999.9900 .2799 999.9900 .5258 .3457 -.9433 .5090 -.0961 .1206 91 ILE 91 -.2299 -1.8577 999.9900 999.9900 -.8571 -.9816 -1.1031 .3577 -.2510 -.7380 92 ILE 92 -.9289 -.0414 999.9900 999.9900 .5300 -.1468 -.1746 .5515 .2490 -.0127 93 GLN 93 -.5047 .4660 999.9900 1.3059 .1963 .3659 -.8166 .5071 -.0444 .1923 94 ALA 94 -.7587 999.9900 999.9900 999.9900 -1.3426 -1.0506 .1819 .5343 .3875 -.3463 95 PRO 95 .3744 999.9900 999.9900 999.9900 .7618 .5681 .3250 .4309 .3868 .4731 96 VAL 96 -2.9581 999.9900 .8662 999.9900 .7810 -.4370 .4076 .5301 .4791 -.0746 97 THR 97 -3.6133 999.9900 -.8810 999.9900 .5490 -1.3151 -.0225 .0559 .0232 -.7824 98 GLU 98 -3.2255 .6194 999.9900 -1.0323 -1.2865 -1.2312 .3865 .1981 .2766 -.7234 99 LYS 99 -.2023 .8340 999.9900 .4778 .5595 .4294 -.6251 .6848 .1390 .3152 100 GLU 100 -1.6450 -.5578 999.9900 1.1588 -.4821 -.3815 -.0492 .6628 .3661 -.1521 101 LYS 101 999.9900 .8340 999.9900 .4411 999.9900 .5721 .0547 .3827 .2421 .4308 Means: -.5412 -.3419 .1301 .2600 .0150 -.1721 -.1292 .3292 .1375 -.0680 2.00 refined_16