1 MET 1 999.9900 -2.5481 999.9900 .9587 .7725 -.2723 .2814 .5558 .4311 .0041 2 GLY 2 -1.2283 999.9900 999.9900 999.9900 .4101 -.4091 .2636 .6883 .4995 .0334 3 HIS 3 -3.0884 -.1263 999.9900 999.9900 -.1902 -1.1350 .2031 .6258 .4497 -.5152 4 HIS 4 -.0187 1.0771 999.9900 999.9900 .5185 .5256 .1510 -.0206 .0509 .3415 5 HIS 5 -.4447 -.2312 999.9900 999.9900 -.6493 -.4417 .2192 .3451 .2927 -.1522 6 HIS 6 -.2950 -.7214 999.9900 999.9900 -.6493 -.5552 .4052 .3991 .4016 -.1723 7 HIS 7 -.8643 -1.0384 999.9900 999.9900 -1.6368 -1.1798 .2652 .3612 .3212 -.5826 8 HIS 8 -.4783 -.8163 999.9900 999.9900 -1.6368 -.9771 .1626 .0291 .0847 -.5479 9 LEU 9 -1.9234 .8847 999.9900 999.9900 .2381 -.2668 .4055 .4644 .4398 .0139 10 GLU 10 -1.9801 .7809 999.9900 -1.0323 .5112 -.4301 .2290 .6099 .4512 -.1469 11 MET 11 -.4857 -.2135 999.9900 .9587 -.3043 -.0112 -.3449 .5077 .1525 .0197 12 ALA 12 -1.1160 999.9900 999.9900 999.9900 .6550 -.2305 -.2260 .4800 .1858 -.0517 13 SER 13 -1.8983 999.9900 -.0289 999.9900 .0747 -.6175 -.2360 .4771 .1800 -.3223 14 GLU 14 -1.9801 .7809 999.9900 -1.0323 .3899 -.4604 .1496 .4521 .3260 -.2067 15 GLU 15 -1.5650 -.3402 999.9900 -1.0323 -.1867 -.7811 .4431 .6019 .5357 -.3465 16 GLY 16 1.0314 999.9900 999.9900 999.9900 .7883 .9098 .1398 .6808 .4403 .6601 17 GLN 17 -.2132 -.4838 999.9900 1.3059 .6133 .3055 -2.9628 .0662 -1.1959 -.2791 18 VAL 18 .5686 999.9900 -.0276 999.9900 -.4490 .0307 .0716 .1394 .1112 .0606 19 ILE 19 -.9523 .6227 999.9900 999.9900 .5300 .0668 -.0901 .5892 .3062 .1399 20 ALA 20 -1.8806 999.9900 999.9900 999.9900 .2428 -.8189 -.3786 .6482 .2204 -.3420 21 CYS 21 -.0920 999.9900 .1296 999.9900 .5249 .1875 -.9631 .5290 -.0927 .0257 22 HIS 22 -.4125 -1.1713 999.9900 999.9900 -.1902 -.5913 .5343 .5807 .5614 -.1318 23 THR 23 .3976 999.9900 -.2947 999.9900 -.8522 -.2498 .4934 .4339 .4587 .0356 24 VAL 24 .3707 999.9900 -1.0788 999.9900 .6734 -.0116 .3270 .5555 .4603 .1696 25 GLU 25 .7157 -.2267 999.9900 -1.0323 .6424 .0248 .6267 .6023 .6125 .2213 26 THR 26 1.1372 999.9900 .2916 999.9900 .9813 .8034 .6141 .5035 .5495 .7055 27 TRP 27 .3500 .3450 999.9900 999.9900 .4467 .3805 .3834 .3373 .3565 .3725 28 ASN 28 1.1272 -.0252 999.9900 999.9900 .1585 .4202 .4613 .4612 .4612 .4366 29 GLU 29 .7157 .7809 999.9900 -1.0323 -.4821 -.0045 .6888 .6693 .6774 .2234 30 GLN 30 1.2265 .4660 999.9900 1.3059 .0346 .7582 .0365 .5038 .3091 .5956 31 LEU 31 .6296 .8847 999.9900 999.9900 -.0758 .4795 -1.0479 .6610 -.0510 .2103 32 GLN 32 1.2265 .6816 999.9900 1.3059 .0346 .8121 .5267 .5558 .5437 .7218 33 LYS 33 .9451 .8340 999.9900 .8261 .6340 .8131 .6439 .5241 .5740 .7476 34 ALA 34 .6496 999.9900 999.9900 999.9900 -.0105 .3195 .6529 .6888 .6738 .4952 35 ASN 35 .2867 -.8278 999.9900 999.9900 .1585 -.1275 .4036 .3887 .3949 .0820 36 GLU 36 .6116 .8793 999.9900 -1.0323 -1.0906 -.1580 .0540 .4491 .2845 -.0215 37 SER 37 -.0963 999.9900 -.7153 999.9900 -.2435 -.3517 -.1349 .5276 .2516 -.1325 38 LYS 38 -.9887 .6318 999.9900 .6506 -.2082 .1472 -.9469 .0843 -.3454 -.0181 39 THR 39 -.6341 999.9900 .0483 999.9900 .2056 -.1267 -3.4369 .4416 -1.1744 -.6751 40 LEU 40 -.1479 -1.4036 999.9900 999.9900 -.6084 -.7200 -.3039 -.0144 -.1350 -.4956 41 VAL 41 .3116 999.9900 -1.0788 999.9900 .6025 -.0549 .1550 .5444 .3822 .1069 42 VAL 42 .3894 999.9900 .4980 999.9900 .6503 .5126 .1333 .6434 .4309 .4629 43 VAL 43 .3116 999.9900 .5873 999.9900 .6025 .5005 .1917 .6681 .4696 .4722 44 ASP 44 -.3451 -1.9171 999.9900 999.9900 -.4783 -.9135 .4295 .5094 .4761 -.3603 45 PHE 45 -.2457 .8396 999.9900 999.9900 -.3041 .0966 .0381 .6103 .3719 .1876 46 THR 46 -.5585 999.9900 .2916 999.9900 .1092 -.0526 -.1021 .4431 .2159 .0367 47 ALA 47 -.7637 999.9900 999.9900 999.9900 -.1496 -.4567 -.1821 .4152 .1663 -.1701 48 SER 48 .6370 999.9900 .3727 999.9900 .1597 .3898 .2228 .5684 .4244 .3921 49 TRP 49 -1.1250 -.3018 999.9900 999.9900 1.1998 -.0757 .3989 .2095 .2884 .0763 50 CYS 50 .0411 -2.0054 999.9900 .2382 -.3261 -.5131 .4199 .0237 .1888 -.2681 51 GLY 51 -1.1609 999.9900 999.9900 999.9900 .4101 -.3754 -.1174 -.3446 -.2436 -.3032 52 PRO 52 .6171 999.9900 999.9900 999.9900 .6931 .6551 .0169 .5465 .3258 .4684 53 CYS 53 1.0621 -.9113 999.9900 .2382 -1.7809 -.3480 .2878 .5080 .4163 -.0994 54 ARG 54 1.1353 -2.8571 999.9900 .1593 .8581 -.1090 .1899 .3027 .2557 -.0075 55 PHE 55 .7405 .8308 999.9900 999.9900 -.0962 .4917 .4872 .4782 .4819 .4881 56 ILE 56 -1.5193 -1.0280 999.9900 999.9900 .0546 -.8309 .1546 .5610 .3917 -.3554 57 ALA 57 .6648 999.9900 999.9900 999.9900 .8416 .7532 -.6734 -.3708 -.4969 .1156 58 PRO 58 .4698 999.9900 999.9900 999.9900 .5793 .5246 .4530 .2725 .3477 .4437 59 PHE 59 .8041 .4845 999.9900 999.9900 .5949 .6278 .5341 .3914 .4508 .5618 60 PHE 60 .6090 .5902 999.9900 999.9900 .2172 .4721 .6380 .5140 .5656 .5137 61 ALA 61 .3573 999.9900 999.9900 999.9900 -.2694 .0440 .6383 .6713 .6576 .3494 62 ASP 62 .6354 -.3515 999.9900 999.9900 -.4783 -.0648 .1096 .4760 .3233 .0782 63 LEU 63 .8786 .8847 999.9900 999.9900 .7348 .8327 .3754 .3541 .3629 .6455 64 ALA 64 .8001 999.9900 999.9900 999.9900 .0520 .4260 .5874 .5657 .5748 .5013 65 LYS 65 -.0075 .4325 999.9900 -.4035 -.6710 -.2106 .4046 .6523 .5491 .0005 66 LYS 66 .0419 .6560 999.9900 .3240 .7872 .4266 .6357 .5585 .5907 .4753 67 LEU 67 -.2787 .8847 999.9900 999.9900 -1.3910 -.2617 .5221 .5442 .5350 .0563 68 PRO 68 -4.1421 999.9900 999.9900 999.9900 -.6674 -2.4048 .4390 .3328 .3771 -1.0094 69 ASN 69 -1.3825 -.3237 999.9900 999.9900 .3587 -.4492 -.0228 .1685 .0888 -.2404 70 VAL 70 .3116 999.9900 .5873 999.9900 .3827 .4272 .1131 .4167 .2902 .3623 71 LEU 71 -.0411 -1.1684 999.9900 999.9900 .5787 -.2103 -.4335 .6013 .1701 -.0926 72 PHE 72 .1032 .5589 999.9900 999.9900 .7573 .4731 -.7451 .3961 -.0794 .2141 73 LEU 73 -.3571 -1.4996 999.9900 999.9900 .3346 -.5074 .1324 .4353 .3091 -.1909 74 LYS 74 -.6050 -.2178 999.9900 .7184 .3573 .1943 -.3481 .4059 .0918 .1470 75 VAL 75 .4077 999.9900 -.2457 999.9900 -.2503 -.0295 .0001 .6657 .3884 .1155 76 ASP 76 -.0277 -1.1062 999.9900 999.9900 -.3226 -.4855 -.2282 .5718 .2385 -.2226 77 THR 77 .1314 999.9900 -.8810 999.9900 .4476 -.1007 .4158 .5503 .4943 .1328 78 ASP 78 .2706 -.5059 999.9900 999.9900 -.4783 -.2379 -.1031 .2221 .0866 -.1189 79 GLU 79 -1.4314 -.4584 999.9900 -1.0323 .0339 -.7220 .2934 .0930 .1765 -.4170 80 LEU 80 -1.7112 -1.5832 999.9900 999.9900 .5293 -.9217 -.7050 .4906 -.0076 -.5959 81 LYS 81 .6780 1.1488 999.9900 .4411 .5595 .6537 .5584 .6718 .6245 .6427 82 SER 82 .8760 999.9900 .3727 999.9900 .6705 .6397 .4700 .5518 .5177 .5882 83 VAL 83 .7260 999.9900 .4980 999.9900 .8960 .7067 .6386 .6284 .6326 .6774 84 ALA 84 .8241 999.9900 999.9900 999.9900 .7881 .8061 .5152 .6916 .6181 .7047 85 SER 85 .8651 999.9900 -.7153 999.9900 -.3810 -.0771 .4118 .6322 .5404 .1626 86 ASP 86 .9921 -.2599 999.9900 999.9900 -.1266 .2019 .4574 .6788 .5866 .3484 87 TRP 87 -1.1250 .9281 999.9900 999.9900 .2792 .0274 .5913 .5537 .5693 .2454 88 ALA 88 -3.4646 999.9900 999.9900 999.9900 .6390 -1.4128 .3921 -.1234 .0914 -.6392 89 ILE 89 -1.8127 -.0177 999.9900 999.9900 .5300 -.4335 -.1611 .6011 .2835 -.1721 90 GLN 90 -.9796 -.9749 999.9900 1.3059 .7055 .0142 .1494 .6194 .4236 .1376 91 ALA 91 -.8937 999.9900 999.9900 999.9900 -.0105 -.4521 .3381 .6790 .5370 .0282 92 MET 92 -.0824 .8879 999.9900 2.6340 -1.9874 .3630 .4376 .3233 .3709 .3688 93 PRO 93 -1.0936 999.9900 999.9900 999.9900 -.1050 -.5993 -.1092 .6586 .3387 -.1623 94 THR 94 .4874 999.9900 .6346 999.9900 .1586 .4269 .0625 .6438 .4016 .3974 95 PHE 95 -.2457 .1033 999.9900 999.9900 .5949 .1508 -1.5164 .4516 -.3684 -.1225 96 MET 96 -.7108 .5321 999.9900 .9587 -.5376 .0606 -.8867 .4534 -.1050 -.0318 97 PHE 97 -.2457 .5589 999.9900 999.9900 .0736 .1290 -4.8094 .4110 -1.7642 -.8023 98 LEU 98 -.8032 -1.9980 999.9900 999.9900 -1.5756 -1.4589 -3.1480 .1620 -1.2171 -1.4725 99 LYS 99 -.3099 .7568 999.9900 .8416 -.4103 .3439 -1.0050 -.3050 -.5967 .0585 100 GLU 100 -1.6894 1.0525 999.9900 -1.0323 .0339 -.4088 .5816 .3776 .4626 -.1127 101 GLY 101 .6263 999.9900 999.9900 999.9900 -.0291 .2986 .5773 .6190 .6004 .4484 102 LYS 102 -.1867 .8340 999.9900 .1731 .1791 .2345 .5351 .2640 .3770 .2817 103 ILE 103 -1.3252 .6227 999.9900 999.9900 .0546 -.2159 .2307 .6472 .4736 .0460 104 LEU 104 -1.8830 .3099 999.9900 999.9900 -.3368 -.6366 -2.9714 .4612 -.9691 -.8840 105 ASP 105 -.9091 -.9533 999.9900 999.9900 .5431 -.4397 -2.9654 .1074 -1.1729 -.8354 106 LYS 106 -1.0774 .7114 999.9900 1.5258 .7872 .6946 -.8492 .5025 -.0607 .4466 107 VAL 107 .1158 999.9900 .7395 999.9900 .6959 .5171 .1047 .6006 .3940 .4513 108 VAL 108 .3116 999.9900 -1.0788 999.9900 -.0367 -.2680 -.0007 .4758 .2773 -.0658 109 GLY 109 -.5702 999.9900 999.9900 999.9900 .6270 .0284 -.1215 .5359 .2437 .1178 110 ALA 110 -1.5214 999.9900 999.9900 999.9900 .0817 -.7199 -.2953 .5161 .1780 -.3047 111 LYS 111 -.9887 1.1488 999.9900 .9771 -.1497 .3929 -1.1337 .1502 -.3847 .1402 112 LYS 112 .6751 1.1488 999.9900 .1731 -1.4057 .1529 -.3229 .4758 .1430 .1310 113 ASP 113 .9921 -1.1062 999.9900 999.9900 .7866 .2242 .5585 .6837 .6315 .3829 114 GLU 114 .6833 .8034 999.9900 -1.0323 .3899 .2111 .6134 .4745 .5324 .3220 115 LEU 115 .9913 .3099 999.9900 999.9900 -.1723 .3763 .2960 .5539 .4464 .3958 116 GLN 116 1.0064 .4660 999.9900 1.3059 .6605 .8597 .2811 .5866 .4593 .7177 117 SER 117 1.1864 999.9900 -.0289 999.9900 .7982 .6519 .5147 .5802 .5529 .6101 118 THR 118 .9379 999.9900 -.2947 999.9900 .1586 .2673 .3067 .4929 .4153 .3203 119 ILE 119 1.0115 -.0177 999.9900 999.9900 .7045 .5661 .3619 .6217 .5135 .5364 120 ALA 120 .8001 999.9900 999.9900 999.9900 -.1129 .3436 .5512 .6540 .6112 .4731 121 LYS 121 1.0838 .8340 999.9900 .4778 .5595 .6866 -.1877 .4778 .2005 .5319 122 HIS 122 .3273 .8055 999.9900 999.9900 .5967 .5765 .5741 .5414 .5550 .5690 123 LEU 123 -2.0123 -1.2835 999.9900 999.9900 .7139 -.8606 -.0456 .4370 .2359 -.4381 124 ALA 124 999.9900 999.9900 999.9900 999.9900 999.9900 .0000 .4358 .4164 .4248 .4261 Means: -.1844 -.0416 -.0590 .3694 .1051 .0070 -.0390 .4525 .2471 .0848 2.00 refined_19