1 MET 1 999.9900 .8267 999.9900 .9587 .4206 .7353 .2067 .5746 .4074 .5975 2 GLY 2 -2.1575 999.9900 999.9900 999.9900 .9364 -.6105 -.9005 .6634 -.0317 -.3646 3 HIS 3 -.4783 -1.5062 999.9900 999.9900 .6686 -.4386 -.0875 .5866 .3058 -.1633 4 HIS 4 -.2420 .2436 999.9900 999.9900 .5185 .1733 -.0860 .6538 .3456 .2176 5 HIS 5 -.3517 .0958 999.9900 999.9900 .5185 .0875 .4909 .5690 .5365 .2645 6 HIS 6 .4792 -1.7284 999.9900 999.9900 -1.6368 -.9620 .0267 .3042 .1886 -.5110 7 HIS 7 -1.2838 -.4127 999.9900 999.9900 .2322 -.4881 -.4033 .5007 .1240 -.2734 8 HIS 8 -3.0884 -.5551 999.9900 999.9900 -.3908 -1.3447 .0992 .5636 .3701 -.6743 9 LEU 9 -3.7702 -1.6805 999.9900 999.9900 -.2242 -1.8916 -.6606 .1192 -.2057 -1.2432 10 GLU 10 -.3633 -.1645 999.9900 -1.0323 .7127 -.2118 -.4772 .5718 .1348 -.1255 11 MET 11 -1.0204 -.1672 999.9900 .9587 .9122 .1708 .3812 .5947 .5057 .2765 12 ALA 12 -2.5451 999.9900 999.9900 999.9900 -.0434 -1.2943 .4697 .5713 .5290 -.3869 13 SER 13 -3.2405 999.9900 -.0289 999.9900 .5740 -.8985 -.2935 .2958 .0502 -.5386 14 GLU 14 -1.7894 .7809 999.9900 -1.0323 .0814 -.4899 .1735 .6275 .4384 -.1931 15 GLU 15 -1.2742 -.7564 999.9900 -1.0323 -.1261 -.7973 -.1578 .6206 .2963 -.4544 16 GLY 16 .9055 999.9900 999.9900 999.9900 .8277 .8666 .0765 .6503 .3953 .6150 17 GLN 17 -.4306 -.4838 999.9900 1.3059 1.1269 .3796 -1.3532 .2118 -.4403 .0628 18 VAL 18 -.0951 999.9900 .6672 999.9900 .7394 .4372 .4312 -.1658 .0830 .3154 19 ILE 19 -.9523 .6227 999.9900 999.9900 .6034 .0913 .1491 .3442 .2629 .1534 20 ALA 20 -1.0292 999.9900 999.9900 999.9900 -.0775 -.5534 -.2562 .6392 .2661 -.1809 21 CYS 21 .2570 999.9900 .1296 999.9900 -.0920 .0982 -1.1366 .6001 -.1235 -.0483 22 HIS 22 -.6280 .0958 999.9900 999.9900 .5967 .0215 .5029 .5090 .5064 .2153 23 THR 23 .1631 999.9900 .4804 999.9900 -.0562 .1958 .2299 .5320 .4061 .2698 24 VAL 24 -.2793 999.9900 -.0276 999.9900 .4426 .0452 .3022 .4610 .3948 .1798 25 GLU 25 .7157 .7809 999.9900 -1.0323 .4218 .2215 .6762 .6250 .6464 .3646 26 THR 26 1.2375 999.9900 .0483 999.9900 .8957 .7271 .4740 .5042 .4916 .6319 27 TRP 27 .3500 -.3628 999.9900 999.9900 -.9146 -.3091 .3666 .2352 .2899 -.0651 28 ASN 28 1.1272 .1235 999.9900 999.9900 -.5831 .2225 .4671 .6171 .5546 .3504 29 GLU 29 .8733 .8225 999.9900 -1.0323 .3899 .2633 .6572 .4848 .5566 .3659 30 GLN 30 .7370 -2.6982 999.9900 1.3059 -.0576 -.1782 -.0928 .1847 .0691 -.1035 31 LEU 31 .6296 .8847 999.9900 999.9900 .0933 .5359 -1.0936 .6620 -.0695 .2352 32 GLN 32 1.2265 .4286 999.9900 1.3059 -.5521 .6022 .4542 .3553 .3965 .5364 33 LYS 33 1.0838 .7020 999.9900 1.0171 .3573 .8355 .5947 .6393 .6207 .7731 34 ALA 34 .9879 999.9900 999.9900 999.9900 .8018 .8948 .6331 .6725 .6561 .7738 35 ASN 35 .2331 -.4258 999.9900 999.9900 .5588 .1221 -.1825 .2403 .0642 .0848 36 GLU 36 1.0761 .7809 999.9900 .3501 -.1261 .5202 .2886 .6002 .4704 .4949 37 SER 37 .1093 999.9900 .6576 999.9900 -.1244 .2142 .0380 .5476 .3352 .2456 38 LYS 38 -1.2734 .3935 999.9900 .3240 .5595 .0655 -.1845 .5132 .2225 .0938 39 THR 39 -.3748 999.9900 -.2947 999.9900 .4476 -.0740 -3.4106 .4957 -1.1319 -.6274 40 LEU 40 -.1596 -1.4036 999.9900 999.9900 -.8739 -.8124 -.6034 -.0528 -.2822 -.6187 41 VAL 41 .3116 999.9900 -1.0788 999.9900 .2144 -.1843 -.0176 .4383 .2483 -.0264 42 VAL 42 .3758 999.9900 -.0276 999.9900 -.2503 .0326 .1465 .5549 .3848 .1599 43 VAL 43 .4158 999.9900 .3968 999.9900 .2853 .3660 .4036 .6514 .5482 .4306 44 ASP 44 -.3451 -.3302 999.9900 999.9900 -.3226 -.3327 .2910 .5134 .4207 -.0387 45 PHE 45 -.2560 .1033 999.9900 999.9900 -.9498 -.3675 -.0939 .5315 .2709 -.1330 46 THR 46 -.5585 999.9900 -.8810 999.9900 -1.6680 -1.0358 -.0448 .4489 .2432 -.5407 47 ALA 47 -.9001 999.9900 999.9900 999.9900 -1.3426 -1.1213 .4779 .3838 .4230 -.3453 48 SER 48 .5661 999.9900 -.7153 999.9900 .5215 .1241 .4294 .5698 .5113 .2743 49 TRP 49 -1.3140 -.3018 999.9900 999.9900 .2792 -.4455 .4173 .3580 .3827 -.1123 50 CYS 50 -.0684 -1.2586 999.9900 .2382 .8268 -.0655 .6765 .5904 .6263 .1675 51 GLY 51 -3.4864 999.9900 999.9900 999.9900 .7883 -1.3491 .4425 .1315 .2697 -.5310 52 PRO 52 .6171 999.9900 999.9900 999.9900 .4949 .5560 .2894 .5287 .4290 .4825 53 CYS 53 1.4696 -2.0054 999.9900 .2382 -.0920 -.0974 .3319 .5379 .4521 .0800 54 ARG 54 .8469 -1.7413 999.9900 1.0856 .7064 .3966 .6275 .5850 .6027 .4565 55 PHE 55 .0766 .7639 999.9900 999.9900 -2.2412 -.4669 .5356 .5534 .5460 -.0623 56 ILE 56 -1.4952 -1.1818 999.9900 999.9900 .4912 -.7286 .3808 .5882 .5018 -.2434 57 ALA 57 .6648 999.9900 999.9900 999.9900 .4419 .5534 -.9315 -.2562 -.5376 -.0202 58 PRO 58 .4523 999.9900 999.9900 999.9900 .2426 .3474 .5945 .5681 .5791 .4644 59 PHE 59 .6259 .8308 999.9900 999.9900 -.0075 .4831 .3421 .5995 .4922 .4782 60 PHE 60 .7405 .4845 999.9900 999.9900 .2172 .4807 .5149 .2969 .3878 .4508 61 ALA 61 .3573 999.9900 999.9900 999.9900 .0212 .1893 .5835 .6751 .6369 .4093 62 ASP 62 .6354 -.2599 999.9900 999.9900 -1.8780 -.5008 -.1152 .4371 .2070 -.2361 63 LEU 63 .8182 -.8335 999.9900 999.9900 .0933 .0260 .5084 .4778 .4905 .2128 64 ALA 64 .8001 999.9900 999.9900 999.9900 .8152 .8077 .4246 .6462 .5539 .6715 65 LYS 65 .0419 .8596 999.9900 .4405 -.5755 .2414 .4915 .6925 .6087 .3416 66 LYS 66 .0419 .8340 999.9900 .2495 .5850 .3920 .6220 .6148 .6178 .4567 67 LEU 67 -1.4828 -1.4996 999.9900 999.9900 -.2242 -1.0689 .3506 .4568 .4125 -.4798 68 PRO 68 -.8358 999.9900 999.9900 999.9900 -.1935 -.5146 .5142 .6277 .5804 .0281 69 ASN 69 .5247 .3778 999.9900 999.9900 -.3577 .1816 .2822 .5502 .4385 .2754 70 VAL 70 .3372 999.9900 .7395 999.9900 -.1376 .3130 -.0549 .4895 .2626 .2747 71 LEU 71 -.0411 -2.3037 999.9900 999.9900 .6708 -.5580 .2421 .2116 .2243 -.2441 72 PHE 72 .1097 .5589 999.9900 999.9900 .6382 .4356 .4555 .5971 .5381 .4719 73 LEU 73 -.4552 -1.5262 999.9900 999.9900 -.0308 -.6707 .0894 .1430 .1207 -.3560 74 LYS 74 -.3609 -1.8181 999.9900 .1731 -.2082 -.4082 -.7782 .3194 -.1379 -.3571 75 VAL 75 .4077 999.9900 .5873 999.9900 .6959 .5636 -.3124 .5746 .2050 .3906 76 ASP 76 -.0991 -1.1646 999.9900 999.9900 -.4783 -.5806 -.2863 .5046 .1751 -.3047 77 THR 77 .1314 999.9900 -.8810 999.9900 .1092 -.2135 .3203 .4042 .3693 .0168 78 ASP 78 .2706 -1.7105 999.9900 999.9900 -.1266 -.5221 .3286 .1824 .2433 -.2111 79 GLU 79 -1.4314 -.3559 999.9900 1.1588 -.7952 -.3559 .0099 .1069 .0665 -.2178 80 LEU 80 -2.2364 .8847 999.9900 999.9900 .6258 -.2420 -1.3917 .4709 -.3052 -.3293 81 LYS 81 .6780 1.1488 999.9900 .4996 .6340 .6920 .4338 .6664 .5695 .6515 82 SER 82 1.1864 999.9900 -.0289 999.9900 -.0193 .3794 .5386 .6340 .5943 .4622 83 VAL 83 1.0462 999.9900 .7395 999.9900 .4426 .7427 .6004 .5998 .6000 .6857 84 ALA 84 .9879 999.9900 999.9900 999.9900 .2671 .6275 .5031 .6806 .6066 .6097 85 SER 85 1.1864 999.9900 .8786 999.9900 .2374 .7675 .6192 .6950 .6634 .7233 86 ASP 86 1.3227 -.2599 999.9900 999.9900 .7866 .6165 .5748 .6628 .6261 .6174 87 TRP 87 -.7928 .5766 999.9900 999.9900 -.1614 -.1259 .4367 .5641 .5110 .1246 88 ALA 88 -1.7252 999.9900 999.9900 999.9900 .1657 -.7798 .0483 .6067 .3740 -.2261 89 ILE 89 -.9289 -.0414 999.9900 999.9900 .7362 -.0780 .1180 .6633 .4361 .1094 90 GLN 90 -1.5899 1.1815 999.9900 1.3059 .6605 .3895 .2338 .6305 .4652 .4037 91 ALA 91 -1.0292 999.9900 999.9900 999.9900 .4617 -.2838 -.1962 .6682 .3081 -.0239 92 MET 92 -.2651 .6585 999.9900 1.7963 -1.9874 .0506 -.0701 .5236 .2762 .1093 93 PRO 93 -2.6996 999.9900 999.9900 999.9900 -.6674 -1.6835 -.5063 .6505 .1685 -.8057 94 THR 94 .4874 999.9900 .2916 999.9900 .9813 .5868 -.6655 .4910 .0091 .3171 95 PHE 95 -.0803 .1033 999.9900 999.9900 .5949 .2060 -1.9977 .4798 -.5525 -.1800 96 MET 96 -.3206 -.5441 999.9900 1.7963 .1873 .2797 -.7881 .5960 .0193 .1545 97 PHE 97 -.2255 .5510 999.9900 999.9900 .2172 .1809 -3.2039 .5765 -.9986 -.4169 98 LEU 98 -1.2649 -3.3760 999.9900 999.9900 .3346 -1.4354 -2.7107 .4661 -.8576 -1.3102 99 LYS 99 -.3099 .4325 999.9900 .6506 .5062 .3860 -.3622 .5125 .1480 .2972 100 GLU 100 -1.4945 1.0525 999.9900 -1.0323 .5923 -.2205 .6099 .5114 .5524 .0399 101 GLY 101 1.1139 999.9900 999.9900 999.9900 .5943 .8541 .3790 .6574 .5337 .6861 102 LYS 102 -.1867 .6560 999.9900 -.4035 -.4892 -.1654 .5035 .6150 .5685 .0416 103 ILE 103 -.7728 -.2165 999.9900 999.9900 .6382 -.1170 .5465 .4794 .5074 .1350 104 LEU 104 -3.3085 .8847 999.9900 999.9900 -1.3910 -1.2716 .1013 .6616 .4281 -.6104 105 ASP 105 -.6293 -3.1847 999.9900 999.9900 .5733 -1.0802 .3551 .5426 .4645 -.4686 106 LYS 106 -.2799 -1.8181 999.9900 .9587 .1791 -.0003 -.0921 .4123 .2022 .0455 107 VAL 107 .1158 999.9900 .3968 999.9900 .6959 .4028 -.1408 .6427 .3162 .3421 108 VAL 108 .4158 999.9900 -1.0788 999.9900 .6503 -.0042 .1201 .5517 .3719 .1319 109 GLY 109 -1.0990 999.9900 999.9900 999.9900 -.7584 -.9287 .3109 .5186 .4263 -.2570 110 ALA 110 -1.9568 999.9900 999.9900 999.9900 -1.8670 -1.9119 -.3930 .4392 .0924 -.9444 111 LYS 111 -.9887 .0381 999.9900 -.0397 -.4892 -.3039 -.5830 .3205 -.0559 -.2545 112 LYS 112 .9451 .8340 999.9900 1.4535 -.4892 .8394 .4389 .5656 .5128 .7431 113 ASP 113 .9343 -.7325 999.9900 999.9900 .8336 .3451 .6545 .6408 .6465 .4661 114 GLU 114 .8171 .4305 999.9900 .3501 .6424 .5600 .6470 .6724 .6618 .5933 115 LEU 115 .9913 .3099 999.9900 999.9900 .4504 .5839 .2527 .4654 .3768 .4939 116 GLN 116 .9732 .1562 999.9900 1.3059 .5636 .7497 -.3352 .1470 -.0539 .4685 117 SER 117 .8760 999.9900 -.0289 999.9900 .1994 .3488 .5561 .6241 .5958 .4453 118 THR 118 .8748 999.9900 -.8810 999.9900 -1.1761 -.3941 .4337 .5597 .5072 -.0378 119 ILE 119 1.0067 -.0177 999.9900 999.9900 .5300 .5063 .5325 .5958 .5694 .5294 120 ALA 120 .8001 999.9900 999.9900 999.9900 .4419 .6210 .6662 .6302 .6452 .6346 121 LYS 121 1.2214 .8596 999.9900 -.0770 .2547 .4363 .0552 .4852 .3060 .3889 122 HIS 122 .8571 .5385 999.9900 999.9900 .4328 .6095 .3968 .5970 .5136 .5644 123 LEU 123 -1.5047 -1.6462 999.9900 999.9900 .3942 -.9189 -.7485 .5633 .0167 -.5884 124 ALA 124 999.9900 999.9900 999.9900 999.9900 999.9900 .0000 .4572 .5995 .5385 .5284 Means: -.1883 -.2408 .0025 .4531 .1043 -.0204 .0326 .5005 .3050 .0910 2.00 refined_17