1 GLY 1 999.9900 999.9900 999.9900 999.9900 .2296 .2296 -.0648 .5483 .2417 .2377 2 HIS 2 -2.5191 -.1263 999.9900 999.9900 -1.6368 -1.4274 .4476 .4246 .4342 -.6820 3 HIS 3 -3.0884 -.5551 999.9900 999.9900 -.6493 -1.4309 -.5164 -.6974 -.6220 -1.1013 4 HIS 4 -1.4902 -.1263 999.9900 999.9900 .2322 -.4614 .4520 .4971 .4783 -.0871 5 HIS 5 -.1228 -1.7284 999.9900 999.9900 -.6493 -.8335 .0974 .4135 .2818 -.3979 6 HIS 6 -1.9498 .2436 999.9900 999.9900 -.6493 -.7852 .1635 .5623 .3961 -.3260 7 HIS 7 -1.6168 -.1263 999.9900 999.9900 .4328 -.4368 .2983 .5372 .4376 -.0950 8 LEU 8 -1.2495 -2.7185 999.9900 999.9900 -.9806 -1.6496 .0974 .4141 .2821 -.8874 9 GLU 9 -3.2255 -.3402 999.9900 -1.0323 .4218 -1.0441 .4578 .4351 .4446 -.5472 10 CYS 10 -.1674 999.9900 .8629 999.9900 -.3261 .1231 .0499 .6879 .4221 .2214 11 SER 11 -2.4175 999.9900 -.0289 999.9900 .6235 -.6076 .6064 .3737 .4707 -.1685 12 SER 12 .0421 999.9900 .3727 999.9900 .6705 .3618 .3136 .4009 .3645 .3600 13 ASP 13 -1.8260 -1.3328 999.9900 999.9900 .8104 -.7828 .1241 .4306 .3029 -.3587 14 SER 14 -3.7598 999.9900 -.0289 999.9900 -.7427 -1.5105 .0776 -.0370 .0107 -.8982 15 LEU 15 -3.3085 -1.3608 999.9900 999.9900 -.7775 -1.8156 -1.8767 .4180 -.5381 -1.3811 16 GLN 16 -.5313 -.2368 999.9900 1.3059 -1.6155 -.2694 -.6401 .0001 -.2666 -.2863 17 LEU 17 -.3691 .8847 999.9900 999.9900 -2.5031 -.6625 -1.2015 .2380 -.3618 -.5902 18 HIS 18 -.5497 .0128 999.9900 999.9900 -.3908 -.3092 .0145 .6274 .3720 -.0572 19 ASN 19 -1.1452 -.1757 999.9900 999.9900 -.7214 -.6808 .3129 -.0439 .1048 -.3547 20 VAL 20 .0764 999.9900 -.0276 999.9900 .1768 .0752 .0865 .6136 .3940 .1852 21 PHE 21 -.2560 .8308 999.9900 999.9900 -.5721 .0009 .2134 .3662 .3025 .1165 22 VAL 22 -1.6661 999.9900 .1416 999.9900 -2.2406 -1.2550 .2590 .5146 .4081 -.5983 23 TYR 23 -2.5417 -1.6012 999.9900 999.9900 -.1498 -1.4309 .0358 .4439 .2738 -.7626 24 GLY 24 -2.2927 999.9900 999.9900 999.9900 -1.5458 -1.9192 .1021 .5800 .3676 -.7891 25 SER 25 .9506 999.9900 -.0289 999.9900 -.2435 .2261 .3792 .3183 .3437 .2751 26 PHE 26 -.4833 -.5590 999.9900 999.9900 .2172 -.2750 .6299 .3657 .4758 .0341 27 GLN 27 -.6340 .2375 999.9900 1.3059 .6605 .3925 .0908 .4853 .3210 .3577 28 ASP 28 -.9091 -.5059 999.9900 999.9900 .6026 -.2708 .5394 .3576 .4333 .0169 29 PRO 29 -.1156 999.9900 999.9900 999.9900 .6931 .2887 .4361 .5892 .5254 .4007 30 ASP 30 1.3227 -.8657 999.9900 999.9900 .6026 .3532 .5504 .5344 .5411 .4289 31 VAL 31 .3707 999.9900 -1.0788 999.9900 .6734 -.0116 .4346 .3272 .3720 .1454 32 ILE 32 1.0067 -.0177 999.9900 999.9900 .2717 .4202 .4259 .4948 .4661 .4363 33 ASN 33 .7786 .3323 999.9900 999.9900 .5588 .5566 .1828 .4106 .3157 .4526 34 VAL 34 -.4049 999.9900 .4980 999.9900 -1.3636 -.4235 .5657 .6231 .5992 -.0163 35 MET 35 .8434 -2.5481 999.9900 .9587 -1.9874 -.6834 .5113 .4849 .4959 -.2895 36 LEU 36 -3.7702 -3.3760 999.9900 999.9900 -.9806 -2.7089 .1547 -.4188 -.1799 -1.6782 37 ASP 37 -3.3417 -1.6521 999.9900 999.9900 .2216 -1.5907 .3024 .5815 .4652 -.7777 38 ARG 38 -1.3391 1.0644 999.9900 .1593 .1299 .0348 .1273 .4130 .2939 .1020 39 THR 39 -.3556 999.9900 .2916 999.9900 .3342 .0901 .2798 .6504 .4960 .2401 40 PRO 40 .1514 999.9900 999.9900 999.9900 .8563 .5038 .5276 .5937 .5661 .5322 41 GLU 41 -.7635 .7809 999.9900 -1.0323 -2.5035 -.8796 -.1291 .6043 .2987 -.5072 42 ILE 42 .0813 .2838 999.9900 999.9900 -.1449 .0734 -.8952 .6175 -.0128 -.0115 43 VAL 43 .0764 999.9900 -1.0788 999.9900 -.1376 -.3800 .1168 .6228 .4119 -.0801 44 SER 44 -.2806 999.9900 -.7153 999.9900 .5215 -.1581 -.0924 .5489 .2817 -.0036 45 ALA 45 -.7438 999.9900 999.9900 999.9900 .6550 -.0444 -1.0239 .6636 -.0396 -.1123 46 THR 46 .4909 999.9900 .0483 999.9900 .2056 .2483 -.6582 .6267 .0913 .1426 47 LEU 47 -.8349 -.0669 999.9900 999.9900 .6926 -.0697 .3776 .4133 .3984 .1163 48 PRO 48 -.7236 999.9900 999.9900 999.9900 .6188 -.0524 .2243 .5899 .4376 .1773 49 GLY 49 .6263 999.9900 999.9900 999.9900 .9364 .7814 .4000 .6859 .5588 .6622 50 PHE 50 .2240 .1357 999.9900 999.9900 .5949 .3182 -1.2799 .3891 -.3063 .0128 51 GLN 51 -.3431 .7444 999.9900 1.3059 .5636 .5677 -.4586 .5614 .1364 .3956 52 ARG 52 -.5383 .7238 999.9900 1.0005 -.4506 .3472 -1.9574 .5212 -.5115 .0428 53 PHE 53 -1.0508 -1.5726 999.9900 999.9900 -2.2412 -1.6215 -.1970 .1380 -.0016 -.9847 54 ARG 54 -.0990 -.0419 999.9900 1.0005 .2455 .4211 .5876 .4460 .5050 .4485 55 LEU 55 -3.7702 .3099 999.9900 999.9900 -1.0998 -1.5200 .3972 .1490 .2524 -.8028 56 LYS 56 -.8267 .7597 999.9900 1.2950 .8827 .6811 .3990 .5320 .4766 .6195 57 GLY 57 -3.4864 999.9900 999.9900 999.9900 -.0291 -1.7577 .1361 .6243 .4073 -.6888 58 ARG 58 -.8233 -2.3766 999.9900 .5548 .7064 -.2768 -.3067 .1855 -.0196 -.2150 59 LEU 59 -1.1512 -.0082 999.9900 999.9900 -3.2047 -1.4547 -.0578 .1744 .0776 -.8495 60 TYR 60 -1.1972 -.1547 999.9900 999.9900 -.1498 -.5006 .1306 -.2499 -.0914 -.3242 61 PRO 61 -.7236 999.9900 999.9900 999.9900 -.4005 -.5621 .3674 .5149 .4535 -.0604 62 CYS 62 -.9926 999.9900 .1296 999.9900 .5249 -.1127 .5507 .4421 .4874 .1310 63 ILE 63 .3408 -.0177 999.9900 999.9900 .2717 .1983 .3344 .5722 .4731 .3003 64 VAL 64 .0764 999.9900 -.0276 999.9900 .5258 .1916 .5988 .4362 .5039 .3219 65 PRO 65 -2.2783 999.9900 999.9900 999.9900 .2989 -.9897 .3862 .5414 .4767 -.2630 66 SER 66 -.7578 999.9900 -.7153 999.9900 -.3096 -.5943 .4841 .4663 .4737 -.1665 67 GLU 67 .8733 -.1887 999.9900 -1.0323 -.1261 -.1185 .1212 .4342 .3038 .0136 68 LYS 68 -.3811 1.1488 999.9900 .3240 .0060 .2844 .4013 .5392 .4818 .3375 69 GLY 69 -1.4300 999.9900 999.9900 999.9900 -.3452 -.8876 -.4286 .3849 .0233 -.4547 70 GLU 70 -.8707 -.9977 999.9900 .3501 -.1867 -.4263 -.7696 -.1552 -.4112 -.4383 71 VAL 71 .4077 999.9900 .8055 999.9900 -.1923 .3403 -1.2597 .6049 -.1720 .0732 72 HIS 72 -.7145 -1.1713 999.9900 999.9900 -.0263 -.6374 -.7667 .2759 -.1585 -.4806 73 GLY 73 -1.0419 999.9900 999.9900 999.9900 .0951 -.4734 -2.3027 .6357 -.6703 -.6535 74 LYS 74 -.3223 -1.4228 999.9900 .8634 -.4103 -.0858 -1.2540 .5013 -.2301 -.1688 75 VAL 75 .5332 999.9900 .4980 999.9900 -.8010 .0767 .4455 .5656 .5156 .2483 76 LEU 76 -.4065 .8730 999.9900 999.9900 .8331 .4332 -.0761 .2483 .1131 .2944 77 MET 77 -.3503 -.6258 999.9900 .9587 .6113 .1485 -.2064 .3784 .1347 .1276 78 GLY 78 -1.0150 999.9900 999.9900 999.9900 .7883 -.1133 .2265 .6737 .4749 .1684 79 VAL 79 -.7345 999.9900 -1.0788 999.9900 .6734 -.3800 -.1609 .5984 .2820 -.1405 80 THR 80 -.3368 999.9900 -.8810 999.9900 -1.6680 -.9619 .2848 .0802 .1654 -.5042 81 SER 81 .8651 999.9900 -.7153 999.9900 .8922 .3473 .5915 .3536 .4528 .3974 82 ASP 82 1.3227 -.3623 999.9900 999.9900 .5431 .5012 -.1987 .4173 .1606 .3444 83 GLU 83 .8171 -1.2470 999.9900 -1.0323 .3899 -.2681 .1506 .4880 .3474 -.0723 84 LEU 84 1.1349 -2.3037 999.9900 999.9900 -.0758 -.4149 .2011 .1838 .1910 -.1720 85 GLU 85 .6833 .6194 999.9900 1.1588 .1264 .6470 .4447 .6540 .5668 .6144 86 ASN 86 1.3908 -3.3254 999.9900 999.9900 -.3577 -.7641 .5098 .4016 .4467 -.2762 87 LEU 87 1.1349 .8730 999.9900 999.9900 .5293 .8457 .6143 .5865 .5981 .7476 88 ASP 88 1.3227 -.5059 999.9900 999.9900 -.1266 .2301 .2923 .6014 .4726 .3168 89 ALA 89 .3637 999.9900 999.9900 999.9900 .4012 .3825 .5916 .6557 .6290 .5030 90 VAL 90 .5646 999.9900 .7395 999.9900 -.1376 .3888 .2102 .5215 .3918 .3797 91 GLU 91 .0765 .5701 999.9900 .3501 -.6780 .0797 .6094 .6470 .6313 .2625 92 GLY 92 -.3460 999.9900 999.9900 999.9900 .7039 .1789 .4186 .3283 .3684 .2762 93 ASN 93 1.1678 1.0524 999.9900 999.9900 .4442 .8881 .5259 .6326 .5882 .7646 94 GLU 94 -3.2255 -.3402 999.9900 -1.0323 .7127 -.9713 .5652 .4820 .5167 -.4730 95 TYR 95 -.2656 .8463 999.9900 999.9900 .2769 .2859 .3333 .5769 .4754 .3536 96 GLU 96 -.3633 -.2267 999.9900 1.7325 .0339 .2941 .3859 .5794 .4988 .3570 97 ARG 97 -.8053 .8164 999.9900 .1593 -.3418 -.0024 -.1017 .6207 .3197 .0724 98 VAL 98 -.0582 999.9900 -.2457 999.9900 .8960 .1974 -.4485 .6163 .1726 .1520 99 THR 99 -.0475 999.9900 -.8810 999.9900 .0572 -.2904 .0490 .4748 .2974 -.0695 100 VAL 100 -.3548 999.9900 -.0276 999.9900 .3827 .0001 .1240 .6718 .4436 .1592 101 GLY 101 -1.5840 999.9900 999.9900 999.9900 .7185 -.4327 -.2286 .6137 .2394 -.1201 102 ILE 102 -.4396 -2.1272 999.9900 999.9900 .4509 -.7053 -.7853 .3828 -.1039 -.5037 103 VAL 103 .5332 999.9900 .5873 999.9900 .2144 .4450 .3300 .6059 .4910 .4542 104 ARG 104 -.5733 .3427 999.9900 .1593 -.5739 -.0972 .4215 .2505 .3218 .0266 105 GLU 105 -1.0962 .8793 999.9900 -1.0323 -.3984 -.4119 -.2168 .4492 .1717 -.2359 106 ASP 106 -2.5838 -2.0928 999.9900 999.9900 -.0689 -1.5818 .2573 .1581 .1994 -.8660 107 ASN 107 -3.4329 -.5828 999.9900 999.9900 -1.0852 -1.7003 -.1100 .4006 .1878 -.9621 108 SER 108 -3.7598 999.9900 -.0289 999.9900 -.1819 -1.3235 .1122 -.3651 -.1662 -.8447 109 GLU 109 -.3633 .8793 999.9900 .3501 1.0761 .4856 -.5165 .5422 .1011 .3280 110 LYS 110 -.2512 -2.9005 999.9900 1.0897 .6805 -.0583 -.4096 .4528 .0934 -.0355 111 MET 111 -.4857 .9878 999.9900 .9587 -.3043 .2891 -2.1523 .2519 -.7498 -.1240 112 ALA 112 -1.1448 999.9900 999.9900 999.9900 -.0775 -.6111 -.0713 .6223 .3333 -.1678 113 VAL 113 -1.1433 999.9900 -.5532 999.9900 -1.0415 -.9127 .2188 .6478 .4690 -.3743 114 LYS 114 -.4232 -2.1617 999.9900 .6906 -1.4057 -.5219 -1.3645 .2832 -.4033 -.5273 115 THR 115 -.8088 999.9900 -.8810 999.9900 .6695 -.3401 -1.6351 .2782 -.5190 -.4754 116 TYR 116 .0500 .4149 999.9900 999.9900 -1.0119 -.1823 -1.2145 .1831 -.3992 -.3157 117 MET 117 -.3657 .2906 999.9900 .9587 .9122 .4489 .0131 .5559 .3297 .3941 118 TRP 118 -.1038 -.0403 999.9900 999.9900 -1.6678 -.6039 -.9892 .1694 -.3133 -.5263 119 ILE 119 .6852 .4983 999.9900 999.9900 -.1449 .3462 .1700 .4481 .3322 .3313 120 ASN 120 -.5865 .3778 999.9900 999.9900 -1.3432 -.5173 .0917 .6225 .4013 -.1676 121 LYS 121 .6780 .0031 999.9900 .4405 .2547 .3634 .0362 .6757 .4092 .3612 122 ALA 122 -1.9174 999.9900 999.9900 999.9900 -.9190 -1.4182 .0962 .5389 .3545 -.5503 123 ASP 123 -1.6875 -1.1062 999.9900 999.9900 .4469 -.7823 .6832 .5523 .6068 -.2223 124 PRO 124 -1.4874 999.9900 999.9900 999.9900 -.4005 -.9440 .5551 .5513 .5529 -.1954 125 ASP 125 .3915 -.5192 999.9900 999.9900 .8104 .2276 .1002 .4279 .2913 .2422 126 MET 126 -.6588 -.2135 999.9900 .9587 -.8385 -.1880 .5786 .6522 .6216 .0798 127 PHE 127 -2.7602 .8308 999.9900 999.9900 .3416 -.5293 .2748 .4888 .3996 -.1648 128 GLY 128 -1.7786 999.9900 999.9900 999.9900 .6270 -.5758 -.1402 -.3141 -.2368 -.4015 129 GLU 129 -.3890 -.9977 999.9900 -1.0323 .2101 -.5522 -.3872 .3160 .0230 -.3800 130 TRP 130 -.3273 -2.6463 999.9900 999.9900 .2792 -.8981 -.0933 .5565 .2857 -.4462 131 ASN 131 .1451 -1.7113 999.9900 999.9900 .4840 -.3607 .2230 .0080 .0976 -.1703 132 PHE 132 .7405 .1608 999.9900 999.9900 .3416 .4143 .1575 .2095 .1878 .3220 133 GLU 133 .8733 1.2631 999.9900 -1.0323 .5112 .4038 .5714 .4619 .5075 .4414 134 GLU 134 1.0761 -.4584 999.9900 -1.0323 .4218 .0018 .6232 .6112 .6162 .2069 135 TRP 135 1.2612 -.5700 999.9900 999.9900 .9378 .5430 .0856 .5019 .3284 .4433 136 LYS 136 .7090 .7568 999.9900 1.4535 -.2082 .8329 .1997 .2410 .2238 .6579 137 ARG 137 1.0056 .6123 999.9900 .1593 .3956 .4664 .4378 .2469 .3264 .4310 138 LEU 138 -.3532 -1.5832 999.9900 999.9900 .7139 -.4075 .3978 .5455 .4839 -.0558 139 HIS 139 .4792 .9673 999.9900 999.9900 -.6493 .2657 .5346 .4485 .4844 .3560 140 LYS 140 1.2214 .4325 999.9900 -.4035 .5850 .2864 .5815 .6180 .6028 .3759 141 LYS 141 .7090 .8340 999.9900 -.4035 .2547 .1981 .5713 .6032 .5899 .3093 142 LYS 142 1.2214 .2165 999.9900 .4411 -.3378 .3965 .6658 .6518 .6576 .4714 143 PHE 143 -.0639 .5589 999.9900 999.9900 -.0075 .1625 .4922 .4649 .4763 .2889 144 ILE 144 .4667 -.0414 999.9900 999.9900 .6382 .3545 .0656 .4966 .3170 .3251 145 GLU 145 .1702 .6687 999.9900 .3501 1.0761 .5663 .4661 .4984 .4850 .5383 146 THR 146 .7717 999.9900 -.2947 999.9900 .1092 .1954 .4802 .3774 .4203 .2888 147 PHE 147 .0766 -.5729 999.9900 999.9900 .9272 .1436 -.3424 .3547 .0643 .0886 148 LYS 148 .7090 1.1634 999.9900 -.4035 -.0430 .2045 .5109 .5511 .5343 .2978 149 LYS 149 .6780 -.1141 999.9900 -.4035 -.5755 -.1637 .1737 -.2289 -.0612 -.1249 150 ILE 150 .0556 .6227 999.9900 999.9900 .1133 .2639 -.3604 -.0519 -.1804 .0759 151 MET 151 -.1671 -1.7864 999.9900 .9587 .6113 -.0959 .1583 .2233 .1962 -.0003 152 GLU 152 .8604 -.1645 999.9900 -1.0323 .2491 -.0218 .4317 .6624 .5663 .1678 153 CYS 153 .8160 999.9900 .1296 999.9900 .2612 .4023 .3779 .5480 .4771 .4265 154 LYS 154 .6751 .0031 999.9900 .5131 .1791 .3767 .4793 .6557 .5822 .4312 155 LYS 155 -3.5196 .8340 999.9900 1.1526 -2.6618 -.6084 .2867 .5818 .4588 -.3105 156 LYS 156 -1.0405 .8340 999.9900 .1140 .2547 .0552 .6310 .2852 .4293 .1703 157 PRO 157 -.0828 999.9900 999.9900 999.9900 .2426 .0799 .4702 .6207 .5580 .3127 158 GLN 158 -3.1236 .5127 999.9900 1.3059 -.2736 -.3947 .3682 .6750 .5471 -.0893 159 GLY 159 -.3903 999.9900 999.9900 999.9900 .0351 -.1776 -.2595 .6470 .2442 .0081 160 GLN 160 -.5179 .6816 999.9900 1.3059 .9038 .5933 .2117 .5445 .4058 .5216 161 GLY 161 -.4877 999.9900 999.9900 999.9900 .8016 .1569 -.3242 .6354 .2089 .1563 162 ASN 162 -.1778 -1.0148 999.9900 999.9900 .7518 -.1469 .4061 .6722 .5613 .1275 163 ASP 163 -.1512 -2.0928 999.9900 999.9900 -1.0225 -1.0888 -.0322 .4703 .2609 -.5657 164 ASP 164 -1.3478 -.3515 999.9900 999.9900 .2216 -.4926 -.0380 .2486 .1292 -.2534 165 ILE 165 -2.0621 -1.0451 999.9900 999.9900 .2717 -.9452 -.1116 .4898 .2393 -.4915 166 SER 166 -.7443 999.9900 .3727 999.9900 .3425 -.0097 .1852 .5336 .3884 .1379 167 HIS 167 .0561 -1.7284 999.9900 999.9900 .5967 -.3585 -.1180 .5698 .2832 -.1248 168 VAL 168 -.0582 999.9900 .1416 999.9900 .6503 .2446 -.1155 .6876 .3530 .2612 169 LEU 169 -.0536 -1.4036 999.9900 999.9900 .3942 -.3543 -1.2052 .4185 -.2580 -.3699 170 ARG 170 -.6927 -2.8571 999.9900 .5548 -.1565 -.5193 -.2454 .1170 -.0340 -.3893 171 GLU 171 -1.3743 .8793 999.9900 -1.0323 -.3984 -.4814 -.4709 .4036 .0392 -.3322 172 ASP 172 -.9954 -1.0518 999.9900 999.9900 .1786 -.6229 -.4219 .0825 -.1277 -.4416 173 GLN 173 999.9900 .6816 999.9900 1.3059 999.9900 .9937 .4258 .5044 .4707 .7294 Means: -.5393 -.3292 -.1121 .3673 -.0317 -.1978 .0363 .4290 .2647 -.0350 2.00 refined_1