1 GLY 1 999.9900 999.9900 999.9900 999.9900 .8277 .8277 .7068 .7062 .7065 .7469 2 HIS 2 -1.9498 -3.1083 999.9900 999.9900 .6686 -1.4632 .7060 .7035 .7045 -.5960 3 HIS 3 -1.7665 -.2312 999.9900 999.9900 .6686 -.4430 .7053 .7025 .7037 .0157 4 HIS 4 -.4447 -.3484 999.9900 999.9900 .6686 -.0415 .7061 .7030 .7043 .2569 5 HIS 5 -3.0884 -2.4183 999.9900 999.9900 .6686 -1.6127 .7059 .7037 .7046 -.6857 6 HIS 6 -.0795 .5883 999.9900 999.9900 .6686 .3924 .7056 .7035 .7044 .5173 7 HIS 7 -.9818 -3.1083 999.9900 999.9900 .6686 -1.1405 .7066 .7036 .7048 -.4023 8 LEU 8 -3.0384 -2.3037 999.9900 999.9900 .9565 -1.4619 .7062 .7024 .7040 -.5954 9 GLU 9 -2.8104 -.7564 999.9900 -1.0323 .3568 -1.0606 .7055 .7031 .7041 -.4723 10 CYS 10 -.3751 999.9900 .1296 999.9900 .4013 .0519 .7064 .7039 .7049 .3132 11 SER 11 .1980 999.9900 -.7153 999.9900 .8922 .1249 .7069 .7031 .7047 .3570 12 SER 12 -1.4442 999.9900 -.7153 999.9900 .7781 -.4605 .7068 .7028 .7044 .0056 13 ASP 13 -1.9072 -1.4992 999.9900 999.9900 .7118 -.8982 .7064 .7042 .7051 -.2568 14 SER 14 -3.2405 999.9900 -.7153 999.9900 .6705 -1.0951 .7062 .7023 .7039 -.3754 15 LEU 15 -2.4740 -2.4128 999.9900 999.9900 .9565 -1.3101 .7061 .7029 .7042 -.5043 16 GLN 16 -3.1236 .7602 999.9900 1.3059 .5113 -.1366 .7058 .7031 .7042 .1438 17 LEU 17 -.4371 .5047 999.9900 999.9900 .8331 .3002 .7061 .7036 .7046 .4621 18 HIS 18 -.5497 -2.4183 999.9900 999.9900 .6686 -.7665 .7050 .7035 .7041 -.1782 19 ASN 19 -.7163 -2.7010 999.9900 999.9900 .7518 -.8885 .7068 .7034 .7048 -.2510 20 VAL 20 .3116 999.9900 -.5532 999.9900 .7810 .1798 .7069 .7057 .7062 .3904 21 PHE 21 -.2560 .3192 999.9900 999.9900 .7573 .2735 .7064 .7026 .7042 .4459 22 VAL 22 -2.2509 999.9900 -.2457 999.9900 .8778 -.5396 .7061 .7053 .7057 -.0415 23 TYR 23 -3.6999 -2.3638 999.9900 999.9900 .5630 -1.8336 .7066 .7031 .7046 -.8182 24 GLY 24 -3.4864 999.9900 999.9900 999.9900 .8277 -1.3294 .7065 .7048 .7055 -.3119 25 SER 25 .8349 999.9900 -.7153 999.9900 .6705 .2633 .7061 .7029 .7042 .4398 26 PHE 26 -1.4579 -.5590 999.9900 999.9900 .7573 -.4198 .7059 .7033 .7044 .0299 27 GLN 27 -.6665 -.2368 999.9900 3.6599 .5113 .8170 .7062 .7025 .7040 .7794 28 ASP 28 -.9509 -3.1847 999.9900 999.9900 .8104 -1.1084 .7067 .6626 .6810 -.3912 29 PRO 29 -.1156 999.9900 999.9900 999.9900 .9143 .3993 .7066 .6166 .6541 .5305 30 ASP 30 1.1359 -1.2276 999.9900 999.9900 .8104 .2396 .7066 .7034 .7047 .4257 31 VAL 31 .3707 999.9900 .9224 999.9900 .7810 .6914 .7069 .7060 .7064 .6974 32 ILE 32 .6852 -1.0628 999.9900 999.9900 .6034 .0753 .7059 .7064 .7062 .3276 33 ASN 33 .7786 -.9481 999.9900 999.9900 .7518 .1941 .7069 .7028 .7045 .3984 34 VAL 34 -.2954 999.9900 -.2457 999.9900 .7810 .0800 .7067 .7059 .7062 .3305 35 MET 35 .5476 -2.5481 999.9900 .9587 .5203 -.1304 .7066 .7035 .7048 .1481 36 LEU 36 -3.7702 -2.9612 999.9900 999.9900 .8331 -1.9661 .7065 .7029 .7044 -.8978 37 ASP 37 -3.3417 -1.8420 999.9900 999.9900 .8104 -1.4578 .7064 .7037 .7048 -.5927 38 ARG 38 -2.5097 -.8928 999.9900 .1593 .8581 -.4452 .7059 .7029 .7042 -.1167 39 THR 39 -1.3248 999.9900 .7650 999.9900 .4476 -.0374 .7065 .6636 .6815 .2516 40 PRO 40 .4197 999.9900 999.9900 999.9900 .4496 .4347 .7059 .6097 .6498 .5462 41 GLU 41 -.5578 -2.8418 999.9900 -1.0323 .6899 -.9355 .7069 .7036 .7050 -.3886 42 ILE 42 .0813 -1.7901 999.9900 999.9900 1.0081 -.2335 .7055 .7054 .7055 .1421 43 VAL 43 .0764 999.9900 -1.0788 999.9900 .8778 -.0415 .7068 .7059 .7063 .2576 44 SER 44 -.7578 999.9900 .3727 999.9900 .7781 .1310 .7065 .7022 .7040 .3604 45 ALA 45 -.5509 999.9900 999.9900 999.9900 .7458 .0974 .7063 .7049 .7055 .4015 46 THR 46 .5084 999.9900 .8779 999.9900 .4476 .6113 .7066 .7054 .7059 .6492 47 LEU 47 -2.0123 -.7461 999.9900 999.9900 .8331 -.6418 .7061 .6521 .6746 -.1134 48 PRO 48 .4197 999.9900 999.9900 999.9900 .4496 .4347 .7061 .6123 .6513 .5469 49 GLY 49 .7683 999.9900 999.9900 999.9900 .8277 .7980 .7068 .7056 .7061 .7521 50 PHE 50 -.7849 -.6014 999.9900 999.9900 .7573 -.2097 .7065 .7039 .7049 .1563 51 GLN 51 -.3431 -2.6982 999.9900 1.3059 .7898 -.2364 .7067 .7034 .7048 .0774 52 ARG 52 -.4945 -1.3337 999.9900 .1593 .6728 -.1674 .7065 .7035 .7047 .0819 53 PHE 53 -1.0508 -1.5726 999.9900 999.9900 .7573 -.6220 .7066 .7039 .7050 -.0911 54 ARG 54 -2.5097 -2.8571 999.9900 .1593 .8581 -.8380 .7069 .7030 .7046 -.3972 55 LEU 55 -.7369 -2.9612 999.9900 999.9900 .8331 -.9550 .7067 .7036 .7049 -.2909 56 LYS 56 -1.8261 -1.5020 999.9900 -.0770 .7460 -.5472 .7056 .7028 .7040 -.1897 57 GLY 57 -3.4864 999.9900 999.9900 999.9900 .8277 -1.3294 .7066 .7048 .7056 -.3118 58 ARG 58 -2.5097 -1.6149 999.9900 .1593 .8581 -.5896 .7064 .7032 .7045 -.2197 59 LEU 59 -1.4617 -.4817 999.9900 999.9900 .9565 -.3290 .7060 .7023 .7039 .0843 60 TYR 60 -.3370 -.4024 999.9900 999.9900 .5630 -.0588 .7060 .6532 .6752 .2365 61 PRO 61 -2.5362 999.9900 999.9900 999.9900 .4496 -1.0433 .7064 .6153 .6533 -.1912 62 CYS 62 -2.4999 999.9900 .1296 999.9900 .9108 -.4865 .7053 .7036 .7043 -.0101 63 ILE 63 .2866 -.2003 999.9900 999.9900 1.0081 .3648 .7070 .7062 .7066 .5015 64 VAL 64 -.0145 999.9900 -.2457 999.9900 .7810 .1736 .7067 .6540 .6759 .3763 65 PRO 65 .3744 999.9900 999.9900 999.9900 .6931 .5337 .7061 .6142 .6525 .5970 66 SER 66 .0184 999.9900 -.7153 999.9900 .6705 -.0088 .7059 .7028 .7041 .2765 67 GLU 67 .8733 -2.3808 999.9900 -1.0323 .6899 -.4625 .7060 .7029 .7042 -.0735 68 LYS 68 -3.5196 .4325 999.9900 .5368 .7460 -.2535 .7064 .7025 .7041 .0202 69 GLY 69 -.6797 999.9900 999.9900 999.9900 .7883 .0543 .7068 .7052 .7059 .3801 70 GLU 70 -.8707 -2.8418 999.9900 .3501 .6899 -.6681 .7067 .7022 .7041 -.2106 71 VAL 71 .4077 999.9900 .7395 999.9900 .7810 .6427 .7067 .7059 .7063 .6682 72 HIS 72 -.7615 -1.1713 999.9900 999.9900 .6686 -.4214 .7056 .7030 .7041 .0289 73 GLY 73 -2.4582 999.9900 999.9900 999.9900 .7883 -.8350 .7060 .7050 .7054 -.0647 74 LYS 74 -.3223 -1.5918 999.9900 -.0770 .8827 -.2371 .7070 .7029 .7046 .0321 75 VAL 75 .3372 999.9900 -1.0788 999.9900 .7810 .0132 .7059 .7062 .7061 .2903 76 LEU 76 -1.0430 -1.3209 999.9900 999.9900 .8331 -.5103 .7057 .7026 .7039 -.0245 77 MET 77 -.3815 -.6706 999.9900 .9587 .5203 .1067 .7048 .7030 .7037 .3058 78 GLY 78 .1123 999.9900 999.9900 999.9900 .7883 .4503 .7064 .7060 .7062 .5782 79 VAL 79 -.6207 999.9900 -1.0788 999.9900 .7810 -.3061 .7063 .7053 .7057 .0986 80 THR 80 -.1761 999.9900 .2916 999.9900 .7246 .2800 .7064 .7063 .7064 .4506 81 SER 81 .9506 999.9900 -.7153 999.9900 .6705 .3019 .7062 .7028 .7042 .4630 82 ASP 82 1.3227 -2.4630 999.9900 999.9900 .7118 -.1428 .7064 .7035 .7047 .1963 83 GLU 83 .1025 .3956 999.9900 .3501 .6899 .3845 .7063 .7024 .7040 .4911 84 LEU 84 .8786 -2.4128 999.9900 999.9900 .9565 -.1926 .7065 .7027 .7043 .1663 85 GLU 85 .6833 -2.8418 999.9900 -1.0323 .6899 -.6253 .7056 .7029 .7040 -.1821 86 ASN 86 .9310 -3.3254 999.9900 999.9900 .7518 -.5475 .7054 .7032 .7041 -.0468 87 LEU 87 .8442 .6236 999.9900 999.9900 .8331 .7670 .7066 .7031 .7046 .7421 88 ASP 88 .9343 -1.1646 999.9900 999.9900 .8104 .1934 .7067 .7039 .7051 .3981 89 ALA 89 .3637 999.9900 999.9900 999.9900 .7458 .5548 .7069 .7049 .7057 .6303 90 VAL 90 1.0462 999.9900 -1.0788 999.9900 .7810 .2495 .7068 .7066 .7067 .4324 91 GLU 91 -.1289 -1.6501 999.9900 1.7325 .6899 .1609 .7062 .7032 .7044 .3421 92 GLY 92 -.3460 999.9900 999.9900 999.9900 .8277 .2408 .7062 .7046 .7053 .4731 93 ASN 93 .9642 -1.7113 999.9900 999.9900 .7518 .0016 .7060 .7033 .7044 .2828 94 GLU 94 -3.2255 -.9977 999.9900 1.1588 .3568 -.6769 .7064 .7028 .7043 -.2164 95 TYR 95 .3271 -1.4719 999.9900 999.9900 .5630 -.1940 .7064 .7031 .7045 .1655 96 GLU 96 -.3633 -.7009 999.9900 -1.0323 .3568 -.4349 .7062 .7033 .7045 -.0550 97 ARG 97 -.8053 -.2657 999.9900 .6901 .8581 .2334 .7060 .7025 .7039 .3680 98 VAL 98 -.3637 999.9900 -.5532 999.9900 .7810 -.0453 .7065 .7053 .7058 .2552 99 THR 99 .0466 999.9900 -.8810 999.9900 .4476 -.1289 .7061 .7061 .7061 .2051 100 VAL 100 -.7132 999.9900 -.0276 999.9900 .7810 .0134 .7067 .7058 .7061 .2905 101 GLY 101 -1.2645 999.9900 999.9900 999.9900 .7883 -.2381 .7064 .7044 .7053 .2337 102 ILE 102 -1.0140 -2.2551 999.9900 999.9900 1.0081 -.7537 .7069 .7057 .7062 -.1697 103 VAL 103 -.4337 999.9900 .8055 999.9900 .7810 .3843 .7066 .7050 .7057 .5129 104 ARG 104 -1.0672 -1.0788 999.9900 .1593 .8581 -.1938 .7068 .7034 .7048 .0630 105 GLU 105 -.3012 .3905 999.9900 -1.0323 .6899 -.0633 .7058 .7037 .7046 .1927 106 ASP 106 -.2299 -2.3194 999.9900 999.9900 .7118 -.6125 .7060 .7034 .7045 -.0856 107 ASN 107 -.2917 -3.3254 999.9900 999.9900 .6279 -.9964 .7063 .7032 .7045 -.3159 108 SER 108 -1.4791 999.9900 -.7153 999.9900 .6705 -.5080 .7067 .7022 .7041 -.0230 109 GLU 109 -.6897 -.9977 999.9900 .3501 .6899 -.1619 .7062 .7023 .7039 .1269 110 LYS 110 -.2741 -2.9005 999.9900 -.4035 .8827 -.6198 .7064 .7028 .7043 -.2414 111 MET 111 -.5247 -2.5481 999.9900 .9587 .4206 -.4234 .7063 .7030 .7044 -.0474 112 ALA 112 -.9131 999.9900 999.9900 999.9900 .7458 -.0837 .7069 .7055 .7061 .3113 113 VAL 113 -.7132 999.9900 -.0276 999.9900 .8960 .0518 .7065 .7054 .7059 .3134 114 LYS 114 -.7069 -1.3520 999.9900 .2868 .7460 -.1478 .7068 .7023 .7042 .0957 115 THR 115 -.8088 999.9900 -.8810 999.9900 .4476 -.4141 .7068 .7066 .7067 .0342 116 TYR 116 -.0287 -.7135 999.9900 999.9900 .5630 -.0597 .7067 .7036 .7049 .2462 117 MET 117 -.3657 -2.5481 999.9900 .9587 .5203 -.3587 .7052 .7036 .7043 -.0043 118 TRP 118 -1.1250 -1.4740 999.9900 999.9900 .8342 -.5883 .7064 .7027 .7043 -.0711 119 ILE 119 .6852 -1.9342 999.9900 999.9900 .6034 -.2152 .7065 .7064 .7065 .1535 120 ASN 120 -.9637 -1.4522 999.9900 999.9900 .8079 -.5360 .7057 .7026 .7039 -.0399 121 LYS 121 .1686 1.1776 999.9900 .1140 .8827 .4914 .7067 .7028 .7044 .5523 122 ALA 122 -2.5451 999.9900 999.9900 999.9900 .7458 -.8997 .7061 .7060 .7060 -.0968 123 ASP 123 -.1718 -2.6388 999.9900 999.9900 .8104 -.6667 .7069 .6551 .6767 -.1276 124 PRO 124 -.1156 999.9900 999.9900 999.9900 .4496 .1670 .7067 .6129 .6520 .4134 125 ASP 125 -2.1057 -1.4116 999.9900 999.9900 .8104 -.9023 .7063 .7035 .7047 -.2594 126 MET 126 -2.2339 -.2630 999.9900 .9587 .5203 -.2545 .7070 .7027 .7045 .0653 127 PHE 127 -2.5364 -.5729 999.9900 999.9900 .7573 -.7840 .7052 .7032 .7040 -.1887 128 GLY 128 -2.9723 999.9900 999.9900 999.9900 .8277 -1.0723 .7065 .7044 .7053 -.1834 129 GLU 129 -.5863 .3424 999.9900 -1.0323 .6899 -.1466 .7059 .7028 .7041 .1371 130 TRP 130 -.3875 -1.0414 999.9900 999.9900 .9378 -.1637 .7063 .7037 .7048 .1838 131 ASN 131 -1.1452 -1.4522 999.9900 999.9900 .7518 -.6152 .7069 .7039 .7051 -.0870 132 PHE 132 1.1962 -4.3038 999.9900 999.9900 .7573 -.7834 .7058 .7027 .7040 -.1884 133 GLU 133 .6116 -1.1891 999.9900 -1.0323 .6899 -.2300 .7062 .7035 .7047 .0817 134 GLU 134 1.0761 -.7564 999.9900 -1.0323 .6899 -.0057 .7064 .7036 .7047 .2312 135 TRP 135 .5979 -.8273 999.9900 999.9900 .8342 .2016 .7061 .7024 .7040 .4027 136 LYS 136 .7090 -.2178 999.9900 .3240 .7460 .3771 .7068 .7033 .7047 .4708 137 ARG 137 .6323 -.8157 999.9900 1.0005 .8581 .5352 .7064 .7022 .7040 .5835 138 LEU 138 -.2213 -1.6805 999.9900 999.9900 .8331 -.3562 .7064 .7024 .7041 .0680 139 HIS 139 .4792 -.9211 999.9900 999.9900 .6686 .0755 .7061 .7038 .7048 .3273 140 LYS 140 .2805 -.1697 999.9900 -.4035 .8827 .0373 .7070 .7027 .7045 .2280 141 LYS 141 -.1232 -2.4344 999.9900 -.0770 .8827 -.3658 .7068 .7022 .7041 -.0600 142 LYS 142 .9451 -.9951 999.9900 -.0397 .7460 .1233 .7068 .7036 .7049 .2896 143 PHE 143 .0766 -.7766 999.9900 999.9900 .7573 .0191 .7063 .7030 .7044 .2933 144 ILE 144 .4667 -.0177 999.9900 999.9900 .6034 .3508 .7066 .7064 .7065 .4931 145 GLU 145 .0908 -1.1891 999.9900 -1.0323 .6899 -.3602 .7066 .7031 .7045 -.0052 146 THR 146 .1421 999.9900 -.8810 999.9900 .4476 -.0971 .7066 .7059 .7062 .2242 147 PHE 147 .7405 -3.6820 999.9900 999.9900 .7573 -.7280 .7060 .7026 .7040 -.1551 148 LYS 148 1.0429 -.0337 999.9900 .1140 .8827 .4240 .7063 .7025 .7041 .5041 149 LYS 149 .6780 -1.4228 999.9900 .4778 .7460 .1914 .7059 .7031 .7043 .3380 150 ILE 150 .5785 .8237 999.9900 999.9900 1.0081 .8035 .7069 .7066 .7067 .7648 151 MET 151 .8434 -2.0676 999.9900 .9587 .5203 .0637 .7069 .7028 .7045 .2774 152 GLU 152 .6116 -1.4588 999.9900 1.7325 .6899 .3938 .7064 .7035 .7047 .4975 153 CYS 153 1.4696 999.9900 .1296 999.9900 .9108 .8367 .7068 .7032 .7047 .7840 154 LYS 154 .4938 -.4721 999.9900 .6506 .8827 .4411 .7071 .7022 .7042 .5164 155 LYS 155 -.0075 -1.6955 999.9900 .9312 .8827 .2084 .7059 .7024 .7039 .3501 156 LYS 156 -2.1024 -.6131 999.9900 .3240 .8827 -.2369 .7061 .6569 .6774 .0255 157 PRO 157 -1.4133 999.9900 999.9900 999.9900 .4496 -.4818 .7067 .6076 .6489 .0877 158 GLN 158 -2.2003 -.1406 999.9900 1.3059 .5113 -.1309 .7057 .7032 .7042 .1475 159 GLY 159 -1.3851 999.9900 999.9900 999.9900 .8277 -.2787 .7067 .7043 .7054 .2134 160 GLN 160 -3.1236 -2.6982 999.9900 1.3059 .5113 -1.0012 .7054 .7035 .7043 -.4326 161 GLY 161 -3.4864 999.9900 999.9900 999.9900 .8277 -1.3294 .7067 .7053 .7059 -.3117 162 ASN 162 -.9968 -3.3254 999.9900 999.9900 .8079 -1.1714 .7060 .7032 .7044 -.4210 163 ASP 163 -.7969 -2.4630 999.9900 999.9900 .8104 -.8165 .7060 .7044 .7050 -.2078 164 ASP 164 -2.8635 -1.7105 999.9900 999.9900 .8104 -1.2545 .7066 .7042 .7052 -.4706 165 ILE 165 -.2252 -1.1393 999.9900 999.9900 .4912 -.2911 .7068 .7053 .7059 .1078 166 SER 166 -2.4175 999.9900 -.7153 999.9900 .6705 -.8208 .7062 .7021 .7038 -.2108 167 HIS 167 -.6280 -3.1083 999.9900 999.9900 .6686 -1.0226 .7063 .7032 .7045 -.3316 168 VAL 168 -.3548 999.9900 -.2457 999.9900 .7810 .0602 .7069 .7060 .7064 .3187 169 LEU 169 -2.3066 -.5159 999.9900 999.9900 .9565 -.6220 .7067 .7026 .7043 -.0914 170 ARG 170 -2.2658 -2.3766 999.9900 .1593 .8581 -.6931 .7063 .7035 .7047 -.2937 171 GLU 171 -1.2088 -2.1111 999.9900 1.1588 .6899 -.3678 .7061 .7033 .7044 -.0103 172 ASP 172 -.7969 -2.0928 999.9900 999.9900 .8104 -.6931 .7065 .7045 .7053 -.1337 173 GLN 173 999.9900 -.1259 999.9900 1.3059 999.9900 .5900 .7062 .7014 .7034 .6469 Means: -.6852 -1.4119 -.2928 .3081 .7323 -.2517 .7063 .6980 .7015 .1095 2.00 analyzed_3