1 GLY 1 999.9900 999.9900 999.9900 999.9900 .7883 .7883 .7062 .7059 .7061 .7335 2 HIS 2 -.2950 -3.1083 999.9900 999.9900 .6686 -.9116 .7057 .7035 .7044 -.2651 3 HIS 3 -1.1973 -3.1083 999.9900 999.9900 .6686 -1.2123 .7060 .7035 .7046 -.4455 4 HIS 4 -.0795 -2.4183 999.9900 999.9900 .6686 -.6097 .7064 .7036 .7048 -.0838 5 HIS 5 -1.7665 .0128 999.9900 999.9900 .6686 -.3617 .7060 .7030 .7043 .0648 6 HIS 6 -3.0884 -2.0147 999.9900 999.9900 .6686 -1.4782 .7062 .7031 .7044 -.6050 7 HIS 7 -.1009 -.0314 999.9900 999.9900 .6686 .1788 .7058 .7042 .7049 .3893 8 LEU 8 -1.7422 -2.5464 999.9900 999.9900 .8331 -1.1518 .7054 .7034 .7042 -.4093 9 GLU 9 -3.2255 -.1765 999.9900 .3501 .3568 -.6738 .7065 .7029 .7044 -.2143 10 CYS 10 -2.4999 999.9900 .1296 999.9900 .4013 -.6563 .7060 .7028 .7042 -.1120 11 SER 11 .1304 999.9900 -.7153 999.9900 .8922 .1024 .7062 .7029 .7042 .3433 12 SER 12 .5661 999.9900 -.7153 999.9900 .6705 .1737 .7059 .7025 .7039 .3859 13 ASP 13 -1.8260 -1.1954 999.9900 999.9900 .7118 -.7699 .7066 .7038 .7050 -.1798 14 SER 14 -2.7213 999.9900 -.7153 999.9900 .6705 -.9220 .7060 .7037 .7047 -.2713 15 LEU 15 -.7230 -2.4128 999.9900 999.9900 .8331 -.7676 .7063 .7029 .7043 -.1787 16 GLN 16 -.6030 -.4594 999.9900 1.3059 .5113 .1887 .7061 .7044 .7052 .3609 17 LEU 17 -.6961 -1.9410 999.9900 999.9900 .8331 -.6013 .7065 .7022 .7040 -.0791 18 HIS 18 -.6701 -1.3248 999.9900 999.9900 .6686 -.4421 .7055 .7030 .7041 .0165 19 ASN 19 -1.1452 -2.0766 999.9900 999.9900 .8079 -.8046 .7063 .7029 .7043 -.2009 20 VAL 20 .0429 999.9900 .8055 999.9900 .7810 .5432 .7069 .7046 .7055 .6082 21 PHE 21 -.0400 .3192 999.9900 999.9900 .7573 .3455 .7062 .7026 .7041 .4891 22 VAL 22 -3.2710 999.9900 -.2457 999.9900 .7810 -.9119 .7060 .7065 .7063 -.2646 23 TYR 23 -3.6999 -.9448 999.9900 999.9900 .5630 -1.3606 .7056 .7018 .7034 -.5349 24 GLY 24 -1.9441 999.9900 999.9900 999.9900 .8897 -.5272 .7060 .7055 .7057 .0893 25 SER 25 .5661 999.9900 -.7153 999.9900 .6705 .1737 .7069 .7018 .7039 .3860 26 PHE 26 -2.5364 -.5590 999.9900 999.9900 .7573 -.7793 .7062 .7023 .7039 -.1859 27 GLN 27 .7370 -1.3011 999.9900 1.3059 .5113 .3133 .7069 .7035 .7049 .4439 28 ASP 28 -.3017 -.4675 999.9900 999.9900 .8104 .0137 .7066 .6576 .6780 .2811 29 PRO 29 -.1156 999.9900 999.9900 999.9900 .4496 .1670 .7059 .6146 .6527 .4136 30 ASP 30 1.0149 -1.8420 999.9900 999.9900 .8104 -.0056 .7068 .7035 .7049 .2787 31 VAL 31 .3707 999.9900 -1.0788 999.9900 .7810 .0243 .7068 .7064 .7065 .2972 32 ILE 32 .7958 -.3653 999.9900 999.9900 .6034 .3446 .7062 .7065 .7064 .4893 33 ASN 33 1.1117 -.8278 999.9900 999.9900 .7518 .3452 .7063 .7034 .7046 .4891 34 VAL 34 -.2954 999.9900 .8662 999.9900 .7810 .4506 .7068 .7056 .7061 .5528 35 MET 35 .5476 -2.5481 999.9900 .9587 .5203 -.1304 .7057 .7027 .7039 .1478 36 LEU 36 -3.7702 -2.9612 999.9900 999.9900 .8331 -1.9661 .7064 .7031 .7045 -.8977 37 ASP 37 -3.3417 -2.1980 999.9900 999.9900 .8104 -1.5764 .7069 .7042 .7053 -.6636 38 ARG 38 -.8053 -.8157 999.9900 .6901 .6728 .0864 .7061 .7014 .7033 .2628 39 THR 39 -.3556 999.9900 .2916 999.9900 .4476 .1279 .7060 .6611 .6798 .3501 40 PRO 40 .4197 999.9900 999.9900 999.9900 .4496 .4347 .7064 .6131 .6520 .5472 41 GLU 41 -.7635 -1.9198 999.9900 .3501 .6899 -.4108 .7066 .7027 .7043 -.0390 42 ILE 42 -.4035 -2.2551 999.9900 999.9900 1.0081 -.5502 .7068 .7064 .7066 -.0474 43 VAL 43 .0764 999.9900 -1.0788 999.9900 .8778 -.0415 .7061 .7059 .7060 .2575 44 SER 44 -.7578 999.9900 .6576 999.9900 .6705 .1901 .7057 .7026 .7039 .3957 45 ALA 45 -.3857 999.9900 999.9900 999.9900 .8416 .2280 .7068 .7052 .7059 .4670 46 THR 46 .4548 999.9900 1.6096 999.9900 .4476 .8373 .7069 .7062 .7065 .7850 47 LEU 47 -2.0123 .3419 999.9900 999.9900 .8331 -.2791 .7068 .6541 .6761 .1047 48 PRO 48 .4197 999.9900 999.9900 999.9900 .4496 .4347 .7068 .6216 .6571 .5494 49 GLY 49 1.0314 999.9900 999.9900 999.9900 .8277 .9295 .7067 .7051 .7058 .8177 50 PHE 50 -.0803 .1608 999.9900 999.9900 .7573 .2793 .7064 .7030 .7044 .4494 51 GLN 51 -.3431 -2.6982 999.9900 1.3059 .5113 -.3060 .7069 .7035 .7049 .0310 52 ARG 52 -.4945 -1.5080 999.9900 .1593 .8581 -.1651 .7067 .7030 .7046 .0834 53 PHE 53 -.2355 -1.8165 999.9900 999.9900 .8629 -.3964 .7066 .7034 .7047 .0442 54 ARG 54 -.1685 .0043 999.9900 .7862 .8581 .4533 .7043 .7028 .7034 .5248 55 LEU 55 -1.1383 -1.9980 999.9900 999.9900 .8331 -.7677 .7061 .7020 .7037 -.1790 56 LYS 56 -3.5196 -1.8181 999.9900 .1731 .7460 -.8491 .7042 .7018 .7028 -.4057 57 GLY 57 -3.4864 999.9900 999.9900 999.9900 .8277 -1.3294 .7069 .7055 .7061 -.3116 58 ARG 58 -2.0927 -2.8571 999.9900 .1593 .8581 -.7546 .7065 .7029 .7044 -.3377 59 LEU 59 -.8682 -.0082 999.9900 999.9900 .9565 .0267 .7063 .7033 .7045 .2979 60 TYR 60 -.3370 -4.1972 999.9900 999.9900 .5630 -1.3238 .7068 .6507 .6741 -.5227 61 PRO 61 -2.8996 999.9900 999.9900 999.9900 .4496 -1.2250 .7062 .6067 .6481 -.2843 62 CYS 62 -2.1588 999.9900 .1296 999.9900 .9108 -.3728 .7062 .7036 .7047 .0583 63 ILE 63 -.1535 -.2003 999.9900 999.9900 1.0081 .2181 .7067 .7062 .7064 .4134 64 VAL 64 -.3288 999.9900 -1.0788 999.9900 .7810 -.2088 .7063 .6565 .6772 .1472 65 PRO 65 .0120 999.9900 999.9900 999.9900 .6931 .3525 .7062 .6157 .6534 .5067 66 SER 66 .0184 999.9900 -.7153 999.9900 .6705 -.0088 .7070 .7030 .7047 .2767 67 GLU 67 .8604 -1.3104 999.9900 -1.0323 .6899 -.1981 .7068 .7022 .7041 .1028 68 LYS 68 -3.5196 -1.5020 999.9900 -.4035 .7460 -1.0165 .7058 .7033 .7044 -.5248 69 GLY 69 -1.3026 999.9900 999.9900 999.9900 .8277 -.2374 .7057 .7054 .7055 .2340 70 GLU 70 -.4325 -.6748 999.9900 .3501 .6899 -.0168 .7066 .7024 .7041 .2236 71 VAL 71 .5332 999.9900 .4980 999.9900 .7810 .6041 .7069 .7059 .7063 .6450 72 HIS 72 -.5132 .2086 999.9900 999.9900 .6686 .1213 .7051 .7034 .7041 .3545 73 GLY 73 -2.4582 999.9900 999.9900 999.9900 .7883 -.8350 .7064 .7052 .7057 -.0646 74 LYS 74 -.3223 .1621 999.9900 -.4035 .8827 -.0169 .7070 .7030 .7047 .1893 75 VAL 75 .3372 999.9900 -.2457 999.9900 .7810 .2908 .7069 .7063 .7066 .4571 76 LEU 76 -.7094 -1.3209 999.9900 999.9900 .8331 -.3991 .7065 .7024 .7041 .0423 77 MET 77 -.9371 -1.3058 999.9900 .9587 .5203 -.1910 .7054 .7032 .7041 .1074 78 GLY 78 1.0529 999.9900 999.9900 999.9900 .7883 .9206 .7069 .7059 .7063 .8135 79 VAL 79 -.6396 999.9900 -1.0788 999.9900 .7810 -.3124 .7062 .7046 .7053 .0947 80 THR 80 -.1761 999.9900 .0483 999.9900 .7246 .1989 .7065 .7065 .7065 .4019 81 SER 81 .7360 999.9900 -.7153 999.9900 .6705 .2304 .7063 .7027 .7042 .4200 82 ASP 82 .8349 -3.1847 999.9900 999.9900 .8104 -.5131 .7063 .7038 .7048 -.0259 83 GLU 83 .0765 1.2230 999.9900 .3501 .6899 .5849 .7064 .7028 .7043 .6248 84 LEU 84 .9913 .1432 999.9900 999.9900 .9565 .6970 .7055 .7029 .7040 .6999 85 GLU 85 .8733 -1.1891 999.9900 -1.0323 .6899 -.1646 .7062 .7025 .7041 .1251 86 ASN 86 .9310 -3.3254 999.9900 999.9900 .7518 -.5475 .7052 .7027 .7037 -.0469 87 LEU 87 .8442 .6031 999.9900 999.9900 .8331 .7601 .7063 .7034 .7046 .7380 88 ASP 88 .9343 -.7683 999.9900 999.9900 .8104 .3255 .7070 .7036 .7050 .4774 89 ALA 89 -.5981 999.9900 999.9900 999.9900 .7458 .0739 .7066 .7052 .7058 .3899 90 VAL 90 .9834 999.9900 -1.0788 999.9900 .7810 .2286 .7068 .7060 .7064 .4197 91 GLU 91 .0765 -2.1111 999.9900 .3501 .3568 -.3319 .7064 .7038 .7049 .0138 92 GLY 92 -.3460 999.9900 999.9900 999.9900 .8277 .2408 .7069 .7047 .7057 .4733 93 ASN 93 .1528 -1.3461 999.9900 999.9900 .7518 -.1472 .7061 .7034 .7045 .1936 94 GLU 94 -2.8104 -1.4588 999.9900 1.1588 .3568 -.6884 .7063 .7025 .7041 -.2241 95 TYR 95 -.0390 .3565 999.9900 999.9900 .5630 .2935 .7068 .7035 .7048 .4581 96 GLU 96 -.5863 .0891 999.9900 1.1588 .3568 .2546 .7063 .7025 .7041 .4045 97 ARG 97 -.8053 -2.0954 999.9900 .1593 .8581 -.3448 .7065 .7033 .7047 -.0449 98 VAL 98 -.0582 999.9900 -1.0788 999.9900 .7810 -.1186 .7059 .7052 .7055 .2110 99 THR 99 .0466 999.9900 -.8810 999.9900 .4476 -.1289 .7063 .7065 .7064 .2052 100 VAL 100 -.7132 999.9900 -.0276 999.9900 .7810 .0134 .7055 .7062 .7059 .2904 101 GLY 101 -.9159 999.9900 999.9900 999.9900 .7883 -.0638 .7058 .7048 .7052 .3207 102 ILE 102 -.6347 -2.2551 999.9900 999.9900 1.0081 -.6272 .7058 .7063 .7061 -.0939 103 VAL 103 .3758 999.9900 .3968 999.9900 .7810 .5179 .7066 .7062 .7064 .5933 104 ARG 104 -1.4842 -1.1946 999.9900 .1593 .8581 -.3004 .7068 .7025 .7043 -.0132 105 GLU 105 -.7734 .0644 999.9900 -1.0323 .6899 -.2629 .7068 .7037 .7050 .0598 106 ASP 106 -1.0430 -1.7105 999.9900 999.9900 .8104 -.6477 .7059 .7040 .7048 -.1066 107 ASN 107 -.8167 -2.3357 999.9900 999.9900 .6279 -.8415 .7055 .7032 .7042 -.2232 108 SER 108 -3.7598 999.9900 -.7153 999.9900 .6705 -1.2682 .7068 .7034 .7048 -.4789 109 GLU 109 -.3533 -.7564 999.9900 -1.0323 .6899 -.3630 .7062 .7019 .7037 -.0073 110 LYS 110 -.2683 -2.9005 999.9900 .1140 .8827 -.4116 .7068 .7025 .7043 -.0927 111 MET 111 -.4857 -2.5481 999.9900 .9587 .5203 -.3887 .7065 .7034 .7047 -.0242 112 ALA 112 -.9131 999.9900 999.9900 999.9900 .7458 -.0837 .7068 .7051 .7058 .3111 113 VAL 113 -1.4748 999.9900 -1.0788 999.9900 .7810 -.5909 .7066 .7052 .7058 -.0722 114 LYS 114 -.4232 -.9203 999.9900 .3546 .7460 .0224 .7066 .7025 .7042 .2173 115 THR 115 -.0676 999.9900 -.8810 999.9900 .7246 -.0747 .7063 .7062 .7062 .2377 116 TYR 116 -.4486 .5297 999.9900 999.9900 .8158 .2990 .7065 .7037 .7049 .4615 117 MET 117 -.9371 -1.5870 999.9900 .9587 .5203 -.2613 .7059 .7030 .7042 .0606 118 TRP 118 -.4879 -1.9067 999.9900 999.9900 .9378 -.4856 .7058 .7032 .7043 -.0096 119 ILE 119 .4667 -1.5793 999.9900 999.9900 .6034 -.1697 .7061 .7065 .7063 .1807 120 ASN 120 -1.5023 -.5009 999.9900 999.9900 .7518 -.4171 .7066 .7028 .7044 .0316 121 LYS 121 -3.5196 -1.1755 999.9900 -.4035 .8827 -.9239 .7069 .7024 .7043 -.4586 122 ALA 122 -3.4646 999.9900 999.9900 999.9900 .7458 -1.3594 .7063 .7054 .7058 -.3268 123 ASP 123 -.5899 -2.3194 999.9900 999.9900 .8104 -.6996 .7069 .6551 .6767 -.1474 124 PRO 124 -.5342 999.9900 999.9900 999.9900 .9143 .1900 .7067 .6135 .6523 .4251 125 ASP 125 -1.1493 .1998 999.9900 999.9900 .8104 -.0464 .7062 .7042 .7051 .2543 126 MET 126 -1.1708 -2.5481 999.9900 .9587 .5203 -.5600 .7065 .7026 .7042 -.1385 127 PHE 127 -3.6149 -4.3038 999.9900 999.9900 .7573 -2.3871 .7060 .7031 .7043 -1.1505 128 GLY 128 -.3460 999.9900 999.9900 999.9900 .8277 .2408 .7070 .7047 .7057 .4733 129 GLU 129 -.7537 -2.8418 999.9900 -1.0323 .6899 -.9845 .7063 .7027 .7042 -.4215 130 TRP 130 -1.1250 -3.3859 999.9900 999.9900 .9378 -1.1910 .7059 .7025 .7039 -.4329 131 ASN 131 -1.0675 -2.7010 999.9900 999.9900 .7518 -1.0055 .7063 .7024 .7040 -.3216 132 PHE 132 1.0502 -4.3038 999.9900 999.9900 .8629 -.7969 .7059 .7021 .7037 -.1965 133 GLU 133 .6116 -.0067 999.9900 -1.0323 .6899 .0656 .7053 .7023 .7035 .2783 134 GLU 134 .8604 -.9977 999.9900 -1.0323 .6899 -.1200 .7051 .7032 .7040 .1548 135 TRP 135 .5979 -1.6686 999.9900 999.9900 .8342 -.0788 .7067 .7037 .7049 .2348 136 LYS 136 .7090 -2.4344 999.9900 .2495 .7460 -.0961 .7066 .7029 .7045 .1327 137 ARG 137 1.0056 .1455 999.9900 .1593 .8581 .4656 .7065 .7032 .7046 .5339 138 LEU 138 -.2213 -1.6462 999.9900 999.9900 .8331 -.3448 .7066 .7033 .7047 .0751 139 HIS 139 .0910 -1.1713 999.9900 999.9900 .6686 -.1372 .7065 .7030 .7045 .1996 140 LYS 140 -.1232 -.1697 999.9900 -.4035 .8827 -.0434 .7064 .7023 .7040 .1702 141 LYS 141 -.1232 -.7918 999.9900 -.4035 .8827 -.1679 .7067 .7024 .7042 .0814 142 LYS 142 .9451 -1.0793 999.9900 -.4035 .7460 -.0390 .7054 .7028 .7039 .1733 143 PHE 143 .0766 -4.3038 999.9900 999.9900 .7573 -1.1567 .7058 .7033 .7043 -.4122 144 ILE 144 .0556 -.2165 999.9900 999.9900 .6034 .1475 .7068 .7064 .7065 .3711 145 GLU 145 .0908 -1.5476 999.9900 -1.0323 .6899 -.4498 .7056 .7016 .7032 -.0653 146 THR 146 .1421 999.9900 -.8810 999.9900 .4476 -.0971 .7065 .7066 .7066 .2244 147 PHE 147 .7405 -4.3038 999.9900 999.9900 .7573 -.9353 .7065 .7023 .7041 -.2794 148 LYS 148 1.0429 -2.1617 999.9900 -.0397 .8827 -.0631 .7057 .7030 .7041 .1562 149 LYS 149 .6780 -1.5020 999.9900 .3240 .8827 .1413 .7066 .7033 .7047 .3024 150 ILE 150 .4667 .8778 999.9900 999.9900 1.0081 .7842 .7068 .7052 .7058 .7529 151 MET 151 .8846 -.0636 999.9900 .9587 .5203 .5750 .7070 .7030 .7046 .6183 152 GLU 152 .6116 -1.2470 999.9900 .3501 .6899 .1012 .7055 .7028 .7039 .3022 153 CYS 153 1.0802 999.9900 .1296 999.9900 .9108 .7069 .7067 .7030 .7045 .7061 154 LYS 154 .9451 -.6840 999.9900 .1140 .8827 .2744 .7067 .7037 .7050 .3975 155 LYS 155 -3.5196 .4083 999.9900 .1140 .8827 -.4001 .7064 .7028 .7043 -.0845 156 LYS 156 -3.5196 -1.3520 999.9900 -.0770 .8827 -.8286 .7069 .6529 .6754 -.3976 157 PRO 157 -3.0630 999.9900 999.9900 999.9900 .4496 -1.3067 .7064 .6080 .6490 -.3247 158 GLN 158 -3.1236 -.4358 999.9900 1.3059 .5113 -.4356 .7058 .7033 .7043 -.0555 159 GLY 159 -.0934 999.9900 999.9900 999.9900 .8277 .3671 .7067 .7041 .7053 .5363 160 GLN 160 -1.9302 -1.0871 999.9900 1.3059 .5113 -.3000 .7059 .7027 .7041 .0348 161 GLY 161 -.7885 999.9900 999.9900 999.9900 .8277 .0196 .7064 .7052 .7057 .3627 162 ASN 162 -1.0675 -2.3357 999.9900 999.9900 .7518 -.8838 .7068 .7036 .7050 -.2482 163 ASP 163 -2.2314 -.2599 999.9900 999.9900 .8104 -.5603 .7065 .7035 .7048 -.0542 164 ASP 164 -1.9993 -.0652 999.9900 999.9900 .8104 -.4180 .7064 .7039 .7050 .0312 165 ILE 165 -3.3732 -1.8577 999.9900 999.9900 .6034 -1.5425 .7068 .7062 .7065 -.6429 166 SER 166 -2.0349 999.9900 -.7153 999.9900 .6705 -.6932 .7066 .7027 .7043 -.1341 167 HIS 167 825.6309 -1.7284 999.9900 999.9900 .6686 274.8571 .7065 .7035 .7047 165.1962 168 VAL 168 -.9785 999.9900 -1.0788 999.9900 .7810 -.4254 .7063 .7061 .7062 .0272 169 LEU 169 -3.7702 -3.3760 999.9900 999.9900 .9565 -2.0632 .7061 .7026 .7041 -.9562 170 ARG 170 -1.9585 -2.3766 999.9900 .1593 .8581 -.6317 .7065 .7026 .7042 -.2499 171 GLU 171 -1.8465 -1.6501 999.9900 -1.0323 .6899 -.9598 .7065 .7036 .7048 -.4048 172 ASP 172 -1.9072 -1.8420 999.9900 999.9900 .8104 -.9796 .7062 .7031 .7044 -.3059 173 GLN 173 999.9900 -1.7668 999.9900 1.3059 999.9900 -.2305 .7069 .7011 .7036 .2368 Means: 4.1140 -1.4066 -.3622 .1519 .7335 1.1699 .7063 .6979 .7014 .9929 2.00 analyzed_8