1 GLY 1 999.9900 999.9900 999.9900 999.9900 .7883 .7883 .7067 .7064 .7066 .7338 2 HIS 2 -1.7665 -3.1083 999.9900 999.9900 .6686 -1.4021 .7057 .7033 .7043 -.5595 3 HIS 3 -2.1861 -3.1083 999.9900 999.9900 .6686 -1.5419 .7060 .7036 .7046 -.6432 4 HIS 4 -3.0884 -2.4183 999.9900 999.9900 .6686 -1.6127 .7051 .7037 .7043 -.6859 5 HIS 5 -.4125 -1.0384 999.9900 999.9900 .6686 -.2608 .7060 .7034 .7045 .1254 6 HIS 6 -.4447 -3.1083 999.9900 999.9900 .6686 -.9615 .7058 .7031 .7042 -.2951 7 HIS 7 -.1922 -.4813 999.9900 999.9900 .6686 -.0016 .7056 .7028 .7039 .2807 8 LEU 8 -.3571 -3.3760 999.9900 999.9900 .9565 -.9255 .7060 .7034 .7045 -.2734 9 GLU 9 -.7635 -.8834 999.9900 -1.0323 .6899 -.4973 .7061 .7034 .7045 -.0966 10 CYS 10 -3.0830 999.9900 1.5962 999.9900 1.0610 -.1420 .7070 .7038 .7051 .1970 11 SER 11 -1.2119 999.9900 -.7153 999.9900 .8922 -.3450 .7062 .7020 .7038 .0746 12 SER 12 .3042 999.9900 -.7153 999.9900 .7781 .1223 .7065 .7028 .7044 .3553 13 ASP 13 -3.3417 -2.4630 999.9900 999.9900 .7118 -1.6976 .7061 .7042 .7050 -.7365 14 SER 14 -3.2405 999.9900 .3727 999.9900 .6705 -.7324 .7063 .7015 .7035 -.1579 15 LEU 15 -1.8089 -2.4128 999.9900 999.9900 .9565 -1.0884 .7064 .7025 .7041 -.3713 16 GLN 16 -.9535 -1.3908 999.9900 1.3059 .5113 -.1318 .7063 .7034 .7046 .1471 17 LEU 17 -.4371 -1.9410 999.9900 999.9900 .8331 -.5150 .7063 .7023 .7040 -.0273 18 HIS 18 -.6701 -1.3248 999.9900 999.9900 .6686 -.4421 .7055 .7041 .7047 .0167 19 ASN 19 -.7163 -3.3254 999.9900 999.9900 .7518 -1.0966 .7065 .7034 .7047 -.3760 20 VAL 20 -.0463 999.9900 -.0276 999.9900 .7810 .2357 .7063 .7050 .7056 .4237 21 PHE 21 -.2560 .1483 999.9900 999.9900 .7573 .2166 .7061 .7029 .7042 .4117 22 VAL 22 -1.4030 999.9900 -1.0788 999.9900 .7810 -.5669 .7066 .7055 .7060 -.0577 23 TYR 23 -1.2852 -1.4327 999.9900 999.9900 .5630 -.7183 .7054 .7023 .7036 -.1495 24 GLY 24 -3.4864 999.9900 999.9900 999.9900 .8897 -1.2983 .7067 .7053 .7060 -.2961 25 SER 25 .5661 999.9900 -.7153 999.9900 .6705 .1737 .7065 .7023 .7040 .3860 26 PHE 26 -3.0756 .2821 999.9900 999.9900 .7573 -.6787 .7065 .7031 .7045 -.1253 27 GLN 27 .3572 -.5630 999.9900 1.3059 .5113 .4028 .7068 .7037 .7050 .5036 28 ASP 28 -.3017 -.4675 999.9900 999.9900 .8104 .0137 .7067 .6543 .6761 .2804 29 PRO 29 -.1156 999.9900 999.9900 999.9900 .9143 .3993 .7057 .6183 .6547 .5307 30 ASP 30 1.0149 -1.9171 999.9900 999.9900 .8104 -.0306 .7057 .7038 .7046 .2635 31 VAL 31 .3707 999.9900 -1.0788 999.9900 .8960 .0626 .7062 .7053 .7057 .3199 32 ILE 32 .7069 -.3653 999.9900 999.9900 .6034 .3150 .7061 .7058 .7059 .4714 33 ASN 33 1.1117 -2.7010 999.9900 999.9900 .7518 -.2792 .7061 .7029 .7043 .1143 34 VAL 34 -.2954 999.9900 .3968 999.9900 .8960 .3325 .7066 .7057 .7061 .4819 35 MET 35 .5476 -2.5481 999.9900 .9587 .5203 -.1304 .7064 .7032 .7046 .1480 36 LEU 36 -3.7702 -2.9612 999.9900 999.9900 .8331 -1.9661 .7062 .7028 .7042 -.8978 37 ASP 37 -3.3417 -2.0001 999.9900 999.9900 .8104 -1.5105 .7069 .7042 .7053 -.6241 38 ARG 38 -.8053 -1.0788 999.9900 .1593 .6728 -.1785 .7067 .7025 .7042 .0738 39 THR 39 -.2827 999.9900 .0483 999.9900 .4476 .0710 .7069 .6626 .6811 .3165 40 PRO 40 .4197 999.9900 999.9900 999.9900 .4496 .4347 .7068 .6188 .6555 .5487 41 GLU 41 -.6811 -1.1358 999.9900 -1.0323 .6899 -.5398 .7067 .7039 .7050 -.1248 42 ILE 42 -.2252 -2.2551 999.9900 999.9900 1.0081 -.4907 .7064 .7062 .7063 -.0119 43 VAL 43 .0764 999.9900 -1.0788 999.9900 .8778 -.0415 .7066 .7058 .7062 .2576 44 SER 44 -.5457 999.9900 .8786 999.9900 .6705 .3345 .7059 .7023 .7038 .4823 45 ALA 45 -.5509 999.9900 999.9900 999.9900 .7458 .0974 .7064 .7051 .7056 .4016 46 THR 46 .5084 999.9900 .2916 999.9900 .4476 .4159 .7062 .7059 .7060 .5319 47 LEU 47 -2.5767 .3419 999.9900 999.9900 .8331 -.4672 .7058 .6539 .6755 -.0084 48 PRO 48 .0120 999.9900 999.9900 999.9900 .4496 .2308 .7054 .6138 .6519 .4452 49 GLY 49 .1123 999.9900 999.9900 999.9900 .8277 .4700 .7066 .7056 .7060 .5880 50 PHE 50 -.8715 -.1548 999.9900 999.9900 .8629 -.0544 .7067 .7037 .7050 .2494 51 GLN 51 -.3034 .4599 999.9900 1.3059 .5113 .4934 .7066 .7041 .7051 .5641 52 ARG 52 -.3136 -1.8960 999.9900 .1593 .6728 -.2436 .7062 .7026 .7041 .0272 53 PHE 53 .1032 -1.5308 999.9900 999.9900 .7573 -.2235 .7054 .7027 .7038 .1475 54 ARG 54 -.1624 -2.3766 999.9900 .1593 .8581 -.2724 .7066 .7026 .7043 .0067 55 LEU 55 -3.7702 -2.9612 999.9900 999.9900 .8331 -1.9661 .7068 .7023 .7042 -.8978 56 LYS 56 -1.6740 -2.9005 999.9900 -.4035 .7460 -.9271 .7064 .7030 .7044 -.4609 57 GLY 57 -3.4864 999.9900 999.9900 999.9900 .8277 -1.3294 .7067 .7054 .7060 -.3117 58 ARG 58 -2.5097 -2.8571 999.9900 .6901 .8581 -.6257 .7057 .7030 .7041 -.2457 59 LEU 59 -1.5047 -.0082 999.9900 999.9900 .9565 -.1854 .7066 .7033 .7047 .1707 60 TYR 60 -.6610 -4.1972 999.9900 999.9900 .5630 -1.4317 .7060 .6487 .6726 -.5881 61 PRO 61 -2.8996 999.9900 999.9900 999.9900 .4496 -1.2250 .7066 .6106 .6506 -.2832 62 CYS 62 -2.1588 999.9900 .1296 999.9900 .9108 -.3728 .7058 .7034 .7044 .0582 63 ILE 63 .2866 -.2003 999.9900 999.9900 1.0081 .3648 .7069 .7062 .7065 .5015 64 VAL 64 -.0145 999.9900 -.5532 999.9900 .7810 .0711 .7064 .6541 .6759 .3148 65 PRO 65 .3744 999.9900 999.9900 999.9900 .6931 .5337 .7062 .6170 .6542 .5977 66 SER 66 .2241 999.9900 -.0289 999.9900 .6705 .2886 .7064 .7023 .7040 .4549 67 GLU 67 1.0761 .8793 999.9900 -1.0323 .6899 .4032 .7066 .7027 .7044 .5037 68 LYS 68 -3.5196 -1.5020 999.9900 .1731 .7460 -.7859 .7068 .7026 .7043 -.3600 69 GLY 69 -.7142 999.9900 999.9900 999.9900 .8277 .0567 .7066 .7041 .7052 .3810 70 GLU 70 -.4325 -.7564 999.9900 -1.0323 .6899 -.3828 .7063 .7030 .7043 -.0204 71 VAL 71 .4077 999.9900 .6672 999.9900 .7810 .6186 .7064 .7060 .7062 .6537 72 HIS 72 -.7615 -1.5062 999.9900 999.9900 .6686 -.5330 .7035 .7035 .7035 -.0384 73 GLY 73 -2.4582 999.9900 999.9900 999.9900 .7883 -.8350 .7062 .7055 .7058 -.0646 74 LYS 74 -.3223 .3679 999.9900 -.4035 .8827 .0242 .7065 .7025 .7042 .2186 75 VAL 75 .3372 999.9900 -1.0788 999.9900 .7810 .0132 .7058 .7058 .7058 .2902 76 LEU 76 -1.0430 -1.6805 999.9900 999.9900 .8331 -.6301 .7063 .7035 .7047 -.0961 77 MET 77 -.9371 -1.0247 999.9900 .9587 .5203 -.1207 .7063 .7040 .7049 .1546 78 GLY 78 .6263 999.9900 999.9900 999.9900 .7883 .7073 .7066 .7055 .7060 .7067 79 VAL 79 -.6207 999.9900 -.5532 999.9900 .7810 -.1309 .7062 .7061 .7061 .2039 80 THR 80 -.1761 999.9900 -.8810 999.9900 .7246 -.1109 .7060 .7064 .7062 .2160 81 SER 81 .8349 999.9900 .3727 999.9900 .6705 .6260 .7058 .7027 .7040 .6573 82 ASP 82 .6354 .2908 999.9900 999.9900 .7118 .5460 .7050 .7042 .7045 .6094 83 GLU 83 .6116 -1.9198 999.9900 -1.0323 .6899 -.4126 .7047 .7030 .7037 -.0405 84 LEU 84 .8182 .1432 999.9900 999.9900 .9565 .6393 .7064 .7032 .7045 .6655 85 GLU 85 .8733 -2.8418 999.9900 1.1588 .6899 -.0300 .7064 .7035 .7047 .2150 86 ASN 86 .9310 -3.3254 999.9900 999.9900 .7518 -.5475 .7063 .7030 .7044 -.0466 87 LEU 87 .6296 .9108 999.9900 999.9900 .8331 .7912 .7065 .7022 .7040 .7564 88 ASP 88 .6201 -.7683 999.9900 999.9900 .8104 .2207 .7068 .7043 .7053 .4147 89 ALA 89 .3637 999.9900 999.9900 999.9900 .7458 .5548 .7068 .7046 .7056 .6302 90 VAL 90 .2188 999.9900 .2799 999.9900 .7810 .4266 .7067 .7065 .7066 .5386 91 GLU 91 .3258 -1.3804 999.9900 -1.0323 .6899 -.3493 .7049 .7033 .7040 .0019 92 GLY 92 -.3460 999.9900 999.9900 999.9900 .8277 .2408 .7064 .7060 .7062 .4735 93 ASN 93 .1528 -1.8756 999.9900 999.9900 .7518 -.3236 .7047 .7032 .7038 .0874 94 GLU 94 -2.8104 .8793 999.9900 -1.0323 .3568 -.6517 .7065 .7026 .7042 -.1996 95 TYR 95 -.2656 .3565 999.9900 999.9900 .5630 .2180 .7066 .7034 .7047 .4128 96 GLU 96 -.3633 .0891 999.9900 .3501 .3568 .1082 .7066 .7033 .7047 .3071 97 ARG 97 -.8053 .4266 999.9900 .1593 .8581 .1596 .7065 .7013 .7034 .3151 98 VAL 98 -.0582 999.9900 -1.0788 999.9900 .7810 -.1186 .7070 .7058 .7063 .2114 99 THR 99 .0466 999.9900 -.8810 999.9900 .9813 .0490 .7069 .7064 .7066 .3120 100 VAL 100 -.7132 999.9900 -1.0788 999.9900 .7810 -.3370 .7053 .7056 .7055 .0800 101 GLY 101 -.9159 999.9900 999.9900 999.9900 .7883 -.0638 .7058 .7042 .7049 .3206 102 ILE 102 -1.0140 -2.4201 999.9900 999.9900 1.0081 -.8086 .7067 .7059 .7063 -.2027 103 VAL 103 .4158 999.9900 -.2457 999.9900 .7810 .3171 .7066 .7061 .7063 .4728 104 ARG 104 -1.6758 -.6537 999.9900 .1593 .8581 -.2305 .7064 .7030 .7044 .0367 105 GLU 105 .0468 1.0525 999.9900 -1.0323 .6899 .1892 .7066 .7036 .7048 .3612 106 ASP 106 .9921 -2.8653 999.9900 999.9900 .7118 -.3871 .7058 .7040 .7048 .0497 107 ASN 107 -3.4329 -3.3254 999.9900 999.9900 .6279 -2.0435 .7061 .7025 .7040 -.9444 108 SER 108 -3.7598 999.9900 -.7153 999.9900 .6705 -1.2682 .7068 .7025 .7043 -.4791 109 GLU 109 -2.5676 -.7564 999.9900 -1.0323 .6899 -.9166 .7055 .7024 .7037 -.3764 110 LYS 110 -.2075 -1.0793 999.9900 .7184 .8827 .2065 .7066 .7027 .7043 .3489 111 MET 111 -.8637 -1.1990 999.9900 .9587 .5203 -.1459 .7066 .7036 .7048 .1378 112 ALA 112 -.8393 999.9900 999.9900 999.9900 .7458 -.0467 .7064 .7047 .7054 .3294 113 VAL 113 -.7132 999.9900 -.0276 999.9900 .8960 .0518 .7066 .7053 .7059 .3135 114 LYS 114 -.4232 -.5490 999.9900 -.4035 .7460 -.2066 .7066 .7030 .7045 .0538 115 THR 115 -.0676 999.9900 -.8810 999.9900 .4476 -.1670 .7066 .7063 .7064 .1823 116 TYR 116 -.2794 -.6021 999.9900 999.9900 .8158 -.0219 .7067 .7036 .7049 .2689 117 MET 117 -.5247 -2.5481 999.9900 .9587 .5203 -.3985 .7068 .7034 .7048 -.0306 118 TRP 118 -.4879 -1.4740 999.9900 999.9900 .9378 -.3414 .7067 .7040 .7051 .0773 119 ILE 119 1.0115 -1.7901 999.9900 999.9900 .6034 -.0584 .7068 .7064 .7065 .2476 120 ASN 120 -.9637 .1235 999.9900 999.9900 .8079 -.0108 .7059 .7021 .7037 .2751 121 LYS 121 -2.5748 -2.4344 999.9900 -.4035 .8827 -.9867 .7069 .7032 .7048 -.5033 122 ALA 122 -3.4646 999.9900 999.9900 999.9900 .7458 -1.3594 .7069 .7054 .7060 -.3266 123 ASP 123 -.7969 -2.8653 999.9900 999.9900 .8104 -.9506 .7066 .6547 .6763 -.2981 124 PRO 124 -.1497 999.9900 999.9900 999.9900 .4496 .1500 .7058 .6184 .6548 .4060 125 ASP 125 -3.3417 -.4801 999.9900 999.9900 .8104 -1.0038 .7065 .7037 .7048 -.3202 126 MET 126 -1.5488 -2.5481 999.9900 .9587 .5203 -.6545 .7068 .7039 .7051 -.2012 127 PHE 127 -1.5081 -4.3038 999.9900 999.9900 .7573 -1.6849 .7062 .7022 .7038 -.7292 128 GLY 128 -.4622 999.9900 999.9900 999.9900 .8277 .1827 .7066 .7043 .7053 .4441 129 GLU 129 -.7537 -.3402 999.9900 -1.0323 .6899 -.3591 .7050 .7034 .7041 -.0047 130 TRP 130 -.2197 -1.1671 999.9900 999.9900 .9378 -.1497 .7063 .7033 .7045 .1921 131 ASN 131 -.3482 -1.8756 999.9900 999.9900 .7518 -.4906 .7068 .7031 .7047 -.0124 132 PHE 132 .4032 -4.3038 999.9900 999.9900 .7573 -1.0478 .7067 .7039 .7050 -.3466 133 GLU 133 .6116 -2.3808 999.9900 .3501 .6899 -.1823 .7048 .7036 .7041 .1132 134 GLU 134 .8604 .6046 999.9900 .3501 .6899 .6262 .7064 .7032 .7045 .6524 135 TRP 135 .6390 -1.6686 999.9900 999.9900 .9378 -.0306 .7061 .7035 .7046 .2636 136 LYS 136 .7090 -.6131 999.9900 .7677 .7460 .4754 .7067 .7027 .7043 .5409 137 ARG 137 1.0056 -2.0954 999.9900 .5548 .8581 .1756 .7067 .7027 .7043 .3268 138 LEU 138 .2140 -1.0593 999.9900 999.9900 .8331 -.0041 .7062 .7029 .7043 .2794 139 HIS 139 .2028 -2.4183 999.9900 999.9900 .6686 -.5156 .7065 .7024 .7041 -.0276 140 LYS 140 .8536 -1.2879 999.9900 .4411 .8827 .2661 .7069 .7028 .7045 .3915 141 LYS 141 -.1232 -1.6955 999.9900 -.0770 .8827 -.2180 .7066 .7033 .7047 .0457 142 LYS 142 .9451 .7020 999.9900 -.4035 .7460 .3172 .7064 .7032 .7045 .4280 143 PHE 143 .0766 -4.3038 999.9900 999.9900 .7573 -1.1567 .7056 .7037 .7045 -.4121 144 ILE 144 .4667 -.2165 999.9900 999.9900 .6034 .2845 .7063 .7066 .7065 .4533 145 GLU 145 .0908 .4864 999.9900 -1.0323 .6899 .0587 .7064 .7030 .7044 .2740 146 THR 146 .1421 999.9900 -.8810 999.9900 .4476 -.0971 .7066 .7061 .7063 .2243 147 PHE 147 .7405 -3.0602 999.9900 999.9900 .7573 -.5208 .7060 .7016 .7034 -.0310 148 LYS 148 1.0429 -.0243 999.9900 -.0770 .8827 .3495 .7069 .7028 .7045 .4510 149 LYS 149 .6780 -.3256 999.9900 -.4035 .8827 .0856 .7061 .7031 .7043 .2624 150 ILE 150 .2963 .8237 999.9900 999.9900 1.0081 .7094 .7067 .7066 .7067 .7083 151 MET 151 .1537 -1.1990 999.9900 .9587 .5203 .1084 .7066 .7039 .7050 .3074 152 GLU 152 .6116 -2.3808 999.9900 -1.0323 .6899 -.5279 .7052 .7026 .7037 -.1173 153 CYS 153 .8160 999.9900 .1296 999.9900 .9108 .6188 .7065 .7031 .7045 .6532 154 LYS 154 .0419 -.5490 999.9900 -.0397 .8827 .0592 .7061 .7036 .7046 .2437 155 LYS 155 -3.5196 -2.1617 999.9900 .2868 .8827 -.8450 .7067 .7026 .7043 -.4023 156 LYS 156 -.2799 -1.3520 999.9900 .4996 .8827 .0500 .7069 .6546 .6764 .2302 157 PRO 157 -2.2417 999.9900 999.9900 999.9900 .4496 -.8960 .7065 .6099 .6502 -.1189 158 GLN 158 -2.6620 -2.6982 999.9900 1.3059 .5113 -.8857 .7063 .7040 .7050 -.3554 159 GLY 159 -.2180 999.9900 999.9900 999.9900 .8277 .3048 .7068 .7054 .7060 .5055 160 GLN 160 -3.1236 -2.6982 999.9900 1.3059 .5113 -1.0012 .7062 .7037 .7047 -.4325 161 GLY 161 -1.5840 999.9900 999.9900 999.9900 .8277 -.3782 .7065 .7059 .7062 .1640 162 ASN 162 -.7402 -3.3254 999.9900 999.9900 .7518 -1.1046 .7061 .7026 .7040 -.3810 163 ASP 163 -1.9993 -1.1062 999.9900 999.9900 .8104 -.7650 .7067 .7042 .7053 -.1768 164 ASP 164 -2.2314 -2.4630 999.9900 999.9900 .8104 -1.2947 .7065 .7040 .7051 -.4947 165 ILE 165 -2.2875 -1.2776 999.9900 999.9900 .4912 -1.0246 .7071 .7057 .7063 -.3322 166 SER 166 .2130 999.9900 -.7153 999.9900 .6705 .0561 .7061 .7028 .7042 .3154 167 HIS 167 -3.0884 -1.5062 999.9900 999.9900 .6686 -1.3087 .7061 .7029 .7042 -.5034 168 VAL 168 .0764 999.9900 .2799 999.9900 .8960 .4175 .7066 .7059 .7062 .5330 169 LEU 169 -1.7747 -2.7185 999.9900 999.9900 .9565 -1.1789 .7070 .7025 .7044 -.4255 170 ARG 170 -1.2223 -1.2607 999.9900 .1593 .8581 -.2612 .7060 .7024 .7039 .0146 171 GLU 171 -1.8465 1.0525 999.9900 .3501 .6899 .0615 .7069 .7030 .7046 .2760 172 ASP 172 -.9954 -1.6521 999.9900 999.9900 .7118 -.6452 .7065 .7037 .7049 -.1051 173 GLN 173 999.9900 -1.7668 999.9900 1.3059 999.9900 -.2305 .7068 .7015 .7038 .2368 Means: -.6858 -1.4350 -.2899 .1160 .7435 -.2784 .7063 .6981 .7015 .0928 2.00 analyzed_5