1 GLY 1 999.9900 999.9900 999.9900 999.9900 .7883 .7883 .7069 .7062 .7065 .7338 2 HIS 2 -3.0884 -1.3248 999.9900 999.9900 .6686 -1.2482 .7054 .7038 .7045 -.4671 3 HIS 3 -3.0884 -3.1083 999.9900 999.9900 .6686 -1.8427 .7064 .7032 .7045 -.8237 4 HIS 4 -2.5191 -1.0384 999.9900 999.9900 .6686 -.9630 .7060 .7023 .7038 -.2961 5 HIS 5 -.2681 -3.1083 999.9900 999.9900 .6686 -.9026 .7063 .7035 .7046 -.2596 6 HIS 6 -1.9498 -3.1083 999.9900 999.9900 .6686 -1.4632 .7056 .7035 .7044 -.5961 7 HIS 7 -1.9498 -1.7284 999.9900 999.9900 .6686 -1.0032 .7049 .7028 .7037 -.3204 8 LEU 8 -2.1729 -2.4128 999.9900 999.9900 .9565 -1.2098 .7065 .7034 .7047 -.4439 9 GLU 9 -1.3743 -1.1358 999.9900 -1.0323 .6899 -.7131 .7061 .7031 .7044 -.2405 10 CYS 10 -1.1459 999.9900 .1296 999.9900 .4013 -.2050 .7069 .7037 .7050 .1591 11 SER 11 -2.9368 999.9900 -.0289 999.9900 .8922 -.6912 .7067 .7023 .7041 -.1329 12 SER 12 -1.4109 999.9900 -.7153 999.9900 .6705 -.4853 .7068 .7023 .7042 -.0093 13 ASP 13 -.5406 -2.1980 999.9900 999.9900 .7118 -.6756 .7068 .7041 .7052 -.1232 14 SER 14 -3.7598 999.9900 -.7153 999.9900 .6705 -1.2682 .7060 .7022 .7038 -.4793 15 LEU 15 -2.4740 -2.5464 999.9900 999.9900 .8331 -1.3957 .7065 .7038 .7049 -.5554 16 GLN 16 -2.6620 -2.6982 999.9900 1.3059 .5113 -.8857 .7057 .7032 .7042 -.3557 17 LEU 17 -.4371 .5047 999.9900 999.9900 .8331 .3002 .7064 .7019 .7038 .4618 18 HIS 18 -.5497 -2.4183 999.9900 999.9900 .6686 -.7665 .7057 .7041 .7048 -.1779 19 ASN 19 -.5865 -.6268 999.9900 999.9900 .8079 -.1351 .7069 .7030 .7046 .2009 20 VAL 20 .3116 999.9900 -.5532 999.9900 .7810 .1798 .7067 .7065 .7066 .3905 21 PHE 21 -.2560 .3192 999.9900 999.9900 .7573 .2735 .7059 .7010 .7031 .4455 22 VAL 22 -.9687 999.9900 -1.0788 999.9900 .8778 -.3899 .7068 .7059 .7063 .0486 23 TYR 23 -1.0804 -.9448 999.9900 999.9900 .5630 -.4874 .7058 .7021 .7037 -.0109 24 GLY 24 -3.4864 999.9900 999.9900 999.9900 .8277 -1.3294 .7064 .7052 .7057 -.3118 25 SER 25 .5661 999.9900 -.7153 999.9900 .6705 .1737 .7068 .7019 .7039 .3860 26 PHE 26 -3.6149 .0765 999.9900 999.9900 .7573 -.9270 .7052 .7025 .7036 -.2747 27 GLN 27 1.0381 -2.6982 999.9900 1.3059 .5113 .0393 .7066 .7038 .7050 .2613 28 ASP 28 -.4515 -.5326 999.9900 999.9900 .8104 -.0579 .7069 .6563 .6774 .2379 29 PRO 29 -.1156 999.9900 999.9900 999.9900 .4496 .1670 .7064 .6166 .6540 .4143 30 ASP 30 1.0149 .7430 999.9900 999.9900 .8104 .8561 .7068 .7036 .7050 .7958 31 VAL 31 .3707 999.9900 .3968 999.9900 .7810 .5162 .7062 .7059 .7060 .5921 32 ILE 32 .7069 -.3653 999.9900 999.9900 .6034 .3150 .7064 .7063 .7064 .4715 33 ASN 33 .9642 -2.0766 999.9900 999.9900 .7518 -.1202 .7055 .7030 .7040 .2096 34 VAL 34 -.2954 999.9900 -.0276 999.9900 .7810 .1527 .7064 .7059 .7061 .3741 35 MET 35 .5476 -2.5481 999.9900 .9587 .5203 -.1304 .7064 .7032 .7045 .1480 36 LEU 36 -3.7702 -3.3760 999.9900 999.9900 .8331 -2.1043 .7063 .7019 .7037 -.9810 37 ASP 37 -3.3417 -1.8420 999.9900 999.9900 .7118 -1.4906 .7063 .7035 .7047 -.6124 38 ARG 38 -2.5097 1.0858 999.9900 .6901 .6728 .1258 .7064 .7023 .7040 .2911 39 THR 39 -.3556 999.9900 -.8810 999.9900 .4476 -.2630 .7068 .6586 .6787 .1153 40 PRO 40 .4197 999.9900 999.9900 999.9900 .4496 .4347 .7067 .6101 .6504 .5466 41 GLU 41 -.7635 -1.5476 999.9900 .3501 .6899 -.3178 .7063 .7029 .7043 .0230 42 ILE 42 .0813 -1.9342 999.9900 999.9900 1.0081 -.2816 .7064 .7056 .7059 .1134 43 VAL 43 .0764 999.9900 -1.0788 999.9900 .8778 -.0415 .7067 .7056 .7060 .2576 44 SER 44 -.5457 999.9900 .3727 999.9900 .7781 .2017 .7068 .7035 .7049 .4031 45 ALA 45 -.5509 999.9900 999.9900 999.9900 .7458 .0974 .7066 .7046 .7055 .4015 46 THR 46 .5084 999.9900 .8779 999.9900 .4476 .6113 .7053 .7064 .7059 .6491 47 LEU 47 -2.0123 -.7461 999.9900 999.9900 .8331 -.6418 .7064 .6603 .6795 -.1117 48 PRO 48 .4197 999.9900 999.9900 999.9900 .4496 .4347 .7056 .6134 .6518 .5471 49 GLY 49 1.0314 999.9900 999.9900 999.9900 .8277 .9295 .7069 .7062 .7065 .8180 50 PHE 50 -.7849 -.1548 999.9900 999.9900 .7573 -.0608 .7063 .7027 .7042 .2453 51 GLN 51 -.5881 -1.7668 999.9900 1.3059 .5113 -.1344 .7070 .7036 .7050 .1455 52 ARG 52 -.2265 -2.8571 999.9900 .9503 .8581 -.0650 .7064 .7038 .7049 .1550 53 PHE 53 -.0017 -1.8165 999.9900 999.9900 .8629 -.3184 .7068 .7027 .7044 .0908 54 ARG 54 -.9440 -2.3766 999.9900 .1593 .8581 -.4288 .7054 .7030 .7040 -.1051 55 LEU 55 -3.7702 -2.9612 999.9900 999.9900 .8331 -1.9661 .7067 .7020 .7039 -.8979 56 LYS 56 -3.5196 .6283 999.9900 -.0397 .7460 -.4450 .7068 .7037 .7050 -.1163 57 GLY 57 -3.4864 999.9900 999.9900 999.9900 .8277 -1.3294 .7068 .7053 .7060 -.3116 58 ARG 58 -.5614 -2.3766 999.9900 .1593 .8581 -.3522 .7053 .7031 .7040 -.0504 59 LEU 59 -1.3650 -.0082 999.9900 999.9900 .9565 -.1389 .7062 .7032 .7044 .1985 60 TYR 60 -.3370 -4.1972 999.9900 999.9900 .8158 -1.2395 .7068 .6488 .6730 -.4726 61 PRO 61 -2.7614 999.9900 999.9900 999.9900 .4496 -1.1559 .7056 .6092 .6494 -.2492 62 CYS 62 -.4826 999.9900 .1296 999.9900 .9108 .1859 .7064 .7037 .7048 .3936 63 ILE 63 -.6670 -.0177 999.9900 999.9900 1.0081 .1078 .7063 .7059 .7061 .3471 64 VAL 64 -.3288 999.9900 .1416 999.9900 .7810 .1980 .7070 .6567 .6777 .3915 65 PRO 65 .0120 999.9900 999.9900 999.9900 .6931 .3525 .7069 .6107 .6508 .5057 66 SER 66 .0184 999.9900 -.0289 999.9900 .6705 .2200 .7060 .7020 .7036 .4136 67 GLU 67 .8733 1.2631 999.9900 -1.0323 .6899 .4485 .7057 .7035 .7044 .5338 68 LYS 68 -3.5196 -1.4228 999.9900 -.4035 .7460 -1.0007 .7061 .7028 .7042 -.5135 69 GLY 69 -.3903 999.9900 999.9900 999.9900 .8277 .2187 .7067 .7039 .7052 .4620 70 GLU 70 -.5648 -2.8418 999.9900 -1.0323 .6899 -.9373 .7065 .7036 .7048 -.3898 71 VAL 71 .3372 999.9900 .2799 999.9900 .7810 .4660 .7064 .7060 .7062 .5621 72 HIS 72 -.2681 -1.5062 999.9900 999.9900 .6686 -.3686 .7032 .7028 .7030 .0601 73 GLY 73 -2.9723 999.9900 999.9900 999.9900 .7883 -1.0920 .7067 .7060 .7063 -.1928 74 LYS 74 -.2978 -1.5918 999.9900 .3240 .8827 -.0718 .7067 .7021 .7040 .1500 75 VAL 75 .3372 999.9900 -1.0788 999.9900 .7810 .0132 .7062 .7060 .7061 .2903 76 LEU 76 -1.0430 -1.5832 999.9900 999.9900 .8331 -.5977 .7059 .7030 .7042 -.0768 77 MET 77 -.5247 -.7184 999.9900 .9587 .5203 .0590 .7059 .7032 .7043 .2742 78 GLY 78 .1123 999.9900 999.9900 999.9900 .7883 .4503 .7063 .7061 .7062 .5782 79 VAL 79 -.4842 999.9900 .5873 999.9900 .7810 .2947 .7068 .7044 .7054 .4591 80 THR 80 -.2569 999.9900 -.2947 999.9900 .7246 .0576 .7066 .7058 .7061 .3171 81 SER 81 .0086 999.9900 -.0289 999.9900 .6705 .2168 .7055 .7030 .7041 .4118 82 ASP 82 .6354 -2.8653 999.9900 999.9900 .7118 -.5060 .7061 .7043 .7050 -.0215 83 GLU 83 1.0761 -1.6501 999.9900 -1.0323 .6899 -.2291 .7061 .7025 .7040 .0820 84 LEU 84 .8182 -2.5464 999.9900 999.9900 .9565 -.2572 .7066 .7029 .7044 .1276 85 GLU 85 .6833 -2.8418 999.9900 -1.0323 .6899 -.6253 .7059 .7034 .7045 -.1819 86 ASN 86 1.3908 -1.2512 999.9900 999.9900 .7518 .2972 .7064 .7034 .7046 .4603 87 LEU 87 .9913 .6031 999.9900 999.9900 .8331 .8092 .7056 .7027 .7039 .7672 88 ASP 88 .8349 -.1954 999.9900 999.9900 .8104 .4833 .7068 .7041 .7053 .5722 89 ALA 89 -.1584 999.9900 999.9900 999.9900 .7458 .2937 .7065 .7051 .7057 .4997 90 VAL 90 -.1888 999.9900 .5873 999.9900 .7810 .3932 .7069 .7057 .7062 .5184 91 GLU 91 -.1289 -.2810 999.9900 -1.0323 .6899 -.1881 .7060 .7030 .7043 .1094 92 GLY 92 -.3460 999.9900 999.9900 999.9900 .8277 .2408 .7065 .7051 .7057 .4733 93 ASN 93 .7786 -2.7010 999.9900 999.9900 .7518 -.3902 .7061 .7024 .7039 .0476 94 GLU 94 -2.8104 -2.3808 999.9900 -1.0323 .3568 -1.4667 .7066 .7030 .7045 -.7429 95 TYR 95 .0777 .3565 999.9900 999.9900 .5630 .3324 .7063 .7035 .7047 .4814 96 GLU 96 -.3533 .5296 999.9900 -1.0323 .6899 -.0415 .7064 .7033 .7046 .2073 97 ARG 97 -.8053 .4564 999.9900 .1593 .8581 .1656 .7062 .7040 .7049 .3197 98 VAL 98 -.8595 999.9900 -1.0788 999.9900 .7810 -.3857 .7065 .7046 .7054 .0508 99 THR 99 .2184 999.9900 -.8810 999.9900 .4476 -.0717 .7066 .7062 .7064 .2395 100 VAL 100 -.7132 999.9900 .4980 999.9900 .7810 .1886 .7051 .7061 .7057 .3954 101 GLY 101 -1.2645 999.9900 999.9900 999.9900 .7883 -.2381 .7067 .7049 .7057 .2338 102 ILE 102 -1.4952 -2.2551 999.9900 999.9900 1.0081 -.9140 .7069 .7061 .7065 -.2658 103 VAL 103 .1158 999.9900 -.2457 999.9900 .7810 .2170 .7069 .7058 .7062 .4128 104 ARG 104 -.5733 -.0300 999.9900 .1593 .8581 .1147 .7058 .7024 .7038 .2831 105 GLU 105 -.2702 1.2631 999.9900 -1.0323 .6899 .1626 .7062 .7029 .7043 .3433 106 ASP 106 .3270 -3.7306 999.9900 999.9900 .8104 -.8644 .7061 .7039 .7048 -.2366 107 ASN 107 -.2917 -1.0869 999.9900 999.9900 .6279 -.2502 .7066 .7032 .7046 .1318 108 SER 108 -2.4175 999.9900 -.7153 999.9900 .6705 -.8208 .7063 .7028 .7043 -.2107 109 GLU 109 -.6811 .5701 999.9900 -1.0323 .6899 -.1133 .7065 .7030 .7044 .1594 110 LYS 110 -.2075 -1.0793 999.9900 .2495 .8827 .0190 .7065 .7032 .7046 .2150 111 MET 111 -.4857 -1.1990 999.9900 1.7963 .5203 .1580 .7068 .7034 .7048 .3404 112 ALA 112 -1.2183 999.9900 999.9900 999.9900 .7458 -.2362 .7063 .7049 .7055 .2347 113 VAL 113 -.3909 999.9900 -1.0788 999.9900 .8960 -.1912 .7067 .7053 .7059 .1677 114 LYS 114 -.4232 -.7918 999.9900 -.4035 .7460 -.2552 .7067 .7032 .7047 .0191 115 THR 115 .1631 999.9900 -.8810 999.9900 .4476 -.0901 .7061 .7065 .7063 .2285 116 TYR 116 .0500 .2551 999.9900 999.9900 .8158 .3737 .7066 .7042 .7052 .5064 117 MET 117 -.9371 -2.5481 999.9900 .9587 .5203 -.5016 .7069 .7028 .7045 -.0994 118 TRP 118 -.4879 -2.6463 999.9900 999.9900 .9378 -.7321 .7068 .7033 .7048 -.1573 119 ILE 119 1.0115 -1.5793 999.9900 999.9900 .6034 .0119 .7065 .7061 .7062 .2896 120 ASN 120 1.3908 -.7732 999.9900 999.9900 .8079 .4752 .7063 .7013 .7034 .5666 121 LYS 121 -1.8854 -.2178 999.9900 -.4035 .8827 -.4055 .7067 .7030 .7045 -.0883 122 ALA 122 -3.4646 999.9900 999.9900 999.9900 .7458 -1.3594 .7069 .7055 .7061 -.3266 123 ASP 123 -.6028 -2.6388 999.9900 999.9900 .8104 -.8104 .7069 .6548 .6765 -.2139 124 PRO 124 -.5342 999.9900 999.9900 999.9900 .4496 -.0423 .7068 .6212 .6569 .3109 125 ASP 125 .9343 .6610 999.9900 999.9900 .8104 .8019 .7067 .7040 .7051 .7633 126 MET 126 -.4857 -2.0676 999.9900 .9587 .5203 -.2686 .7067 .7030 .7045 .0559 127 PHE 127 -1.1424 -4.3038 999.9900 999.9900 .7573 -1.5630 .7054 .7027 .7038 -.6562 128 GLY 128 -3.4864 999.9900 999.9900 999.9900 .8277 -1.3294 .7065 .7057 .7061 -.3116 129 GLU 129 -.7537 -.1645 999.9900 .3501 .6899 .0304 .7067 .7032 .7047 .2553 130 TRP 130 -.6038 -1.9067 999.9900 999.9900 .9378 -.5242 .7067 .7037 .7049 -.0325 131 ASN 131 -1.0675 -2.7010 999.9900 999.9900 .7518 -1.0055 .7062 .7028 .7042 -.3215 132 PHE 132 .4032 -2.5581 999.9900 999.9900 .8629 -.4307 .7058 .7026 .7039 .0233 133 GLU 133 .8604 -2.8418 999.9900 1.1588 .6899 -.0332 .7056 .7028 .7039 .2126 134 GLU 134 .8733 -.2138 999.9900 .3501 .6899 .4249 .7059 .7029 .7042 .5180 135 TRP 135 1.2612 -1.6686 999.9900 999.9900 .8342 .1423 .7065 .7029 .7044 .3673 136 LYS 136 .7090 -1.9682 999.9900 -.0397 .7460 -.1185 .7063 .7030 .7044 .1167 137 ARG 137 1.0056 .1363 999.9900 .1593 .8581 .4637 .7066 .7028 .7044 .5326 138 LEU 138 -.2213 -1.5262 999.9900 999.9900 .8331 -.3048 .7063 .7029 .7043 .0990 139 HIS 139 -.4783 -2.4183 999.9900 999.9900 .6686 -.7427 .7063 .7027 .7042 -.1638 140 LYS 140 .6780 -1.0359 999.9900 -.4035 .8827 -.0565 .7067 .7022 .7040 .1609 141 LYS 141 -.1232 -2.1617 999.9900 -.0397 .8827 -.2963 .7064 .7032 .7045 -.0103 142 LYS 142 .9451 -.6131 999.9900 .1731 .7460 .2848 .7068 .7027 .7044 .4048 143 PHE 143 -.0639 -.6612 999.9900 999.9900 .7573 .0107 .7049 .7030 .7038 .2880 144 ILE 144 .0556 -.0177 999.9900 999.9900 .6034 .2137 .7066 .7064 .7065 .4108 145 GLU 145 -.1187 -2.8418 999.9900 .3501 .3568 -.5634 .7068 .7023 .7042 -.1408 146 THR 146 -.3004 999.9900 .8779 999.9900 .4476 .3417 .7065 .7066 .7066 .4877 147 PHE 147 .7405 -4.3038 999.9900 999.9900 .7573 -.9353 .7060 .7027 .7041 -.2795 148 LYS 148 1.0429 -.7918 999.9900 .3546 .8827 .3686 .7071 .7019 .7040 .4646 149 LYS 149 .6780 -2.1617 999.9900 .3546 .8827 .0217 .7063 .7023 .7040 .2167 150 ILE 150 .5785 .8237 999.9900 999.9900 1.0081 .8035 .7070 .7066 .7068 .7648 151 MET 151 .6473 -.9517 999.9900 .9587 .5203 .2937 .7068 .7024 .7042 .4306 152 GLU 152 .6116 -2.8418 999.9900 -1.0323 .6899 -.6432 .7064 .7027 .7042 -.1939 153 CYS 153 .8160 999.9900 .1296 999.9900 .9108 .6188 .7058 .7033 .7043 .6531 154 LYS 154 -.2512 -.6595 999.9900 1.0898 .8827 .4303 .7066 .7030 .7045 .5088 155 LYS 155 -3.0472 1.1188 999.9900 -.4035 .8827 -.3706 .7066 .7019 .7038 -.0635 156 LYS 156 -3.0472 -1.8181 999.9900 .1140 .8827 -.7509 .7069 .6551 .6767 -.3418 157 PRO 157 -3.0630 999.9900 999.9900 999.9900 .4496 -1.3067 .7063 .6157 .6534 -.3229 158 GLN 158 -1.9302 -.1406 999.9900 1.3059 .5113 -.0634 .7055 .7033 .7043 .1925 159 GLY 159 -1.1293 999.9900 999.9900 999.9900 .8277 -.1508 .7069 .7040 .7053 .2773 160 GLN 160 -2.0516 -1.9601 999.9900 2.7911 .5113 -.1773 .7063 .7041 .7050 .1168 161 GLY 161 -2.9723 999.9900 999.9900 999.9900 .8277 -1.0723 .7063 .7057 .7059 -.1832 162 ASN 162 -2.5793 -2.0766 999.9900 999.9900 .8079 -1.2827 .7053 .7035 .7042 -.4879 163 ASP 163 -2.2314 -2.3194 999.9900 999.9900 .8104 -1.2468 .7063 .7035 .7047 -.4661 164 ASP 164 -2.2314 -2.4630 999.9900 999.9900 .8104 -1.2947 .7067 .7038 .7050 -.4947 165 ILE 165 -3.3732 -1.0280 999.9900 999.9900 .6034 -1.2659 .7066 .7061 .7063 -.4770 166 SER 166 -.8292 999.9900 -.7153 999.9900 .6705 -.2913 .7067 .7025 .7042 .1070 167 HIS 167 -1.2838 -2.0147 999.9900 999.9900 .6686 -.8766 .7054 .7033 .7042 -.2442 168 VAL 168 -.3161 999.9900 -1.0788 999.9900 .7810 -.2046 .7058 .7048 .7052 .1594 169 LEU 169 -2.3066 -1.9410 999.9900 999.9900 .9565 -1.0970 .7052 .7022 .7035 -.3767 170 ARG 170 -2.9267 -2.8571 999.9900 1.6084 .8581 -.3418 .7067 .7022 .7041 -.0429 171 GLU 171 -.9729 -1.6501 999.9900 -1.0323 .6899 -.7414 .7058 .7031 .7043 -.2594 172 ASP 172 -.5058 -1.6521 999.9900 999.9900 .8104 -.4492 .7064 .7042 .7051 .0126 173 GLN 173 999.9900 -1.7668 999.9900 1.3059 999.9900 -.2305 .7071 .7010 .7036 .2368 Means: -.7246 -1.4293 -.2694 .2029 .7357 -.2786 .7063 .6980 .7015 .0927 2.00 analyzed_18