1 MET 1 999.9900 .8105 999.9900 .9587 .7725 .8472 .1597 .6111 .4059 .6625 2 GLY 2 -.6152 999.9900 999.9900 999.9900 .3466 -.1343 -.9145 .5883 -.0796 -.1487 3 HIS 3 -.8643 -.0777 999.9900 999.9900 -.6493 -.5304 -.2042 .5536 .2378 -.2484 4 HIS 4 -.6701 -.4127 999.9900 999.9900 -1.6368 -.9065 .1289 .2421 .1949 -.4697 5 HIS 5 -1.9498 .4588 999.9900 999.9900 .6686 -.2741 -.1561 -.2918 -.2353 -.2541 6 HIS 6 -2.5191 -.1263 999.9900 999.9900 -1.0138 -1.2197 -.7876 .3601 -.1181 -.8173 7 HIS 7 -.0187 -.5551 999.9900 999.9900 .4328 -.0470 -1.2568 .2716 -.3652 -.2252 8 HIS 8 -.4447 -.1263 999.9900 999.9900 -.3908 -.3206 -.0960 .6421 .3346 -.0831 9 LEU 9 -.1625 -1.8410 999.9900 999.9900 -.9806 -.9947 -.9660 .4004 -.1689 -.7099 10 GLU 10 -1.1314 .8332 999.9900 1.7325 .0339 .3671 -.0736 .3001 .1444 .2824 11 MET 11 -1.5488 .5321 999.9900 .9587 .5203 .1156 .2667 .6362 .4823 .2275 12 ALA 12 -1.8806 999.9900 999.9900 999.9900 .4617 -.7094 -.5225 .6506 .1618 -.3227 13 SER 13 .0184 999.9900 -.7153 999.9900 .3088 -.1294 .1568 .6331 .4346 .0803 14 GLU 14 -2.3953 .7809 999.9900 -1.0323 -1.0906 -.9343 .4740 .1575 .2894 -.5176 15 GLU 15 -.7537 -.5578 999.9900 -1.0323 -.7952 -.7848 .3400 .5604 .4686 -.3731 16 GLY 16 .9290 999.9900 999.9900 999.9900 -.1350 .3970 -.0098 .5748 .3150 .3397 17 GLN 17 -.2132 -.4838 999.9900 1.3059 .6605 .3173 -2.2418 -.6738 -1.3271 -.2744 18 VAL 18 .0815 999.9900 -1.0788 999.9900 .6734 -.1080 -.3502 -.0550 -.1780 -.1458 19 ILE 19 -.2252 .6227 999.9900 999.9900 .3195 .2390 .0966 .3707 .2565 .2369 20 ALA 20 -.7791 999.9900 999.9900 999.9900 -.1129 -.4460 .3293 .6834 .5359 .0302 21 CYS 21 .0411 999.9900 .1296 999.9900 -1.0535 -.2943 -.3608 .4918 .1365 -.1504 22 HIS 22 .0380 .6809 999.9900 999.9900 -.3908 .1094 .5395 .6184 .5855 .2972 23 THR 23 -.0676 999.9900 .4804 999.9900 -1.0006 -.1960 .4220 .6095 .5314 .0887 24 VAL 24 -.2793 999.9900 -1.0788 999.9900 .6959 -.2207 .3502 .5203 .4494 .0417 25 GLU 25 .8733 -.7009 999.9900 -1.0323 .6424 -.0544 .6141 .5088 .5527 .1509 26 THR 26 .8748 999.9900 .9776 999.9900 .4826 .7783 .6502 .5525 .5932 .7075 27 TRP 27 .3500 .3450 999.9900 999.9900 .8342 .5097 .5515 .5693 .5619 .5300 28 ASN 28 1.0488 .2165 999.9900 999.9900 .3127 .5260 .6779 .6122 .6396 .5736 29 GLU 29 .7157 .8332 999.9900 -1.0323 .5390 .2639 .6409 .6098 .6228 .3844 30 GLN 30 1.2265 .4660 999.9900 1.3059 .5636 .8905 -.1614 .6162 .2922 .6695 31 LEU 31 1.1349 .8847 999.9900 999.9900 -.6894 .4434 -1.3440 .6439 -.1844 .1260 32 GLN 32 1.2265 .4956 999.9900 1.3059 .0346 .7656 .5140 .6296 .5814 .7010 33 LYS 33 1.0838 1.2989 999.9900 -.4035 .8457 .4843 .6078 .6407 .6270 .5243 34 ALA 34 .9879 999.9900 999.9900 999.9900 .4999 .7439 .6723 .6398 .6533 .7000 35 ASN 35 .2331 .3924 999.9900 999.9900 .6605 .4287 .0402 .1056 .0784 .2864 36 GLU 36 1.0761 -.3559 999.9900 -1.0323 -.6780 -.2475 .4351 .5845 .5222 .0049 37 SER 37 .1178 999.9900 .8786 999.9900 .3425 .4463 -.3671 .5704 .1798 .3084 38 LYS 38 -1.2734 .7114 999.9900 .6133 -.1497 .1030 -.3582 .2699 .0082 .0609 39 THR 39 -.6474 999.9900 .7650 999.9900 .2932 .1369 -2.1832 .5302 -.6004 -.2484 40 LEU 40 -.2022 -1.4036 999.9900 999.9900 -.2242 -.6100 -.6342 -.4299 -.5150 -.5788 41 VAL 41 .3758 999.9900 -1.0788 999.9900 .6959 -.0023 .2392 .3262 .2899 .1117 42 VAL 42 .3894 999.9900 .6672 999.9900 .2505 .4357 -.3600 .5782 .1873 .3051 43 VAL 43 .3372 999.9900 -.0276 999.9900 .2505 .1867 -.0905 .6514 .3423 .2242 44 ASP 44 -.1788 -.9083 999.9900 999.9900 .0375 -.3498 .4202 .5905 .5195 -.0078 45 PHE 45 -.2560 .8396 999.9900 999.9900 -1.2178 -.2114 -.1179 .4946 .2394 -.0515 46 THR 46 -1.0935 999.9900 -.8810 999.9900 -.3332 -.7692 .2842 .4136 .3597 -.3220 47 ALA 47 -.5338 999.9900 999.9900 999.9900 -.1879 -.3608 .3685 .3926 .3826 .0099 48 SER 48 .8760 999.9900 -.0289 999.9900 .3425 .3965 .5618 .6107 .5903 .4724 49 TRP 49 -1.3140 -.3018 999.9900 999.9900 -.1614 -.5924 .3093 .6273 .4948 -.1681 50 CYS 50 .0411 -1.0630 999.9900 .2382 1.1923 .1021 .4351 .6524 .5619 .2493 51 GLY 51 -1.1609 999.9900 999.9900 999.9900 .5429 -.3090 .1026 .1713 .1408 -.0860 52 PRO 52 .6171 999.9900 999.9900 999.9900 .7618 .6895 .4003 .5524 .4890 .5829 53 CYS 53 1.4696 -1.5342 999.9900 .2382 .2612 .1087 .5694 .5876 .5800 .2653 54 ARG 54 .6655 -.2334 999.9900 .5548 .5247 .4133 .5445 .5396 .5416 .4501 55 PHE 55 .0766 .8308 999.9900 999.9900 -.4285 .1596 .4580 .4879 .4754 .2850 56 ILE 56 -1.4952 -1.1818 999.9900 999.9900 .4912 -.7286 .2880 .6176 .4802 -.2561 57 ALA 57 .0860 999.9900 999.9900 999.9900 .3801 .2331 -.8223 -.4140 -.5841 -.1926 58 PRO 58 .6171 999.9900 999.9900 999.9900 .7281 .6726 .5246 .6232 .5821 .6233 59 PHE 59 .6090 .5902 999.9900 999.9900 .7193 .6395 .4996 .6301 .5757 .6096 60 PHE 60 .7405 .7639 999.9900 999.9900 .3981 .6342 .5925 .3989 .4796 .5788 61 ALA 61 .5364 999.9900 999.9900 999.9900 .4419 .4892 .4818 .6694 .5912 .5324 62 ASP 62 .6354 -.2599 999.9900 999.9900 -.6624 -.0956 -.2783 .3158 .0682 -.0499 63 LEU 63 .4996 .8847 999.9900 999.9900 .6258 .6700 .2206 .4499 .3543 .5361 64 ALA 64 .9879 999.9900 999.9900 999.9900 .3801 .6840 .4570 .2444 .3330 .5173 65 LYS 65 -.0075 .0632 999.9900 .9771 -1.6664 .0687 .5159 .4165 .4579 .1823 66 LYS 66 -.3743 .7299 999.9900 -.4035 -.2082 -.1319 .2129 .1226 .1602 -.0463 67 LEU 67 -.1596 -1.1684 999.9900 999.9900 -.2242 -.5174 .5032 .1133 .2758 -.1871 68 PRO 68 -5.1268 999.9900 999.9900 999.9900 -1.0436 -3.0852 .4834 .4707 .4760 -1.3041 69 ASN 69 -.9637 .2165 999.9900 999.9900 -.4633 -.4035 -.7623 .3434 -.1173 -.3259 70 VAL 70 .3116 999.9900 -1.0788 999.9900 -1.1891 -.6521 -1.0115 .4074 -.1838 -.5121 71 LEU 71 .1006 .5315 999.9900 999.9900 -.0308 .2004 -.3159 .4488 .1302 .1468 72 PHE 72 .1161 .8396 999.9900 999.9900 .5017 .4858 -.8856 .4127 -.1283 .1969 73 LEU 73 -.5178 .6031 999.9900 999.9900 .0933 .0595 .1477 .5823 .4012 .1817 74 LYS 74 -.3286 .1761 999.9900 .1731 -.3378 -.0288 -1.4232 .2793 -.4301 -.1840 75 VAL 75 .3894 999.9900 .5873 999.9900 .6734 .5500 -.4738 .5113 .1009 .3375 76 ASP 76 -.1054 -2.4630 999.9900 999.9900 -1.3622 -1.3102 -.1825 .5874 .2666 -.7052 77 THR 77 -.3004 999.9900 -.8810 999.9900 .5164 -.2217 .5490 .5259 .5356 .0820 78 ASP 78 .2706 -1.6521 999.9900 999.9900 -1.1781 -.8532 .1318 .3508 .2596 -.4154 79 GLU 79 -1.7373 .6687 999.9900 .3501 .2101 -.1271 -.2908 .4742 .1554 -.0542 80 LEU 80 -2.0617 -1.5832 999.9900 999.9900 .3346 -1.1034 -.2178 .6352 .2798 -.5786 81 LYS 81 .8536 1.1488 999.9900 .1731 .7669 .6231 .6390 .6703 .6573 .6321 82 SER 82 1.0911 999.9900 -.0289 999.9900 -.0193 .3477 .5846 .6749 .6373 .4605 83 VAL 83 .9834 999.9900 .7395 999.9900 .6959 .8063 .6030 .6366 .6226 .7317 84 ALA 84 .8001 999.9900 999.9900 999.9900 .9520 .8761 .4232 .6815 .5738 .7142 85 SER 85 .8651 999.9900 .3727 999.9900 -.4586 .2597 .5711 .6428 .6129 .3986 86 ASP 86 .2706 -.5059 999.9900 999.9900 .9215 .2287 .5310 .6651 .6092 .3764 87 TRP 87 -1.3140 1.4155 999.9900 999.9900 .4467 .1827 .5311 .5833 .5616 .3325 88 ALA 88 -3.4646 999.9900 999.9900 999.9900 .8018 -1.3314 .1192 .2420 .1908 -.5754 89 ILE 89 -2.7096 .6122 999.9900 999.9900 .7362 -.4537 .0279 .3160 .1960 -.2035 90 GLN 90 -.6665 -1.3908 999.9900 1.3059 .5636 -.0470 -.0927 .5475 .2808 .0445 91 ALA 91 -1.3571 999.9900 999.9900 999.9900 .4617 -.4477 -.7598 .5124 -.0177 -.2857 92 MET 92 -.3657 .6585 999.9900 .9587 -1.9874 -.1840 .3513 .2569 .2962 -.0213 93 PRO 93 -1.1449 999.9900 999.9900 999.9900 .4949 -.3250 -1.2051 .6765 -.1075 -.2946 94 THR 94 .4909 999.9900 .6346 999.9900 .6112 .5789 -.7008 .5903 .0523 .3252 95 PHE 95 -.2457 .8160 999.9900 999.9900 1.0159 .5288 -3.1250 .5309 -.9924 -.2016 96 MET 96 -.3206 .2906 999.9900 .9587 -.8385 .0226 -.7177 .2794 -.1360 -.0580 97 PHE 97 -.2457 .1357 999.9900 999.9900 -.7419 -.2840 -2.1353 .4095 -.6508 -.5155 98 LEU 98 -.4738 -1.9980 999.9900 999.9900 -.1229 -.8649 -2.0389 .0067 -.8456 -.9254 99 LYS 99 -.3099 .4083 999.9900 1.2708 -1.4057 .2468 -.5889 .1344 -.1670 .1114 100 GLU 100 -1.6894 .6231 999.9900 -1.0323 -.6780 -.6941 .4682 -.0010 .1945 -.3849 101 GLY 101 1.1139 999.9900 999.9900 999.9900 .7883 .9511 .6395 .6623 .6522 .8010 102 LYS 102 -.3543 .4914 999.9900 .9771 .3573 .4897 .5697 .2774 .3992 .4708 103 ILE 103 -.8951 .8778 999.9900 999.9900 .5300 .1709 .4775 .6790 .5951 .3338 104 LEU 104 -2.1150 .5402 999.9900 999.9900 -3.2047 -1.5932 -.3336 .2702 .0186 -.9686 105 ASP 105 -.6293 -.9083 999.9900 999.9900 .3772 -.3868 -2.2436 .2264 -.8027 -.6355 106 LYS 106 -1.5497 .3782 999.9900 .3240 .7872 .0528 -.0747 .6292 .3359 .1169 107 VAL 107 .4077 999.9900 -.0276 999.9900 .8778 .4193 -.3462 .5351 .1679 .2894 108 VAL 108 -.1306 999.9900 -1.0788 999.9900 -.3121 -.5071 -.2815 .1425 -.0342 -.3321 109 GLY 109 -.8286 999.9900 999.9900 999.9900 -.0631 -.4458 .3337 .5226 .4386 -.0088 110 ALA 110 -1.4499 999.9900 999.9900 999.9900 -2.5165 -1.9832 -.2010 .5309 .2259 -.9092 111 LYS 111 -.1919 1.1488 999.9900 .2495 -.4892 .1934 -.5137 .1227 -.1425 .0823 112 LYS 112 .9451 -2.9005 999.9900 .3240 -.1497 -.2914 .4079 .2746 .3301 -.1107 113 ASP 113 1.3227 -.2599 999.9900 999.9900 .6310 .5646 .6539 .6644 .6600 .6024 114 GLU 114 1.0761 .4305 999.9900 -1.0323 1.0761 .3876 .4939 .5379 .5196 .4304 115 LEU 115 .9913 .3099 999.9900 999.9900 -.0758 .4085 .1582 .5835 .4063 .3934 116 GLN 116 1.0064 .5350 999.9900 1.3059 .6133 .8651 .6024 .6645 .6386 .7879 117 SER 117 .8651 999.9900 -.0289 999.9900 .5740 .4701 .3189 .5908 .4775 .4640 118 THR 118 .7717 999.9900 .2916 999.9900 -.6102 .1511 .5020 .5970 .5574 .3104 119 ILE 119 1.0115 .6227 999.9900 999.9900 .4509 .6950 .5721 .4467 .4989 .6208 120 ALA 120 .8001 999.9900 999.9900 999.9900 .0212 .4107 .6095 .6109 .6103 .5104 121 LYS 121 .9451 .7114 999.9900 .5368 .8827 .7226 .4532 .3824 .4119 .6355 122 HIS 122 1.0849 .0552 999.9900 999.9900 .5185 .5529 .5760 .5271 .5475 .5523 123 LEU 123 -1.6261 -1.5262 999.9900 999.9900 -.3982 -1.1835 -.6853 .5812 .0535 -.7309 124 ALA 124 999.9900 999.9900 999.9900 999.9900 999.9900 .0000 .1382 .4788 .3328 .3085 Means: -.1634 .0235 -.0620 .3572 .0365 .0034 -.0410 .4474 .2433 .0811 2.00 refined_18