1 MET 1 999.9900 .5321 999.9900 .9587 .5203 .6704 .3239 .6861 .5214 .6042 2 GLY 2 -.5702 999.9900 999.9900 999.9900 .2296 -.1703 -.1047 .6994 .3420 .0635 3 HIS 3 -2.1861 .2436 999.9900 999.9900 .6686 -.4246 .2678 .4727 .3873 -.1067 4 HIS 4 -3.0884 -.0777 999.9900 999.9900 .5185 -.8825 -.0443 .6220 .3444 -.4140 5 HIS 5 -1.1973 -1.7284 999.9900 999.9900 -1.6368 -1.5208 -.1884 .1888 .0316 -.9124 6 HIS 6 -.0187 -.1773 999.9900 999.9900 .1122 -.0279 -.4273 .1601 -.0847 -.0702 7 HIS 7 -2.1861 -.3484 999.9900 999.9900 .5185 -.6720 -.5633 .3301 -.0421 -.4498 8 HIS 8 -2.5191 -.1263 999.9900 999.9900 -.6493 -1.0982 .3303 .4661 .4095 -.4997 9 LEU 9 -.5868 -1.9410 999.9900 999.9900 .3346 -.7311 -.7291 -.4388 -.5598 -.6722 10 GLU 10 -1.2088 -.3402 999.9900 -1.0323 .3223 -.5648 -.4927 .4707 .0693 -.3802 11 MET 11 -2.2339 .2906 999.9900 .9587 -1.2625 -.5618 -.3864 .5865 .1812 -.3412 12 ALA 12 -1.9568 999.9900 999.9900 999.9900 .3801 -.7884 -.5467 .5961 .1199 -.3818 13 SER 13 .2494 999.9900 -.0289 999.9900 .8922 .3709 .1291 .4031 .2889 .3290 14 GLU 14 -2.5676 .7809 999.9900 -1.0323 -.4821 -.8253 .5739 .5117 .5376 -.3692 15 GLU 15 -3.2255 .6194 999.9900 -1.0323 1.0761 -.6406 -.0328 .4245 .2339 -.3618 16 GLY 16 .1996 999.9900 999.9900 999.9900 .5429 .3712 -.5272 .5939 .0956 .2023 17 GLN 17 -.2568 -.4838 999.9900 1.3059 .9038 .3673 -4.4005 -.0710 -1.8750 -.5004 18 VAL 18 .4158 999.9900 .1416 999.9900 -.1376 .1400 .0010 .0951 .0559 .1032 19 ILE 19 -.4647 -.0177 999.9900 999.9900 .2216 -.0870 .1059 .5178 .3462 .0726 20 ALA 20 -1.4499 999.9900 999.9900 999.9900 .8018 -.3241 -.4841 .6814 .1958 -.1127 21 CYS 21 -.0684 999.9900 .1296 999.9900 -.6280 -.1889 -1.0590 .6120 -.0843 -.2028 22 HIS 22 -.4783 .6809 999.9900 999.9900 -.6493 -.1489 .4058 .5132 .4685 .0945 23 THR 23 -.5707 999.9900 -.8810 999.9900 .1586 -.4310 .3725 .4972 .4452 -.0847 24 VAL 24 .7260 999.9900 .4980 999.9900 .6025 .6088 .5736 .6373 .6108 .6075 25 GLU 25 .7157 .7809 999.9900 -1.0323 .6899 .2885 .3223 .6426 .5092 .3532 26 THR 26 1.1372 999.9900 -.2947 999.9900 .8957 .5794 .4714 .5368 .5096 .5493 27 TRP 27 .3500 .3450 999.9900 999.9900 .2792 .3247 .2328 .4689 .3705 .3352 28 ASN 28 .9642 -.3237 999.9900 999.9900 .3587 .3331 .4367 .3981 .4142 .3668 29 GLU 29 1.0761 .7809 999.9900 -1.0323 1.0761 .4752 .5995 .5450 .5677 .5075 30 GLN 30 1.2265 .4956 999.9900 1.3059 .1963 .8061 -.8538 .6152 .0031 .4976 31 LEU 31 .9913 .8847 999.9900 999.9900 .7139 .8633 -1.0809 .6427 -.0754 .4304 32 GLN 32 1.0381 -2.2325 999.9900 1.3059 .3348 .1116 .2917 .4536 .3861 .1986 33 LYS 33 1.2214 .8340 999.9900 1.5164 .6576 1.1492 .5645 .6197 .5967 .9900 34 ALA 34 .6496 999.9900 999.9900 999.9900 .7458 .6977 .5800 .6470 .6191 .6556 35 ASN 35 -.1896 .2165 999.9900 999.9900 .1585 .0618 .1286 .2516 .2003 .1131 36 GLU 36 .7157 .7809 999.9900 -1.0323 .2491 .1783 .5055 .5368 .5238 .2926 37 SER 37 .2458 999.9900 -.0289 999.9900 .8558 .3576 -.0592 .6099 .3311 .3247 38 LYS 38 -.9887 .5334 999.9900 .3240 -1.0384 -.1691 -.3840 -.1916 -.2717 -.2030 39 THR 39 -.6474 999.9900 -.8810 999.9900 .4826 -.3486 -1.3835 .5438 -.2592 -.3771 40 LEU 40 -.1836 -1.4036 999.9900 999.9900 -.8739 -.8204 -.1872 -.0435 -.1034 -.5384 41 VAL 41 .3116 999.9900 -1.0788 999.9900 .1378 -.2098 .0167 .4445 .2663 -.0336 42 VAL 42 .5686 999.9900 .7395 999.9900 -.6089 .2331 .1462 .5802 .3994 .2851 43 VAL 43 .5686 999.9900 .1416 999.9900 -.3121 .1327 .3996 .6169 .5264 .2829 44 ASP 44 -.4836 -.9083 999.9900 999.9900 .7866 -.2017 .1769 .6213 .4361 .0386 45 PHE 45 -.2560 .5589 999.9900 999.9900 -.4285 -.0418 -.1336 .5187 .2470 .0519 46 THR 46 -1.6428 999.9900 -.2947 999.9900 .7246 -.4043 -.2354 .4411 .1592 -.2015 47 ALA 47 -.5338 999.9900 999.9900 999.9900 -.1879 -.3608 -.2897 .5779 .2164 -.1084 48 SER 48 .6370 999.9900 -.7153 999.9900 .2374 .0530 .4484 .5144 .4869 .2244 49 TRP 49 -.9742 -.8273 999.9900 999.9900 .9378 -.2879 .4095 .1348 .2493 -.0639 50 CYS 50 .1379 -2.0054 999.9900 .2382 -1.7809 -.8526 .5408 .0865 .2758 -.4638 51 GLY 51 .2348 999.9900 999.9900 999.9900 .7039 .4694 .1679 -.3915 -.1429 .1788 52 PRO 52 .6171 999.9900 999.9900 999.9900 .9143 .7657 .1891 .4525 .3427 .5432 53 CYS 53 .8322 -2.0054 999.9900 .2382 .4013 -.1334 .3328 .4978 .4291 .0495 54 ARG 54 .8469 .8024 999.9900 .1593 .7064 .5349 .4942 .6690 .5962 .5482 55 PHE 55 .6090 .8308 999.9900 999.9900 -.0075 .4775 .5333 .6508 .6018 .5233 56 ILE 56 -1.4952 -1.0280 999.9900 999.9900 .4912 -.6773 .1130 .6115 .4038 -.2615 57 ALA 57 .0860 999.9900 999.9900 999.9900 .6708 .3784 -.8248 -.4192 -.5882 -.1218 58 PRO 58 .4698 999.9900 999.9900 999.9900 .4949 .4824 .4900 .5715 .5375 .5066 59 PHE 59 .8041 .5389 999.9900 999.9900 .0736 .4722 .4115 .5767 .5079 .4810 60 PHE 60 .7405 .8308 999.9900 999.9900 .2172 .5962 .5735 .5110 .5370 .5746 61 ALA 61 .2107 999.9900 999.9900 999.9900 .4999 .3553 .6687 .6969 .6852 .5191 62 ASP 62 .6354 -.4551 999.9900 999.9900 -1.1781 -.3326 .2402 .4753 .3773 -.0565 63 LEU 63 .8786 -.8335 999.9900 999.9900 .5293 .1915 .5784 .4749 .5180 .3255 64 ALA 64 .8001 999.9900 999.9900 999.9900 .8152 .8077 .5665 .6965 .6423 .7196 65 LYS 65 .0419 .8340 999.9900 1.1993 .5850 .7719 .5361 .5282 .5315 .7034 66 LYS 66 .8536 -.2695 999.9900 1.3578 .8827 .8365 .5763 .5701 .5727 .7612 67 LEU 67 -1.7747 .9108 999.9900 999.9900 .0933 -.2569 .2896 .5843 .4615 .0207 68 PRO 68 -.1156 999.9900 999.9900 999.9900 .8563 .3703 .5349 .6343 .5929 .4775 69 ASN 69 .9310 .1037 999.9900 999.9900 .3127 .4491 .3097 .6233 .4926 .4561 70 VAL 70 -.3682 999.9900 .4980 999.9900 .6959 .2753 -.0253 .6283 .3560 .2858 71 LEU 71 -.1596 .5315 999.9900 999.9900 .9565 .4428 -.0644 .4727 .2489 .3473 72 PHE 72 .1097 .5589 999.9900 999.9900 .8956 .5214 -.3711 .5328 .1562 .3452 73 LEU 73 -.4552 -1.1113 999.9900 999.9900 .6258 -.3136 -.7159 .0250 -.2837 -.3263 74 LYS 74 -.7885 -2.1617 999.9900 .4996 -.1497 -.4201 -1.2957 -1.5064 -1.4186 -.7004 75 VAL 75 .5332 999.9900 .8662 999.9900 .4426 .6140 -.2094 .5549 .2364 .4375 76 ASP 76 -.1054 -1.4992 999.9900 999.9900 .5121 -.3642 -1.7156 .5112 -.4167 -.4594 77 THR 77 .1314 999.9900 .2916 999.9900 .8957 .4396 .5646 .5152 .5358 .4797 78 ASP 78 .9921 -1.4116 999.9900 999.9900 -1.3622 -.5939 .6516 .5239 .5771 -.1213 79 GLU 79 -1.7373 -.4584 999.9900 -1.0323 -.4821 -.9275 .3151 .6266 .4968 -.4614 80 LEU 80 -1.7112 -1.5832 999.9900 999.9900 .7348 -.8532 -.3344 .6385 .2331 -.4511 81 LYS 81 .8536 1.1488 999.9900 .8261 .4783 .8266 .3912 .6518 .5432 .7394 82 SER 82 .9076 999.9900 .6576 999.9900 .5740 .7131 .5222 .5144 .5176 .6352 83 VAL 83 .9834 999.9900 .8055 999.9900 .6959 .8283 .6447 .6229 .6320 .7505 84 ALA 84 .9879 999.9900 999.9900 999.9900 .4999 .7439 .4679 .6918 .5985 .6619 85 SER 85 .8651 999.9900 -.7153 999.9900 -.1244 .0085 .3681 .5669 .4841 .1921 86 ASP 86 .9921 -.7325 999.9900 999.9900 -.3226 -.0210 .4914 .6488 .5832 .2154 87 TRP 87 -.9742 .9281 999.9900 999.9900 .8342 .2627 .6017 .5665 .5812 .3913 88 ALA 88 -3.4646 999.9900 999.9900 999.9900 -.1129 -1.7887 .3402 .0331 .1611 -.8011 89 ILE 89 -1.5698 -.0177 999.9900 999.9900 .0546 -.5110 -.3743 -.0072 -.1601 -.3829 90 GLN 90 -.1723 .6816 999.9900 1.3059 .0346 .4624 -.1451 .0487 -.0320 .2922 91 ALA 91 -1.0373 999.9900 999.9900 999.9900 .5367 -.2503 -.3754 .5900 .1877 -.0715 92 MET 92 -.3063 .6585 999.9900 1.7963 -1.9874 .0403 .4197 .4718 .4501 .1754 93 PRO 93 -1.0936 999.9900 999.9900 999.9900 .2989 -.3974 -.5382 .6521 .1561 -.1702 94 THR 94 .4874 999.9900 .0483 999.9900 .9813 .5056 -.5700 .6206 .1245 .3135 95 PHE 95 -.2457 .5589 999.9900 999.9900 .5495 .2876 -2.5744 .3445 -.8717 -.2734 96 MET 96 -.3206 .5321 999.9900 .9587 .7725 .4857 -1.1944 .5032 -.2042 .2086 97 PHE 97 -.2457 .5510 999.9900 999.9900 .1482 .1512 -2.7325 .4558 -.8726 -.3646 98 LEU 98 -.9033 -2.9612 999.9900 999.9900 -1.0998 -1.6547 -2.9706 .0743 -1.1944 -1.5721 99 LYS 99 -.6960 .4083 999.9900 .6906 .0060 .2199 -.8098 .4340 -.0843 .1034 100 GLU 100 -1.4945 .6231 999.9900 -1.0323 .5390 -.3412 .5573 .4083 .4704 -.0665 101 GLY 101 .8709 999.9900 999.9900 999.9900 -.5578 .1566 .4403 .6175 .5388 .3427 102 LYS 102 -.2858 .8340 999.9900 .3546 .5850 .3685 .6035 .3361 .4475 .3975 103 ILE 103 -.4584 -2.2551 999.9900 999.9900 .4912 -.7408 .0710 .3781 .2501 -.3546 104 LEU 104 -2.1150 .8847 999.9900 999.9900 -2.5031 -1.2444 -.0027 .5097 .2962 -.6453 105 ASP 105 -.9091 -2.1980 999.9900 999.9900 -.5661 -1.2244 -4.0763 .3938 -1.4687 -1.4711 106 LYS 106 -1.0774 .7114 999.9900 .1731 .2547 .0470 -.2123 .6354 .2822 .0940 107 VAL 107 .4077 999.9900 .7395 999.9900 .6959 .6144 .1928 .5921 .4257 .5256 108 VAL 108 .2313 999.9900 -1.0788 999.9900 .6503 -.0657 .1847 .5094 .3741 .0994 109 GLY 109 -1.0150 999.9900 999.9900 999.9900 .0951 -.4599 -.2054 .5367 .2069 -.1471 110 ALA 110 -1.4499 999.9900 999.9900 999.9900 -2.1366 -1.7932 -.2438 .5520 .2204 -.8196 111 LYS 111 -.9887 .7568 999.9900 .9443 -2.0338 -.0754 -1.0583 .1362 -.3615 -.1856 112 LYS 112 .9451 .7568 999.9900 .2495 .7460 .5894 .5283 .3537 .4264 .5470 113 ASP 113 1.3227 -.5059 999.9900 999.9900 .6310 .4826 -.1570 .6227 .2978 .3827 114 GLU 114 1.0761 -.2267 999.9900 .3501 .3899 .3973 .4967 .5214 .5111 .4346 115 LEU 115 .9913 .3099 999.9900 999.9900 -.0758 .4085 .3461 .5548 .4678 .4252 116 GLN 116 1.0064 .2375 999.9900 1.3059 .3348 .7212 .1319 .2604 .2069 .5462 117 SER 117 1.1864 999.9900 -.7153 999.9900 .6705 .3805 .2314 .5702 .4291 .3886 118 THR 118 .7717 999.9900 .2916 999.9900 .1092 .3909 .1294 .5743 .3889 .3753 119 ILE 119 1.0067 .6227 999.9900 999.9900 .4912 .7069 .6159 .5989 .6060 .6671 120 ALA 120 .8001 999.9900 999.9900 999.9900 .4419 .6210 .5760 .6739 .6331 .6230 121 LYS 121 .9480 .8596 999.9900 1.2950 .1791 .9154 .1360 .1551 .1472 .6954 122 HIS 122 -.9209 .8624 999.9900 999.9900 .6686 .2034 .4753 .5967 .5461 .3364 123 LEU 123 -.9403 -1.4262 999.9900 999.9900 .8331 -.5111 -.7079 .6078 .0595 -.3267 124 ALA 124 999.9900 999.9900 999.9900 999.9900 999.9900 .0000 .0378 .5362 .3226 .2870 Means: -.1720 -.1007 -.0360 .4989 .1969 .0445 -.0863 .4459 .2236 .0970 2.00 refined_11