1 MET 1 999.9900 .8879 999.9900 .9587 .0476 .6314 .0874 .4331 .2760 .4829 2 GLY 2 -.7142 999.9900 999.9900 999.9900 .0351 -.3395 -1.0279 .5173 -.1695 -.2974 3 HIS 3 -2.5191 -1.7284 999.9900 999.9900 -1.6368 -1.9614 -.2225 -.0273 -.1086 -1.2268 4 HIS 4 -1.9498 -.8163 999.9900 999.9900 -1.6368 -1.4676 -.3047 .3999 .1063 -.8615 5 HIS 5 -1.3805 .3722 999.9900 999.9900 -1.0138 -.6740 .1236 -.3883 -.1750 -.4574 6 HIS 6 -1.9498 .6357 999.9900 999.9900 -.0263 -.4468 .2089 .4328 .3395 -.1398 7 HIS 7 .2028 -1.1713 999.9900 999.9900 .5185 -.1500 -.3203 .5205 .1702 -.0500 8 HIS 8 -.2420 .8055 999.9900 999.9900 -1.6368 -.3577 .1844 .2682 .2333 -.1241 9 LEU 9 -1.7747 .5315 999.9900 999.9900 -.2790 -.5074 .2462 .5925 .4482 -.1367 10 GLU 10 -.4269 1.1195 999.9900 -1.0323 .5112 .0428 -.3909 .4885 .1221 .0448 11 MET 11 -.4143 -2.5481 999.9900 .9587 .9122 -.2729 -.0771 .5139 .2676 -.1091 12 ALA 12 -1.9992 999.9900 999.9900 999.9900 .4419 -.7786 -.1450 .5667 .2702 -.2839 13 SER 13 .1304 999.9900 -.7153 999.9900 .3088 -.0921 .2621 .3172 .2943 .0606 14 GLU 14 -.6163 .7809 999.9900 -1.0323 .7127 -.0388 -.0221 .5139 .2906 .0561 15 GLU 15 -.5648 1.0525 999.9900 .3501 .2865 .2811 -.2324 .3538 .1095 .2076 16 GLY 16 .9055 999.9900 999.9900 999.9900 -.1733 .3661 .1323 .6207 .4037 .3713 17 GLN 17 -.5881 -.5355 999.9900 1.3059 -.2736 -.0228 -.9258 -.1156 -.4531 -.1888 18 VAL 18 .4158 999.9900 .7395 999.9900 .4989 .5514 .2438 .4216 .3475 .4639 19 ILE 19 -.1621 -2.2551 999.9900 999.9900 .4912 -.6420 -.1374 .5406 .2581 -.3046 20 ALA 20 -1.4499 999.9900 999.9900 999.9900 .4999 -.4750 .0105 .6841 .4034 -.0638 21 CYS 21 .2247 999.9900 .8629 999.9900 .2612 .4496 -.3226 .5871 .2080 .3226 22 HIS 22 -.9209 .6809 999.9900 999.9900 -.3908 -.2103 .5748 .6731 .6321 .1234 23 THR 23 .1314 999.9900 .2916 999.9900 .7766 .3999 .5115 .5991 .5626 .4621 24 VAL 24 -.2793 999.9900 -1.0788 999.9900 .8960 -.1540 .4933 .5488 .5257 .1160 25 GLU 25 .8733 .6046 999.9900 -1.0323 1.0761 .3804 .4983 .6028 .5593 .4371 26 THR 26 .8748 999.9900 .2916 999.9900 -1.0006 .0553 .4379 .5785 .5199 .2364 27 TRP 27 .9545 .0052 999.9900 999.9900 .4467 .4688 .5732 .6014 .5896 .5162 28 ASN 28 1.1117 .1037 999.9900 999.9900 -.3577 .2859 .6463 .4838 .5515 .3976 29 GLU 29 .7157 -.4584 999.9900 -1.0323 .7127 -.0156 .5072 .1399 .2929 .0975 30 GLN 30 1.0381 .5127 999.9900 1.3059 .6133 .8675 .0553 .5151 .3235 .6734 31 LEU 31 1.1349 .8847 999.9900 999.9900 .1315 .7170 -.8856 .6520 .0114 .3835 32 GLN 32 1.2265 .1562 999.9900 1.3059 .6605 .8373 .3890 .6218 .5248 .7266 33 LYS 33 1.0838 .8340 999.9900 .7677 .7669 .8440 .6059 .6501 .6317 .7823 34 ALA 34 .9879 999.9900 999.9900 999.9900 .5367 .7623 .4553 .6700 .5806 .6625 35 ASN 35 -.1896 .3778 999.9900 999.9900 -.5831 -.1317 .0792 .1615 .1272 -.0309 36 GLU 36 .5470 .7809 999.9900 -1.0323 -.4821 -.0466 .3321 .5096 .4356 .1092 37 SER 37 -.0963 999.9900 .6576 999.9900 .5991 .3868 .2085 .5550 .4106 .3848 38 LYS 38 -.9887 1.1488 999.9900 -.4035 .1791 -.0936 -.3552 .6007 .2025 -.0317 39 THR 39 -.3748 999.9900 .2916 999.9900 .2932 .0700 -1.2588 .5780 -.1874 -.0942 40 LEU 40 -.5127 -1.4036 999.9900 999.9900 -1.3910 -1.1025 -.2776 .1808 -.0102 -.6808 41 VAL 41 .0764 999.9900 -1.0788 999.9900 -.7002 -.5675 .0073 .5699 .3355 -.2251 42 VAL 42 .3894 999.9900 .7395 999.9900 -.9137 .0717 .0564 .4662 .2955 .1475 43 VAL 43 .5332 999.9900 .8055 999.9900 .1768 .5052 -.2588 .6049 .2450 .3723 44 ASP 44 -.1930 -3.7306 999.9900 999.9900 -.6624 -1.5286 .5156 .2283 .3480 -.7684 45 PHE 45 -.5261 .1033 999.9900 999.9900 .2815 -.0471 -.3577 .4304 .1020 -.0137 46 THR 46 -1.8890 999.9900 -.8810 999.9900 .2056 -.8548 .0204 .4228 .2551 -.4242 47 ALA 47 -.5406 999.9900 999.9900 999.9900 -1.1070 -.8238 .3823 .4755 .4367 -.1974 48 SER 48 .6370 999.9900 -.0289 999.9900 .3088 .3057 .5163 .3982 .4474 .3663 49 TRP 49 -.3273 -.8273 999.9900 999.9900 .4467 -.2360 .3051 .3922 .3559 -.0021 50 CYS 50 .2570 -1.0630 999.9900 .2382 -.6280 -.2990 .6592 .6203 .6365 .0139 51 GLY 51 -1.1609 999.9900 999.9900 999.9900 .8277 -.1666 .1522 .0500 .0954 -.0327 52 PRO 52 .6171 999.9900 999.9900 999.9900 .6931 .6551 -.1642 .2795 .0946 .3564 53 CYS 53 1.0621 -2.0054 999.9900 .2382 .4013 -.0759 -.0284 .3277 .1793 -.0007 54 ARG 54 .1485 -2.3766 999.9900 .1593 .4407 -.2937 .1541 .2557 .2134 -.1513 55 PHE 55 .4032 .5747 999.9900 999.9900 -.4285 .1831 .4366 .4477 .4431 .2867 56 ILE 56 -1.3063 -1.0280 999.9900 999.9900 -.4906 -.9416 .2245 .6081 .4483 -.3985 57 ALA 57 .6648 999.9900 999.9900 999.9900 .7881 .7264 -.5788 -.2191 -.3690 .1637 58 PRO 58 .3509 999.9900 999.9900 999.9900 .4496 .4003 .5080 .6253 .5764 .4835 59 PHE 59 .6090 .8308 999.9900 999.9900 1.0159 .8186 .4306 .6423 .5541 .7057 60 PHE 60 .6090 .5902 999.9900 999.9900 -.0962 .3676 .6261 .4904 .5469 .4439 61 ALA 61 .5364 999.9900 999.9900 999.9900 .3365 .4365 .6616 .6444 .6516 .5448 62 ASP 62 1.0815 -.2599 999.9900 999.9900 -.5661 .0851 .0583 .3426 .2242 .1313 63 LEU 63 .8786 .8847 999.9900 999.9900 .4504 .7379 .3227 .4644 .4054 .6002 64 ALA 64 .8001 999.9900 999.9900 999.9900 .5367 .6684 .6228 .6622 .6458 .6554 65 LYS 65 -.0075 .8340 999.9900 .2495 -.4103 .1831 .4261 .6723 .5698 .2877 66 LYS 66 -.4232 .9683 999.9900 .3240 -1.4057 -.0425 .4639 .4228 .4399 .0963 67 LEU 67 -1.6816 .9108 999.9900 999.9900 -.6084 -.4597 .3503 .5169 .4475 -.1024 68 PRO 68 .4698 999.9900 999.9900 999.9900 .1187 .2943 .5804 .5865 .5839 .4389 69 ASN 69 .3246 1.2520 999.9900 999.9900 .8607 .8125 .0975 .6908 .4436 .6451 70 VAL 70 .5332 999.9900 .5873 999.9900 .6025 .5743 -.0146 .6119 .3509 .4641 71 LEU 71 -.1596 -1.4996 999.9900 999.9900 .4504 -.4029 -.8629 .6431 .0156 -.2857 72 PHE 72 .1032 .5589 999.9900 999.9900 .5495 .4038 -1.3967 .5511 -.2605 .0732 73 LEU 73 -.4552 -1.1113 999.9900 999.9900 -.0308 -.5325 -.1124 .3532 .1592 -.2713 74 LYS 74 -.3286 .0031 999.9900 .8043 -.4103 .1746 -2.0606 .5679 -.5274 -.0886 75 VAL 75 .2313 999.9900 .9747 999.9900 .7810 .6623 -.5811 .4776 .0365 .3767 76 ASP 76 -.0991 -1.1062 999.9900 999.9900 -.5661 -.5905 -1.2050 .3985 -.2696 -.5156 77 THR 77 .1314 999.9900 -.8810 999.9900 .6112 -.0461 .1760 .2900 .2425 .0655 78 ASP 78 .2706 -.4551 999.9900 999.9900 .2628 .0261 -.1936 .2444 .0619 .0258 79 GLU 79 -.9196 1.2631 999.9900 -1.0323 .7127 .0059 -.7234 .5225 .0034 -.0295 80 LEU 80 -2.3066 .8847 999.9900 999.9900 -1.0998 -.8406 -1.0352 .2847 -.2652 -.6544 81 LYS 81 .6780 .5334 999.9900 1.0942 .0060 .6812 .1558 .4361 .3193 .5711 82 SER 82 1.1864 999.9900 -.0289 999.9900 -.0193 .3794 .6567 .5648 .6031 .4719 83 VAL 83 .9834 999.9900 .6672 999.9900 .5521 .7342 .5874 .5267 .5520 .6634 84 ALA 84 .6648 999.9900 999.9900 999.9900 .4419 .5534 .4642 .6632 .5803 .5585 85 SER 85 1.1864 999.9900 -.7153 999.9900 .4364 .3025 .5271 .6383 .5920 .4146 86 ASP 86 1.3227 -.2599 999.9900 999.9900 .5121 .5250 .2931 .6541 .5037 .5044 87 TRP 87 -.7928 1.2490 999.9900 999.9900 .2792 .2451 .4522 .4985 .4792 .3372 88 ALA 88 -1.7252 999.9900 999.9900 999.9900 .4999 -.6126 .4970 .4861 .4907 -.0605 89 ILE 89 -2.2875 -.0414 999.9900 999.9900 -.1449 -.8246 .2424 .6285 .4676 -.3206 90 GLN 90 -1.1984 .6267 999.9900 1.3059 .6605 .3487 .3817 .6227 .5223 .3998 91 ALA 91 -.8937 999.9900 999.9900 999.9900 -.0105 -.4521 -.6102 .6350 .1162 -.2199 92 MET 92 -.2520 .6585 999.9900 1.7963 -1.9874 .0539 .0421 .4435 .2763 .1168 93 PRO 93 -2.6996 999.9900 999.9900 999.9900 .4021 -1.1488 -.0021 .6250 .3637 -.4187 94 THR 94 .4909 999.9900 .2916 999.9900 .7766 .5197 .4066 .5983 .5184 .5128 95 PHE 95 -.2457 .8160 999.9900 999.9900 .6382 .4029 -.9125 .5542 -.0569 .1701 96 MET 96 -.3206 .5321 999.9900 .9587 .0476 .3045 -.7321 .6152 .0539 .1835 97 PHE 97 -.2457 .5589 999.9900 999.9900 .0736 .1290 -1.4901 .4174 -.3774 -.1372 98 LEU 98 -1.2966 .5280 999.9900 999.9900 -.6894 -.4860 -.1029 .3545 .1640 -.2413 99 LYS 99 -.6145 .8340 999.9900 .5131 .1791 .2850 .1370 .3436 .2575 .2722 100 GLU 100 -1.4621 .8793 999.9900 -1.0323 .6899 -.2313 .6088 .2904 .4231 -.0043 101 GLY 101 1.0314 999.9900 999.9900 999.9900 .3466 .6890 .3657 .6054 .4989 .5873 102 LYS 102 -.2345 -1.2293 999.9900 -.4035 .0525 -.4437 .4694 .4469 .4563 -.1860 103 ILE 103 -.4584 .6227 999.9900 999.9900 -.7199 -.1852 .4159 .6929 .5775 .1106 104 LEU 104 -1.9234 .5236 999.9900 999.9900 -2.5031 -1.3010 .2592 .4206 .3534 -.6446 105 ASP 105 -.7005 -2.0928 999.9900 999.9900 -1.3622 -1.3852 -.9272 .3509 -.1816 -.9464 106 LYS 106 -.4160 .7114 999.9900 .1731 .1791 .1641 -.2787 .3970 .1155 .1341 107 VAL 107 .3894 999.9900 .4980 999.9900 .7394 .5423 .1131 .5770 .3837 .4634 108 VAL 108 .2313 999.9900 -1.0788 999.9900 .6734 -.0580 -.1175 .4958 .2402 .0408 109 GLY 109 -.4135 999.9900 999.9900 999.9900 .6270 .1067 .0957 .6283 .3916 .2344 110 ALA 110 -1.4499 999.9900 999.9900 999.9900 -1.0083 -1.2291 -1.1304 .4733 -.1949 -.7788 111 LYS 111 -.9887 1.1488 999.9900 1.2950 -.1497 .5201 -1.1059 .0221 -.4479 .2167 112 LYS 112 1.0838 .8340 999.9900 .4996 -.5755 .4683 .2882 .6828 .5184 .4732 113 ASP 113 1.0815 -.2599 999.9900 999.9900 .7866 .5361 .6291 .6550 .6442 .5785 114 GLU 114 .8733 .7809 999.9900 .3501 .3223 .5816 .6197 .6380 .6304 .5974 115 LEU 115 .9913 .3099 999.9900 999.9900 .8331 .7114 .0666 .4719 .3030 .5346 116 GLN 116 1.0064 -.1114 999.9900 1.3059 .7898 .7477 .4538 .4172 .4324 .6436 117 SER 117 1.1864 999.9900 .6576 999.9900 .7576 .8672 .3633 .6154 .5104 .7161 118 THR 118 .7717 999.9900 .6346 999.9900 .1092 .5052 .4524 .5717 .5220 .5079 119 ILE 119 1.0067 -.0177 999.9900 999.9900 .5300 .5063 .5071 .5459 .5297 .5144 120 ALA 120 .8001 999.9900 999.9900 999.9900 .0520 .4260 .6552 .6783 .6686 .5464 121 LYS 121 1.0838 .7114 999.9900 .8769 .4783 .8055 .3383 .3008 .3164 .6666 122 HIS 122 .1245 .8055 999.9900 999.9900 .9611 .6304 .5680 .6008 .5871 .6120 123 LEU 123 -1.1256 -1.2835 999.9900 999.9900 .6926 -.5722 -.0260 .4641 .2599 -.2557 124 ALA 124 999.9900 999.9900 999.9900 999.9900 999.9900 .0000 .1351 .1523 .1449 .1437 Means: -.0962 .0503 .1043 .3707 .0851 .0565 .0404 .4747 .2932 .1340 2.00 refined_16