1 MET 1 999.9900 .8879 999.9900 .9587 .8447 .8971 .4797 .5510 .5186 .7444 2 GLY 2 -2.4582 999.9900 999.9900 999.9900 -.3452 -1.4017 .5487 .5905 .5719 -.4160 3 HIS 3 -.9818 -.1263 999.9900 999.9900 .5967 -.1705 -.0539 .3894 .2047 -.0352 4 HIS 4 .4898 .3722 999.9900 999.9900 -1.6368 -.2583 .5823 .3947 .4729 .0404 5 HIS 5 -.9818 .2773 999.9900 999.9900 .5185 -.0620 -.2004 .0975 -.0266 -.0578 6 HIS 6 -2.5191 .2086 999.9900 999.9900 -.3908 -.9004 .3260 -.3941 -.0940 -.5539 7 HIS 7 -.5497 1.3140 999.9900 999.9900 -.6493 .0383 -.8396 -.8768 -.8613 -.3203 8 HIS 8 -3.0884 1.0771 999.9900 999.9900 .5185 -.4976 .3958 .5371 .4782 -.1120 9 LEU 9 -3.7702 -1.4036 999.9900 999.9900 -1.0998 -2.0912 -.9800 .1323 -.3312 -1.4243 10 GLU 10 -1.6894 -2.8418 999.9900 1.1588 .3899 -.7456 -.4796 .2808 -.0360 -.5302 11 MET 11 -2.2339 -2.5481 999.9900 .9587 -1.2625 -1.2715 -.9735 .4601 -.1372 -.9332 12 ALA 12 -1.9174 999.9900 999.9900 999.9900 .2428 -.8373 -.9641 -.2980 -.5755 -.7342 13 SER 13 -3.2405 999.9900 -.7153 999.9900 -.6377 -1.5312 .1331 .0426 .0803 -.8836 14 GLU 14 -.8947 .8332 999.9900 -1.0323 .5923 -.1254 .4764 .6146 .5570 .0982 15 GLU 15 -1.2516 -.1887 999.9900 -1.0323 .4526 -.5050 .0275 .5010 .3037 -.2486 16 GLY 16 .1996 999.9900 999.9900 999.9900 .2296 .2146 .2729 .6889 .5040 .3477 17 GLN 17 -.3535 -.2368 999.9900 1.3059 .1188 .2086 -2.2981 .0512 -.9277 -.2354 18 VAL 18 .0815 999.9900 -1.0788 999.9900 .5258 -.1571 -.3636 -.1614 -.2456 -.1993 19 ILE 19 -.4647 .6227 999.9900 999.9900 .9338 .3639 .2092 .5487 .4072 .3699 20 ALA 20 -1.4499 999.9900 999.9900 999.9900 .7458 -.3521 -.1143 .6694 .3428 -.0373 21 CYS 21 .2247 999.9900 .8629 999.9900 .6355 .5743 -1.0011 .5875 -.0744 .2619 22 HIS 22 -.4447 .8438 999.9900 999.9900 -.6493 -.0834 .5144 .5095 .5115 .1547 23 THR 23 .1631 999.9900 .2916 999.9900 .1092 .1880 .4134 .5568 .4971 .3068 24 VAL 24 .3707 999.9900 .7395 999.9900 .7394 .6165 .4758 .6521 .5786 .5955 25 GLU 25 .8733 .8332 999.9900 -1.0323 .2101 .2211 .6435 .6861 .6684 .3690 26 THR 26 1.2375 999.9900 1.0667 999.9900 .5490 .9511 .6651 .6131 .6348 .8263 27 TRP 27 .3500 .6993 999.9900 999.9900 .9378 .6624 .4347 .2204 .3097 .5284 28 ASN 28 .9642 -.3237 999.9900 999.9900 .6605 .4337 .5686 .3614 .4477 .4462 29 GLU 29 .7157 .7809 999.9900 -1.0323 -.3220 .0356 .4463 .5069 .4816 .1826 30 GLN 30 .9013 .5350 999.9900 1.3059 .2680 .7525 -.7769 .4065 -.0866 .4400 31 LEU 31 .9913 .8847 999.9900 999.9900 .5293 .8018 -1.0053 .6619 -.0328 .4124 32 GLN 32 1.2265 .6816 999.9900 1.3059 .1188 .8332 .3699 .6095 .5097 .7187 33 LYS 33 1.0838 .8340 999.9900 1.3759 .7460 1.0831 .6542 .6228 .6359 .9561 34 ALA 34 .7636 999.9900 999.9900 999.9900 .6550 .7093 .5773 .6847 .6400 .6702 35 ASN 35 .2867 .1235 999.9900 999.9900 .5588 .3230 .4818 .3922 .4296 .3686 36 GLU 36 .8604 -.4584 999.9900 -1.0323 .0814 -.1372 .4869 .6187 .5638 .0928 37 SER 37 .1178 999.9900 .3727 999.9900 .3425 .2776 .3674 .6339 .5229 .3669 38 LYS 38 -1.2734 .8596 999.9900 -.4035 .7669 -.0908 -.7604 -.4492 -.5789 -.2377 39 THR 39 -.6474 999.9900 -.8810 999.9900 -.2561 -.5948 -.9785 .4008 -.1739 -.4724 40 LEU 40 -.1479 -1.4036 999.9900 999.9900 -.8739 -.8085 -.1171 -.0044 -.0513 -.5094 41 VAL 41 .3116 999.9900 -1.0788 999.9900 .5776 -.0632 .3515 .5327 .4572 .1389 42 VAL 42 .3758 999.9900 .8055 999.9900 -.0367 .3815 .1704 .5947 .4179 .3819 43 VAL 43 .5332 999.9900 .6672 999.9900 .2853 .4952 .2699 .6777 .5078 .4867 44 ASP 44 -.1930 -.8657 999.9900 999.9900 -1.3622 -.8070 .4135 .5719 .5059 -.2871 45 PHE 45 -.2457 .1972 999.9900 999.9900 .0736 .0084 -.4709 .5742 .1388 .0257 46 THR 46 .2328 999.9900 -.8810 999.9900 -1.0006 -.5496 .2614 .5203 .4124 -.1734 47 ALA 47 -.5406 999.9900 999.9900 999.9900 .6550 .0572 .2433 .6954 .5070 .2633 48 SER 48 .7489 999.9900 .3727 999.9900 .1597 .4271 .4018 .4857 .4507 .4338 49 TRP 49 -1.1250 -.3018 999.9900 999.9900 -1.6678 -1.0315 -.4715 .5978 .1523 -.5937 50 CYS 50 -.0229 -1.0630 999.9900 .2382 .6355 -.0531 .3514 .3395 .3444 .0798 51 GLY 51 -1.6434 999.9900 999.9900 999.9900 .4101 -.6166 -.2295 .3732 .1053 -.2724 52 PRO 52 .0235 999.9900 999.9900 999.9900 .7618 .3927 .0158 .4777 .2852 .3197 53 CYS 53 1.4696 -2.0054 999.9900 .2382 .7355 .1095 -.2450 .5518 .2198 .1241 54 ARG 54 .8469 -1.8960 999.9900 .7862 .0662 .1179 .0392 .1854 .1245 .1163 55 PHE 55 .0766 .7639 999.9900 999.9900 -.3041 .1788 .4753 .5537 .5210 .3131 56 ILE 56 -1.3063 -1.1818 999.9900 999.9900 .9338 -.5181 .2023 .6219 .4470 -.1460 57 ALA 57 .0860 999.9900 999.9900 999.9900 .2671 .1765 -.5957 -.2545 -.3967 -.1243 58 PRO 58 .6171 999.9900 999.9900 999.9900 .4496 .5334 .5783 .6371 .6126 .5705 59 PHE 59 .0766 .8308 999.9900 999.9900 .1482 .3518 .5114 .6104 .5691 .4355 60 PHE 60 .6090 .4845 999.9900 999.9900 -.0962 .3324 .6548 .5227 .5777 .4350 61 ALA 61 .5364 999.9900 999.9900 999.9900 .0212 .2788 .6819 .6618 .6702 .4753 62 ASP 62 1.0815 -.2599 999.9900 999.9900 -1.1781 -.1189 .2253 .3470 .2963 .0432 63 LEU 63 .8182 .8847 999.9900 999.9900 .4227 .7086 .4867 .3722 .4199 .5969 64 ALA 64 .8001 999.9900 999.9900 999.9900 .6390 .7195 .6685 .5986 .6277 .6766 65 LYS 65 .6780 1.1488 999.9900 1.2407 -2.6618 .3293 .4152 .5521 .4951 .3734 66 LYS 66 -.3743 1.1488 999.9900 1.0942 -1.0384 .3849 .2581 .3959 .3385 .3684 67 LEU 67 -1.0430 .9108 999.9900 999.9900 -.0758 -.0693 .1554 .3368 .2612 .0569 68 PRO 68 -.8358 999.9900 999.9900 999.9900 -.1935 -.5146 .6599 .5079 .5713 .0347 69 ASN 69 .3369 -.4258 999.9900 999.9900 .7518 .2210 .4324 .4401 .4369 .3071 70 VAL 70 .5686 999.9900 .4980 999.9900 .5258 .5308 -.1908 .6382 .2928 .4080 71 LEU 71 -.1775 .3099 999.9900 999.9900 .2381 .1235 .2976 .5454 .4421 .2427 72 PHE 72 .0900 .5589 999.9900 999.9900 .7573 .4687 -.3049 .5870 .2154 .3377 73 LEU 73 -.4738 -1.4996 999.9900 999.9900 .5787 -.4649 -.2482 .3442 .0974 -.2597 74 LYS 74 -.3609 -.1469 999.9900 .3240 -.4892 -.0698 -.2209 .3296 .1002 -.0343 75 VAL 75 .4077 999.9900 .7395 999.9900 -.5257 .2072 -.0964 .5850 .3011 .2220 76 ASP 76 .0771 -.5059 999.9900 999.9900 -1.8780 -.7690 -.4655 .4795 .0858 -.4586 77 THR 77 -.3004 999.9900 -.2947 999.9900 -.6102 -.4018 .0304 .5085 .3093 -.1333 78 ASP 78 .6354 -.2599 999.9900 999.9900 -.1266 .0830 .2188 .4952 .3800 .1926 79 GLU 79 -1.7373 .8793 999.9900 1.1588 -2.5035 -.5507 -.2943 .4687 .1508 -.3381 80 LEU 80 -2.3851 .3099 999.9900 999.9900 .9565 -.3729 .2024 .0085 .0893 -.1815 81 LYS 81 .1686 -1.8181 999.9900 1.4207 .7669 .3917 .1957 .1947 .1951 .3356 82 SER 82 1.1864 999.9900 -.0289 999.9900 .7576 .6384 .6127 .5216 .5596 .6099 83 VAL 83 1.0462 999.9900 .5873 999.9900 .5521 .7285 .6032 .6127 .6087 .6803 84 ALA 84 .9879 999.9900 999.9900 999.9900 .6708 .8293 .6123 .6731 .6478 .7360 85 SER 85 .8651 999.9900 -.0289 999.9900 .6235 .4866 .3719 .6276 .5210 .4918 86 ASP 86 .9921 -.4551 999.9900 999.9900 .1337 .2236 .6779 .6688 .6726 .4035 87 TRP 87 -1.3140 .5766 999.9900 999.9900 -.1614 -.2996 .5730 .5824 .5785 .0513 88 ALA 88 -1.7252 999.9900 999.9900 999.9900 .6550 -.5351 .5628 .5763 .5707 .0172 89 ILE 89 -2.2875 -.0177 999.9900 999.9900 .2717 -.6778 .3927 .6335 .5331 -.2015 90 GLN 90 -.8581 .1562 999.9900 1.3059 .3348 .2347 .2135 .6831 .4874 .3059 91 ALA 91 -.9001 999.9900 999.9900 999.9900 .8152 -.0424 .0238 .6756 .4040 .1536 92 MET 92 -.1559 .8529 999.9900 .9587 -1.9874 -.0829 .4062 .4025 .4040 .0795 93 PRO 93 -.1223 999.9900 999.9900 999.9900 .2989 .0883 -.0633 .5619 .3014 .1688 94 THR 94 -.0883 999.9900 .7650 999.9900 .9813 .5527 .1648 .6120 .4256 .4870 95 PHE 95 -.2457 .1608 999.9900 999.9900 .5017 .1389 -1.2590 .4145 -.2828 -.0855 96 MET 96 -.3206 -.1672 999.9900 .9587 -1.9874 -.3791 -.7753 .6067 .0308 -.2809 97 PHE 97 -.2255 .5510 999.9900 999.9900 .2815 .2023 -1.3884 .5192 -.2756 -.0524 98 LEU 98 -.7230 -2.5464 999.9900 999.9900 -.1723 -1.1472 -1.6750 .1426 -.6147 -.9948 99 LYS 99 -.6960 .4083 999.9900 .1140 .7669 .1415 -.6864 .3061 -.1074 .0467 100 GLU 100 -1.7373 1.0525 999.9900 -1.0323 -1.2865 -.7509 .4585 .4317 .4428 -.3522 101 GLY 101 1.1139 999.9900 999.9900 999.9900 .4883 .8011 .6486 .6580 .6538 .7272 102 LYS 102 -.3543 1.1488 999.9900 .4405 .4783 .4308 .4997 .3791 .4293 .4332 103 ILE 103 -.8418 .6122 999.9900 999.9900 .4509 .0738 .5818 .6666 .6313 .2939 104 LEU 104 -3.3085 .5236 999.9900 999.9900 -.9806 -1.2551 .2057 .5271 .3932 -.6065 105 ASP 105 -.7005 -3.1847 999.9900 999.9900 .5431 -1.1140 .0881 .5596 .3631 -.5389 106 LYS 106 -.3414 -1.8181 999.9900 .7677 -2.0338 -.5316 -.0978 .5893 .3030 -.3095 107 VAL 107 .3894 999.9900 .5873 999.9900 .4426 .4731 -.0751 .3595 .1784 .3407 108 VAL 108 .3116 999.9900 -1.0788 999.9900 .2505 -.1722 .1083 .4187 .2894 .0021 109 GLY 109 -1.0150 999.9900 999.9900 999.9900 .2296 -.3927 .2632 .5436 .4190 .0054 110 ALA 110 -1.9568 999.9900 999.9900 999.9900 .8018 -.5775 -1.0796 .2687 -.2931 -.4915 111 LYS 111 -.9887 1.1488 999.9900 -.4035 -1.4057 -.4105 -1.1475 .3678 -.2636 -.4046 112 LYS 112 .9451 .8340 999.9900 1.3759 -.1497 .8763 .4870 .6024 .5543 .7815 113 ASP 113 1.0815 -1.4542 999.9900 999.9900 .0868 -.0953 .6411 .6299 .6346 .1970 114 GLU 114 .8733 -.4584 999.9900 -1.0323 .6424 .0062 .5512 .6888 .6315 .2108 115 LEU 115 .9913 .3099 999.9900 999.9900 .7348 .6786 -.0121 .5686 .3267 .5185 116 GLN 116 1.0064 -.1114 999.9900 1.3059 .6605 .7154 .5444 .5334 .5380 .6565 117 SER 117 1.0911 999.9900 -.0289 999.9900 .3425 .4682 .4596 .5859 .5333 .4900 118 THR 118 .9379 999.9900 .2916 999.9900 .1092 .4463 .3914 .4984 .4538 .4457 119 ILE 119 1.0067 .6227 999.9900 999.9900 .5300 .7198 .5831 .6229 .6063 .6731 120 ALA 120 .8001 999.9900 999.9900 999.9900 .0212 .4107 .6605 .6768 .6700 .5397 121 LYS 121 1.0838 .8596 999.9900 1.3809 .5062 1.0423 .1198 .4996 .3414 .8330 122 HIS 122 .2879 .8624 999.9900 999.9900 .5185 .5562 .5682 .5556 .5608 .5585 123 LEU 123 -2.1729 -1.2835 999.9900 999.9900 .6258 -.9435 -.0992 .3824 .1818 -.5095 124 ALA 124 999.9900 999.9900 999.9900 999.9900 999.9900 .0000 .1027 .0019 .0451 .0523 Means: -.2057 -.0190 .1064 .5426 .0692 .0240 .0747 .4500 .2932 .1166 2.00 refined_20