1 MET 1 999.9900 .8373 999.9900 .9587 .1873 .6611 .1515 .5801 .3853 .5430 2 GLY 2 -2.1575 999.9900 999.9900 999.9900 .7883 -.6846 -.6402 .5657 .0297 -.3609 3 HIS 3 -1.0475 -.0777 999.9900 999.9900 .5185 -.2023 -.3223 .6486 .2441 -.0561 4 HIS 4 -.6701 .7657 999.9900 999.9900 -1.6368 -.5137 .4691 .2736 .3550 -.1597 5 HIS 5 -2.5191 .4588 999.9900 999.9900 -1.0138 -1.0247 -.2381 -.9913 -.6775 -.8607 6 HIS 6 .0195 -.5551 999.9900 999.9900 .5967 .0204 .2776 .0330 .1349 .0743 7 HIS 7 -3.0884 -.5551 999.9900 999.9900 .5185 -1.0417 .1383 -.2106 -.0652 -.6395 8 HIS 8 -.1228 -.5551 999.9900 999.9900 .5185 -.0531 .3093 .5514 .4506 .1403 9 LEU 9 -2.1150 -1.8410 999.9900 999.9900 -1.3910 -1.7823 -.5711 .3448 -.0368 -1.1147 10 GLU 10 -.9070 .7809 999.9900 -1.0323 -1.0906 -.5623 -.8714 .5357 -.0506 -.4308 11 MET 11 -1.2302 .5321 999.9900 .9587 .1873 .1120 -.2344 .4284 .1522 .1070 12 ALA 12 -2.0946 999.9900 999.9900 999.9900 -.6283 -1.3615 -.1312 .5659 .2754 -.5721 13 SER 13 -2.3021 999.9900 -.0289 999.9900 -.0193 -.7834 -.4437 .5522 .1372 -.4483 14 GLU 14 -2.1524 .8034 999.9900 -1.0323 .4526 -.4822 -.2515 .2473 .0394 -.3222 15 GLU 15 -.6811 -.1645 999.9900 -1.0323 -1.0906 -.7421 -.1235 .3673 .1628 -.4541 16 GLY 16 1.0529 999.9900 999.9900 999.9900 -1.1231 -.0351 .1335 .3719 .2659 .1088 17 GLN 17 -.2478 -.0698 999.9900 1.3059 -.0576 .2326 -4.1565 -1.2893 -2.4840 -.7525 18 VAL 18 .4158 999.9900 -1.0788 999.9900 .6959 .0110 -1.2875 -.1775 -.6400 -.2864 19 ILE 19 .3059 .6227 999.9900 999.9900 .4912 .4733 -.0193 .4807 .2723 .3762 20 ALA 20 -1.4499 999.9900 999.9900 999.9900 .7458 -.3521 .3267 .6356 .5069 .0645 21 CYS 21 .1379 999.9900 .8629 999.9900 .4013 .4673 -.3279 .6612 .2491 .3471 22 HIS 22 -.4783 .6809 999.9900 999.9900 -.1902 .0042 .5017 .6168 .5689 .2262 23 THR 23 .1631 999.9900 .6346 999.9900 .4826 .4268 .4516 .6425 .5630 .4749 24 VAL 24 -.2793 999.9900 -1.0788 999.9900 .4426 -.3052 .2894 .5223 .4253 -.0207 25 GLU 25 .8733 -.3559 999.9900 .3501 .6899 .3894 .6592 .6108 .6310 .4712 26 THR 26 1.2375 999.9900 .2916 999.9900 .4826 .6706 .6736 .6076 .6351 .6586 27 TRP 27 .3500 .0052 999.9900 999.9900 .2792 .2114 .5144 .4171 .4577 .3132 28 ASN 28 1.3908 .1037 999.9900 999.9900 -.1777 .4390 .5394 .6282 .5912 .4969 29 GLU 29 .8733 .8225 999.9900 -1.0323 1.0761 .4349 .6486 .5368 .5834 .4875 30 GLN 30 .7370 .4956 999.9900 1.3059 .0346 .6433 -.5925 .6071 .1073 .4313 31 LEU 31 1.1349 .8847 999.9900 999.9900 -.2790 .5802 -1.0635 .6736 -.0502 .2702 32 GLN 32 .7370 .5350 999.9900 1.3059 -1.2230 .3387 .5464 .3730 .4453 .3790 33 LYS 33 1.0838 .8340 999.9900 1.2407 .5595 .9918 .6337 .5527 .5865 .8779 34 ALA 34 .9879 999.9900 999.9900 999.9900 .5367 .7623 .5128 .6794 .6100 .6792 35 ASN 35 .2331 -.5828 999.9900 999.9900 .3127 -.0124 .4751 .0602 .2331 .0996 36 GLU 36 1.0761 -.2267 999.9900 .3501 -1.0906 .0272 .3427 .4797 .4226 .1552 37 SER 37 -.3100 999.9900 .6576 999.9900 .3425 .2300 -.0806 .5593 .2927 .2338 38 LYS 38 -1.2734 .7114 999.9900 .5761 .5850 .2350 -.3314 .1355 -.0590 .1399 39 THR 39 -.3748 999.9900 .7650 999.9900 .4476 .2792 -3.3066 .4456 -1.1178 -.4046 40 LEU 40 -.2022 -1.7966 999.9900 999.9900 -.4635 -.8208 -.8202 -.3183 -.5275 -.7202 41 VAL 41 .3758 999.9900 -1.0788 999.9900 .2144 -.1629 .0543 .3941 .2525 -.0080 42 VAL 42 .5686 999.9900 .4980 999.9900 -.6089 .1526 -.3679 .5564 .1713 .1292 43 VAL 43 .3372 999.9900 .1416 999.9900 .1768 .2186 -.1623 .6263 .2977 .2239 44 ASP 44 -.6569 -3.7306 999.9900 999.9900 -.3226 -1.5701 -.0248 .4474 .2506 -.8575 45 PHE 45 -.2560 .1033 999.9900 999.9900 -2.2412 -.7979 -.0159 .4371 .2484 -.3945 46 THR 46 -1.0935 999.9900 -.8810 999.9900 -.6102 -.8616 .3011 .1489 .2123 -.4269 47 ALA 47 -.5338 999.9900 999.9900 999.9900 .3801 -.0768 -.3446 .4361 .1108 -.0155 48 SER 48 .6980 999.9900 -.7153 999.9900 .2374 .0733 .3332 .5382 .4528 .2183 49 TRP 49 -.9742 -.8273 999.9900 999.9900 .5918 -.4032 .5033 .0850 .2593 -.1243 50 CYS 50 -.0229 -2.0054 999.9900 .2382 -.6280 -.6045 .4783 .0746 .2428 -.3109 51 GLY 51 -1.1609 999.9900 999.9900 999.9900 .4303 -.3653 .1395 -.2103 -.0549 -.2004 52 PRO 52 .6171 999.9900 999.9900 999.9900 .4496 .5334 .1355 .4838 .3387 .4215 53 CYS 53 1.0621 -1.2586 999.9900 .2382 .0994 .0353 .2046 .4650 .3565 .1351 54 ARG 54 .6655 -.7463 999.9900 .5548 .6728 .3403 .4386 .5992 .5323 .3914 55 PHE 55 .6090 .7639 999.9900 999.9900 -.5721 .2669 .4178 .6011 .5247 .3639 56 ILE 56 -1.3445 -1.0280 999.9900 999.9900 .2717 -.7003 .1644 .5160 .3695 -.2841 57 ALA 57 .7636 999.9900 999.9900 999.9900 .7458 .7547 -.5490 -.4448 -.4882 .1289 58 PRO 58 .4216 999.9900 999.9900 999.9900 .6931 .5573 .4992 .6203 .5698 .5585 59 PHE 59 .6090 .5902 999.9900 999.9900 -.0075 .3972 .5307 .6298 .5885 .4704 60 PHE 60 .7405 .7639 999.9900 999.9900 .1482 .5509 .5173 .3043 .3931 .4948 61 ALA 61 .5364 999.9900 999.9900 999.9900 .2671 .4018 .6364 .6813 .6626 .5303 62 ASP 62 .6354 -1.6521 999.9900 999.9900 -1.1781 -.7316 .3521 .3750 .3654 -.2936 63 LEU 63 .8786 .8847 999.9900 999.9900 .7753 .8462 .4485 .3749 .4056 .6724 64 ALA 64 .8001 999.9900 999.9900 999.9900 .6227 .7114 .3896 .5427 .4789 .5888 65 LYS 65 -.0075 .1761 999.9900 .6906 -2.0338 -.0968 .5961 .6610 .6340 .1104 66 LYS 66 .6780 .8596 999.9900 .9771 .4783 .7940 .1753 .6539 .4545 .6856 67 LEU 67 -.0766 .8730 999.9900 999.9900 -.1229 .2245 .3928 .2868 .3310 .2706 68 PRO 68 -4.5055 999.9900 999.9900 999.9900 -.8366 -2.6711 .2459 .4962 .3919 -1.1500 69 ASN 69 -1.2787 .2165 999.9900 999.9900 -.2632 -.4418 -.9843 .2026 -.2919 -.4214 70 VAL 70 .3116 999.9900 -1.0788 999.9900 -.4490 -.4054 -.8531 .4773 -.0770 -.3184 71 LEU 71 .0291 .5315 999.9900 999.9900 .4227 .3278 -.0240 .5651 .3197 .3049 72 PHE 72 .1097 .5589 999.9900 999.9900 .1482 .2723 -1.4656 .4668 -.3384 -.0364 73 LEU 73 -.5757 .6031 999.9900 999.9900 -.2790 -.0839 .1060 .5818 .3835 .0872 74 LYS 74 -.6050 .1761 999.9900 .4996 .6576 .2456 -1.3760 .2973 -.3999 .0213 75 VAL 75 .4077 999.9900 .8055 999.9900 .5258 .5797 -.0646 .5643 .3023 .4477 76 ASP 76 -.1930 -.2599 999.9900 999.9900 -.0689 -.1739 -.1016 .5858 .2994 -.0075 77 THR 77 -.3004 999.9900 .4804 999.9900 .1092 .0964 .5787 .5243 .5469 .2784 78 ASP 78 .6354 -.2599 999.9900 999.9900 -1.8780 -.5008 .3422 .4541 .4075 -.1412 79 GLU 79 -.2011 .3642 999.9900 -1.0323 .0339 -.2088 .0782 .5384 .3467 -.0364 80 LEU 80 -1.7112 -1.8410 999.9900 999.9900 .7753 -.9257 -.1744 .6384 .2998 -.4626 81 LYS 81 .8536 1.1488 999.9900 .1731 -.1497 .4398 .5815 .6186 .6031 .4856 82 SER 82 1.1864 999.9900 -.0289 999.9900 .1597 .4391 .3210 .6638 .5209 .4604 83 VAL 83 .9834 999.9900 .5873 999.9900 .7810 .7839 .5397 .6476 .6027 .7078 84 ALA 84 .7636 999.9900 999.9900 999.9900 .7881 .7758 .5521 .7039 .6406 .7019 85 SER 85 1.0911 999.9900 -.0289 999.9900 .6705 .5776 .4498 .6269 .5531 .5619 86 ASP 86 .9921 -.3515 999.9900 999.9900 .2628 .3011 .3996 .6333 .5359 .3873 87 TRP 87 -1.3140 1.2490 999.9900 999.9900 -.9146 -.3265 .3936 .5784 .5014 -.0015 88 ALA 88 -1.7252 999.9900 999.9900 999.9900 .8416 -.4418 .2815 .5721 .4510 -.0075 89 ILE 89 -1.4270 .6227 999.9900 999.9900 -.7199 -.5081 .2579 .4506 .3703 -.1631 90 GLN 90 -.5313 -1.6169 999.9900 1.3059 .0346 -.2019 -.1863 .5586 .2482 -.0726 91 ALA 91 -.7637 999.9900 999.9900 999.9900 -.0775 -.4206 .0478 .6545 .4017 -.0347 92 MET 92 -.1902 .6585 999.9900 .9587 -1.9874 -.1401 .5252 .2149 .3442 .0299 93 PRO 93 -2.6996 999.9900 999.9900 999.9900 .3519 -1.1738 -1.0202 .6394 -.0521 -.6821 94 THR 94 .4909 999.9900 .0483 999.9900 .8957 .4783 .0589 .5638 .3535 .4115 95 PHE 95 -.2457 .5589 999.9900 999.9900 .2172 .1768 -1.9497 .3584 -.6033 -.2122 96 MET 96 -.3206 .2906 999.9900 .9587 -.5376 .0978 -.9166 .2867 -.2147 -.0398 97 PHE 97 -.2457 .5510 999.9900 999.9900 -.0075 .0993 -2.2123 .3567 -.7137 -.3116 98 LEU 98 -.8032 -2.7185 999.9900 999.9900 -.5333 -1.3517 -1.6950 .0253 -.6915 -1.1449 99 LYS 99 -.6960 .7568 999.9900 .8261 .8457 .5117 -.3183 .4131 .1083 .3791 100 GLU 100 -1.4945 1.0525 999.9900 -1.0323 .4526 -.2554 .4825 .5080 .4974 -.0052 101 GLY 101 1.1139 999.9900 999.9900 999.9900 .5069 .8104 .5796 .6722 .6310 .7181 102 LYS 102 -.3543 1.1488 999.9900 .2495 .5850 .3757 .2647 .4751 .3874 .3741 103 ILE 103 -.8951 .6227 999.9900 999.9900 .3195 .0157 .4115 .6455 .5480 .2208 104 LEU 104 -2.1729 .5402 999.9900 999.9900 -2.5031 -1.3786 -.0056 .6170 .3576 -.7049 105 ASP 105 -.6293 -.5463 999.9900 999.9900 .2216 -.3180 -3.6970 .5688 -1.2086 -.8165 106 LYS 106 -.4160 .8596 999.9900 .7677 .8457 .5649 -.4435 .5929 .1610 .4249 107 VAL 107 .4077 999.9900 .5873 999.9900 .5521 .5157 -.1167 .5724 .2853 .4005 108 VAL 108 -.1306 999.9900 -.5532 999.9900 .1378 -.1820 .0652 .4289 .2773 -.0104 109 GLY 109 -1.0990 999.9900 999.9900 999.9900 -.2133 -.6562 .1991 .5623 .4009 -.1377 110 ALA 110 -1.4499 999.9900 999.9900 999.9900 -2.5165 -1.9832 -.5070 .4832 .0706 -.9976 111 LYS 111 -.1919 1.2989 999.9900 .5131 .2547 .4776 -.7355 .1307 -.2303 .2547 112 LYS 112 1.0429 -2.9005 999.9900 -.0770 -1.4057 -.6835 .3139 .2852 .2971 -.4026 113 ASP 113 1.3227 -1.6521 999.9900 999.9900 .7866 .1524 .6001 .5816 .5893 .3278 114 GLU 114 .6833 .6194 999.9900 1.1588 .6424 .7760 .5387 .6678 .6140 .7184 115 LEU 115 .9913 .3099 999.9900 999.9900 .0933 .4648 .4720 .5206 .5003 .4774 116 GLN 116 .7451 .4956 999.9900 1.3059 .6605 .8018 .5827 .6617 .6288 .7419 117 SER 117 1.1864 999.9900 -.0289 999.9900 .3088 .4888 .5646 .5950 .5823 .5252 118 THR 118 .7717 999.9900 .7650 999.9900 .1092 .5487 .4335 .5215 .4848 .5202 119 ILE 119 1.0115 .6227 999.9900 999.9900 .2717 .6353 .6045 .6016 .6028 .6224 120 ALA 120 .5364 999.9900 999.9900 999.9900 .9520 .7442 .5650 .6600 .6204 .6784 121 LYS 121 1.2214 .4277 999.9900 .4411 -.8987 .3266 .3495 .1739 .2471 .3080 122 HIS 122 .1567 -.2312 999.9900 999.9900 .2322 .0526 .5826 .5489 .5629 .2578 123 LEU 123 -1.4828 -2.3037 999.9900 999.9900 -.1229 -1.3031 .1310 .0567 .0877 -.7443 124 ALA 124 999.9900 999.9900 999.9900 999.9900 999.9900 .0000 .3910 .1164 .2341 .2537 Means: -.1609 -.0197 .0227 .4646 -.0007 .0017 -.0503 .4295 .2290 .0746 2.00 refined_18