1 GLY 1 999.9900 999.9900 999.9900 999.9900 .2296 .2296 -.5751 .5603 -.0074 .0716 2 SER 2 -.5989 999.9900 .6576 999.9900 .5215 .1934 -.0069 .5694 .3293 .2286 3 ASP 3 -.1859 -1.4542 999.9900 999.9900 .6310 -.3363 .5320 .3265 .4121 -.0301 4 PRO 4 .0235 999.9900 999.9900 999.9900 .1827 .1031 .4708 .5440 .5135 .3053 5 GLY 5 -.9159 999.9900 999.9900 999.9900 .2782 -.3188 .3518 .3680 .3608 .0205 6 PRO 6 .4698 999.9900 999.9900 999.9900 .2426 .3562 .5615 .6389 .6066 .4782 7 GLU 7 .6833 -1.7714 999.9900 -1.0323 -.1867 -.5768 .3793 .3803 .3799 -.2579 8 ALA 8 .5364 999.9900 999.9900 999.9900 -.1129 .2118 .6706 .6513 .6594 .4364 9 ALA 9 .9879 999.9900 999.9900 999.9900 .0817 .5348 .6170 .6634 .6441 .5875 10 ARG 10 .8469 .7238 999.9900 .7862 .5640 .7414 .5329 .5628 .5503 .6861 11 LEU 11 1.1349 .3419 999.9900 999.9900 -.0758 .4670 -.6017 .4279 -.0011 .2454 12 ARG 12 1.1353 1.0644 999.9900 .7862 .9385 .9421 .3605 .4235 .3973 .7849 13 PHE 13 1.2230 .1483 999.9900 999.9900 .2172 .5295 .4849 -.4062 -.0349 .3335 14 ARG 14 .6655 -.0184 999.9900 .1593 .5640 .3059 .4546 .6360 .5604 .3743 15 CYS 15 .5491 999.9900 .8629 999.9900 -.3261 .3620 .6203 .6163 .6179 .4645 16 PHE 16 -1.0508 -.0015 999.9900 999.9900 .5949 -.1525 .2891 .6460 .4973 .0955 17 HIS 17 -.4783 -3.1083 999.9900 999.9900 -.3908 -1.3258 -1.0260 .4326 -.1751 -.9141 18 TYR 18 -.1387 .5380 999.9900 999.9900 .7393 .3795 -1.3960 .0656 -.5434 -.0384 19 GLU 19 -.7442 -.5578 999.9900 -1.0323 .6424 -.4230 -1.3821 .5387 -.2617 -.4226 20 GLU 20 .3258 1.1195 999.9900 -1.0323 .6424 .2638 .2271 .5741 .4295 .3094 21 ALA 21 .5799 999.9900 999.9900 999.9900 .8018 .6908 .6120 .5495 .5755 .6358 22 THR 22 -.2485 999.9900 -.8810 999.9900 .0572 -.3574 -.0734 .3529 .1753 -.1586 23 GLY 23 -.9638 999.9900 999.9900 999.9900 -.9224 -.9431 .5493 -.1362 .1685 -.3683 24 PRO 24 -.4052 999.9900 999.9900 999.9900 -.6674 -.5363 .5020 .5578 .5345 -.0032 25 GLN 25 .9013 .2375 999.9900 1.3059 .7898 .8086 .6067 .4911 .5392 .7220 26 GLU 26 .8171 .5296 999.9900 .3501 -.1867 .3775 .4886 .4202 .4487 .4031 27 ALA 27 .5799 999.9900 999.9900 999.9900 .0817 .3308 .6218 .6374 .6309 .4802 28 LEU 28 .8475 .8847 999.9900 999.9900 .6486 .7936 .5041 .5517 .5318 .6873 29 ALA 29 .9879 999.9900 999.9900 999.9900 .0520 .5199 .6186 .6172 .6178 .5689 30 GLN 30 1.0381 -1.3908 999.9900 1.3059 .0346 .2469 .4200 .5570 .4999 .3275 31 LEU 31 1.1349 .6236 999.9900 999.9900 .9565 .9050 .6458 .6394 .6420 .8000 32 ARG 32 .9011 .7037 999.9900 .5548 .4837 .6396 -.0894 .6340 .3326 .5347 33 GLU 33 .8733 -.3719 999.9900 -1.0323 .1264 -.1011 .4798 .3039 .3772 .0632 34 LEU 34 1.1349 .8710 999.9900 999.9900 .5293 .8451 .6324 .5629 .5918 .7461 35 CYS 35 .8160 999.9900 .1296 999.9900 .5249 .4902 .5221 .5352 .5298 .5056 36 ARG 36 1.1353 -2.8571 999.9900 .1593 -.2445 -.3295 -.4012 -.0784 -.2129 -.3039 37 GLN 37 .4537 .8911 999.9900 2.7911 .6605 1.1991 -.0263 .4084 .2273 .8631 38 TRP 38 -2.2560 -1.9067 999.9900 999.9900 -.4740 -1.5456 .1154 -.4660 -.2237 -.9974 39 LEU 39 .6296 -.0645 999.9900 999.9900 .5787 .3812 .5206 .3395 .4150 .4008 40 ARG 40 -2.9267 1.1781 999.9900 .5548 -.0022 -.1282 .5812 .1021 .3017 .0060 41 PRO 41 .0709 999.9900 999.9900 999.9900 .4496 .2603 .5268 .1969 .3343 .3110 42 GLU 42 -.1289 -.1645 999.9900 -1.0323 .2101 -.2789 .2908 .3200 .3078 -.0841 43 VAL 43 -2.3613 999.9900 .1416 999.9900 -1.1891 -1.1363 .1212 .5605 .3775 -.5454 44 ARG 44 -.9440 1.1781 999.9900 .5548 .7064 .4100 -.4279 .5233 .1270 .3065 45 SER 45 -.4961 999.9900 -.0289 999.9900 .7982 .0911 .0844 .3132 .2179 .1342 46 LYS 46 .2805 1.1634 999.9900 .4411 -.1497 .4353 .3310 .4090 .3765 .4166 47 GLU 47 .6116 -.6022 999.9900 -1.0323 -.1261 -.2873 .6286 .2139 .3867 -.0511 48 GLN 48 .7370 -1.3908 999.9900 1.3059 .3348 .2467 .6233 .2686 .4164 .3131 49 MET 49 1.1168 .8879 999.9900 .9587 -.5376 .6064 .1098 .5900 .3900 .5209 50 LEU 50 .2355 -1.8410 999.9900 999.9900 -.3982 -.6679 -.3504 .3999 .0873 -.3908 51 GLU 51 .7157 .8793 999.9900 .3501 .2491 .5485 .5105 .5316 .5228 .5394 52 LEU 52 1.1349 .8730 999.9900 999.9900 .6926 .9001 .3603 .6900 .5526 .7502 53 LEU 53 .6509 -.6141 999.9900 999.9900 -1.0998 -.3543 -.3156 -.3078 -.3110 -.3373 54 VAL 54 .9834 999.9900 -.0276 999.9900 .4426 .4661 .4479 .3970 .4182 .4487 55 LEU 55 .8182 -2.3037 999.9900 999.9900 -.3368 -.6074 .3041 .3016 .3027 -.2433 56 GLU 56 .7157 -.6022 999.9900 -1.0323 .2865 -.1581 .3216 .5672 .4649 .0428 57 GLN 57 .9013 -.4358 999.9900 1.3059 .6605 .6080 .5467 .4694 .5016 .5747 58 PHE 58 1.2168 .8308 999.9900 999.9900 .2172 .7549 .6544 .6646 .6604 .7168 59 LEU 59 1.1349 .5402 999.9900 999.9900 .7949 .8233 .5388 .3704 .4405 .6758 60 GLY 60 -.2363 999.9900 999.9900 999.9900 -.0291 -.1327 .6500 .6639 .6577 .2621 61 ALA 61 .2107 999.9900 999.9900 999.9900 -.2694 -.0294 .6082 .6120 .6104 .2904 62 LEU 62 -.7094 .9108 999.9900 999.9900 .5293 .2436 .5756 .2900 .4090 .3193 63 PRO 63 .4197 999.9900 999.9900 999.9900 .2426 .3312 -.1344 .1434 .0276 .1678 64 PRO 64 -1.5682 999.9900 999.9900 999.9900 .5793 -.4945 .5309 .3217 .4089 -.0341 65 GLU 65 .8733 -1.1891 999.9900 -1.0323 .6899 -.1646 .4519 .0355 .2090 -.0285 66 ILE 66 1.0067 .6227 999.9900 999.9900 .2717 .6337 .5820 .6660 .6310 .6298 67 GLN 67 1.2265 .6816 999.9900 1.3059 .9038 1.0294 .6598 .6875 .6759 .9108 68 ALA 68 .9879 999.9900 999.9900 999.9900 .3801 .6840 .6721 .6910 .6831 .6828 69 ARG 69 1.0056 .1080 999.9900 1.0856 .7064 .7982 .6141 .5419 .5720 .7353 70 VAL 70 .1911 999.9900 1.0696 999.9900 .3189 .5265 -.1475 .5010 .2308 .3866 71 GLN 71 .4537 -1.4944 999.9900 1.3059 -.0576 .0519 -.1057 .4624 .2257 .0940 72 GLY 72 .9829 999.9900 999.9900 999.9900 .0351 .5090 .3511 .6377 .5103 .5017 73 GLN 73 -2.0516 -2.2325 999.9900 1.3059 -2.2865 -1.3162 .0811 .0547 .0657 -.8548 74 ARG 74 -2.9267 -2.8571 999.9900 .1593 .4407 -1.0049 .3785 -.8401 -.3324 -.7837 75 PRO 75 .4216 999.9900 999.9900 999.9900 .2426 .3321 .2188 .4364 .3457 .3298 76 GLY 76 .9055 999.9900 999.9900 999.9900 -.0291 .4382 -.2377 .5350 .1916 .2934 77 SER 77 .1980 999.9900 .3727 999.9900 -1.1621 -.1971 .1009 .1499 .1295 -.0681 78 PRO 78 -.3299 999.9900 999.9900 999.9900 -.0243 -.1771 .5321 .3806 .4437 .1396 79 GLU 79 .6833 1.0525 999.9900 -1.0323 .4218 .2813 -.2012 .6630 .3029 .2645 80 GLU 80 .8733 -.4584 999.9900 -1.0323 -.3984 -.2540 .1436 .4392 .3160 -.0722 81 ALA 81 .7636 999.9900 999.9900 999.9900 .9520 .8578 .5486 .6406 .6022 .7262 82 ALA 82 .5799 999.9900 999.9900 999.9900 .6390 .6095 .3009 .6097 .4810 .5324 83 ALA 83 .3637 999.9900 999.9900 999.9900 .5367 .4502 .3172 .4764 .4101 .4235 84 LEU 84 .8442 -3.3760 999.9900 999.9900 .3346 -.7324 .3836 -.3873 -.0661 -.4402 85 VAL 85 .5660 999.9900 .1416 999.9900 -.2503 .1524 .5594 .3013 .4088 .2636 86 ASP 86 1.1285 -.4551 999.9900 999.9900 -1.8780 -.4015 .4899 .4567 .4705 -.0516 87 GLY 87 -1.3427 999.9900 999.9900 999.9900 -.2990 -.8208 .3987 .6778 .5538 -.1413 88 LEU 88 -.4108 .8710 999.9900 999.9900 .6486 .3696 .2954 .4310 .3745 .3670 89 ARG 89 -2.0927 -.5468 999.9900 .1593 .5247 -.3592 .3841 .5217 .4644 -.1272 90 ARG 90 -2.9267 1.0644 999.9900 .1593 -.8847 -.4857 -.0972 .2335 .0957 -.3274 91 GLU 91 -.6163 -.0067 999.9900 -1.0323 .0814 -.3935 .1900 .3536 .2854 -.1717 92 PRO 92 -.7236 999.9900 999.9900 999.9900 .6931 -.0153 .6597 .5479 .5944 .2942 93 GLY 93 .4395 999.9900 999.9900 999.9900 -.2551 .0922 -.0051 .5981 .3300 .1943 94 GLY 94 999.9900 999.9900 999.9900 999.9900 999.9900 .0000 .3470 .4740 .4014 .4105 95 GLY 301 999.9900 999.9900 999.9900 999.9900 .8277 .8277 -.1626 .6457 .2993 .4369 96 SER 302 -.5665 999.9900 -.0289 999.9900 -.0193 -.2049 .2307 .5298 .4052 .0292 97 ASP 303 -1.5723 -.3515 999.9900 999.9900 .8104 -.3711 .6419 .5291 .5761 .0115 98 PRO 304 -1.3449 999.9900 999.9900 999.9900 .4949 -.4250 .5026 .6400 .5827 .0732 99 GLY 305 -1.2283 999.9900 999.9900 999.9900 .4101 -.4091 .2056 .5126 .3761 -.0250 100 PRO 306 .4523 999.9900 999.9900 999.9900 .4949 .4736 .6761 .5347 .5936 .5395 101 GLU 307 1.0761 -.3402 999.9900 -1.0323 .6424 .0865 .5976 .6546 .6309 .2664 102 ALA 308 .6496 999.9900 999.9900 999.9900 .0817 .3657 .5921 .6586 .6309 .4955 103 ALA 309 .9879 999.9900 999.9900 999.9900 .4419 .7149 .6295 .6642 .6497 .6809 104 ARG 310 .8469 .8164 999.9900 .1593 .7064 .5377 .5356 .6427 .5981 .5524 105 LEU 311 1.1349 .3419 999.9900 999.9900 .1315 .5361 -.2300 .4735 .1804 .3704 106 ARG 312 1.0056 .7735 999.9900 .7862 .2455 .7194 .4694 .3377 .3926 .6291 107 PHE 313 1.2230 .1483 999.9900 999.9900 .2815 .5509 .4600 -.2379 .0529 .3750 108 ARG 314 .6655 -1.0274 999.9900 .5548 .0662 .1628 .5201 .5258 .5234 .2657 109 CYS 315 .3033 999.9900 .1296 999.9900 .5249 .3193 .5836 .6734 .6360 .4430 110 PHE 316 -1.0508 -.0015 999.9900 999.9900 .2815 -.2569 .0925 .6739 .4316 -.0009 111 HIS 317 -.3517 -3.1083 999.9900 999.9900 -1.6368 -1.6989 -1.4370 .2994 -.4241 -1.2469 112 TYR 318 -.1387 -.2298 999.9900 999.9900 .3421 -.0088 -1.5432 -.2304 -.7774 -.3600 113 GLU 319 -.7635 -.4402 999.9900 -1.0323 .0814 -.5386 -.7230 .2732 -.1419 -.4341 114 GLU 320 .6116 1.0525 999.9900 -1.0323 .3568 .2471 .5119 .4010 .4472 .3169 115 ALA 321 .5799 999.9900 999.9900 999.9900 .5367 .5583 .6266 .5050 .5557 .5620 116 THR 322 -.2485 999.9900 -.8810 999.9900 .6112 -.1728 .1642 .4034 .3038 .0099 117 GLY 323 -1.0150 999.9900 999.9900 999.9900 -.1350 -.5750 .5505 .1719 .3402 -.1069 118 PRO 324 -.4052 999.9900 999.9900 999.9900 -.0243 -.2148 .4538 .5730 .5233 .1493 119 GLN 325 .9732 .2375 999.9900 1.3059 .6605 .7943 .6718 .3692 .4953 .7030 120 GLU 326 .5470 .5296 999.9900 .3501 .4218 .4621 .3257 .5513 .4573 .4543 121 ALA 327 .5799 999.9900 999.9900 999.9900 -.6283 -.0242 .6550 .6785 .6687 .3213 122 LEU 328 .8475 .8847 999.9900 999.9900 .7348 .8223 .6120 .5011 .5473 .7160 123 ALA 329 .7636 999.9900 999.9900 999.9900 .0817 .4226 .5387 .5173 .5262 .4753 124 GLN 330 1.0381 -2.2325 999.9900 1.3059 .5636 .1688 .5336 .5669 .5530 .2959 125 LEU 331 .8182 .9108 999.9900 999.9900 .9565 .8952 .5334 .5908 .5669 .7619 126 ARG 332 1.1353 .7037 999.9900 .1593 -.0022 .4311 -.1016 .5795 .2957 .3762 127 GLU 333 .7157 -.3719 999.9900 -1.0323 .2101 -.1196 .5774 -.2486 .0955 -.0249 128 LEU 334 .9913 .8710 999.9900 999.9900 .9730 .9451 .6180 .6334 .6269 .8173 129 CYS 335 1.0802 999.9900 .1296 999.9900 .5249 .5782 .3789 .5427 .4745 .5313 130 ARG 336 .6655 -2.3766 999.9900 .1593 .4837 -.1818 -.0780 .0228 -.0192 -.1377 131 GLN 337 .4537 1.1250 999.9900 1.3059 .0346 .7298 -.1140 .3907 .1804 .5326 132 TRP 338 -2.7772 -1.6686 999.9900 999.9900 .2792 -1.3889 .0385 -.4953 -.2728 -.9247 133 LEU 339 .6296 -.0645 999.9900 999.9900 .4227 .3292 .5338 .3467 .4247 .3736 134 ARG 340 -2.5097 1.0644 999.9900 1.0856 .4837 .2419 .4528 .1364 .2682 .2569 135 PRO 341 .0709 999.9900 999.9900 999.9900 .7944 .4326 -.0890 .1962 .0774 .2431 136 GLU 342 -.1289 -.3402 999.9900 -1.0323 .2101 -.3228 .3160 .0878 .1829 -.1479 137 VAL 343 -2.3613 999.9900 .7395 999.9900 -.2503 -.6241 .1210 .5780 .3876 -.2346 138 ARG 344 -.4343 1.1781 999.9900 .7862 .7064 .6045 -.2368 .6028 .2530 .4841 139 SER 345 -1.1635 999.9900 .3727 999.9900 -.5437 -.4448 -.2012 .4187 .1604 -.2234 140 LYS 346 .9451 1.1634 999.9900 .7496 -1.2036 .4808 .4747 .1739 .2992 .4361 141 GLU 347 .8733 -.9977 999.9900 -1.0323 -.7952 -.4880 .3965 -1.0582 -.4521 -.4356 142 GLN 348 1.2265 -.5355 999.9900 1.3059 .0346 .5079 .4483 .1146 .2537 .4324 143 MET 349 1.1168 .8879 999.9900 .9587 -.5376 .6064 .1969 .6124 .4393 .5392 144 LEU 350 .2355 -1.8410 999.9900 999.9900 -.2242 -.6099 -.1265 .4516 .2107 -.3009 145 GLU 351 1.0761 .8793 999.9900 .3501 .6899 .7488 .4754 .5430 .5148 .6690 146 LEU 352 .8786 .8730 999.9900 999.9900 .6486 .8000 .2999 .6110 .4814 .6622 147 LEU 353 -.0169 -.6141 999.9900 999.9900 -1.3910 -.6740 -.5266 -.3987 -.4520 -.5895 148 VAL 354 .8065 999.9900 .3968 999.9900 .6025 .6019 .3749 .2890 .3248 .4939 149 LEU 355 .8182 -2.3037 999.9900 999.9900 -.2242 -.5699 .2873 .2487 .2648 -.2347 150 GLU 356 .7157 -.6022 999.9900 -1.0323 .2101 -.1772 .3510 .5474 .4656 .0316 151 GLN 357 .9013 -.4358 999.9900 1.3059 .5113 .5707 .3459 .6137 .5021 .5404 152 PHE 358 1.2168 .5389 999.9900 999.9900 .7573 .8377 .6162 .6859 .6569 .7630 153 LEU 359 1.1349 .5402 999.9900 999.9900 .8331 .8361 .4501 .4929 .4751 .6902 154 GLY 360 -.4135 999.9900 999.9900 999.9900 .2296 -.0920 .6218 .6625 .6444 .2751 155 ALA 361 .5364 999.9900 999.9900 999.9900 -.1129 .2118 .6536 .6343 .6423 .4279 156 LEU 362 -1.0000 .8710 999.9900 999.9900 -.0308 -.0533 .5549 .0130 .2388 .0816 157 PRO 363 .4197 999.9900 999.9900 999.9900 .6931 .5564 .2278 .1368 .1747 .3693 158 PRO 364 -1.2813 999.9900 999.9900 999.9900 .4021 -.4396 .4442 .5581 .5106 .0308 159 GLU 365 .8733 -.4402 999.9900 .3501 1.0761 .4648 .4915 .5244 .5107 .4792 160 ILE 366 .6852 .6227 999.9900 999.9900 .4089 .5723 .4229 .5673 .5071 .5414 161 GLN 367 1.2265 .6816 999.9900 1.3059 .7055 .9799 .4958 .5837 .5471 .8332 162 ALA 368 .8001 999.9900 999.9900 999.9900 .4419 .6210 .4959 .6629 .5933 .6002 163 ARG 369 1.0056 .1897 999.9900 .7862 .8581 .7251 .5411 .5785 .5629 .6779 164 VAL 370 .7683 999.9900 .8662 999.9900 -.5257 .3696 -.1560 .3155 .1190 .2537 165 GLN 371 .7451 -2.2325 999.9900 1.3059 .7486 .1418 .3096 .3134 .3118 .1983 166 GLY 372 .7290 999.9900 999.9900 999.9900 .9364 .8327 .4384 .4634 .4523 .6418 167 GLN 373 -.6030 -1.7668 999.9900 1.3059 .7486 -.0788 .0866 -.0923 -.0178 -.0535 168 ARG 374 -2.5097 -1.0788 999.9900 .1593 .5247 -.5490 .0866 .2710 .1942 -.3411 169 PRO 375 -1.6571 999.9900 999.9900 999.9900 .7618 -.4476 .1254 .5890 .3958 -.0452 170 GLY 376 .9055 999.9900 999.9900 999.9900 -1.1231 -.1088 .1054 .6545 .4105 .1356 171 SER 377 -.0526 999.9900 -.7153 999.9900 -1.9795 -.9158 .1449 .0607 .0958 -.5084 172 PRO 378 -.3299 999.9900 999.9900 999.9900 -.0243 -.1771 .5322 .1998 .3383 .0944 173 GLU 379 .6833 1.2631 999.9900 -1.0323 -.1867 .1818 .4886 .5111 .5017 .2878 174 GLU 380 .8733 -.4584 999.9900 -1.0323 .3899 -.0569 .4431 .4117 .4248 .1045 175 ALA 381 .6648 999.9900 999.9900 999.9900 .7458 .7053 .5007 .5978 .5573 .6273 176 ALA 382 .8241 999.9900 999.9900 999.9900 .3801 .6021 .1782 .6318 .4428 .5036 177 ALA 383 .7636 999.9900 999.9900 999.9900 .9520 .8578 .2166 .5222 .3949 .6136 178 LEU 384 1.1349 -3.3760 999.9900 999.9900 .2381 -.6677 .5067 -.4993 -.0801 -.3991 179 VAL 385 .5660 999.9900 -.0276 999.9900 .7810 .4398 .4552 .1692 .2883 .3888 180 ASP 386 1.1285 -.4801 999.9900 999.9900 -.5661 .0274 .6561 .5623 .6014 .2601 181 GLY 387 -1.0419 999.9900 999.9900 999.9900 .6270 -.2075 .5714 .7014 .6436 .2144 182 LEU 388 .0401 .8730 999.9900 999.9900 .7753 .5628 .3482 .5814 .4843 .5236 183 ARG 389 -1.6758 -.4122 999.9900 .1593 .4407 -.2657 .5972 .6148 .6075 -.0167 184 ARG 390 -2.9267 .8761 999.9900 .1593 .1299 -.3204 .2996 .5781 .4621 -.1035 185 GLU 391 -.4497 .4305 999.9900 -1.0323 -1.5390 -.6476 .5094 .5299 .5214 -.2585 186 PRO 392 .6201 999.9900 999.9900 999.9900 .2426 .4314 .1231 .2390 .1907 .3062 187 GLY 393 -.5849 999.9900 999.9900 999.9900 .6270 .0210 -.7084 .0870 -.2665 -.1448 188 GLY 394 999.9900 999.9900 999.9900 999.9900 999.9900 .0000 -.4362 .5863 .0750 .0750 Means: .1808 -.1907 .1710 .2924 .1963 .1326 .2822 .3963 .3485 .2125 2.00 refined_4