1 GLY 1 999.9900 999.9900 999.9900 999.9900 .8277 .8277 .1582 .6168 .3875 .5342 2 SER 2 -1.2119 999.9900 -.7153 999.9900 .1994 -.5759 -.2181 .6022 .2604 -.2687 3 ASP 3 -.6293 -.5889 999.9900 999.9900 .5431 -.2250 .4619 .2952 .3647 .0164 4 PRO 4 .4216 999.9900 999.9900 999.9900 .8563 .6389 .2373 .5390 .4133 .5135 5 GLY 5 -.5702 999.9900 999.9900 999.9900 .5943 .0120 -.2280 .3773 .1082 .0433 6 PRO 6 .6171 999.9900 999.9900 999.9900 -.5244 .0464 .4986 .4015 .4419 .2482 7 GLU 7 .1185 -.4402 999.9900 -1.0323 .7127 -.1603 .4866 .3865 .4282 .0386 8 ALA 8 .5364 999.9900 999.9900 999.9900 .6390 .5877 .5875 .6545 .6266 .6044 9 ALA 9 .6648 999.9900 999.9900 999.9900 .6390 .6519 .6139 .6699 .6466 .6469 10 ARG 10 1.1353 .8024 999.9900 .6901 .8581 .8352 .6549 .6080 .6275 .7770 11 LEU 11 .2902 .3419 999.9900 999.9900 .6926 .4416 -.1634 .4591 .1997 .3241 12 ARG 12 1.1353 1.0644 999.9900 .1593 .5640 .6165 .4799 .5849 .5411 .5924 13 PHE 13 1.2230 -.2975 999.9900 999.9900 -1.2178 -.0974 .1414 .3216 .2466 .0342 14 ARG 14 -.0126 .7037 999.9900 .5548 -.2445 .3112 .4871 .1833 .3099 .3181 15 CYS 15 .1379 999.9900 .1296 999.9900 .4013 .2229 .4924 .6649 .5930 .3652 16 PHE 16 -.8057 .7639 999.9900 999.9900 .5949 .1844 -.1734 .6184 .2885 .1996 17 HIS 17 -.3517 -.3484 999.9900 999.9900 -.6493 -.4498 -1.2460 .3358 -.3233 -.4519 18 TYR 18 -.1387 .2264 999.9900 999.9900 .2769 .1215 -1.2557 .2647 -.3688 -.1253 19 GLU 19 -1.1136 -.8834 999.9900 .3501 .7127 -.2335 -.6067 .1438 -.1689 -.2328 20 GLU 20 .6116 1.0525 999.9900 -1.0323 .5923 .3060 .6417 .2894 .4362 .3592 21 ALA 21 .9879 999.9900 999.9900 999.9900 -.1879 .4000 .6023 .4668 .5232 .4673 22 THR 22 .0584 999.9900 -.8810 999.9900 .4476 -.1250 .1915 .4665 .3519 .0566 23 GLY 23 -.5702 999.9900 999.9900 999.9900 -.0631 -.3166 .6765 .1361 .3763 .0448 24 PRO 24 -1.1138 999.9900 999.9900 999.9900 -.6674 -.8906 .3166 .5754 .4675 -.2223 25 GLN 25 1.2265 .2375 999.9900 1.3059 .6605 .8576 .6464 .4495 .5316 .7544 26 GLU 26 .6833 .5296 999.9900 -1.0323 -.1261 .0136 .5036 .4220 .4560 .1633 27 ALA 27 .9879 999.9900 999.9900 999.9900 .0817 .5348 .7009 .6795 .6884 .6125 28 LEU 28 1.1349 .8847 999.9900 999.9900 .8331 .9509 .5719 .5772 .5750 .8004 29 ALA 29 .8001 999.9900 999.9900 999.9900 .4999 .6500 .4479 .6187 .5475 .5917 30 GLN 30 .6461 1.0195 999.9900 1.3059 .3348 .8266 .1854 .2457 .2205 .6229 31 LEU 31 .9913 .6236 999.9900 999.9900 .3648 .6599 .4311 .5142 .4796 .5850 32 ARG 32 .8469 -.0419 999.9900 1.0005 -.0022 .5608 -.2451 .2975 .0714 .4080 33 GLU 33 .8733 -.3719 999.9900 -1.0323 .4526 -.0196 .6177 .1485 .3440 .1146 34 LEU 34 .9913 .8710 999.9900 999.9900 .0933 .6519 .6595 .5770 .6114 .6384 35 CYS 35 1.4696 999.9900 .1296 999.9900 1.0610 .8867 .4471 .5552 .5102 .7325 36 ARG 36 1.1353 -2.3766 999.9900 .1593 -.0022 -.1850 .1497 .2226 .1922 -.0789 37 GLN 37 .4537 .8911 999.9900 1.3059 .7486 .8498 .0637 .5312 .3364 .6657 38 TRP 38 -2.2560 -.7344 999.9900 999.9900 .4467 -.8479 .0969 -.3663 -.1733 -.5626 39 LEU 39 -.8032 -2.7185 999.9900 999.9900 .5787 -.9810 .3520 -.4346 -.1069 -.6051 40 ARG 40 -2.9267 .6306 999.9900 .6901 .3956 -.1041 .6614 .2992 .4501 .0629 41 PRO 41 -.1156 999.9900 999.9900 999.9900 -.1935 -.1545 .5011 .5318 .5190 .1810 42 GLU 42 .0765 -.9977 999.9900 -1.0323 .7127 -.3102 .4333 .2331 .3165 -.0957 43 VAL 43 -1.7692 999.9900 .1416 999.9900 -.1376 -.5884 .6088 .4500 .5162 -.1413 44 ARG 44 -.7709 1.1781 999.9900 .1593 .7064 .2864 .3530 .4512 .4103 .3195 45 SER 45 -.4961 999.9900 .6576 999.9900 .7781 .3132 .2540 .3928 .3349 .3173 46 LYS 46 1.0429 .9683 999.9900 -.4035 .7460 .3900 .3993 .0465 .1935 .3423 47 GLU 47 .8604 .7809 999.9900 -1.0323 .7127 .3304 .5358 .3667 .4372 .3707 48 GLN 48 .9732 .5350 999.9900 1.3059 .6605 .8686 .5293 .6019 .5716 .7676 49 MET 49 .8064 .4073 999.9900 .9587 -1.2625 .2275 .2113 .5857 .4297 .2845 50 LEU 50 .8182 -1.6462 999.9900 999.9900 .9730 .0483 -.0317 .3658 .2001 .0958 51 GLU 51 .7157 .6687 999.9900 -1.0323 .3568 .1772 .6127 .5838 .5959 .3176 52 LEU 52 1.1349 .8730 999.9900 999.9900 .2381 .7487 .2303 .6978 .5030 .6348 53 LEU 53 -.0169 -.6141 999.9900 999.9900 -.7775 -.4695 .2876 .2124 .2437 -.1817 54 VAL 54 1.0462 999.9900 .7395 999.9900 .2853 .6903 .4814 .5144 .5006 .6133 55 LEU 55 .8182 .5315 999.9900 999.9900 .7949 .7149 .6448 .4964 .5582 .6572 56 GLU 56 .7157 .6687 999.9900 -1.0323 .0339 .0965 .2766 .5524 .4374 .2025 57 GLN 57 .6461 -2.6982 999.9900 2.7911 .1963 .2338 .3564 .4780 .4273 .2949 58 PHE 58 1.2168 .8308 999.9900 999.9900 .4513 .8330 .5878 .6479 .6228 .7469 59 LEU 59 1.1349 -.9358 999.9900 999.9900 .9730 .3907 .3036 .2138 .2512 .3379 60 GLY 60 -.4135 999.9900 999.9900 999.9900 -.1733 -.2934 .5352 .6536 .6010 .1505 61 ALA 61 .8001 999.9900 999.9900 999.9900 -1.1070 -.1535 .5140 .6032 .5660 .2026 62 LEU 62 -.7094 .9108 999.9900 999.9900 -.5333 -.1107 .6056 .1493 .3394 .0846 63 PRO 63 .5449 999.9900 999.9900 999.9900 -.0243 .2603 .4213 .0885 .2272 .2576 64 PRO 64 .0235 999.9900 999.9900 999.9900 .7944 .4089 .4748 .5949 .5448 .4719 65 GLU 65 .5470 -.1645 999.9900 -1.0323 .3899 -.0650 .3828 .4536 .4241 .0961 66 ILE 66 .6852 .6227 999.9900 999.9900 .4089 .5723 .5271 .6301 .5872 .5748 67 GLN 67 1.2265 .6816 999.9900 1.3059 .6605 .9686 .6198 .5673 .5892 .8436 68 ALA 68 .8001 999.9900 999.9900 999.9900 .7458 .7729 .6758 .6474 .6592 .7173 69 ARG 69 .3778 .0264 999.9900 .1593 .6379 .2721 .6949 .4708 .5641 .3609 70 VAL 70 .7683 999.9900 .5873 999.9900 .5258 .6272 -.0815 .1826 .0726 .3965 71 GLN 71 -.0629 -1.3011 999.9900 1.3059 .7898 .1829 .4755 -.3010 .0226 .1510 72 GLY 72 -.6152 999.9900 999.9900 999.9900 .0351 -.2900 .6218 .6186 .6200 .1651 73 GLN 73 -.3431 -.5355 999.9900 1.3059 -1.6155 -.2971 .3395 .1034 .2018 -.1242 74 ARG 74 -2.9267 .1897 999.9900 .1593 .7064 -.3424 .6082 .2935 .4246 -.1158 75 PRO 75 .6171 999.9900 999.9900 999.9900 .7618 .6895 .3191 .5411 .4486 .5598 76 GLY 76 .9055 999.9900 999.9900 999.9900 .7883 .8469 .5707 .6382 .6082 .7257 77 SER 77 .0280 999.9900 .3727 999.9900 .8922 .4309 .5069 .4501 .4738 .4500 78 PRO 78 -.3299 999.9900 999.9900 999.9900 .4949 .0825 .6080 .3949 .4837 .2920 79 GLU 79 .8733 1.2230 999.9900 -1.0323 .2491 .3283 -.2524 .6391 .2677 .2833 80 GLU 80 .5470 -.3559 999.9900 -1.0323 -.7952 -.4091 -.4491 .4697 .0869 -.2693 81 ALA 81 .8241 999.9900 999.9900 999.9900 .6390 .7316 .5960 .6356 .6191 .6737 82 ALA 82 .5799 999.9900 999.9900 999.9900 .4617 .5208 -.0226 .6458 .3673 .4162 83 ALA 83 .7636 999.9900 999.9900 999.9900 .6390 .7013 .6385 .5349 .5781 .6440 84 LEU 84 .8442 -3.3760 999.9900 999.9900 .5787 -.6510 .1823 -.7466 -.3596 -.5035 85 VAL 85 .5660 999.9900 .1416 999.9900 .2853 .3310 .7005 .4534 .5564 .4294 86 ASP 86 1.1359 -.3515 999.9900 999.9900 -.7687 .0052 .6431 .5367 .5810 .2391 87 GLY 87 -1.5291 999.9900 999.9900 999.9900 .4101 -.5595 .5841 .6510 .6212 .0290 88 LEU 88 .4996 .8710 999.9900 999.9900 .7753 .7153 .4851 .5279 .5101 .6318 89 ARG 89 -.8233 -.0184 999.9900 .9503 .2455 .2609 .3555 .4042 .3839 .2949 90 ARG 90 -2.9267 .5691 999.9900 .1593 -.3418 -.4762 .1192 .3264 .2401 -.2765 91 GLU 91 -.4497 -.3402 999.9900 -1.0323 .0814 -.4352 .5453 .2567 .3769 -.1565 92 PRO 92 -3.5209 999.9900 999.9900 999.9900 -.1935 -1.8572 .5262 .4450 .4789 -.6858 93 GLY 93 -1.5840 999.9900 999.9900 999.9900 .2782 -.6529 .1644 .6889 .4558 -.1131 94 GLY 94 999.9900 999.9900 999.9900 999.9900 999.9900 .0000 .3996 .4148 .4061 .4072 95 GLY 301 999.9900 999.9900 999.9900 999.9900 .9364 .9364 .3952 .6892 .5632 .6736 96 SER 302 -.8292 999.9900 .6576 999.9900 .5215 .1166 .1497 .5226 .3672 .2044 97 ASP 303 -.7799 -.3623 999.9900 999.9900 -.3226 -.4883 .4713 .3524 .4020 -.1282 98 PRO 304 -.1497 999.9900 999.9900 999.9900 .6931 .2717 .6124 .5584 .5809 .4285 99 GLY 305 -1.7079 999.9900 999.9900 999.9900 .8016 -.4532 .4597 .3828 .4170 -.0159 100 PRO 306 .4698 999.9900 999.9900 999.9900 .1827 .3263 .6176 .5143 .5573 .4461 101 GLU 307 1.0761 -.5578 999.9900 -1.0323 .7127 .0496 .6582 .6786 .6701 .2559 102 ALA 308 .6496 999.9900 999.9900 999.9900 -.6283 .0106 .5091 .6333 .5816 .2909 103 ALA 309 .6648 999.9900 999.9900 999.9900 .4419 .5534 .6299 .5991 .6119 .5839 104 ARG 310 1.1353 .7078 999.9900 .1593 -1.7309 .0862 -.0076 .5185 .2993 .1345 105 LEU 311 .8475 .5315 999.9900 999.9900 .4774 .6188 -.1084 .1671 .0523 .3830 106 ARG 312 .1188 .6306 999.9900 .5548 .8581 .5434 .4804 .4407 .4572 .5198 107 PHE 313 1.1962 .0059 999.9900 999.9900 -1.2178 -.0052 -.2505 -.1608 -.1982 -.0854 108 ARG 314 -.5614 -1.7413 999.9900 .1593 .4407 -.3087 .5219 .2987 .3917 -.1032 109 CYS 315 -1.3337 999.9900 .1296 999.9900 -.0920 -.4320 .5561 .5999 .5816 -.0280 110 PHE 316 -1.0508 .7639 999.9900 999.9900 -.7419 -.3429 .3751 .6263 .5216 -.0055 111 HIS 317 -.5497 -.0777 999.9900 999.9900 -.3908 -.3394 -1.0707 .0377 -.4241 -.4102 112 TYR 318 -.5013 -.2298 999.9900 999.9900 .6984 -.0109 -2.0221 .1916 -.7307 -.3726 113 GLU 319 -.7347 -.7281 999.9900 -1.0323 -.1867 -.6705 -.5471 .1064 -.1659 -.5204 114 GLU 320 .4426 1.1195 999.9900 -1.0323 1.0761 .4015 .5421 .5361 .5386 .4474 115 ALA 321 .8001 999.9900 999.9900 999.9900 -.7624 .0188 .5833 .4254 .4912 .2616 116 THR 322 -.1023 999.9900 -.8810 999.9900 .7246 -.0863 .4420 .4770 .4625 .1321 117 GLY 323 -1.0150 999.9900 999.9900 999.9900 -.5578 -.7864 .5297 .2880 .3954 -.1888 118 PRO 324 -.4052 999.9900 999.9900 999.9900 .2426 -.0813 .3280 .5912 .4815 .1891 119 GLN 325 .9013 .2375 999.9900 1.3059 .5636 .7521 .5140 .4767 .4922 .6665 120 GLU 326 .8171 .5296 999.9900 -1.0323 -.1867 .0319 .4505 .4302 .4387 .1681 121 ALA 327 .8241 999.9900 999.9900 999.9900 .0520 .4380 .6539 .6878 .6737 .5544 122 LEU 328 .8786 .8847 999.9900 999.9900 .8331 .8655 .5671 .4726 .5120 .7272 123 ALA 329 .9879 999.9900 999.9900 999.9900 .4617 .7248 .4486 .5685 .5186 .6167 124 GLN 330 .6461 -.1114 999.9900 1.3059 .7898 .6576 .4098 .3058 .3491 .5577 125 LEU 331 .8182 .9108 999.9900 999.9900 .5787 .7693 .4212 .3929 .4047 .6244 126 ARG 332 1.1353 -.0184 999.9900 .5548 -.4506 .3552 .4490 .3289 .3789 .3648 127 GLU 333 .8733 -.4964 999.9900 -1.0323 .0339 -.1554 .5604 .3816 .4561 .0534 128 LEU 334 1.1349 .8710 999.9900 999.9900 .3942 .8000 .6484 .6582 .6541 .7413 129 CYS 335 1.4696 999.9900 .1296 999.9900 .4013 .6668 .5358 .5052 .5179 .6083 130 ARG 336 .8469 -1.7413 999.9900 .1593 -.4506 -.2053 .0111 .1838 .1118 -.1188 131 GLN 337 -.0765 1.2376 999.9900 1.3059 .5636 .7576 .3305 .5817 .4770 .6571 132 TRP 338 -2.2560 -.7344 999.9900 999.9900 .4467 -.8479 .2990 -.0655 .0863 -.4621 133 LEU 339 -.0169 -2.7185 999.9900 999.9900 -.7775 -1.1710 .4653 -.3002 .0188 -.6695 134 ARG 340 -2.9267 .6306 999.9900 .1593 .5640 -.2827 .4489 .3559 .3947 -.0869 135 PRO 341 -.6976 999.9900 999.9900 999.9900 .4949 -.1014 .1050 .5657 .3738 .1170 136 GLU 342 .0765 .4305 999.9900 -1.0323 -.7952 -.3301 .1912 .5945 .4265 -.0891 137 VAL 343 -1.6906 999.9900 -.5532 999.9900 .5258 -.5726 .4789 .5673 .5305 -.1343 138 ARG 344 -.6106 1.0644 999.9900 1.3169 -.1565 .5862 -.2760 .5218 .1894 .4539 139 SER 345 -.9779 999.9900 -.0289 999.9900 -.5437 -.5168 .0995 .4139 .2829 -.2074 140 LYS 346 1.0429 -2.9005 999.9900 -.4035 .1791 -.4971 -.5701 .2036 -.1188 -.4074 141 GLU 347 .7157 .8034 999.9900 .3501 .6424 .6279 .5149 .1610 .3085 .5313 142 GLN 348 .3572 .2115 999.9900 1.3059 .5636 .6095 .6415 .5469 .5863 .6044 143 MET 349 1.1168 .8879 999.9900 .9587 -.5376 .6064 .3320 .5781 .4756 .5560 144 LEU 350 1.1349 -1.6462 999.9900 999.9900 .6926 .0604 .2301 .3381 .2931 .1499 145 GLU 351 .7157 -.6497 999.9900 -1.0323 .5923 -.0935 .5206 .6808 .6140 .1379 146 LEU 352 1.1349 .8730 999.9900 999.9900 -.2242 .5945 .3346 .6674 .5287 .5571 147 LEU 353 -.0169 -.6141 999.9900 999.9900 -.7775 -.4695 .2778 .2011 .2331 -.1859 148 VAL 354 1.0462 999.9900 .8055 999.9900 -.2503 .5338 .6155 .5537 .5795 .5541 149 LEU 355 .8182 .5563 999.9900 999.9900 .9565 .7770 .6822 .4932 .5720 .7013 150 GLU 356 .7157 .6194 999.9900 -1.0323 .1264 .1073 .2435 .4796 .3812 .1921 151 GLN 357 .6461 -2.6982 999.9900 3.6599 -.0576 .3875 .5001 .4542 .4733 .4174 152 PHE 358 1.2168 .8308 999.9900 999.9900 .9272 .9916 .6575 .6455 .6505 .8556 153 LEU 359 1.1349 .5236 999.9900 999.9900 .4774 .7120 .4140 .4108 .4121 .5921 154 GLY 360 -.4135 999.9900 999.9900 999.9900 -.1733 -.2934 .6504 .6612 .6564 .1812 155 ALA 361 .2107 999.9900 999.9900 999.9900 -.6283 -.2088 .6548 .6407 .6466 .2195 156 LEU 362 -.5813 .9108 999.9900 999.9900 -.4635 -.0447 .5306 .2776 .3830 .1348 157 PRO 363 .6201 999.9900 999.9900 999.9900 .4949 .5575 .4592 .2379 .3301 .4530 158 PRO 364 -1.2813 999.9900 999.9900 999.9900 .4496 -.4158 .5508 .5339 .5409 .0633 159 GLU 365 .5470 -.1645 999.9900 -1.0323 .6899 .0100 .4876 .5624 .5312 .1817 160 ILE 366 .6852 .6227 999.9900 999.9900 1.0081 .7720 .5362 .5645 .5527 .6833 161 GLN 367 1.2265 .6816 999.9900 1.3059 .6605 .9686 .6061 .5620 .5804 .8404 162 ALA 368 .8001 999.9900 999.9900 999.9900 .4999 .6500 .5456 .6251 .5920 .6177 163 ARG 369 1.1353 .3427 999.9900 1.3169 .4407 .9105 .5427 .6657 .6144 .8230 164 VAL 370 .3707 999.9900 .7395 999.9900 -1.8525 -.2475 .0222 .3353 .2048 -.0770 165 GLN 371 1.0064 -1.3011 999.9900 1.3059 .6605 .4179 .4458 .2357 .3233 .3922 166 GLY 372 .9829 999.9900 999.9900 999.9900 .6270 .8049 .5737 .6273 .6034 .7027 167 GLN 373 -1.0957 -.5355 999.9900 1.3059 -2.2865 -.6530 .4046 .3376 .3655 -.3116 168 ARG 374 -2.9267 .1897 999.9900 .1593 .9385 -.2960 .2976 .1404 .2059 -.1488 169 PRO 375 -1.6571 999.9900 999.9900 999.9900 .8563 -.4004 .4117 .6043 .5240 .0538 170 GLY 376 .6263 999.9900 999.9900 999.9900 -.5578 .0343 .6788 .6952 .6879 .3606 171 SER 377 -.5771 999.9900 -.0289 999.9900 -.7427 -.4496 .4104 .3318 .3645 -.1213 172 PRO 378 -.8433 999.9900 999.9900 999.9900 .8563 .0065 .5516 .3110 .4113 .2189 173 GLU 379 .6833 1.1195 999.9900 -1.0323 -1.0906 -.0800 .5786 .4480 .5024 .1177 174 GLU 380 .8733 -.2267 999.9900 -1.0323 .2865 -.0248 .3014 .5384 .4397 .1234 175 ALA 381 .9879 999.9900 999.9900 999.9900 .7881 .8880 .6379 .6689 .6560 .7707 176 ALA 382 .5799 999.9900 999.9900 999.9900 .7881 .6840 .2173 .6258 .4556 .5528 177 ALA 383 .7636 999.9900 999.9900 999.9900 .8152 .7894 .4135 .5113 .4705 .6259 178 LEU 384 .8442 -3.3760 999.9900 999.9900 .6258 -.6353 .0319 -1.1496 -.6573 -.6047 179 VAL 385 .3707 999.9900 -.0276 999.9900 .2853 .2095 .6777 .3605 .4927 .3333 180 ASP 386 .8349 -.2599 999.9900 999.9900 .2628 .2793 .5349 .6853 .6226 .4116 181 GLY 387 -.5849 999.9900 999.9900 999.9900 .3016 -.1417 .4576 .6810 .5817 .2138 182 LEU 388 -.8188 .8710 999.9900 999.9900 -1.0998 -.3492 .6578 .5523 .5963 .0325 183 ARG 389 -2.0927 -.1448 999.9900 .1593 -.2445 -.4327 .1833 .5393 .3910 -.2058 184 ARG 390 -2.0927 1.1781 999.9900 .1593 -2.3710 -.5934 .4366 -.4239 -.0653 -.4220 185 GLU 391 -.3633 -.2011 999.9900 -1.0323 -.4821 -.5197 .4252 -.3739 -.0409 -.3379 186 PRO 392 .6171 999.9900 999.9900 999.9900 .1827 .3999 .6269 .5747 .5964 .5004 187 GLY 393 -.1827 999.9900 999.9900 999.9900 .2782 .0478 -.4879 .6474 .1429 .0638 188 GLY 394 999.9900 999.9900 999.9900 999.9900 999.9900 .0000 -.5741 .6059 .0159 .0159 Means: .1364 -.0126 .1123 .2213 .1969 .1396 .3471 .4135 .3857 .2334 2.00 refined_3