1 GLY 1 999.9900 999.9900 999.9900 999.9900 .2782 .2782 .4351 .6243 .5297 .4459 2 HIS 2 -.2950 -.4813 999.9900 999.9900 -.3908 -.3890 -.1235 .3672 .1628 -.1847 3 HIS 3 -1.7665 -.3484 999.9900 999.9900 -.1902 -.7684 -.3830 .6517 .2206 -.4073 4 HIS 4 -.5879 .5883 999.9900 999.9900 -1.6368 -.5455 -.2890 .1342 -.0422 -.3583 5 HIS 5 -.6701 -1.0384 999.9900 999.9900 .4328 -.4252 -.0833 .0130 -.0271 -.2692 6 HIS 6 .0561 -.4813 999.9900 999.9900 .7352 .1033 .2600 .5134 .4078 .2167 7 HIS 7 -.3815 .2436 999.9900 999.9900 -1.6368 -.5916 .1176 .0353 .0696 -.3244 8 LEU 8 -1.8089 -1.4996 999.9900 999.9900 -1.8015 -1.7033 -.2291 -.4573 -.3622 -1.1593 9 GLU 9 -1.1689 .8332 999.9900 -1.0323 .2865 -.2704 -1.2483 .5534 -.1973 -.2961 10 CYS 10 -.4453 999.9900 .1296 999.9900 .4013 .0286 -1.4815 .4051 -.3810 -.1982 11 SER 11 .2908 999.9900 .8786 999.9900 .6931 .6209 -.6729 .4671 -.0079 .3314 12 SER 12 -.5057 999.9900 .3727 999.9900 -.0193 -.0508 -.1400 .4559 .2076 .0327 13 ASP 13 -2.8635 -.3623 999.9900 999.9900 .8104 -.8052 -.6486 .0418 -.2459 -.6045 14 SER 14 .2494 999.9900 -.7153 999.9900 .1597 -.1021 -.0093 .3428 .1961 .0055 15 LEU 15 -1.8089 -1.5832 999.9900 999.9900 .3346 -1.0192 -.3588 .3944 .0806 -.6044 16 GLN 16 -2.0516 -2.6982 999.9900 1.3059 -.7286 -1.0431 .1697 .0928 .1248 -.6517 17 LEU 17 -.4371 -2.1315 999.9900 999.9900 -.8739 -1.1475 -2.9457 .4008 -.9936 -1.1975 18 HIS 18 -.6701 .0128 999.9900 999.9900 -.1902 -.2825 -1.0108 .5446 -.1035 -.2627 19 ASN 19 -1.1452 -.1757 999.9900 999.9900 -1.0852 -.8020 -.2922 -.1608 -.2156 -.5718 20 VAL 20 .0815 999.9900 .7395 999.9900 .2853 .3688 .2876 .5829 .4598 .3953 21 PHE 21 -.0400 .8308 999.9900 999.9900 .5949 .4619 -.1923 .5854 .2614 .3558 22 VAL 22 .5332 999.9900 -.0276 999.9900 -.0858 .1399 .3046 .4548 .3922 .2358 23 TYR 23 .8857 -.0292 999.9900 999.9900 .1301 .3289 .4362 .5291 .4904 .3904 24 GLY 24 -3.4864 999.9900 999.9900 999.9900 .8897 -1.2983 .0577 .4890 .2973 -.5125 25 SER 25 1.1864 999.9900 -.7153 999.9900 -.9994 -.1761 .4563 .5719 .5237 .1000 26 PHE 26 -1.9971 .5863 999.9900 999.9900 .5495 -.2871 .4233 .5790 .5141 .0282 27 GLN 27 -.6340 -.1712 999.9900 1.3059 -.1596 .0853 -.2789 .4193 .1284 .0802 28 ASP 28 -.9091 -1.7105 999.9900 999.9900 .5431 -.6921 .3640 -.0199 .1400 -.3465 29 PRO 29 -.4052 999.9900 999.9900 999.9900 -.1935 -.2994 .6816 .4646 .5550 .1369 30 ASP 30 1.0815 -.5059 999.9900 999.9900 .5121 .3625 .4912 .6420 .5792 .4442 31 VAL 31 .3707 999.9900 -1.0788 999.9900 .6025 -.0352 .5148 .4459 .4746 .1710 32 ILE 32 1.0115 -.0177 999.9900 999.9900 .1689 .3876 .4975 .6413 .5814 .4603 33 ASN 33 .9642 -2.3357 999.9900 999.9900 -.7214 -.6976 -.0196 .2498 .1376 -.3725 34 VAL 34 -.1540 999.9900 -.0276 999.9900 -1.3636 -.5151 .4981 .4029 .4426 -.1288 35 MET 35 1.1168 -2.0676 999.9900 .9587 -.8385 -.2076 .4807 .4933 .4881 .0239 36 LEU 36 -3.7702 -3.3760 999.9900 999.9900 -.3368 -2.4943 -.1252 -.3625 -.2636 -1.5941 37 ASP 37 -3.3417 -.2599 999.9900 999.9900 .6026 -.9997 .1975 .4579 .3494 -.4687 38 ARG 38 -.5733 .3075 999.9900 .1593 .2455 .0597 .1855 .6741 .4705 .1654 39 THR 39 -.3556 999.9900 1.0667 999.9900 -1.3910 -.2266 .3262 .5335 .4471 .0360 40 PRO 40 .5449 999.9900 999.9900 999.9900 .4021 .4735 .3628 .5471 .4703 .4642 41 GLU 41 -1.0793 .8034 999.9900 -1.0323 -.7952 -.5259 -.0222 .5763 .3269 -.2582 42 ILE 42 .0718 -.3653 999.9900 999.9900 .6034 .1033 -.3267 .6119 .2208 .1190 43 VAL 43 -.0145 999.9900 -1.0788 999.9900 .8960 -.0657 .3363 .6295 .5073 .1537 44 SER 44 -.3484 999.9900 .3727 999.9900 .6931 .2391 .2161 .5940 .4366 .3055 45 ALA 45 -.7438 999.9900 999.9900 999.9900 .6227 -.0606 -.3158 .5916 .2135 .0387 46 THR 46 .4874 999.9900 1.1473 999.9900 -.0562 .5261 -.3648 .4794 .1276 .3386 47 LEU 47 -1.4828 .1629 999.9900 999.9900 .5787 -.2471 .2836 .5324 .4287 .0150 48 PRO 48 -1.3581 999.9900 999.9900 999.9900 .4021 -.4780 -.0976 .5793 .2972 -.1186 49 GLY 49 .6263 999.9900 999.9900 999.9900 .8277 .7270 .2832 .6887 .5085 .6065 50 PHE 50 .2569 .5510 999.9900 999.9900 -.1944 .2045 -.0230 .4632 .2606 .2107 51 GLN 51 -.3535 .1562 999.9900 1.3059 .5636 .4181 .2753 .5645 .4440 .4187 52 ARG 52 -.4063 -.4122 999.9900 .9503 -.4506 .1263 -1.2913 .6305 -.1702 -.0042 53 PHE 53 .1032 .0967 999.9900 999.9900 -2.2412 -.6804 -2.3140 .1392 -.8830 -.8432 54 ARG 54 -.4155 -1.8960 999.9900 .5548 -2.3710 -.7146 -2.1430 -.5999 -1.2429 -.9023 55 LEU 55 -1.7422 -2.4128 999.9900 999.9900 .7348 -1.1401 -1.6530 -1.5081 -1.5685 -1.3163 56 LYS 56 -2.0221 .7597 999.9900 .9771 .5850 .2554 -.1310 .1955 .0595 .1916 57 GLY 57 -3.4864 999.9900 999.9900 999.9900 .5069 -1.4897 .2475 .5551 .4184 -.5442 58 ARG 58 -.1386 -2.8571 999.9900 .6901 .0662 -.3099 -.4968 .3848 .0175 -.2373 59 LEU 59 -1.3650 .3099 999.9900 999.9900 -1.8015 -.9522 -.4211 .3261 .0148 -.5903 60 TYR 60 -1.5571 -1.4327 999.9900 999.9900 -1.0119 -1.3339 .5011 -.4238 -.0384 -.7849 61 PRO 61 -2.5362 999.9900 999.9900 999.9900 -.8366 -1.6864 .0122 .1854 .1132 -.7938 62 CYS 62 -.3751 999.9900 .8629 999.9900 1.0610 .5163 .4155 .5692 .5052 .5067 63 ILE 63 -.4035 -.0177 999.9900 999.9900 -.4906 -.3040 .2233 .5046 .3874 -.0368 64 VAL 64 -.3288 999.9900 -.0276 999.9900 .5776 .0737 .4876 .3733 .4209 .2164 65 PRO 65 -2.2783 999.9900 999.9900 999.9900 .6188 -.8298 .3767 .5690 .4889 -.1785 66 SER 66 -.3484 999.9900 -.0289 999.9900 -1.9795 -.7856 .3268 .5202 .4396 -.3019 67 GLU 67 1.0761 1.1195 999.9900 -1.0323 .2101 .3433 .4537 .5966 .5370 .4039 68 LYS 68 -.7762 1.0637 999.9900 .4411 -.4103 .1519 .0037 .6541 .3831 .2025 69 GLY 69 -1.2645 999.9900 999.9900 999.9900 -1.0172 -1.1408 -.0759 .6195 .3105 -.4345 70 GLU 70 -1.4621 -.2533 999.9900 -1.0323 -.3220 -.7674 -.5043 .0551 -.1780 -.5865 71 VAL 71 .4077 999.9900 .6672 999.9900 .1768 .4172 -.8858 .6539 .0123 .2040 72 HIS 72 -.7145 -1.5062 999.9900 999.9900 -.6493 -.9567 -1.3867 .3487 -.3744 -.7816 73 GLY 73 -1.2645 999.9900 999.9900 999.9900 .2296 -.5175 -2.1046 .5905 -.6073 -.6373 74 LYS 74 -.3223 -1.1257 999.9900 .8634 -.4103 -.0263 -.2827 .3991 .1151 -.0022 75 VAL 75 .5332 999.9900 -.0276 999.9900 -.3121 .0645 .4681 .5250 .5013 .2373 76 LEU 76 -.7094 .8730 999.9900 999.9900 .5293 .2310 .2133 .2345 .2257 .2281 77 MET 77 -.3815 -.6258 999.9900 .9587 -1.9874 -.5090 .2577 .5203 .4109 -.2097 78 GLY 78 .1996 999.9900 999.9900 999.9900 .2782 .2389 .3060 .5902 .4639 .3435 79 VAL 79 -.1473 999.9900 -1.0788 999.9900 .1378 -.3627 -.1093 .3391 .1523 -.1717 80 THR 80 -.7170 999.9900 .7650 999.9900 .9813 .3431 -.1388 .6263 .3075 .3034 81 SER 81 .9506 999.9900 -.7153 999.9900 .5740 .2697 .3568 .2723 .3075 .2876 82 ASP 82 1.3227 -1.3328 999.9900 999.9900 .8104 .2668 -.3684 .5632 .1750 .1990 83 GLU 83 .0765 1.0525 999.9900 .3501 .2865 .4414 .4652 .4490 .4558 .4466 84 LEU 84 .9913 .5563 999.9900 999.9900 .7348 .7608 .5193 .5774 .5532 .6758 85 GLU 85 .8733 -.5578 999.9900 -1.0323 .2865 -.1076 .4328 .5081 .4767 .0851 86 ASN 86 1.1272 -1.0148 999.9900 999.9900 .3587 .1570 .6094 .4433 .5125 .3047 87 LEU 87 1.1349 .9108 999.9900 999.9900 .6926 .9127 .5444 .5333 .5379 .7632 88 ASP 88 .6418 -.2599 999.9900 999.9900 -.7687 -.1289 .0340 .6055 .3674 .0505 89 ALA 89 .3637 999.9900 999.9900 999.9900 -.8374 -.2369 .4597 .6793 .5878 .1663 90 VAL 90 -.1888 999.9900 .7395 999.9900 .7394 .4300 .4239 .5656 .5066 .4559 91 GLU 91 .0765 .4305 999.9900 -1.0323 .2101 -.0788 .6815 .5459 .6024 .1520 92 GLY 92 .0582 999.9900 999.9900 999.9900 .2782 .1682 .5289 .4630 .4923 .3321 93 ASN 93 1.1117 .1037 999.9900 999.9900 .9106 .7087 .6388 .6116 .6229 .6753 94 GLU 94 -3.2255 1.1195 999.9900 -1.0323 .7127 -.6064 .3384 .6338 .5108 -.2422 95 TYR 95 -.3077 .5297 999.9900 999.9900 .8517 .3579 .3168 .4820 .4132 .3745 96 GLU 96 -.7442 .8034 999.9900 -1.0323 .5112 -.1155 .0090 .5504 .3248 .0162 97 ARG 97 -.8053 .8024 999.9900 .7862 -.0022 .3134 -.6163 .5113 .0415 .2089 98 VAL 98 -.0582 999.9900 .1416 999.9900 .2505 .1113 -.6824 .4673 -.0118 .0238 99 THR 99 .0466 999.9900 -.2947 999.9900 .6695 .1405 -.5446 .5140 .0729 .0782 100 VAL 100 -.3548 999.9900 -.2457 999.9900 .5258 -.0249 .0919 .6295 .4055 .1293 101 GLY 101 -1.3851 999.9900 999.9900 999.9900 .2296 -.5777 -.8141 .6214 -.0166 -.3370 102 ILE 102 -1.1241 -2.2551 999.9900 999.9900 .1689 -1.0701 -1.0455 .5218 -.1312 -.7468 103 VAL 103 .5686 999.9900 .4980 999.9900 -1.1891 -.0408 -.5319 .4425 .0365 -.0424 104 ARG 104 -.6927 -.0540 999.9900 .1593 -.5739 -.2004 .0701 .4989 .3202 -.0619 105 GLU 105 -.4919 1.1195 999.9900 .3501 -2.5035 -.3815 .6249 .5508 .5817 -.0583 106 ASP 106 1.0149 -.2599 999.9900 999.9900 -2.9873 -.7441 .4728 .4088 .4354 -.2701 107 ASN 107 -2.8943 -.5828 999.9900 999.9900 -1.3432 -1.6068 -.3803 -.4690 -.4320 -1.1339 108 SER 108 -3.7598 999.9900 -.0289 999.9900 .7982 -.9968 -.0851 -.3144 -.2188 -.6780 109 GLU 109 -.4497 1.0486 999.9900 -1.0323 .0339 -.0999 -4.2618 .3803 -1.5539 -.7135 110 LYS 110 -.3038 -.0529 999.9900 .8261 .0060 .2603 -1.0785 .5062 -.1541 .1042 111 MET 111 -.5247 .8830 999.9900 .9587 .6113 .4821 -4.0677 .0843 -1.6457 -.3425 112 ALA 112 -1.1448 999.9900 999.9900 999.9900 -1.3426 -1.2437 -.5681 .5611 .0906 -.6236 113 VAL 113 -1.1433 999.9900 -.5532 999.9900 -.4490 -.7152 -.7373 .5847 .0339 -.4596 114 LYS 114 -.2512 1.0637 999.9900 .3546 .7669 .4577 -.1894 .4492 .1831 .3641 115 THR 115 .2973 999.9900 -.8810 999.9900 .6112 .0091 .2200 .6132 .4494 .1721 116 TYR 116 -.2255 .5297 999.9900 999.9900 .7784 .3609 .4237 .5831 .5167 .4179 117 MET 117 -.9371 -.2135 999.9900 .9587 1.2917 .2749 .5074 .2373 .3499 .3074 118 TRP 118 .0851 -.5700 999.9900 999.9900 -1.6678 -.7175 .4409 .5960 .5313 -.2231 119 ILE 119 .5785 -.4959 999.9900 999.9900 .4509 .1778 .5271 .3679 .4342 .2857 120 ASN 120 .9310 -.3237 999.9900 999.9900 -.1777 .1432 .4766 .4938 .4866 .2800 121 LYS 121 -3.5196 .0208 999.9900 -.4035 .7669 -.7078 -.4229 -.8532 -.6739 -.6879 122 ALA 122 -1.5408 999.9900 999.9900 999.9900 .7881 -.3764 .5679 .5789 .5743 .0985 123 ASP 123 -.3915 -1.1348 999.9900 999.9900 .1786 -.4492 .6071 .5103 .5506 -.0461 124 PRO 124 -.8358 999.9900 999.9900 999.9900 .0500 -.3929 .2129 .6286 .4554 .0139 125 ASP 125 -.2149 -.8657 999.9900 999.9900 .0375 -.3477 .3549 .4974 .4380 -.0382 126 MET 126 .1738 -.2135 999.9900 .9587 .9122 .4578 .2583 .2532 .2553 .3904 127 PHE 127 -2.3628 .7639 999.9900 999.9900 -1.2178 -.9389 -.2324 .4686 .1765 -.5161 128 GLY 128 -1.0150 999.9900 999.9900 999.9900 .7883 -.1133 -.3726 .6513 .1963 .0130 129 GLU 129 -.4325 .5701 999.9900 -1.0323 .0339 -.2152 -.4904 .6317 .1642 -.1199 130 TRP 130 -1.1250 -.8273 999.9900 999.9900 -1.6678 -1.2067 -1.1931 -.1290 -.5724 -.9884 131 ASN 131 -1.5023 1.0524 999.9900 999.9900 -1.7070 -.7189 .2966 -.3539 -.0829 -.4428 132 PHE 132 1.1962 .9147 999.9900 999.9900 .2172 .7760 .4197 .4451 .4346 .6386 133 GLU 133 .6833 1.1195 999.9900 -1.0323 -1.0906 -.0800 .6782 .5187 .5851 .1461 134 GLU 134 .5470 -1.3104 999.9900 .3501 .4526 .0098 .0035 .1899 .1123 .0388 135 TRP 135 1.0934 -3.3859 999.9900 999.9900 -.1614 -.8180 .3141 .3032 .3078 -.3673 136 LYS 136 .9480 .0632 999.9900 .5131 .7872 .5649 .4481 .5764 .5229 .5499 137 ARG 137 .3778 .0477 999.9900 .1593 -.0022 .1484 .0929 .4867 .3226 .1888 138 LEU 138 .6509 -1.6462 999.9900 999.9900 -.9806 -.6587 -.8174 .6454 .0359 -.4296 139 HIS 139 .2028 .2773 999.9900 999.9900 -1.6368 -.3855 .3868 .4391 .4173 -.0662 140 LYS 140 .2805 .3782 999.9900 .1731 -.8987 .0212 .3836 -.1904 .0488 .0428 141 LYS 141 .7090 .8596 999.9900 1.1993 .8827 .9700 .3926 .5839 .5042 .8323 142 LYS 142 1.0429 -2.9005 999.9900 1.0822 .0525 .0719 .0550 .5730 .3572 .1410 143 PHE 143 .0766 -.0015 999.9900 999.9900 .8956 .3235 .5507 .6565 .6124 .4356 144 ILE 144 .4667 -.0177 999.9900 999.9900 .5300 .3263 .4243 .6301 .5444 .4067 145 GLU 145 .1702 .6687 999.9900 1.1588 .4218 .6049 .5415 .5192 .5285 .5800 146 THR 146 .0466 999.9900 -.8810 999.9900 .5490 -.0951 .3108 .3181 .3150 .0687 147 PHE 147 .7405 .8190 999.9900 999.9900 -.9498 .2033 -.1162 .2492 .0970 .1486 148 LYS 148 1.0429 .8340 999.9900 .3240 .5062 .6062 .6213 .1337 .3369 .5409 149 LYS 149 .8536 1.1488 999.9900 -.0770 .8827 .5462 .6412 .6334 .6367 .5722 150 ILE 150 1.0115 .6227 999.9900 999.9900 .5300 .7214 .4751 .6052 .5510 .6489 151 MET 151 .9193 .5321 999.9900 .9587 .9122 .8306 .5163 .6162 .5746 .7425 152 GLU 152 .8733 .4305 999.9900 -1.0323 .6424 .2285 .6363 .6751 .6589 .3709 153 CYS 153 .8160 999.9900 .8629 999.9900 -1.7809 -.0340 .6324 .6466 .6407 .2354 154 LYS 154 -.0075 1.1488 999.9900 .8043 -.2082 .5084 .3138 .5999 .4807 .4936 155 LYS 155 .9480 .8340 999.9900 .3240 -.4103 .4040 .6235 .4368 .5146 .4400 156 LYS 156 -.2345 1.1634 999.9900 -.4035 .6805 .1605 .5318 .4513 .4848 .2551 157 PRO 157 -2.7614 999.9900 999.9900 999.9900 -.2912 -1.5263 .1155 .5742 .3831 -.5907 158 GLN 158 -.1884 -2.6982 999.9900 1.3059 -.1596 -.4351 .1818 -.0592 .0412 -.2696 159 GLY 159 -3.4864 999.9900 999.9900 999.9900 .4101 -1.5381 -.0422 .4992 .2586 -.6548 160 GLN 160 -.3034 -.2368 999.9900 1.3059 .2680 .2584 -.0791 .6854 .3668 .2733 161 GLY 161 -2.4582 999.9900 999.9900 999.9900 -.3452 -1.4017 .1492 .5003 .3442 -.5385 162 ASN 162 -1.5023 -.4258 999.9900 999.9900 .4442 -.4946 .1435 .3892 .2868 -.1902 163 ASP 163 -.0277 -.5059 999.9900 999.9900 .1337 -.1333 .3277 .6361 .5076 .1128 164 ASP 164 -.2452 -1.3328 999.9900 999.9900 -.6624 -.7468 .1908 .6632 .4663 -.2773 165 ILE 165 -2.7096 -3.0500 999.9900 999.9900 1.0081 -1.5838 -.4919 .1565 -.1136 -1.0174 166 SER 166 -.7180 999.9900 1.2119 999.9900 .6705 .3881 .2706 .6002 .4629 .4070 167 HIS 167 -.4783 .2436 999.9900 999.9900 .5967 .1207 -.1111 .5108 .2517 .1523 168 VAL 168 -2.5638 999.9900 .1416 999.9900 .2505 -.7239 .2160 .6355 .4607 -.2640 169 LEU 169 -.3112 -1.5832 999.9900 999.9900 -.2242 -.7062 -.1380 .4801 .2225 -.3553 170 ARG 170 -.4155 .6306 999.9900 .1593 -.4506 .0166 -.0672 .5857 .3137 .0860 171 GLU 171 -.5936 -.3402 999.9900 -1.0323 .3568 -.4024 .1722 .4069 .3091 -.1717 172 ASP 172 -.9509 -.7325 999.9900 999.9900 .7866 -.2989 -.0993 .4656 .2302 -.1061 173 GLN 173 999.9900 .4476 999.9900 1.3059 999.9900 .8767 .2737 .4957 .4006 .6307 Means: -.4472 -.2523 .0664 .3148 -.0381 -.1527 -.0488 .4094 .2177 -.0260 2.00 refined_7