1 GLY 1 999.9900 999.9900 999.9900 999.9900 .6270 .6270 .2861 .5310 .4085 .4813 2 HIS 2 -2.1861 -.1263 999.9900 999.9900 -.3908 -.9010 -.0272 .6318 .3572 -.4197 3 HIS 3 -.0187 .3722 999.9900 999.9900 -1.6368 -.4277 -1.2131 .4934 -.2177 -.4006 4 HIS 4 -.2950 -1.0384 999.9900 999.9900 -.3908 -.5747 -.1025 .5494 .2777 -.2555 5 HIS 5 -2.5191 .2436 999.9900 999.9900 -.3908 -.8888 .2901 .5998 .4708 -.3553 6 HIS 6 -3.0884 -1.5062 999.9900 999.9900 -.6493 -1.7480 -.3491 -.4016 -.3797 -1.1989 7 HIS 7 -3.0884 -1.0384 999.9900 999.9900 -1.6368 -1.9212 .2018 -.3707 -.1322 -1.1865 8 LEU 8 .6509 .8847 999.9900 999.9900 -1.2350 .1002 .1477 -.0387 .0390 .0819 9 GLU 9 -1.8465 .7809 999.9900 -1.0323 -.6780 -.6940 -.8464 -.0198 -.3642 -.6070 10 CYS 10 .3472 999.9900 .1296 999.9900 .5249 .3339 -.3332 .5040 .1552 .2345 11 SER 11 -1.0348 999.9900 -.7153 999.9900 .1597 -.5301 .5099 .1390 .2935 -.1883 12 SER 12 .7360 999.9900 .6576 999.9900 .4364 .6100 .6001 -.0653 .2120 .4730 13 ASP 13 -1.8260 -.2599 999.9900 999.9900 .6310 -.4850 .4914 .1716 .3048 -.1584 14 SER 14 -2.4175 999.9900 .8786 999.9900 -.0193 -.5194 .5856 .0714 .2856 -.1802 15 LEU 15 -3.7702 -1.5262 999.9900 999.9900 -.2790 -1.8584 -.4893 .3790 .0172 -1.1371 16 GLN 16 -3.1236 .6727 999.9900 1.3059 -1.2230 -.5920 .1878 .2560 .2276 -.3207 17 LEU 17 -.4416 -2.1315 999.9900 999.9900 -.2242 -.9324 -3.1129 .2432 -1.1552 -1.1334 18 HIS 18 -.6701 .0958 999.9900 999.9900 .1122 -.1540 -.4120 .5801 .1668 -.0588 19 ASN 19 -.6931 .2165 999.9900 999.9900 .1585 -.1060 .0695 .4125 .2696 .0328 20 VAL 20 .0764 999.9900 .4980 999.9900 .2144 .2629 .1172 .6099 .4046 .3032 21 PHE 21 -.2560 .8308 999.9900 999.9900 -.0962 .1595 -.3459 .5562 .1803 .1378 22 VAL 22 -.9687 999.9900 -1.0788 999.9900 -.7002 -.9159 -.4628 .5460 .1257 -.5329 23 TYR 23 -3.1208 -1.6012 999.9900 999.9900 -.4027 -1.7082 -.0077 .2814 .1610 -.9702 24 GLY 24 -3.4864 999.9900 999.9900 999.9900 -1.5458 -2.5161 .6505 .3459 .4813 -1.0089 25 SER 25 .5661 999.9900 -.7153 999.9900 .0747 -.0249 .3402 .3648 .3546 .1261 26 PHE 26 -2.5364 .4802 999.9900 999.9900 -2.2412 -1.4325 .4464 .5244 .4919 -.6653 27 GLN 27 .7370 .6816 999.9900 1.3059 -.2736 .6127 -.1297 .5803 .2845 .4836 28 ASP 28 -.3819 -.3515 999.9900 999.9900 .8104 .0257 .6041 .4468 .5123 .2256 29 PRO 29 .4698 999.9900 999.9900 999.9900 .7944 .6321 .6132 .5302 .5648 .6019 30 ASP 30 .9921 -.8657 999.9900 999.9900 -.3974 -.0903 .5884 .4803 .5254 .1595 31 VAL 31 .5660 999.9900 -1.0788 999.9900 -.1376 -.2168 .2492 -.0543 .0721 -.0911 32 ILE 32 1.0067 -.3653 999.9900 999.9900 .6034 .4149 .4668 .5727 .5286 .4569 33 ASN 33 1.1678 .9251 999.9900 999.9900 .5940 .8957 .1332 .6435 .4309 .6928 34 VAL 34 -.1540 999.9900 .5873 999.9900 -1.8525 -.4731 .4293 .6474 .5566 -.0685 35 MET 35 .8064 -2.5481 999.9900 .9587 .0476 -.1839 .5490 .4737 .5051 .0479 36 LEU 36 -3.7702 -3.3760 999.9900 999.9900 -.0758 -2.4073 -.1267 -.6448 -.4289 -1.5987 37 ASP 37 -3.3417 -.2599 999.9900 999.9900 -.0689 -1.2235 -.2645 -.2564 -.2598 -.8383 38 ARG 38 -.2612 .3075 999.9900 .5548 .6728 .3657 .5423 .6564 .6089 .4325 39 THR 39 .0164 999.9900 -.8810 999.9900 -1.6680 -.8442 .4414 .4095 .4228 -.3363 40 PRO 40 .5449 999.9900 999.9900 999.9900 .8563 .7006 .5348 .4196 .4676 .5889 41 GLU 41 -.7635 .7809 999.9900 -1.0323 -.4821 -.3743 -.1185 .3435 .1510 -.2120 42 ILE 42 .4877 .2838 999.9900 999.9900 .4912 .4209 -.9715 .6130 -.0472 .1808 43 VAL 43 .0815 999.9900 -.2457 999.9900 .6959 .1772 -.5051 .5377 .1032 .1128 44 SER 44 -.2806 999.9900 .3727 999.9900 .3088 .1336 -.5659 .5444 .0818 .0759 45 ALA 45 -.5509 999.9900 999.9900 999.9900 .8018 .1254 -1.2309 .6647 -.1251 -.0788 46 THR 46 .4874 999.9900 .6346 999.9900 .4826 .5348 -.6146 .4847 .0267 .2949 47 LEU 47 -1.3299 .3419 999.9900 999.9900 .9730 -.0050 .3559 .2349 .2853 .1152 48 PRO 48 -.2605 999.9900 999.9900 999.9900 .7618 .2507 .2407 .5582 .4259 .3251 49 GLY 49 .6263 999.9900 999.9900 999.9900 .2296 .4280 .5846 .6554 .6239 .5240 50 PHE 50 -.1055 .5510 999.9900 999.9900 .2172 .2209 .1300 .6306 .4220 .2846 51 GLN 51 -.5881 -.5630 999.9900 1.3059 -2.2865 -.5329 -1.0639 .5394 -.1287 -.4427 52 ARG 52 -.4155 .8024 999.9900 .6901 -.2445 .3045 -.7033 .5995 .0566 .2027 53 PHE 53 -.5116 .1608 999.9900 999.9900 .2172 -.0445 -.9535 .5607 -.0702 -.1053 54 ARG 54 -.7879 -2.8571 999.9900 .1593 .7064 -.5240 -.0046 .6229 .3615 -.2860 55 LEU 55 -1.5272 .5315 999.9900 999.9900 .6926 -.1010 .0740 .4016 .2651 .0345 56 LYS 56 -.2345 .1550 999.9900 1.3591 .7669 .6811 .2338 .6439 .4730 .6119 57 GLY 57 -3.4864 999.9900 999.9900 999.9900 .5069 -1.4897 .3888 .6170 .5155 -.4934 58 ARG 58 -.3884 -2.0954 999.9900 1.2696 .4407 .0992 -.2821 .2734 .0420 .0696 59 LEU 59 -.8682 -.0082 999.9900 999.9900 -2.5031 -1.1265 -.5958 .3357 -.0524 -.7279 60 TYR 60 -.8584 -1.8096 999.9900 999.9900 -1.9776 -1.5485 .1598 -.6341 -.3033 -1.0240 61 PRO 61 -.7236 999.9900 999.9900 999.9900 -.8366 -.7801 -.2134 .2386 .0503 -.3837 62 CYS 62 .0613 999.9900 .1296 999.9900 .4013 .1974 .2983 .5338 .4357 .2849 63 ILE 63 .2593 -.0177 999.9900 999.9900 -.7199 -.1595 -.1314 .4985 .2360 -.0223 64 VAL 64 -.3288 999.9900 -1.0788 999.9900 .2144 -.3977 .3627 .2879 .3191 -.1085 65 PRO 65 .3725 999.9900 999.9900 999.9900 .2426 .3075 .4092 .4950 .4593 .3798 66 SER 66 .0184 999.9900 -.7153 999.9900 .1597 -.1791 .3339 .5894 .4830 .0772 67 GLU 67 .8171 .6231 999.9900 -1.0323 -1.2865 -.2197 .2449 .6257 .4670 -.0013 68 LYS 68 -2.2985 1.0637 999.9900 .5368 .6340 .0946 -1.1326 .0168 -.4621 -.0918 69 GLY 69 -.3569 999.9900 999.9900 999.9900 .4101 .0266 -.6359 .5878 .0439 .0013 70 GLU 70 -.8707 -.4402 999.9900 .3501 .0339 -.2317 -.6571 .3913 -.0455 -.1988 71 VAL 71 .4077 999.9900 .1416 999.9900 .3827 .3107 -.8900 .5838 -.0303 .1252 72 HIS 72 -.2950 -.9211 999.9900 999.9900 -.6493 -.6218 -.4160 .3924 .0555 -.3778 73 GLY 73 -1.2645 999.9900 999.9900 999.9900 -.5578 -.9111 -1.2674 .6898 -.1801 -.6000 74 LYS 74 -.2799 .2165 999.9900 .3546 -.8987 -.0506 -.2619 .6567 .2739 .0203 75 VAL 75 .5332 999.9900 .1416 999.9900 .1768 .2839 -.1585 .5495 .2545 .2485 76 LEU 76 -.7094 .5280 999.9900 999.9900 .5293 .1160 -1.0463 .2950 -.2639 -.0807 77 MET 77 -.3503 -.2892 999.9900 .9587 -1.2625 -.2358 -.7461 .3487 -.1075 -.2235 78 GLY 78 -.3903 999.9900 999.9900 999.9900 .2782 -.0560 .2894 .6156 .4706 .1982 79 VAL 79 -.3161 999.9900 -1.0788 999.9900 -.3121 -.5690 .0143 .3544 .2127 -.2676 80 THR 80 -.3368 999.9900 .6346 999.9900 .2932 .1970 .0336 .0999 .0723 .1449 81 SER 81 .9506 999.9900 .8786 999.9900 -.0193 .6033 .5176 .5654 .5455 .5786 82 ASP 82 1.3227 -.5889 999.9900 999.9900 .9215 .5518 .0679 .6555 .4107 .4757 83 GLU 83 .6833 .6231 999.9900 -1.0323 -1.0906 -.2041 .4153 .4570 .4397 .0093 84 LEU 84 .9913 .5563 999.9900 999.9900 -.0758 .4906 .6494 .5314 .5806 .5305 85 GLU 85 .6833 1.1195 999.9900 .3501 -.4821 .4177 .0723 .5603 .3569 .3839 86 ASN 86 1.1272 -1.8756 999.9900 999.9900 -.4633 -.4039 .5614 .0146 .2424 -.1271 87 LEU 87 1.1349 .8730 999.9900 999.9900 -.8739 .3780 .6599 .5896 .6189 .4767 88 ASP 88 1.0149 -.8657 999.9900 999.9900 .6856 .2783 .1854 .6165 .4368 .3273 89 ALA 89 .7636 999.9900 999.9900 999.9900 -.0775 .3430 .4314 .5957 .5272 .4283 90 VAL 90 -.1888 999.9900 -.0276 999.9900 -1.3636 -.5267 .1377 .5250 .3636 -.1835 91 GLU 91 .1025 -.8169 999.9900 .3501 -1.8950 -.5648 .5529 .6168 .5902 -.1816 92 GLY 92 -.3460 999.9900 999.9900 999.9900 .3466 .0003 .0829 .0114 .0432 .0237 93 ASN 93 .7786 .7281 999.9900 999.9900 .4840 .6636 .6917 .6454 .6647 .6656 94 GLU 94 -2.2616 1.1195 999.9900 -1.0323 -1.0906 -.8163 .6081 .6765 .6480 -.3301 95 TYR 95 -.2656 .8463 999.9900 999.9900 .3421 .3076 .6286 .6496 .6409 .4402 96 GLU 96 -.3633 -.2267 999.9900 -1.0323 .5390 -.2708 .3633 .6381 .5236 -.0136 97 ARG 97 -.6927 .8024 999.9900 .1593 .6017 .2060 -.8670 .6517 .0189 .1164 98 VAL 98 -.3637 999.9900 -1.0788 999.9900 .3189 -.3745 -.6666 .3781 -.0572 -.2824 99 THR 99 -.2319 999.9900 -.8810 999.9900 -.7236 -.6122 -.5871 .2477 -.1001 -.4352 100 VAL 100 -.3548 999.9900 -.5532 999.9900 .1768 -.2437 .1870 .6670 .4670 .0246 101 GLY 101 -1.2645 999.9900 999.9900 999.9900 .3016 -.4815 -.1144 .5626 .2617 -.1287 102 ILE 102 -.6347 -2.2551 999.9900 999.9900 .2216 -.8894 -.5625 .3902 -.0068 -.5681 103 VAL 103 .3758 999.9900 -.2457 999.9900 .3189 .1497 .3386 .5097 .4384 .2595 104 ARG 104 -.5855 .5541 999.9900 .1593 -.0022 .0570 -.1398 -.2672 -.2141 -.0174 105 GLU 105 -.5936 .6687 999.9900 -1.0323 .6899 -.0668 .5302 .4706 .4954 .1222 106 ASP 106 -.2299 -1.2611 999.9900 999.9900 .1786 -.4375 .4526 .6332 .5579 -.0453 107 ASN 107 -1.5023 -1.7113 999.9900 999.9900 -.7214 -1.3117 .3725 .3880 .3816 -.6349 108 SER 108 -3.7598 999.9900 .8786 999.9900 .0747 -.9355 .2370 .1802 .2039 -.4778 109 GLU 109 -.4269 -.2533 999.9900 1.1588 -2.5035 -.5062 -.5767 .2501 -.0944 -.3919 110 LYS 110 -.3811 -.7357 999.9900 .1140 -1.2036 -.4185 .3743 .4995 .4473 -.1741 111 MET 111 -.5247 .8830 999.9900 .9587 .3104 .4069 -2.9082 -.7303 -1.6377 -.3352 112 ALA 112 -1.0624 999.9900 999.9900 999.9900 -.1879 -.6251 -.4289 .6085 .1763 -.2677 113 VAL 113 -1.1433 999.9900 .1416 999.9900 -.3121 -.4379 -1.2049 .6362 -.1309 -.3765 114 LYS 114 -.3038 .6560 999.9900 .1140 .5595 .2279 -.5367 .4054 .0128 .1441 115 THR 115 -.0676 999.9900 -.8810 999.9900 .2504 -.2328 -.0942 .4797 .2406 -.0625 116 TYR 116 -.2255 .4149 999.9900 999.9900 .6556 .2817 -.0630 .5571 .2987 .2678 117 MET 117 -.9371 -.2135 999.9900 .9587 1.2917 .2749 .1566 .2577 .2156 .2523 118 TRP 118 -.2452 -.0403 999.9900 999.9900 -1.6678 -.6511 .5318 .1962 .3360 -.2451 119 ILE 119 .6852 .2838 999.9900 999.9900 .4509 .4733 .5993 .3923 .4786 .4823 120 ASN 120 .2400 -1.2512 999.9900 999.9900 -1.0852 -.6988 .2411 .0896 .1527 -.3531 121 LYS 121 -3.5196 -.0529 999.9900 -.0397 -.1497 -.7603 -1.3060 -1.3987 -1.3600 -.9295 122 ALA 122 -1.8806 999.9900 999.9900 999.9900 -.3587 -1.1197 -.0332 .5276 .2939 -.4362 123 ASP 123 -1.1493 -1.6521 999.9900 999.9900 -1.0225 -1.2746 .3634 .1949 .2651 -.6531 124 PRO 124 .0709 999.9900 999.9900 999.9900 .7618 .4164 .6398 .0151 .2754 .3719 125 ASP 125 1.1359 -2.4630 999.9900 999.9900 -.1266 -.4846 .2761 .1582 .2073 -.2039 126 MET 126 -1.5488 -.8856 999.9900 .9587 -1.9874 -.8658 .1744 -.3621 -.1386 -.6085 127 PHE 127 -.8947 .4845 999.9900 999.9900 -1.5955 -.6686 -1.6180 -.0019 -.6753 -.7251 128 GLY 128 -3.4864 999.9900 999.9900 999.9900 -1.7465 -2.6164 -3.1785 .2574 -1.2697 -2.0385 129 GLU 129 -.3890 -.6497 999.9900 -1.0323 .4526 -.4046 -.8668 .5838 -.0206 -.3169 130 TRP 130 -.7928 -.9290 999.9900 999.9900 .4467 -.4250 .1977 .5412 .3981 -.1072 131 ASN 131 -1.5699 -1.3461 999.9900 999.9900 .6279 -.7627 .3809 .0785 .2045 -.3657 132 PHE 132 .6259 -.1118 999.9900 999.9900 .2172 .2438 -.8500 .3949 -.1238 .0552 133 GLU 133 .6116 .4305 999.9900 -1.0323 .2101 .0550 .3237 .6280 .5012 .1953 134 GLU 134 .1885 -.3559 999.9900 -1.0323 .4526 -.1868 .4988 .5783 .5452 .0550 135 TRP 135 1.2612 .2071 999.9900 999.9900 .4467 .6383 .3136 .5717 .4641 .5600 136 LYS 136 .9451 .8340 999.9900 1.1353 .8827 .9865 .6027 -.0475 .2234 .7839 137 ARG 137 .6655 -.0184 999.9900 .1593 .1299 .2191 .5722 .2416 .3793 .2728 138 LEU 138 .6509 .8730 999.9900 999.9900 -.0758 .4827 .4188 .6586 .5586 .5051 139 HIS 139 1.0849 -.9211 999.9900 999.9900 .5185 .2274 .3968 .3534 .3715 .2865 140 LYS 140 .9480 .4325 999.9900 1.3578 .5850 .9362 .4341 .1181 .2497 .7476 141 LYS 141 -.1232 .0632 999.9900 .2495 .8457 .2570 .5603 .1601 .3269 .2865 142 LYS 142 .9451 .4325 999.9900 .2868 .7872 .5477 .4342 .6981 .5881 .5529 143 PHE 143 -.0639 .1033 999.9900 999.9900 .1482 .0625 .5575 .5475 .5517 .2585 144 ILE 144 .4667 -.0177 999.9900 999.9900 .1133 .1874 .2601 .3691 .3237 .2383 145 GLU 145 .8604 -.0067 999.9900 -1.0323 .0339 -.0362 .4477 .6535 .5678 .1594 146 THR 146 .9379 999.9900 .2916 999.9900 .7246 .6514 .3557 .4972 .4382 .5614 147 PHE 147 .7405 .2658 999.9900 999.9900 .0736 .3600 .5612 .0888 .2856 .3460 148 LYS 148 .9451 1.2989 999.9900 .6906 -.4892 .6272 .0610 .2946 .1973 .4988 149 LYS 149 .8536 1.1488 999.9900 .1731 .2547 .5206 .5023 .5350 .5214 .5201 150 ILE 150 1.0115 .8778 999.9900 999.9900 .5300 .8064 .3717 .5667 .4854 .6715 151 MET 151 .8064 .5321 999.9900 2.6340 -.3043 .9171 .2009 .4990 .3748 .7280 152 GLU 152 .8733 1.1195 999.9900 .3501 .3899 .6832 .1392 .5752 .3935 .5745 153 CYS 153 1.4696 999.9900 .1296 999.9900 .2612 .6201 .4990 .5362 .5207 .5791 154 LYS 154 -.2512 1.1488 999.9900 .1140 .5850 .3421 .2605 .6838 .5074 .3793 155 LYS 155 -3.5196 1.1488 999.9900 1.1993 .5595 .1175 .6000 .6520 .6303 .2628 156 LYS 156 -.5771 1.2989 999.9900 1.1899 -.3378 .5527 .4924 -.1382 .1245 .4454 157 PRO 157 .4197 999.9900 999.9900 999.9900 .9143 .6670 -.3212 .5317 .1763 .3861 158 GLN 158 -2.6620 -.2368 999.9900 1.3059 .2680 -.3312 .0389 .4467 .2768 -.1399 159 GLY 159 -.6797 999.9900 999.9900 999.9900 .6270 -.0264 -.6786 .6459 .0572 -.0214 160 GLN 160 -.9041 -1.7668 999.9900 1.3059 .0346 -.3326 -.0156 .4976 .2838 -.1414 161 GLY 161 -1.8567 999.9900 999.9900 999.9900 .7185 -.5691 -.4273 .7025 .2003 -.2158 162 ASN 162 -.4252 -1.4522 999.9900 999.9900 -.2632 -.7135 .3670 .6961 .5590 -.2155 163 ASP 163 -.1054 -.3515 999.9900 999.9900 -.1266 -.1945 .0953 .5934 .3859 .0210 164 ASP 164 -.0565 -1.1646 999.9900 999.9900 -.7687 -.6633 -.3113 .6709 .2617 -.3260 165 ILE 165 -2.8303 -3.0500 999.9900 999.9900 .3195 -1.8536 .3315 .2777 .3001 -.9903 166 SER 166 -2.9368 999.9900 .6576 999.9900 .2374 -.6806 .4637 .5182 .4955 -.2120 167 HIS 167 -1.1973 .2436 999.9900 999.9900 .4328 -.1736 .0650 .6462 .4040 .0381 168 VAL 168 -.4192 999.9900 -.2457 999.9900 .8778 .0710 -.1058 .6148 .3145 .1444 169 LEU 169 -2.1729 .5315 999.9900 999.9900 .7348 -.3022 .0553 .6737 .4160 -.0355 170 ARG 170 -.6367 .1080 999.9900 .6901 -.2445 .1214 -.0653 .5339 .2842 .1536 171 GLU 171 -1.6894 1.1195 999.9900 -1.0323 .2101 -.3480 -.1680 .5006 .2220 -.1766 172 ASP 172 -.3542 -.9304 999.9900 999.9900 -.5661 -.6169 -.3545 .2102 -.0251 -.3990 173 GLN 173 999.9900 .6267 999.9900 1.3059 999.9900 .9663 .1229 .2137 .1748 .5673 Means: -.4808 -.1578 -.1126 .4105 -.0740 -.1520 -.0198 .3906 .2189 -.0246 2.00 refined_19