1 GLU 1 999.9900 -.2267 999.9900 -1.0323 .4526 -.2688 .6466 .5302 .5831 .0741 2 ALA 2 -3.0686 999.9900 999.9900 999.9900 .7881 -1.1403 .3590 .4383 .4053 -.3708 3 GLU 3 -.4497 -1.2470 999.9900 -1.0323 .6899 -.5098 .2656 .6171 .4706 -.1927 4 VAL 4 -.7345 999.9900 .4980 999.9900 .1378 -.0329 -.0357 .6451 .3615 .1021 5 HIS 5 -3.0884 .5883 999.9900 999.9900 .5185 -.6605 -.1602 .3132 .1160 -.3657 6 ASN 6 -3.4329 .2165 999.9900 999.9900 .1006 -1.0386 .4987 .1943 .3211 -.4846 7 GLN 7 -3.1236 -.9749 999.9900 1.3059 .7486 -.5110 -.0187 .5181 .2944 -.2574 8 LEU 8 -.0766 -1.4996 999.9900 999.9900 -.2242 -.6001 -.7339 .4082 -.0677 -.4252 9 GLU 9 -.4325 1.1195 999.9900 -1.0323 .0814 -.0660 -3.3297 .6241 -1.0233 -.4949 10 ILE 10 .3059 .6227 999.9900 999.9900 -2.1444 -.4053 -1.2801 .6429 -.1583 -.3706 11 LYS 11 -.1765 -.5490 999.9900 .2868 .6340 .0964 -1.5252 -.0290 -.6524 -.1532 12 PHE 12 -.2560 .6915 999.9900 999.9900 .5495 .3283 -.0709 .5911 .3153 .3011 13 ARG 13 -.4439 .5934 999.9900 1.0005 .7064 .5714 -1.2343 .5686 -.1826 .3130 14 LEU 14 -.9308 -1.8410 999.9900 999.9900 .4774 -.7648 .0536 .6244 .3865 -.3233 15 THR 15 .1314 999.9900 -.8810 999.9900 .2056 -.1813 .4823 .3323 .3948 .0541 16 ASP 16 .0771 -1.5469 999.9900 999.9900 .9215 -.1828 .3685 .5878 .4965 .0816 17 GLY 17 1.1139 999.9900 999.9900 999.9900 .0036 .5587 -.0735 .6410 .3234 .4212 18 SER 18 -.2118 999.9900 .3727 999.9900 .7151 .2920 -.4454 .2996 -.0108 .1461 19 ASP 19 -.8891 -1.0518 999.9900 999.9900 .5121 -.4763 -1.4975 .3189 -.4380 -.5215 20 ILE 20 .0813 .6227 999.9900 999.9900 .2717 .3253 .0806 .2485 .1785 .2610 21 GLY 21 -1.3026 999.9900 999.9900 999.9900 -.0631 -.6828 .5945 .3590 .4637 -.1030 22 PRO 22 .3744 999.9900 999.9900 999.9900 -.4005 -.0130 -.2201 .1676 .0061 -.0196 23 LYS 23 -.2799 -1.5918 999.9900 1.0762 .0525 .0666 -.4580 -.4584 -.4582 -.0833 24 ALA 24 -1.0292 999.9900 999.9900 999.9900 .5367 -.2463 .2008 .5389 .3980 .0618 25 PHE 25 -.0168 .0765 999.9900 999.9900 -1.2178 -.3860 -.1582 -.3450 -.2672 -.3322 26 PRO 26 .6201 999.9900 999.9900 999.9900 .1827 .4014 .1514 .5056 .3580 .3649 27 ASP 27 .2994 -.9304 999.9900 999.9900 -.1266 -.2525 .6272 .5537 .5843 .0847 28 ALA 28 -.6970 999.9900 999.9900 999.9900 .0817 -.3076 .5208 .6278 .5832 .1333 29 THR 29 -.0745 999.9900 .4804 999.9900 .2932 .2330 .2021 .5890 .4278 .2980 30 THR 30 -.1761 999.9900 .4804 999.9900 .5164 .2735 .0861 .6818 .4336 .3177 31 VAL 31 -.2252 999.9900 .7395 999.9900 .2853 .2665 .6470 .6281 .6360 .4149 32 SER 32 .9076 999.9900 .6576 999.9900 .6931 .7528 .6241 .6767 .6548 .7118 33 ALA 33 .5364 999.9900 999.9900 999.9900 .4419 .4892 .6744 .6883 .6825 .5853 34 LEU 34 .9913 .5315 999.9900 999.9900 .7753 .7660 .1864 .2552 .2265 .5479 35 LYS 35 1.2214 -.3555 999.9900 -.4035 .6340 .1386 .5743 .4368 .4941 .2434 36 GLU 36 .8604 -2.8418 999.9900 .3501 .2865 -.3362 .3740 -1.1169 -.4957 -.3480 37 THR 37 1.2375 999.9900 .2916 999.9900 .1092 .5461 .4177 .6134 .5319 .5339 38 VAL 38 1.0462 999.9900 .5873 999.9900 .7810 .8049 .5132 .6520 .5941 .7159 39 ILE 39 .4667 -.0414 999.9900 999.9900 .8537 .4263 .3117 .6605 .5152 .4503 40 SER 40 .0652 999.9900 .3727 999.9900 .1597 .1992 .3188 .6533 .5140 .3140 41 GLU 41 .8171 .6194 999.9900 -1.0323 .2865 .1727 -.2061 .5660 .2443 .1751 42 TRP 42 -.2197 -.8273 999.9900 999.9900 1.0323 -.0049 .2607 .2929 .2795 .1078 43 PRO 43 -2.2066 999.9900 999.9900 999.9900 .7944 -.7061 .6196 .5405 .5735 -.0630 44 ARG 44 .3315 1.0858 999.9900 1.0005 .4407 .7718 .4890 .5453 .5219 .6991 45 GLU 45 .0468 1.0525 999.9900 1.1588 -1.2865 .2429 .5292 .4665 .4926 .3279 46 LYS 46 -.2683 1.1188 999.9900 .1140 .4783 .3114 -.6627 .6291 .0909 .2176 47 GLU 47 -.6240 .8034 999.9900 -1.0323 -.5746 -.3569 -.1708 .2285 .0621 -.2283 48 ASN 48 -.5668 -1.0869 999.9900 999.9900 -1.3432 -.9990 -.7336 .0533 -.2746 -.7355 49 GLY 49 -3.4864 999.9900 999.9900 999.9900 -1.1231 -2.3047 -.2914 -.0953 -.1825 -1.2491 50 PRO 50 -3.5209 999.9900 999.9900 999.9900 -.5244 -2.0226 -.2701 .1800 -.0075 -1.0338 51 LYS 51 -3.5196 -.2695 999.9900 1.2407 .6340 -.1347 -.5783 .3532 -.0349 -.1284 52 THR 52 -.2075 999.9900 .2916 999.9900 .5164 .2002 .3679 .5976 .5019 .3132 53 VAL 53 -.1888 999.9900 .7395 999.9900 .7394 .4300 .0957 .2451 .1829 .3262 54 LYS 54 1.2214 .3079 999.9900 1.0822 -1.2036 .4980 .5401 -.0399 .2018 .4272 55 GLU 55 -.1289 .4305 999.9900 -1.0323 -1.0906 -.4553 .1636 .5846 .4092 -.1788 56 VAL 56 -.1817 999.9900 .8055 999.9900 .6503 .4247 .5802 .6034 .5938 .4916 57 LYS 57 -.3286 1.1488 999.9900 1.1993 .5595 .7557 .1721 .6895 .4739 .6628 58 LEU 58 -.0977 -2.3037 999.9900 999.9900 -.1723 -.8579 -.0275 .0972 .0452 -.5008 59 ILE 59 -.2113 -.0236 999.9900 999.9900 -.5989 -.2779 .0576 .6162 .3835 -.0320 60 SER 60 -.3484 999.9900 .3727 999.9900 .8558 .2934 .3672 .4160 .3957 .3327 61 ALA 61 -1.7252 999.9900 999.9900 999.9900 .5367 -.5943 .3906 .5425 .4792 -.0638 62 GLY 62 1.0314 999.9900 999.9900 999.9900 .8277 .9295 .6363 .6440 .6406 .7848 63 LYS 63 -.3161 -1.4228 999.9900 -.0397 .5595 -.2518 -.1807 .5500 .2456 -.1271 64 VAL 64 -.2674 999.9900 .3968 999.9900 .8960 .3418 -.4532 .5908 .1558 .2326 65 LEU 65 -.7510 -1.4996 999.9900 999.9900 .5787 -.5573 -.7021 .2301 -.1583 -.4288 66 GLU 66 -.3633 -2.8418 999.9900 -1.0323 -1.8950 -1.5331 .3367 -.6662 -.2483 -1.0770 67 ASN 67 .6639 .2340 999.9900 999.9900 .1585 .3521 .2780 .4522 .3796 .3573 68 SER 68 .1178 999.9900 -.7153 999.9900 .7576 .0534 .4531 .6107 .5450 .2448 69 LYS 69 -1.2016 -.2562 999.9900 .8261 -.4103 -.0432 -.2983 .6279 .2420 .0162 70 THR 70 -.1094 999.9900 -.8810 999.9900 .2932 -.2324 .2463 .0870 .1534 -.0728 71 VAL 71 1.0462 999.9900 .5873 999.9900 .5258 .7198 .3471 .5079 .4409 .6029 72 LYS 72 .7090 .8340 999.9900 -.4035 -1.4057 -.1340 .6056 .1823 .3587 .0169 73 ASP 73 1.1285 -.4801 999.9900 999.9900 .6587 .4357 .4194 .6427 .5497 .4738 74 TYR 74 -.5197 .8376 999.9900 999.9900 -.2672 .0169 .4057 .6393 .5419 .2191 75 ARG 75 -.3457 .8164 999.9900 .7862 -.4506 .3185 -.7273 .6489 .0755 .2163 76 SER 76 -.1368 999.9900 .3727 999.9900 -.0193 .0722 -.0202 .1471 .0774 .0687 77 PRO 77 -3.8843 999.9900 999.9900 999.9900 .7944 -1.5449 .3329 .6619 .5248 -.5238 78 VAL 78 -4.3409 999.9900 .6672 999.9900 .6959 -.9926 -.7201 .1605 -.2064 -.7075 79 SER 79 -3.7598 999.9900 .8786 999.9900 .5215 -.7866 .5245 .6390 .5913 -.2392 80 ASN 80 -.7903 .1037 999.9900 999.9900 .7224 .0119 .5683 .5813 .5759 .2371 81 LEU 81 -1.2495 .8730 999.9900 999.9900 .6486 .0907 -2.1484 .4691 -.6215 -.2814 82 ALA 82 -1.8133 999.9900 999.9900 999.9900 .5367 -.6383 -1.5727 .3731 -.4376 -.6190 83 GLY 83 -2.9723 999.9900 999.9900 999.9900 .4883 -1.2420 .1933 .6425 .4429 -.4120 84 ALA 84 -.7791 999.9900 999.9900 999.9900 -.1129 -.4460 -.0695 .5546 .2946 -.1017 85 VAL 85 -.1473 999.9900 -.0276 999.9900 .4426 .0892 -.4096 .5998 .1792 .0916 86 THR 86 .5084 999.9900 .2916 999.9900 -.3332 .1556 -.4326 .3287 .0115 .0726 87 THR 87 .0164 999.9900 -.8810 999.9900 .2056 -.2197 -.3419 .5643 .1867 -.0873 88 MET 88 -.1902 .2906 999.9900 .9587 -.8385 .0552 .0373 .1957 .1297 .0756 89 HIS 89 -.4447 .4588 999.9900 999.9900 .3381 .1174 -.2349 .6158 .2614 .1466 90 VAL 90 .5332 999.9900 .5873 999.9900 -.2503 .2901 -1.7348 .4285 -.4729 -.0872 91 ILE 91 -.2299 -.3653 999.9900 999.9900 .4912 -.0347 -1.6476 .3249 -.4970 -.2853 92 ILE 92 -.3198 -.0177 999.9900 999.9900 -.5989 -.3121 -.7464 .6101 .0449 -.2145 93 GLN 93 -.7185 .4956 999.9900 1.3059 -.5521 .1327 -.6000 .3635 -.0380 .0491 94 ALA 94 -1.7252 999.9900 999.9900 999.9900 .7458 -.4897 .4678 .5839 .5355 .0181 95 PRO 95 -.1223 999.9900 999.9900 999.9900 .7618 .3198 -.3018 .6006 .2246 .2346 96 VAL 96 -.3818 999.9900 .8662 999.9900 -.2503 .0780 -.2921 .5918 .2235 .1068 97 THR 97 .0643 999.9900 -.8810 999.9900 .7246 -.0307 -3.4404 .4555 -1.1678 -.6154 98 GLU 98 -1.6894 .7809 999.9900 -1.0323 .1264 -.4536 -.3199 -.9028 -.6599 -.5062 99 LYS 99 -.6852 .7568 999.9900 .7677 -1.4057 .0402 -.1944 .3481 .1220 .0507 100 GLU 100 -1.0162 .7809 999.9900 -1.0323 .4218 -.2115 -.0396 .0216 -.0039 -.1440 101 LYS 101 999.9900 .8340 999.9900 .1140 999.9900 .3540 .4712 .3260 .3882 .3718 Means: -.5217 -.1158 .2619 .2973 .1576 -.0680 -.1152 .4019 .1857 .0141 2.00 refined_10