1 GLY 1 999.9900 999.9900 999.9900 999.9900 .6890 .6890 .5788 .5325 .5556 .6001 2 HIS 2 -3.0884 1.1349 999.9900 999.9900 .5185 -.4783 .1296 .0568 .0871 -.2497 3 HIS 3 -.5879 -.7214 999.9900 999.9900 -1.6368 -.9820 .2414 .3254 .2904 -.4759 4 HIS 4 -.5497 .3416 999.9900 999.9900 -1.6368 -.6150 .2490 .5587 .4297 -.2074 5 HIS 5 -.2950 -1.1713 999.9900 999.9900 .1122 -.4514 .0926 .2898 .2076 -.1943 6 HIS 6 -1.1190 -1.0384 999.9900 999.9900 .5967 -.5202 .3921 .6732 .5561 -.0991 7 HIS 7 -.5497 -1.0384 999.9900 999.9900 .5185 -.3566 -.1717 .5431 .2453 -.1396 8 LEU 8 -1.0889 -3.3760 999.9900 999.9900 .5293 -1.3119 -.1589 .1601 .0272 -.7869 9 GLU 9 -.6163 -2.8418 999.9900 1.1588 .0339 -.5663 .0644 -.1361 -.0526 -.3895 10 CYS 10 -1.2346 999.9900 .1296 999.9900 -1.7809 -.9620 .1752 .4656 .3446 -.4490 11 SER 11 -2.4175 999.9900 .3727 999.9900 -.1819 -.7423 .6211 .3027 .4353 -.2606 12 SER 12 .6980 999.9900 .3727 999.9900 -.0193 .3505 .4810 .2920 .3707 .3649 13 ASP 13 -.8507 -.3623 999.9900 999.9900 .6587 -.1848 -.0515 .5253 .2850 -.0161 14 SER 14 -2.2020 999.9900 -.7153 999.9900 .5215 -.7986 -.0071 .5357 .3095 -.3735 15 LEU 15 -1.6533 -1.4741 999.9900 999.9900 .7348 -.7975 -.5390 .5951 .1226 -.4673 16 GLN 16 -3.1236 .6727 999.9900 1.3059 .1188 -.2566 .0310 .4217 .2589 -.0956 17 LEU 17 -.4371 .8730 999.9900 999.9900 -3.2047 -.9229 -1.1006 .3903 -.2309 -.6958 18 HIS 18 -.6701 -.5551 999.9900 999.9900 -.1902 -.4718 -1.2470 .5628 -.1913 -.4199 19 ASN 19 -.7163 -.1757 999.9900 999.9900 -1.0852 -.6590 -.2562 .0642 -.0693 -.4338 20 VAL 20 .0764 999.9900 .8055 999.9900 .2144 .3654 .0760 .6447 .4077 .3634 21 PHE 21 -.2560 .8308 999.9900 999.9900 .5949 .3899 .3032 .4656 .3979 .3877 22 VAL 22 -.7345 999.9900 -.2457 999.9900 -2.9040 -1.2947 .2661 .4014 .3450 -.6433 23 TYR 23 -.8584 -.5727 999.9900 999.9900 .7784 -.2176 .2743 .1848 .2221 -.0387 24 GLY 24 -2.9723 999.9900 999.9900 999.9900 .2296 -1.3713 .2907 .6243 .4760 -.4569 25 SER 25 .8349 999.9900 .3727 999.9900 .7576 .6551 .3723 .4344 .4085 .5544 26 PHE 26 -1.1107 -.1815 999.9900 999.9900 .1482 -.3813 .4905 .6928 .6085 .0078 27 GLN 27 -1.3658 .7444 999.9900 1.3059 .5636 .3120 -.1293 .1175 .0147 .2061 28 ASP 28 -1.6875 -2.4630 999.9900 999.9900 -.2530 -1.4678 .5815 .3334 .4368 -.6977 29 PRO 29 .4698 999.9900 999.9900 999.9900 .2426 .3562 .6430 .3589 .4773 .4286 30 ASP 30 1.3227 -.5059 999.9900 999.9900 -.1266 .2301 .5356 .6202 .5849 .3692 31 VAL 31 1.0462 999.9900 .7395 999.9900 .1378 .6411 .6089 .6395 .6267 .6344 32 ILE 32 1.0067 -1.6252 999.9900 999.9900 -1.4322 -.6836 -1.5671 .0273 -.6371 -.7181 33 ASN 33 1.1117 -.5009 999.9900 999.9900 .8079 .4729 -.3650 -.9874 -.7280 .0133 34 VAL 34 -.2954 999.9900 .4980 999.9900 -1.5772 -.4582 .4225 .6307 .5440 -.0643 35 MET 35 .8064 -2.5481 999.9900 .9587 .7725 -.0026 .5038 .5234 .5152 .1694 36 LEU 36 -3.7702 -3.3760 999.9900 999.9900 -.9806 -2.7089 .1342 -.5789 -.2817 -1.7143 37 ASP 37 -3.3417 -.2599 999.9900 999.9900 .4469 -1.0516 -.0184 .6175 .3526 -.5111 38 ARG 38 -1.6049 .6306 999.9900 .1593 -1.3564 -.4024 .0845 .3209 .2224 -.2295 39 THR 39 -1.0285 999.9900 -.8810 999.9900 .5490 -.4535 .2512 .3296 .2969 -.1559 40 PRO 40 .1514 999.9900 999.9900 999.9900 -1.3105 -.5796 .6685 .3655 .4918 -.0313 41 GLU 41 -1.2516 .7809 999.9900 -1.0323 -1.5390 -.7605 -.0293 .5513 .3094 -.4200 42 ILE 42 -.6670 -.3653 999.9900 999.9900 -1.4322 -.8215 -.7159 .5200 .0050 -.5321 43 VAL 43 .0764 999.9900 -1.0788 999.9900 .5258 -.1588 -1.1317 .4028 -.2366 -.2411 44 SER 44 -.5457 999.9900 -.7153 999.9900 -.3096 -.5236 -.3400 .4112 .0982 -.2999 45 ALA 45 -.5509 999.9900 999.9900 999.9900 .6708 .0599 -.5324 .6118 .1350 .0498 46 THR 46 .5084 999.9900 .7650 999.9900 .1092 .4609 -.2660 .5658 .2192 .3365 47 LEU 47 -.8349 -.0669 999.9900 999.9900 .9730 .0237 .4613 .4703 .4665 .2005 48 PRO 48 -1.3581 999.9900 999.9900 999.9900 .7944 -.2819 .1869 .5554 .4018 .0446 49 GLY 49 .6263 999.9900 999.9900 999.9900 .4101 .5182 .3697 .6606 .5313 .5167 50 PHE 50 .2240 .5510 999.9900 999.9900 -.0962 .2262 -.6048 .3528 -.0462 .0853 51 GLN 51 -.3854 .1562 999.9900 1.3059 .3348 .3529 .2050 .5253 .3918 .3570 52 ARG 52 -.3136 -.0184 999.9900 2.5020 -.8847 .7575 -.4873 .5997 .1468 .5571 53 PHE 53 .1032 -1.5726 999.9900 999.9900 -.1944 -.5546 -.6483 .1886 -.1601 -.4247 54 ARG 54 -.7709 -2.8571 999.9900 .5548 .1299 -.4777 .2894 .5454 .4387 -.2220 55 LEU 55 -2.0123 -1.2835 999.9900 999.9900 .9565 -.7798 -.5399 .1469 -.1393 -.5465 56 LYS 56 -1.6740 -2.1617 999.9900 .4778 -.8987 -.7558 -.0745 -.8118 -.5046 -.6665 57 GLY 57 -1.6434 999.9900 999.9900 999.9900 -.5578 -1.1006 .1176 -.0873 .0037 -.5427 58 ARG 58 -.6367 -2.8571 999.9900 .1593 -.5739 -.7498 .0251 .1267 .0843 -.5139 59 LEU 59 -.8682 .3099 999.9900 999.9900 -.9806 -.5130 .4131 .5234 .4774 -.1205 60 TYR 60 -1.1564 .3309 999.9900 999.9900 -.7591 -.5282 .5412 -.0351 .2050 -.2157 61 PRO 61 -2.8996 999.9900 999.9900 999.9900 -1.3105 -2.1051 -.3322 .2729 .0208 -1.0674 62 CYS 62 -2.1588 999.9900 .1296 999.9900 .5249 -.5014 .1630 .3990 .3006 -.1885 63 ILE 63 -.2736 -.0177 999.9900 999.9900 -.2211 -.1708 -.1253 .0029 -.0505 -.1270 64 VAL 64 -.3288 999.9900 -.0276 999.9900 -.3121 -.2228 .4048 .3787 .3896 .0230 65 PRO 65 -.0828 999.9900 999.9900 999.9900 .6931 .3051 .2233 .5428 .4097 .3441 66 SER 66 .2241 999.9900 -.7153 999.9900 -.1819 -.2244 .3248 .6773 .5304 .0658 67 GLU 67 .6833 1.1195 999.9900 .3501 .6424 .6988 .3673 .5395 .4677 .6170 68 LYS 68 -2.4227 .0632 999.9900 .3240 -.4103 -.4244 -.4599 .3608 .0188 -.3173 69 GLY 69 -.9159 999.9900 999.9900 999.9900 -.8367 -.8763 -1.5838 .6005 -.3703 -.6840 70 GLU 70 -.9196 -1.0866 999.9900 .3501 -.7952 -.6128 -.4650 -.1072 -.2563 -.5039 71 VAL 71 .4077 999.9900 -.2457 999.9900 .1378 .0999 -.0278 .6812 .3858 .1906 72 HIS 72 -.2950 -1.1713 999.9900 999.9900 -.6493 -.7052 .2907 .5471 .4402 -.2556 73 GLY 73 -2.0431 999.9900 999.9900 999.9900 -.3938 -1.2185 .1219 .7047 .4457 -.4026 74 LYS 74 -.2799 .2165 999.9900 -.0770 -1.4057 -.3246 .2015 .5907 .4285 -.1187 75 VAL 75 .5332 999.9900 .3968 999.9900 .5521 .4940 -.1815 .6201 .2861 .3841 76 LEU 76 -.4108 -1.5262 999.9900 999.9900 -.3982 -.7784 -1.4217 .3274 -.4014 -.6859 77 MET 77 -.3657 .0266 999.9900 .9587 .5203 .2850 -.9025 .0960 -.3201 .0556 78 GLY 78 .1123 999.9900 999.9900 999.9900 .9364 .5244 .4150 .6797 .5620 .5358 79 VAL 79 -.6924 999.9900 .3968 999.9900 .1378 -.0526 -.5025 .5700 .1231 -.0181 80 THR 80 -.1608 999.9900 .2916 999.9900 .4476 .1928 .1486 .4108 .3015 .2275 81 SER 81 .7360 999.9900 -.7153 999.9900 -.9994 -.3262 .6347 .6727 .6568 .0657 82 ASP 82 1.1359 -1.7735 999.9900 999.9900 .7866 .0497 .3359 .6571 .5232 .2284 83 GLU 83 .8171 .6303 999.9900 -1.0323 -.4821 -.0168 .3542 .3514 .3526 .1064 84 LEU 84 .8182 .5563 999.9900 999.9900 .7753 .7166 .5469 .4813 .5086 .6356 85 GLU 85 .8733 1.1195 999.9900 -1.0323 .0339 .2486 .5581 .5502 .5535 .3505 86 ASN 86 .6990 -3.3254 999.9900 999.9900 -.5831 -1.0698 .5593 .3403 .4316 -.4620 87 LEU 87 1.1349 .8710 999.9900 999.9900 .3942 .8000 .6120 .4543 .5200 .6933 88 ASP 88 1.1285 -1.3328 999.9900 999.9900 .5431 .1130 .0776 .5527 .3547 .1938 89 ALA 89 .3637 999.9900 999.9900 999.9900 .5367 .4502 .4922 .6753 .5990 .5170 90 VAL 90 -.1888 999.9900 .9224 999.9900 .2505 .3280 .2174 .4826 .3721 .3368 91 GLU 91 -.1289 .4305 999.9900 .3501 -1.0906 -.1097 .4182 .6252 .5389 .1008 92 GLY 92 .0582 999.9900 999.9900 999.9900 .7185 .3883 .3572 .4066 .3847 .3851 93 ASN 93 1.1678 -1.0148 999.9900 999.9900 -.1777 -.0082 .4672 .3980 .4268 .1681 94 GLU 94 -2.2616 1.1195 999.9900 -1.0323 .5923 -.3956 .3701 .6240 .5182 -.0980 95 TYR 95 -.2656 .5297 999.9900 999.9900 -.1498 .0381 .4476 .5282 .4946 .2180 96 GLU 96 -.3533 -.3402 999.9900 -1.0323 .0814 -.4111 -.1673 .4022 .1649 -.2349 97 ARG 97 -.8053 .7238 999.9900 .5548 .4407 .2938 -.7725 .5312 -.0120 .1754 98 VAL 98 -.8595 999.9900 -1.0788 999.9900 -.0858 -.6747 -1.7444 .2561 -.5775 -.7025 99 THR 99 .4171 999.9900 -.8810 999.9900 -.8522 -.4387 -.7914 .1030 -.2696 -.4009 100 VAL 100 -.4097 999.9900 -.2457 999.9900 .5776 -.0259 -.0834 .6851 .3649 .1048 101 GLY 101 -1.1293 999.9900 999.9900 999.9900 .4303 -.3495 -.7054 .6507 .0480 -.1884 102 ILE 102 -1.4952 -2.1272 999.9900 999.9900 -.1449 -1.2557 -.8261 .4564 -.0779 -.8274 103 VAL 103 .5686 999.9900 .5873 999.9900 -.1376 .3395 -.1085 .5472 .2740 .2914 104 ARG 104 -.9010 .8024 999.9900 .9503 .2983 .4201 .4871 .3166 .3876 .4149 105 GLU 105 .4426 .5701 999.9900 -1.0323 .5923 .1432 .4816 .5468 .5196 .2668 106 ASP 106 .3270 -.3623 999.9900 999.9900 -2.9873 -1.0075 .3248 .3820 .3582 -.4632 107 ASN 107 -.6706 -.2320 999.9900 999.9900 -.5831 -.4952 .5667 .5821 .5757 -.0674 108 SER 108 -2.4175 999.9900 -.7153 999.9900 .1597 -.9910 .1005 .3428 .2419 -.5060 109 GLU 109 -.3633 .6687 999.9900 1.1588 .5390 .5008 -.8041 .6143 .0233 .3023 110 LYS 110 -.2400 .1550 999.9900 -.0770 .5062 .0534 -.9576 .6525 -.0184 -.0054 111 MET 111 -.5247 .9878 999.9900 .9587 .6113 .5083 -2.1796 .4512 -.6450 .0508 112 ALA 112 -1.1448 999.9900 999.9900 999.9900 -.2278 -.6863 .0325 .6473 .3911 -.1732 113 VAL 113 -1.2342 999.9900 .1416 999.9900 -.3121 -.4682 -.1754 .6664 .3156 -.1827 114 LYS 114 -.3811 -2.1617 999.9900 .5131 .8457 -.1341 -.0076 .5030 .2902 -.0251 115 THR 115 -1.0935 999.9900 -.8810 999.9900 -.2561 -.7436 .2309 .5281 .4043 -.2943 116 TYR 116 -.2794 .4149 999.9900 999.9900 .7784 .3047 .0899 .6216 .4001 .3251 117 MET 117 -.9371 .0095 999.9900 .9587 .5203 .1378 -.0514 .3113 .1602 .1352 118 TRP 118 -.0620 -.0403 999.9900 999.9900 -1.6678 -.5900 .3177 .4801 .4124 -.1945 119 ILE 119 .6852 -.0414 999.9900 999.9900 -2.8566 -.7376 .1152 .4325 .3003 -.3330 120 ASN 120 -1.1054 -1.0148 999.9900 999.9900 .9106 -.4032 .6298 .1545 .3525 -.0851 121 LYS 121 -3.0472 -1.9682 999.9900 .2495 .1791 -.8674 -.9010 -1.5824 -1.2985 -.9744 122 ALA 122 -1.2072 999.9900 999.9900 999.9900 -.8374 -1.0223 .4945 .5286 .5144 -.2554 123 ASP 123 -.1788 -1.8420 999.9900 999.9900 .5431 -.4926 .6160 .2604 .4085 -.1203 124 PRO 124 -.8137 999.9900 999.9900 999.9900 -.4005 -.6071 .4722 .5502 .5177 -.0479 125 ASP 125 .3371 -1.2611 999.9900 999.9900 -1.0225 -.6488 .4112 .5112 .4695 -.2048 126 MET 126 -.3657 -.2135 999.9900 .9587 -.3043 .0188 .0697 .4957 .3182 .1068 127 PHE 127 -.0017 .9147 999.9900 999.9900 .7193 .5441 .0936 .6599 .4239 .4772 128 GLY 128 -2.6716 999.9900 999.9900 999.9900 -.2133 -1.4424 .3074 .6580 .5022 -.4798 129 GLU 129 -.7537 .8793 999.9900 -1.0323 -.1867 -.2734 -2.6771 .1225 -1.0440 -.6080 130 TRP 130 -.6924 -3.3859 999.9900 999.9900 .2792 -1.2664 -.1964 -2.2983 -1.4225 -1.2588 131 ASN 131 .1451 -1.4522 999.9900 999.9900 .3587 -.3161 .1267 .6014 .4036 -.0441 132 PHE 132 .8041 .8396 999.9900 999.9900 -.0075 .5454 .5023 .6722 .6014 .5622 133 GLU 133 .8733 .6687 999.9900 -1.0323 .0339 .1359 .3529 .6520 .5274 .2581 134 GLU 134 1.0761 .7809 999.9900 -1.0323 .3223 .2867 .5987 .6427 .6244 .3981 135 TRP 135 .5979 -.0403 999.9900 999.9900 -1.6678 -.3700 .4700 .3169 .3807 -.0646 136 LYS 136 .9451 .7020 999.9900 .2495 -.5755 .3141 .6068 .2840 .4185 .3516 137 ARG 137 .9011 .1455 999.9900 1.2208 -1.7309 .3515 .0472 .3163 .2042 .3030 138 LEU 138 -.2311 .8710 999.9900 999.9900 -.7775 -.0458 .2088 .1724 .1876 .0487 139 HIS 139 1.0849 -.0777 999.9900 999.9900 .5185 .5086 .4667 .5718 .5280 .5128 140 LYS 140 .8536 .8340 999.9900 .6177 -.4103 .5025 .3816 .6175 .5192 .5017 141 LYS 141 .7090 -.2695 999.9900 .4405 .1791 .2999 .5445 .4642 .4977 .3583 142 LYS 142 1.2214 -.6595 999.9900 .6133 -.1497 .3278 -.1131 .3942 .1828 .2743 143 PHE 143 .0766 -.1288 999.9900 999.9900 -.0075 -.0199 .2143 .2436 .2314 .0797 144 ILE 144 .0556 -.0177 999.9900 999.9900 .7362 .2580 .1112 .2169 .1729 .2204 145 GLU 145 .0908 .8793 999.9900 -1.0323 .4218 .0899 .4362 .4938 .4698 .2149 146 THR 146 .1421 999.9900 -.2947 999.9900 -1.6680 -.6069 .2837 .5610 .4455 -.1952 147 PHE 147 .6090 -.8310 999.9900 999.9900 -.0075 -.0765 -.0131 .6402 .3680 .0795 148 LYS 148 1.0429 -.2695 999.9900 .1140 .5595 .3122 .5648 .2009 .3526 .3324 149 LYS 149 .8536 1.1488 999.9900 .1731 .2547 .5206 .6842 .5933 .6312 .5544 150 ILE 150 1.0115 .6227 999.9900 999.9900 .4912 .7085 .5713 .5419 .5541 .6477 151 MET 151 .8434 .5321 999.9900 .9587 .3104 .6612 .2574 .4079 .3452 .5517 152 GLU 152 1.0761 .4305 999.9900 -1.0323 .6899 .2910 .4367 .5906 .5265 .3652 153 CYS 153 .8160 999.9900 .1296 999.9900 .8268 .5908 .4692 .5360 .5082 .5555 154 LYS 154 -.2512 .1621 999.9900 .8416 -.4892 .2210 .2729 .6187 .4746 .2852 155 LYS 155 -2.0221 -.2695 999.9900 .1140 .5595 -.3008 -.1526 .5327 .2471 -.1606 156 LYS 156 -.2075 .6560 999.9900 .4411 .1791 .3020 .5443 .4777 .5055 .3617 157 PRO 157 -3.5209 999.9900 999.9900 999.9900 .6931 -1.4139 .2259 .2955 .2665 -.5766 158 GLN 158 -.6340 1.1815 999.9900 1.3059 .6133 .6167 .0077 .4258 .2516 .4834 159 GLY 159 -1.1609 999.9900 999.9900 999.9900 .8897 -.1356 .4286 .6795 .5680 .2092 160 GLN 160 -1.9302 .6267 999.9900 1.3059 -.0576 -.0138 -.3736 .3999 .0776 -.0048 161 GLY 161 -2.6716 999.9900 999.9900 999.9900 -.5578 -1.6147 .2494 -.1409 .0326 -.7802 162 ASN 162 -.3781 -.1227 999.9900 999.9900 .7518 .0837 -.4925 .2506 -.0590 .0018 163 ASP 163 -1.3872 -.9304 999.9900 999.9900 .1337 -.7280 -.3614 .4666 .1216 -.4157 164 ASP 164 -.2689 -.8657 999.9900 999.9900 .5121 -.2075 .3771 .4878 .4417 .0485 165 ILE 165 -2.2875 -.4893 999.9900 999.9900 .8537 -.6410 -.1268 .2497 .0928 -.3600 166 SER 166 -2.3021 999.9900 .8786 999.9900 .5740 -.2832 -.3515 .1902 -.0355 -.2021 167 HIS 167 -.7615 .2436 999.9900 999.9900 .9611 .1477 .0003 .4252 .2482 .1738 168 VAL 168 -.6396 999.9900 .1416 999.9900 .3827 -.0384 .2479 .4807 .3837 .1227 169 LEU 169 -2.1729 .8730 999.9900 999.9900 -.8739 -.7246 .3746 .6013 .5068 -.2396 170 ARG 170 -.4063 -.0184 999.9900 .6901 -.8847 .0142 -.8218 .3251 -.1528 -.0608 171 GLU 171 -.7734 -.4402 999.9900 -1.0323 .2491 -.4992 -.3888 .3051 .0159 -.3468 172 ASP 172 .0267 -.7325 999.9900 999.9900 .6026 -.0344 -.5110 .1551 -.1224 -.0918 173 GLN 173 999.9900 -2.6982 999.9900 1.3059 999.9900 -.6962 -.5535 -.4739 -.5080 -.6049 Means: -.4886 -.3432 -.0414 .3757 -.0765 -.1938 .0225 .3853 .2335 -.0433 2.00 refined_4