1 GLY 1 999.9900 999.9900 999.9900 999.9900 .7039 .7039 .1894 .6387 .4141 .5107 2 HIS 2 -.7145 .3722 999.9900 999.9900 -.6493 -.3306 .1509 .6077 .4174 -.0466 3 HIS 3 -.0587 .4588 999.9900 999.9900 -1.6368 -.4122 -.1470 .4101 .1780 -.1947 4 HIS 4 -.3517 -.1263 999.9900 999.9900 -1.6368 -.7049 -.2301 .5734 .2386 -.3543 5 HIS 5 -1.9498 -.4813 999.9900 999.9900 -.1902 -.8738 -.4743 .2456 -.0544 -.5700 6 HIS 6 -.2681 -1.1713 999.9900 999.9900 .5185 -.3070 -.6628 .1847 -.1684 -.2798 7 HIS 7 -.8643 -.3484 999.9900 999.9900 .1122 -.3668 -.9639 .2014 -.2842 -.3726 8 LEU 8 -1.7747 .8730 999.9900 999.9900 .2713 -.2101 -.5859 .4524 .0197 -.1528 9 GLU 9 -1.6450 -1.4588 999.9900 .3501 .4526 -.5753 -.7519 .1354 -.2343 -.4863 10 CYS 10 -1.3337 999.9900 .1296 999.9900 -1.7809 -.9950 -.2428 .3763 .1184 -.5703 11 SER 11 -.4229 999.9900 -.0289 999.9900 -.3810 -.2776 .0893 .5203 .3407 -.0447 12 SER 12 .4341 999.9900 -.0289 999.9900 -1.1621 -.2523 .6035 .2704 .4092 .0234 13 ASP 13 -2.3854 -.5059 999.9900 999.9900 -.3226 -1.0713 -.3516 -.0512 -.1764 -.7233 14 SER 14 -1.5945 999.9900 -.7153 999.9900 -1.3611 -1.2237 -.1731 .5810 .2668 -.6526 15 LEU 15 -.4108 -1.5832 999.9900 999.9900 -.9806 -.9915 -1.6330 .3359 -.4845 -.8543 16 GLN 16 -.4306 1.0195 999.9900 1.3059 -1.6155 .0698 -.8825 .4700 -.0935 -.0222 17 LEU 17 -.4416 .8730 999.9900 999.9900 -1.8015 -.4567 -3.2275 .0758 -1.3006 -.9044 18 HIS 18 -.5497 .0128 999.9900 999.9900 -.0263 -.1877 -4.1213 .5928 -1.3714 -.8183 19 ASN 19 -1.1452 -.2320 999.9900 999.9900 -1.0852 -.8208 -1.4669 -.2158 -.7371 -.8290 20 VAL 20 .4158 999.9900 .7395 999.9900 .1768 .4441 .1336 .5821 .3952 .4096 21 PHE 21 -.2560 .8308 999.9900 999.9900 -.1944 .1268 -.3806 .4884 .1263 .0977 22 VAL 22 .3116 999.9900 -.2457 999.9900 -.7002 -.2114 .0104 .4348 .2580 -.0378 23 TYR 23 .3338 -.5304 999.9900 999.9900 .7393 .1809 .5666 .5627 .5643 .3344 24 GLY 24 -3.4864 999.9900 999.9900 999.9900 -.0631 -1.7747 .5055 .6215 .5699 -.6056 25 SER 25 .9506 999.9900 .3727 999.9900 .9098 .7444 .2610 .3052 .2868 .5599 26 PHE 26 -1.9971 .5863 999.9900 999.9900 .5949 -.2720 .4380 .6555 .5649 .0555 27 GLN 27 -1.8275 .6267 999.9900 1.3059 .7898 .2237 -.1202 .3924 .1788 .1945 28 ASP 28 -1.6875 -1.4542 999.9900 999.9900 .5733 -.8561 .4510 .0524 .2185 -.4130 29 PRO 29 .4698 999.9900 999.9900 999.9900 -.5244 -.0273 .2310 .5349 .4082 .1778 30 ASP 30 .9343 -.2599 999.9900 999.9900 -.1878 .1622 .5878 .5834 .5852 .3316 31 VAL 31 .5660 999.9900 -.2457 999.9900 -.1376 .0609 .3534 .1879 .2569 .1448 32 ILE 32 .6852 -1.4972 999.9900 999.9900 -.4906 -.4342 -.4966 .2849 -.0407 -.3029 33 ASN 33 1.1117 -1.4522 999.9900 999.9900 .5940 .0845 .1972 -.4460 -.1780 .0010 34 VAL 34 -.2954 999.9900 .8055 999.9900 -.5257 -.0052 .3924 .5889 .5070 .1931 35 MET 35 .6473 -1.1064 999.9900 1.7963 -1.9874 -.1626 .4708 .3530 .4021 .0289 36 LEU 36 -3.7702 -2.9612 999.9900 999.9900 -.9806 -2.5706 .2292 -.2581 -.0550 -1.5482 37 ASP 37 -3.3417 -.2599 999.9900 999.9900 .3772 -1.0748 -.2073 .1820 .0198 -.6499 38 ARG 38 -1.1554 1.0644 999.9900 .1593 .4407 .1337 -.1644 .6497 .3105 .1648 39 THR 39 -1.8890 999.9900 .7650 999.9900 -1.1761 -.7667 .3233 .4880 .4194 -.2978 40 PRO 40 .5449 999.9900 999.9900 999.9900 .4496 .4973 .4511 .5115 .4863 .4893 41 GLU 41 -.2789 -.3559 999.9900 .3501 -1.5390 -.4559 .2119 .5469 .4074 -.1775 42 ILE 42 .0813 -3.0500 999.9900 999.9900 -.8571 -1.2753 -.2579 .6069 .2466 -.6954 43 VAL 43 .0764 999.9900 -1.0788 999.9900 -1.0415 -.6813 .2501 .5859 .4460 -.2416 44 SER 44 -.5457 999.9900 -.7153 999.9900 .3088 -.3174 .1931 .5833 .4207 -.0352 45 ALA 45 -.7438 999.9900 999.9900 999.9900 .7881 .0221 -1.0099 .6588 -.0365 -.0767 46 THR 46 .4909 999.9900 .6346 999.9900 -.0562 .3564 -.3723 .5688 .1767 .2532 47 LEU 47 -1.4828 .5315 999.9900 999.9900 .7753 -.0587 .3132 .4538 .3952 .1182 48 PRO 48 -.2605 999.9900 999.9900 999.9900 .7944 .2669 -.0433 .5765 .3183 .2668 49 GLY 49 .6263 999.9900 999.9900 999.9900 .6270 .6267 .3760 .6970 .5543 .5816 50 PHE 50 .2240 .5510 999.9900 999.9900 .7573 .5108 .3636 .5663 .4818 .4924 51 GLN 51 -.3034 .1562 999.9900 1.3059 -1.2230 -.0161 .6136 .6327 .6247 .1970 52 ARG 52 -.4063 -1.8960 999.9900 .1593 .4837 -.3000 -1.4708 .2019 -.4951 -.3956 53 PHE 53 .1032 .1608 999.9900 999.9900 -.0962 .0559 -.1163 .3352 .1471 .0773 54 ARG 54 -.4439 -2.8571 999.9900 .5548 .5640 -.3255 -1.0294 -.4828 -.7105 -.4485 55 LEU 55 -3.3085 .3099 999.9900 999.9900 -1.8015 -1.6000 .5156 -.4541 -.0501 -.9477 56 LYS 56 -2.7709 .8340 999.9900 .9312 -.1497 -.0448 .2153 .1379 .1702 .0184 57 GLY 57 -2.1575 999.9900 999.9900 999.9900 .0036 -1.0769 .0311 .4550 .2666 -.4169 58 ARG 58 -1.6049 -1.8960 999.9900 .5548 .0662 -.4650 -.3241 .4887 .1500 -.3086 59 LEU 59 -1.2649 .3099 999.9900 999.9900 -1.5756 -.8435 -1.5648 .2945 -.4802 -.7602 60 TYR 60 -1.0108 .2608 999.9900 999.9900 -.7591 -.5030 .4641 .0127 .2008 -.2065 61 PRO 61 -2.5362 999.9900 999.9900 999.9900 -1.6867 -2.1115 .0500 .0868 .0714 -1.0215 62 CYS 62 -.0229 999.9900 .1296 999.9900 .8268 .3112 .2878 .5233 .4252 .3489 63 ILE 63 .0813 -.0177 999.9900 999.9900 -1.4322 -.4562 -.0147 .4816 .2748 -.1803 64 VAL 64 -.3288 999.9900 -1.0788 999.9900 .5776 -.2767 .4046 .0418 .1930 -.0767 65 PRO 65 -.0828 999.9900 999.9900 999.9900 .9143 .4157 .0023 .3899 .2284 .3059 66 SER 66 -.3484 999.9900 .3727 999.9900 -1.9795 -.6517 -.5271 .4163 .0232 -.4132 67 GLU 67 .0468 -.1645 999.9900 -1.0323 .3568 -.1983 .5653 .6255 .6004 .0663 68 LYS 68 -1.6300 1.1488 999.9900 .1140 -.6710 -.1848 .5656 .5950 .5828 .0338 69 GLY 69 -1.0150 999.9900 999.9900 999.9900 -.6865 -.8507 .5830 .5946 .5894 -.1310 70 GLU 70 -.9196 -.2533 999.9900 -1.0323 .3568 -.4621 -.1501 .4069 .1748 -.2653 71 VAL 71 .4077 999.9900 .8055 999.9900 -.3121 .3003 -.5126 .6604 .1716 .2098 72 HIS 72 -.5132 -1.1713 999.9900 999.9900 .1122 -.5241 -1.0215 .3135 -.2428 -.4561 73 GLY 73 -1.2645 999.9900 999.9900 999.9900 -.9224 -1.0935 -2.2718 .6633 -.6412 -.9488 74 LYS 74 -.2345 -1.5918 999.9900 .1731 -.4103 -.3781 -.7102 .5272 .0116 -.2962 75 VAL 75 .5332 999.9900 .9224 999.9900 .1378 .5311 .3331 .5744 .4738 .5002 76 LEU 76 -.7094 .8730 999.9900 999.9900 .4774 .2137 .3802 .3776 .3787 .2798 77 MET 77 -.3206 .3567 999.9900 .9587 .5203 .3788 -1.1480 .4880 -.1937 .1425 78 GLY 78 -.3903 999.9900 999.9900 999.9900 .4883 .0490 -.0525 .6314 .3274 .1692 79 VAL 79 -.4842 999.9900 .8662 999.9900 .5521 .3114 -.4238 .5974 .1719 .2215 80 THR 80 -.1608 999.9900 .4804 999.9900 .8957 .4051 .1751 .3891 .2999 .3559 81 SER 81 1.0911 999.9900 .8786 999.9900 -.0193 .6501 .5865 .3877 .4705 .5849 82 ASP 82 .6354 -.5059 999.9900 999.9900 .5431 .2242 .4876 .6304 .5709 .3581 83 GLU 83 1.0761 .8332 999.9900 -1.0323 -.1261 .1877 .5390 .3068 .4035 .2661 84 LEU 84 .8182 .3261 999.9900 999.9900 .9730 .7058 .5695 .6314 .6056 .6636 85 GLU 85 .6833 1.2631 999.9900 -1.0323 .2865 .3001 .5288 .6442 .5961 .3956 86 ASN 86 1.1272 -1.5725 999.9900 999.9900 .8607 .1385 .5708 .4572 .5046 .2887 87 LEU 87 1.1349 .8710 999.9900 999.9900 .2381 .7480 .6645 .6299 .6443 .7077 88 ASP 88 1.1285 -.5059 999.9900 999.9900 .2628 .2951 .2023 .6625 .4708 .3501 89 ALA 89 .6496 999.9900 999.9900 999.9900 .5367 .5932 .5645 .6491 .6139 .6000 90 VAL 90 -.1888 999.9900 .9747 999.9900 -.1376 .2161 .0139 .4585 .2733 .2241 91 GLU 91 -.1289 .5701 999.9900 -1.0323 -1.0906 -.4204 .5967 .6428 .6236 -.0737 92 GLY 92 -.3460 999.9900 999.9900 999.9900 .8897 .2718 .4159 .1032 .2422 .2657 93 ASN 93 1.1272 1.0524 999.9900 999.9900 .1585 .7794 .6059 .6012 .6032 .7091 94 GLU 94 -1.0629 .4305 999.9900 .3501 -.7952 -.2694 .6564 .6292 .6405 .0347 95 TYR 95 -.3077 .4149 999.9900 999.9900 -.1498 -.0142 .4799 .5899 .5441 .2055 96 GLU 96 -.3484 -.2267 999.9900 .3501 .1264 -.0246 .3124 .6021 .4814 .1360 97 ARG 97 -.8053 .7238 999.9900 .6901 .7064 .4010 -.3774 .5614 .1702 .3127 98 VAL 98 -.0582 999.9900 -.2457 999.9900 .4989 .0650 -.3106 .6133 .2283 .0995 99 THR 99 -.0475 999.9900 -.8810 999.9900 -.7236 -.5507 -.1108 .4568 .2203 -.2612 100 VAL 100 -.3548 999.9900 -.2457 999.9900 .5258 -.0249 -.1948 .6637 .3060 .0789 101 GLY 101 -1.5840 999.9900 999.9900 999.9900 .4101 -.5870 -.5447 .6704 .1304 -.2620 102 ILE 102 -.4396 -2.2551 999.9900 999.9900 .3195 -.7917 -1.3159 .3707 -.3321 -.6641 103 VAL 103 .5332 999.9900 .7395 999.9900 .7394 .6707 .1086 .5646 .3746 .5371 104 ARG 104 -.5052 1.0858 999.9900 .1593 .8581 .3515 .4339 .6123 .5380 .4005 105 GLU 105 -.3012 .8793 999.9900 -1.0323 -1.0906 -.3862 .6651 .5446 .5948 -.0559 106 ASP 106 -1.0681 -.7868 999.9900 999.9900 .3772 -.4926 .1271 -.2459 -.0905 -.3193 107 ASN 107 -2.1824 -.2320 999.9900 999.9900 .9106 -.5013 -.1205 .0791 -.0041 -.3090 108 SER 108 -3.7598 999.9900 -.0289 999.9900 -.1244 -1.3043 .5983 .6663 .6380 -.5297 109 GLU 109 -.4497 -.3402 999.9900 -1.0323 .6424 -.2950 -.5590 .5542 .0903 -.1974 110 LYS 110 -.3038 -.0529 999.9900 1.4207 -.6710 .3627 -1.7569 .4388 -.4761 .0708 111 MET 111 -.6588 .3244 999.9900 2.2863 .9122 .7160 -2.7137 .2805 -.9671 .0718 112 ALA 112 -.9131 999.9900 999.9900 999.9900 -.1129 -.5130 -.2933 .5702 .2104 -.1873 113 VAL 113 -1.4748 999.9900 -.5532 999.9900 -1.3636 -1.1305 -.3252 .6022 .2158 -.6229 114 LYS 114 -.3811 -1.6955 999.9900 .3546 -.4892 -.3713 -.8937 .1061 -.3105 -.3777 115 THR 115 -.5830 999.9900 -.8810 999.9900 .3342 -.3766 -.6945 .4482 -.0279 -.2752 116 TYR 116 -.2794 -.0856 999.9900 999.9900 .4594 .0315 -.1688 .5500 .2505 .0951 117 MET 117 -.9371 -.2135 999.9900 .9587 .7725 .1451 -.2973 .2579 .0266 .0902 118 TRP 118 .0151 -.5700 999.9900 999.9900 -1.6678 -.7409 .0339 -.0081 .0094 -.4393 119 ILE 119 1.0115 -3.0500 999.9900 999.9900 .3195 -.5730 -.0697 -.0152 -.0379 -.3608 120 ASN 120 -.5865 .2165 999.9900 999.9900 -1.3432 -.5711 -.3075 .4694 .1457 -.3103 121 LYS 121 -.0957 .4914 999.9900 -.4035 -.4892 -.1801 .2860 .3143 .3025 -.0429 122 ALA 122 -2.2093 999.9900 999.9900 999.9900 .2428 -.9833 -.1134 .3157 .1369 -.4411 123 ASP 123 -.3819 -1.1062 999.9900 999.9900 .3772 -.3703 .5939 .4987 .5384 -.0037 124 PRO 124 -1.3449 999.9900 999.9900 999.9900 .2989 -.5230 .4714 .5515 .5181 -.0058 125 ASP 125 -.9728 -.9533 999.9900 999.9900 .8336 -.3641 .3118 .2253 .2613 -.1111 126 MET 126 -1.0204 -.2892 999.9900 .9587 -.1136 -.1161 -1.0099 .2228 -.2908 -.2086 127 PHE 127 -.0017 .4845 999.9900 999.9900 -.0962 .1289 -2.0899 .3101 -.6899 -.2787 128 GLY 128 -2.6716 999.9900 999.9900 999.9900 .0351 -1.3182 -4.5782 .4093 -1.8073 -1.7013 129 GLU 129 -.3633 -.4584 999.9900 -1.0323 -1.5390 -.8483 -1.0949 .2476 -.3117 -.7067 130 TRP 130 .0151 -3.3859 999.9900 999.9900 -1.6678 -1.6795 .3972 .4295 .4160 -.8423 131 ASN 131 -1.1054 -.1227 999.9900 999.9900 -.4633 -.5638 -1.0219 -.1795 -.5305 -.5785 132 PHE 132 .8041 -.1118 999.9900 999.9900 1.0159 .5694 -.9040 .2098 -.2543 .2028 133 GLU 133 .3258 -2.3808 999.9900 .3501 .2491 -.3640 -.0186 .2380 .1311 -.2061 134 GLU 134 .7157 .7809 999.9900 -1.0323 .4526 .2292 .4017 .4126 .4081 .2885 135 TRP 135 .9492 .2071 999.9900 999.9900 1.0323 .7296 .5870 .1993 .3609 .5950 136 LYS 136 .9451 .0381 999.9900 -.0770 .6576 .2974 .5926 .6550 .6290 .3906 137 ARG 137 .6655 -.4122 999.9900 .1593 .4837 .2111 .5012 .3773 .4289 .2763 138 LEU 138 .6509 .8730 999.9900 999.9900 .3942 .6393 .5274 .6369 .5913 .6165 139 HIS 139 1.0849 .3416 999.9900 999.9900 -.0263 .4667 .6326 .6142 .6218 .5294 140 LYS 140 .9480 .4325 999.9900 .1731 .4783 .4410 .6085 .6671 .6427 .4972 141 LYS 141 .7090 .8340 999.9900 .4411 .6576 .6166 .5973 .4972 .5389 .5968 142 LYS 142 .9480 .8340 999.9900 1.0822 -.0430 .7807 .5630 .6489 .6131 .7308 143 PHE 143 -.0639 .5589 999.9900 999.9900 -.0075 .1625 .6669 .2317 .4130 .2772 144 ILE 144 .0556 -.0414 999.9900 999.9900 .1133 .0425 .4972 .4998 .4987 .2249 145 GLU 145 .6116 1.1195 999.9900 -1.0323 -.3984 .0751 .3397 .6742 .5348 .2190 146 THR 146 -.3004 999.9900 .6346 999.9900 -2.7258 -.7972 .2658 .5797 .4489 -.3092 147 PHE 147 .0766 -.8310 999.9900 999.9900 .9272 .0576 .3600 .5474 .4693 .2160 148 LYS 148 1.0429 .8340 999.9900 .6812 .5595 .7598 .6241 .6309 .6280 .7220 149 LYS 149 .6780 1.1488 999.9900 .9312 .5595 .8498 .5601 .6346 .6035 .7776 150 ILE 150 .6852 .6227 999.9900 999.9900 .4912 .5997 .5970 .5991 .5982 .5990 151 MET 151 1.1168 .5321 999.9900 .9587 .0476 .6638 .4142 .5629 .5010 .6054 152 GLU 152 .6833 .5701 999.9900 .3501 .2865 .4725 .6558 .6804 .6701 .5377 153 CYS 153 .8160 999.9900 .1296 999.9900 -.3261 .2065 .6326 .6478 .6415 .3800 154 LYS 154 .0635 1.0637 999.9900 .8416 .7460 .7113 .0931 .5968 .3870 .6066 155 LYS 155 -3.5196 .8340 999.9900 .1731 -.0430 -.4765 -.7194 .2750 -.1394 -.4038 156 LYS 156 -.9563 1.1488 999.9900 1.0171 -.3378 .3778 .4267 -.5983 -.1712 .2453 157 PRO 157 -3.6843 999.9900 999.9900 999.9900 .4949 -1.5947 .3572 .2607 .3009 -.6429 158 GLN 158 -3.1236 -2.6982 999.9900 1.3059 -.1596 -1.1689 -.2611 .2047 .0106 -.7887 159 GLY 159 -2.9723 999.9900 999.9900 999.9900 -1.1231 -2.0477 -.3593 .0616 -.1255 -1.0983 160 GLN 160 -.4424 -.2368 999.9900 1.3059 .6133 .3100 -.1338 .4880 .2289 .2657 161 GLY 161 -3.4864 999.9900 999.9900 999.9900 -.7584 -2.1224 .0343 .5149 .3013 -.9239 162 ASN 162 -1.2316 -.1757 999.9900 999.9900 -.5831 -.6635 .4836 .5619 .5292 -.1890 163 ASP 163 .1806 -1.0518 999.9900 999.9900 .2628 -.2028 .5720 .6362 .6094 .1200 164 ASP 164 -.1512 -1.4542 999.9900 999.9900 .1786 -.4756 -.0747 .5128 .2680 -.1977 165 ILE 165 -1.8492 -1.1393 999.9900 999.9900 .5300 -.8195 .1581 .3881 .2923 -.3825 166 SER 166 -.4057 999.9900 .3727 999.9900 .0290 -.0013 .0861 .4015 .2701 .0967 167 HIS 167 -3.0884 -.0777 999.9900 999.9900 .6686 -.8325 .4193 .1894 .2852 -.3778 168 VAL 168 -4.3409 999.9900 -.2457 999.9900 .1768 -1.4699 -.1647 -.7490 -.5055 -1.0647 169 LEU 169 -.1775 .5315 999.9900 999.9900 -.9806 -.2089 .2389 .4214 .3454 .0068 170 ARG 170 -1.7561 1.0644 999.9900 .1593 -1.0907 -.2928 .1542 .2499 .2100 -.1514 171 GLU 171 -1.7894 1.1195 999.9900 .3501 -.5746 -.2236 -.2601 .1886 .0017 -.1610 172 ASP 172 -.1859 .2812 999.9900 999.9900 .5431 .2128 -1.3546 .2532 -.4167 -.0926 173 GLN 173 999.9900 -1.7668 999.9900 1.3059 999.9900 -.2305 -.9059 -.6622 -.7667 -.5073 Means: -.5349 -.1839 .1071 .3837 -.0876 -.1685 -.0936 .3958 .1911 -.0489 2.00 refined_13