1 MET 1 999.9900 -.2135 999.9900 .9587 -.1136 .2105 .4100 .6111 .5197 .3305 2 GLY 2 -1.4779 999.9900 999.9900 999.9900 -.9224 -1.2001 .4160 .5829 .5088 -.3503 3 HIS 3 -3.0884 -.9211 999.9900 999.9900 -1.6368 -1.8821 .3617 .1747 .2526 -1.0220 4 HIS 4 .8571 -.3484 999.9900 999.9900 .2322 .2470 .1656 .3494 .2728 .2512 5 HIS 5 -3.0884 -.0777 999.9900 999.9900 -.1902 -1.1188 -.2911 .5205 .1823 -.6254 6 HIS 6 -2.1861 .4861 999.9900 999.9900 -1.6368 -1.1123 .4973 .5609 .5344 -.4557 7 HIS 7 -3.0884 .2436 999.9900 999.9900 -.0263 -.9570 .3793 .1221 .2292 -.4740 8 HIS 8 -3.0884 .6809 999.9900 999.9900 -.3908 -.9327 -.4396 -.0221 -.1961 -.6520 9 LEU 9 -2.1150 -1.2835 999.9900 999.9900 .7753 -.8744 -.3613 .1305 -.0745 -.5708 10 GLU 10 -3.2255 .8034 999.9900 -1.0323 -2.5035 -1.4895 -.6962 .4393 -.0338 -1.0358 11 MET 11 -1.6625 .8879 999.9900 .9587 -1.2625 -.2696 .0239 .2592 .1612 -.1326 12 ALA 12 -1.5816 999.9900 999.9900 999.9900 -.1129 -.8472 -.2559 .3134 .0762 -.4092 13 SER 13 -2.9368 999.9900 -.0289 999.9900 .1597 -.9353 -.3652 .1724 -.0516 -.5997 14 GLU 14 -.5648 .8332 999.9900 -1.0323 .2865 -.1193 .5024 -.2256 .0777 -.0334 15 GLU 15 -3.2255 -1.2470 999.9900 .3501 -1.2865 -1.3522 -.9316 .1617 -.2939 -1.0298 16 GLY 16 .8709 999.9900 999.9900 999.9900 -.2133 .3288 -.6284 .4644 -.0213 .1234 17 GLN 17 -.9041 -2.6982 999.9900 1.3059 .1963 -.5250 -3.4209 .0805 -1.3784 -.9067 18 VAL 18 .3372 999.9900 -1.0788 999.9900 .6503 -.0304 -.3127 .0319 -.1117 -.0744 19 ILE 19 -.4647 -2.2551 999.9900 999.9900 -1.0155 -1.2451 -.1355 .3381 .1408 -.7066 20 ALA 20 -1.4499 999.9900 999.9900 999.9900 .9520 -.2489 -.1607 .6933 .3374 .0087 21 CYS 21 -.0920 999.9900 1.2918 999.9900 .4013 .5337 -1.8278 .5936 -.4153 .0734 22 HIS 22 -.4447 1.3140 999.9900 999.9900 .5967 .4886 .3131 .5678 .4617 .4694 23 THR 23 .1631 999.9900 .9776 999.9900 -.1184 .3408 -.0394 .5187 .2861 .3003 24 VAL 24 -.2793 999.9900 -1.0788 999.9900 .6959 -.2207 .2683 .5491 .4321 .0310 25 GLU 25 .8733 .7809 999.9900 -1.0323 .3223 .2360 .5200 .6399 .5899 .3507 26 THR 26 1.2375 999.9900 1.0667 999.9900 .8957 1.0666 .6107 .6149 .6132 .8851 27 TRP 27 .9545 .2071 999.9900 999.9900 .5918 .5845 .5917 .3075 .4259 .5305 28 ASN 28 .9642 -.3237 999.9900 999.9900 .5588 .3998 .6765 .5538 .6049 .4859 29 GLU 29 .7157 -.2267 999.9900 .3501 .2101 .2623 .5493 .5506 .5501 .3582 30 GLN 30 1.2265 .4956 999.9900 1.3059 .0346 .7656 -.8009 .4325 -.0814 .4490 31 LEU 31 1.1349 .8847 999.9900 999.9900 .2381 .7526 -1.8886 .6791 -.3907 .2097 32 GLN 32 1.2265 .6816 999.9900 1.3059 .6133 .9568 .5184 .4061 .4529 .7920 33 LYS 33 .8536 .8596 999.9900 .2495 .4783 .5381 .5319 .6390 .5944 .5516 34 ALA 34 -.1584 999.9900 999.9900 999.9900 -.3130 -.2357 .6486 .6757 .6644 .2132 35 ASN 35 -.1896 .3924 999.9900 999.9900 .8607 .3545 .3458 .4428 .4024 .3704 36 GLU 36 .8733 -.4584 999.9900 -1.0323 .2865 -.0827 .4449 .0441 .2111 .0263 37 SER 37 .2458 999.9900 -.0289 999.9900 -.9994 -.2608 .4781 .5835 .5396 .0558 38 LYS 38 -1.4130 .8596 999.9900 .1731 .7669 .1119 -.4891 -.7348 -.6325 -.0949 39 THR 39 -.6341 999.9900 -.8810 999.9900 .5490 -.3220 -.2010 .4611 .1852 -.1412 40 LEU 40 -.1836 -2.4128 999.9900 999.9900 .3346 -.7539 -1.7457 .6274 -.3614 -.6760 41 VAL 41 .3116 999.9900 -1.0788 999.9900 .1378 -.2098 -.2690 .5615 .2155 -.0674 42 VAL 42 .4077 999.9900 .7395 999.9900 -.7002 .1490 -.1508 .5536 .2601 .1700 43 VAL 43 .5332 999.9900 -.0276 999.9900 .0545 .1867 .0711 .6644 .4172 .2591 44 ASP 44 -.1930 -.7152 999.9900 999.9900 -.3974 -.4352 -.0190 .6376 .3640 -.1374 45 PHE 45 -.2457 .8396 999.9900 999.9900 -1.5955 -.3339 -1.2404 .4463 -.2565 -.3591 46 THR 46 -.5830 999.9900 -.2947 999.9900 .1092 -.2561 -.4924 .5248 .1010 -.1472 47 ALA 47 -1.6256 999.9900 999.9900 999.9900 .5367 -.5444 -.2043 .5004 .2068 -.1982 48 SER 48 .8760 999.9900 -.7153 999.9900 .1994 .1200 .5529 .5684 .5619 .2963 49 TRP 49 -.6038 .1696 999.9900 999.9900 .7198 .0952 .4494 .6059 .5407 .2682 50 CYS 50 -.0684 -1.0630 999.9900 .2382 -1.7809 -.6685 .5735 .5901 .5832 -.2517 51 GLY 51 -1.3026 999.9900 999.9900 999.9900 .4303 -.4361 .3439 .0271 .1679 -.1253 52 PRO 52 .4698 999.9900 999.9900 999.9900 .6931 .5815 .4491 .4837 .4693 .5239 53 CYS 53 1.4696 -2.0054 999.9900 .2382 1.0610 .1908 .3416 .4955 .4314 .2667 54 ARG 54 .1485 .8024 999.9900 .1593 .5640 .3667 .5230 .3255 .4078 .3831 55 PHE 55 .6090 .7639 999.9900 999.9900 -.4285 .3148 .5109 .6298 .5802 .4170 56 ILE 56 -1.3445 -1.0280 999.9900 999.9900 .9338 -.4796 .3618 .5498 .4715 -.1054 57 ALA 57 .0470 999.9900 999.9900 999.9900 .3365 .1918 -.4459 -.2724 -.3447 -.0837 58 PRO 58 .4698 999.9900 999.9900 999.9900 .6931 .5815 .5630 .4989 .5256 .5562 59 PHE 59 .8041 -.6308 999.9900 999.9900 .4513 .2082 .5733 .5220 .5434 .3440 60 PHE 60 .6090 .8308 999.9900 999.9900 .2172 .5523 .6259 .5607 .5879 .5687 61 ALA 61 .8001 999.9900 999.9900 999.9900 -.2278 .2862 .3238 .5866 .4771 .3707 62 ASP 62 .6354 -.2599 999.9900 999.9900 -.6624 -.0956 .0922 .3606 .2487 .0332 63 LEU 63 .8786 .8847 999.9900 999.9900 .3942 .7192 .2930 .4348 .3757 .5771 64 ALA 64 .8001 999.9900 999.9900 999.9900 .5367 .6684 .6408 .6445 .6429 .6555 65 LYS 65 -.0957 .7597 999.9900 1.0942 .2547 .6214 .4804 .5083 .4967 .5851 66 LYS 66 .0419 1.1488 999.9900 .5761 .7460 .6178 .6351 .6025 .6161 .6181 67 LEU 67 -.8349 -1.4996 999.9900 999.9900 .2713 -.6877 .4108 .4402 .4279 -.2424 68 PRO 68 -1.4874 999.9900 999.9900 999.9900 -.6674 -1.0774 .5493 .6273 .5948 -.2446 69 ASN 69 .0718 1.2520 999.9900 999.9900 .1585 .4941 .3053 .6577 .5109 .4891 70 VAL 70 .4158 999.9900 .5873 999.9900 .8778 .6270 .1857 .6278 .4436 .5389 71 LEU 71 -.0411 -2.9612 999.9900 999.9900 -.1229 -1.0417 .1929 .1275 .1547 -.5610 72 PHE 72 .1097 .5589 999.9900 999.9900 -.0075 .2204 .4621 .5623 .5205 .3371 73 LEU 73 -.4738 -1.1113 999.9900 999.9900 .6708 -.3048 -.3783 -.1294 -.2331 -.2844 74 LYS 74 -.3609 -.1469 999.9900 -.0397 .1791 -.0816 -.3573 .2839 .0168 -.0688 75 VAL 75 .3894 999.9900 .5873 999.9900 -.3121 .2215 -.0829 .6486 .3438 .2461 76 ASP 76 -.0277 -.5059 999.9900 999.9900 -1.1781 -.5706 -.2413 .4857 .1828 -.2935 77 THR 77 -.3004 999.9900 .4804 999.9900 -.3332 -.0511 .4174 .3409 .3728 .1210 78 ASP 78 .9921 -1.3328 999.9900 999.9900 -.1266 -.1557 .4803 .3180 .3857 .0662 79 GLU 79 -2.5676 1.1195 999.9900 -1.0323 -2.5035 -1.2460 .0067 .4225 .2492 -.7591 80 LEU 80 -1.7112 .8847 999.9900 999.9900 .3942 -.1441 -.1834 .5424 .2400 -.0147 81 LYS 81 .6780 1.0637 999.9900 -.0770 .8827 .4941 .5344 .5834 .5630 .5126 82 SER 82 1.1864 999.9900 -.7153 999.9900 .6705 .3805 .5566 .6473 .6095 .4691 83 VAL 83 .7260 999.9900 .7395 999.9900 .6959 .7205 .5946 .6238 .6117 .6760 84 ALA 84 .6648 999.9900 999.9900 999.9900 .4617 .5632 .6437 .6971 .6749 .6168 85 SER 85 1.1864 999.9900 .3727 999.9900 -.1244 .4782 .4596 .6543 .5732 .5097 86 ASP 86 1.3227 -1.1646 999.9900 999.9900 .5733 .2438 .4882 .6394 .5764 .3718 87 TRP 87 -1.3140 .5766 999.9900 999.9900 .0811 -.2188 .4282 .6006 .5288 .0745 88 ALA 88 -1.7531 999.9900 999.9900 999.9900 .5367 -.6082 .4721 .5263 .5037 -.0545 89 ILE 89 -.9523 -.0414 999.9900 999.9900 .2717 -.2406 .0308 .6080 .3675 -.0166 90 GLN 90 -1.4152 .6816 999.9900 1.3059 .6605 .3082 .3492 .6007 .4959 .3638 91 ALA 91 -1.1160 999.9900 999.9900 999.9900 -.3130 -.7145 .1286 .6401 .4270 -.1651 92 MET 92 -.1025 .6585 999.9900 .9587 -1.9874 -.1182 .4381 .3010 .3582 .0444 93 PRO 93 -1.0936 999.9900 999.9900 999.9900 .4021 -.3458 -.3632 .6516 .2288 -.1008 94 THR 94 .4874 999.9900 1.1473 999.9900 .5164 .7170 -.3250 .6162 .2240 .4885 95 PHE 95 -.2457 .5589 999.9900 999.9900 -.0962 .0723 -.8343 .2849 -.1814 -.0665 96 MET 96 -.3206 -.7184 999.9900 .9587 -.5376 -.1545 -.9942 .5523 -.0921 -.1766 97 PHE 97 -.2255 .5510 999.9900 999.9900 -.0962 .0764 -1.0196 .3060 -.2464 -.0969 98 LEU 98 -1.1512 -2.1315 999.9900 999.9900 -.0758 -1.1195 -.9965 .4159 -.1726 -.7878 99 LYS 99 -.6960 .4325 999.9900 -.0397 .1791 -.0328 .1407 .3084 .2385 .0407 100 GLU 100 -1.2742 1.1195 999.9900 -1.0323 .6424 -.1362 .5360 .4560 .4893 .0746 101 GLY 101 .6821 999.9900 999.9900 999.9900 .4101 .5461 .4523 .5193 .4895 .5160 102 LYS 102 -.3543 .8340 999.9900 .2495 -.1497 .1658 .5082 .6066 .5656 .2777 103 ILE 103 -.4972 -.0177 999.9900 999.9900 .1689 -.1154 .4479 .6881 .5880 .1580 104 LEU 104 -3.3085 .8730 999.9900 999.9900 -1.5756 -1.3370 .0380 .6787 .4118 -.6589 105 ASP 105 -.8891 -.0652 999.9900 999.9900 -.2530 -.4024 -.4807 .4947 .0883 -.2386 106 LYS 106 -.4160 .1550 999.9900 .7677 .6576 .3864 .0130 .5886 .3488 .3619 107 VAL 107 .3894 999.9900 .4980 999.9900 .6734 .5203 .1058 .6037 .3962 .4540 108 VAL 108 .5332 999.9900 -1.0788 999.9900 .7394 .0646 -.2068 .5658 .2439 .1106 109 GLY 109 -.8286 999.9900 999.9900 999.9900 .5429 -.1429 .0366 .5862 .3419 .0843 110 ALA 110 -1.5214 999.9900 999.9900 999.9900 -.6283 -1.0749 .0156 .5280 .3145 -.4015 111 LYS 111 -.1919 1.2989 999.9900 .4778 .7460 .5617 -.5136 .4983 .0767 .3990 112 LYS 112 -.0565 .7020 999.9900 -.0397 -2.6618 -.4192 .2758 .3480 .3179 -.2103 113 ASP 113 .6354 -.2599 999.9900 999.9900 .1337 .1697 .3558 .6078 .5028 .2946 114 GLU 114 .8733 -.4584 999.9900 -1.0323 .4526 -.0412 .5736 .6556 .6214 .1774 115 LEU 115 .6296 .3099 999.9900 999.9900 -.1723 .2557 .0446 .5830 .3586 .2789 116 GLN 116 1.0064 .4660 999.9900 1.3059 .5113 .8224 .3921 .5958 .5110 .7129 117 SER 117 .8760 999.9900 .3727 999.9900 -.0193 .4098 .5259 .6275 .5852 .4766 118 THR 118 .8748 999.9900 .0483 999.9900 -.1184 .2682 .5203 .5605 .5438 .3771 119 ILE 119 1.0067 -.0177 999.9900 999.9900 .7362 .5750 .5154 .6041 .5672 .5689 120 ALA 120 .8001 999.9900 999.9900 999.9900 -.1129 .3436 .6376 .6775 .6609 .5006 121 LYS 121 1.2214 .8596 999.9900 .8261 .8827 .9232 .2667 .3989 .3438 .7545 122 HIS 122 .1567 .5385 999.9900 999.9900 .5185 .4046 .3036 .4575 .3934 .3950 123 LEU 123 -.1479 -1.6805 999.9900 999.9900 .7348 -.3645 -1.0991 .5980 -.1091 -.3189 124 ALA 124 999.9900 999.9900 999.9900 999.9900 999.9900 .0000 .1325 .4916 .3377 .3121 Means: -.2534 -.0023 .0793 .2841 .0413 -.0281 .0535 .4658 .2936 .0834 2.00 refined_14