1 MET 1 999.9900 -.1452 999.9900 .9587 -.3043 .1697 .5098 .6024 .5603 .3243 2 GLY 2 -1.1938 999.9900 999.9900 999.9900 -.3452 -.7695 .4322 .0624 .2268 -.2611 3 HIS 3 -3.0884 .2436 999.9900 999.9900 -.6493 -1.1647 -.2569 -1.8965 -1.2133 -1.1295 4 HIS 4 -3.0884 -.4813 999.9900 999.9900 .5967 -.9910 .3355 .0048 .1426 -.5266 5 HIS 5 -1.3805 -.8163 999.9900 999.9900 -.1902 -.7957 .0110 .2508 .1509 -.4250 6 HIS 6 -1.9498 .2436 999.9900 999.9900 -.6493 -.7852 .4267 -.1614 .0837 -.4180 7 HIS 7 -1.6168 -.2881 999.9900 999.9900 -1.6368 -1.1805 -.6008 -.2447 -.3931 -.8774 8 HIS 8 -.7615 -.1263 999.9900 999.9900 -.6493 -.5124 .0153 .6136 .3643 -.1816 9 LEU 9 -.3299 -1.9410 999.9900 999.9900 -.2242 -.8317 -.5205 .1588 -.1242 -.5714 10 GLU 10 -2.5676 -.4402 999.9900 -1.0323 .3899 -.9125 -.2459 .1456 -.0175 -.6251 11 MET 11 -2.2339 1.0862 999.9900 .9587 .3104 .0303 -.4307 .2457 -.0361 -.0106 12 ALA 12 -.5615 999.9900 999.9900 999.9900 -.1129 -.3372 -.9105 .5816 -.0401 -.2508 13 SER 13 -.1309 999.9900 -.7153 999.9900 .5215 -.1083 .0522 .3113 .2033 .0077 14 GLU 14 -2.5676 .7809 999.9900 -1.0323 -.1867 -.7514 .6625 .6061 .6296 -.2895 15 GLU 15 -2.3953 .4305 999.9900 .3501 .6899 -.2312 .2575 .4479 .3686 -.0366 16 GLY 16 .1996 999.9900 999.9900 999.9900 .3016 .2506 -.4831 .6499 .1464 .1670 17 GLN 17 -.2568 -.4838 999.9900 1.3059 .2680 .2083 -4.4147 -.2114 -1.9627 -.6321 18 VAL 18 .4158 999.9900 -.2457 999.9900 .7394 .3032 -.1692 -.1387 -.1514 .1203 19 ILE 19 -.3198 -.0177 999.9900 999.9900 .3195 -.0060 .3889 .3502 .3663 .1442 20 ALA 20 -1.4499 999.9900 999.9900 999.9900 -.0434 -.7467 -.3742 .6342 .2140 -.3083 21 CYS 21 .3472 999.9900 .1296 999.9900 -.6280 -.0504 -.9594 .5857 -.0581 -.1050 22 HIS 22 -1.1973 .8055 999.9900 999.9900 .3381 -.0179 .3279 .5054 .4314 .1559 23 THR 23 .5049 999.9900 .4804 999.9900 -.1184 .2890 .3330 .5383 .4528 .3476 24 VAL 24 -.2954 999.9900 .1416 999.9900 .7810 .2091 .6155 .3783 .4772 .3242 25 GLU 25 .1185 -1.5476 999.9900 -1.0323 1.0761 -.3463 .3770 -.3549 -.0500 -.2272 26 THR 26 .7717 999.9900 -.2947 999.9900 .6112 .3627 .5861 .5742 .5791 .4497 27 TRP 27 .3500 .3450 999.9900 999.9900 .2792 .3247 .5410 .4770 .5036 .3984 28 ASN 28 1.3908 .1235 999.9900 999.9900 .3127 .6090 .5419 .5841 .5665 .5906 29 GLU 29 .7157 .8034 999.9900 -1.0323 .5112 .2495 .6532 .5533 .5949 .3674 30 GLN 30 .9732 .1167 999.9900 1.3059 .0346 .6076 -.5291 .6263 .1449 .4213 31 LEU 31 .8442 .8847 999.9900 999.9900 -.0308 .5660 -.9870 .6293 -.0441 .2681 32 GLN 32 .8469 -2.6982 999.9900 1.3059 .2680 -.0693 .3950 .3191 .3507 .0728 33 LYS 33 .9451 .8340 999.9900 1.0171 .5595 .8746 .6096 .6574 .6375 .8057 34 ALA 34 .6496 999.9900 999.9900 999.9900 .4617 .5557 .5195 .6953 .6221 .5815 35 ASN 35 1.1272 -.2034 999.9900 999.9900 .4840 .4693 .4941 .2691 .3628 .4342 36 GLU 36 .7157 .6046 999.9900 -1.0323 -.6780 -.0975 .3345 .4066 .3766 .0585 37 SER 37 .1093 999.9900 -.7153 999.9900 .8558 .0832 -.0630 .5387 .2880 .1451 38 LYS 38 -.9887 .3782 999.9900 .1731 -.4892 -.1507 -.3386 -.0174 -.1512 -.1585 39 THR 39 -.6341 999.9900 -.8810 999.9900 .4476 -.3558 -.8204 .5380 -.0280 -.2700 40 LEU 40 -.1836 -1.4036 999.9900 999.9900 .2713 -.4386 -.2106 .2412 .0529 -.2571 41 VAL 41 .3116 999.9900 -1.0788 999.9900 .2853 -.1606 .0164 .5601 .3335 .0189 42 VAL 42 .5332 999.9900 .4980 999.9900 -.0858 .3151 -.2808 .5401 .1981 .2409 43 VAL 43 .5332 999.9900 .3968 999.9900 -.0858 .2814 -.1669 .5896 .2744 .2534 44 ASP 44 -.0277 -2.8653 999.9900 999.9900 -1.8780 -1.5903 .4607 .3932 .4213 -.7834 45 PHE 45 -.5261 .8160 999.9900 999.9900 .4513 .2471 -.6716 .5121 .0189 .1164 46 THR 46 -1.8890 999.9900 -.8810 999.9900 .1092 -.8869 .1952 .3587 .2906 -.4214 47 ALA 47 -.5406 999.9900 999.9900 999.9900 -.5679 -.5542 .5070 .5981 .5601 -.0008 48 SER 48 .8760 999.9900 -.7153 999.9900 .3749 .1785 .5821 .5645 .5719 .3364 49 TRP 49 -.7409 -.8273 999.9900 999.9900 .4467 -.3738 .1778 .5066 .3696 -.0874 50 CYS 50 .1379 -1.0630 999.9900 .2382 .8268 .0350 .6193 .5715 .5914 .2218 51 GLY 51 -1.0419 999.9900 999.9900 999.9900 .8277 -.1071 .1155 -.0832 .0051 -.0455 52 PRO 52 .6171 999.9900 999.9900 999.9900 .7944 .7058 .0549 .3899 .2503 .4641 53 CYS 53 .8160 -2.0054 999.9900 .2382 -1.7809 -.6830 .1019 .4599 .3107 -.3617 54 ARG 54 .1485 .8024 999.9900 .5548 .6379 .5397 .4530 .6001 .5388 .5359 55 PHE 55 .4032 .7639 999.9900 999.9900 -.4285 .2462 .1270 .5635 .3816 .2858 56 ILE 56 -1.4952 -1.1818 999.9900 999.9900 -1.4322 -1.3697 .0925 .5439 .3558 -.6946 57 ALA 57 .9879 999.9900 999.9900 999.9900 .4999 .7439 -1.0129 -.5664 -.7524 -.0229 58 PRO 58 .4523 999.9900 999.9900 999.9900 .9143 .6833 .4719 .5196 .4997 .5895 59 PHE 59 .8041 .7639 999.9900 999.9900 .7193 .7624 .4526 .6287 .5553 .6737 60 PHE 60 .7405 .7639 999.9900 999.9900 .2172 .5739 .6053 .5711 .5853 .5796 61 ALA 61 .8001 999.9900 999.9900 999.9900 .8152 .8077 .6594 .6833 .6734 .7395 62 ASP 62 .9921 -.7325 999.9900 999.9900 -.7687 -.1697 .2568 .5149 .4074 .0525 63 LEU 63 .8786 .8847 999.9900 999.9900 .7753 .8462 .5239 .5168 .5198 .7159 64 ALA 64 .8001 999.9900 999.9900 999.9900 .8416 .8209 .5605 .7028 .6435 .7263 65 LYS 65 .0670 .8596 999.9900 1.0897 .7669 .7746 .5894 .5180 .5478 .7115 66 LYS 66 .8536 .0381 999.9900 1.5164 -1.0384 .5772 .4024 .4353 .4216 .5320 67 LEU 67 -1.5748 .9108 999.9900 999.9900 -1.0998 -.5880 -.2019 .5843 .2567 -.2763 68 PRO 68 -.5342 999.9900 999.9900 999.9900 .6188 .0423 .5689 .2748 .3974 .2321 69 ASN 69 .6990 -.0252 999.9900 999.9900 .1585 .2774 .1829 .2465 .2200 .2523 70 VAL 70 -.3682 999.9900 .7395 999.9900 .6959 .3557 .1848 .6574 .4605 .3819 71 LEU 71 -.0766 -1.2835 999.9900 999.9900 -.1229 -.4943 .0216 -.1796 -.0958 -.3282 72 PHE 72 .1097 .5589 999.9900 999.9900 -.5721 .0322 .4172 .4959 .4631 .2019 73 LEU 73 -.5127 -1.1113 999.9900 999.9900 .7348 -.2964 -.1057 -.1994 -.1603 -.2389 74 LYS 74 -.7885 -2.9005 999.9900 -.4035 .8827 -.7227 -.6402 -.4858 -.5502 -.6771 75 VAL 75 .5686 999.9900 .5873 999.9900 .6959 .6173 -.2424 .6223 .2620 .4464 76 ASP 76 -.0277 -1.4542 999.9900 999.9900 -.5661 -.6827 .1663 .4810 .3499 -.2801 77 THR 77 .4802 999.9900 .4804 999.9900 .6112 .5239 .2778 .6584 .4998 .5016 78 ASP 78 .9343 -2.4630 999.9900 999.9900 -.4783 -.6690 .0357 .2181 .1421 -.3506 79 GLU 79 -1.4314 -.7009 999.9900 -1.0323 .5390 -.6564 .3988 .1652 .2625 -.3436 80 LEU 80 -2.2364 -1.5832 999.9900 999.9900 .7348 -1.0283 -.1945 .5848 .2601 -.5389 81 LYS 81 .8536 1.1488 999.9900 .9398 .6805 .9125 .6053 .6334 .6217 .8288 82 SER 82 1.0911 999.9900 -.7153 999.9900 .1597 .1785 .5399 .6446 .6009 .3440 83 VAL 83 .5646 999.9900 .7395 999.9900 .6025 .6355 .6699 .6430 .6542 .6439 84 ALA 84 .8241 999.9900 999.9900 999.9900 .8152 .8197 .5593 .6778 .6284 .7191 85 SER 85 .8760 999.9900 .3727 999.9900 -.8619 .1289 .2462 .6414 .4767 .2549 86 ASP 86 .9921 -.5059 999.9900 999.9900 .6026 .3629 .3858 .6355 .5315 .4220 87 TRP 87 -1.1250 .5766 999.9900 999.9900 .0811 -.1558 .5938 .5117 .5459 .1276 88 ALA 88 -3.4646 999.9900 999.9900 999.9900 -.6283 -2.0465 .2393 .1446 .1841 -.9273 89 ILE 89 -1.7126 -.0177 999.9900 999.9900 .2717 -.4862 .1445 .4320 .3122 -.1764 90 GLN 90 1.0381 .6816 999.9900 2.7911 -.7286 .9455 .3149 .6455 .5078 .7904 91 ALA 91 -.7637 999.9900 999.9900 999.9900 -.7624 -.7631 -1.7242 .6132 -.3607 -.6593 92 MET 92 -.1902 .6585 999.9900 .9587 -1.9874 -.1401 .2682 .1001 .1702 -.0320 93 PRO 93 -2.4417 999.9900 999.9900 999.9900 -.1935 -1.3176 -.2284 .5498 .2255 -.5785 94 THR 94 .3363 999.9900 -.8810 999.9900 .7766 .0773 .1299 .6695 .4447 .2063 95 PHE 95 -.0803 .5510 999.9900 999.9900 .2172 .2293 -.9347 .6118 -.0326 .0730 96 MET 96 -.3206 .5321 999.9900 .9587 .6113 .4454 -.7346 .5866 .0361 .2723 97 PHE 97 -.2457 .1608 999.9900 999.9900 -.0075 -.0308 -1.9980 .4304 -.5814 -.3320 98 LEU 98 -1.1512 -2.1315 999.9900 999.9900 -1.0998 -1.4609 -2.0241 -.0622 -.8797 -1.2938 99 LYS 99 -.6960 .7568 999.9900 1.4535 -.4892 .4957 -.2737 .3918 .1145 .3710 100 GLU 100 -1.4945 .5971 999.9900 .3501 .7127 .0414 .5215 .2940 .3888 .1635 101 GLY 101 .6263 999.9900 999.9900 999.9900 -.6865 -.0301 .6509 .6319 .6404 .3057 102 LYS 102 -.1919 .7597 999.9900 1.1993 -1.6664 .2600 .6070 .5298 .5620 .3481 103 ILE 103 -1.0401 .6227 999.9900 999.9900 .7045 .0957 .0623 .5200 .3293 .1739 104 LEU 104 -3.0384 .5655 999.9900 999.9900 -3.2047 -1.8925 .5217 .4356 .4715 -.9441 105 ASP 105 -.9091 -1.1062 999.9900 999.9900 -.1266 -.7139 -4.3762 .5512 -1.5019 -1.1934 106 LYS 106 -.4160 .7114 999.9900 .4411 .6340 .3623 -.1578 .6160 .2936 .3243 107 VAL 107 .4077 999.9900 .4980 999.9900 -.2503 .2185 -.3899 .5031 .1310 .1537 108 VAL 108 -.1306 999.9900 -1.0788 999.9900 -.1376 -.4490 -.1440 .3557 .1475 -.2270 109 GLY 109 -1.0150 999.9900 999.9900 999.9900 .8277 -.0936 -.0009 .5268 .2923 .0847 110 ALA 110 -1.5214 999.9900 999.9900 999.9900 -.1129 -.8171 -.4896 .5182 .0983 -.4014 111 LYS 111 -.9887 -.6131 999.9900 .4411 -1.2036 -.3846 -.9741 .0129 -.3983 -.4120 112 LYS 112 1.2214 .8596 999.9900 .1140 .8827 .6384 .4032 .6240 .5320 .6027 113 ASP 113 .6354 -.5889 999.9900 999.9900 .5431 .1965 .5996 .6819 .6476 .3742 114 GLU 114 .8733 -.4584 999.9900 -1.0323 .3223 -.0738 .6163 .6611 .6425 .1637 115 LEU 115 .2355 .5315 999.9900 999.9900 .9730 .5800 .4502 .2526 .3349 .4885 116 GLN 116 1.2265 .4956 999.9900 1.3059 1.1269 1.0387 .5050 .6678 .6000 .8879 117 SER 117 1.1864 999.9900 .3727 999.9900 .7982 .7857 .2702 .6153 .4715 .6485 118 THR 118 .7717 999.9900 .0483 999.9900 -1.1761 -.1187 .5078 .3274 .4025 .0958 119 ILE 119 1.0067 .6227 999.9900 999.9900 .9338 .8544 .5697 .4155 .4798 .7097 120 ALA 120 .8001 999.9900 999.9900 999.9900 .4999 .6500 .6643 .6051 .6298 .6424 121 LYS 121 .7090 1.1188 999.9900 .6133 -.5755 .4958 -.3769 .2537 -.0091 .3365 122 HIS 122 -.5497 1.2903 999.9900 999.9900 .5967 .4457 .2068 .6504 .4656 .4389 123 LEU 123 -.7582 -1.4262 999.9900 999.9900 -.0308 -.7384 -1.2469 .6294 -.1523 -.5665 124 ALA 124 999.9900 999.9900 999.9900 999.9900 999.9900 .0000 .0611 .4080 .2593 .2345 Means: -.2082 -.1225 -.1132 .5239 .0651 -.0142 -.0037 .4024 .2327 .0686 2.00 refined_11