1 MET 1 999.9900 -2.5481 999.9900 .9587 -.3043 -.6312 .4085 .5697 .4964 -.1831 2 GLY 2 -.1914 999.9900 999.9900 999.9900 .6270 .2178 -.4067 .6166 .1618 .1614 3 HIS 3 -.2950 .6586 999.9900 999.9900 .2322 .1986 .1982 .6525 .4632 .2893 4 HIS 4 -.1922 1.1349 999.9900 999.9900 .6686 .5371 -.1107 .5017 .2465 .4004 5 HIS 5 -3.0884 .6809 999.9900 999.9900 -1.0138 -1.1404 .4145 .2919 .3430 -.5430 6 HIS 6 -.9818 -.9211 999.9900 999.9900 -1.6368 -1.1799 -.0091 .5742 .3311 -.5949 7 HIS 7 -1.0475 -.7214 999.9900 999.9900 -.6493 -.8061 .2390 .3865 .3250 -.3585 8 HIS 8 -.6280 -.9211 999.9900 999.9900 -1.6368 -1.0620 -.4056 .1332 -.0913 -.6917 9 LEU 9 -.8349 .8730 999.9900 999.9900 .1683 .0688 -.8692 .3548 -.1552 -.0616 10 GLU 10 -.9870 -.6497 999.9900 -1.0323 -1.0906 -.9399 .2048 .6347 .4556 -.4867 11 MET 11 -.5881 -1.7864 999.9900 .9587 -.8385 -.5636 .1624 .4669 .3400 -.2708 12 ALA 12 -.2598 999.9900 999.9900 999.9900 .4999 .1201 -.0236 .6683 .3800 .2212 13 SER 13 -2.1138 999.9900 -.7153 999.9900 .5215 -.7692 -.6520 .3023 -.0954 -.5315 14 GLU 14 -1.4314 .8034 999.9900 .3501 .2101 -.0169 .1947 .3453 .2825 .0787 15 GLU 15 -.4615 -.1645 999.9900 -1.0323 .3899 -.3171 .4833 .4423 .4594 -.0571 16 GLY 16 .7683 999.9900 999.9900 999.9900 -.2133 .2775 .1789 .6842 .4596 .3545 17 GLN 17 -.2568 -.4838 999.9900 1.3059 -.0576 .1269 -2.5455 -.2357 -1.1981 -.3789 18 VAL 18 .5686 999.9900 -.2457 999.9900 .6959 .3396 .2271 -.0595 .0599 .2373 19 ILE 19 -.3198 -3.0500 999.9900 999.9900 .5300 -.9466 -.1192 -.2506 -.1958 -.6419 20 ALA 20 -1.4499 999.9900 999.9900 999.9900 .1657 -.6421 -.3343 .6378 .2327 -.2452 21 CYS 21 .3472 999.9900 .1296 999.9900 .5249 .3339 -1.3698 .6079 -.2161 .0480 22 HIS 22 -.4783 1.3140 999.9900 999.9900 .9611 .5989 .4965 .4914 .4935 .5570 23 THR 23 .0643 999.9900 .6346 999.9900 .4476 .3821 .4900 .4560 .4702 .4185 24 VAL 24 -.2793 999.9900 -1.0788 999.9900 .6959 -.2207 .3492 .5863 .4875 .0547 25 GLU 25 .7157 -2.3808 999.9900 -1.0323 .4526 -.5612 .3148 .3524 .3368 -.2629 26 THR 26 .7717 999.9900 -.8810 999.9900 -1.3910 -.5001 .5010 .3983 .4411 -.1202 27 TRP 27 .9545 .6993 999.9900 999.9900 .2792 .6443 .4854 .2468 .3462 .5331 28 ASN 28 1.1272 -.0252 999.9900 999.9900 -.1777 .3081 .5346 .4006 .4564 .3719 29 GLU 29 .7157 -2.8418 999.9900 -1.0323 .0339 -.7811 .2034 .3085 .2647 -.4354 30 GLN 30 .9013 .5350 999.9900 1.3059 .6133 .8388 -.4087 .4202 .0748 .5612 31 LEU 31 .9913 .8847 999.9900 999.9900 .4227 .7662 -.9724 .6644 -.0176 .3981 32 GLN 32 .8469 .6816 999.9900 1.3059 .1963 .7577 .4675 .5130 .4940 .6685 33 LYS 33 .9451 .8340 999.9900 .8416 .5850 .8095 .5693 .4615 .5064 .7254 34 ALA 34 .6496 999.9900 999.9900 999.9900 .6550 .6523 .6540 .6924 .6764 .6627 35 ASN 35 .2867 -1.2512 999.9900 999.9900 .1585 -.2687 .0434 .1515 .1065 -.1222 36 GLU 36 1.0761 .7809 999.9900 .3501 .1264 .5834 .4673 .5300 .5039 .5551 37 SER 37 .1093 999.9900 -.7153 999.9900 .7982 .0640 .0722 .5909 .3748 .1710 38 LYS 38 -.9887 1.1488 999.9900 .4996 .0525 .2424 .0926 .2669 .1943 .2245 39 THR 39 -.6341 999.9900 -.2947 999.9900 .7246 -.0681 -1.7476 .3089 -.5480 -.3286 40 LEU 40 -.1479 -1.4036 999.9900 999.9900 .2713 -.4267 -.3708 .1712 -.0546 -.2959 41 VAL 41 .3116 999.9900 -1.0788 999.9900 .2853 -.1606 .0712 .4910 .3161 .0161 42 VAL 42 .5686 999.9900 .2799 999.9900 -1.0415 -.0643 .2943 .5264 .4297 .1255 43 VAL 43 .4158 999.9900 -.5532 999.9900 -.3121 -.1498 .2378 .6530 .4800 .0883 44 ASP 44 -.0277 -.9083 999.9900 999.9900 -.1878 -.3746 .4665 .6397 .5675 -.0035 45 PHE 45 -.2560 .8396 999.9900 999.9900 -1.5955 -.3373 -.6265 .3174 -.0759 -.2642 46 THR 46 -1.0935 999.9900 -.2947 999.9900 .1092 -.4263 .1070 .3875 .2706 -.1569 47 ALA 47 -1.0373 999.9900 999.9900 999.9900 -.1496 -.5935 .0660 .5683 .3590 -.1382 48 SER 48 .8760 999.9900 .3727 999.9900 -.0193 .4098 .4011 .4861 .4507 .4233 49 TRP 49 -.3273 .1696 999.9900 999.9900 -1.6678 -.6085 .0693 .6351 .3994 -.2242 50 CYS 50 -.0684 -1.0630 999.9900 .2382 .8268 -.0166 .6181 .5450 .5755 .1828 51 GLY 51 -1.1609 999.9900 999.9900 999.9900 .7039 -.2285 .2708 .1612 .2099 -.0062 52 PRO 52 .6171 999.9900 999.9900 999.9900 .9143 .7657 .5122 .4955 .5025 .6348 53 CYS 53 1.4696 -1.5342 999.9900 .2382 .5249 .1746 .4701 .6106 .5520 .2965 54 ARG 54 .6655 -1.8960 999.9900 .1593 .6728 -.0478 .0083 .1698 .1025 -.0087 55 PHE 55 .0766 .7639 999.9900 999.9900 -.0075 .2777 .3974 .6285 .5322 .3718 56 ILE 56 -1.4952 -1.1818 999.9900 999.9900 .0546 -.8741 .1602 .5870 .4091 -.3750 57 ALA 57 .9879 999.9900 999.9900 999.9900 .4617 .7248 -1.4382 -.7224 -1.0206 -.1778 58 PRO 58 .0003 999.9900 999.9900 999.9900 .7281 .3642 .1514 .5541 .3863 .3585 59 PHE 59 .7405 .8308 999.9900 999.9900 -.0075 .5213 .5071 .6386 .5838 .5419 60 PHE 60 .7405 .7639 999.9900 999.9900 .4513 .6519 .6028 .4600 .5195 .6037 61 ALA 61 .5364 999.9900 999.9900 999.9900 .3801 .4583 .6413 .6658 .6556 .5559 62 ASP 62 .9921 -.3095 999.9900 999.9900 -.4783 .0681 .2945 .4903 .4087 .1978 63 LEU 63 .8786 .8847 999.9900 999.9900 .7753 .8462 .4520 .4450 .4480 .6871 64 ALA 64 .5799 999.9900 999.9900 999.9900 .4617 .5208 .6137 .6462 .6327 .5754 65 LYS 65 .0670 .7114 999.9900 -.0770 .5850 .2419 .5967 .5595 .5750 .3380 66 LYS 66 .8536 1.1488 999.9900 -.4035 .5850 .3561 .4732 .6810 .5944 .4192 67 LEU 67 -1.5047 .9108 999.9900 999.9900 .3648 -.0763 .1055 .4447 .3033 .0642 68 PRO 68 -.1156 999.9900 999.9900 999.9900 -.6674 -.3915 .6527 .6647 .6597 .1336 69 ASN 69 .2737 -.3237 999.9900 999.9900 -.5831 -.2110 .2898 .4630 .3908 .0239 70 VAL 70 -.1817 999.9900 .9224 999.9900 -.0367 .2346 -.0273 .5225 .2934 .2398 71 LEU 71 -.1596 -3.3760 999.9900 999.9900 .7753 -.9201 -.1263 .2365 .0854 -.5300 72 PHE 72 .1161 .5589 999.9900 999.9900 -.0962 .1929 -.3550 .6295 .2193 .1707 73 LEU 73 -.3571 .3561 999.9900 999.9900 .5787 .1926 -.0434 .5505 .3030 .2170 74 LYS 74 -.6747 -.2178 999.9900 .8416 .8827 .3347 -.0639 .4904 .2594 .3000 75 VAL 75 .3894 999.9900 1.1129 999.9900 -.8010 .2338 -.0461 .6892 .3828 .2689 76 ASP 76 .0771 -.5059 999.9900 999.9900 -1.8780 -.7690 -.9253 .2208 -.2567 -.6023 77 THR 77 -.3004 999.9900 -.2947 999.9900 -.3332 -.3094 .5329 .2332 .3581 -.0324 78 ASP 78 .2706 -.7325 999.9900 999.9900 -.1878 -.2166 .5796 .4431 .5000 .0746 79 GLU 79 -1.4314 .8793 999.9900 -1.0323 -.4821 -.5166 .2710 .4605 .3815 -.2225 80 LEU 80 -2.5767 .8847 999.9900 999.9900 .3346 -.4524 -.1843 .4934 .2110 -.2097 81 LYS 81 .9480 -.0529 999.9900 .3240 .8457 .4778 .5830 .5216 .5472 .4991 82 SER 82 .8760 999.9900 -.7153 999.9900 -.0193 .0471 .4898 .6453 .5805 .2553 83 VAL 83 1.0462 999.9900 .7395 999.9900 .5776 .7878 .6291 .5863 .6041 .7157 84 ALA 84 .6648 999.9900 999.9900 999.9900 .8152 .7400 .6145 .6774 .6512 .6930 85 SER 85 1.1864 999.9900 -.7153 999.9900 .3088 .2599 .6163 .6377 .6288 .4068 86 ASP 86 1.3227 -.5059 999.9900 999.9900 .5431 .4533 .5801 .5812 .5807 .5042 87 TRP 87 -1.3140 .5766 999.9900 999.9900 -.4740 -.4038 .4894 .5606 .5309 -.0323 88 ALA 88 -1.7252 999.9900 999.9900 999.9900 .8152 -.4550 .4795 .4925 .4871 .0155 89 ILE 89 -2.5128 -.0414 999.9900 999.9900 .9338 -.5401 .0639 .5618 .3543 -.1989 90 GLN 90 -1.0351 .6267 999.9900 1.3059 .1188 .2541 .2763 .6327 .4842 .3209 91 ALA 91 -1.0292 999.9900 999.9900 999.9900 -.8374 -.9333 -1.3584 .5337 -.2547 -.6729 92 MET 92 -.3503 -.4050 999.9900 .9587 -1.9874 -.4460 .3465 -.1748 .0424 -.2687 93 PRO 93 -2.4417 999.9900 999.9900 999.9900 -.6674 -1.5546 -.2362 .5026 .1948 -.7107 94 THR 94 .4874 999.9900 .7650 999.9900 -.3332 .3064 .1865 .6377 .4497 .3487 95 PHE 95 -.2457 .5510 999.9900 999.9900 .0736 .1263 -1.1894 .3274 -.3046 -.0966 96 MET 96 -.3206 .5321 999.9900 .9587 .9122 .5206 -1.0518 .4589 -.1705 .2482 97 PHE 97 -.2457 .1608 999.9900 999.9900 .9272 .2808 -2.4642 .3032 -.8499 -.2637 98 LEU 98 -.9033 -3.3760 999.9900 999.9900 -1.0998 -1.7930 -1.9736 .1653 -.7259 -1.4375 99 LYS 99 -.6960 .7568 999.9900 1.4536 .6340 .7204 -.0199 .3664 .2054 .5641 100 GLU 100 -1.6894 1.0525 999.9900 1.7325 .0339 .2824 .5895 .3966 .4770 .3526 101 GLY 101 .8709 999.9900 999.9900 999.9900 -.0291 .4209 .5130 .6747 .6029 .5074 102 LYS 102 -.2858 .9683 999.9900 .5131 -1.2036 .1010 .4982 .4883 .4924 .2131 103 ILE 103 -.4584 .6227 999.9900 999.9900 .1133 .0926 .4887 .6740 .5968 .2881 104 LEU 104 -2.6981 .8847 999.9900 999.9900 -.9806 -.9313 -.3047 .6186 .2339 -.4960 105 ASP 105 -.6293 -1.2611 999.9900 999.9900 .0868 -.6012 -1.3245 .5827 -.2120 -.5091 106 LYS 106 -.4760 .1550 999.9900 1.2407 .1791 .4679 -.2474 .6743 .2903 .3952 107 VAL 107 .4077 999.9900 .3968 999.9900 -1.0415 -.0790 -.5266 .3125 -.0371 -.0902 108 VAL 108 -.0463 999.9900 -1.0788 999.9900 -.6089 -.5780 -.2249 .2299 .0404 -.3458 109 GLY 109 -.4135 999.9900 999.9900 999.9900 .8897 .2381 .2212 .2764 .2518 .2434 110 ALA 110 -1.9568 999.9900 999.9900 999.9900 .2908 -.8330 -.0942 .2491 .1061 -.3778 111 LYS 111 -.9887 .2033 999.9900 -.0397 .5850 -.0560 -.6866 .3767 -.0663 -.0842 112 LYS 112 .6751 -2.9005 999.9900 .4996 .3573 -.1738 .3555 .4506 .4110 -.0090 113 ASP 113 .9921 -.3515 999.9900 999.9900 .7118 .4508 .6872 .6276 .6524 .5335 114 GLU 114 .8733 -.2267 999.9900 -1.0323 -.1867 -.1431 .6760 .6253 .6464 .1215 115 LEU 115 .2902 .5315 999.9900 999.9900 .9730 .5982 .4842 .4456 .4617 .5449 116 GLN 116 1.2265 .5350 999.9900 1.3059 .2680 .8338 .5498 .6682 .6189 .7589 117 SER 117 .9076 999.9900 .8786 999.9900 .9098 .8987 .5178 .5635 .5445 .7555 118 THR 118 .8748 999.9900 .4804 999.9900 .1092 .4881 .5433 .4661 .4983 .4948 119 ILE 119 1.0067 -.0414 999.9900 999.9900 .5300 .4984 .4019 .5956 .5149 .4985 120 ALA 120 .8001 999.9900 999.9900 999.9900 -.2278 .2862 .6305 .6429 .6378 .4614 121 LYS 121 .9480 1.1188 999.9900 1.0897 -.2082 .8076 -.9744 .0485 -.3777 .4446 122 HIS 122 -.3228 .5385 999.9900 999.9900 .5967 .2708 .5790 .6334 .6107 .4049 123 LEU 123 -1.4828 -1.2835 999.9900 999.9900 .7348 -.6772 -.4181 .4274 .0751 -.4044 124 ALA 124 999.9900 999.9900 999.9900 999.9900 999.9900 .0000 -.2546 .4539 .1503 .0996 Means: -.1143 -.1423 -.0812 .4557 .0780 .0091 .0397 .4545 .2812 .1013 2.00 refined_2