NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4298 8.2893 118.1947 54.9590 32.8012 175.4826 2 C 4.0920 8.2345 115.1922 58.8676 30.3368 169.5531 3 R 4.5092 9.0328 128.2296 57.1696 37.6529 176.2987 4 K 4.2907 7.8458 115.3853 55.0420 32.7092 176.6835 5 K 3.9728 8.4364 121.5317 56.3658 32.6401 175.8303 6 P 5.1173 0.0000 0.0000 62.1231 31.2048 175.5745 7 D 4.7892 7.8813 117.5667 56.0343 47.3800 176.5789 8 T 3.8476 7.6156 113.1406 65.4872 66.9593 175.7662 9 M 4.0823 8.0625 119.3338 58.2884 32.2138 178.0010 10 I 4.0574 7.5260 119.0154 63.3688 37.6849 177.4756 11 L 3.9491 8.2179 121.7476 58.8322 40.6906 179.3408 12 T 3.8791 7.8271 114.8372 66.5318 68.3134 176.6381 13 Q 4.2928 7.8841 119.5556 58.7142 29.0439 177.9768 14 I 3.7223 8.2223 120.0692 64.0701 37.7002 177.6261 15 E 3.9986 8.6637 119.4114 58.6148 29.0907 179.0064 16 A 3.9740 7.3340 121.5507 54.3119 19.1281 179.6125 17 K 3.9742 8.0882 117.6760 60.1799 32.7245 179.2823 18 E 4.0092 8.9699 119.2153 58.8439 29.4550 179.0104 19 A 4.0375 7.5589 122.1149 54.9695 18.4378 178.9560 20 C 4.0562 8.2987 117.3568 62.9210 31.5962 175.4644 21 D 4.3801 8.3893 119.6061 56.9173 40.7836 177.9898 22 W 3.9814 8.8705 129.1922 60.5140 30.8647 177.9209 23 L 4.4219 8.8699 119.4047 57.9697 40.9304 179.5377 24 R 3.8488 7.9963 117.0213 59.5796 30.1581 178.2171 25 A 4.0449 7.9641 119.2536 55.0927 18.3563 179.6304 26 T 3.7450 7.7911 114.2655 65.6560 68.5290 175.8044 27 G 3.9291 6.5461 118.3153 45.8011 0.0000 172.9638 28 F 5.0002 8.2543 118.6234 54.5902 39.7949 174.4480 29 P 4.4301 0.0000 0.0000 65.6299 31.3680 177.9384 30 Q 3.9284 8.0181 119.5984 59.4223 28.8539 177.4662 31 Y 4.4153 7.9438 117.1670 60.8976 37.8074 178.2894 32 A 4.1446 8.2177 121.3801 55.3259 18.6533 179.1558 33 Q 3.9314 7.8944 118.1186 59.4744 27.5750 178.6521 34 L 3.6566 7.9246 119.9603 57.6048 41.3793 178.9209 35 Y 4.4693 7.6331 119.4736 60.7108 38.6988 177.3498 36 E 4.2289 8.5934 118.3139 58.6803 29.5103 178.5124 37 D 4.5008 7.8843 118.2092 55.9272 41.4462 178.2440 38 F 4.1262 7.8434 117.7317 57.5753 40.7592 173.8540 39 L 3.1342 7.9347 118.1545 54.7871 38.5975 172.3770 40 F 4.5632 8.8268 114.4215 55.7869 38.8553 175.7988 41 P 4.4559 0.0000 0.0000 61.0858 29.8617 175.2036 42 I 3.9826 6.8835 118.5753 60.6128 39.4760 175.6420 43 D 4.5667 8.1948 120.6789 53.2452 42.1257 177.1574 44 I 3.6095 8.3884 127.2961 64.7314 36.8553 178.3510 45 S 4.3418 8.4843 115.1824 60.3906 62.6278 176.3415 46 L 3.8816 7.8768 123.9497 58.2327 41.9954 179.1383 47 V 3.7693 7.6448 111.8299 63.9985 31.5645 178.2216 48 K 3.8664 8.4835 120.0955 59.6709 31.7724 178.8065 49 R 3.9616 7.3168 117.6619 59.5264 30.0935 178.0602 50 E 4.2386 8.1371 117.2166 58.6184 29.6910 177.8545 51 H 4.9904 8.3888 115.6762 55.4614 29.8338 176.2165 52 D 4.4332 7.6553 121.9785 56.6350 41.3689 177.1170 53 F 4.3662 8.5690 120.3951 61.4430 39.3543 175.4395 54 L 3.9640 7.7933 118.5054 53.8317 42.3087 176.9549 55 D 4.5756 8.1883 120.1499 53.8987 42.7421 177.7114 56 R 3.8838 8.5693 118.3539 59.7384 29.0085 178.5618 57 D 4.2677 8.0621 117.7864 57.1551 41.2995 177.8474 58 A 4.0938 7.9830 120.8337 55.2959 18.4462 179.2996 59 I 3.6392 8.1341 117.3994 64.2003 38.0581 178.0410 60 E 3.9625 8.6756 119.8336 59.0878 29.0856 179.2077 61 A 3.9422 8.3246 121.1055 55.0164 18.5526 179.4295 62 L 3.8959 8.3666 119.2475 58.5338 42.1777 178.5544 63 C 3.9146 8.4067 118.8919 62.4657 31.1639 175.4868 64 R 3.6653 7.6551 120.1580 59.3098 29.4739 178.7946 65 R 3.6628 6.8405 117.0681 59.0210 30.1494 178.7947 66 L 3.7919 7.9112 119.0496 57.7578 41.5272 179.0353 67 N 4.1115 8.3713 117.0771 57.0939 38.9549 176.7810 68 T 3.7709 7.3762 116.9134 66.6132 68.4081 176.5947 69 L 3.5461 7.9661 120.8434 57.9364 41.7965 179.3339 70 N 4.3501 8.7026 116.6959 55.9307 38.2958 177.5271 71 K 3.8895 8.3602 121.6202 59.8693 32.2381 178.8684 72 C 4.2885 7.9186 114.9747 62.4679 28.0476 175.7179 73 A 4.2842 8.3004 122.4671 55.2475 18.0789 179.6900 74 V 3.8841 7.6345 108.9798 63.2412 31.7409 177.5746 75 M 4.5524 7.6442 117.5546 54.6741 33.1519 176.0071 76 K 4.2441 8.2091 124.2500 57.0537 32.1571 175.9029 NUM RES H HA HB HB2 HB3 HD1 HD2 HD21 HD22 HD3 HE HE1 HE2 HE21 HE22 HE3 HG HG1 HG12 HG13 HG2 HG3 HZ 1 M 8.29 4.43 0.00 2.14 2.23 0.00 0.00 0.00 0.00 0.00 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.47 2.54 0.00 2 C 8.23 4.09 0.00 3.18 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 R 9.03 4.51 0.00 1.73 1.90 0.00 3.23 0.00 0.00 3.22 7.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 1.59 0.00 4 K 7.85 4.29 0.00 1.79 1.73 0.00 1.82 0.00 0.00 1.63 0.00 0.00 2.75 0.00 0.00 2.79 0.00 0.00 0.00 0.00 1.44 1.42 7.81 5 K 8.44 3.97 0.00 1.78 1.69 0.00 1.71 0.00 0.00 1.87 0.00 0.00 2.93 0.00 0.00 2.86 0.00 0.00 0.00 0.00 1.51 1.44 7.81 6 P 0.00 5.12 0.00 2.22 2.11 0.00 3.83 0.00 0.00 3.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.98 1.95 0.00 7 D 7.88 4.79 0.00 2.65 2.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 T 7.62 3.85 4.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.28 0.00 0.00 9 M 8.06 4.08 0.00 2.03 2.13 0.00 0.00 0.00 0.00 0.00 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.61 2.59 0.00 10 I 7.53 4.06 2.00 0.00 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 0.62 0.92 0.00 0.00 11 L 8.22 3.95 0.00 1.83 1.67 0.91 0.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.76 0.00 0.00 0.00 0.00 0.00 0.00 12 T 7.83 3.88 4.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.24 0.00 0.00 13 Q 7.88 4.29 0.00 2.25 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.14 6.91 0.00 0.00 0.00 0.00 0.00 2.47 2.43 0.00 14 I 8.22 3.72 1.88 0.00 0.00 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.36 1.00 0.00 0.00 15 E 8.66 4.00 0.00 2.23 1.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.26 2.43 0.00 16 A 7.33 3.97 1.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 K 8.09 3.97 0.00 2.09 2.11 0.00 1.24 0.00 0.00 1.73 0.00 0.00 3.09 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.44 1.51 7.81 18 E 8.97 4.01 0.00 2.23 2.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.43 2.30 0.00 19 A 7.56 4.04 1.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 C 8.30 4.06 0.00 3.07 3.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 D 8.39 4.38 0.00 2.88 2.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 W 8.87 3.98 0.00 3.51 3.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 L 8.87 4.42 0.00 2.01 2.29 1.11 1.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.10 0.00 0.00 0.00 0.00 0.00 0.00 24 R 8.00 3.85 0.00 1.93 2.20 0.00 3.29 0.00 0.00 3.24 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.65 0.00 25 A 7.96 4.04 1.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 T 7.79 3.74 3.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.98 0.00 0.00 27 G 6.55 3.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 F 8.25 5.00 0.00 3.22 2.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 P 0.00 4.43 0.00 2.27 2.33 0.00 3.67 0.00 0.00 3.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.06 2.00 0.00 30 Q 8.02 3.93 0.00 2.12 1.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.14 6.89 0.00 0.00 0.00 0.00 0.00 2.32 2.39 0.00 31 Y 7.94 4.42 0.00 3.23 3.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 A 8.22 4.14 1.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 Q 7.89 3.93 0.00 2.33 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.40 6.76 0.00 0.00 0.00 0.00 0.00 2.35 2.45 0.00 34 L 7.92 3.66 0.00 1.09 0.13 1.03 0.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.37 0.00 0.00 0.00 0.00 0.00 0.00 35 Y 7.63 4.47 0.00 3.31 3.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 E 8.59 4.23 0.00 2.05 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.65 2.56 0.00 37 D 7.88 4.50 0.00 2.82 2.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 F 7.84 4.13 0.00 3.12 2.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 L 7.93 3.13 0.00 1.65 1.47 0.71 0.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.61 0.00 0.00 0.00 0.00 0.00 0.00 40 F 8.83 4.56 0.00 3.20 3.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 P 0.00 4.46 0.00 2.16 2.12 0.00 3.83 0.00 0.00 3.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.94 1.96 0.00 42 I 6.88 3.98 1.77 0.00 0.00 0.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.05 0.44 0.48 0.00 0.00 43 D 8.19 4.57 0.00 2.65 2.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 I 8.39 3.61 1.79 0.00 0.00 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 0.55 0.83 0.00 0.00 45 S 8.48 4.34 0.00 4.18 3.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 L 7.88 3.88 0.00 1.77 1.71 0.98 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 0.00 0.00 0.00 0.00 0.00 0.00 47 V 7.64 3.77 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.91 0.00 0.00 0.86 0.00 0.00 48 K 8.48 3.87 0.00 1.81 1.87 0.00 1.63 0.00 0.00 1.57 0.00 0.00 2.87 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.45 1.46 7.81 49 R 7.32 3.96 0.00 2.05 1.97 0.00 3.33 0.00 0.00 3.24 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.69 0.00 50 E 8.14 4.24 0.00 2.26 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.40 2.57 0.00 51 H 8.39 4.99 0.00 3.43 3.43 0.00 5.63 0.00 0.00 0.00 0.00 7.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 D 7.66 4.43 0.00 3.00 2.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 F 8.57 4.37 0.00 3.03 3.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 L 7.79 3.96 0.00 1.81 1.61 1.26 1.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 0.00 0.00 0.00 0.00 0.00 0.00 55 D 8.19 4.58 0.00 2.67 2.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 R 8.57 3.88 0.00 2.03 2.20 0.00 2.96 0.00 0.00 3.26 7.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.70 0.00 57 D 8.06 4.27 0.00 2.82 2.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 A 7.98 4.09 1.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 I 8.13 3.64 2.02 0.00 0.00 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.60 0.95 0.00 0.00 60 E 8.68 3.96 0.00 2.20 1.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.30 2.45 0.00 61 A 8.32 3.94 1.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 L 8.37 3.90 0.00 1.89 1.74 0.58 0.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.10 0.00 0.00 0.00 0.00 0.00 0.00 63 C 8.41 3.91 0.00 2.91 3.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 R 7.66 3.67 0.00 1.84 1.62 0.00 3.02 0.00 0.00 2.99 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.36 1.50 0.00 65 R 6.84 3.66 0.00 1.56 1.78 0.00 2.54 0.00 0.00 2.25 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 1.41 0.00 66 L 7.91 3.79 0.00 1.45 1.44 -0.15 0.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.19 0.00 0.00 0.00 0.00 0.00 0.00 67 N 8.37 4.11 0.00 2.67 2.78 0.00 0.00 7.17 7.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 T 7.38 3.77 4.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.10 0.00 0.00 69 L 7.97 3.55 0.00 1.76 1.72 0.93 -0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 0.00 0.00 0.00 0.00 0.00 0.00 70 N 8.70 4.35 0.00 2.69 2.72 0.00 0.00 6.55 7.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 K 8.36 3.89 0.00 1.78 2.01 0.00 1.65 0.00 0.00 1.64 0.00 0.00 2.90 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.42 1.59 7.81 72 C 7.92 4.29 0.00 3.30 3.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 A 8.30 4.28 1.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 V 7.63 3.88 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.90 0.00 0.00 1.02 0.00 0.00 75 M 7.64 4.55 0.00 1.99 2.14 0.00 0.00 0.00 0.00 0.00 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.66 2.54 0.00 76 K 8.21 4.24 0.00 1.92 1.85 0.00 1.68 0.00 0.00 1.76 0.00 0.00 3.15 0.00 0.00 2.83 0.00 0.00 0.00 0.00 1.35 1.50 7.81