NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4134 8.2893 120.3380 55.2760 34.1617 175.8687 2 Y 4.5618 7.5800 120.8778 56.3840 39.6963 172.5716 3 L 4.9765 8.3593 117.2640 53.6151 47.0615 177.9385 4 T 4.6417 8.5830 112.5296 61.0407 70.7362 175.0802 5 L 3.5419 9.1856 122.8057 59.2549 41.5684 178.2941 6 Q 4.0192 8.2131 115.8087 59.5806 28.9289 179.0780 7 E 4.1089 8.1193 118.3608 59.1895 29.3403 178.8870 8 W 4.3231 9.0385 129.3732 60.7121 30.4907 177.4395 9 N 3.9819 8.3862 115.9660 54.9445 37.0430 176.8255 10 A 4.1563 7.8046 121.8405 54.2428 18.4400 178.9429 11 R 4.0458 7.1161 115.5524 57.2667 30.6466 177.2944 12 Q 4.0742 7.5611 118.7865 55.5675 29.1931 176.9516 13 R 4.0637 8.4067 117.4593 57.3668 30.5149 177.0996 14 R 4.6435 7.2078 118.3346 54.8736 30.7312 171.7467 15 P 4.9455 0.0000 0.0000 62.4281 34.5615 174.7219 16 R 4.4525 7.8836 115.1820 55.2576 32.7928 175.1443 17 S 4.3244 8.4593 114.9810 59.1282 64.7384 175.2961 18 L 3.7217 8.1242 122.3327 58.2355 41.2540 179.5518 19 E 3.8653 8.1488 117.7823 59.7248 29.1379 179.6455 20 T 3.7769 7.1242 115.6628 66.4232 68.4606 176.8602 21 V 2.0000 7.2871 120.4478 65.3412 31.4082 178.0701 22 R 3.8292 7.2402 116.6028 59.4215 29.7948 179.2111 23 R 3.9567 7.6485 117.5980 58.8841 30.0336 178.8719 24 W 4.5003 8.0266 118.3568 60.1188 29.0930 178.4528 25 V 3.6805 8.0528 117.8817 66.1614 30.6781 178.1517 26 R 3.9887 7.7334 116.7804 59.2583 30.0381 178.1030 27 E 4.2649 8.2096 114.9329 55.6584 29.9065 176.3793 28 S 3.8958 8.2357 113.0715 59.5569 61.4619 172.9976 29 R 4.3419 8.3650 119.3913 57.7193 31.3538 177.5815 30 I 5.2686 7.6322 118.0063 59.5951 39.3070 175.0390 31 F 4.6115 8.3091 122.0531 56.9911 42.4445 171.4411 32 P 2.9700 0.0000 0.0000 60.8326 32.0843 174.1603 33 P 3.9683 0.0000 0.0000 61.6908 31.9625 173.9700 34 P 4.1063 0.0000 0.0000 62.1800 32.9064 175.8157 35 V 3.6807 7.7949 120.2156 61.9192 32.0570 176.1871 36 K 4.0958 8.3569 130.0084 55.3063 29.2748 178.0806 37 D 4.4777 7.8395 127.3566 54.4085 39.0122 177.0783 38 G 4.1197 8.2741 116.3368 46.0592 0.0000 173.2252 39 R 4.3509 7.2767 113.3145 55.6258 34.3784 175.0693 40 E 4.3030 7.5211 117.7119 55.5404 32.0695 175.2634 41 Y 5.2244 7.9736 117.1151 56.2721 41.2761 175.1453 42 L 4.3985 8.2506 125.5367 53.9875 43.1024 176.6125 43 F 4.0674 8.5262 121.6780 55.7000 38.9108 174.8622 44 H 4.4475 8.4606 123.8755 55.9532 30.6893 175.4570 45 E 4.3800 8.7695 120.5563 58.1980 29.3840 177.5707 46 S 4.5724 8.0957 112.9701 58.8038 63.9503 173.9261 47 A 4.6780 8.3653 124.5581 51.7791 19.0132 177.4635 48 V 4.9283 8.6376 113.4998 59.9484 36.6260 173.3703 49 K 4.7020 8.7216 123.8965 56.7260 33.2074 176.9016 50 V 3.7463 8.8310 125.8967 63.7516 32.6374 174.9350 51 D 4.3740 8.9388 124.1918 54.4427 40.0351 176.8575 52 L 4.5710 7.5778 121.9072 54.6505 46.2676 176.6608 53 N 4.6913 7.5930 113.8052 51.7494 38.6976 176.9035 54 R 4.6545 7.2880 118.3792 55.9184 32.0838 172.4042 55 P 4.4324 0.0000 0.0000 62.6459 31.5811 177.0974 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 4.41 0.00 2.03 2.20 0.00 0.00 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.52 2.53 0.00 2 Y 7.58 4.56 0.00 3.18 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 3 L 8.36 4.98 0.00 1.76 1.67 1.06 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 0.00 0.00 0.00 0.00 0.00 0.00 4 T 8.58 4.64 4.38 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 1.32 0.00 0.00 5 L 9.19 3.54 0.00 1.92 1.77 0.97 0.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.83 0.00 0.00 0.00 0.00 0.00 0.00 6 Q 8.21 4.02 0.00 2.09 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.43 6.87 0.00 0.00 0.00 0.00 0.00 2.40 2.39 0.00 7 E 8.12 4.11 0.00 2.04 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 2.43 2.32 0.00 8 W 9.04 4.32 0.00 3.49 3.24 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 0.00 9 N 8.39 3.98 0.00 2.98 3.11 0.00 0.00 6.84 7.47 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 10 A 7.80 4.16 1.32 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 11 R 7.12 4.05 0.00 1.57 1.85 0.00 3.10 0.00 0.00 3.15 7.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.59 0.00 12 Q 7.56 4.07 0.00 2.08 1.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.64 6.64 0.00 0.00 0.00 0.00 0.00 2.14 2.22 0.00 13 R 8.41 4.06 0.00 1.90 2.01 0.00 3.00 0.00 0.00 3.13 7.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.58 0.00 14 R 7.21 4.64 0.00 1.73 1.82 0.00 3.24 0.00 0.00 3.27 7.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.58 0.00 15 P 0.00 4.95 0.00 2.24 2.23 0.00 3.85 0.00 0.00 3.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.98 1.97 0.00 16 R 7.88 4.45 0.00 1.85 1.92 0.00 3.40 0.00 0.00 3.55 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.91 0.00 17 S 8.46 4.32 0.00 3.78 3.74 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 18 L 8.12 3.72 0.00 1.67 1.64 0.88 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 0.00 0.00 0.00 0.00 0.00 0.00 19 E 8.15 3.87 0.00 1.94 1.97 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 2.38 2.38 0.00 20 T 7.12 3.78 4.10 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 0.95 0.00 0.00 21 V 7.29 2.00 1.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.97 0.00 0.00 0.30 0.00 0.00 22 R 7.24 3.83 0.00 2.04 1.89 0.00 3.16 0.00 0.00 3.12 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 1.74 0.00 23 R 7.65 3.96 0.00 2.06 2.10 0.00 3.21 0.00 0.00 3.19 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.79 0.00 24 W 8.03 4.50 0.00 3.60 3.26 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 25 V 8.05 3.68 2.17 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 0.92 0.00 0.00 1.01 0.00 0.00 26 R 7.73 3.99 0.00 2.08 2.01 0.00 3.21 0.00 0.00 3.23 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.81 0.00 27 E 8.21 4.26 0.00 2.16 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 2.39 2.50 0.00 28 S 8.24 3.90 0.00 4.02 3.97 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 R 8.36 4.34 0.00 2.05 1.94 0.00 3.15 0.00 0.00 2.93 7.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.65 0.00 30 I 7.63 5.27 2.04 0.00 0.00 1.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 2.01 1.21 0.00 0.00 31 F 8.31 4.61 0.00 3.19 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 32 P 0.00 2.97 0.00 1.80 1.57 0.00 3.93 0.00 0.00 3.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.82 1.88 0.00 33 P 0.00 3.97 0.00 1.82 1.89 0.00 2.82 0.00 0.00 2.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.83 1.97 0.00 34 P 0.00 4.11 0.00 1.63 0.49 0.00 3.42 0.00 0.00 3.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.17 0.00 35 V 7.79 3.68 1.92 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 0.88 0.00 0.00 0.75 0.00 0.00 36 K 8.36 4.10 0.00 1.62 1.75 0.00 1.66 0.00 0.00 1.67 0.00 0.00 3.00 0.00 0.00 2.74 0.00 0.00 0.00 0.00 1.56 1.68 7.81 37 D 7.84 4.48 0.00 2.64 2.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 G 8.27 4.12 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 39 R 7.28 4.35 0.00 1.65 1.83 0.00 3.17 0.00 0.00 3.19 7.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 1.56 0.00 40 E 7.52 4.30 0.00 1.79 1.82 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 2.27 2.31 0.00 41 Y 7.97 5.22 0.00 2.94 2.66 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 42 L 8.25 4.40 0.00 1.50 1.32 0.85 1.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 0.00 0.00 0.00 0.00 0.00 0.00 43 F 8.53 4.07 0.00 3.03 2.41 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 H 8.46 4.45 0.00 3.05 3.16 0.00 5.68 0.00 0.00 0.00 0.00 6.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 E 8.77 4.38 0.00 2.20 2.16 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 2.02 2.35 0.00 46 S 8.10 4.57 0.00 4.11 4.21 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 47 A 8.37 4.68 1.38 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 48 V 8.64 4.93 2.20 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 1.02 0.00 0.00 1.17 0.00 0.00 49 K 8.72 4.70 0.00 1.67 2.01 0.00 1.35 0.00 0.00 1.46 0.00 0.00 2.69 0.00 0.00 2.80 0.00 0.00 0.00 0.00 1.40 1.45 7.81 50 V 8.83 3.75 2.16 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 0.71 0.00 0.00 1.07 0.00 0.00 51 D 8.94 4.37 0.00 2.64 2.40 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 52 L 7.58 4.57 0.00 1.54 1.47 0.89 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.86 0.00 0.00 0.00 0.00 0.00 0.00 53 N 7.59 4.69 0.00 2.72 2.75 0.00 0.00 5.71 7.64 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 R 7.29 4.65 0.00 1.73 1.81 0.00 3.22 0.00 0.00 3.26 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.59 0.00 55 P 0.00 4.43 0.00 2.22 2.01 0.00 3.84 0.00 0.00 3.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.97 1.94 0.00