NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4120 8.3044 120.3485 55.1312 33.3173 174.8145 2 V 3.4540 8.7176 126.6864 64.8344 31.6621 174.0857 3 I 4.2730 7.8900 122.5420 59.3719 39.3558 174.3534 4 A 4.5439 8.5435 128.8801 50.6553 20.4456 178.1921 5 T 3.8685 8.5012 116.1095 66.9194 68.4870 176.3270 6 D 4.7806 7.8602 117.4085 54.3367 39.8257 176.4982 7 D 4.6126 8.0445 119.1549 55.3766 41.6093 176.6991 8 L 4.7556 7.7105 118.8571 55.5748 44.5155 176.2690 9 E 5.2659 8.6026 115.7417 55.0138 33.2237 174.7014 10 T 4.8237 8.6285 111.8327 59.5802 72.5703 173.2467 11 T 4.1108 8.5752 118.6309 64.3666 69.4434 173.4954 12 C 4.3583 8.9719 127.1520 58.7602 31.9221 172.7891 13 P 4.3700 0.0000 0.0000 65.1026 31.4882 177.0894 14 N 4.4690 8.2473 117.4086 55.7168 39.3594 175.0751 15 C 4.5373 7.9933 109.9926 57.0903 30.2233 173.4208 16 N 4.2396 9.2816 115.6510 54.7588 36.2889 175.1485 17 G 4.1150 8.4117 105.9377 45.4634 0.0000 175.7898 18 S 4.0914 8.0765 114.2144 59.3880 63.4258 175.7031 19 G 3.9485 8.4543 107.7165 45.5912 0.0000 172.6566 20 R 4.9568 7.6220 116.8652 54.5127 34.5632 175.3226 21 E 4.6664 9.1667 119.6766 54.9048 29.8925 173.9555 22 E 4.0862 7.7119 118.2944 55.7565 30.5261 175.7131 23 P 4.7446 0.0000 0.0000 62.6213 31.9358 174.9383 24 E 4.7315 7.7962 118.5647 53.9255 32.2104 173.7737 25 P 4.5900 0.0000 0.0000 62.3698 32.1331 175.9245 26 C 4.1765 8.5173 120.7287 59.1738 31.8250 172.8828 27 P 4.3799 0.0000 0.0000 64.7059 31.3831 177.5590 28 K 4.1263 8.0927 119.1880 58.3362 32.4836 176.9018 29 C 4.6847 7.9031 110.6181 56.7245 30.0323 173.3782 30 L 3.7262 8.7361 120.0284 56.3525 40.5470 175.2901 31 G 4.4650 8.4843 102.1914 45.0805 0.0000 175.1760 32 K 4.0477 8.2264 119.9486 56.7326 32.6106 178.9803 33 G 3.9267 8.4222 106.3088 45.3979 0.0000 172.9648 34 V 5.1120 7.2226 111.3998 59.4106 35.7803 174.7521 35 I 4.6412 8.6307 116.0702 59.0218 41.0250 174.4192 36 L 4.9875 8.3647 122.4326 54.3999 42.9976 176.9911 37 T 4.3765 8.3678 112.7485 60.5502 71.1013 175.6046 38 A 3.9532 8.6147 122.4069 55.4021 18.3388 179.4803 39 Q 4.0062 8.0954 117.7160 59.1941 29.1702 178.5313 40 G 3.5942 8.1425 106.8457 47.7452 0.0000 175.5982 41 S 4.1132 8.3237 115.9775 61.4364 62.3086 176.2784 42 T 3.9021 8.0006 118.3445 66.6945 68.1771 176.6584 43 L 4.0580 7.8790 120.4803 57.7590 41.7094 179.2392 44 L 3.9893 8.1258 120.3825 58.5438 42.0746 178.5014 45 H 4.1563 8.5568 118.2649 58.9839 29.8605 177.1021 46 F 4.1782 8.0679 122.5947 61.3310 39.3521 177.1014 47 I 3.4426 7.9863 119.3554 64.4055 36.9623 178.4072 48 K 3.8266 8.0936 119.2406 59.4661 31.6338 179.2512 49 K 3.6863 7.5490 118.5678 59.3765 32.2518 177.8361 50 H 4.4829 7.4140 112.6457 55.9710 29.1227 175.5932 51 I 4.4112 7.2770 119.3874 60.0808 38.9948 176.6619 52 H 3.9726 8.5627 116.5610 57.1479 28.7361 174.3129 53 E 4.2109 7.7518 120.8911 56.2741 29.8345 174.8170 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 8.30 4.41 0.00 1.99 2.05 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 2.48 2.58 0.00 2 V 8.72 3.45 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 0.82 0.00 0.00 0.92 0.00 0.00 3 I 7.89 4.27 1.87 0.00 0.00 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.34 0.78 0.91 0.00 0.00 4 A 8.54 4.54 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 T 8.50 3.87 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 1.21 0.00 0.00 6 D 7.86 4.78 0.00 2.76 2.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 D 8.04 4.61 0.00 2.87 2.75 0.00 0.00 0.00 0.00 0.00 0.00 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 L 7.71 4.76 0.00 1.75 1.68 0.93 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 0.00 0.00 0.00 0.00 0.00 0.00 9 E 8.60 5.27 0.00 2.09 1.99 0.00 0.00 0.00 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 2.26 0.00 10 T 8.63 4.82 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 1.21 0.00 0.00 11 T 8.58 4.11 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 1.21 0.00 0.00 12 C 8.97 4.36 0.00 3.01 2.90 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 13 P 0.00 4.37 0.00 2.22 2.17 0.00 3.81 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 1.99 1.95 0.00 14 N 8.25 4.47 0.00 2.70 2.87 0.00 0.00 6.88 7.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 C 7.99 4.54 0.00 3.20 3.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 N 9.28 4.24 0.00 2.90 2.91 0.00 0.00 7.15 7.40 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 17 G 8.41 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 18 S 8.08 4.09 0.00 4.00 4.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 G 8.45 3.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 R 7.62 4.96 0.00 1.70 1.78 0.00 3.30 0.00 0.00 3.15 7.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 1.68 0.00 21 E 9.17 4.67 0.00 1.88 1.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.20 2.27 0.00 22 E 7.71 4.09 0.00 2.00 1.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.32 2.30 0.00 23 P 0.00 4.74 0.00 2.17 2.12 0.00 3.72 0.00 0.00 3.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.93 1.97 0.00 24 E 7.80 4.73 0.00 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 0.00 2.22 2.35 0.00 25 P 0.00 4.59 0.00 2.18 2.05 0.00 3.77 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 1.99 1.95 0.00 26 C 8.52 4.18 0.00 2.98 2.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 P 0.00 4.38 0.00 2.08 2.09 0.00 3.72 0.00 0.00 3.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 2.07 0.00 28 K 8.09 4.13 0.00 1.72 1.83 0.00 1.72 0.00 0.00 1.76 0.00 0.00 3.02 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.42 1.42 7.81 29 C 7.90 4.68 0.00 3.24 3.08 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 0.00 0.00 0.00 0.00 30 L 8.74 3.73 0.00 1.68 1.73 0.92 1.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 0.00 0.00 0.00 0.00 0.00 0.00 31 G 8.48 4.47 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 0.00 32 K 8.23 4.05 0.00 1.92 1.86 0.00 1.73 0.00 0.00 1.65 0.00 0.00 2.95 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.44 1.48 7.81 33 G 8.42 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 34 V 7.22 5.11 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 0.74 0.00 0.00 0.99 0.00 0.00 35 I 8.63 4.64 1.87 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 1.33 0.92 0.91 0.00 0.00 36 L 8.36 4.99 0.00 1.56 1.64 0.94 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 0.00 0.00 0.00 0.00 0.00 0.00 37 T 8.37 4.38 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 1.25 0.00 0.00 38 A 8.61 3.95 1.33 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 0.00 0.00 0.00 39 Q 8.10 4.01 0.00 2.17 2.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.86 0.00 0.00 0.00 0.00 0.00 2.42 2.49 0.00 40 G 8.14 3.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 S 8.32 4.11 0.00 3.90 4.03 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 42 T 8.00 3.90 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 1.20 0.00 0.00 43 L 7.88 4.06 0.00 1.77 1.77 0.93 0.41 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 44 L 8.13 3.99 0.00 1.84 1.78 0.94 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 0.00 0.00 0.00 0.00 0.00 0.00 45 H 8.56 4.16 0.00 3.30 3.43 0.00 5.64 0.00 0.00 0.00 0.00 6.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 F 8.07 4.18 0.00 3.21 3.33 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 0.00 47 I 7.99 3.44 1.88 0.00 0.00 1.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.92 1.10 0.89 0.00 0.00 48 K 8.09 3.83 0.00 1.81 1.80 0.00 1.67 0.00 0.00 1.56 0.00 0.00 2.91 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.44 1.53 7.81 49 K 7.55 3.69 0.00 1.65 1.72 0.00 1.69 0.00 0.00 1.60 0.00 0.00 2.94 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.09 1.28 7.81 50 H 7.41 4.48 0.00 2.78 3.12 0.00 5.65 0.00 0.00 0.00 0.00 7.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 I 7.28 4.41 1.92 0.00 0.00 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.25 0.59 0.91 0.00 0.00 52 H 8.56 3.97 0.00 3.13 3.35 0.00 5.79 0.00 0.00 0.00 0.00 6.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 E 7.75 4.21 0.00 1.86 1.74 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 2.17 2.26 0.00