NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4332 8.1627 118.3246 55.2394 33.5464 173.3786 2 Q 4.7209 8.2333 121.2436 53.1717 30.9127 172.8700 3 I 4.6716 9.2837 120.3171 59.0458 42.4954 173.3080 4 F 5.3762 8.8746 120.1274 55.6402 42.7918 174.6114 5 V 4.6398 8.9945 123.3892 61.1467 33.7138 174.2181 6 K 4.8593 9.3567 131.4075 55.2598 31.8579 176.1545 7 T 4.7381 8.2310 118.1951 61.0386 70.1960 175.8118 8 L 4.1488 8.0954 121.0336 57.9015 41.5351 179.3033 9 T 3.9549 7.3507 114.4469 66.7771 68.4949 174.5548 10 G 3.5117 7.4153 109.6772 45.3115 0.0000 173.7153 11 K 3.8942 8.1652 122.2846 56.8062 31.9079 175.7117 12 T 4.9066 8.3894 124.9768 62.5582 68.8219 174.7317 13 I 4.4446 8.5689 120.9489 60.0659 40.2900 174.7247 14 T 5.0923 8.3309 118.9818 62.1509 70.6476 173.8920 15 L 4.6720 8.5582 125.3326 53.6078 46.3661 174.6599 16 E 5.0623 8.7399 123.6930 54.8938 31.0798 175.5419 17 V 4.5782 8.4161 117.0634 59.6210 36.0964 175.0388 18 E 4.6534 8.5551 120.6070 54.0714 31.7171 175.6684 19 P 4.2372 0.0000 0.0000 65.5191 31.5407 178.1162 20 S 4.4564 7.8553 109.8993 58.1459 63.7307 173.6611 21 D 4.4889 8.2461 122.9674 54.3759 41.8525 175.4364 22 T 4.7821 8.1254 115.7826 60.9334 71.7177 176.0460 23 I 3.7173 8.5426 123.9209 64.4516 37.0573 178.5248 24 E 3.9067 8.4381 120.5568 59.3564 29.4517 178.4681 25 N 4.3317 7.7687 116.7953 56.3829 38.9512 177.0003 26 V 3.5415 7.7273 119.8479 66.0205 31.6283 178.1786 27 K 4.4175 8.4791 119.3038 58.9040 31.9782 179.1942 28 A 3.9996 7.9307 121.0881 55.1092 18.1446 179.8549 29 K 3.9561 8.2680 117.1103 59.6583 32.1082 179.7045 30 I 3.7245 7.7770 120.1964 64.3559 37.1363 178.2613 31 Q 4.4161 8.2367 120.2533 58.7204 28.5799 177.7070 32 D 4.3224 7.7418 118.7315 56.5575 41.3540 177.4044 33 K 4.2772 7.5741 117.7010 58.7028 33.5748 177.5321 34 E 4.1016 8.5517 118.8062 56.9535 29.9446 177.6239 35 G 4.2935 8.1956 104.4569 45.8286 0.0000 172.9819 36 I 3.9107 7.3453 120.8322 59.9236 37.5816 174.1802 37 P 4.3634 0.0000 0.0000 61.8367 31.9612 175.7245 38 P 4.2315 0.0000 0.0000 65.6179 31.5780 178.0831 39 D 4.3115 8.1709 116.6779 56.9771 41.4403 176.5712 40 Q 4.3490 8.2882 116.1320 55.7628 29.1283 174.4510 41 Q 4.6325 7.9921 119.3649 54.5436 30.5358 174.8178 42 R 4.5197 8.2100 125.7489 54.2367 32.2367 173.6036 43 L 4.8476 8.2743 126.3142 54.0930 43.4076 175.7740 44 I 5.0078 9.1148 124.9522 59.4601 40.2776 174.5061 45 F 4.8878 8.9160 127.9137 57.1952 43.2052 174.0324 46 A 3.3764 8.5082 126.0243 52.9759 15.9645 177.4655 47 G 3.9078 8.4062 103.9130 47.8193 0.0000 174.4039 48 R 4.6731 7.8127 116.8129 53.8459 34.2105 174.0572 49 Q 4.4297 8.5268 121.9949 55.5664 29.8657 175.3663 50 L 3.3530 8.2805 127.5746 53.7264 41.8923 176.4806 51 E 4.0828 9.2705 126.9462 56.0472 30.4332 177.1991 52 D 4.4508 9.2647 127.1759 57.7530 40.9960 179.0063 53 G 3.7129 8.0127 104.4772 46.9981 0.0000 173.7424 54 R 4.3681 8.0456 120.1363 55.5847 31.4463 175.7142 55 T 4.9806 8.9774 110.2168 59.8864 71.0066 176.0205 56 L 4.0567 8.3205 121.9766 57.8714 41.6454 179.4755 57 S 4.4438 7.4920 112.3211 59.7045 62.9240 174.5730 58 D 4.4663 8.0178 119.8848 55.4309 40.9608 176.6684 59 Y 4.6631 7.6365 115.0363 56.8794 39.0747 174.7078 60 N 4.1842 8.1725 115.7297 54.6301 37.2953 174.1255 61 I 4.2603 7.8740 117.4735 60.2162 38.4226 175.8208 62 Q 4.8557 7.8683 124.9640 53.5866 31.6898 175.3590 63 K 4.0552 8.2813 116.6583 58.3378 33.2842 177.2096 64 E 4.0990 8.8171 118.3409 57.1157 27.9915 175.1246 65 S 4.5226 7.5392 114.6038 58.9212 64.3185 173.7910 66 T 5.1062 8.6917 120.4129 61.9768 69.1005 173.8980 67 L 4.3658 8.8353 127.5446 54.8180 43.4356 176.0472 68 H 5.2584 8.9573 120.9052 54.6504 29.9542 174.2623 69 L 4.6905 9.0388 127.9852 53.9332 42.6600 175.6522 70 V 4.1313 8.8665 129.1729 61.6537 30.9204 174.0116 71 L 4.7911 8.1542 125.2287 53.7597 42.6050 176.3942 72 R 4.4569 8.5132 124.0379 54.4650 31.1333 174.9518 73 L 4.2810 8.4101 126.3465 54.0615 42.6521 176.6734 74 R 4.4825 8.3096 122.2978 54.8520 32.3175 174.5110 75 G 3.9226 9.5502 113.6582 45.3858 0.0000 174.0276 76 G 3.9537 9.0765 113.0745 45.8719 0.0000 173.4458 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 8.16 4.43 0.00 2.07 2.21 0.00 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.46 2.79 0.00 2 Q 8.23 4.72 0.00 2.11 1.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.78 0.00 0.00 0.00 0.00 0.00 1.74 2.10 0.00 3 I 9.28 4.67 1.71 0.00 0.00 0.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.12 0.66 0.80 0.00 0.00 4 F 8.87 5.38 0.00 2.98 2.92 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 0.00 0.00 0.00 0.00 5 V 8.99 4.64 2.11 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 0.91 0.00 0.00 0.92 0.00 0.00 6 K 9.36 4.86 0.00 1.96 1.82 0.00 1.59 0.00 0.00 1.72 0.00 0.00 2.99 0.00 0.00 2.84 0.00 0.00 0.00 0.00 1.41 1.44 7.81 7 T 8.23 4.74 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 1.23 0.00 0.00 8 L 8.10 4.15 0.00 1.59 1.77 0.92 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 0.00 0.00 0.00 0.00 0.00 0.00 9 T 7.35 3.95 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 10 G 7.42 3.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 K 8.17 3.89 0.00 1.81 1.74 0.00 1.72 0.00 0.00 1.95 0.00 0.00 3.09 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.52 1.47 7.81 12 T 8.39 4.91 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 1.24 0.00 0.00 13 I 8.57 4.44 1.90 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 1.37 1.26 1.00 0.00 0.00 14 T 8.33 5.09 4.26 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 1.12 0.00 0.00 15 L 8.56 4.67 0.00 1.66 1.34 0.90 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.05 0.00 0.00 0.00 0.00 0.00 0.00 16 E 8.74 5.06 0.00 1.81 1.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.13 2.23 0.00 17 V 8.42 4.58 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 0.67 0.00 0.00 0.85 0.00 0.00 18 E 8.56 4.65 0.00 1.85 1.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.29 2.24 0.00 19 P 0.00 4.24 0.00 2.16 2.10 0.00 3.56 0.00 0.00 3.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.10 2.06 0.00 20 S 7.86 4.46 0.00 3.96 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 21 D 8.25 4.49 0.00 2.95 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 22 T 8.13 4.78 4.45 0.00 0.00 0.00 0.00 0.00 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 23 I 8.54 3.72 2.15 0.00 0.00 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 0.87 0.94 0.00 0.00 24 E 8.44 3.91 0.00 2.07 1.95 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 2.31 2.32 0.00 25 N 7.77 4.33 0.00 2.85 2.99 0.00 0.00 7.48 7.58 0.00 0.00 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 V 7.73 3.54 2.24 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 0.88 0.00 0.00 0.96 0.00 0.00 27 K 8.48 4.42 0.00 2.00 1.84 0.00 1.83 0.00 0.00 1.89 0.00 0.00 3.01 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.59 1.53 7.81 28 A 7.93 4.00 1.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 K 8.27 3.96 0.00 1.97 1.85 0.00 1.64 0.00 0.00 1.62 0.00 0.00 2.92 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.44 1.66 7.81 30 I 7.78 3.72 2.02 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 1.40 0.73 0.91 0.00 0.00 31 Q 8.24 4.42 0.00 2.31 2.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.15 6.82 0.00 0.00 0.00 0.00 0.00 2.35 2.46 0.00 32 D 7.74 4.32 0.00 2.84 2.84 0.00 0.00 0.00 0.00 0.00 0.00 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 K 7.57 4.28 0.00 1.91 1.90 0.00 1.65 0.00 0.00 1.71 0.00 0.00 3.01 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.58 1.46 7.81 34 E 8.55 4.10 0.00 2.07 2.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.31 2.40 0.00 35 G 8.20 4.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 I 7.35 3.91 1.87 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 1.42 0.58 0.91 0.00 0.00 37 P 0.00 4.36 0.00 2.17 1.98 0.00 3.61 0.00 0.00 3.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.27 2.11 0.00 38 P 0.00 4.23 0.00 2.17 2.11 0.00 3.60 0.00 0.00 3.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.11 2.09 0.00 39 D 8.17 4.31 0.00 2.61 2.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 Q 8.29 4.35 0.00 2.26 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.44 6.55 0.00 0.00 0.00 0.00 0.00 2.32 2.31 0.00 41 Q 7.99 4.63 0.00 2.12 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.58 6.95 0.00 0.00 0.00 0.00 0.00 2.30 2.42 0.00 42 R 8.21 4.52 0.00 1.69 1.92 0.00 3.08 0.00 0.00 3.17 7.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 1.74 0.00 43 L 8.27 4.85 0.00 1.59 1.53 0.88 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 0.00 0.00 0.00 0.00 0.00 0.00 44 I 9.11 5.01 1.92 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 1.28 0.97 0.96 0.00 0.00 45 F 8.92 4.89 0.00 2.99 2.74 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 46 A 8.51 3.38 1.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 G 8.41 3.91 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 0.00 0.00 0.00 48 R 7.81 4.67 0.00 2.07 1.91 0.00 3.31 0.00 0.00 3.18 7.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.61 0.00 49 Q 8.53 4.43 0.00 2.07 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.67 7.12 0.00 0.00 0.00 0.00 0.00 2.31 2.33 0.00 50 L 8.28 3.35 0.00 1.41 1.35 0.78 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 0.00 0.00 0.00 0.00 0.00 0.00 51 E 9.27 4.08 0.00 2.21 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 2.35 2.34 0.00 52 D 9.26 4.45 0.00 2.84 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 53 G 8.01 3.71 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 0.00 0.00 0.00 54 R 8.05 4.37 0.00 2.32 1.99 0.00 3.22 0.00 0.00 3.39 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 1.79 0.00 55 T 8.98 4.98 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 1.25 0.00 0.00 56 L 8.32 4.06 0.00 1.90 1.73 0.93 0.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.95 0.00 0.00 0.00 0.00 0.00 0.00 57 S 7.49 4.44 0.00 3.94 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 58 D 8.02 4.47 0.00 2.62 2.19 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 59 Y 7.64 4.66 0.00 3.01 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 60 N 8.17 4.18 0.00 2.90 2.97 0.00 0.00 7.17 7.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 I 7.87 4.26 1.89 0.00 0.00 0.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.97 0.91 0.38 0.00 0.00 62 Q 7.87 4.86 0.00 2.06 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.26 6.99 0.00 0.00 0.00 0.00 0.00 2.30 2.30 0.00 63 K 8.28 4.06 0.00 1.89 1.90 0.00 1.62 0.00 0.00 1.81 0.00 0.00 2.93 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.49 1.47 7.81 64 E 8.82 4.10 0.00 2.23 2.32 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 2.43 2.34 0.00 65 S 7.54 4.52 0.00 3.62 3.65 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 0.00 0.00 0.00 0.00 66 T 8.69 5.11 4.37 0.00 0.00 0.00 0.00 0.00 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 67 L 8.84 4.37 0.00 1.59 1.55 0.79 0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.35 0.00 0.00 0.00 0.00 0.00 0.00 68 H 8.96 5.26 0.00 3.32 3.23 0.00 5.62 0.00 0.00 0.00 0.00 6.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 L 9.04 4.69 0.00 1.75 1.59 0.94 0.63 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 70 V 8.87 4.13 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.84 0.00 0.00 0.99 0.00 0.00 71 L 8.15 4.79 0.00 1.55 1.59 1.02 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 0.00 0.00 0.00 0.00 0.00 0.00 72 R 8.51 4.46 0.00 1.78 1.84 0.00 3.23 0.00 0.00 3.23 7.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 1.62 0.00 73 L 8.41 4.28 0.00 1.66 1.58 0.92 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 0.00 0.00 0.00 0.00 0.00 0.00 74 R 8.31 4.48 0.00 1.73 1.77 0.00 3.21 0.00 0.00 3.23 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 1.58 0.00 75 G 9.55 3.92 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 G 9.08 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