NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4713 8.1627 118.3319 55.0777 33.4370 173.6323 2 L 4.7559 8.3688 124.8558 52.4819 43.6609 173.8572 3 I 4.8967 8.9109 119.6195 58.9633 41.8740 173.4565 4 K 5.0076 8.7995 123.4909 54.5441 35.1653 174.8629 5 V 4.7591 8.7291 126.8457 61.0465 33.9737 173.9670 6 K 4.9069 8.7440 130.6925 55.7554 33.7799 176.0925 7 T 4.8898 8.5650 117.5160 59.8626 71.3773 175.5278 8 L 4.0599 8.5842 121.0348 57.2237 41.7140 178.2762 9 T 4.1916 7.9033 107.0459 61.4667 69.1818 175.4949 10 G 3.9020 8.2336 110.7861 45.2370 0.0000 173.6420 11 K 4.2079 7.7833 121.1767 56.0854 33.6269 175.7114 12 E 4.9434 8.6878 125.4090 54.7999 31.9332 175.2121 13 I 4.3094 8.4856 126.7063 59.9466 38.9864 174.9818 14 E 4.8398 8.7302 127.0078 55.5615 30.7033 175.8886 15 I 4.5794 8.5160 124.5881 59.4866 41.2188 173.7319 16 D 5.1575 8.8113 126.8693 53.0012 42.1504 175.1787 17 I 4.6396 8.3665 119.0901 59.2182 40.9529 174.1694 18 E 4.7238 9.1383 121.1144 54.0142 31.4925 176.4058 19 P 4.2025 0.0000 0.0000 65.4690 31.6361 178.1176 20 T 4.2867 7.7245 105.8942 62.0918 69.6311 174.7119 21 D 4.4869 8.1531 124.5388 54.3474 41.6188 176.2738 22 T 4.5814 8.1946 113.4418 61.4486 71.3262 175.8730 23 I 3.8132 8.6116 122.6889 64.3307 37.0008 178.4027 24 D 4.3542 8.3143 119.3426 57.1659 41.0463 178.1910 25 R 3.9235 8.0198 119.3085 59.3226 30.0284 178.5466 26 I 3.7076 7.8287 119.7289 64.3940 37.0828 178.5315 27 K 4.3509 7.8575 120.1228 58.9615 31.7218 179.3215 28 E 4.0121 8.1853 118.9963 59.4654 29.2627 179.5864 29 R 3.9073 8.1365 118.1520 59.0334 29.9695 179.3247 30 V 3.5791 7.8647 118.3334 65.9129 31.5896 177.7200 31 E 3.9987 8.5414 119.5519 59.3886 29.2509 178.6543 32 E 4.0733 8.3398 118.0331 58.8507 29.5117 178.6066 33 K 4.2239 7.6654 118.7902 57.9297 32.7422 177.4769 34 E 4.6464 8.2603 115.3885 54.8718 31.1152 177.0402 35 G 3.8651 8.3533 107.1708 45.6220 0.0000 173.4248 36 I 4.1060 7.4815 120.6688 59.2479 37.8068 174.1147 37 P 4.6058 0.0000 0.0000 61.3388 32.1067 175.5997 38 P 4.2374 0.0000 0.0000 65.8919 31.4285 179.1021 39 V 3.7126 7.7548 109.8022 63.7955 31.6895 176.7132 40 Q 4.3600 8.3145 117.8426 55.9739 29.2169 174.6413 41 Q 4.7399 7.9704 119.0425 54.5768 30.8980 174.7553 42 R 4.6978 8.7476 122.8729 54.4136 32.8785 174.7457 43 L 5.2241 8.4917 123.7128 53.0465 44.6295 175.4531 44 I 5.0772 8.5299 123.3034 59.8658 41.0024 173.9400 45 Y 4.8712 9.0852 125.5112 56.9810 42.6871 174.2713 46 A 3.5182 8.5569 126.8388 53.1457 16.1211 177.8405 47 G 3.9198 8.7758 104.4470 47.3243 0.0000 174.3186 48 K 4.6105 7.6033 116.5895 54.7615 35.6358 175.0363 49 Q 4.5457 8.4457 119.8785 55.9586 29.2452 175.8831 50 L 4.1714 8.6378 124.8708 54.1858 42.8663 176.5117 51 A 4.3341 9.1733 125.7657 51.3730 19.4538 178.2396 52 D 4.3791 9.1567 122.6590 57.2766 41.0737 178.0658 53 D 4.6576 7.9751 115.3539 53.5601 40.3307 176.5126 54 K 4.4068 8.0880 120.8032 55.9606 33.3194 175.9283 55 T 4.9433 8.3582 110.5079 59.8104 71.0500 175.8473 56 A 4.0511 8.5603 125.4247 55.2884 18.8217 180.1525 57 K 3.9428 8.4043 117.0998 59.6924 32.4391 178.5282 58 D 4.2286 8.1044 117.7879 57.4123 40.6924 177.0105 59 Y 4.4886 7.7704 116.1214 57.8261 38.0811 175.5737 60 N 4.3172 8.2155 116.0785 53.0411 35.6936 179.5238 61 I 3.7677 7.7598 119.4108 62.0485 37.8893 175.5296 62 E 4.7683 8.8329 122.8466 53.7105 33.3163 175.4221 63 G 3.8141 8.4652 108.8656 47.4385 0.0000 174.2965 64 G 3.9622 9.1493 112.5936 45.0718 0.0000 174.0046 65 S 4.3760 8.0045 116.5463 58.7849 64.1784 173.3599 66 V 4.7355 8.4993 122.7870 61.3011 33.1810 174.6774 67 L 5.0946 9.0247 128.0546 53.5199 44.7439 175.0039 68 H 5.2876 9.2765 119.0434 54.0750 31.5090 173.1788 69 L 5.0546 9.1805 125.3293 53.4241 43.7883 175.6503 70 V 4.5028 8.4250 125.5649 60.9364 34.6342 174.3419 71 L 4.7528 8.6212 127.4210 54.8033 42.5273 177.3750 72 A 4.5150 8.8595 126.0151 50.2543 20.5603 176.0252 73 L 4.0698 7.9971 121.4695 56.1637 42.3312 173.9662 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 4.47 0.00 2.10 2.26 0.00 0.00 0.00 0.00 0.00 -0.25 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 L 8.37 4.76 0.00 1.87 1.57 0.91 0.65 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 3 I 8.91 4.90 1.89 0.00 0.00 0.78 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 0.63 0.84 0.00 0.00 4 K 8.80 5.01 0.00 1.81 1.64 0.00 1.55 0.00 0.00 1.69 0.00 0.00 2.80 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.29 1.32 7.81 5 V 8.73 4.76 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 0.87 0.00 0.00 0.90 0.00 0.00 6 K 8.74 4.91 0.00 1.80 1.44 0.00 1.65 0.00 0.00 1.69 0.00 0.00 2.94 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.38 1.36 7.81 7 T 8.56 4.89 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 8 L 8.58 4.06 0.00 1.66 1.78 0.92 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.83 0.00 0.00 0.00 0.00 0.00 0.00 9 T 7.90 4.19 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 8.23 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 0.00 0.00 0.00 11 K 7.78 4.21 0.00 1.85 1.67 0.00 1.57 0.00 0.00 1.64 0.00 0.00 2.89 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.43 1.42 7.81 12 E 8.69 4.94 0.00 1.84 1.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.17 2.44 0.00 13 I 8.49 4.31 1.85 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 1.22 0.77 0.92 0.00 0.00 14 E 8.73 4.84 0.00 1.84 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 2.26 2.32 0.00 15 I 8.52 4.58 1.85 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 1.09 1.04 0.89 0.00 0.00 16 D 8.81 5.16 0.00 2.65 2.56 0.00 0.00 0.00 0.00 0.00 0.00 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 I 8.37 4.64 1.98 0.00 0.00 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.37 0.82 0.88 0.00 0.00 18 E 9.14 4.72 0.00 2.09 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 2.23 2.40 0.00 19 P 0.00 4.20 0.00 2.17 2.09 0.00 3.58 0.00 0.00 3.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.10 2.07 0.00 20 T 7.72 4.29 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 21 D 8.15 4.49 0.00 2.80 2.62 0.00 0.00 0.00 0.00 0.00 0.00 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 8.19 4.58 4.53 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 1.22 0.00 0.00 23 I 8.61 3.81 2.09 0.00 0.00 0.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.84 1.34 0.91 0.00 0.00 24 D 8.31 4.35 0.00 2.90 2.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 R 8.02 3.92 0.00 2.00 2.09 0.00 3.37 0.00 0.00 3.17 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.79 1.71 0.00 26 I 7.83 3.71 2.02 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 1.50 0.72 0.88 0.00 0.00 27 K 7.86 4.35 0.00 2.02 1.86 0.00 1.81 0.00 0.00 1.91 0.00 0.00 3.06 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.62 1.48 7.81 28 E 8.19 4.01 0.00 2.21 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 2.33 2.58 0.00 29 R 8.14 3.91 0.00 2.02 1.97 0.00 3.11 0.00 0.00 3.19 7.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.83 0.00 30 V 7.86 3.58 2.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.06 0.00 0.00 0.97 0.00 0.00 31 E 8.54 4.00 0.00 2.18 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 2.30 2.44 0.00 32 E 8.34 4.07 0.00 1.96 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.34 2.49 0.00 33 K 7.67 4.22 0.00 1.69 1.81 0.00 1.73 0.00 0.00 1.69 0.00 0.00 3.01 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.40 1.46 7.81 34 E 8.26 4.65 0.00 2.00 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 0.00 2.22 2.41 0.00 35 G 8.35 3.87 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 0.00 0.00 0.00 0.00 0.00 0.00 36 I 7.48 4.11 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 1.41 0.75 0.91 0.00 0.00 37 P 0.00 4.61 0.00 2.17 1.97 0.00 3.89 0.00 0.00 3.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.26 2.07 0.00 38 P 0.00 4.24 0.00 2.17 2.11 0.00 3.60 0.00 0.00 3.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.12 2.29 0.00 39 V 7.75 3.71 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 0.70 0.00 0.00 0.93 0.00 0.00 40 Q 8.31 4.36 0.00 2.09 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.01 6.85 0.00 0.00 0.00 0.00 0.00 2.32 2.49 0.00 41 Q 7.97 4.74 0.00 2.11 2.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.96 6.76 0.00 0.00 0.00 0.00 0.00 2.31 2.53 0.00 42 R 8.75 4.70 0.00 1.89 1.91 0.00 3.09 0.00 0.00 3.43 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.57 0.00 43 L 8.49 5.22 0.00 1.54 1.51 0.89 0.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 0.00 0.00 0.00 0.00 0.00 0.00 44 I 8.53 5.08 1.90 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 1.10 0.71 0.93 0.00 0.00 45 Y 9.09 4.87 0.00 2.94 2.56 0.00 0.00 0.00 0.00 0.00 0.00 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 8.56 3.52 1.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 8.78 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 48 K 7.60 4.61 0.00 1.92 1.86 0.00 1.47 0.00 0.00 1.79 0.00 0.00 3.00 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.50 1.41 7.81 49 Q 8.45 4.55 0.00 1.97 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.66 6.97 0.00 0.00 0.00 0.00 0.00 2.35 2.39 0.00 50 L 8.64 4.17 0.00 1.38 1.28 0.69 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 0.00 0.00 0.00 0.00 0.00 0.00 51 A 9.17 4.33 1.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 D 9.16 4.38 0.00 2.74 2.78 0.00 0.00 0.00 0.00 0.00 0.00 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 D 7.98 4.66 0.00 2.79 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 54 K 8.09 4.41 0.00 2.13 1.54 0.00 1.62 0.00 0.00 1.43 0.00 0.00 2.82 0.00 0.00 2.77 0.00 0.00 0.00 0.00 1.37 1.39 7.81 55 T 8.36 4.94 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 56 A 8.56 4.05 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 57 K 8.40 3.94 0.00 2.04 1.81 0.00 1.65 0.00 0.00 1.64 0.00 0.00 2.89 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.43 1.42 7.81 58 D 8.10 4.23 0.00 2.57 2.38 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 59 Y 7.77 4.49 0.00 2.97 3.12 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 60 N 8.22 4.32 0.00 2.87 2.74 0.00 0.00 6.96 8.12 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 61 I 7.76 3.77 1.73 0.00 0.00 0.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.64 0.66 0.00 0.00 62 E 8.83 4.77 0.00 1.99 1.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.24 2.35 0.00 63 G 8.47 3.81 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 0.00 0.00 0.00 0.00 0.00 0.00 64 G 9.15 3.96 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 0.00 0.00 0.00 0.00 0.00 0.00 65 S 8.00 4.38 0.00 3.72 3.75 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 66 V 8.50 4.74 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 0.76 0.00 0.00 0.99 0.00 0.00 67 L 9.02 5.09 0.00 1.60 1.53 0.67 0.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 0.00 0.00 0.00 0.00 0.00 0.00 68 H 9.28 5.29 0.00 3.08 3.21 0.00 5.78 0.00 0.00 0.00 0.00 6.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 L 9.18 5.05 0.00 1.57 1.64 1.00 0.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.38 0.00 0.00 0.00 0.00 0.00 0.00 70 V 8.42 4.50 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 0.93 0.00 0.00 0.94 0.00 0.00 71 L 8.62 4.75 0.00 1.55 1.58 0.92 0.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 0.00 0.00 0.00 0.00 0.00 0.00 72 A 8.86 4.52 1.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 L 8.00 4.07 0.00 1.56 1.48 0.92 0.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 0.00 0.00 0.00 0.00 0.00 0.00