NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 19 K 4.2115 8.3101 121.7849 55.6106 33.8959 174.9100 20 A 4.5732 7.5982 118.9897 49.8641 22.0807 174.4464 21 K 4.4090 8.5205 120.3534 55.2875 33.7367 177.0335 22 V 3.5236 7.8641 124.7374 65.4621 31.4612 177.4145 23 K 4.1529 7.8673 119.8059 59.5826 32.4965 177.0138 24 A 4.7002 7.2395 120.6063 50.4918 16.3031 177.2905 25 T 4.4867 7.3717 112.4718 63.4317 74.0853 173.7925 26 L 4.8784 7.7487 120.0041 52.9511 46.3863 177.5931 27 G 4.0130 8.4363 111.3977 45.6389 0.0000 174.5137 28 E 4.2745 8.6401 115.4427 56.3830 27.2664 176.4469 29 F 4.5192 7.5462 114.1436 55.7984 39.9472 176.0949 30 D 4.4673 8.6195 124.5205 53.0406 40.2379 175.8736 31 L 4.2849 8.2938 125.0671 56.3555 40.2060 177.6669 32 R 4.2904 7.6668 118.8020 56.7139 30.6594 175.3754 33 D 4.4843 7.9276 118.0842 53.7681 41.8251 175.7407 34 Y 4.8266 7.3979 126.6538 56.7126 38.8520 176.3914 35 R 4.6713 7.7733 116.3252 57.4015 34.6260 176.8828 36 N 4.3809 8.4630 114.3741 54.6110 39.6022 180.0544 37 V 2.8764 8.4640 110.3028 61.8763 32.6657 175.4561 38 E 3.9985 9.2108 132.1425 59.9526 30.2177 178.1391 39 V 3.6590 8.6654 120.0104 65.8733 31.6433 177.9716 40 L 3.7032 7.7030 117.9786 57.6374 41.5353 179.0914 41 K 3.9789 9.8013 119.4841 59.7669 31.6897 177.7029 42 R 4.3112 7.7381 114.9626 56.9540 29.9734 176.2477 43 F 4.8015 8.9269 115.3709 57.6307 39.9406 175.8086 44 L 4.8655 8.0470 120.4539 53.5714 42.3899 177.8791 45 S 3.5481 8.0294 113.8308 59.4482 63.5739 171.0025 46 E 4.8206 8.4945 114.8597 56.5499 30.0295 176.5520 47 T 5.0410 7.3169 104.3253 60.1474 71.3205 175.3564 48 G 4.0243 7.9023 109.7182 45.1652 0.0000 174.3399 49 K 4.0535 7.3933 119.8452 56.1749 32.5665 176.3185 50 I 3.9932 8.1813 124.3149 61.4014 37.4911 176.0233 51 L 4.2500 8.4513 127.4854 53.9893 42.5331 175.3092 52 P 4.5223 0.0000 0.0000 62.7455 32.5141 177.3117 53 R 4.6106 8.4917 117.6407 58.2007 30.3814 179.0744 54 R 4.5711 7.9084 113.8772 56.5461 29.6956 176.5484 55 R 4.7081 7.7191 116.9273 57.8089 37.2696 177.4541 56 T 3.8226 8.2564 108.1950 63.3734 69.5399 175.2415 57 G 4.2750 8.6728 111.1836 45.9866 0.0000 173.4979 58 L 4.2349 7.3478 116.6057 53.2332 42.6975 177.7456 59 S 4.3935 8.8114 117.8026 57.9506 64.8271 175.1798 60 A 3.9306 8.3912 122.1686 55.4612 17.8809 179.3350 61 K 3.7805 8.1700 117.5894 59.9938 32.1512 178.3778 62 E 3.9401 8.1086 118.8006 59.3326 29.0770 178.7635 63 Q 3.9589 8.4115 119.6603 59.6569 29.0499 179.7050 64 R 3.9205 7.8690 118.8165 59.4195 30.0172 178.8047 65 I 3.6926 7.0995 118.1226 65.2033 37.3887 177.2960 66 L 3.8450 8.2415 120.8995 57.4774 41.6338 178.3802 67 A 4.0090 8.0633 118.8869 55.4454 18.4202 179.3929 68 K 4.2664 7.9715 112.6903 57.7559 32.1098 177.5713 69 T 4.4523 8.3637 110.0178 62.7586 70.9992 176.0270 70 I 3.5944 7.9252 122.5490 64.2556 37.0410 177.8120 71 K 3.6864 8.1569 119.0970 59.8941 31.7499 179.1134 72 R 3.8114 7.9475 115.6647 59.5662 30.3366 178.4664 73 A 4.2237 8.0202 120.1669 55.0511 18.5476 179.8466 74 R 4.7473 8.1331 118.2946 59.1315 29.8296 179.3439 75 I 4.0725 7.7515 118.9697 64.0300 37.4281 177.5852 76 L 4.3025 7.8569 117.8042 55.0285 41.3515 178.4851 77 G 4.1165 8.0262 108.0544 45.7496 0.0000 175.0256 78 L 4.0516 7.3373 118.5839 57.9075 42.1235 177.5582 79 L 4.3891 7.5261 118.2486 53.2057 42.7204 175.3521 80 P 4.8985 0.0000 0.0000 62.5978 32.6332 175.5429 81 F 4.5009 8.2582 114.6667 58.5755 41.1897 175.2076 82 T 4.4314 7.4825 111.8561 61.9249 70.3458 172.8159 83 E 4.6445 8.5269 118.1176 55.3134 31.9461 174.9459 84 K 4.0399 8.9365 124.4359 56.3558 32.8344 176.6842 85 L 4.0088 8.6270 124.6750 55.5625 42.5537 176.4016 86 V 4.2166 7.8545 122.3191 61.8368 33.9316 173.1385 87 R 3.7107 8.6617 130.1918 56.1678 27.5648 176.0007 88 K 4.2045 8.2908 121.8930 56.1939 32.6540 176.4219 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 19 K 8.31 4.21 0.00 1.70 1.86 0.00 1.56 0.00 0.00 1.69 0.00 0.00 3.03 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.31 1.50 7.81 20 A 7.60 4.57 1.20 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 0.00 0.00 0.00 0.00 0.00 0.00 21 K 8.52 4.41 0.00 1.78 1.74 0.00 1.69 0.00 0.00 1.72 0.00 0.00 2.87 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.49 1.36 7.81 22 V 7.86 3.52 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 -0.10 0.00 0.00 0.75 0.00 0.00 23 K 7.87 4.15 0.00 2.22 1.83 0.00 1.83 0.00 0.00 1.70 0.00 0.00 2.93 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.51 1.53 7.81 24 A 7.24 4.70 1.29 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 25 T 7.37 4.49 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 1.16 0.00 0.00 26 L 7.75 4.88 0.00 1.79 1.76 0.67 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 0.00 0.00 0.00 0.00 0.00 0.00 27 G 8.44 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 0.00 0.00 0.00 28 E 8.64 4.27 0.00 1.98 1.93 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 2.28 2.29 0.00 29 F 7.55 4.52 0.00 3.12 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 30 D 8.62 4.47 0.00 2.75 2.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 L 8.29 4.28 0.00 1.85 2.01 0.93 0.51 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 32 R 7.67 4.29 0.00 1.75 2.35 0.00 3.32 0.00 0.00 3.17 7.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.62 0.00 33 D 7.93 4.48 0.00 2.75 2.60 0.00 0.00 0.00 0.00 0.00 0.00 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 Y 7.40 4.83 0.00 3.07 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 35 R 7.77 4.67 0.00 1.81 1.88 0.00 3.13 0.00 0.00 3.25 7.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.61 0.00 36 N 8.46 4.38 0.00 2.75 2.82 0.00 0.00 7.35 7.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 V 8.46 2.88 2.09 0.00 0.00 0.00 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 0.98 0.00 0.00 38 E 9.21 4.00 0.00 1.93 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 2.33 2.39 0.00 39 V 8.67 3.66 2.01 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 0.79 0.00 0.00 0.97 0.00 0.00 40 L 7.70 3.70 0.00 1.85 1.59 0.93 0.77 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 41 K 9.80 3.98 0.00 1.99 1.94 0.00 1.55 0.00 0.00 1.60 0.00 0.00 3.01 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.47 1.55 7.81 42 R 7.74 4.31 0.00 2.00 2.01 0.00 3.08 0.00 0.00 3.10 7.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 1.57 0.00 43 F 8.93 4.80 0.00 3.08 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 44 L 8.05 4.87 0.00 1.71 1.63 0.98 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 0.00 0.00 0.00 0.00 0.00 0.00 45 S 8.03 3.55 0.00 4.07 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 46 E 8.49 4.82 0.00 1.93 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 2.18 2.19 0.00 47 T 7.32 5.04 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 1.22 0.00 0.00 48 G 7.90 4.02 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 0.00 0.00 0.00 49 K 7.39 4.05 0.00 1.84 1.75 0.00 1.68 0.00 0.00 1.65 0.00 0.00 2.95 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.46 1.42 7.81 50 I 8.18 3.99 1.87 0.00 0.00 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.30 0.70 0.93 0.00 0.00 51 L 8.45 4.25 0.00 1.71 1.62 0.94 1.08 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 52 P 0.00 4.52 0.00 2.08 2.01 0.00 3.59 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 2.12 2.13 0.00 53 R 8.49 4.61 0.00 1.89 1.99 0.00 3.42 0.00 0.00 3.31 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.84 1.64 0.00 54 R 7.91 4.57 0.00 1.80 1.95 0.00 3.20 0.00 0.00 3.23 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.66 0.00 55 R 7.72 4.71 0.00 1.77 1.85 0.00 3.26 0.00 0.00 3.37 7.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.55 0.00 56 T 8.26 3.82 4.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 0.00 0.00 57 G 8.67 4.28 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 0.00 58 L 7.35 4.23 0.00 1.73 1.72 1.24 1.17 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 59 S 8.81 4.39 0.00 4.05 4.05 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 A 8.39 3.93 1.34 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 0.00 0.00 0.00 0.00 0.00 0.00 61 K 8.17 3.78 0.00 1.83 1.84 0.00 1.71 0.00 0.00 1.81 0.00 0.00 2.94 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.51 1.55 7.81 62 E 8.11 3.94 0.00 2.26 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 2.31 2.30 0.00 63 Q 8.41 3.96 0.00 2.31 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.48 6.82 0.00 0.00 0.00 0.00 0.00 2.40 2.52 0.00 64 R 7.87 3.92 0.00 1.84 1.95 0.00 3.20 0.00 0.00 3.17 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.87 0.00 65 I 7.10 3.69 1.94 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 0.67 0.91 0.00 0.00 66 L 8.24 3.85 0.00 1.73 1.76 0.40 0.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 0.00 0.00 0.00 0.00 0.00 0.00 67 A 8.06 4.01 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 68 K 7.97 4.27 0.00 1.84 1.86 0.00 1.52 0.00 0.00 1.95 0.00 0.00 3.19 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.47 1.47 7.81 69 T 8.36 4.45 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 1.37 0.00 0.00 70 I 7.93 3.59 1.94 0.00 0.00 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 0.67 0.85 0.00 0.00 71 K 8.16 3.69 0.00 1.76 1.81 0.00 1.64 0.00 0.00 1.59 0.00 0.00 2.91 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.35 1.55 7.81 72 R 7.95 3.81 0.00 1.88 1.73 0.00 3.13 0.00 0.00 2.76 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 1.64 0.00 73 A 8.02 4.22 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 R 8.13 4.75 0.00 1.71 1.90 0.00 2.97 0.00 0.00 2.90 7.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.85 0.00 75 I 7.75 4.07 2.07 0.00 0.00 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 0.75 0.94 0.00 0.00 76 L 7.86 4.30 0.00 1.95 1.74 0.94 0.80 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 77 G 8.03 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 78 L 7.34 4.05 0.00 1.70 1.79 1.01 1.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.07 0.00 0.00 0.00 0.00 0.00 0.00 79 L 7.53 4.39 0.00 1.73 1.59 0.91 0.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 0.00 0.00 0.00 0.00 0.00 0.00 80 P 0.00 4.90 0.00 2.25 2.20 0.00 3.74 0.00 0.00 3.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 2.02 0.00 81 F 8.26 4.50 0.00 2.91 3.14 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 0.00 0.00 0.00 0.00 82 T 7.48 4.43 4.31 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 0.00 0.00 1.29 0.00 0.00 83 E 8.53 4.64 0.00 2.01 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 0.00 2.14 2.22 0.00 84 K 8.94 4.04 0.00 1.67 1.84 0.00 1.80 0.00 0.00 1.64 0.00 0.00 2.70 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.47 1.44 7.81 85 L 8.63 4.01 0.00 1.58 1.60 0.92 0.86 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 86 V 7.85 4.22 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 0.87 0.00 0.00 0.98 0.00 0.00 87 R 8.66 3.71 0.00 1.97 1.95 0.00 3.23 0.00 0.00 3.22 7.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 1.63 0.00 88 K 8.29 4.20 0.00 1.74 1.64 0.00 1.85 0.00 0.00 1.74 0.00 0.00 3.01 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.32 1.33 7.81