NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4443 8.1627 118.3251 55.2033 33.4701 173.6466 2 Q 4.6361 8.2882 121.8753 53.4845 30.8947 172.8365 3 I 4.7241 9.0031 119.5460 59.0666 42.2949 173.3244 4 F 5.3046 9.0343 121.2421 55.6503 42.2616 174.8486 5 V 4.7563 9.0250 123.0436 61.1113 33.8376 173.9914 6 K 4.7514 9.0296 130.9487 55.4944 33.6644 176.1128 7 T 5.0484 8.6779 118.0411 60.0652 71.3789 175.4882 8 L 4.2157 8.6296 120.5674 56.5540 41.7808 177.9666 9 T 4.3357 7.6965 108.4329 61.1526 68.7820 175.3820 10 G 3.8501 7.8696 108.7543 46.1430 0.0000 173.3441 11 K 4.5332 7.7068 120.7330 55.0983 34.1184 175.2185 12 T 5.0453 8.4883 122.8197 61.7716 71.3710 173.0115 13 I 4.6472 9.2208 126.8017 59.4289 40.6971 174.0694 14 T 4.9356 8.4650 118.3383 60.2347 70.7142 173.6955 15 L 4.8666 8.4529 123.2544 52.9667 46.1695 175.0556 16 E 5.0592 8.6436 120.3833 54.9190 31.3076 175.7249 17 V 4.6035 8.8123 117.2978 59.8579 36.6057 174.3559 18 E 4.7423 8.9154 120.2054 53.9455 32.2562 176.2069 19 P 4.3985 0.0000 0.0000 65.4774 31.5799 178.2452 20 S 4.3429 7.8838 110.4281 59.3053 63.8285 174.2550 21 D 4.5129 8.2656 123.1605 54.3721 41.3980 176.0289 22 T 4.7485 8.1245 112.6799 61.1545 71.4855 175.9931 23 I 3.7066 8.5328 123.3901 64.4930 37.0871 178.3516 24 E 3.9276 8.3853 120.3071 59.3085 29.3668 178.5099 25 N 4.2634 7.9443 116.5257 56.5803 39.0705 176.9410 26 V 3.5493 7.6994 119.6104 66.1117 31.5917 178.1226 27 K 4.2026 8.4546 119.2134 58.8909 31.7681 179.2186 28 A 4.0006 7.9378 121.0503 55.0507 18.2666 179.8516 29 K 3.9341 8.2701 117.1613 59.6271 31.9984 179.7134 30 I 3.7411 7.9022 120.2251 64.1234 36.9127 178.2252 31 Q 4.1669 8.1805 121.8672 58.7687 28.7261 177.6014 32 D 4.3256 8.1605 118.2652 57.1251 41.2652 177.8359 33 K 4.3231 8.0671 117.1507 57.7404 33.3848 176.9515 34 E 4.4767 8.2934 116.4919 55.1296 31.1791 176.8556 35 G 3.9151 8.4911 107.3187 45.3480 0.0000 173.6013 36 I 4.0004 7.3821 121.5710 59.6850 37.9864 173.7392 37 P 4.4141 0.0000 0.0000 62.1143 32.0331 175.6792 38 P 4.2446 0.0000 0.0000 65.6838 31.4405 178.0085 39 D 4.4619 8.0506 115.9046 56.2678 41.4977 176.3776 40 Q 4.6141 8.0892 116.3306 55.8741 29.3093 174.9512 41 Q 4.5484 7.8169 118.9556 55.1213 30.4211 174.8270 42 R 4.7745 9.0448 124.5370 54.5868 32.8931 173.9239 43 L 5.1759 8.4903 126.4851 53.2003 44.2946 175.4731 44 I 5.0801 8.9488 124.5110 59.4853 40.6547 174.4786 45 F 5.0340 8.9276 128.0100 57.0879 42.9741 174.2446 46 A 3.4723 8.8810 129.0347 53.3167 15.8766 176.8954 47 G 3.9649 8.1082 103.0829 46.9439 0.0000 173.6693 48 K 4.6192 8.0213 118.7250 54.0294 34.6160 175.0255 49 Q 4.7437 8.4612 123.9284 55.4624 29.8568 175.1880 50 L 4.0198 8.7481 127.4562 54.4511 42.6160 175.8733 51 E 4.5923 9.1190 124.1556 54.5740 31.4592 176.2753 52 D 4.4879 9.1375 126.4089 57.7179 41.0056 178.9164 53 G 3.7876 7.9905 104.4438 46.5528 0.0000 173.7744 54 R 4.3805 7.7772 119.9092 55.6436 31.3404 175.5159 55 T 5.0239 8.2733 109.4907 59.8943 71.1890 175.8415 56 L 4.1063 8.5135 122.5084 57.9948 41.3741 180.1296 57 S 4.1900 8.4223 114.4141 61.3658 62.5976 176.1452 58 D 4.2522 7.5692 121.6837 57.2008 40.6104 177.4808 59 Y 4.4977 7.6073 113.4203 56.7393 38.6915 174.7429 60 N 4.1170 8.2101 117.7384 54.5221 37.8653 174.5586 61 I 3.8001 7.6955 117.7843 60.3551 37.8646 176.1351 62 Q 4.5766 8.2662 124.4758 53.2090 31.0395 175.0738 63 K 3.8484 8.3256 118.1675 58.7784 32.6428 176.4970 64 E 3.9538 9.1326 119.6619 57.4535 27.6604 174.9515 65 S 4.6623 7.7101 115.4763 58.9697 64.3899 173.1793 66 T 5.2483 8.6659 117.8633 62.0654 70.7151 173.7771 67 L 5.0036 9.0951 126.4671 53.6475 44.8774 174.9656 68 H 5.1926 9.2896 118.7472 54.1470 31.2877 173.5386 69 L 5.0447 8.7406 125.5803 53.5721 43.2565 175.4847 70 V 4.4600 8.8832 127.1931 61.1813 34.0102 174.2777 71 L 4.9360 8.4461 126.7401 53.5915 43.2368 176.3020 72 R 4.4590 9.1146 124.1237 54.5600 31.4783 174.8587 73 L 4.1859 8.3792 125.7706 54.0254 42.6887 177.7015 74 R 4.2002 8.2058 122.5896 57.1044 28.9947 174.2556 75 G 4.0211 8.6740 112.6507 43.9110 0.0000 172.2816 76 G 3.7566 8.5699 112.7908 46.5735 0.0000 172.5484 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 4.44 0.00 2.07 2.22 0.00 0.00 0.00 0.00 0.00 -0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.47 2.70 0.00 2 Q 8.29 4.64 0.00 2.09 1.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.30 6.74 0.00 0.00 0.00 0.00 0.00 1.64 1.99 0.00 3 I 9.00 4.72 1.76 0.00 0.00 0.77 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 0.60 0.79 0.00 0.00 4 F 9.03 5.30 0.00 3.06 2.95 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 5 V 9.02 4.76 2.10 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 0.95 0.00 0.00 0.92 0.00 0.00 6 K 9.03 4.75 0.00 1.85 1.60 0.00 1.66 0.00 0.00 1.74 0.00 0.00 2.93 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.40 1.38 7.81 7 T 8.68 5.05 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 1.28 0.00 0.00 8 L 8.63 4.22 0.00 1.67 1.77 0.93 0.84 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 9 T 7.70 4.34 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 10 G 7.87 3.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 K 7.71 4.53 0.00 1.86 1.68 0.00 1.67 0.00 0.00 1.83 0.00 0.00 2.87 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.46 1.47 7.81 12 T 8.49 5.05 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 1.40 0.00 0.00 13 I 9.22 4.65 1.89 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 1.29 1.40 0.99 0.00 0.00 14 T 8.47 4.94 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 1.42 0.00 0.00 15 L 8.45 4.87 0.00 1.53 1.45 0.89 0.54 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 16 E 8.64 5.06 0.00 1.77 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 2.24 0.00 17 V 8.81 4.60 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 0.62 0.00 0.00 0.91 0.00 0.00 18 E 8.92 4.74 0.00 1.84 1.78 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 2.18 2.37 0.00 19 P 0.00 4.40 0.00 2.16 2.09 0.00 3.57 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 7.88 4.34 0.00 3.97 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 21 D 8.27 4.51 0.00 2.82 2.61 0.00 0.00 0.00 0.00 0.00 0.00 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 8.12 4.75 4.43 0.00 0.00 0.00 0.00 0.00 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 8.53 3.71 2.06 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 1.77 1.18 0.97 0.00 0.00 24 E 8.39 3.93 0.00 2.23 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 2.31 2.33 0.00 25 N 7.94 4.26 0.00 2.88 2.95 0.00 0.00 6.85 7.95 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 26 V 7.70 3.55 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 0.94 0.00 0.00 0.96 0.00 0.00 27 K 8.45 4.20 0.00 2.00 1.84 0.00 1.84 0.00 0.00 1.75 0.00 0.00 3.03 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.62 1.49 7.81 28 A 7.94 4.00 1.37 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 0.00 0.00 0.00 29 K 8.27 3.93 0.00 1.94 1.85 0.00 1.64 0.00 0.00 1.61 0.00 0.00 2.92 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.44 1.68 7.81 30 I 7.90 3.74 2.11 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 8.18 4.17 0.00 2.20 2.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.16 6.75 0.00 0.00 0.00 0.00 0.00 2.35 2.22 0.00 32 D 8.16 4.33 0.00 2.80 2.69 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 0.00 0.00 0.00 0.00 33 K 8.07 4.32 0.00 1.94 1.91 0.00 1.59 0.00 0.00 1.70 0.00 0.00 3.03 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.47 1.46 7.81 34 E 8.29 4.48 0.00 2.02 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 2.22 2.36 0.00 35 G 8.49 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 36 I 7.38 4.00 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 1.00 0.91 0.00 0.00 37 P 0.00 4.41 0.00 2.17 1.98 0.00 3.61 0.00 0.00 3.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.25 2.12 0.00 38 P 0.00 4.24 0.00 2.17 2.10 0.00 3.60 0.00 0.00 3.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.11 2.08 0.00 39 D 8.05 4.46 0.00 2.64 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 8.09 4.61 0.00 2.28 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.93 6.74 0.00 0.00 0.00 0.00 0.00 2.32 2.28 0.00 41 Q 7.82 4.55 0.00 2.13 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.27 6.74 0.00 0.00 0.00 0.00 0.00 2.36 2.52 0.00 42 R 9.04 4.77 0.00 1.84 1.96 0.00 3.07 0.00 0.00 3.17 7.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 1.57 0.00 43 L 8.49 5.18 0.00 1.59 1.52 0.89 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 44 I 8.95 5.08 1.92 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 1.13 0.94 0.95 0.00 0.00 45 F 8.93 5.03 0.00 3.00 2.71 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 46 A 8.88 3.47 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 G 8.11 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 48 K 8.02 4.62 0.00 1.93 1.79 0.00 1.99 0.00 0.00 1.75 0.00 0.00 3.09 0.00 0.00 3.12 0.00 0.00 0.00 0.00 1.43 1.57 7.81 49 Q 8.46 4.74 0.00 2.07 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.67 6.95 0.00 0.00 0.00 0.00 0.00 2.32 2.38 0.00 50 L 8.75 4.02 0.00 1.40 1.29 0.68 -0.10 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 51 E 9.12 4.59 0.00 2.16 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 2.28 2.32 0.00 52 D 9.14 4.49 0.00 2.80 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 53 G 7.99 3.79 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 0.00 0.00 0.00 54 R 7.78 4.38 0.00 2.03 1.92 0.00 3.15 0.00 0.00 3.37 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.66 0.00 55 T 8.27 5.02 4.50 0.00 0.00 0.00 0.00 0.00 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 8.51 4.11 0.00 1.86 1.70 0.91 0.50 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.84 0.00 0.00 0.00 0.00 0.00 0.00 57 S 8.42 4.19 0.00 4.03 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 58 D 7.57 4.25 0.00 2.51 2.36 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 59 Y 7.61 4.50 0.00 3.02 3.03 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 60 N 8.21 4.12 0.00 2.89 2.99 0.00 0.00 7.10 8.61 0.00 0.00 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 7.70 3.80 1.66 0.00 0.00 0.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.30 0.29 0.55 0.00 0.00 62 Q 8.27 4.58 0.00 2.15 2.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.80 7.03 0.00 0.00 0.00 0.00 0.00 2.38 2.36 0.00 63 K 8.33 3.85 0.00 1.85 1.82 0.00 1.71 0.00 0.00 1.71 0.00 0.00 3.03 0.00 0.00 3.06 0.00 0.00 0.00 0.00 1.42 1.50 7.81 64 E 9.13 3.95 0.00 2.22 2.36 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 2.49 2.33 0.00 65 S 7.71 4.66 0.00 3.69 3.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 T 8.67 5.25 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 1.20 0.00 0.00 67 L 9.10 5.00 0.00 1.57 1.59 0.84 0.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 0.00 0.00 0.00 0.00 0.00 0.00 68 H 9.29 5.19 0.00 3.04 3.21 0.00 5.58 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 8.74 5.04 0.00 1.62 1.58 0.99 1.22 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 8.88 4.46 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 1.00 0.00 0.00 0.94 0.00 0.00 71 L 8.45 4.94 0.00 1.55 1.57 0.97 0.84 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 72 R 9.11 4.46 0.00 1.80 1.80 0.00 3.09 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 1.51 1.57 0.00 73 L 8.38 4.19 0.00 1.66 1.58 0.92 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 0.00 0.00 0.00 0.00 0.00 0.00 74 R 8.21 4.20 0.00 1.76 1.87 0.00 3.22 0.00 0.00 3.23 7.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.61 0.00 75 G 8.67 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 76 G 8.57 3.76 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 0.00 0.00 0.00 0.00 0.00 0.00