NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.5465 8.2893 118.1971 55.5682 32.6337 173.4378 2 D 4.5842 8.5292 121.1433 50.7488 46.0306 175.3188 3 K 4.8793 7.8254 118.8377 57.9875 34.9871 179.5218 4 V 3.7232 7.7441 119.1969 63.4791 30.7803 178.1545 5 Q 3.9968 8.0626 119.2647 59.4956 28.9601 177.4175 6 Y 4.3197 8.1569 119.2530 58.9586 38.3945 177.3567 7 L 3.4019 6.5673 119.9434 57.7724 41.8288 179.3757 8 T 3.9560 7.5189 115.6789 66.4182 68.3115 176.6161 9 R 3.8780 7.5960 119.8431 59.4659 29.8398 178.0277 10 S 4.4396 7.9847 111.4475 59.5497 63.2508 175.8585 11 A 4.1154 7.9939 124.8724 54.2255 18.4038 178.4853 12 I 4.2512 7.4503 116.7610 62.7743 38.8171 178.2361 13 R 3.9588 7.7699 118.4146 59.3075 29.9985 178.4317 14 R 4.7611 7.2957 114.4749 56.0082 30.3025 176.9441 15 A 4.5848 7.7694 119.9042 53.4982 23.5435 178.6695 16 S 4.6090 8.9260 109.8577 58.9282 63.2565 174.7501 17 T 4.5605 7.4175 115.5176 62.8206 70.2239 174.2907 18 I 4.3053 7.8059 119.1393 60.8226 39.6462 175.5142 19 E 4.5057 7.5994 118.0072 57.0807 31.2375 176.0876 20 M 4.8929 7.4723 116.3411 52.5836 31.3729 174.4755 21 P 4.4611 0.0000 0.0000 66.5070 32.2829 177.9192 22 Q 4.1065 7.9558 117.2199 57.9598 28.9130 177.7890 23 Q 4.0190 7.9177 119.9255 58.8962 29.3545 177.3024 24 A 3.9477 8.2444 122.2320 55.3353 18.1278 179.4786 25 R 3.8260 7.3052 115.0495 59.7596 30.4637 178.5317 26 Q 4.4696 7.6296 117.9591 58.4756 28.7236 178.0320 27 N 4.2849 8.8369 118.5291 56.7008 38.9201 176.3931 28 L 4.0676 8.3735 121.9762 58.3503 41.8349 178.8491 29 Q 4.0482 8.1107 117.8730 59.1318 28.5826 178.6182 30 N 4.3784 8.5941 117.9249 56.1697 38.5879 177.0335 31 L 4.0679 8.2006 121.9900 57.7110 42.0163 178.9625 32 F 4.3521 8.2927 120.9519 61.4314 39.4128 177.1045 33 I 3.3805 7.8311 117.8098 63.7812 37.7066 177.1436 34 N 4.1792 8.2200 117.9362 56.6386 38.9081 176.5622 35 F 4.1987 8.0337 121.4722 61.5602 39.4876 176.5181 36 C 3.7281 8.0200 118.3115 62.1248 31.1698 175.2949 37 L 3.7009 7.8750 122.0021 58.2455 41.4970 178.9542 38 I 3.6645 7.8152 118.4000 63.4941 37.6269 177.4395 39 L 3.8761 7.8673 121.0417 57.2483 41.9997 177.9281 40 I 4.1132 7.9408 119.0476 62.8083 37.7333 177.7714 41 F 3.9780 8.7809 118.7877 59.4415 38.6659 177.6871 42 L 4.0955 7.5309 117.5565 58.2403 40.1800 178.5405 43 L 4.2098 7.4390 120.8545 57.3442 42.1900 178.5036 44 L 3.9063 7.6714 118.7789 57.6895 41.7649 179.2018 45 I 3.6756 7.7347 112.8335 63.9578 37.1782 177.4233 46 C 4.2125 7.8140 120.1233 61.7750 29.8159 175.3920 47 I 3.7096 7.8458 122.2686 64.2247 36.5827 178.2512 48 I 4.0910 7.6247 113.4572 63.7383 37.5562 178.2730 49 V 3.6041 7.2513 118.9130 65.6242 31.4871 176.4716 50 M 4.3859 8.0592 116.9726 55.8486 32.2096 176.4758 51 L 4.6097 7.3385 116.8044 55.0891 44.2702 176.5268 52 L 4.3552 8.2249 122.2953 54.8073 42.1968 176.1185 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 8.29 4.55 0.00 2.15 2.16 0.00 0.00 0.00 0.00 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.48 2.55 0.00 2 D 8.53 4.58 0.00 2.86 2.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 K 7.83 4.88 0.00 2.21 2.22 0.00 1.55 0.00 0.00 1.92 0.00 0.00 3.06 0.00 0.00 3.12 0.00 0.00 0.00 0.00 1.45 1.49 7.81 4 V 7.74 3.72 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 1.08 0.00 0.00 0.91 0.00 0.00 5 Q 8.06 4.00 0.00 2.36 2.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.35 6.92 0.00 0.00 0.00 0.00 0.00 2.63 2.60 0.00 6 Y 8.16 4.32 0.00 3.23 3.22 0.00 0.00 0.00 0.00 0.00 0.00 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 L 6.57 3.40 0.00 1.37 1.48 0.78 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.36 0.00 0.00 0.00 0.00 0.00 0.00 8 T 7.52 3.96 4.23 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 1.18 0.00 0.00 9 R 7.60 3.88 0.00 2.03 2.16 0.00 3.12 0.00 0.00 3.27 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.67 0.00 10 S 7.98 4.44 0.00 4.12 4.09 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 0.00 0.00 0.00 0.00 11 A 7.99 4.12 1.31 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 0.00 0.00 0.00 12 I 7.45 4.25 1.86 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 1.62 0.90 0.90 0.00 0.00 13 R 7.77 3.96 0.00 1.97 1.97 0.00 3.27 0.00 0.00 3.16 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 1.71 0.00 14 R 7.30 4.76 0.00 1.99 1.93 0.00 3.15 0.00 0.00 3.23 7.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.57 0.00 15 A 7.77 4.58 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 16 S 8.93 4.61 0.00 3.95 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 17 T 7.42 4.56 4.49 0.00 0.00 0.00 0.00 0.00 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 18 I 7.81 4.31 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 0.73 0.93 0.00 0.00 19 E 7.60 4.51 0.00 2.10 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 2.26 2.36 0.00 20 M 7.47 4.89 0.00 2.13 2.15 0.00 0.00 0.00 0.00 0.00 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.65 2.51 0.00 21 P 0.00 4.46 0.00 2.28 2.54 0.00 3.68 0.00 0.00 3.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.07 2.05 0.00 22 Q 7.96 4.11 0.00 2.11 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.10 6.95 0.00 0.00 0.00 0.00 0.00 2.42 2.40 0.00 23 Q 7.92 4.02 0.00 2.16 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.29 6.85 0.00 0.00 0.00 0.00 0.00 2.41 2.48 0.00 24 A 8.24 3.95 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 25 R 7.31 3.83 0.00 2.04 1.97 0.00 3.26 0.00 0.00 3.21 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.67 0.00 26 Q 7.63 4.47 0.00 2.49 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.19 6.56 0.00 0.00 0.00 0.00 0.00 2.57 2.34 0.00 27 N 8.84 4.28 0.00 2.84 2.96 0.00 0.00 6.87 7.33 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 28 L 8.37 4.07 0.00 1.85 1.86 0.93 0.78 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 29 Q 8.11 4.05 0.00 2.31 2.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.31 6.58 0.00 0.00 0.00 0.00 0.00 2.39 2.62 0.00 30 N 8.59 4.38 0.00 2.82 2.89 0.00 0.00 6.57 6.40 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 31 L 8.20 4.07 0.00 1.78 1.85 0.93 0.95 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 32 F 8.29 4.35 0.00 3.19 3.32 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 33 I 7.83 3.38 1.91 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 1.46 1.68 0.94 0.00 0.00 34 N 8.22 4.18 0.00 2.93 2.85 0.00 0.00 6.77 7.03 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 35 F 8.03 4.20 0.00 3.20 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 36 C 8.02 3.73 0.00 2.47 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 37 L 7.87 3.70 0.00 1.62 1.60 0.29 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.10 0.00 0.00 0.00 0.00 0.00 0.00 38 I 7.82 3.66 1.81 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 1.42 1.04 0.93 0.00 0.00 39 L 7.87 3.88 0.00 0.45 1.32 0.73 0.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 0.00 0.00 0.00 0.00 0.00 0.00 40 I 7.94 4.11 2.12 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 1.46 0.82 0.78 0.00 0.00 41 F 8.78 3.98 0.00 3.18 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 42 L 7.53 4.10 0.00 1.82 1.94 0.90 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.85 0.00 0.00 0.00 0.00 0.00 0.00 43 L 7.44 4.21 0.00 1.86 1.76 0.90 0.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 0.00 0.00 0.00 0.00 0.00 0.00 44 L 7.67 3.91 0.00 1.69 1.55 0.32 0.62 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 45 I 7.73 3.68 1.89 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 1.59 0.80 1.02 0.00 0.00 46 C 7.81 4.21 0.00 2.97 3.13 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 47 I 7.85 3.71 1.98 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 1.82 0.90 0.88 0.00 0.00 48 I 7.62 4.09 1.86 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 1.59 1.18 0.89 0.00 0.00 49 V 7.25 3.60 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 0.77 0.00 0.00 0.99 0.00 0.00 50 M 8.06 4.39 0.00 2.05 2.15 0.00 0.00 0.00 0.00 0.00 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.61 2.79 0.00 51 L 7.34 4.61 0.00 1.64 1.65 0.92 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.90 0.00 0.00 0.00 0.00 0.00 0.00 52 L 8.22 4.36 0.00 1.66 1.50 0.91 0.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.36 0.00 0.00 0.00 0.00 0.00 0.00