NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 19 M 4.3538 8.3044 120.3302 55.8336 32.7307 174.0175 20 K 3.8956 8.8986 123.6024 55.5549 30.7786 174.7867 21 L 4.2275 8.6362 127.2676 54.6388 43.0261 177.2242 22 A 4.9761 9.3918 118.6028 51.8894 19.1930 178.2862 23 S 4.7145 7.8239 116.0902 58.7893 65.0357 174.9246 24 F 4.0505 8.4671 124.5801 61.7892 38.7863 176.9255 25 L 4.2020 8.2406 120.1600 58.1047 41.5683 179.5748 26 K 3.7381 8.1764 123.1764 60.0586 31.3925 180.6955 27 D 4.5239 8.2210 118.9514 57.3376 40.8305 178.5117 28 F 4.2443 7.8379 120.8987 61.4935 39.3382 176.2401 29 D 4.1445 8.7848 118.2461 57.5842 40.8312 178.7199 30 R 3.7636 7.5627 118.6925 59.5786 30.1251 177.5114 31 E 3.7780 8.1515 118.9690 59.5059 29.4452 178.6331 32 V 3.3132 7.9202 117.9658 66.2381 31.5696 177.9790 33 E 3.8192 8.1609 118.8118 59.1125 29.4815 178.6662 34 I 3.6350 8.0880 120.2591 64.5307 37.2325 178.3018 35 R 3.8535 8.2805 119.7041 59.5671 29.7752 178.1004 36 I 3.6525 8.0924 122.1329 65.0424 37.1344 178.6822 37 K 3.8476 7.9116 123.5786 60.3214 31.4112 180.7546 38 Q 4.1676 8.0221 120.7610 58.9746 28.8102 178.5042 39 I 3.6768 7.8281 120.7939 64.5005 37.3138 177.9393 40 E 3.9096 8.5256 119.9714 59.7211 29.1940 180.0791 41 S 4.0640 8.2769 113.9723 61.5543 63.2735 175.8153 42 D 4.6378 7.7582 122.9390 57.2973 40.7528 179.2496 43 R 3.9035 8.2732 118.7884 59.6378 30.2262 178.6388 44 Q 4.0143 8.4775 118.1784 58.8324 28.6517 178.3189 45 N 4.2777 9.0037 118.6880 56.2497 38.6926 176.7229 46 L 3.9214 7.8649 121.5212 58.5221 42.1039 178.8746 47 L 3.9600 7.7606 118.1777 58.0090 41.5335 179.6272 48 K 3.9854 7.8623 118.7305 59.5625 32.0067 178.7191 49 E 3.9857 8.3537 119.0830 58.9877 29.3596 179.3671 50 V 3.6986 7.7982 118.3790 66.4287 31.6493 177.3007 51 D 4.3883 8.2747 118.3768 58.3210 40.6501 178.4726 52 N 3.9571 8.6858 115.0412 57.2269 38.6543 176.5054 53 L 3.8003 8.8532 120.9907 58.9662 42.2316 178.8429 54 Y 4.0279 8.2758 115.1542 61.6722 38.1778 179.1604 55 N 4.5360 8.4075 116.8228 56.0966 38.5109 177.4731 56 I 3.6505 7.9761 121.5167 64.4881 37.0353 178.0838 57 E 3.9435 8.0162 118.0088 59.6314 29.4277 179.2162 58 I 3.8308 8.1356 118.7413 64.3922 37.5959 177.9789 59 L 4.0990 7.9610 121.0705 58.0967 41.7994 178.8950 60 R 4.0085 8.1846 116.9731 57.4119 30.4535 176.7772 61 L 4.3466 7.0884 118.7955 53.1873 42.7162 175.0683 62 P 4.4538 0.0000 0.0000 61.8467 32.0403 177.0762 63 K 3.7559 8.9781 122.6278 60.1128 31.6583 178.6905 64 A 4.0117 8.0338 118.9138 54.7868 18.5063 178.7387 65 L 4.3564 8.0997 117.3440 57.0845 42.2457 179.3478 66 R 3.9059 7.9433 114.1479 59.0572 29.2453 177.8886 67 E 4.2084 7.6772 117.4720 57.1832 30.1538 176.7279 68 M 4.1537 7.2638 118.4154 55.0262 33.1441 175.8679 69 N 4.5445 8.7104 123.0711 53.1670 40.3812 175.6048 70 W 4.2813 9.0701 126.0831 59.8783 28.5959 178.0046 71 L 3.6225 6.8838 119.7690 57.3366 40.8395 178.9387 72 D 4.3512 8.0128 116.5754 57.8238 40.7804 178.0326 73 Y 4.0315 8.1962 119.2124 59.9194 40.0993 176.9944 74 F 4.3524 7.5143 118.9568 56.4433 37.5083 177.4879 75 A 4.0458 7.5196 125.0366 53.4447 16.5526 178.0226 76 L 4.0343 7.2292 121.0337 54.0216 41.2888 175.9107 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 M 8.30 4.35 0.00 2.04 2.08 0.00 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.51 2.49 0.00 20 K 8.90 3.90 0.00 2.00 2.04 0.00 1.63 0.00 0.00 1.83 0.00 0.00 3.03 0.00 0.00 2.79 0.00 0.00 0.00 0.00 1.33 1.60 7.81 21 L 8.64 4.23 0.00 1.64 1.63 0.88 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.29 0.00 0.00 0.00 0.00 0.00 0.00 22 A 9.39 4.98 1.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 S 7.82 4.71 0.00 4.07 4.13 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 24 F 8.47 4.05 0.00 3.10 3.24 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 0.00 25 L 8.24 4.20 0.00 1.88 1.80 1.20 1.12 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 26 K 8.18 3.74 0.00 1.76 1.84 0.00 1.79 0.00 0.00 1.82 0.00 0.00 2.86 0.00 0.00 2.81 0.00 0.00 0.00 0.00 1.45 1.12 7.81 27 D 8.22 4.52 0.00 2.70 2.66 0.00 0.00 0.00 0.00 0.00 0.00 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 F 7.84 4.24 0.00 2.79 3.08 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 0.00 0.00 0.00 0.00 29 D 8.78 4.14 0.00 2.67 2.85 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 30 R 7.56 3.76 0.00 2.08 1.89 0.00 3.31 0.00 0.00 3.06 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.75 0.00 31 E 8.15 3.78 0.00 2.09 2.05 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 2.29 2.34 0.00 32 V 7.92 3.31 1.79 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 0.81 0.00 0.00 -0.20 0.00 0.00 33 E 8.16 3.82 0.00 2.21 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 2.26 2.29 0.00 34 I 8.09 3.63 2.02 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 1.38 0.53 0.89 0.00 0.00 35 R 8.28 3.85 0.00 1.96 1.87 0.00 3.11 0.00 0.00 3.15 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.66 0.00 36 I 8.09 3.65 1.96 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 1.58 0.75 0.88 0.00 0.00 37 K 7.91 3.85 0.00 1.79 1.86 0.00 1.82 0.00 0.00 1.57 0.00 0.00 2.85 0.00 0.00 2.83 0.00 0.00 0.00 0.00 1.39 1.36 7.81 38 Q 8.02 4.17 0.00 2.32 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.40 6.80 0.00 0.00 0.00 0.00 0.00 2.35 2.44 0.00 39 I 7.83 3.68 1.98 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 1.51 0.66 0.90 0.00 0.00 40 E 8.53 3.91 0.00 2.07 2.02 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 2.33 2.48 0.00 41 S 8.28 4.06 0.00 4.05 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 0.00 42 D 7.76 4.64 0.00 2.95 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 43 R 8.27 3.90 0.00 1.86 2.06 0.00 3.09 0.00 0.00 3.16 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.67 0.00 44 Q 8.48 4.01 0.00 2.22 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.37 6.57 0.00 0.00 0.00 0.00 0.00 2.68 2.54 0.00 45 N 9.00 4.28 0.00 2.87 2.87 0.00 0.00 6.62 6.62 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 46 L 7.86 3.92 0.00 1.92 1.88 0.93 0.46 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 47 L 7.76 3.96 0.00 1.92 1.72 0.95 0.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 0.00 0.00 0.00 0.00 0.00 0.00 48 K 7.86 3.99 0.00 1.96 1.98 0.00 1.63 0.00 0.00 1.65 0.00 0.00 2.96 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.44 1.49 7.81 49 E 8.35 3.99 0.00 2.17 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 2.34 2.46 0.00 50 V 7.80 3.70 2.30 0.00 0.00 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 1.05 0.00 0.00 51 D 8.27 4.39 0.00 2.93 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 52 N 8.69 3.96 0.00 2.94 2.82 0.00 0.00 6.76 7.32 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 53 L 8.85 3.80 0.00 1.79 1.79 0.84 0.75 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 54 Y 8.28 4.03 0.00 3.17 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 55 N 8.41 4.54 0.00 3.03 2.89 0.00 0.00 7.08 7.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 I 7.98 3.65 2.07 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 1.75 0.86 0.90 0.00 0.00 57 E 8.02 3.94 0.00 2.05 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 2.22 2.40 0.00 58 I 8.14 3.83 1.89 0.00 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 0.67 0.91 0.00 0.00 59 L 7.96 4.10 0.00 2.02 1.65 0.92 1.03 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 60 R 8.18 4.01 0.00 2.05 1.99 0.00 3.36 0.00 0.00 3.22 7.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.69 0.00 61 L 7.09 4.35 0.00 1.73 1.54 0.82 0.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 0.00 0.00 0.00 0.00 0.00 0.00 62 P 0.00 4.45 0.00 2.18 1.96 0.00 3.63 0.00 0.00 3.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.12 2.07 0.00 63 K 8.98 3.76 0.00 1.81 1.84 0.00 1.73 0.00 0.00 1.82 0.00 0.00 2.94 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.64 1.54 7.81 64 A 8.03 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 65 L 8.10 4.36 0.00 1.84 1.68 0.96 1.13 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 66 R 7.94 3.91 0.00 1.93 2.03 0.00 3.01 0.00 0.00 3.21 7.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.88 0.00 67 E 7.68 4.21 0.00 2.07 2.05 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 2.32 2.30 0.00 68 M 7.26 4.15 0.00 2.25 2.11 0.00 0.00 0.00 0.00 0.00 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.66 2.59 0.00 69 N 8.71 4.54 0.00 2.92 2.87 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 70 W 9.07 4.28 0.00 3.78 3.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 L 6.88 3.62 0.00 1.40 1.44 0.74 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.51 0.00 0.00 0.00 0.00 0.00 0.00 72 D 8.01 4.35 0.00 2.84 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 73 Y 8.20 4.03 0.00 2.80 2.87 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 74 F 7.51 4.35 0.00 3.06 2.99 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 0.00 0.00 0.00 75 A 7.52 4.05 1.10 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 0.00 0.00 0.00 0.00 0.00 0.00 76 L 7.23 4.03 0.00 1.70 1.86 0.91 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.96 0.00 0.00 0.00 0.00 0.00 0.00