NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 15 S 4.4287 8.3193 115.3019 58.0702 63.4964 172.6150 16 I 4.2516 8.5004 121.3628 58.8169 38.7247 173.5873 17 R 4.3598 8.6261 125.8076 54.4388 31.1458 177.1598 18 L 2.9897 7.8408 123.1912 52.3817 42.7797 174.4951 19 P 4.0302 0.0000 0.0000 62.1581 32.0743 177.4473 20 A 3.9020 8.5929 124.4162 55.7521 18.1850 179.7123 21 H 4.3624 7.7758 108.4267 57.4484 28.2829 175.7137 22 L 4.4908 7.6096 119.4561 54.6516 42.1730 177.6706 23 R 4.2966 7.8850 117.1069 56.8924 30.0700 176.6114 24 L 4.4113 7.4694 119.5651 54.0414 43.1064 176.4453 25 Q 3.9356 8.7589 122.7425 55.5467 29.3455 176.0493 26 P 2.0000 0.0000 0.0000 64.6921 31.3411 178.3090 27 I 3.4278 6.9960 116.6818 63.2631 37.9130 175.7059 28 Y 4.7038 7.4944 116.1180 57.5108 38.4417 175.7687 29 W 4.6871 7.6925 122.1364 56.5730 29.8706 176.3417 30 S 4.8031 9.0397 118.7901 57.3869 64.5405 175.2335 31 R 4.4721 8.4944 122.2863 59.3691 29.6044 177.9712 32 D 4.4467 8.0992 117.9028 57.2499 40.8355 178.2711 33 D 4.2451 8.0560 119.6355 57.4892 40.7220 179.2832 34 V 3.7786 7.8467 112.2789 64.1817 31.5345 178.5107 35 A 4.1156 7.8613 120.1041 55.3735 18.2145 179.7529 36 Q 4.0322 8.2671 116.6126 58.5854 28.6695 178.7139 37 W 4.4342 8.3394 129.6538 60.4881 30.7917 177.8460 38 L 3.5837 8.3845 119.3039 57.7964 40.6098 179.5653 39 K 3.9785 8.0741 119.5532 59.1203 32.0332 178.8681 40 W 4.2316 8.5381 117.0347 59.4326 28.2549 178.3335 41 A 3.1423 7.7896 122.0610 54.2862 17.4483 179.0598 42 E 3.7487 7.9557 117.8230 59.5750 29.6281 178.7557 43 N 4.2340 7.6438 116.1080 56.5791 38.8272 176.5430 44 E 3.5309 7.8515 120.0386 58.0155 29.5307 177.2285 45 F 4.6717 7.3557 114.3630 56.2448 39.9217 175.3196 46 S 3.6319 7.2802 115.1660 59.4917 60.5717 172.1889 47 L 4.4555 7.5621 118.5068 53.3085 43.0493 177.6560 48 R 4.0386 8.1528 118.9201 55.4201 30.5335 175.3569 49 P 4.6338 0.0000 0.0000 62.5530 31.7453 175.8377 50 I 4.3415 8.5760 124.5332 59.3361 38.4276 175.4155 51 D 4.5061 8.5283 125.0530 54.1633 41.7270 177.2727 52 S 4.2534 8.7151 121.4306 61.2952 63.0464 174.7988 53 N 4.9197 7.9220 116.0582 53.3939 38.3726 176.2876 54 T 3.9690 7.7963 118.2423 65.9423 68.8475 175.1237 55 F 4.7935 7.8402 118.3438 55.8151 39.3115 175.3906 56 E 4.4271 7.9960 124.3941 53.9416 28.2182 175.7385 57 M 4.4784 7.4564 117.7879 53.2102 34.0804 175.1336 58 N 5.3136 8.3244 118.6132 51.8347 40.5611 176.0477 59 G 4.2021 8.9424 108.3012 47.4734 0.0000 175.8928 60 K 3.8759 8.1319 119.1814 59.3141 32.3783 178.6821 61 A 4.1996 8.3764 120.9536 54.7293 18.1891 179.3867 62 L 4.0858 7.7492 118.3696 58.1851 42.2716 178.4922 63 L 4.2562 7.7333 116.0150 55.7560 41.6399 178.3894 64 L 4.3973 7.6090 119.8815 56.3283 42.6104 176.1723 65 L 4.6123 8.0547 118.9523 55.7292 39.3505 174.0803 66 T 4.4073 8.9294 120.9271 62.1740 70.9332 175.1280 67 K 3.2822 7.9052 121.9932 59.5113 31.9552 178.3060 68 E 3.9857 8.1132 118.4330 59.6604 29.3707 178.9708 69 D 4.4058 8.1565 118.2643 57.3540 40.9570 178.6179 70 F 4.2872 8.4679 117.9128 60.8139 38.4636 177.9300 71 R 4.1906 8.4475 117.7578 59.4513 29.6268 178.5689 72 Y 3.9876 8.1307 118.4704 60.8384 38.9239 177.9200 73 R 4.2048 8.1401 117.8914 57.4898 31.2388 176.6316 74 S 4.5420 8.5334 113.4238 55.1282 62.6962 171.9946 75 P 4.5551 0.0000 0.0000 64.3962 31.5411 177.5577 76 H 4.6280 8.0452 113.8753 57.4887 29.3010 175.9102 77 S 4.6728 8.1981 111.3380 56.8621 65.2078 175.7324 78 G 4.1344 8.9780 109.7723 48.2411 0.0000 175.4718 79 D 4.4065 8.1923 121.6002 55.9668 39.2945 178.0439 80 E 3.8092 8.1265 120.2100 58.9193 29.7318 178.5172 81 L 3.9092 8.1371 119.1608 57.9713 41.7174 178.9177 82 Y 3.0678 8.0544 119.3571 60.5814 38.6870 178.1119 83 E 3.9607 8.3043 119.4118 58.9620 29.4790 179.0874 84 L 3.9439 8.0606 120.7799 58.1003 42.1163 178.7753 85 L 3.9492 8.0727 120.2631 58.3474 42.0030 178.9850 86 Q 3.7671 7.7108 117.9461 59.1525 28.5324 178.5210 87 H 4.1823 8.3343 117.4034 58.6523 28.5022 177.9250 88 I 3.7854 7.7810 120.9210 64.4896 37.0704 178.1906 89 L 3.9914 7.8132 118.7588 57.5064 41.4257 179.2100 90 K 4.0402 7.7698 118.9427 59.3870 32.2348 177.1670 91 Q 4.2971 7.9184 121.7565 56.1894 28.7860 175.9204 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 15 S 8.32 4.43 0.00 3.89 3.89 0.00 0.00 0.00 0.00 0.00 0.00 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 I 8.50 4.25 2.24 0.00 0.00 1.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.22 1.15 0.00 0.00 17 R 8.63 4.36 0.00 1.85 1.91 0.00 3.37 0.00 0.00 3.27 7.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.56 0.00 18 L 7.84 2.99 0.00 0.59 1.08 1.17 0.77 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 19 P 0.00 4.03 0.00 1.64 1.68 0.00 2.71 0.00 0.00 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 1.72 0.00 20 A 8.59 3.90 1.24 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 0.00 0.00 21 H 7.78 4.36 0.00 3.18 3.42 0.00 5.68 0.00 0.00 0.00 0.00 7.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 L 7.61 4.49 0.00 1.58 1.45 0.69 -0.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.01 0.00 0.00 0.00 0.00 0.00 0.00 23 R 7.88 4.30 0.00 1.84 1.99 0.00 3.13 0.00 0.00 3.13 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.76 0.00 24 L 7.47 4.41 0.00 1.81 1.91 0.94 0.87 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 25 Q 8.76 3.94 0.00 2.15 1.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.96 6.56 0.00 0.00 0.00 0.00 0.00 2.39 2.45 0.00 26 P 0.00 2.00 0.00 1.42 0.62 0.00 3.16 0.00 0.00 3.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 0.92 0.00 27 I 7.00 3.43 1.46 0.00 0.00 0.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.11 0.52 -0.09 0.00 0.00 28 Y 7.49 4.70 0.00 3.02 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 29 W 7.69 4.69 0.00 3.42 2.96 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 30 S 9.04 4.80 0.00 4.12 4.08 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 31 R 8.49 4.47 0.00 2.00 2.04 0.00 3.33 0.00 0.00 3.46 7.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 1.72 0.00 32 D 8.10 4.45 0.00 2.82 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 33 D 8.06 4.25 0.00 2.97 2.24 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 34 V 7.85 3.78 2.35 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 1.17 0.00 0.00 1.21 0.00 0.00 35 A 7.86 4.12 1.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 Q 8.27 4.03 0.00 2.38 2.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.17 6.76 0.00 0.00 0.00 0.00 0.00 2.33 2.43 0.00 37 W 8.34 4.43 0.00 2.98 3.36 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 38 L 8.38 3.58 0.00 2.09 1.72 0.71 1.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.82 0.00 0.00 0.00 0.00 0.00 0.00 39 K 8.07 3.98 0.00 2.00 2.00 0.00 1.65 0.00 0.00 1.73 0.00 0.00 3.03 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.47 1.47 7.81 40 W 8.54 4.23 0.00 3.64 3.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 A 7.79 3.14 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 E 7.96 3.75 0.00 2.07 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 0.00 2.26 2.28 0.00 43 N 7.64 4.23 0.00 2.86 2.73 0.00 0.00 6.92 7.53 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 44 E 7.85 3.53 0.00 1.16 1.12 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 1.47 1.47 0.00 45 F 7.36 4.67 0.00 3.04 2.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 S 7.28 3.63 0.00 4.11 3.89 0.00 0.00 0.00 0.00 0.00 0.00 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 L 7.56 4.46 0.00 1.62 1.58 0.83 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 0.00 0.00 0.00 0.00 0.00 0.00 48 R 8.15 4.04 0.00 1.77 1.80 0.00 3.32 0.00 0.00 3.12 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.34 0.00 49 P 0.00 4.63 0.00 2.03 2.01 0.00 3.68 0.00 0.00 2.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 2.06 0.00 50 I 8.58 4.34 1.89 0.00 0.00 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.17 0.77 1.02 0.00 0.00 51 D 8.53 4.51 0.00 2.76 2.54 0.00 0.00 0.00 0.00 0.00 0.00 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 S 8.72 4.25 0.00 3.93 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 53 N 7.92 4.92 0.00 2.84 2.99 0.00 0.00 7.03 8.85 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 54 T 7.80 3.97 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 1.03 0.00 0.00 55 F 7.84 4.79 0.00 3.06 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 56 E 8.00 4.43 0.00 1.99 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 2.35 2.44 0.00 57 M 7.46 4.48 0.00 2.21 2.18 0.00 0.00 0.00 0.00 0.00 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.63 2.65 0.00 58 N 8.32 5.31 0.00 3.32 3.09 0.00 0.00 5.82 6.93 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 59 G 8.94 4.20 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 0.00 60 K 8.13 3.88 0.00 1.92 1.88 0.00 1.73 0.00 0.00 1.69 0.00 0.00 3.06 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.36 1.64 7.81 61 A 8.38 4.20 1.42 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 0.00 0.00 0.00 62 L 7.75 4.09 0.00 1.93 1.89 0.76 1.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 0.00 0.00 0.00 0.00 0.00 0.00 63 L 7.73 4.26 0.00 1.60 1.62 0.68 0.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 0.00 0.00 0.00 0.00 0.00 0.00 64 L 7.61 4.40 0.00 1.86 1.76 0.93 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 0.00 0.00 0.00 0.00 0.00 0.00 65 L 8.05 4.61 0.00 2.09 2.42 0.97 0.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.53 0.00 0.00 0.00 0.00 0.00 0.00 66 T 8.93 4.41 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 1.17 0.00 0.00 67 K 7.91 3.28 0.00 0.79 1.43 0.00 1.42 0.00 0.00 1.66 0.00 0.00 2.89 0.00 0.00 3.06 0.00 0.00 0.00 0.00 1.30 1.03 7.81 68 E 8.11 3.99 0.00 2.05 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 0.00 2.40 2.38 0.00 69 D 8.16 4.41 0.00 3.02 2.76 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 70 F 8.47 4.29 0.00 3.33 3.41 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 0.00 0.00 0.00 0.00 71 R 8.45 4.19 0.00 2.12 2.04 0.00 3.15 0.00 0.00 3.11 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 1.88 0.00 72 Y 8.13 3.99 0.00 3.05 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 73 R 8.14 4.20 0.00 1.40 1.37 0.00 3.01 0.00 0.00 2.69 7.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.80 0.00 74 S 8.53 4.54 0.00 3.92 4.03 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 75 P 0.00 4.56 0.00 1.84 1.98 0.00 3.68 0.00 0.00 3.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.87 1.91 0.00 76 H 8.05 4.63 0.00 3.13 3.34 0.00 5.84 0.00 0.00 0.00 0.00 7.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 S 8.20 4.67 0.00 3.89 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 78 G 8.98 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 0.00 0.00 0.00 79 D 8.19 4.41 0.00 2.97 2.96 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 80 E 8.13 3.81 0.00 1.99 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 0.00 2.15 2.19 0.00 81 L 8.14 3.91 0.00 2.31 2.14 0.56 1.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 0.00 0.00 0.00 0.00 0.00 0.00 82 Y 8.05 3.07 0.00 2.15 2.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 E 8.30 3.96 0.00 2.13 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 2.61 2.49 0.00 84 L 8.06 3.94 0.00 1.91 2.11 0.96 0.81 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 85 L 8.07 3.95 0.00 1.93 1.58 0.35 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.15 0.00 0.00 0.00 0.00 0.00 0.00 86 Q 7.71 3.77 0.00 2.10 1.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.36 6.59 0.00 0.00 0.00 0.00 0.00 1.92 2.24 0.00 87 H 8.33 4.18 0.00 3.38 3.41 0.00 5.62 0.00 0.00 0.00 0.00 6.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 I 7.78 3.79 2.03 0.00 0.00 1.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 0.86 0.93 0.00 0.00 89 L 7.81 3.99 0.00 1.63 1.60 0.71 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 0.00 0.00 0.00 0.00 0.00 0.00 90 K 7.77 4.04 0.00 1.94 1.85 0.00 1.78 0.00 0.00 1.67 0.00 0.00 2.98 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.38 1.53 7.81 91 Q 7.92 4.30 0.00 2.26 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.76 6.32 0.00 0.00 0.00 0.00 0.00 2.43 2.60 0.00