NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 19 K 3.9855 8.3101 120.1330 55.7982 33.7363 171.3545 20 A 3.3555 8.2217 129.8916 51.1803 16.4618 176.9629 21 K 4.4431 8.6219 123.2364 56.6529 33.9167 177.3558 22 V 3.2199 7.9103 123.3958 67.0533 31.9461 177.5689 23 K 4.0203 8.5717 120.7656 59.7124 32.0100 178.1844 24 A 3.9443 8.4169 120.3346 55.4733 18.2991 178.7248 25 T 3.9679 7.5939 113.1055 66.5493 68.5252 174.3330 26 L 4.6003 7.2397 118.2269 53.2882 44.4416 176.9172 27 G 4.0702 8.1835 110.3453 45.2780 0.0000 174.6324 28 E 4.0124 8.8074 127.1145 55.9505 29.2286 176.2911 29 F 4.9424 7.7518 120.3077 55.0234 41.2249 174.5502 30 D 4.6362 8.5829 122.3152 52.8097 39.9080 176.8147 31 L 4.5577 8.3524 125.4473 55.9736 40.0608 178.1494 32 R 4.2385 8.2986 121.9964 57.9494 31.1746 175.5007 33 D 4.2746 7.4049 117.0230 53.9503 40.3078 174.7879 34 Y 4.5730 8.0021 124.4926 57.3437 37.8793 176.6299 35 R 4.4447 8.2876 120.8844 57.4894 33.1288 176.6093 36 N 4.5723 8.4472 116.6139 58.4958 35.4112 178.9105 37 V 2.9757 6.3400 110.9191 63.1371 32.5891 176.9418 38 E 4.1789 7.9678 118.6215 60.7015 29.9284 179.0537 39 V 3.2390 8.5805 116.7285 66.4964 31.2131 177.4521 40 L 3.9917 7.8192 117.0421 58.0964 41.8733 179.3907 41 K 4.1564 9.5583 119.0889 58.9783 31.7779 177.5815 42 R 4.2505 8.1906 117.0864 56.8893 30.2704 176.1060 43 F 4.5384 8.7672 115.7837 57.6564 39.9163 174.6020 44 L 4.9549 7.4431 122.4220 52.5355 42.9291 176.7488 45 S 4.3433 9.0154 119.2626 57.9224 63.3448 175.0933 46 E 4.2154 8.6312 118.1661 58.6525 29.4668 177.7767 47 T 4.5553 7.2827 115.7528 62.7567 69.3060 175.8235 48 G 4.2515 8.6395 109.6312 45.4097 0.0000 174.7140 49 K 3.9648 8.1924 118.6720 56.8592 32.9102 176.8081 50 I 4.0486 8.5326 124.7403 61.9872 38.1055 174.8628 51 L 4.7483 8.1014 123.6694 52.4490 43.1851 175.2587 52 P 4.4230 0.0000 0.0000 62.6541 31.8190 177.1338 53 R 4.4436 8.4262 117.1978 58.6991 29.5527 177.4020 54 R 3.8014 7.5259 114.0895 60.2219 30.5332 177.6187 55 R 4.0451 8.0849 116.0939 59.9487 31.0913 179.0330 56 T 3.9104 8.0597 107.6512 63.9876 68.5305 176.7003 57 G 4.0670 8.8848 108.7476 45.3857 0.0000 173.7730 58 L 4.2418 7.4200 118.5524 54.5782 42.4016 177.5808 59 S 4.4200 9.0512 114.9122 58.4256 64.6422 173.6181 60 A 4.0325 8.5930 123.3400 54.2788 17.6955 179.1341 61 K 3.7339 7.9164 117.9483 59.5833 32.7189 178.3660 62 E 4.0800 8.2679 117.9198 59.7057 29.3319 178.8090 63 Q 3.9436 8.0703 119.0014 59.6462 28.9320 178.9124 64 R 4.0335 7.6979 116.1465 58.2493 30.2315 178.0937 65 I 4.1580 7.6132 119.4025 63.0405 37.5459 176.6010 66 L 4.2792 8.6394 123.8315 55.8673 41.7883 178.9968 67 A 3.8577 7.3528 119.4373 54.8764 19.1627 179.2573 68 K 3.8229 8.1674 116.5756 60.0873 30.7224 179.5025 69 T 3.9556 7.6113 109.6137 64.8446 68.3342 176.2212 70 I 4.0678 7.8792 122.9259 63.9622 37.1077 178.3289 71 K 3.9814 8.2666 119.4153 59.1493 31.4907 179.1538 72 R 4.0000 8.2709 117.2430 57.5585 29.8936 177.8340 73 A 4.3219 7.1227 118.9939 53.8232 20.1641 178.9358 74 R 3.9435 7.7181 116.1857 57.8495 29.9660 178.3675 75 I 4.2645 7.0588 118.7811 62.8581 38.0300 176.7857 76 L 4.2939 7.1193 118.0256 55.1982 42.1504 177.4763 77 G 3.9635 8.1127 106.4062 46.2184 0.0000 174.2455 78 L 4.3785 7.5731 117.7229 55.0825 42.1261 176.4371 79 L 4.6772 7.1618 118.5430 52.2080 45.7242 173.6096 80 P 4.4857 0.0000 0.0000 62.8758 32.2595 176.3265 81 F 4.4625 8.6748 119.2262 59.8582 39.7016 176.5164 82 T 4.6328 7.6480 111.4917 63.0191 71.8587 173.5775 83 E 4.4801 9.5274 123.9159 55.3589 31.8354 174.2983 84 K 3.9663 8.8414 124.1414 56.7592 32.5687 176.8610 85 L 4.0465 8.6190 125.9462 55.0748 42.7189 175.9629 86 V 3.8903 8.2181 121.7521 62.2981 32.0610 174.4038 87 R 3.5069 8.8060 122.4736 56.7994 29.0396 175.9055 88 K 4.0800 8.3386 121.6097 56.6406 32.1673 175.1994 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 3.99 0.00 1.74 1.89 0.00 1.67 0.00 0.00 1.70 0.00 0.00 3.04 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.34 1.50 7.81 20 A 8.22 3.36 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 21 K 8.62 4.44 0.00 1.83 1.85 0.00 1.71 0.00 0.00 1.86 0.00 0.00 2.89 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.47 1.41 7.81 22 V 7.91 3.22 1.74 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 -0.14 0.00 0.00 0.73 0.00 0.00 23 K 8.57 4.02 0.00 2.16 1.89 0.00 1.75 0.00 0.00 1.89 0.00 0.00 3.10 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.57 1.59 7.81 24 A 8.42 3.94 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 7.59 3.97 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 7.24 4.60 0.00 1.70 1.80 0.77 0.88 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 27 G 8.18 4.07 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 0.00 0.00 0.00 0.00 0.00 0.00 28 E 8.81 4.01 0.00 1.93 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 2.29 2.24 0.00 29 F 7.75 4.94 0.00 3.06 2.98 0.00 0.00 0.00 0.00 0.00 0.00 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 8.58 4.64 0.00 2.79 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 31 L 8.35 4.56 0.00 1.87 2.11 0.95 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 0.00 0.00 0.00 0.00 0.00 0.00 32 R 8.30 4.24 0.00 1.78 2.32 0.00 3.34 0.00 0.00 3.17 7.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.64 0.00 33 D 7.40 4.27 0.00 2.85 2.73 0.00 0.00 0.00 0.00 0.00 0.00 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 8.00 4.57 0.00 3.09 3.01 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 35 R 8.29 4.44 0.00 1.62 1.84 0.00 3.11 0.00 0.00 3.24 7.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 0.66 0.00 36 N 8.45 4.57 0.00 2.81 2.97 0.00 0.00 6.35 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 6.34 2.98 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 0.98 0.00 0.00 0.91 0.00 0.00 38 E 7.97 4.18 0.00 1.89 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 2.31 2.38 0.00 39 V 8.58 3.24 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 0.35 0.00 0.00 0.85 0.00 0.00 40 L 7.82 3.99 0.00 1.83 1.66 0.91 0.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 0.00 0.00 0.00 0.00 0.00 0.00 41 K 9.56 4.16 0.00 1.93 1.93 0.00 1.51 0.00 0.00 1.57 0.00 0.00 3.01 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.43 1.49 7.81 42 R 8.19 4.25 0.00 1.73 1.57 0.00 3.11 0.00 0.00 3.11 7.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.36 1.52 0.00 43 F 8.77 4.54 0.00 3.24 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 44 L 7.44 4.95 0.00 1.59 1.75 0.91 0.97 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 45 S 9.02 4.34 0.00 3.95 4.11 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 46 E 8.63 4.22 0.00 2.10 2.12 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 2.28 2.28 0.00 47 T 7.28 4.56 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 1.23 0.00 0.00 48 G 8.64 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 0.00 0.00 0.00 0.00 49 K 8.19 3.96 0.00 1.75 1.81 0.00 1.73 0.00 0.00 1.84 0.00 0.00 2.95 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.58 1.53 7.81 50 I 8.53 4.05 1.91 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 1.38 0.76 0.96 0.00 0.00 51 L 8.10 4.75 0.00 1.68 1.64 0.88 1.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 0.00 0.00 0.00 0.00 0.00 0.00 52 P 0.00 4.42 0.00 2.23 2.24 0.00 3.72 0.00 0.00 3.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.10 1.99 0.00 53 R 8.43 4.44 0.00 1.90 1.99 0.00 3.45 0.00 0.00 3.32 7.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 1.65 0.00 54 R 7.53 3.80 0.00 1.85 1.90 0.00 3.29 0.00 0.00 3.23 7.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.71 0.00 55 R 8.08 4.05 0.00 1.84 1.97 0.00 3.30 0.00 0.00 3.38 7.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 1.59 0.00 56 T 8.06 3.91 4.53 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 0.00 0.00 0.00 1.48 0.00 0.00 57 G 8.88 4.07 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 0.00 0.00 0.00 0.00 0.00 0.00 58 L 7.42 4.24 0.00 1.84 1.78 1.38 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 59 S 9.05 4.42 0.00 3.87 3.87 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 60 A 8.59 4.03 1.30 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 0.00 0.00 0.00 0.00 0.00 0.00 61 K 7.92 3.73 0.00 1.75 1.88 0.00 1.81 0.00 0.00 1.70 0.00 0.00 3.01 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.43 1.56 7.81 62 E 8.27 4.08 0.00 2.28 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 2.38 2.38 0.00 63 Q 8.07 3.94 0.00 2.39 2.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.42 6.82 0.00 0.00 0.00 0.00 0.00 2.39 2.49 0.00 64 R 7.70 4.03 0.00 1.84 1.98 0.00 3.21 0.00 0.00 3.23 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.83 0.00 65 I 7.61 4.16 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 1.40 1.04 0.91 0.00 0.00 66 L 8.64 4.28 0.00 1.63 1.75 0.41 0.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 0.00 0.00 0.00 0.00 0.00 0.00 67 A 7.35 3.86 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 8.17 3.82 0.00 1.85 1.88 0.00 1.57 0.00 0.00 2.12 0.00 0.00 3.18 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.53 1.57 7.81 69 T 7.61 3.96 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 70 I 7.88 4.07 1.97 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 1.55 0.77 0.87 0.00 0.00 71 K 8.27 3.98 0.00 1.92 1.88 0.00 1.67 0.00 0.00 1.68 0.00 0.00 2.95 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.50 1.62 7.81 72 R 8.27 4.00 0.00 2.09 1.78 0.00 3.01 0.00 0.00 2.75 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 1.56 0.00 73 A 7.12 4.32 1.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 7.72 3.94 0.00 1.24 0.66 0.00 3.02 0.00 0.00 2.95 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 1.58 0.00 75 I 7.06 4.26 1.92 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 1.54 0.74 0.92 0.00 0.00 76 L 7.12 4.29 0.00 1.67 1.71 0.93 1.13 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 77 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 78 L 7.57 4.38 0.00 1.65 1.71 1.01 0.91 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 79 L 7.16 4.68 0.00 1.59 1.35 0.88 0.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 0.00 0.00 0.00 0.00 0.00 0.00 80 P 0.00 4.49 0.00 2.26 2.04 0.00 3.69 0.00 0.00 3.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.96 1.97 0.00 81 F 8.67 4.46 0.00 3.11 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 82 T 7.65 4.63 4.30 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 0.00 0.00 0.00 1.30 0.00 0.00 83 E 9.53 4.48 0.00 1.96 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 2.23 2.29 0.00 84 K 8.84 3.97 0.00 1.67 1.84 0.00 1.78 0.00 0.00 1.64 0.00 0.00 2.68 0.00 0.00 3.09 0.00 0.00 0.00 0.00 1.47 1.43 7.81 85 L 8.62 4.05 0.00 1.59 1.59 0.92 0.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.37 0.00 0.00 0.00 0.00 0.00 0.00 86 V 8.22 3.89 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 0.89 0.00 0.00 0.93 0.00 0.00 87 R 8.81 3.51 0.00 2.06 1.97 0.00 3.25 0.00 0.00 3.15 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.54 0.00 88 K 8.34 4.08 0.00 1.68 1.64 0.00 1.81 0.00 0.00 1.75 0.00 0.00 3.06 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.32 1.43 7.81