NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.3932 8.1633 120.3487 55.1893 33.8705 175.8071 2 L 4.4133 7.7339 116.2210 53.7021 41.3414 176.5912 3 T 4.2238 7.6207 108.5199 62.5849 69.8745 175.3499 4 R 3.7841 7.6816 122.9823 59.0884 30.1739 176.5538 5 F 3.4138 7.2646 115.0041 56.8637 39.0023 175.6665 6 L 4.5816 7.3638 121.6412 53.8815 42.5190 175.8632 7 G 4.0954 8.2774 111.6610 43.3890 0.0000 170.9978 8 P 4.2565 0.0000 0.0000 65.6712 31.1067 178.9883 9 R 3.7735 7.8296 116.7026 59.7457 30.0057 178.0607 10 Y 4.3025 7.5965 115.9357 61.0272 37.3723 178.3671 11 R 3.9994 8.2252 119.8528 59.3517 30.2932 178.5772 12 Q 4.0871 8.2743 118.2010 58.5201 28.4853 178.4137 13 L 4.0754 8.5880 120.2541 57.8394 41.5250 179.2205 14 A 4.1512 8.0755 119.3564 55.5058 18.7015 179.6444 15 R 4.0461 7.7838 115.4119 59.4964 29.9453 179.0653 16 N 4.2363 7.9503 114.7347 55.1941 38.6663 176.3999 17 W 4.5962 7.6596 118.3109 56.4370 29.5988 178.3237 18 V 3.6032 7.5633 119.8990 65.7441 31.0376 175.9113 19 P 4.2954 0.0000 0.0000 66.0357 31.0656 178.7669 20 T 3.7295 7.7771 113.5350 66.6692 68.3287 176.6254 21 A 4.0829 8.1962 121.5481 54.9154 18.7276 179.3239 22 Q 4.1012 8.7474 118.6889 59.5527 29.2650 178.4147 23 L 4.2051 8.3338 120.0718 57.4199 41.5351 179.5365 24 W 4.6398 8.8037 119.5921 59.6020 28.8811 178.7224 25 G 3.6664 8.2866 105.3941 47.3600 0.0000 175.8597 26 A 4.0409 8.0408 122.7193 54.9156 18.4630 179.5528 27 V 3.5786 7.8989 116.9486 66.2436 31.5965 178.4359 28 G 3.6161 8.2865 105.2239 47.9513 0.0000 175.1506 29 A 4.1013 8.2965 123.2836 54.8307 18.4908 179.5722 30 V 3.7154 8.1440 116.0200 66.2743 31.3603 178.6987 31 G 3.8377 8.4083 105.3491 47.6611 0.0000 175.5253 32 L 4.0124 8.1683 122.6659 57.9763 42.2422 178.7214 33 V 3.8833 8.6003 118.5790 66.3862 31.2321 177.8527 34 W 4.2430 8.9071 126.7189 60.3017 30.5925 177.4117 35 A 3.4287 7.8242 119.9485 53.5669 18.0680 178.4805 36 T 4.1230 7.4575 105.3353 60.3833 70.5643 173.6697 37 D 4.2699 8.0571 119.8288 55.1647 37.7312 175.5790 38 W 4.6528 8.2824 129.3705 57.7795 30.7123 174.9245 39 R 4.2187 8.9138 124.5226 59.3827 29.4754 177.6882 40 L 3.9367 8.0096 118.1397 58.7266 42.4595 178.9324 41 I 3.7622 7.1966 118.7558 64.1256 37.1541 178.3635 42 L 4.1824 8.9053 121.0249 57.9502 41.3573 179.0532 43 D 4.6286 8.0039 117.3054 56.6753 40.9381 178.1491 44 W 4.1974 7.7345 126.3826 57.4975 31.1056 176.2498 45 V 3.8160 8.0110 119.8729 61.9533 30.7537 173.2846 46 P 3.8824 0.0000 0.0000 66.7089 31.7470 177.0459 47 Y 4.3845 7.5802 120.1012 57.9476 40.1681 175.1741 48 I 3.0787 7.1485 118.6431 62.2252 34.0961 174.4166 49 N 4.7086 7.5324 116.7244 52.7848 37.8325 175.8683 50 G 4.0012 7.6350 101.5933 45.8972 0.0000 173.4343 51 K 4.4701 7.4875 117.7102 59.2416 33.2511 182.2177 52 F 2.6800 8.2237 119.3561 59.6347 42.1988 175.8197 53 K 4.2351 8.6799 128.9251 55.0059 31.4355 179.0876 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 4.39 0.00 2.06 2.09 0.00 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.54 2.54 0.00 2 L 7.73 4.41 0.00 1.86 1.73 0.94 0.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 0.00 0.00 0.00 0.00 0.00 0.00 3 T 7.62 4.22 4.22 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 1.20 0.00 0.00 4 R 7.68 3.78 0.00 1.47 1.43 0.00 2.89 0.00 0.00 2.53 7.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.50 1.12 0.00 5 F 7.26 3.41 0.00 2.79 2.53 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 0.00 6 L 7.36 4.58 0.00 1.60 1.64 0.93 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 0.00 0.00 0.00 0.00 0.00 0.00 7 G 8.28 4.10 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 0.00 8 P 0.00 4.26 0.00 2.16 2.13 0.00 3.64 0.00 0.00 3.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.12 2.17 0.00 9 R 7.83 3.77 0.00 1.71 1.52 0.00 3.02 0.00 0.00 2.94 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.38 1.57 0.00 10 Y 7.60 4.30 0.00 3.41 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 11 R 8.23 4.00 0.00 2.08 2.18 0.00 3.12 0.00 0.00 3.19 7.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.71 0.00 12 Q 8.27 4.09 0.00 2.32 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.32 6.58 0.00 0.00 0.00 0.00 0.00 2.36 2.43 0.00 13 L 8.59 4.08 0.00 1.93 1.90 1.07 1.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 0.00 0.00 0.00 0.00 0.00 0.00 14 A 8.08 4.15 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 15 R 7.78 4.05 0.00 1.91 1.98 0.00 3.25 0.00 0.00 3.17 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.82 0.00 16 N 7.95 4.24 0.00 2.71 2.46 0.00 0.00 7.01 6.96 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 17 W 7.66 4.60 0.00 3.40 3.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 V 7.56 3.60 2.23 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 0.85 0.00 0.00 1.03 0.00 0.00 19 P 0.00 4.30 0.00 2.11 2.06 0.00 3.57 0.00 0.00 3.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.04 2.16 0.00 20 T 7.78 3.73 4.54 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 0.85 0.00 0.00 21 A 8.20 4.08 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 22 Q 8.75 4.10 0.00 2.12 2.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.31 6.75 0.00 0.00 0.00 0.00 0.00 2.40 2.43 0.00 23 L 8.33 4.21 0.00 2.00 1.90 0.99 1.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 0.00 0.00 0.00 0.00 0.00 0.00 24 W 8.80 4.64 0.00 3.44 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 25 G 8.29 3.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 A 8.04 4.04 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 27 V 7.90 3.58 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.84 0.00 0.00 0.93 0.00 0.00 28 G 8.29 3.62 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 A 8.30 4.10 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 30 V 8.14 3.72 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 1.03 0.00 0.00 1.00 0.00 0.00 31 G 8.41 3.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 L 8.17 4.01 0.00 1.95 1.95 0.82 0.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 0.00 0.00 0.00 0.00 0.00 33 V 8.60 3.88 2.48 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 1.13 0.00 0.00 1.26 0.00 0.00 34 W 8.91 4.24 0.00 3.24 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 35 A 7.82 3.43 1.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 T 7.46 4.12 3.98 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 1.04 0.00 0.00 37 D 8.06 4.27 0.00 2.82 2.81 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 0.00 0.00 0.00 38 W 8.28 4.65 0.00 3.46 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 39 R 8.91 4.22 0.00 2.04 2.09 0.00 3.29 0.00 0.00 3.34 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.82 2.07 0.00 40 L 8.01 3.94 0.00 1.53 1.28 0.86 0.67 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 41 I 7.20 3.76 1.82 0.00 0.00 0.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.04 -0.36 0.84 0.00 0.00 42 L 8.91 4.18 0.00 1.87 1.80 1.04 1.15 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 43 D 8.00 4.63 0.00 2.78 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 44 W 7.73 4.20 0.00 3.49 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 45 V 8.01 3.82 2.23 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 0.91 0.00 0.00 1.05 0.00 0.00 46 P 0.00 3.88 0.00 2.14 2.08 0.00 3.79 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 2.09 2.15 0.00 47 Y 7.58 4.38 0.00 2.84 2.90 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 48 I 7.15 3.08 1.92 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 0.68 0.97 0.00 0.00 49 N 7.53 4.71 0.00 2.58 2.62 0.00 0.00 6.90 7.85 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 50 G 7.63 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 K 7.49 4.47 0.00 1.72 1.80 0.00 1.93 0.00 0.00 1.67 0.00 0.00 2.99 0.00 0.00 3.08 0.00 0.00 0.00 0.00 1.38 1.35 7.81 52 F 8.22 2.68 0.00 3.07 3.16 0.00 0.00 0.00 0.00 0.00 0.00 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 K 8.68 4.24 0.00 1.81 1.57 0.00 1.89 0.00 0.00 1.74 0.00 0.00 2.98 0.00 0.00 2.63 0.00 0.00 0.00 0.00 1.36 1.01 7.81