NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4047 8.3049 120.3465 55.0296 33.2959 175.1406 2 D 4.3414 8.4170 126.6846 53.4036 41.7971 175.9587 3 S 4.2232 9.5126 118.7831 61.4335 63.3960 175.6206 4 N 4.6783 8.2212 120.1588 56.1411 38.1973 177.2235 5 T 3.9362 7.6259 115.5799 66.4574 68.4290 176.9859 6 V 3.7097 7.6582 120.0266 65.8412 31.7994 178.0403 7 S 4.1292 8.3234 114.1477 61.8762 62.8946 176.5175 8 S 4.2043 8.5133 119.9716 60.9515 62.4494 176.7449 9 F 4.4218 8.3353 123.1864 61.6109 39.2362 177.0494 10 Q 3.9070 8.3912 117.8926 59.0175 28.4733 179.4201 11 V 3.6369 8.0284 118.9877 66.3316 31.6971 177.7371 12 D 4.5948 8.3013 118.5699 57.6952 40.6092 178.7460 13 C 3.9814 8.2566 117.5269 62.7603 28.1724 175.6503 14 F 4.2281 8.4536 122.0374 61.4313 38.9405 177.0932 15 L 3.9588 8.5999 118.7975 57.7686 41.4512 179.0582 16 W 4.2404 8.7083 128.5338 61.1073 30.4672 177.1339 17 H 4.2841 8.4948 117.8817 59.3410 29.1256 177.0400 18 V 3.3055 7.3276 119.3188 66.1466 31.4566 178.0388 19 R 4.2373 8.2737 117.7719 59.4279 29.9964 178.7694 20 K 3.3620 7.7098 119.4604 59.7138 31.7555 178.7012 21 Q 3.9096 7.8647 118.2489 58.7029 28.1369 178.6731 22 V 3.5888 7.9260 119.6124 65.8750 31.4752 178.3638 23 V 3.5037 7.7432 117.6578 66.0266 31.3120 177.5513 24 D 4.4326 8.0432 117.2172 56.6183 40.6783 177.6931 25 Q 4.1940 7.4685 116.9694 55.0244 29.7423 175.0800 26 E 3.8370 8.4024 118.8213 57.9244 26.9664 174.5553 27 L 4.8295 7.6675 111.9229 54.3375 43.7246 177.2885 28 G 4.0671 8.2058 108.0386 44.9176 0.0000 173.9912 29 D 4.4820 8.7083 124.4972 53.3327 40.7087 176.9366 30 A 4.8449 7.4679 132.3979 50.8323 20.2206 176.7423 31 P 4.3109 0.0000 0.0000 65.8298 31.5180 178.4093 32 F 4.3251 8.2021 120.3752 60.8790 39.2323 176.9068 33 L 3.3604 7.6793 119.3966 58.0100 42.0028 178.0030 34 D 4.2965 7.9459 117.9754 57.6587 41.0465 178.6138 35 R 3.9538 8.2816 118.6530 59.0765 29.9877 178.7386 36 L 3.9177 7.8435 120.2805 58.1201 41.9733 179.2229 37 R 3.9745 8.2068 118.1451 59.5884 30.2341 179.2796 38 R 4.0245 8.1986 117.6546 59.4643 30.0223 178.9798 39 D 4.4973 8.6217 119.3117 57.1113 40.7897 178.5138 40 Q 3.7224 8.5065 120.3415 59.1290 29.1526 178.3433 41 K 3.9326 8.0658 119.5212 59.6826 32.0997 179.3049 42 S 4.1398 8.0747 113.0169 61.3156 62.3278 176.1661 43 L 4.1914 8.3125 122.1939 57.8671 41.2039 179.7350 44 R 4.0947 8.5135 118.7420 58.9580 29.9537 179.3368 45 G 3.5623 8.0032 105.6370 47.9731 0.0000 176.0976 46 R 3.9158 8.2751 121.0665 58.6278 29.9457 179.3605 47 G 3.6947 8.7261 106.1032 47.7225 0.0000 175.8169 48 S 4.0843 8.1071 114.6962 61.5063 62.6026 175.9140 49 T 3.9422 7.9778 117.3181 66.9823 68.1587 176.4132 50 L 4.1159 8.6289 121.1550 55.4308 41.3515 178.4399 51 G 3.9469 7.8162 105.6665 46.3219 0.0000 173.1174 52 L 4.6193 7.0822 115.4914 52.3608 43.5362 176.3265 53 N 4.4612 8.4777 120.9304 53.6349 39.7545 176.0141 54 I 3.6972 8.3775 126.5772 64.1604 37.2013 178.2447 55 E 3.8916 8.0626 118.8104 59.5344 29.4453 179.1997 56 A 3.9279 7.9224 119.9492 54.8362 18.4613 179.3451 57 A 3.9432 7.9438 119.4496 55.7443 18.4784 179.9516 58 T 3.9958 8.3949 114.6391 67.0547 68.4100 176.5969 59 H 4.1914 8.1139 117.8612 58.9485 28.7724 177.8606 60 V 3.6877 7.9929 120.1187 65.9643 31.2510 178.1765 61 G 3.5005 8.2192 105.3406 47.6364 0.0000 175.1602 62 K 2.7991 7.8451 122.3856 59.3438 32.0114 178.7436 63 Q 3.9540 7.7690 117.5222 58.8995 28.5810 178.6761 64 I 3.6124 7.6741 121.0273 64.1578 37.0478 178.7360 65 V 3.4768 7.7396 119.5681 66.0064 31.3618 178.0348 66 E 4.1160 8.0831 118.2277 59.2548 28.9683 179.5911 67 K 3.9835 8.0133 118.2570 59.4278 32.4069 179.1594 68 I 3.9288 7.5357 119.6475 64.0156 37.0390 178.3892 69 L 4.2812 8.3640 120.4793 57.3551 41.2433 179.2452 70 K 4.0174 8.0713 119.0588 59.2178 32.1682 178.2946 71 E 4.4431 7.6322 116.6536 57.3997 29.8453 176.5479 72 E 4.5946 7.8499 111.6789 55.1570 30.8611 175.9272 73 S 4.3636 8.8986 119.1273 59.1122 62.6550 174.7840 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 8.30 4.40 0.00 1.98 2.04 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.44 2.48 0.00 2 D 8.42 4.34 0.00 2.82 2.57 0.00 0.00 0.00 0.00 0.00 0.00 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 S 9.51 4.22 0.00 3.89 3.86 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 4 N 8.22 4.68 0.00 2.86 2.89 0.00 0.00 7.64 7.06 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 5 T 7.63 3.94 4.44 0.00 0.00 0.00 0.00 0.00 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 6 V 7.66 3.71 2.26 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 1.19 0.00 0.00 1.01 0.00 0.00 7 S 8.32 4.13 0.00 4.11 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 8 S 8.51 4.20 0.00 4.06 4.05 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 9 F 8.34 4.42 0.00 3.27 3.29 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 10 Q 8.39 3.91 0.00 2.29 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.29 6.64 0.00 0.00 0.00 0.00 0.00 2.57 2.38 0.00 11 V 8.03 3.64 2.31 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 1.05 0.00 0.00 1.00 0.00 0.00 12 D 8.30 4.59 0.00 2.97 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 13 C 8.26 3.98 0.00 3.05 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 14 F 8.45 4.23 0.00 3.14 3.27 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 15 L 8.60 3.96 0.00 1.99 1.80 1.00 0.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.97 0.00 0.00 0.00 0.00 0.00 0.00 16 W 8.71 4.24 0.00 3.45 3.34 0.00 0.00 0.00 0.00 0.00 0.00 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 H 8.49 4.28 0.00 3.36 3.31 0.00 5.68 0.00 0.00 0.00 0.00 6.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 V 7.33 3.31 1.98 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 0.72 0.00 0.00 0.32 0.00 0.00 19 R 8.27 4.24 0.00 1.87 2.07 0.00 3.29 0.00 0.00 3.39 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.89 1.90 0.00 20 K 7.71 3.36 0.00 0.79 1.54 0.00 1.05 0.00 0.00 1.38 0.00 0.00 3.13 0.00 0.00 2.84 0.00 0.00 0.00 0.00 1.26 1.55 7.81 21 Q 7.86 3.91 0.00 2.19 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.10 5.83 0.00 0.00 0.00 0.00 0.00 2.28 2.25 0.00 22 V 7.93 3.59 2.42 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 0.86 0.00 0.00 0.91 0.00 0.00 23 V 7.74 3.50 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 0.91 0.00 0.00 0.55 0.00 0.00 24 D 8.04 4.43 0.00 2.86 2.69 0.00 0.00 0.00 0.00 0.00 0.00 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 Q 7.47 4.19 0.00 2.19 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.11 6.71 0.00 0.00 0.00 0.00 0.00 2.35 2.52 0.00 26 E 8.40 3.84 0.00 2.09 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 2.23 2.25 0.00 27 L 7.67 4.83 0.00 1.64 1.59 0.90 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.98 0.00 0.00 0.00 0.00 0.00 0.00 28 G 8.21 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 29 D 8.71 4.48 0.00 2.81 2.80 0.00 0.00 0.00 0.00 0.00 0.00 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 A 7.47 4.84 1.33 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 0.00 0.00 0.00 0.00 0.00 0.00 31 P 0.00 4.31 0.00 2.33 2.34 0.00 4.01 0.00 0.00 3.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.12 2.04 0.00 32 F 8.20 4.33 0.00 3.04 3.30 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 33 L 7.68 3.36 0.00 1.60 1.53 0.65 1.04 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 34 D 7.95 4.30 0.00 2.96 2.83 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 35 R 8.28 3.95 0.00 2.15 2.04 0.00 3.25 0.00 0.00 3.23 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 1.77 0.00 36 L 7.84 3.92 0.00 1.28 1.48 -0.08 0.25 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 37 R 8.21 3.97 0.00 2.07 1.98 0.00 3.15 0.00 0.00 3.22 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.64 0.00 38 R 8.20 4.02 0.00 1.90 2.02 0.00 3.14 0.00 0.00 3.19 7.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.99 0.00 39 D 8.62 4.50 0.00 3.15 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 40 Q 8.51 3.72 0.00 2.68 2.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.60 5.11 0.00 0.00 0.00 0.00 0.00 2.43 2.37 0.00 41 K 8.07 3.93 0.00 2.01 1.86 0.00 1.73 0.00 0.00 1.58 0.00 0.00 2.90 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.48 1.48 7.81 42 S 8.07 4.14 0.00 4.06 4.06 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 0.00 0.00 0.00 0.00 43 L 8.31 4.19 0.00 1.77 1.42 0.98 0.42 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 44 R 8.51 4.09 0.00 2.02 1.95 0.00 3.05 0.00 0.00 3.22 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.54 0.00 45 G 8.00 3.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 R 8.28 3.92 0.00 1.92 0.66 0.00 3.19 0.00 0.00 2.25 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.38 1.73 0.00 47 G 8.73 3.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 S 8.11 4.08 0.00 4.07 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 49 T 7.98 3.94 4.27 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 1.14 0.00 0.00 50 L 8.63 4.12 0.00 1.66 1.67 0.07 1.09 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 51 G 7.82 3.95 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 0.00 0.00 0.00 52 L 7.08 4.62 0.00 1.86 1.69 1.00 0.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.38 0.00 0.00 0.00 0.00 0.00 0.00 53 N 8.48 4.46 0.00 2.74 2.67 0.00 0.00 7.20 7.94 0.00 0.00 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 I 8.38 3.70 1.73 0.00 0.00 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 -0.04 0.68 0.00 0.00 55 E 8.06 3.89 0.00 1.96 1.95 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 2.37 2.34 0.00 56 A 7.92 3.93 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 57 A 7.94 3.94 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 58 T 8.39 4.00 4.52 0.00 0.00 0.00 0.00 0.00 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 59 H 8.11 4.19 0.00 3.38 3.38 0.00 5.65 0.00 0.00 0.00 0.00 6.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 V 7.99 3.69 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 1.01 0.00 0.00 1.03 0.00 0.00 61 G 8.22 3.50 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 K 7.85 2.80 0.00 2.07 2.05 0.00 1.53 0.00 0.00 1.74 0.00 0.00 3.11 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.47 1.50 7.81 63 Q 7.77 3.95 0.00 2.24 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.33 6.58 0.00 0.00 0.00 0.00 0.00 2.36 2.41 0.00 64 I 7.67 3.61 1.90 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 1.48 1.32 0.85 0.00 0.00 65 V 7.74 3.48 1.76 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 0.93 0.00 0.00 0.63 0.00 0.00 66 E 8.08 4.12 0.00 2.12 1.95 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 2.31 2.32 0.00 67 K 8.01 3.98 0.00 1.89 1.84 0.00 1.68 0.00 0.00 1.68 0.00 0.00 2.99 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.45 1.63 7.81 68 I 7.54 3.93 2.03 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 1.51 1.13 0.90 0.00 0.00 69 L 8.36 4.28 0.00 1.69 1.70 0.93 0.62 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 70 K 8.07 4.02 0.00 1.92 1.92 0.00 1.67 0.00 0.00 1.70 0.00 0.00 3.10 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.44 1.52 7.81 71 E 7.63 4.44 0.00 2.03 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 2.37 2.42 0.00 72 E 7.85 4.59 0.00 2.03 1.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.12 2.27 0.00 73 S 8.90 4.36 0.00 3.99 3.93 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 0.00 0.00 0.00