NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.3598 8.2931 120.3260 55.7709 32.2166 174.5264 2 G 3.8239 8.5565 115.0142 46.1745 0.0000 172.4295 3 D 4.2707 8.6971 121.0566 55.0583 42.3351 175.6431 4 G 4.7092 7.2697 119.0941 45.9774 0.0000 171.6448 5 V 4.5307 8.1879 120.1914 60.8187 33.2665 176.9760 6 L 4.5050 8.6323 125.6061 54.1780 43.7507 172.6369 7 E 4.6137 8.4091 121.1732 55.3573 30.4345 175.0782 8 L 4.7051 8.7321 126.7530 53.4045 43.2494 176.8259 9 V 3.9918 8.9086 125.8034 61.7877 32.6026 175.9513 10 V 4.5426 8.5701 121.0476 59.7478 31.4994 175.0894 11 R 4.0644 9.0576 125.5603 56.3773 30.5711 173.5898 12 G 3.9811 10.2139 115.8985 43.2115 0.0000 173.3575 13 M 3.2819 9.1119 129.9590 55.0460 30.6047 174.6277 14 T 4.6979 7.1749 109.0366 61.1290 75.7965 173.2358 15 C 4.5317 8.3224 114.2314 59.4127 33.5196 175.2621 16 A 3.3338 9.0407 127.5452 52.0335 17.2937 176.8705 17 S 3.9529 8.6245 104.6378 59.6687 64.2485 174.1740 18 C 4.0872 8.6857 113.4250 61.8124 29.6459 175.5299 19 V 3.4963 8.3709 120.5524 66.6114 30.8753 177.4648 20 H 4.2230 8.1561 114.7518 58.1305 28.6923 177.2612 21 K 3.7066 8.3673 123.2442 59.8036 31.9588 178.3016 22 I 3.7186 8.0353 119.8227 64.5604 37.0822 177.9897 23 E 3.8259 8.3628 119.0577 59.6790 29.2096 179.4518 24 S 4.0291 8.1759 111.9235 61.8641 62.6752 175.7296 25 S 4.1288 8.3217 115.9488 61.6818 62.0383 176.1458 26 L 4.0641 8.6929 121.9883 57.8953 41.2823 179.5865 27 T 3.8536 7.7022 115.2601 66.0626 68.3347 176.0589 28 K 4.2144 8.0263 120.6506 58.9663 32.6197 176.9687 29 H 4.3818 8.1977 118.7368 55.5910 28.5476 176.4367 30 R 4.4738 8.6634 126.7491 56.6718 29.2575 176.8360 31 G 4.0998 8.0294 103.6465 44.3731 0.0000 172.9435 32 I 4.2227 8.0086 122.1023 61.2498 36.8572 176.0541 33 L 4.3801 9.0394 128.5895 57.4151 42.5261 176.4653 34 Y 4.2941 7.6614 117.2264 56.7508 42.6753 173.6564 35 C 4.6823 6.1954 122.8022 58.2479 33.4526 172.9474 36 S 4.6795 9.5945 123.6041 57.1175 63.4671 173.5219 37 V 4.3973 9.4075 126.5988 61.4749 30.7317 175.4566 38 A 4.3090 9.1633 131.6772 50.1726 16.8321 177.7143 39 L 3.7394 8.2214 123.8474 57.9501 42.6713 179.2147 40 A 4.0273 8.1434 119.8923 54.8296 18.2223 177.9493 41 T 4.4167 7.9286 103.6800 61.1444 69.7509 174.5046 42 N 4.0084 8.2987 118.1013 54.2652 36.5120 174.0753 43 K 4.8902 7.1139 119.4897 54.7385 36.5207 175.7767 44 A 4.5109 8.9489 130.2540 51.5111 19.0327 175.7541 45 H 4.6303 9.2041 122.6848 56.8435 29.9363 174.2108 46 I 4.7380 8.6172 126.7739 60.1176 39.2732 174.9563 47 K 5.3283 9.0303 124.6341 55.0221 34.8916 174.9057 48 Y 5.3228 9.2564 121.6409 56.1051 41.8227 172.9187 49 D 4.6363 8.0427 120.1300 51.0745 41.1282 176.0885 50 P 4.3791 0.0000 0.0000 64.9598 31.9845 177.7535 51 E 4.0585 8.2745 118.4448 59.1827 29.3778 177.8553 52 I 4.2086 8.4582 109.3419 61.1825 38.2860 175.5523 53 I 4.5177 7.4189 121.7536 59.4450 41.4387 174.3140 54 G 3.9827 9.1859 115.9782 43.9247 0.0000 172.6285 55 P 3.9275 0.0000 0.0000 65.6320 31.2925 178.7628 56 R 3.7265 7.9267 118.0369 58.9925 29.7306 177.7483 57 D 4.4113 7.6272 117.7182 57.6256 40.8978 179.0575 58 I 3.6586 7.5230 119.1782 64.4097 37.2221 178.1236 59 I 3.6175 7.8493 120.8800 64.9073 36.9333 177.7787 60 H 4.4352 8.4648 118.3187 58.6814 28.5239 177.8444 61 T 3.8896 7.7610 116.5550 66.7352 68.3862 176.5867 62 I 3.8403 8.2491 122.2783 64.3919 37.2095 178.0975 63 E 4.3588 8.6980 119.8346 59.0747 29.1131 178.7245 64 S 4.1297 7.9267 113.2854 61.1198 62.4214 175.8756 65 L 4.2044 7.8878 120.2450 57.6121 41.5374 178.5885 66 G 2.8753 6.9080 101.3927 45.4039 0.0000 171.9051 67 F 4.9950 7.9760 118.7517 56.1406 44.3660 172.4873 68 E 5.0105 9.2219 119.9185 54.6402 32.0458 174.6413 69 A 5.0746 8.5782 126.7680 50.4315 21.9430 175.3239 70 S 4.5894 8.9448 119.3686 56.2253 65.7980 174.9351 71 L 4.2926 8.3821 127.5125 55.9292 36.3119 177.0451 72 V 3.4532 7.8683 118.2758 63.5517 32.1424 173.4760 73 K 3.5979 7.9071 127.3352 56.5101 31.2174 175.5263 74 I 3.2625 8.7663 127.9437 62.1592 36.4171 173.9280 75 E 4.2944 7.7068 125.2927 56.4702 29.6691 176.5565 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 8.29 4.36 0.00 2.02 2.12 0.00 0.00 0.00 0.00 0.00 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.50 2.54 0.00 2 G 8.56 3.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 D 8.70 4.27 0.00 2.61 2.65 0.00 0.00 0.00 0.00 0.00 0.00 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 G 7.27 4.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 V 8.19 4.53 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 0.72 0.00 0.00 0.97 0.00 0.00 6 L 8.63 4.50 0.00 1.64 1.45 0.76 0.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.99 0.00 0.00 0.00 0.00 0.00 0.00 7 E 8.41 4.61 0.00 2.09 1.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.45 2.42 0.00 8 L 8.73 4.71 0.00 1.54 1.55 0.82 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 0.00 0.00 0.00 0.00 0.00 0.00 9 V 8.91 3.99 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 0.73 0.00 0.00 0.95 0.00 0.00 10 V 8.57 4.54 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 0.64 0.00 0.00 0.80 0.00 0.00 11 R 9.06 4.06 0.00 1.80 1.91 0.00 3.38 0.00 0.00 3.21 7.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.60 0.00 12 G 10.21 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 0.00 0.00 0.00 0.00 13 M 9.11 3.28 0.00 2.09 2.03 0.00 0.00 0.00 0.00 0.00 1.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.07 1.68 0.00 14 T 7.17 4.70 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 1.26 0.00 0.00 15 C 8.32 4.53 0.00 2.93 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 16 A 9.04 3.33 1.26 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 0.00 0.00 17 S 8.62 3.95 0.00 4.20 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 18 C 8.69 4.09 0.00 3.23 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 19 V 8.37 3.50 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 1.23 0.00 0.00 0.94 0.00 0.00 20 H 8.16 4.22 0.00 3.43 3.52 0.00 5.55 0.00 0.00 0.00 0.00 6.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 K 8.37 3.71 0.00 1.91 2.12 0.00 1.86 0.00 0.00 1.70 0.00 0.00 2.96 0.00 0.00 3.20 0.00 0.00 0.00 0.00 1.47 1.51 7.81 22 I 8.04 3.72 1.91 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 0.53 0.86 0.00 0.00 23 E 8.36 3.83 0.00 1.98 1.94 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 0.00 2.40 2.45 0.00 24 S 8.18 4.03 0.00 3.84 3.92 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 0.00 0.00 0.00 25 S 8.32 4.13 0.00 3.97 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 26 L 8.69 4.06 0.00 1.64 1.74 1.06 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 0.00 0.00 0.00 0.00 0.00 0.00 27 T 7.70 3.85 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 1.17 0.00 0.00 28 K 8.03 4.21 0.00 1.84 1.93 0.00 1.41 0.00 0.00 1.64 0.00 0.00 2.97 0.00 0.00 2.42 0.00 0.00 0.00 0.00 1.40 1.50 7.81 29 H 8.20 4.38 0.00 3.17 3.22 0.00 5.61 0.00 0.00 0.00 0.00 6.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 R 8.66 4.47 0.00 1.79 1.94 0.00 3.35 0.00 0.00 3.25 7.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.58 0.00 31 G 8.03 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 32 I 8.01 4.22 2.02 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 1.20 1.02 0.91 0.00 0.00 33 L 9.04 4.38 0.00 1.64 1.80 0.91 0.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 0.00 0.00 0.00 0.00 0.00 0.00 34 Y 7.66 4.29 0.00 3.16 2.84 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 35 C 6.20 4.68 0.00 2.76 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 0.00 0.00 0.00 0.00 36 S 9.59 4.68 0.00 4.04 3.92 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 0.00 0.00 0.00 37 V 9.41 4.40 2.11 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 0.55 0.00 0.00 0.86 0.00 0.00 38 A 9.16 4.31 1.31 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 0.00 0.00 0.00 0.00 0.00 0.00 39 L 8.22 3.74 0.00 1.63 1.69 0.91 1.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.92 0.00 0.00 0.00 0.00 0.00 0.00 40 A 8.14 4.03 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 41 T 7.93 4.42 4.24 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 1.21 0.00 0.00 42 N 8.30 4.01 0.00 2.88 3.08 0.00 0.00 6.56 7.26 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 43 K 7.11 4.89 0.00 1.83 1.58 0.00 1.75 0.00 0.00 1.87 0.00 0.00 3.06 0.00 0.00 3.08 0.00 0.00 0.00 0.00 1.50 1.37 7.81 44 A 8.95 4.51 1.20 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 45 H 9.20 4.63 0.00 3.34 3.39 0.00 5.77 0.00 0.00 0.00 0.00 6.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 I 8.62 4.74 1.93 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 1.26 0.50 0.89 0.00 0.00 47 K 9.03 5.33 0.00 1.90 1.80 0.00 1.83 0.00 0.00 1.80 0.00 0.00 3.03 0.00 0.00 3.07 0.00 0.00 0.00 0.00 1.51 1.60 7.81 48 Y 9.26 5.32 0.00 3.12 2.94 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 0.00 0.00 0.00 0.00 49 D 8.04 4.64 0.00 2.44 2.71 0.00 0.00 0.00 0.00 0.00 0.00 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 P 0.00 4.38 0.00 2.16 2.12 0.00 3.11 0.00 0.00 2.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.86 1.78 0.00 51 E 8.27 4.06 0.00 2.10 2.03 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 2.25 2.20 0.00 52 I 8.46 4.21 1.88 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 0.60 0.96 0.00 0.00 53 I 7.42 4.52 1.92 0.00 0.00 0.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 1.24 1.14 0.00 0.00 54 G 9.19 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 0.00 0.00 0.00 0.00 55 P 0.00 3.93 0.00 2.13 2.07 0.00 3.77 0.00 0.00 3.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.06 2.09 0.00 56 R 7.93 3.73 0.00 1.87 1.91 0.00 3.11 0.00 0.00 3.25 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.30 0.00 57 D 7.63 4.41 0.00 2.91 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 58 I 7.52 3.66 1.83 0.00 0.00 0.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 0.29 0.80 0.00 0.00 59 I 7.85 3.62 1.89 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 1.45 0.49 0.94 0.00 0.00 60 H 8.46 4.44 0.00 3.34 3.32 0.00 5.65 0.00 0.00 0.00 0.00 6.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 T 7.76 3.89 4.48 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 1.23 0.00 0.00 62 I 8.25 3.84 2.07 0.00 0.00 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.21 1.06 0.00 0.00 63 E 8.70 4.36 0.00 2.31 2.27 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 2.57 2.21 0.00 64 S 7.93 4.13 0.00 3.92 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 65 L 7.89 4.20 0.00 1.91 1.77 0.99 0.87 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 66 G 6.91 2.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 F 7.98 5.00 0.00 2.90 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 68 E 9.22 5.01 0.00 2.02 1.81 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 2.23 2.39 0.00 69 A 8.58 5.07 1.22 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 0.00 0.00 0.00 70 S 8.94 4.59 0.00 3.73 3.74 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 71 L 8.38 4.29 0.00 1.61 1.65 0.91 0.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 0.00 0.00 0.00 0.00 0.00 0.00 72 V 7.87 3.45 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 0.82 0.00 0.00 1.03 0.00 0.00 73 K 7.91 3.60 0.00 1.88 1.86 0.00 1.90 0.00 0.00 1.65 0.00 0.00 2.95 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.36 1.38 7.81 74 I 8.77 3.26 2.01 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 1.32 0.74 0.93 0.00 0.00 75 E 7.71 4.29 0.00 1.97 1.81 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 2.22 2.21 0.00