NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.2998 8.3049 120.3493 55.2531 33.2742 175.0758 2 K 4.2212 8.3245 125.4345 52.2208 32.0272 174.0915 3 P 4.5287 0.0000 0.0000 61.9495 29.0196 175.1602 4 V 3.7547 8.0725 126.6659 63.6179 32.6302 175.5715 5 T 4.9199 9.1384 117.6211 59.5696 71.1622 175.3730 6 L 3.5187 8.0308 121.6129 58.4132 40.1853 178.7622 7 Y 4.2706 7.7529 118.3259 61.0295 37.9641 177.5252 8 D 4.4427 8.0250 119.7993 57.1956 40.8173 179.0135 9 V 3.5422 7.5193 118.1694 65.8959 31.5863 177.8223 10 A 3.9979 8.0579 120.5532 55.1231 17.9061 179.2462 11 E 3.9674 8.4480 118.0215 59.3934 29.4718 178.3765 12 Y 4.0315 7.7843 118.4172 60.2017 39.0569 176.7518 13 A 4.3763 8.4909 120.0974 51.9611 19.1068 177.2362 14 G 3.7796 7.6384 105.2115 47.0720 0.0000 173.5295 15 V 4.6381 7.9598 115.1398 59.1113 35.0774 175.9346 16 S 4.8517 8.1811 114.5667 57.7235 66.1867 174.4204 17 Y 4.1088 8.4928 121.5062 60.1809 37.6393 178.2829 18 Q 3.6917 7.0825 121.1662 59.0872 29.1489 178.0290 19 T 3.7862 7.8005 116.9122 66.4648 68.4116 176.6715 20 V 3.5074 7.6715 120.1056 66.2316 31.4782 178.0018 21 S 4.1155 8.1909 112.7925 61.5335 62.0779 176.3607 22 R 3.8992 8.1433 120.9165 58.8861 29.5002 179.1926 23 V 3.6106 7.4978 117.7037 65.7912 31.6510 177.9823 24 V 3.7857 7.9460 117.4038 66.0980 31.4659 177.5134 25 N 4.4109 8.3555 115.5120 54.3141 39.8529 175.0515 26 Q 3.4653 8.1464 117.0945 56.8624 25.7422 171.3712 27 A 4.4823 7.2766 117.0553 52.0170 22.0590 176.9533 28 S 4.5980 7.4157 106.6416 56.7187 66.5928 173.4995 29 H 4.0590 9.0083 116.2616 56.5829 25.7077 174.7875 30 V 4.3805 7.2334 115.5411 60.8004 33.6563 175.6291 31 S 4.7609 7.9477 121.6528 56.9222 66.1979 175.3101 32 A 3.9971 8.4176 124.8050 55.0360 17.7031 180.2694 33 K 3.8648 8.0427 117.0519 60.1049 32.1660 179.3950 34 T 3.7692 7.6482 109.4037 64.3230 68.8203 176.6967 35 R 3.8568 8.1365 121.7176 59.5751 29.8204 178.4379 36 E 4.0486 8.2595 117.7166 58.6378 29.4016 179.0562 37 K 4.1187 7.5115 119.8921 58.9685 32.2695 178.9923 38 V 3.6462 8.0897 118.9099 65.9809 31.3070 177.9857 39 E 4.0863 8.2599 117.0144 59.0348 29.3889 178.8190 40 A 4.1876 7.7686 119.6482 54.7955 18.7797 179.5220 41 A 3.8822 8.0729 119.6579 55.2391 18.5861 179.2794 42 M 4.2509 8.5857 114.4091 57.1036 31.2115 177.8173 43 A 4.5138 7.3919 121.0867 53.8533 19.4711 179.0907 44 E 3.9368 7.4724 116.3076 59.5102 29.7882 178.8582 45 L 4.0892 7.4549 115.1158 54.0318 43.4322 175.6265 46 N 4.1116 7.8806 116.4873 54.4170 36.3816 172.5935 47 Y 4.4751 8.6984 120.8656 57.4701 40.2844 175.4276 48 I 4.0778 7.3780 125.7963 58.5380 39.0144 173.8416 49 P 3.8899 0.0000 0.0000 62.5530 31.8760 176.7969 50 N 4.5765 8.7358 122.8623 52.5464 39.2915 176.2043 51 R 4.0494 8.4380 125.8938 58.9142 30.3730 178.8072 52 C 4.3019 7.9964 116.3548 62.7224 28.2143 175.6951 53 A 4.0596 7.9270 121.9311 54.8961 17.9338 179.3665 54 Q 3.8878 7.8298 118.2500 59.5120 28.6945 178.4006 55 Q 3.9772 8.2605 119.1927 58.6537 28.6443 178.6675 56 L 3.9468 7.8766 121.1505 58.2195 42.0522 178.7921 57 A 4.1644 8.4349 119.7540 54.6001 18.2496 178.5685 58 G 4.1304 8.0242 102.5528 43.4885 0.0000 170.1275 59 K 3.6433 7.9530 129.7053 54.8933 31.3479 175.0796 60 Q 4.0593 8.5871 126.7651 56.0959 28.9253 176.0608 61 S 4.8486 8.4387 120.5057 56.7683 66.0092 174.3578 62 L 4.2883 8.2907 120.4806 55.0601 41.6214 176.8066 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 4.30 0.00 1.99 2.03 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 2.47 2.57 0.00 2 K 8.32 4.22 0.00 1.86 1.77 0.00 1.81 0.00 0.00 1.75 0.00 0.00 3.00 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.36 1.50 7.81 3 P 0.00 4.53 0.00 2.21 2.11 0.00 3.79 0.00 0.00 3.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.01 1.97 0.00 4 V 8.07 3.75 2.30 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 1.04 0.00 0.00 1.13 0.00 0.00 5 T 9.14 4.92 4.32 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 1.41 0.00 0.00 6 L 8.03 3.52 0.00 1.67 1.82 0.99 -0.30 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 7 Y 7.75 4.27 0.00 3.02 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 8 D 8.03 4.44 0.00 2.86 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 9 V 7.52 3.54 1.75 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 1.01 0.00 0.00 0.31 0.00 0.00 10 A 8.06 4.00 1.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 E 8.45 3.97 0.00 2.42 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 0.00 2.34 2.38 0.00 12 Y 7.78 4.03 0.00 3.20 3.06 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 13 A 8.49 4.38 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 14 G 7.64 3.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 V 7.96 4.64 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 0.78 0.00 0.00 0.94 0.00 0.00 16 S 8.18 4.85 0.00 3.91 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 17 Y 8.49 4.11 0.00 2.80 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 18 Q 7.08 3.69 0.00 1.64 1.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.22 6.89 0.00 0.00 0.00 0.00 0.00 2.29 2.39 0.00 19 T 7.80 3.79 4.36 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 1.19 0.00 0.00 20 V 7.67 3.51 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 0.93 0.00 0.00 1.02 0.00 0.00 21 S 8.19 4.12 0.00 3.94 4.04 0.00 0.00 0.00 0.00 0.00 0.00 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 R 8.14 3.90 0.00 2.06 1.95 0.00 3.23 0.00 0.00 3.32 7.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.84 0.00 23 V 7.50 3.61 2.25 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 0.85 0.00 0.00 1.04 0.00 0.00 24 V 7.95 3.79 2.16 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 0.93 0.00 0.00 1.25 0.00 0.00 25 N 8.36 4.41 0.00 2.86 2.85 0.00 0.00 7.39 8.51 0.00 0.00 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 Q 8.15 3.47 0.00 2.19 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.47 6.79 0.00 0.00 0.00 0.00 0.00 2.51 2.44 0.00 27 A 7.28 4.48 1.15 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 0.00 0.00 0.00 0.00 0.00 0.00 28 S 7.42 4.60 0.00 3.80 3.61 0.00 0.00 0.00 0.00 0.00 0.00 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 H 9.01 4.06 0.00 3.30 3.35 0.00 5.71 0.00 0.00 0.00 0.00 7.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 V 7.23 4.38 2.09 0.00 0.00 0.00 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 0.99 0.00 0.00 31 S 7.95 4.76 0.00 3.90 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 32 A 8.42 4.00 1.34 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 0.00 0.00 33 K 8.04 3.86 0.00 1.81 1.88 0.00 1.66 0.00 0.00 1.87 0.00 0.00 2.99 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.53 1.51 7.81 34 T 7.65 3.77 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 35 R 8.14 3.86 0.00 2.00 2.13 0.00 3.10 0.00 0.00 3.17 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.79 1.69 0.00 36 E 8.26 4.05 0.00 2.08 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.34 2.55 0.00 37 K 7.51 4.12 0.00 1.93 1.95 0.00 1.64 0.00 0.00 1.59 0.00 0.00 2.90 0.00 0.00 3.19 0.00 0.00 0.00 0.00 1.46 1.48 7.81 38 V 8.09 3.65 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.97 0.00 0.00 1.02 0.00 0.00 39 E 8.26 4.09 0.00 2.00 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 2.38 2.52 0.00 40 A 7.77 4.19 1.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 8.07 3.88 1.50 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 42 M 8.59 4.25 0.00 2.39 2.69 0.00 0.00 0.00 0.00 0.00 2.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.66 2.78 0.00 43 A 7.39 4.51 1.38 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 0.00 0.00 0.00 44 E 7.47 3.94 0.00 1.34 1.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.42 2.18 0.00 45 L 7.45 4.09 0.00 1.57 1.67 0.85 0.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.35 0.00 0.00 0.00 0.00 0.00 0.00 46 N 7.88 4.11 0.00 2.83 2.84 0.00 0.00 6.98 7.52 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 47 Y 8.70 4.48 0.00 2.83 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 48 I 7.38 4.08 1.76 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 1.17 0.57 0.80 0.00 0.00 49 P 0.00 3.89 0.00 1.78 1.87 0.00 3.39 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 1.84 1.72 0.00 50 N 8.74 4.58 0.00 2.74 2.77 0.00 0.00 7.21 7.71 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 51 R 8.44 4.05 0.00 1.80 1.95 0.00 3.25 0.00 0.00 3.29 7.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.63 0.00 52 C 8.00 4.30 0.00 2.96 2.97 0.00 0.00 0.00 0.00 0.00 0.00 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 A 7.93 4.06 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 54 Q 7.83 3.89 0.00 2.19 2.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.32 6.74 0.00 0.00 0.00 0.00 0.00 2.36 2.40 0.00 55 Q 8.26 3.98 0.00 2.31 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.18 6.60 0.00 0.00 0.00 0.00 0.00 2.38 2.56 0.00 56 L 7.88 3.95 0.00 1.94 1.80 0.93 0.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 0.00 0.00 0.00 0.00 0.00 0.00 57 A 8.43 4.16 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 58 G 8.02 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 59 K 7.95 3.64 0.00 1.91 1.89 0.00 1.83 0.00 0.00 1.63 0.00 0.00 2.97 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.34 1.36 7.81 60 Q 8.59 4.06 0.00 2.05 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.78 6.59 0.00 0.00 0.00 0.00 0.00 2.35 2.37 0.00 61 S 8.44 4.85 0.00 3.86 3.73 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 62 L 8.29 4.29 0.00 1.62 1.56 0.92 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 0.00 0.00 0.00 0.00 0.00 0.00