NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- -1 M 4.4036 8.3044 120.3261 55.1264 33.3855 174.4028 0 D 4.3088 8.4031 118.5808 54.6615 41.7402 173.6258 1 S 4.5441 7.0445 116.0931 57.4156 65.9535 173.9486 2 K 5.0891 9.2840 131.8563 57.1603 31.1665 175.2533 3 R 3.2622 8.8097 110.7601 58.1980 26.5484 173.3734 4 T 3.3109 8.0125 110.7604 61.8213 67.0765 173.4921 5 R 3.9465 8.2306 124.9017 58.4555 30.1418 176.5426 6 Q 4.9153 7.5379 115.4220 54.2895 32.1169 173.1105 7 T 2.5088 8.2733 110.0510 61.6347 69.0468 170.5275 8 Y 5.0215 7.0410 118.6018 56.0553 42.3325 174.4422 9 T 4.8171 8.0571 110.7385 58.9562 73.4706 174.7682 10 R 3.8912 8.5612 120.1660 59.8860 29.8879 177.2964 11 Y 4.1659 8.1089 118.5077 60.8739 38.6865 177.5433 12 Q 3.1256 7.9139 120.1459 59.5148 29.1538 178.6847 13 T 3.8642 8.2675 116.8437 66.4470 68.3772 176.2936 14 L 3.9211 8.1706 122.5778 58.1648 42.1372 178.5756 15 E 3.8406 8.1517 119.4690 59.2253 29.4308 178.6167 16 L 3.6978 7.8363 119.2274 57.6629 41.4534 179.0650 17 E 4.2737 8.6229 119.6547 59.3109 29.4898 178.6732 18 K 4.1214 8.1647 116.0896 58.4861 33.0128 177.8937 19 E 4.1578 7.9761 121.1052 58.8315 29.0421 177.7739 20 F 3.8945 8.6119 121.4039 61.4101 39.2861 176.7580 21 H 4.3624 8.6507 113.3475 57.8539 28.3149 177.1902 22 F 4.4967 7.5465 123.9011 59.9814 40.2481 175.9484 23 N 4.9237 8.5278 119.4333 51.0308 39.8829 174.2713 24 R 2.6662 8.2130 119.6313 57.6565 29.6436 176.8499 25 Y 4.7401 7.8138 115.5681 55.7402 39.4571 175.3790 26 I 4.0863 8.2060 118.7805 60.1847 38.8839 176.6293 27 T 4.0608 8.1941 112.3703 61.6738 70.6823 175.4128 28 R 3.8966 8.5132 122.8721 59.4606 30.1185 178.5807 29 R 3.8184 8.0269 118.1095 59.7309 29.9975 178.2740 30 R 3.8681 8.2745 118.4657 59.3600 30.1028 178.4123 31 R 3.7623 8.4318 118.9393 59.2957 29.9453 178.5568 32 I 3.6220 8.2074 119.9541 64.6312 37.1353 177.3524 33 D 4.2836 8.3863 119.0759 57.4606 40.8649 177.8596 34 I 3.5424 8.2892 118.7284 64.4636 38.0402 177.8111 35 A 4.5920 8.2160 122.7574 54.5186 17.7648 178.8404 36 N 4.2636 8.4037 116.0263 56.5849 38.9608 177.1315 37 A 4.0196 8.3305 122.0815 55.0378 18.7425 178.5168 38 L 3.9484 7.9229 118.4339 57.3541 42.5555 175.7783 39 S 4.0815 8.1504 113.2554 58.4564 59.6606 168.6970 40 L 5.1024 7.3880 121.9688 52.3778 45.5900 175.1107 41 S 4.5419 8.4129 120.7078 58.0207 65.0187 175.1101 42 E 3.8826 8.7973 122.9966 59.8674 29.2162 179.6931 43 R 3.8870 7.9922 117.7866 59.5070 30.1903 178.0587 44 Q 4.0142 7.7274 119.1673 59.4940 29.1144 178.2739 45 I 3.8500 8.1372 121.1920 64.1233 37.0818 177.9800 46 K 3.8863 8.2560 120.5821 60.0025 31.9358 178.6856 47 I 3.7910 7.9637 119.6053 64.0405 36.9786 178.2024 48 W 4.0553 8.8737 129.4533 60.7489 30.4618 178.0977 49 F 4.2548 9.3742 118.1699 60.5493 38.1349 177.4678 50 Q 4.0492 8.6269 118.7652 59.1785 29.0670 177.8844 51 N 4.3251 8.4760 117.7925 56.3275 38.5424 176.9993 52 R 3.1712 7.8976 120.2629 59.9925 29.5818 178.9696 53 R 3.8570 6.6560 114.9625 58.6128 30.4845 177.9312 54 M 4.8138 8.1678 118.6485 55.0251 32.6847 175.1699 55 K 4.2595 8.0413 115.7774 59.2002 32.4743 176.6976 56 S 3.6445 7.7988 108.6952 58.0193 61.2984 172.1569 57 K 4.1639 7.3155 128.1318 57.2425 37.8465 175.8948 58 K 4.3019 7.8276 118.3684 56.0353 31.5200 175.7939 59 D 4.5687 7.0343 117.3367 54.8908 46.4014 174.7255 60 R 4.4823 7.4646 121.9511 55.3632 29.3765 178.7349 61 T 4.2587 7.2186 115.7973 60.0090 65.7667 170.7927 62 L 3.9133 8.0089 124.4391 55.6254 42.5020 176.4145 63 D 4.3911 9.4344 127.9848 55.8299 39.5348 173.5435 64 S 4.0113 8.6029 108.3223 58.2227 61.2783 173.2578 65 S 4.4152 8.0398 115.8923 57.3212 63.3684 172.3209 66 P 4.7631 0.0000 0.0000 61.5894 29.3044 176.1204 67 E 3.8243 8.3944 127.6077 58.1635 30.1715 176.3953 68 H 4.4134 7.4859 118.6799 55.9534 30.5676 174.1468 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 2.02 2.12 0.00 0.00 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.50 2.48 0.00 0 D 8.40 4.31 0.00 2.69 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 1 S 7.04 4.54 0.00 3.82 3.70 0.00 0.00 0.00 0.00 0.00 0.00 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 K 9.28 5.09 0.00 1.97 1.95 0.00 1.73 0.00 0.00 1.70 0.00 0.00 2.80 0.00 0.00 2.80 0.00 0.00 0.00 0.00 1.16 1.20 7.81 3 R 8.81 3.26 0.00 1.90 2.08 0.00 3.37 0.00 0.00 3.29 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.61 0.00 4 T 8.01 3.31 4.37 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 1.19 0.00 0.00 5 R 8.23 3.95 0.00 2.02 2.23 0.00 2.91 0.00 0.00 3.35 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.66 0.00 6 Q 7.54 4.92 0.00 2.01 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 6.27 0.00 0.00 0.00 0.00 0.00 2.29 2.28 0.00 7 T 8.27 2.51 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 1.05 0.00 0.00 8 Y 7.04 5.02 0.00 3.02 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 9 T 8.06 4.82 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 1.33 0.00 0.00 10 R 8.56 3.89 0.00 2.00 2.05 0.00 3.28 0.00 0.00 3.30 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 1.83 0.00 11 Y 8.11 4.17 0.00 3.14 2.99 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 0.00 0.00 0.00 12 Q 7.91 3.13 0.00 2.09 2.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 6.91 0.00 0.00 0.00 0.00 0.00 2.15 2.21 0.00 13 T 8.27 3.86 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 1.50 0.00 0.00 14 L 8.17 3.92 0.00 1.76 1.99 0.95 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 0.00 0.00 0.00 0.00 0.00 0.00 15 E 8.15 3.84 0.00 1.77 1.68 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 0.00 2.24 2.36 0.00 16 L 7.84 3.70 0.00 1.16 0.13 0.02 0.40 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 17 E 8.62 4.27 0.00 2.37 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 2.46 2.54 0.00 18 K 8.16 4.12 0.00 1.90 1.88 0.00 1.61 0.00 0.00 1.54 0.00 0.00 2.99 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.59 1.54 7.81 19 E 7.98 4.16 0.00 2.11 2.39 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 2.32 2.59 0.00 20 F 8.61 3.89 0.00 3.10 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 21 H 8.65 4.36 0.00 3.44 3.56 0.00 5.63 0.00 0.00 0.00 0.00 6.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 F 7.55 4.50 0.00 3.12 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 23 N 8.53 4.92 0.00 2.79 3.00 0.00 0.00 7.89 7.81 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 24 R 8.21 2.67 0.00 1.68 1.33 0.00 2.99 0.00 0.00 3.17 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 1.68 0.00 25 Y 7.81 4.74 0.00 3.02 2.85 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 0.00 0.00 0.00 0.00 26 I 8.21 4.09 1.74 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.92 0.03 0.93 0.00 0.00 27 T 8.19 4.06 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 1.23 0.00 0.00 28 R 8.51 3.90 0.00 1.89 1.95 0.00 3.19 0.00 0.00 3.25 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.76 0.00 29 R 8.03 3.82 0.00 1.95 1.92 0.00 3.28 0.00 0.00 3.25 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 1.77 0.00 30 R 8.27 3.87 0.00 1.96 1.90 0.00 3.30 0.00 0.00 3.09 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 1.65 0.00 31 R 8.43 3.76 0.00 1.89 1.82 0.00 2.82 0.00 0.00 3.01 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 1.33 0.00 32 I 8.21 3.62 2.06 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 1.48 0.64 0.90 0.00 0.00 33 D 8.39 4.28 0.00 2.74 2.86 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 34 I 8.29 3.54 1.96 0.00 0.00 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.38 1.38 0.85 0.00 0.00 35 A 8.22 4.59 1.36 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 0.00 0.00 0.00 36 N 8.40 4.26 0.00 2.86 2.95 0.00 0.00 6.95 8.21 0.00 0.00 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 A 8.33 4.02 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 38 L 7.92 3.95 0.00 1.62 1.69 0.73 0.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.99 0.00 0.00 0.00 0.00 0.00 0.00 39 S 8.15 4.08 0.00 4.12 4.19 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 40 L 7.39 5.10 0.00 1.65 1.39 1.10 1.15 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 41 S 8.41 4.54 0.00 4.05 3.99 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 0.00 0.00 0.00 42 E 8.80 3.88 0.00 2.02 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 0.00 2.37 2.37 0.00 43 R 7.99 3.89 0.00 1.86 1.97 0.00 3.39 0.00 0.00 3.30 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 1.67 0.00 44 Q 7.73 4.01 0.00 2.20 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.09 6.70 0.00 0.00 0.00 0.00 0.00 2.68 2.78 0.00 45 I 8.14 3.85 1.75 0.00 0.00 0.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.24 0.57 0.43 0.00 0.00 46 K 8.26 3.89 0.00 1.86 2.03 0.00 1.71 0.00 0.00 1.70 0.00 0.00 3.01 0.00 0.00 3.08 0.00 0.00 0.00 0.00 1.53 1.62 7.81 47 I 7.96 3.79 2.05 0.00 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 0.40 0.95 0.00 0.00 48 W 8.87 4.06 0.00 3.51 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 49 F 9.37 4.25 0.00 3.47 3.25 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 50 Q 8.63 4.05 0.00 2.28 2.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.36 7.22 0.00 0.00 0.00 0.00 0.00 2.43 2.48 0.00 51 N 8.48 4.33 0.00 2.86 2.53 0.00 0.00 6.85 7.18 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 52 R 7.90 3.17 0.00 1.01 0.98 0.00 2.21 0.00 0.00 2.25 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.50 0.54 0.00 53 R 6.66 3.86 0.00 1.82 1.95 0.00 3.30 0.00 0.00 3.25 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.91 1.81 0.00 54 M 8.17 4.81 0.00 1.88 1.89 0.00 0.00 0.00 0.00 0.00 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.44 2.77 0.00 55 K 8.04 4.26 0.00 1.45 1.40 0.00 1.34 0.00 0.00 1.38 0.00 0.00 2.73 0.00 0.00 2.50 0.00 0.00 0.00 0.00 1.16 1.21 7.81 56 S 7.80 3.64 0.00 3.90 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 57 K 7.32 4.16 0.00 1.61 1.66 0.00 1.76 0.00 0.00 1.59 0.00 0.00 2.95 0.00 0.00 2.72 0.00 0.00 0.00 0.00 1.22 1.28 7.81 58 K 7.83 4.30 0.00 1.61 1.55 0.00 1.73 0.00 0.00 1.45 0.00 0.00 2.96 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.34 1.39 7.81 59 D 7.03 4.57 0.00 2.66 2.44 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 0.00 60 R 7.46 4.48 0.00 2.01 1.85 0.00 3.23 0.00 0.00 3.12 7.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.57 0.00 61 T 7.22 4.26 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 62 L 8.01 3.91 0.00 1.69 1.57 0.90 1.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.89 0.00 0.00 0.00 0.00 0.00 0.00 63 D 9.43 4.39 0.00 2.75 2.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 S 8.60 4.01 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 65 S 8.04 4.42 0.00 3.96 3.97 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 66 P 0.00 4.76 0.00 2.28 2.27 0.00 3.70 0.00 0.00 3.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.08 1.96 0.00 67 E 8.39 3.82 0.00 1.96 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 2.23 2.25 0.00 68 H 7.49 4.41 0.00 3.47 3.29 0.00 5.84 0.00 0.00 0.00 0.00 6.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00