NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4422 8.1627 120.6068 55.4743 33.8740 173.5548 2 Q 4.7916 8.4871 126.9673 52.4458 32.1786 172.4720 3 I 4.5853 9.0133 119.7495 59.0923 42.4929 173.2643 4 F 5.5489 8.1196 120.5432 55.7770 41.9203 174.9524 5 V 4.5670 8.8307 123.6390 61.0725 33.6410 173.9604 6 K 4.7738 8.5664 130.9027 55.3932 33.4726 176.5560 7 T 4.6462 8.3964 117.4993 60.6852 69.9163 175.3033 8 L 4.2138 8.3448 122.9906 56.9382 42.3264 177.5886 9 T 4.2069 8.4614 112.8534 65.5607 69.2745 174.1997 10 G 3.5567 7.8055 114.3035 45.3765 0.0000 173.5653 11 K 3.8185 7.5722 122.3971 55.8890 32.7230 174.8039 12 T 4.9622 8.2419 121.3197 61.9741 71.7021 174.2800 13 I 4.3850 9.1707 128.0049 60.1348 37.5843 174.3016 14 T 5.0070 8.3401 117.2377 61.4106 69.8990 174.0315 15 L 4.8209 9.0473 124.0209 53.5280 47.2211 174.4108 16 E 4.8162 8.5684 119.6159 55.0885 30.7464 176.1820 17 V 4.5977 8.0916 116.7429 60.2647 36.4564 173.7044 18 E 4.5305 9.6796 122.8418 54.6994 30.9654 176.0475 19 P 4.3597 0.0000 0.0000 64.5021 31.5410 177.6736 20 S 4.5472 7.6926 111.2568 57.6428 64.0296 174.0629 21 D 4.3902 7.9596 123.3397 54.7445 40.9949 175.7926 22 T 4.5289 8.6379 114.4375 61.6788 69.8915 175.6192 23 I 3.6142 8.6429 127.8761 64.4937 36.9024 177.4828 24 E 4.0305 8.4194 119.5448 59.2090 29.2839 177.9296 25 N 4.6684 9.6344 115.3101 54.5953 38.9674 177.3457 26 V 3.6769 8.0809 120.6703 65.5691 31.5030 178.1308 27 K 4.0108 7.9931 117.9213 59.2186 31.8450 178.9922 28 A 3.9931 7.4082 118.8219 54.7913 18.3751 179.1957 29 K 4.0841 7.9566 117.8733 59.4504 32.2389 179.0757 30 I 3.8795 7.7575 119.9023 63.6278 36.8054 177.1745 31 Q 4.6062 7.8219 119.6719 56.3262 28.9817 175.4662 32 D 4.8577 7.8503 116.2145 54.2485 42.8253 176.0010 33 K 4.4633 8.0700 118.4272 56.4076 33.5163 176.1908 34 E 4.5175 7.9529 114.5815 55.0643 31.6842 176.8890 35 G 3.9232 8.4323 105.5738 45.0844 0.0000 173.3826 36 I 3.8499 7.4149 121.5555 60.2541 37.0259 174.0882 37 P 4.3903 0.0000 0.0000 61.6972 32.1337 175.8075 38 P 4.3209 0.0000 0.0000 65.8964 31.4223 177.9882 39 D 4.6176 8.0879 115.9811 54.7652 39.2498 176.1931 40 Q 4.7607 7.8622 118.6169 55.8653 30.1412 174.8463 41 Q 4.7446 7.9263 116.5323 54.4175 32.5710 175.9515 42 R 4.4412 8.2114 120.0282 55.3283 34.7343 174.2818 43 L 5.3443 8.5737 125.1712 52.6989 43.3373 175.4930 44 I 4.4574 8.2021 125.3598 60.1765 39.1618 175.1378 45 F 4.6523 8.8200 127.8432 56.4297 42.1734 174.2119 46 A 3.2176 9.2472 129.9311 53.2022 15.7897 176.9539 47 G 3.7979 8.9499 104.2290 47.4593 0.0000 174.2943 48 K 4.3725 7.6819 118.9205 54.0477 35.0923 174.9034 49 Q 4.3158 8.6157 124.7579 55.7614 28.8500 176.1294 50 L 3.7141 8.0502 126.0013 54.1789 41.1445 177.0878 51 E 4.1299 8.9593 123.6273 56.8078 29.9624 177.2114 52 D 4.5456 8.8256 119.3663 56.5445 41.3937 178.7676 53 G 3.7098 8.1328 105.4250 46.3751 0.0000 172.7296 54 R 4.6573 7.5225 119.4297 54.3944 33.0177 173.4345 55 T 5.8166 7.6220 106.2201 59.5426 71.3543 173.9686 56 L 4.1396 7.8012 118.9413 56.5299 42.3513 178.9640 57 S 4.3308 8.0918 115.3345 60.4470 63.5118 176.2867 58 D 4.2797 7.4591 119.3545 56.5989 40.5277 176.6857 59 Y 4.7655 7.6193 113.6261 56.9059 38.8060 174.8616 60 N 4.1789 7.9241 115.5749 54.3381 36.5948 175.5280 61 I 3.8354 7.7092 120.2390 61.1467 36.1670 176.3548 62 Q 4.3992 7.9741 127.5879 54.5337 30.9520 174.7921 63 K 3.8477 8.4204 120.8064 58.4877 32.6304 177.6861 64 E 3.3873 10.0948 124.0715 56.7904 27.3518 174.2330 65 S 4.5674 7.4957 115.5041 58.6986 64.0659 173.4318 66 T 4.9440 8.8839 122.1613 63.2165 69.3376 174.5009 67 L 5.2376 8.6626 128.5875 53.9775 45.0430 175.1180 68 H 5.2373 8.7661 114.5096 54.8614 33.4610 172.9742 69 L 4.6078 9.4081 124.9764 53.4359 40.4423 174.3679 70 V 4.2203 8.3861 124.2740 60.3785 33.1344 174.4809 71 L 4.1809 8.4586 129.0446 55.0171 41.8790 178.5738 72 R 4.2223 8.1496 125.2059 55.7621 27.5730 176.4379 73 L 4.2719 8.1013 121.8019 56.7315 42.9673 177.7145 74 R 3.7361 7.8636 114.9920 56.6647 30.3558 176.6756 75 G 4.0107 8.4828 111.1431 44.3774 0.0000 173.9039 76 G 3.7087 8.2551 106.9895 45.5969 0.0000 172.7239 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 4.44 0.00 2.32 1.98 0.00 0.00 0.00 0.00 0.00 -0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.51 2.48 0.00 2 Q 8.49 4.79 0.00 2.13 1.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.32 6.60 0.00 0.00 0.00 0.00 0.00 2.10 2.36 0.00 3 I 9.01 4.59 1.90 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 1.14 0.66 0.82 0.00 0.00 4 F 8.12 5.55 0.00 2.89 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 5 V 8.83 4.57 2.20 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 0.97 0.00 0.00 0.96 0.00 0.00 6 K 8.57 4.77 0.00 1.86 1.58 0.00 1.65 0.00 0.00 1.72 0.00 0.00 2.90 0.00 0.00 2.84 0.00 0.00 0.00 0.00 1.39 1.47 7.81 7 T 8.40 4.65 4.25 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 1.25 0.00 0.00 8 L 8.34 4.21 0.00 1.62 1.73 0.93 0.93 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 9 T 8.46 4.21 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 10 G 7.81 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 11 K 7.57 3.82 0.00 1.78 1.72 0.00 1.65 0.00 0.00 1.81 0.00 0.00 3.30 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.51 1.50 7.81 12 T 8.24 4.96 4.09 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 0.00 0.00 0.00 1.16 0.00 0.00 13 I 9.17 4.39 2.00 0.00 0.00 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.30 0.77 0.94 0.00 0.00 14 T 8.34 5.01 4.46 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 1.54 0.00 0.00 15 L 9.05 4.82 0.00 1.55 1.54 0.93 1.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.31 0.00 0.00 0.00 0.00 0.00 0.00 16 E 8.57 4.82 0.00 1.83 1.86 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 2.22 2.25 0.00 17 V 8.09 4.60 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 0.57 0.00 0.00 0.88 0.00 0.00 18 E 9.68 4.53 0.00 1.92 1.83 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 2.27 2.41 0.00 19 P 0.00 4.36 0.00 2.15 2.07 0.00 3.54 0.00 0.00 3.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.09 2.05 0.00 20 S 7.69 4.55 0.00 3.94 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 21 D 7.96 4.39 0.00 2.84 2.63 0.00 0.00 0.00 0.00 0.00 0.00 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 T 8.64 4.53 4.41 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 1.21 0.00 0.00 23 I 8.64 3.61 2.05 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 1.49 1.06 0.97 0.00 0.00 24 E 8.42 4.03 0.00 2.04 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 0.00 2.39 2.43 0.00 25 N 9.63 4.67 0.00 2.92 2.83 0.00 0.00 6.49 7.56 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 26 V 8.08 3.68 2.13 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 1.01 0.00 0.00 0.93 0.00 0.00 27 K 7.99 4.01 0.00 2.03 1.84 0.00 1.81 0.00 0.00 1.99 0.00 0.00 2.95 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.53 1.67 7.81 28 A 7.41 3.99 1.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 K 7.96 4.08 0.00 1.96 1.96 0.00 1.63 0.00 0.00 1.65 0.00 0.00 3.14 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.43 1.47 7.81 30 I 7.76 3.88 2.00 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 1.54 1.00 0.00 0.00 31 Q 7.82 4.61 0.00 2.18 2.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.19 6.69 0.00 0.00 0.00 0.00 0.00 2.37 2.36 0.00 32 D 7.85 4.86 0.00 2.60 2.63 0.00 0.00 0.00 0.00 0.00 0.00 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 8.07 4.46 0.00 1.70 1.81 0.00 1.74 0.00 0.00 1.72 0.00 0.00 2.91 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.34 1.44 7.81 34 E 7.95 4.52 0.00 2.01 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 2.24 2.37 0.00 35 G 8.43 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 0.00 0.00 0.00 36 I 7.41 3.85 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 0.90 0.92 0.00 0.00 37 P 0.00 4.39 0.00 2.18 1.97 0.00 3.60 0.00 0.00 4.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.11 2.08 0.00 38 P 0.00 4.32 0.00 2.22 2.31 0.00 3.70 0.00 0.00 4.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.07 1.95 0.00 39 D 8.09 4.62 0.00 2.81 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 40 Q 7.86 4.76 0.00 2.04 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.10 6.75 0.00 0.00 0.00 0.00 0.00 2.26 2.30 0.00 41 Q 7.93 4.74 0.00 2.06 1.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.19 6.62 0.00 0.00 0.00 0.00 0.00 2.28 2.54 0.00 42 R 8.21 4.44 0.00 2.00 1.79 0.00 3.26 0.00 0.00 3.17 7.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.76 0.00 43 L 8.57 5.34 0.00 1.57 1.62 0.91 1.09 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 44 I 8.20 4.46 1.89 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 1.24 1.41 0.89 0.00 0.00 45 F 8.82 4.65 0.00 2.94 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 46 A 9.25 3.22 0.96 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 0.00 0.00 0.00 0.00 0.00 0.00 47 G 8.95 3.80 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 0.00 0.00 0.00 48 K 7.68 4.37 0.00 1.81 1.74 0.00 1.53 0.00 0.00 1.73 0.00 0.00 3.18 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.32 1.23 7.81 49 Q 8.62 4.32 0.00 2.09 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.79 6.98 0.00 0.00 0.00 0.00 0.00 2.33 2.34 0.00 50 L 8.05 3.71 0.00 1.40 1.45 0.71 0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 0.00 0.00 0.00 0.00 0.00 0.00 51 E 8.96 4.13 0.00 1.99 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 2.39 2.51 0.00 52 D 8.83 4.55 0.00 2.80 2.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 G 8.13 3.71 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 54 R 7.52 4.66 0.00 2.04 1.70 0.00 3.16 0.00 0.00 3.14 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 1.44 0.00 55 T 7.62 5.82 4.30 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 1.26 0.00 0.00 56 L 7.80 4.14 0.00 1.87 1.84 0.97 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 0.00 0.00 0.00 0.00 0.00 0.00 57 S 8.09 4.33 0.00 3.86 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 58 D 7.46 4.28 0.00 2.42 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 0.00 0.00 0.00 0.00 59 Y 7.62 4.77 0.00 2.89 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 60 N 7.92 4.18 0.00 3.01 2.96 0.00 0.00 6.93 7.29 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 61 I 7.71 3.84 1.83 0.00 0.00 0.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.43 0.31 0.60 0.00 0.00 62 Q 7.97 4.40 0.00 2.12 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.89 7.10 0.00 0.00 0.00 0.00 0.00 2.42 2.59 0.00 63 K 8.42 3.85 0.00 1.65 1.68 0.00 1.87 0.00 0.00 1.65 0.00 0.00 3.05 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.38 1.47 7.81 64 E 10.09 3.39 0.00 2.08 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 2.22 2.01 0.00 65 S 7.50 4.57 0.00 3.78 4.01 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 0.00 0.00 0.00 66 T 8.88 4.94 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 1.28 0.00 0.00 67 L 8.66 5.24 0.00 1.70 1.71 0.97 0.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.12 0.00 0.00 0.00 0.00 0.00 0.00 68 H 8.77 5.24 0.00 3.23 3.17 0.00 5.77 0.00 0.00 0.00 0.00 6.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 L 9.41 4.61 0.00 1.56 1.60 0.97 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.26 0.00 0.00 0.00 0.00 0.00 0.00 70 V 8.39 4.22 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 0.91 0.00 0.00 0.94 0.00 0.00 71 L 8.46 4.18 0.00 1.58 1.63 0.93 1.04 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 72 R 8.15 4.22 0.00 1.72 1.90 0.00 3.32 0.00 0.00 3.23 7.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.76 0.00 73 L 8.10 4.27 0.00 1.63 1.71 0.92 0.99 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 74 R 7.86 3.74 0.00 1.79 1.92 0.00 3.36 0.00 0.00 3.23 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.62 0.00 75 G 8.48 4.01 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 0.00 0.00 0.00 0.00 0.00 0.00 76 G 8.26 3.71 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