NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.3276 8.1476 120.2488 54.9513 32.3189 173.5759 2 K 4.4212 7.3773 118.1921 54.4294 36.6985 175.2589 3 A 4.7917 9.2526 122.6871 50.4968 23.3997 176.6204 4 T 4.5017 8.0635 113.7138 60.8668 70.0633 172.3526 5 F 5.5522 9.1668 130.3032 56.3925 43.5790 173.8024 6 Q 4.6750 8.7091 116.0876 55.7563 30.7965 174.3515 7 V 4.4200 8.5781 122.4901 59.6713 30.7010 174.1983 8 P 4.3192 0.0000 0.0000 64.9071 31.2822 176.7495 9 S 4.6918 7.7258 113.2815 58.2443 63.1368 173.7400 10 I 4.1041 7.0034 122.9209 61.7749 39.7135 174.0809 11 T 3.1418 9.1930 107.4308 63.5255 64.0419 169.9238 12 C 4.7398 7.0787 118.5000 58.4716 34.7828 172.8266 13 N 4.7894 7.9889 119.0965 55.0159 39.2679 177.2059 14 H 4.2600 8.1460 117.2542 59.1489 28.6914 177.4207 15 C 4.1869 8.0262 118.1129 62.6712 27.9859 176.0811 16 V 3.6033 7.6578 119.4800 66.1359 31.2318 177.7279 17 D 4.3997 8.2444 118.7254 56.9638 40.4447 178.6922 18 K 3.9859 7.8177 120.1253 59.5339 32.1748 179.0635 19 I 3.8064 8.0952 120.3518 64.1633 36.9544 178.2012 20 E 3.8009 8.6674 120.0030 59.0321 29.0763 179.3608 21 K 4.0829 8.0057 118.0625 58.8481 32.0732 178.9496 22 F 4.2841 8.1520 117.9533 60.1454 39.2163 178.4916 23 V 3.8217 8.6038 116.8607 65.4060 31.3688 177.6378 24 G 4.1691 7.9444 105.5158 46.8162 0.0000 173.0378 25 E 4.4651 7.6501 119.4890 55.9930 30.8876 175.1893 26 I 4.4638 7.9600 131.7172 61.6309 37.7996 175.2141 27 E 3.8215 8.4803 113.6281 54.9261 28.5664 173.7817 28 G 4.6773 7.0744 115.7302 46.1738 0.0000 173.0482 29 V 4.7271 7.4311 120.1072 60.8378 33.3430 174.6891 30 S 4.3846 9.9834 123.9645 60.7319 63.1234 174.3110 31 F 4.1498 7.7626 117.6366 57.3719 42.6431 172.3199 32 I 4.5124 8.4948 127.7671 60.1184 38.2270 173.7835 33 D 5.0257 9.4989 131.0844 52.9535 42.9055 175.3374 34 V 4.9442 8.3323 123.8582 61.3204 35.3740 174.7863 35 S 4.5083 9.5480 122.0062 57.1278 65.7714 175.2656 36 V 3.5746 8.6389 125.1912 65.9438 31.7311 178.1265 37 E 4.0355 8.2234 117.3536 58.7208 29.4040 178.0396 38 K 4.2582 7.9593 115.7070 55.4919 33.4184 176.0617 39 K 3.8962 7.5572 116.8073 57.8308 29.7388 174.5452 40 S 4.9370 8.2431 113.1140 56.9789 68.1925 174.7037 41 V 4.7160 9.1535 120.8003 61.8054 34.9837 173.3631 42 V 4.6454 9.0064 128.5887 61.0731 34.0161 174.2506 43 V 4.9738 8.3018 127.6048 61.1571 34.6007 173.7733 44 E 4.9020 9.0453 126.9112 54.7260 31.5731 174.9693 45 F 5.2155 7.6576 117.2953 55.5264 40.9200 175.2924 46 D 4.7196 8.9050 121.9905 53.5118 42.5081 176.6459 47 A 4.1520 8.6326 121.7988 55.0202 18.4313 176.6347 48 P 4.6749 0.0000 0.0000 62.6080 31.5636 174.9845 49 A 4.7875 7.2302 122.1232 52.4443 22.0426 175.7943 50 T 3.1363 7.2444 102.7272 61.0197 70.6052 174.1369 51 Q 3.7904 7.6540 122.0165 58.3383 28.9639 177.7806 52 D 4.6428 7.7501 116.8765 55.1191 42.0387 178.1046 53 L 4.1549 8.5260 120.7864 57.1382 42.0860 178.8975 54 I 3.9348 7.5822 119.0284 63.7210 37.0418 178.5155 55 K 3.9408 7.6252 118.4337 59.3056 31.5691 178.9553 56 E 3.5254 7.9781 119.2790 58.5858 29.3591 178.5398 57 A 4.3339 7.8906 120.5438 54.5383 19.3901 179.4066 58 L 3.9414 8.4156 118.9915 58.7461 40.4882 179.4666 59 L 4.7211 8.5779 122.9659 58.3818 40.3596 178.9474 60 D 4.4294 7.6550 116.9867 56.2194 40.8306 178.1202 61 A 3.6227 7.7005 121.0059 52.9814 18.2565 177.8000 62 G 4.0094 6.9030 105.8411 45.5154 0.0000 173.3523 63 Q 4.6904 8.2329 120.4420 53.7470 31.7129 174.1489 64 E 4.9251 8.3331 120.8075 54.5878 32.4892 175.7220 65 V 4.4915 8.0209 121.4701 61.9453 34.5185 174.5383 66 V 3.8986 8.4248 119.5373 61.5978 31.5803 175.8468 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 8.15 4.33 0.00 1.96 1.97 0.00 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.52 2.49 0.00 2 K 7.38 4.42 0.00 1.63 1.57 0.00 1.45 0.00 0.00 1.63 0.00 0.00 2.82 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.17 1.40 7.81 3 A 9.25 4.79 1.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 T 8.06 4.50 4.15 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 1.22 0.00 0.00 5 F 9.17 5.55 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 6 Q 8.71 4.68 0.00 2.32 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.03 7.08 0.00 0.00 0.00 0.00 0.00 2.31 2.40 0.00 7 V 8.58 4.42 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 1.34 0.00 0.00 1.01 0.00 0.00 8 P 0.00 4.32 0.00 2.22 2.19 0.00 4.05 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 1.99 1.97 0.00 9 S 7.73 4.69 0.00 3.84 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 10 I 7.00 4.10 2.12 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 1.31 0.83 0.92 0.00 0.00 11 T 9.19 3.14 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 12 C 7.08 4.74 0.00 2.86 2.74 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 13 N 7.99 4.79 0.00 2.86 2.86 0.00 0.00 6.83 8.17 0.00 0.00 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 H 8.15 4.26 0.00 3.16 3.33 0.00 5.64 0.00 0.00 0.00 0.00 6.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 C 8.03 4.19 0.00 2.97 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 16 V 7.66 3.60 2.23 0.00 0.00 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 0.99 0.00 0.00 17 D 8.24 4.40 0.00 2.97 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 18 K 7.82 3.99 0.00 2.00 1.71 0.00 1.52 0.00 0.00 1.63 0.00 0.00 3.01 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.31 1.33 7.81 19 I 8.10 3.81 1.89 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 1.69 1.27 0.96 0.00 0.00 20 E 8.67 3.80 0.00 2.12 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 2.34 2.54 0.00 21 K 8.01 4.08 0.00 2.18 2.09 0.00 1.75 0.00 0.00 1.72 0.00 0.00 3.04 0.00 0.00 3.06 0.00 0.00 0.00 0.00 1.52 1.69 7.81 22 F 8.15 4.28 0.00 3.00 3.13 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 23 V 8.60 3.82 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 0.87 0.00 0.00 1.06 0.00 0.00 24 G 7.94 4.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 E 7.65 4.47 0.00 1.86 1.80 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 2.21 2.24 0.00 26 I 7.96 4.46 1.91 0.00 0.00 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.11 0.94 0.00 0.00 27 E 8.48 3.82 0.00 2.02 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 2.21 2.27 0.00 28 G 7.07 4.68 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 0.00 0.00 0.00 0.00 0.00 0.00 29 V 7.43 4.73 2.10 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 0.97 0.00 0.00 1.06 0.00 0.00 30 S 9.98 4.38 0.00 3.79 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 31 F 7.76 4.15 0.00 3.09 2.78 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 32 I 8.49 4.51 1.89 0.00 0.00 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 1.02 0.88 0.00 0.00 33 D 9.50 5.03 0.00 2.90 2.54 0.00 0.00 0.00 0.00 0.00 0.00 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 V 8.33 4.94 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 0.96 0.00 0.00 0.97 0.00 0.00 35 S 9.55 4.51 0.00 3.90 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 36 V 8.64 3.57 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 1.11 0.00 0.00 0.94 0.00 0.00 37 E 8.22 4.04 0.00 2.00 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 2.32 2.34 0.00 38 K 7.96 4.26 0.00 1.74 1.86 0.00 1.91 0.00 0.00 1.71 0.00 0.00 2.98 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.37 1.38 7.81 39 K 7.56 3.90 0.00 1.89 1.90 0.00 1.65 0.00 0.00 1.71 0.00 0.00 3.03 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.43 1.46 7.81 40 S 8.24 4.94 0.00 3.72 3.72 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 41 V 9.15 4.72 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.06 0.00 0.00 1.01 0.00 0.00 42 V 9.01 4.65 2.04 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 0.81 0.00 0.00 0.88 0.00 0.00 43 V 8.30 4.97 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 1.04 0.00 0.00 0.94 0.00 0.00 44 E 9.05 4.90 0.00 2.10 1.80 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 2.17 2.22 0.00 45 F 7.66 5.22 0.00 3.17 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 46 D 8.91 4.72 0.00 2.89 2.74 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 47 A 8.63 4.15 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 48 P 0.00 4.67 0.00 2.43 2.16 0.00 3.82 0.00 0.00 3.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.10 1.98 0.00 49 A 7.23 4.79 1.30 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 0.00 0.00 50 T 7.24 3.14 4.03 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 0.00 0.00 1.08 0.00 0.00 51 Q 7.65 3.79 0.00 2.13 2.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.08 7.04 0.00 0.00 0.00 0.00 0.00 3.06 2.57 0.00 52 D 7.75 4.64 0.00 2.62 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 53 L 8.53 4.15 0.00 1.80 1.66 0.88 0.63 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 54 I 7.58 3.93 2.06 0.00 0.00 1.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 0.86 1.08 0.00 0.00 55 K 7.63 3.94 0.00 1.89 1.76 0.00 1.44 0.00 0.00 1.40 0.00 0.00 2.70 0.00 0.00 2.60 0.00 0.00 0.00 0.00 1.28 1.21 7.81 56 E 7.98 3.53 0.00 2.20 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 2.44 2.32 0.00 57 A 7.89 4.33 1.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 L 8.42 3.94 0.00 1.91 2.09 0.93 0.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.08 0.00 0.00 0.00 0.00 0.00 0.00 59 L 8.58 4.72 0.00 1.86 2.00 0.90 0.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.15 0.00 0.00 0.00 0.00 0.00 0.00 60 D 7.65 4.43 0.00 2.90 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 61 A 7.70 3.62 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 G 6.90 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 63 Q 8.23 4.69 0.00 2.05 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.86 6.74 0.00 0.00 0.00 0.00 0.00 2.25 2.28 0.00 64 E 8.33 4.93 0.00 2.01 1.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.25 2.23 0.00 65 V 8.02 4.49 2.04 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 0.92 0.00 0.00 0.98 0.00 0.00 66 V 8.42 3.90 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 0.72 0.00 0.00 0.94 0.00 0.00