NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.2993 8.3044 120.3256 55.1565 33.3749 174.2559 2 Q 4.1663 8.4414 124.7163 54.6081 29.9321 172.7648 3 Y 4.6472 9.4179 124.2899 56.1021 40.9166 174.5490 4 K 4.6052 8.7103 123.9097 54.6206 33.8646 176.0864 5 V 4.2618 8.0946 122.8138 61.2429 34.1963 174.0060 6 I 4.0490 8.2964 128.3581 59.9987 37.5880 175.1300 7 L 4.4601 7.9945 125.5601 53.1382 43.3241 176.5296 8 N 4.5231 8.3178 122.4642 52.6752 39.8926 174.8792 9 G 3.9448 8.0600 117.9393 45.4234 0.0000 171.4752 10 K 4.2189 7.4503 120.4505 56.5970 33.6432 175.7526 11 T 4.6780 8.0374 116.8557 60.5556 70.8586 174.2899 12 L 4.7638 8.1534 126.9100 53.8710 39.7589 174.2738 13 K 4.6400 6.5878 118.1142 55.3088 40.3500 178.1268 14 G 4.7773 7.5662 121.6313 47.0799 0.0000 172.6654 15 E 4.3624 7.7083 121.6589 54.8285 28.4616 175.6999 16 T 3.8468 8.2634 117.9617 64.2556 67.4490 173.9479 17 T 3.5951 8.2112 118.5348 63.5539 66.9898 172.9295 18 T 4.5255 6.9906 109.6274 61.3269 71.4921 170.8015 19 E 4.6640 8.0639 119.0060 56.6676 33.2363 172.9924 20 A 4.5628 8.2991 122.0484 54.2593 26.3000 178.3288 21 V 3.9845 7.4075 110.2214 60.3533 30.6920 175.1198 22 D 4.7537 7.4485 120.0839 52.4277 44.6033 175.4855 23 A 3.8722 8.5160 127.3857 55.6049 18.4126 180.1713 24 A 3.9194 7.8972 118.3899 55.4075 18.3829 179.8421 25 T 3.8505 7.7123 114.0755 66.5760 68.5260 176.5035 26 F 4.1919 8.2975 122.5203 61.3308 39.3944 176.8267 27 E 3.9480 7.6330 117.6917 59.3566 29.2726 179.4364 28 K 3.9732 8.0834 119.2191 59.6012 32.3430 179.0354 29 V 3.5898 8.0905 118.8697 66.0458 31.4993 178.2008 30 V 3.7701 8.2868 118.4075 65.7773 31.3573 178.0126 31 K 4.0228 8.6026 119.7806 59.5873 31.6591 178.6591 32 Q 3.9998 8.6836 120.2815 59.0755 28.7528 177.9640 33 F 4.0579 8.4020 121.0320 61.4857 39.7463 176.8716 34 F 3.8101 8.0453 117.1174 59.9882 38.7377 177.4911 35 N 4.6743 8.5822 118.0634 55.7487 38.0739 176.7896 36 D 4.4851 7.4853 119.0690 56.0882 40.9303 177.2222 37 N 4.8399 8.3739 115.8060 51.8880 39.0102 174.7138 38 G 4.0241 8.3868 109.7473 46.6712 0.0000 173.9831 39 V 4.3603 7.3895 116.8076 61.0489 34.8065 173.8879 40 D 4.6359 8.4270 124.1888 52.8162 45.3554 173.5654 41 G 3.9615 8.3259 104.0979 44.7289 0.0000 173.1360 42 E 4.6089 8.1485 121.4814 54.3765 33.6485 174.8588 43 W 4.1812 8.7996 121.7698 56.8407 29.1475 175.9568 44 T 4.6823 8.1937 113.9016 59.6153 70.3969 174.0517 45 Y 4.2122 8.4435 121.7786 57.9170 38.6142 175.7407 46 D 4.6940 8.6017 123.3600 53.8142 41.7789 175.9549 47 D 4.4406 8.5065 121.0437 53.9590 41.3376 176.6608 48 A 4.1427 8.5995 126.6779 53.0920 18.9228 176.7953 49 T 4.7801 8.1845 116.7469 61.6642 72.6519 173.5335 50 K 4.7000 8.5519 122.7584 54.8687 34.8592 175.9068 51 T 4.6339 8.2424 118.6951 61.4937 71.5389 173.3566 52 F 4.2975 8.9169 128.3818 57.9328 39.9308 174.4538 53 T 4.3221 7.5707 125.0253 61.6154 69.5436 175.0359 54 V 3.8473 8.0721 126.1077 63.5988 31.7339 173.9152 55 T 4.5631 7.6312 118.7323 61.5134 76.3676 173.9146 56 E 4.1356 8.0632 126.4355 57.0983 29.4585 174.6069 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 1.72 2.10 0.00 0.00 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.50 2.44 0.00 2 Q 8.44 4.17 0.00 2.05 1.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.54 6.68 0.00 0.00 0.00 0.00 0.00 2.31 2.47 0.00 3 Y 9.42 4.65 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 4 K 8.71 4.61 0.00 1.77 1.76 0.00 1.72 0.00 0.00 1.65 0.00 0.00 2.99 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.39 1.42 7.81 5 V 8.09 4.26 1.78 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 0.77 0.00 0.00 1.05 0.00 0.00 6 I 8.30 4.05 1.82 0.00 0.00 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.38 0.66 0.86 0.00 0.00 7 L 7.99 4.46 0.00 1.23 1.42 0.39 1.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.34 0.00 0.00 0.00 0.00 0.00 0.00 8 N 8.32 4.52 0.00 2.57 2.66 0.00 0.00 7.18 7.96 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 9 G 8.06 3.94 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 0.00 0.00 0.00 10 K 7.45 4.22 0.00 1.82 1.70 0.00 1.72 0.00 0.00 1.62 0.00 0.00 2.91 0.00 0.00 2.85 0.00 0.00 0.00 0.00 1.41 1.41 7.81 11 T 8.04 4.68 4.23 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 1.20 0.00 0.00 12 L 8.15 4.76 0.00 1.70 1.61 0.91 0.38 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 13 K 6.59 4.64 0.00 1.71 1.66 0.00 1.89 0.00 0.00 1.70 0.00 0.00 2.79 0.00 0.00 3.09 0.00 0.00 0.00 0.00 1.34 1.37 7.81 14 G 7.57 4.78 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 E 7.71 4.36 0.00 1.96 1.93 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 2.25 2.28 0.00 16 T 8.26 3.85 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 17 T 8.21 3.60 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 18 T 6.99 4.53 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 19 E 8.06 4.66 0.00 1.91 1.87 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 2.19 2.27 0.00 20 A 8.30 4.56 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 21 V 7.41 3.98 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 0.90 0.00 0.00 0.91 0.00 0.00 22 D 7.45 4.75 0.00 2.69 2.50 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 23 A 8.52 3.87 1.24 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 0.00 0.00 0.00 24 A 7.90 3.92 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 25 T 7.71 3.85 4.53 0.00 0.00 0.00 0.00 0.00 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 26 F 8.30 4.19 0.00 2.97 2.91 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 0.00 0.00 0.00 27 E 7.63 3.95 0.00 2.04 1.97 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 1.47 1.75 0.00 28 K 8.08 3.97 0.00 1.92 1.82 0.00 1.65 0.00 0.00 1.59 0.00 0.00 2.93 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.46 1.48 7.81 29 V 8.09 3.59 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 0.90 0.00 0.00 0.95 0.00 0.00 30 V 8.29 3.77 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 1.19 0.00 0.00 -0.49 0.00 0.00 31 K 8.60 4.02 0.00 2.13 2.03 0.00 1.82 0.00 0.00 1.66 0.00 0.00 3.06 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.62 1.45 7.81 32 Q 8.68 4.00 0.00 2.26 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.21 6.60 0.00 0.00 0.00 0.00 0.00 2.38 2.44 0.00 33 F 8.40 4.06 0.00 2.73 3.10 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 34 F 8.05 3.81 0.00 3.15 2.80 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 35 N 8.58 4.67 0.00 2.89 2.87 0.00 0.00 6.85 7.92 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 36 D 7.49 4.49 0.00 2.54 2.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 N 8.37 4.84 0.00 2.75 2.81 0.00 0.00 6.97 6.98 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 38 G 8.39 4.02 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 0.00 0.00 0.00 0.00 0.00 0.00 39 V 7.39 4.36 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 0.92 0.00 0.00 0.92 0.00 0.00 40 D 8.43 4.64 0.00 2.60 2.50 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 41 G 8.33 3.96 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 0.00 42 E 8.15 4.61 0.00 1.91 1.84 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 2.23 2.32 0.00 43 W 8.80 4.18 0.00 3.21 3.08 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 0.00 0.00 0.00 44 T 8.19 4.68 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 45 Y 8.44 4.21 0.00 3.06 2.96 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 46 D 8.60 4.69 0.00 2.74 2.67 0.00 0.00 0.00 0.00 0.00 0.00 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 D 8.51 4.44 0.00 2.70 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 48 A 8.60 4.14 1.25 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 0.00 0.00 49 T 8.18 4.78 4.26 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 1.23 0.00 0.00 50 K 8.55 4.70 0.00 1.73 1.72 0.00 1.72 0.00 0.00 1.73 0.00 0.00 2.83 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.34 1.43 7.81 51 T 8.24 4.63 4.26 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 1.24 0.00 0.00 52 F 8.92 4.30 0.00 2.96 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 53 T 7.57 4.32 4.02 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 0.00 0.00 1.12 0.00 0.00 54 V 8.07 3.85 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 0.87 0.00 0.00 1.04 0.00 0.00 55 T 7.63 4.56 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 1.18 0.00 0.00 56 E 8.06 4.14 0.00 2.14 1.97 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 2.25 2.32 0.00