NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4129 8.1627 120.6046 55.4789 34.2190 173.4242 2 Q 4.8916 8.3322 125.6081 52.5722 31.6999 172.6366 3 I 4.5351 9.1239 119.8873 59.2364 42.4943 173.1247 4 F 5.4688 8.8183 119.6386 55.7055 43.3838 174.9900 5 V 4.8208 8.9932 120.6502 61.1198 34.3163 174.2385 6 K 4.5793 9.1876 131.3352 56.1279 33.6570 176.2437 7 T 4.7797 8.3279 117.2970 59.7246 71.4534 175.4762 8 L 4.0081 8.6081 121.3146 58.1578 41.5904 179.0721 9 T 3.9917 7.7709 106.4249 62.6760 69.0501 175.2035 10 G 3.9741 7.8595 110.6962 44.7417 0.0000 173.8250 11 K 4.0884 7.8741 122.6814 56.8964 33.1832 175.5223 12 T 5.0635 8.5179 123.8474 61.9971 70.6364 173.7053 13 I 4.6327 8.7154 127.3269 59.8916 39.6509 174.5923 14 T 5.1486 8.5421 115.9677 59.9881 70.8498 173.4889 15 L 4.8255 8.8062 124.5049 52.9170 45.9456 175.2514 16 E 4.8649 8.7061 121.7110 55.1959 30.7465 175.4473 17 V 4.6713 9.3542 118.3997 59.7122 36.4036 174.5426 18 E 4.7726 9.7989 120.3001 54.0603 32.6885 176.2919 19 P 4.4285 0.0000 0.0000 64.9462 31.5823 177.7921 20 S 4.5889 7.7847 110.6649 58.2349 63.9737 174.1861 21 D 4.5580 8.4181 123.5216 54.6248 41.3361 176.1133 22 T 4.7809 8.4899 114.0453 60.8355 71.5846 176.2546 23 I 3.7597 8.3946 122.9678 64.4651 37.0781 178.7022 24 E 4.0024 8.2055 118.2805 59.3252 29.2407 179.1165 25 N 4.3157 7.9051 117.2351 56.2215 38.5892 177.4875 26 V 3.5594 7.7553 119.6215 65.9998 31.6107 178.2621 27 K 4.2393 8.7129 119.6792 58.5384 31.8279 179.2947 28 A 4.0090 8.0014 121.4510 54.9945 18.2835 179.8594 29 K 3.9353 8.1941 117.1889 59.7303 32.1282 179.7156 30 I 3.7344 7.9592 120.2147 64.2758 36.9671 178.3515 31 Q 4.1851 8.1596 121.8419 58.7891 28.7288 177.7899 32 D 4.5159 8.0858 117.8273 56.6173 41.2418 177.3374 33 K 4.2404 7.9053 119.0481 57.7631 32.8509 177.3262 34 E 4.5738 8.6706 116.2175 55.1584 30.5519 176.9836 35 G 3.8701 8.3571 107.0740 45.7866 0.0000 173.1233 36 I 4.2524 7.3443 120.9606 58.7130 38.3549 173.6793 37 P 4.4130 0.0000 0.0000 61.9345 32.0372 175.7361 38 P 4.2696 0.0000 0.0000 65.6253 31.5260 178.4651 39 D 4.3947 8.1337 117.0316 56.8647 40.9600 176.9473 40 Q 4.3860 8.2579 116.2981 55.8493 29.2538 174.5060 41 Q 4.8072 7.7393 118.6696 54.4636 30.8936 174.7357 42 R 4.7617 8.9364 123.2533 54.3756 33.0756 174.6318 43 L 5.1821 8.5204 123.9934 53.0475 44.2375 175.4270 44 I 5.0074 8.8469 124.8592 59.6732 40.2212 174.5628 45 F 4.9153 9.2758 126.7026 57.4672 43.2290 173.8918 46 A 3.1666 8.5114 127.9811 53.3034 15.7811 177.5412 47 G 3.8948 8.9907 104.2859 46.2180 0.0000 173.3764 48 K 4.5207 7.4426 116.9731 55.2049 35.5856 174.4094 49 Q 4.6156 8.3510 121.2495 55.7362 29.8342 175.0682 50 L 4.2589 8.9921 126.7682 54.0094 43.3120 175.9264 51 E 4.5461 9.3174 122.3820 55.0567 31.2655 176.8413 52 D 4.4577 9.2110 124.3264 57.8576 40.9878 178.8825 53 G 3.8629 8.1139 103.6242 46.2628 0.0000 173.0818 54 R 4.5373 7.9131 119.5300 54.4936 32.3135 175.5951 55 T 4.9150 9.0356 110.6381 60.1047 70.7179 176.0655 56 L 3.9022 8.3660 121.5172 57.8590 42.0230 180.2959 57 S 4.1229 8.0953 114.8153 61.5985 62.8613 176.3525 58 D 4.2989 7.7494 118.7118 56.6347 40.5401 176.6630 59 Y 4.6315 7.2159 114.3044 56.7540 38.2945 174.8130 60 N 4.0831 7.8071 117.2382 54.4416 37.9569 174.6412 61 I 3.7227 7.8963 118.4447 60.3354 36.9942 176.1556 62 Q 4.4742 8.2867 126.2302 53.5561 30.7449 175.4310 63 K 4.1578 8.2593 117.6509 58.7794 32.6644 177.2161 64 E 3.9516 9.3964 120.4742 56.6915 28.4476 175.1056 65 S 4.5198 7.8068 115.9059 59.2405 64.2477 173.2765 66 T 5.2028 8.7876 119.3367 62.0663 70.3365 173.7173 67 L 4.9596 9.2053 126.7827 53.5991 44.6671 175.0563 68 H 5.2339 9.2739 119.8488 54.0831 31.1093 173.2526 69 L 5.1910 8.6430 125.7532 53.4644 43.5435 175.8872 70 V 4.6332 8.7103 118.8759 59.5926 35.6449 174.6328 71 L 5.1068 8.4793 122.4831 53.6596 43.7728 175.8658 72 R 4.7919 8.4618 122.7511 54.6610 33.2986 175.7869 73 L 4.2818 8.3692 118.0272 55.0945 41.8968 176.5415 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 4.41 0.00 2.22 1.95 0.00 0.00 0.00 0.00 0.00 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.50 2.46 0.00 2 Q 8.33 4.89 0.00 2.27 1.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.31 6.56 0.00 0.00 0.00 0.00 0.00 1.75 2.32 0.00 3 I 9.12 4.54 1.82 0.00 0.00 0.76 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 0.99 0.80 0.00 0.00 4 F 8.82 5.47 0.00 2.99 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 5 V 8.99 4.82 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 1.03 0.00 0.00 0.94 0.00 0.00 6 K 9.19 4.58 0.00 1.79 1.50 0.00 1.62 0.00 0.00 1.71 0.00 0.00 2.89 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.40 1.37 7.81 7 T 8.33 4.78 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 1.22 0.00 0.00 8 L 8.61 4.01 0.00 1.66 1.79 0.93 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.95 0.00 0.00 0.00 0.00 0.00 0.00 9 T 7.77 3.99 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 7.86 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 0.00 0.00 0.00 11 K 7.87 4.09 0.00 1.77 1.70 0.00 1.63 0.00 0.00 1.66 0.00 0.00 2.91 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.44 1.57 7.81 12 T 8.52 5.06 4.22 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 1.24 0.00 0.00 13 I 8.72 4.63 1.90 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 1.30 0.76 0.93 0.00 0.00 14 T 8.54 5.15 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 1.50 0.00 0.00 15 L 8.81 4.83 0.00 1.46 1.49 0.89 0.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.25 0.00 0.00 0.00 0.00 0.00 0.00 16 E 8.71 4.86 0.00 1.80 1.85 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 2.19 2.23 0.00 17 V 9.35 4.67 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 0.63 0.00 0.00 0.89 0.00 0.00 18 E 9.80 4.77 0.00 1.77 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 2.18 2.37 0.00 19 P 0.00 4.43 0.00 2.15 2.09 0.00 3.56 0.00 0.00 3.79 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 7.78 4.59 0.00 3.95 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 21 D 8.42 4.56 0.00 2.79 2.61 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 22 T 8.49 4.78 4.43 0.00 0.00 0.00 0.00 0.00 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 8.39 3.76 2.19 0.00 0.00 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.91 1.20 0.97 0.00 0.00 24 E 8.21 4.00 0.00 2.24 2.22 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 2.42 2.35 0.00 25 N 7.91 4.32 0.00 3.00 2.89 0.00 0.00 6.55 8.92 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 26 V 7.76 3.56 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 1.08 0.00 0.00 0.96 0.00 0.00 27 K 8.71 4.24 0.00 1.97 1.84 0.00 1.82 0.00 0.00 1.75 0.00 0.00 3.08 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.61 1.46 7.81 28 A 8.00 4.01 1.37 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 0.00 0.00 0.00 29 K 8.19 3.94 0.00 1.97 1.85 0.00 1.65 0.00 0.00 1.62 0.00 0.00 2.91 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.44 1.61 7.81 30 I 7.96 3.73 2.01 0.00 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 0.88 0.91 0.00 0.00 31 Q 8.16 4.19 0.00 2.27 2.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.15 6.79 0.00 0.00 0.00 0.00 0.00 2.35 2.22 0.00 32 D 8.09 4.52 0.00 2.79 2.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 K 7.91 4.24 0.00 1.88 1.80 0.00 1.83 0.00 0.00 1.71 0.00 0.00 3.01 0.00 0.00 3.09 0.00 0.00 0.00 0.00 1.40 1.46 7.81 34 E 8.67 4.57 0.00 2.08 1.96 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 2.26 2.44 0.00 35 G 8.36 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 0.00 0.00 0.00 36 I 7.34 4.25 1.87 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 1.23 0.91 0.00 0.00 37 P 0.00 4.41 0.00 2.17 1.97 0.00 3.61 0.00 0.00 3.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.11 2.11 0.00 38 P 0.00 4.27 0.00 2.17 2.11 0.00 3.60 0.00 0.00 3.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.11 2.12 0.00 39 D 8.13 4.39 0.00 2.65 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 40 Q 8.26 4.39 0.00 2.23 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.08 6.82 0.00 0.00 0.00 0.00 0.00 2.21 2.31 0.00 41 Q 7.74 4.81 0.00 2.13 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.93 6.75 0.00 0.00 0.00 0.00 0.00 2.31 2.52 0.00 42 R 8.94 4.76 0.00 1.92 1.81 0.00 3.09 0.00 0.00 3.17 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 1.57 0.00 43 L 8.52 5.18 0.00 1.55 1.53 0.90 0.85 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 8.85 5.01 1.90 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 1.10 0.70 0.93 0.00 0.00 45 F 9.28 4.92 0.00 3.02 2.70 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 46 A 8.51 3.17 1.02 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 47 G 8.99 3.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 7.44 4.52 0.00 1.92 1.88 0.00 1.42 0.00 0.00 1.65 0.00 0.00 3.05 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.58 1.43 7.81 49 Q 8.35 4.62 0.00 2.08 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.61 6.93 0.00 0.00 0.00 0.00 0.00 2.31 2.45 0.00 50 L 8.99 4.26 0.00 1.33 1.00 0.67 -0.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 0.00 0.00 0.00 0.00 0.00 0.00 51 E 9.32 4.55 0.00 2.03 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 2.33 2.42 0.00 52 D 9.21 4.46 0.00 2.76 2.77 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 0.00 0.00 0.00 53 G 8.11 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 0.00 0.00 0.00 54 R 7.91 4.54 0.00 2.04 1.60 0.00 3.20 0.00 0.00 3.40 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 1.50 0.00 55 T 9.04 4.91 4.39 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 1.25 0.00 0.00 56 L 8.37 3.90 0.00 1.72 1.69 0.85 1.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.07 0.00 0.00 0.00 0.00 0.00 0.00 57 S 8.10 4.12 0.00 3.89 3.89 0.00 0.00 0.00 0.00 0.00 0.00 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 7.75 4.30 0.00 2.46 2.38 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 59 Y 7.22 4.63 0.00 2.92 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 60 N 7.81 4.08 0.00 2.91 2.99 0.00 0.00 7.11 8.10 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 61 I 7.90 3.72 1.75 0.00 0.00 0.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.30 0.44 0.51 0.00 0.00 62 Q 8.29 4.47 0.00 2.14 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.81 6.96 0.00 0.00 0.00 0.00 0.00 2.54 2.47 0.00 63 K 8.26 4.16 0.00 1.83 1.80 0.00 1.68 0.00 0.00 1.71 0.00 0.00 3.04 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.42 1.49 7.81 64 E 9.40 3.95 0.00 2.16 2.35 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 2.40 2.71 0.00 65 S 7.81 4.52 0.00 3.77 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 66 T 8.79 5.20 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 1.22 0.00 0.00 67 L 9.21 4.96 0.00 1.78 1.60 0.76 0.79 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 68 H 9.27 5.23 0.00 3.12 3.24 0.00 5.77 0.00 0.00 0.00 0.00 6.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 L 8.64 5.19 0.00 1.63 1.68 1.00 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.39 0.00 0.00 0.00 0.00 0.00 0.00 70 V 8.71 4.63 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 0.69 0.00 0.00 0.94 0.00 0.00 71 L 8.48 5.11 0.00 1.52 1.58 0.92 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 0.00 0.00 0.00 0.00 0.00 0.00 72 R 8.46 4.79 0.00 1.76 1.82 0.00 3.25 0.00 0.00 3.37 7.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 1.57 0.00 73 L 8.37 4.28 0.00 1.67 1.55 0.92 0.77 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