NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.3361 8.3001 120.3219 55.2083 34.1934 175.9515 2 A 3.8668 7.4590 119.8313 51.0035 19.3385 174.8198 3 T 4.5095 9.3123 117.3212 60.2982 70.3428 174.0815 4 A 4.3962 8.5815 124.4330 55.3110 17.9059 179.2168 5 D 4.3747 8.1881 116.1803 57.4943 41.3225 178.0035 6 D 4.3040 8.2403 119.6690 57.0346 40.8344 178.5742 7 F 4.2733 8.3105 118.0026 60.6154 38.7348 177.6677 8 K 4.1083 8.0779 117.2598 59.0602 31.9337 178.9737 9 L 4.0365 7.5472 120.6965 58.1114 41.8764 178.8129 10 I 3.7262 8.2796 119.2321 63.8516 37.9051 178.0153 11 R 4.1363 8.2229 117.3101 59.1140 29.3315 178.3042 12 D 4.3851 7.8745 119.0380 57.2198 41.1751 178.1401 13 I 3.7783 7.4834 119.0518 64.8589 37.0210 178.1159 14 H 4.2593 8.0457 116.4350 58.8862 28.5184 177.7603 15 S 4.2589 8.0715 115.5038 60.8080 62.6832 175.6500 16 T 4.4571 7.3001 117.0464 63.0597 68.5747 174.9476 17 G 4.0319 8.3557 110.1078 44.6510 0.0000 174.4258 18 G 3.8737 7.8940 110.4459 45.2947 0.0000 173.9662 19 R 5.1080 7.6931 117.3906 54.5002 32.9087 176.4714 20 R 4.5678 9.5017 122.6727 55.0665 33.2773 173.5023 21 Q 4.8655 8.6152 125.4115 54.8252 30.2240 175.1271 22 V 3.9477 8.3617 123.6770 60.7966 33.9861 175.7553 23 F 4.7676 8.4473 126.8136 58.1774 39.8266 176.5652 24 G 4.0661 8.4525 108.3713 45.2220 0.0000 172.0957 25 S 3.8037 8.1320 119.0024 58.4657 61.7728 172.1582 26 R 4.0447 8.4219 117.5930 60.0391 29.4407 178.6249 27 E 4.0786 8.1785 117.5971 59.3288 29.8076 178.4303 28 Q 4.1092 8.2113 119.0492 58.0144 29.0395 177.8512 29 K 3.9417 7.7313 120.4827 59.2387 32.2154 177.3065 30 P 4.1632 0.0000 0.0000 65.5563 31.1845 178.5084 31 F 3.6153 8.0344 117.7029 60.3103 38.8968 177.3059 32 E 4.2849 8.3302 117.0912 59.2108 29.4604 178.5590 33 D 4.2443 8.4121 119.7548 57.2034 41.2307 178.1804 34 L 3.6813 7.8468 119.5214 57.3282 41.6277 179.6233 35 V 4.3961 7.5477 119.5272 65.6527 31.2717 177.5737 36 D 4.3413 7.9414 116.7536 57.3093 41.1444 177.8966 37 L 4.0723 7.6631 118.3258 55.7843 41.5729 178.1062 38 G 4.0934 7.7658 106.1657 45.0751 0.0000 174.0264 39 W 4.7862 9.0931 121.9004 57.7567 30.6827 176.3211 40 L 5.0914 7.9315 117.7011 52.7430 45.5884 175.6916 41 K 4.8699 8.9437 121.3600 54.9595 35.5402 175.3234 42 R 4.2157 8.7081 124.8369 54.7980 29.1526 176.1813 43 S 4.2373 8.5952 120.8094 60.2864 63.9502 175.6241 44 S 4.2363 7.4514 122.4061 57.7339 60.9277 172.5749 45 V 3.9808 7.7284 126.0568 61.1750 29.8897 174.8046 46 D 4.9022 7.8275 124.7925 52.2797 42.8088 177.8272 47 S 4.1355 8.4199 116.1807 60.2505 62.8791 175.6322 48 R 4.2172 7.0432 120.6465 57.0831 30.5807 175.2595 49 A 4.8998 7.3042 118.9310 50.5144 22.4117 175.1520 50 T 4.0587 8.8108 120.6780 63.6992 69.8596 173.5882 51 H 4.7278 9.1171 124.8044 55.2064 30.1391 173.8291 52 Y 4.8656 8.9494 122.2698 56.4042 40.2973 174.7376 53 Q 5.2274 9.0679 124.7323 53.7676 32.5861 174.6417 54 I 4.2361 8.3174 119.5765 61.5967 38.5675 175.9497 55 T 4.6474 8.1139 114.8993 60.4209 71.5574 174.5602 56 E 4.0267 8.6337 119.2369 59.7506 29.4172 179.3273 57 R 3.9059 8.0058 117.9456 59.2061 30.0983 179.1822 58 G 3.6653 8.0634 106.7124 47.3235 0.0000 175.9833 59 T 3.9063 7.8069 118.0982 66.5381 68.5079 176.9364 60 S 4.0149 8.3211 115.2810 61.1821 62.1382 176.0683 61 A 3.7683 7.7751 122.9996 54.6798 17.8953 179.1436 62 A 4.0424 7.1930 118.9618 55.0228 18.5640 179.3337 63 L 4.0745 7.6363 117.7731 56.3691 42.2499 177.2009 64 R 3.9976 7.2632 119.9350 56.3185 30.3544 176.3058 65 S 4.0668 8.2942 120.4560 58.9995 63.9104 173.8558 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 4.34 0.00 1.90 2.02 0.00 0.00 0.00 0.00 0.00 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.46 2.50 0.00 2 A 7.46 3.87 0.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 T 9.31 4.51 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 1.37 0.00 0.00 4 A 8.58 4.40 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 5 D 8.19 4.37 0.00 2.83 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 6 D 8.24 4.30 0.00 2.77 2.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 F 8.31 4.27 0.00 3.34 3.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 K 8.08 4.11 0.00 1.99 1.91 0.00 1.74 0.00 0.00 1.66 0.00 0.00 3.00 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.53 1.76 7.81 9 L 7.55 4.04 0.00 1.69 1.65 0.37 -0.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 0.00 0.00 0.00 0.00 0.00 0.00 10 I 8.28 3.73 2.07 0.00 0.00 0.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 1.15 0.92 0.00 0.00 11 R 8.22 4.14 0.00 2.12 2.29 0.00 2.86 0.00 0.00 3.15 7.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.85 1.67 0.00 12 D 7.87 4.39 0.00 2.92 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 13 I 7.48 3.78 1.91 0.00 0.00 0.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 0.92 0.99 0.00 0.00 14 H 8.05 4.26 0.00 3.34 3.35 0.00 5.62 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 S 8.07 4.26 0.00 4.01 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 16 T 7.30 4.46 4.52 0.00 0.00 0.00 0.00 0.00 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 17 G 8.36 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 0.00 0.00 0.00 0.00 18 G 7.89 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 19 R 7.69 5.11 0.00 1.71 1.88 0.00 3.18 0.00 0.00 3.17 7.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.61 0.00 20 R 9.50 4.57 0.00 1.96 1.95 0.00 3.15 0.00 0.00 3.29 7.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.87 1.65 0.00 21 Q 8.62 4.87 0.00 1.66 1.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.33 0.00 0.00 0.00 0.00 0.00 2.10 2.04 0.00 22 V 8.36 3.95 1.71 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 0.80 0.00 0.00 -0.44 0.00 0.00 23 F 8.45 4.77 0.00 3.06 3.07 0.00 0.00 0.00 0.00 0.00 0.00 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 G 8.45 4.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 S 8.13 3.80 0.00 4.37 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 26 R 8.42 4.04 0.00 1.88 2.01 0.00 3.14 0.00 0.00 3.35 7.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 1.74 0.00 27 E 8.18 4.08 0.00 2.11 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 0.00 2.38 2.49 0.00 28 Q 8.21 4.11 0.00 2.24 2.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.52 6.82 0.00 0.00 0.00 0.00 0.00 2.54 2.51 0.00 29 K 7.73 3.94 0.00 1.92 1.87 0.00 1.78 0.00 0.00 1.73 0.00 0.00 2.99 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.67 1.63 7.81 30 P 0.00 4.16 0.00 2.01 2.21 0.00 3.82 0.00 0.00 3.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.25 2.06 0.00 31 F 8.03 3.62 0.00 2.83 1.57 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 32 E 8.33 4.28 0.00 2.34 2.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.63 2.45 0.00 33 D 8.41 4.24 0.00 2.83 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 34 L 7.85 3.68 0.00 1.83 1.70 0.78 0.23 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 35 V 7.55 4.40 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 1.34 0.00 0.00 1.38 0.00 0.00 36 D 7.94 4.34 0.00 2.67 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 37 L 7.66 4.07 0.00 1.21 1.07 0.18 0.66 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 38 G 7.77 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 0.00 0.00 0.00 0.00 39 W 9.09 4.79 0.00 3.27 3.12 0.00 0.00 0.00 0.00 0.00 0.00 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 7.93 5.09 0.00 1.76 1.80 0.85 0.92 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 41 K 8.94 4.87 0.00 1.85 1.65 0.00 1.65 0.00 0.00 1.72 0.00 0.00 2.91 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.34 1.40 7.81 42 R 8.71 4.22 0.00 1.48 1.28 0.00 2.69 0.00 0.00 2.25 6.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.45 0.00 43 S 8.60 4.24 0.00 3.83 3.81 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 44 S 7.45 4.24 0.00 3.72 3.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 V 7.73 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 0.89 0.00 0.00 46 D 7.83 4.90 0.00 2.73 2.55 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 47 S 8.42 4.14 0.00 3.87 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 48 R 7.04 4.22 0.00 1.77 1.92 0.00 3.14 0.00 0.00 3.19 7.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.66 0.00 49 A 7.30 4.90 0.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 8.81 4.06 4.11 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 0.00 0.00 0.00 0.74 0.00 0.00 51 H 9.12 4.73 0.00 2.93 3.18 0.00 5.59 0.00 0.00 0.00 0.00 6.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 Y 8.95 4.87 0.00 3.21 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 53 Q 9.07 5.23 0.00 2.10 1.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.19 6.99 0.00 0.00 0.00 0.00 0.00 2.25 2.28 0.00 54 I 8.32 4.24 1.83 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 1.45 0.71 0.69 0.00 0.00 55 T 8.11 4.65 4.29 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 1.31 0.00 0.00 56 E 8.63 4.03 0.00 2.04 2.02 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 2.40 2.40 0.00 57 R 8.01 3.91 0.00 2.14 1.95 0.00 3.41 0.00 0.00 3.57 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 1.75 0.00 58 G 8.06 3.67 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 0.00 0.00 0.00 59 T 7.81 3.91 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 1.17 0.00 0.00 60 S 8.32 4.01 0.00 3.85 3.83 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 61 A 7.78 3.77 -0.01 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 62 A 7.19 4.04 1.11 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 0.00 0.00 0.00 0.00 0.00 0.00 63 L 7.64 4.07 0.00 1.58 1.79 0.88 0.73 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 64 R 7.26 4.00 0.00 1.93 2.10 0.00 3.28 0.00 0.00 3.20 7.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.39 0.00 65 S 8.29 4.07 0.00 3.79 3.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00