NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4288 8.1627 118.3249 55.2262 33.5265 173.4457 2 Q 4.7621 8.2939 122.1334 53.1147 30.8031 172.8094 3 I 4.6150 9.1506 120.2893 58.9757 42.2330 173.5621 4 F 5.2863 8.5566 120.7030 55.6273 42.7238 174.9015 5 V 4.8040 9.2575 122.1042 61.3438 33.9887 174.2134 6 K 5.1165 9.1254 128.8783 55.1100 33.8797 176.7742 7 T 4.7725 8.9377 115.2700 60.8646 70.7108 175.4362 8 L 4.2673 8.0550 121.3726 55.9150 41.7507 177.8329 9 T 4.5045 7.2616 109.2607 61.3741 68.9467 174.6447 10 G 3.8305 8.5578 107.4395 47.0947 0.0000 173.4778 11 K 4.5811 8.1011 120.9726 54.4792 34.8429 174.6956 12 T 5.0229 8.6025 123.9736 62.1787 70.2902 173.8595 13 I 4.4541 9.0029 127.9254 60.0255 39.3372 174.7184 14 T 4.7999 8.5808 124.0545 62.3558 69.7765 174.2277 15 L 4.8832 8.7439 125.2235 52.8886 46.4989 175.3295 16 E 5.0147 8.7144 120.1951 54.9612 31.3550 175.6625 17 V 4.5759 8.8394 117.4023 59.6453 36.3210 174.6395 18 E 4.7409 9.6183 121.3481 53.9858 30.9333 176.1643 19 P 4.1420 0.0000 0.0000 65.1603 31.2384 177.4252 20 S 4.6595 7.7409 111.2034 57.7851 63.7939 173.9753 21 D 4.4194 8.1018 123.2507 54.7265 41.1074 176.4227 22 T 4.7315 8.1810 112.9817 60.9512 70.3480 175.6708 23 I 3.7566 8.5020 122.7656 64.2907 36.8835 178.4395 24 E 4.0280 8.1687 119.8997 58.8772 29.3251 178.2784 25 N 4.3389 7.9537 117.5796 56.3644 38.9044 177.1256 26 V 3.5667 7.6994 119.4345 65.7988 31.6505 178.0152 27 K 4.4588 8.2771 119.1198 58.9344 31.8980 179.1910 28 A 3.9887 8.1027 121.1249 55.0754 18.1912 179.8893 29 K 4.1244 8.2821 117.3223 59.6009 31.9086 179.6951 30 I 3.7102 8.0647 120.5847 64.2303 37.0129 178.1575 31 Q 4.4214 8.1704 121.8370 58.8630 28.6954 177.9187 32 D 4.3801 7.8573 118.3658 57.2520 40.9356 178.4382 33 K 4.2013 7.6969 117.9412 58.2961 32.7490 177.6309 34 E 4.5755 9.0847 116.5285 55.1841 30.6094 177.0995 35 G 3.8684 8.4398 107.1338 45.5164 0.0000 173.4869 36 I 4.0219 7.3988 121.4979 59.4720 37.7131 173.6921 37 P 4.3283 0.0000 0.0000 62.3427 32.0710 175.6764 38 P 4.2710 0.0000 0.0000 65.7707 31.5181 178.4707 39 D 4.3996 8.0665 116.8213 56.9433 40.9903 176.9152 40 Q 4.6109 8.1578 115.9532 55.2690 29.4039 174.5841 41 Q 5.0349 7.7578 118.2506 54.2805 31.3690 174.8377 42 R 4.8597 9.0262 122.0990 54.4604 33.6952 174.2943 43 L 5.1483 8.5367 123.7637 53.1699 44.4124 175.5337 44 I 5.1247 8.7133 123.1416 59.4897 41.3053 174.2189 45 F 5.2347 8.8060 127.6531 56.7744 42.4985 174.6256 46 A 3.2320 9.3975 129.3112 53.2113 15.8313 177.6886 47 G 3.9145 8.4439 106.3769 46.3255 0.0000 173.8118 48 K 4.5760 7.5686 120.5335 53.9871 34.9963 174.7092 49 Q 4.6154 8.4633 125.9121 56.0787 29.7601 175.0202 50 L 4.3652 8.7300 126.3492 53.6963 43.4871 175.8984 51 E 4.4530 9.1474 122.6189 55.2875 30.8162 177.1052 52 D 4.3938 9.1879 124.6199 57.4260 41.0462 178.4966 53 G 3.9683 8.0222 104.2931 45.5598 0.0000 173.3894 54 R 4.4545 7.9148 119.8960 54.7108 32.0089 175.7711 55 T 4.9064 7.9086 110.1059 60.2648 70.8484 175.7215 56 L 4.1925 8.6984 122.6778 58.1639 41.5371 180.2125 57 S 4.1551 7.7974 113.8099 61.5296 62.5939 176.2519 58 D 4.3148 7.7078 121.6135 56.5431 40.5044 177.2088 59 Y 4.6402 7.4485 114.6500 56.5466 38.5691 174.7484 60 N 4.1010 7.9614 117.3434 54.5697 37.8676 174.5350 61 I 3.6700 7.7462 118.0624 60.2490 37.2185 175.7711 62 Q 4.5432 8.1485 125.1137 53.0818 31.2039 175.0056 63 K 3.7794 8.3581 117.4324 59.0636 32.4291 176.2558 64 E 3.7184 9.1591 119.5072 57.4999 27.6302 174.8957 65 S 4.7088 7.5616 115.1743 58.6950 64.5700 173.1202 66 T 5.1920 8.6632 117.5371 62.0253 70.8862 173.7617 67 L 5.0786 9.2296 125.4297 53.3736 45.6132 174.9380 68 H 5.4900 9.2091 116.8643 54.0259 32.8495 172.6612 69 L 5.2465 8.7666 121.8853 53.5244 45.0508 175.7102 70 V 4.7847 8.8821 118.6452 59.5748 35.7718 174.4018 71 L 5.5610 8.4233 122.4329 52.9839 43.2746 176.6746 72 R 4.4432 8.5502 123.5629 54.7527 30.7491 174.4323 73 L 4.6069 8.2174 124.4652 53.3492 43.3560 175.7699 74 R 4.4242 8.1120 118.4381 57.0591 33.2942 177.0680 75 G 4.0865 7.5797 106.9752 45.4740 0.0000 173.7075 76 G 3.7373 8.3078 107.8312 46.3114 0.0000 173.3998 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 4.43 0.00 2.07 2.20 0.00 0.00 0.00 0.00 0.00 -0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.52 2.54 0.00 2 Q 8.29 4.76 0.00 2.38 1.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.30 6.74 0.00 0.00 0.00 0.00 0.00 1.83 2.18 0.00 3 I 9.15 4.61 1.80 0.00 0.00 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.08 0.52 0.75 0.00 0.00 4 F 8.56 5.29 0.00 3.04 3.00 0.00 0.00 0.00 0.00 0.00 0.00 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 9.26 4.80 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 1.00 0.00 0.00 0.93 0.00 0.00 6 K 9.13 5.12 0.00 1.84 1.77 0.00 1.71 0.00 0.00 1.73 0.00 0.00 3.09 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.40 1.52 7.81 7 T 8.94 4.77 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 8 L 8.05 4.27 0.00 1.70 1.74 0.89 0.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 0.00 0.00 0.00 0.00 0.00 0.00 9 T 7.26 4.50 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 8.56 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 0.00 0.00 0.00 11 K 8.10 4.58 0.00 1.84 1.65 0.00 1.63 0.00 0.00 1.66 0.00 0.00 2.90 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.33 1.39 7.81 12 T 8.60 5.02 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 1.27 0.00 0.00 13 I 9.00 4.45 1.90 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 1.25 0.97 0.93 0.00 0.00 14 T 8.58 4.80 4.31 0.00 0.00 0.00 0.00 0.00 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 15 L 8.74 4.88 0.00 1.46 1.44 0.89 0.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.24 0.00 0.00 0.00 0.00 0.00 0.00 16 E 8.71 5.01 0.00 1.78 1.82 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 2.17 2.21 0.00 17 V 8.84 4.58 2.14 0.00 0.00 0.00 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 0.91 0.00 0.00 18 E 9.62 4.74 0.00 1.92 1.81 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 2.22 2.21 0.00 19 P 0.00 4.14 0.00 2.18 2.30 0.00 3.64 0.00 0.00 3.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.05 1.95 0.00 20 S 7.74 4.66 0.00 3.96 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 21 D 8.10 4.42 0.00 2.78 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 8.18 4.73 4.45 0.00 0.00 0.00 0.00 0.00 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 8.50 3.76 2.07 0.00 0.00 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.83 1.72 0.93 0.00 0.00 24 E 8.17 4.03 0.00 2.29 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 2.31 2.36 0.00 25 N 7.95 4.34 0.00 2.90 2.78 0.00 0.00 6.70 7.60 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 26 V 7.70 3.57 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 1.07 0.00 0.00 0.90 0.00 0.00 27 K 8.28 4.46 0.00 2.08 1.84 0.00 1.74 0.00 0.00 1.93 0.00 0.00 3.06 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.64 1.49 7.81 28 A 8.10 3.99 1.38 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 0.00 0.00 29 K 8.28 4.12 0.00 1.93 1.85 0.00 1.65 0.00 0.00 1.63 0.00 0.00 2.93 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.45 1.81 7.81 30 I 8.06 3.71 2.12 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 0.84 0.92 0.00 0.00 31 Q 8.17 4.42 0.00 2.24 2.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.37 6.73 0.00 0.00 0.00 0.00 0.00 2.36 2.27 0.00 32 D 7.86 4.38 0.00 2.92 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 33 K 7.70 4.20 0.00 1.70 1.98 0.00 1.66 0.00 0.00 1.71 0.00 0.00 3.15 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.41 1.52 7.81 34 E 9.08 4.58 0.00 1.88 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 8.44 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 7.40 4.02 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 1.14 0.92 0.00 0.00 37 P 0.00 4.33 0.00 2.17 2.00 0.00 3.73 0.00 0.00 4.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.12 2.13 0.00 38 P 0.00 4.27 0.00 2.17 2.11 0.00 3.60 0.00 0.00 3.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.15 2.12 0.00 39 D 8.07 4.40 0.00 2.67 2.73 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 40 Q 8.16 4.61 0.00 2.20 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.07 6.79 0.00 0.00 0.00 0.00 0.00 2.33 2.28 0.00 41 Q 7.76 5.03 0.00 2.04 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.82 6.75 0.00 0.00 0.00 0.00 0.00 2.30 2.53 0.00 42 R 9.03 4.86 0.00 1.77 1.79 0.00 3.26 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 1.71 0.00 43 L 8.54 5.15 0.00 1.54 1.53 0.98 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 0.00 0.00 0.00 0.00 0.00 0.00 44 I 8.71 5.12 1.95 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 1.14 1.14 0.93 0.00 0.00 45 F 8.81 5.23 0.00 2.83 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 46 A 9.40 3.23 0.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 8.44 3.91 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 0.00 0.00 0.00 48 K 7.57 4.58 0.00 1.72 1.58 0.00 1.65 0.00 0.00 1.48 0.00 0.00 2.97 0.00 0.00 3.07 0.00 0.00 0.00 0.00 1.29 1.48 7.81 49 Q 8.46 4.62 0.00 2.10 1.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.67 6.61 0.00 0.00 0.00 0.00 0.00 2.33 2.38 0.00 50 L 8.73 4.37 0.00 1.54 1.46 0.41 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.81 0.00 0.00 0.00 0.00 0.00 0.00 51 E 9.15 4.45 0.00 2.18 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 2.35 2.38 0.00 52 D 9.19 4.39 0.00 2.72 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 8.02 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 54 R 7.91 4.45 0.00 1.80 1.67 0.00 3.09 0.00 0.00 2.91 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 1.56 0.00 55 T 7.91 4.91 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 1.22 0.00 0.00 56 L 8.70 4.19 0.00 1.82 1.69 0.89 1.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.89 0.00 0.00 0.00 0.00 0.00 0.00 57 S 7.80 4.16 0.00 4.01 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 0.00 58 D 7.71 4.31 0.00 2.32 2.40 0.00 0.00 0.00 0.00 0.00 0.00 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 7.45 4.64 0.00 3.10 3.02 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 60 N 7.96 4.10 0.00 2.92 3.03 0.00 0.00 7.10 7.93 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 61 I 7.75 3.67 1.75 0.00 0.00 0.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.30 0.40 0.54 0.00 0.00 62 Q 8.15 4.54 0.00 2.11 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.80 7.00 0.00 0.00 0.00 0.00 0.00 2.36 2.48 0.00 63 K 8.36 3.78 0.00 1.82 1.80 0.00 1.70 0.00 0.00 1.70 0.00 0.00 3.02 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.40 1.49 7.81 64 E 9.16 3.72 0.00 2.14 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 0.00 2.33 2.54 0.00 65 S 7.56 4.71 0.00 3.62 3.82 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 66 T 8.66 5.19 4.35 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 1.20 0.00 0.00 67 L 9.23 5.08 0.00 1.52 1.55 0.84 0.72 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 68 H 9.21 5.49 0.00 3.04 3.16 0.00 5.55 0.00 0.00 0.00 0.00 6.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 L 8.77 5.25 0.00 1.76 1.49 0.98 0.85 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 70 V 8.88 4.78 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 71 L 8.42 5.56 0.00 1.52 1.58 0.93 0.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 0.00 0.00 0.00 0.00 0.00 0.00 72 R 8.55 4.44 0.00 1.86 1.80 0.00 3.16 0.00 0.00 3.34 7.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.62 0.00 73 L 8.22 4.61 0.00 1.67 1.57 0.92 0.94 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 74 R 8.11 4.42 0.00 1.73 1.84 0.00 3.19 0.00 0.00 3.23 7.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 1.60 0.00 75 G 7.58 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 76 G 8.31 3.74 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 0.00 0.00 0.00