NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4356 8.1633 120.3494 55.1540 34.3787 177.0901 2 K 4.8385 8.0266 119.3561 57.7412 31.7666 176.6265 3 L 3.9032 8.4792 123.0015 58.1981 42.6137 178.4141 4 S 4.1057 8.1488 114.4168 62.5584 62.7059 175.9458 5 E 4.0547 8.2563 120.7719 59.3680 29.1336 179.1544 6 V 4.3661 8.1973 119.5642 65.6892 31.8505 178.1488 7 R 3.8340 8.2195 118.6756 59.7965 29.7756 178.3820 8 K 4.0356 7.8017 116.7413 59.8019 32.1503 179.2841 9 Q 4.7660 7.8441 118.7812 57.9369 28.2731 178.5496 10 L 4.1878 8.0245 119.6550 57.1420 42.2206 178.5607 11 E 4.1355 8.0446 116.7179 58.7244 29.8197 178.3447 12 E 4.1108 8.5684 119.9008 58.4975 29.7256 177.3731 13 A 4.2873 7.9558 122.3615 52.8675 18.2056 178.3375 14 R 4.6463 7.8941 116.2888 56.5499 29.9441 178.0671 15 K 3.8148 7.4745 117.2888 57.6916 32.4050 176.1191 16 L 4.5819 7.6661 116.9965 53.6996 43.1680 175.5190 17 S 5.3944 7.6671 116.3912 58.6118 64.2698 174.0983 18 P 4.2342 0.0000 0.0000 65.6429 31.3489 179.0043 19 V 3.6133 7.6615 116.6292 66.0130 31.5355 177.8171 20 E 4.0346 7.6861 118.5197 58.6995 29.3168 178.6470 21 L 4.0442 9.3281 120.8880 58.3942 42.0280 178.9490 22 E 3.9082 8.1547 117.9516 59.3777 29.5948 179.3105 23 K 3.8550 8.2929 118.8206 59.6555 32.0954 179.1087 24 L 3.9592 8.6079 121.0672 57.9770 41.9770 179.0245 25 V 3.5389 8.3269 118.5042 66.2500 31.5488 177.9022 26 R 3.9264 8.3120 118.0876 59.6561 29.9202 178.7955 27 E 3.8926 7.9868 117.4253 59.5145 29.6256 179.4566 28 K 3.9394 8.3521 118.6151 59.3583 32.0617 179.6413 29 K 3.9155 8.6627 119.1242 59.4443 32.0253 179.2044 30 R 3.8423 7.9041 118.8711 59.6179 30.0133 178.2778 31 E 4.0138 8.2704 118.2557 59.2219 29.2842 179.2859 32 L 3.9006 7.7689 120.3124 58.2618 42.2517 178.6649 33 M 4.0404 8.0264 118.0634 58.8297 32.1351 177.4968 34 E 3.9615 8.6720 119.7278 59.4657 29.4966 178.6298 35 L 4.0474 7.8725 120.4589 58.1429 42.3553 179.1822 36 R 4.0457 8.5426 116.3516 59.0660 28.8950 178.7160 37 F 3.9370 8.9747 119.3066 60.5989 38.6958 177.3560 38 Q 3.8622 7.8191 116.2181 58.2517 28.6854 177.9741 39 A 4.3090 8.6173 124.1608 54.2633 18.1174 179.8357 40 S 4.0770 7.9476 112.7661 61.4735 63.3198 176.4796 41 I 3.8269 7.0958 114.9144 61.9192 37.2963 176.5964 42 G 4.2878 7.6651 114.7916 46.1538 0.0000 176.0690 43 Q 4.4242 7.5515 118.3219 54.9915 28.8524 176.8920 44 L 4.5220 7.5618 112.6964 52.4768 43.4301 175.5325 45 S 4.5976 7.8460 111.8174 57.4189 65.2501 172.9305 46 Q 4.4189 7.9361 121.4917 54.6084 30.2642 176.6322 47 N 4.3009 7.0442 124.5184 53.7471 41.4400 175.8985 48 H 4.1692 7.8532 116.5937 58.0641 28.7990 177.4034 49 K 3.7105 7.9139 121.4357 60.0005 31.8214 178.3707 50 I 3.7185 8.0149 120.2622 64.3803 36.9779 178.5579 51 R 3.9215 7.8966 116.2311 59.5925 29.2546 178.4860 52 D 4.3178 8.0923 119.5242 57.1346 40.8451 178.5020 53 L 3.9942 8.0365 120.8654 57.7085 41.8965 179.1377 54 K 3.9558 8.6053 118.9847 59.7431 32.1318 179.6608 55 R 3.9818 8.2385 118.2260 58.7427 29.7863 178.7024 56 Q 3.9469 8.1746 119.8735 59.5291 28.9272 178.6872 57 I 3.6765 7.8523 120.2127 64.3137 37.2347 178.0614 58 A 3.9947 7.6838 121.6229 55.3978 18.0662 179.9988 59 R 3.9366 7.6476 112.5443 59.1406 29.5040 178.6718 60 L 4.1029 7.4916 118.9657 57.7177 41.7845 178.9749 61 L 4.0520 7.9717 118.8708 57.9643 41.9534 177.4082 62 T 4.2720 7.4739 119.1585 63.7469 68.6861 174.2340 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 4.44 0.00 2.03 2.13 0.00 0.00 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.56 2.52 0.00 2 K 8.03 4.84 0.00 1.97 1.87 0.00 1.90 0.00 0.00 1.75 0.00 0.00 3.04 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.54 1.48 7.81 3 L 8.48 3.90 0.00 1.67 1.63 0.92 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 0.00 0.00 0.00 0.00 0.00 0.00 4 S 8.15 4.11 0.00 3.90 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 5 E 8.26 4.05 0.00 2.15 1.91 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 2.40 2.53 0.00 6 V 8.20 4.37 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 1.07 0.00 0.00 1.04 0.00 0.00 7 R 8.22 3.83 0.00 2.02 1.91 0.00 3.21 0.00 0.00 3.17 7.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.74 0.00 8 K 7.80 4.04 0.00 1.94 1.86 0.00 1.72 0.00 0.00 1.65 0.00 0.00 2.96 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.46 1.64 7.81 9 Q 7.84 4.77 0.00 2.29 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.33 6.73 0.00 0.00 0.00 0.00 0.00 2.38 2.52 0.00 10 L 8.02 4.19 0.00 1.62 1.71 0.92 0.95 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 11 E 8.04 4.14 0.00 1.92 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 2.31 2.42 0.00 12 E 8.57 4.11 0.00 2.13 2.07 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 2.30 2.32 0.00 13 A 7.96 4.29 1.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 R 7.89 4.65 0.00 1.89 1.92 0.00 3.24 0.00 0.00 3.07 7.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.52 0.00 15 K 7.47 3.81 0.00 1.74 1.72 0.00 1.74 0.00 0.00 1.70 0.00 0.00 3.01 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.60 1.42 7.81 16 L 7.67 4.58 0.00 1.66 1.56 0.92 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 0.00 0.00 0.00 0.00 0.00 0.00 17 S 7.67 5.39 0.00 3.85 3.68 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 18 P 0.00 4.23 0.00 2.19 2.09 0.00 3.64 0.00 0.00 3.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.11 2.15 0.00 19 V 7.66 3.61 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 1.14 0.00 0.00 0.93 0.00 0.00 20 E 7.69 4.03 0.00 2.29 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 2.32 2.37 0.00 21 L 9.33 4.04 0.00 1.72 1.94 0.92 0.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 0.00 0.00 0.00 0.00 0.00 0.00 22 E 8.15 3.91 0.00 2.23 1.98 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 0.00 2.33 2.44 0.00 23 K 8.29 3.85 0.00 1.91 1.87 0.00 1.66 0.00 0.00 1.57 0.00 0.00 2.89 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.46 1.71 7.81 24 L 8.61 3.96 0.00 1.90 1.75 0.92 0.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 0.00 0.00 0.00 0.00 0.00 0.00 25 V 8.33 3.54 2.26 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 0.97 0.00 0.00 0.94 0.00 0.00 26 R 8.31 3.93 0.00 2.02 1.99 0.00 3.26 0.00 0.00 3.16 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.83 0.00 27 E 7.99 3.89 0.00 2.25 1.98 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 0.00 2.32 2.63 0.00 28 K 8.35 3.94 0.00 1.86 1.87 0.00 1.75 0.00 0.00 1.64 0.00 0.00 2.93 0.00 0.00 3.17 0.00 0.00 0.00 0.00 1.61 1.63 7.81 29 K 8.66 3.92 0.00 1.84 1.84 0.00 1.69 0.00 0.00 1.57 0.00 0.00 2.91 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.57 1.59 7.81 30 R 7.90 3.84 0.00 1.85 2.05 0.00 3.07 0.00 0.00 3.12 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.61 0.00 31 E 8.27 4.01 0.00 2.21 1.98 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 0.00 2.32 2.52 0.00 32 L 7.77 3.90 0.00 1.96 1.80 0.93 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 0.00 0.00 0.00 0.00 0.00 0.00 33 M 8.03 4.04 0.00 2.16 2.03 0.00 0.00 0.00 0.00 0.00 1.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.65 2.32 0.00 34 E 8.67 3.96 0.00 2.07 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 0.00 2.30 2.39 0.00 35 L 7.87 4.05 0.00 2.11 1.80 0.92 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 0.00 0.00 0.00 0.00 0.00 0.00 36 R 8.54 4.05 0.00 2.09 2.22 0.00 2.90 0.00 0.00 3.22 7.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.90 1.94 0.00 37 F 8.97 3.94 0.00 3.30 3.19 0.00 0.00 0.00 0.00 0.00 0.00 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 Q 7.82 3.86 0.00 2.17 2.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.22 7.00 0.00 0.00 0.00 0.00 0.00 2.45 2.63 0.00 39 A 8.62 4.31 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 40 S 7.95 4.08 0.00 3.96 3.98 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 0.00 0.00 0.00 0.00 41 I 7.10 3.83 1.86 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 1.67 0.60 0.94 0.00 0.00 42 G 7.67 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 0.00 0.00 0.00 0.00 43 Q 7.55 4.42 0.00 2.06 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.65 7.45 0.00 0.00 0.00 0.00 0.00 2.36 2.38 0.00 44 L 7.56 4.52 0.00 1.71 1.62 0.94 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 0.00 0.00 0.00 0.00 0.00 0.00 45 S 7.85 4.60 0.00 3.96 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 46 Q 7.94 4.42 0.00 2.07 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.27 7.20 0.00 0.00 0.00 0.00 0.00 2.29 2.28 0.00 47 N 7.04 4.30 0.00 2.76 2.66 0.00 0.00 6.67 7.89 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 48 H 7.85 4.17 0.00 3.40 3.55 0.00 5.53 0.00 0.00 0.00 0.00 6.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 K 7.91 3.71 0.00 1.81 1.87 0.00 1.36 0.00 0.00 1.79 0.00 0.00 3.05 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.49 1.50 7.81 50 I 8.01 3.72 1.87 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 1.59 0.68 0.92 0.00 0.00 51 R 7.90 3.92 0.00 2.04 2.20 0.00 2.99 0.00 0.00 3.35 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.84 1.74 0.00 52 D 8.09 4.32 0.00 2.94 2.75 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 53 L 8.04 3.99 0.00 1.98 1.72 0.91 0.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 0.00 0.00 0.00 0.00 0.00 0.00 54 K 8.61 3.96 0.00 2.05 1.84 0.00 1.72 0.00 0.00 1.65 0.00 0.00 2.94 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.46 1.49 7.81 55 R 8.24 3.98 0.00 1.85 1.98 0.00 3.15 0.00 0.00 3.10 7.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.87 0.00 56 Q 8.17 3.95 0.00 2.32 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.31 6.77 0.00 0.00 0.00 0.00 0.00 2.36 2.56 0.00 57 I 7.85 3.68 2.07 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 1.56 0.85 0.91 0.00 0.00 58 A 7.68 3.99 1.35 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 0.00 0.00 0.00 59 R 7.65 3.94 0.00 1.98 2.08 0.00 3.08 0.00 0.00 3.22 7.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.93 1.70 0.00 60 L 7.49 4.10 0.00 1.75 1.77 0.92 1.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.87 0.00 0.00 0.00 0.00 0.00 0.00 61 L 7.97 4.05 0.00 1.90 1.71 0.92 0.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 0.00 0.00 0.00 0.00 0.00 0.00 62 T 7.47 4.27 4.34 0.00 0.00 0.00 0.00 0.00 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