NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4701 8.1633 120.3268 54.5889 32.9349 177.3043 2 K 3.2917 8.3067 113.3360 60.7189 31.8697 176.5405 3 A 4.0781 8.8505 131.1196 54.6243 20.6134 179.9906 4 K 3.8254 7.3628 116.7383 59.7089 32.2524 177.9110 5 E 4.1218 8.0096 117.1106 58.8587 29.8332 177.6998 6 L 4.0407 7.8234 118.7261 55.8409 42.2399 178.6127 7 R 4.1240 8.6955 119.6306 57.1776 30.1134 177.9282 8 E 3.9387 7.8847 116.2579 57.3312 29.8442 173.9405 9 K 3.7770 7.3795 124.4302 55.9728 32.9676 176.4043 10 S 3.9376 8.2373 117.9558 61.4039 63.6011 176.6089 11 V 3.4967 7.7449 121.3458 64.7997 31.2380 176.6203 12 E 4.5209 8.4748 117.4248 57.5716 30.7002 178.0533 13 E 4.1201 8.4493 120.7114 58.8905 29.4706 178.6517 14 L 3.9388 8.0324 118.7011 58.2958 41.7324 179.2621 15 N 4.3749 8.2039 115.8738 57.1637 36.6152 175.9486 16 T 3.8411 8.1055 117.6131 66.6749 68.3817 175.7730 17 E 4.2235 8.0462 120.8629 58.8696 29.7364 178.8652 18 L 3.9210 8.2990 121.7108 58.2781 41.7495 179.0796 19 L 3.9801 8.0018 118.4645 57.8688 41.0190 178.8013 20 N 5.0377 7.6955 117.7498 56.4148 38.6136 177.0749 21 L 4.2768 8.1752 119.9399 56.2979 41.6632 176.1551 22 L 3.6790 7.9957 127.4431 56.2347 42.0512 176.9912 23 R 4.7919 8.9587 129.7931 57.5577 28.6878 178.3108 24 E 4.1145 7.5392 117.7785 59.5037 29.2444 178.4769 25 Q 3.9927 7.9473 117.4203 58.2535 29.7580 176.9572 26 F 4.2187 8.1750 121.6138 61.4017 39.3973 176.4808 27 N 4.1321 9.4838 116.8292 56.6135 38.2698 177.0737 28 L 3.8935 7.0738 118.2176 58.5038 42.0307 179.5133 29 R 3.8877 7.7285 117.3662 59.5232 29.8281 178.6706 30 M 3.8334 7.5362 117.3576 58.7500 32.1514 178.5663 31 Q 4.3496 9.3432 121.0721 57.6252 28.6159 177.4677 32 A 4.6061 8.3873 120.8263 53.2494 20.2822 177.5963 33 A 4.4285 7.3621 116.4743 52.7619 18.5912 177.5785 34 S 4.6782 7.3002 112.9006 58.3558 65.7634 176.8951 35 G 3.8955 8.2220 116.2596 45.8914 0.0000 179.5325 36 Q 2.8028 9.6051 125.2729 56.6061 28.5828 176.4848 37 L 3.8004 5.9267 134.1921 55.5515 40.0156 175.2646 38 Q 4.7400 8.4340 126.8619 56.2240 29.5351 176.4628 39 Q 4.6925 7.6725 116.3312 54.6438 29.3012 176.2240 40 S 4.0856 8.2822 117.8846 61.7879 63.6181 176.1222 41 H 4.0258 8.5619 119.1590 58.1652 27.4617 177.0186 42 L 3.8182 7.2168 120.4166 57.8204 40.3844 178.9630 43 L 4.0949 8.0200 119.0200 57.7167 41.1757 179.1050 44 K 3.6858 8.0362 118.9350 60.5283 32.1361 177.9156 45 Q 4.3023 8.5242 117.3050 56.2447 31.1748 175.3754 46 V 3.7205 8.4424 123.6350 65.1086 31.2280 174.4526 47 R 4.2101 7.2017 117.9020 59.6175 29.8191 179.2713 48 R 3.9905 7.5442 117.7909 59.1736 30.0145 178.5070 49 D 4.5251 8.0135 117.3414 57.5193 41.0104 178.2417 50 V 3.5619 8.6487 119.4329 66.4755 31.4733 177.1010 51 A 4.2579 8.4483 120.2487 55.3371 18.0278 179.3855 52 R 4.0248 9.0033 117.2495 58.7827 30.2135 179.2977 53 V 3.5648 7.9184 116.4836 66.1244 31.6622 177.8999 54 K 4.1849 8.8214 116.7537 58.4245 32.0535 179.2477 55 T 4.1088 8.2063 117.4473 66.4398 68.9157 175.4462 56 L 4.8984 8.4451 121.5079 54.4372 44.0213 178.1404 57 L 3.9424 8.3933 118.7191 56.3649 41.7192 174.2159 58 N 4.5773 7.8829 117.3816 55.0037 39.8111 176.3137 59 E 3.9307 8.0695 116.6098 58.9228 29.9666 179.6543 60 K 3.8438 7.7019 118.7969 59.3381 32.1117 177.4279 61 A 4.2259 8.5144 122.8077 51.9274 15.9339 175.9844 62 G 4.3682 7.5189 109.5253 45.3957 0.0000 171.1881 63 A 4.2984 8.1893 128.4894 51.9353 19.2845 176.9176 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 4.47 0.00 2.26 2.17 0.00 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.59 2.63 0.00 2 K 8.31 3.29 0.00 1.89 1.67 0.00 1.66 0.00 0.00 1.82 0.00 0.00 2.95 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.55 1.50 7.81 3 A 8.85 4.08 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 4 K 7.36 3.83 0.00 1.81 1.91 0.00 1.81 0.00 0.00 1.70 0.00 0.00 2.97 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.46 1.44 7.81 5 E 8.01 4.12 0.00 2.04 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 0.00 2.69 2.42 0.00 6 L 7.82 4.04 0.00 1.94 1.59 0.92 1.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.35 0.00 0.00 0.00 0.00 0.00 0.00 7 R 8.70 4.12 0.00 2.02 2.05 0.00 3.20 0.00 0.00 3.34 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.63 0.00 8 E 7.88 3.94 0.00 2.27 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 2.55 2.45 0.00 9 K 7.38 3.78 0.00 2.11 1.88 0.00 1.66 0.00 0.00 1.69 0.00 0.00 3.06 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.36 1.40 7.81 10 S 8.24 3.94 0.00 4.01 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 11 V 7.74 3.50 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 0.81 0.00 0.00 0.93 0.00 0.00 12 E 8.47 4.52 0.00 2.33 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 2.27 2.30 0.00 13 E 8.45 4.12 0.00 2.12 1.99 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 2.39 2.35 0.00 14 L 8.03 3.94 0.00 1.64 1.75 0.92 0.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 0.00 0.00 0.00 0.00 0.00 0.00 15 N 8.20 4.37 0.00 2.98 3.09 0.00 0.00 6.10 7.22 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 16 T 8.11 3.84 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 1.21 0.00 0.00 17 E 8.05 4.22 0.00 2.23 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 2.37 2.62 0.00 18 L 8.30 3.92 0.00 1.90 1.86 0.91 0.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 0.00 0.00 0.00 0.00 0.00 0.00 19 L 8.00 3.98 0.00 2.03 1.71 0.96 0.48 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 20 N 7.70 5.04 0.00 2.92 2.90 0.00 0.00 6.59 6.69 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 21 L 8.18 4.28 0.00 1.72 1.70 1.03 0.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 0.00 0.00 0.00 0.00 0.00 0.00 22 L 8.00 3.68 0.00 1.52 1.88 0.84 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 0.00 0.00 0.00 0.00 0.00 0.00 23 R 8.96 4.79 0.00 2.08 2.26 0.00 3.78 0.00 0.00 3.02 7.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.49 0.00 24 E 7.54 4.11 0.00 2.26 2.29 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 2.33 2.35 0.00 25 Q 7.95 3.99 0.00 2.30 2.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.13 6.71 0.00 0.00 0.00 0.00 0.00 2.35 2.36 0.00 26 F 8.18 4.22 0.00 3.14 3.13 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 0.00 0.00 0.00 0.00 27 N 9.48 4.13 0.00 2.87 2.89 0.00 0.00 7.10 6.62 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 28 L 7.07 3.89 0.00 1.56 1.75 0.90 0.98 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 29 R 7.73 3.89 0.00 1.92 1.70 0.00 3.16 0.00 0.00 3.11 7.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.66 0.00 30 M 7.54 3.83 0.00 1.84 1.98 0.00 0.00 0.00 0.00 0.00 1.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.19 2.25 0.00 31 Q 9.34 4.35 0.00 2.08 2.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.59 0.00 0.00 0.00 0.00 0.00 2.34 2.23 0.00 32 A 8.39 4.61 1.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 A 7.36 4.43 1.26 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 0.00 0.00 0.00 34 S 7.30 4.68 0.00 4.13 3.78 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 35 G 8.22 3.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 Q 9.61 2.80 0.00 2.37 1.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.60 6.60 0.00 0.00 0.00 0.00 0.00 2.37 2.48 0.00 37 L 5.93 3.80 0.00 1.68 1.62 0.94 1.03 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 38 Q 8.43 4.74 0.00 2.17 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.78 7.05 0.00 0.00 0.00 0.00 0.00 2.22 2.34 0.00 39 Q 7.67 4.69 0.00 2.05 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.01 6.95 0.00 0.00 0.00 0.00 0.00 2.35 2.26 0.00 40 S 8.28 4.09 0.00 4.06 4.13 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 0.00 0.00 0.00 0.00 41 H 8.56 4.03 0.00 3.40 3.62 0.00 5.48 0.00 0.00 0.00 0.00 6.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 L 7.22 3.82 0.00 1.81 1.72 0.67 1.34 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 43 L 8.02 4.09 0.00 1.80 1.71 0.90 1.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 0.00 0.00 0.00 0.00 0.00 0.00 44 K 8.04 3.69 0.00 1.87 2.02 0.00 1.61 0.00 0.00 1.82 0.00 0.00 3.04 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.53 1.62 7.81 45 Q 8.52 4.30 0.00 2.12 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.23 5.69 0.00 0.00 0.00 0.00 0.00 2.39 2.59 0.00 46 V 8.44 3.72 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 0.96 0.00 0.00 0.99 0.00 0.00 47 R 7.20 4.21 0.00 2.23 1.97 0.00 3.19 0.00 0.00 3.17 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.82 0.00 48 R 7.54 3.99 0.00 1.95 1.98 0.00 3.29 0.00 0.00 3.09 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.64 0.00 49 D 8.01 4.53 0.00 2.84 2.71 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 0.00 0.00 0.00 0.00 50 V 8.65 3.56 2.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.96 0.00 0.00 0.96 0.00 0.00 51 A 8.45 4.26 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 52 R 9.00 4.02 0.00 2.04 2.03 0.00 3.15 0.00 0.00 3.19 7.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.54 0.00 53 V 7.92 3.56 2.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.91 0.00 0.00 1.01 0.00 0.00 54 K 8.82 4.18 0.00 1.85 1.85 0.00 1.75 0.00 0.00 1.71 0.00 0.00 3.03 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.48 1.59 7.81 55 T 8.21 4.11 4.40 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 1.21 0.00 0.00 56 L 8.45 4.90 0.00 1.61 1.63 0.92 0.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.90 0.00 0.00 0.00 0.00 0.00 0.00 57 L 8.39 3.94 0.00 1.75 1.98 0.92 0.89 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 58 N 7.88 4.58 0.00 2.83 2.98 0.00 0.00 6.74 7.69 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 59 E 8.07 3.93 0.00 2.35 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 2.30 2.49 0.00 60 K 7.70 3.84 0.00 1.88 1.92 0.00 1.72 0.00 0.00 1.71 0.00 0.00 3.01 0.00 0.00 3.16 0.00 0.00 0.00 0.00 1.52 1.54 7.81 61 A 8.51 4.23 1.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 G 7.52 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 0.00 0.00 0.00 0.00 63 A 8.19 4.30 1.20 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 0.00 0.00 0.00