NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 3 D 4.7451 8.3649 120.5398 54.1693 41.9784 176.9522 4 R 3.8970 8.9609 120.8321 55.6334 31.5208 171.4790 5 V 3.5356 7.5413 122.1720 61.1704 33.5149 174.6727 6 K 4.3132 7.5902 121.9639 56.6716 33.4971 178.1273 7 R 4.6380 7.7670 113.6620 54.1814 29.6763 172.6548 8 P 4.4247 0.0000 0.0000 63.0118 32.4525 176.2435 9 M 4.1193 8.2827 119.1372 55.9100 32.5358 176.8773 10 N 4.6406 8.4335 119.0947 52.2104 41.1681 176.3857 11 A 3.3960 8.3879 125.1335 54.9267 18.3058 179.9958 12 F 3.8648 7.7170 118.6994 61.4811 39.8358 177.4995 13 I 3.4909 7.7211 118.3719 63.3876 36.8018 178.3515 14 V 3.2345 7.2674 119.9200 65.6481 31.1687 177.7423 15 W 4.2569 6.9066 118.5601 60.0935 28.8421 177.8299 16 S 4.0674 8.0314 111.9446 62.5902 61.3765 175.8499 17 R 3.6601 7.7377 117.3992 60.8381 30.1310 178.4371 18 D 4.4473 8.0911 116.3077 57.6464 41.4420 178.5645 19 Q 4.0478 8.6901 120.7049 59.3990 29.0428 178.9268 20 R 3.9394 8.2446 117.1397 59.2575 29.3670 178.4697 21 R 3.9802 7.9272 119.4428 59.2266 29.7316 178.3919 22 K 3.9024 7.9734 119.2187 59.8424 32.2417 178.5724 23 M 4.0044 8.0450 117.7146 58.5573 31.9249 177.8343 24 A 3.9972 8.3803 120.6991 54.8168 18.5733 179.3722 25 L 4.0469 7.7704 116.9986 58.1602 41.9125 179.2293 26 E 4.2524 7.8747 117.1498 57.7586 30.8802 176.8028 27 N 5.0584 8.3684 116.4930 51.6017 39.2294 173.5221 28 P 4.5978 0.0000 0.0000 63.8867 32.4070 177.1849 29 R 4.6507 7.4030 116.8597 55.7143 30.4075 176.2282 30 M 4.2562 7.7820 117.1974 54.7412 32.4037 176.4818 31 R 3.9738 7.9411 125.9114 57.9823 30.8139 180.1193 32 N 4.5491 7.9196 122.7186 54.3225 40.3562 175.4283 33 S 4.6607 8.1926 112.0512 57.7571 61.8110 174.1063 34 E 4.1813 8.0076 123.4822 58.7272 29.7175 177.7907 35 I 3.6144 7.8924 118.1012 64.0886 37.2030 177.6849 36 S 4.2268 7.9379 115.5343 61.8249 62.7512 176.4797 37 K 4.1038 7.8956 119.4671 58.9937 32.0135 179.2664 38 Q 4.0262 8.1243 118.9355 58.9175 28.5854 178.5567 39 L 3.3274 7.4330 119.4192 57.3859 41.4347 179.5438 40 G 3.5725 7.3970 104.7448 48.2237 0.0000 174.9556 41 Y 3.9519 7.6290 121.3730 60.4782 38.8481 178.1894 42 Q 3.9282 7.8218 119.2017 58.2935 28.4036 178.7343 43 W 4.5651 7.0389 119.4816 59.8208 29.2851 178.3825 44 K 4.2976 7.3708 115.9093 57.9217 32.7842 177.7107 45 M 4.7741 7.3280 118.0333 53.5513 33.3229 174.1989 46 L 4.2096 7.7835 119.9393 54.7500 43.0533 177.3575 47 T 4.2894 8.5096 113.9024 60.8421 69.2820 175.3824 48 E 3.9870 8.9525 126.9777 59.1108 29.3060 178.8590 49 A 4.2146 8.1752 119.3504 54.3658 18.4414 178.1473 50 E 4.6047 8.0197 115.3848 57.9775 31.4179 177.4341 51 K 4.0933 8.1320 119.3678 57.5949 31.4249 178.9427 52 W 4.5633 7.9072 127.9188 61.2472 30.9892 175.9480 53 P 3.2905 0.0000 0.0000 66.4562 31.0179 177.4791 54 F 4.4514 6.6173 113.7879 59.1359 38.4785 177.8346 55 F 3.9657 7.8873 118.1529 60.3820 38.7956 176.7631 56 Q 4.1999 7.8878 117.4501 59.4812 28.4963 178.8079 57 E 3.9026 8.1414 118.9472 59.2920 29.6107 178.4421 58 A 3.8430 7.9534 120.8400 55.4269 18.1930 179.8316 59 Q 4.0170 7.9640 116.4716 59.0597 28.8895 178.9193 60 K 4.0273 8.2075 119.8634 59.6272 32.3244 179.0984 61 L 3.7906 7.8139 119.8866 57.8026 41.5904 179.2053 62 Q 3.9804 7.6366 116.0352 58.9254 28.5073 178.5932 63 A 3.9989 7.5865 120.0696 55.8231 18.7311 179.1883 64 M 4.0908 8.0816 117.0043 59.0446 32.0529 178.7326 65 H 4.4021 7.9825 116.2176 59.1422 28.6806 178.2494 66 R 4.1125 8.3327 119.8989 59.1673 29.6012 178.8031 67 E 4.0515 7.9486 117.6540 58.6865 29.5731 178.6179 68 K 4.0104 7.7245 116.8621 57.2510 33.4418 176.5004 69 Y 4.7450 7.3715 116.3624 55.8681 37.9269 173.2961 70 P 3.8908 0.0000 0.0000 65.5631 32.5319 176.6194 71 N 4.7787 8.0247 116.8292 53.2448 39.6247 174.4789 72 Y 3.9130 7.6474 120.4100 57.5383 38.3945 174.8846 73 K 4.6008 7.7777 128.6847 54.7335 34.8504 175.6714 74 Y 4.1016 8.4160 116.9895 58.8504 38.3795 176.4375 75 R 4.2288 8.3936 121.5004 56.6054 31.3206 175.0072 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 3 D 8.36 4.75 0.00 2.71 2.56 0.00 0.00 0.00 0.00 0.00 0.00 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 R 8.96 3.90 0.00 1.88 1.87 0.00 3.24 0.00 0.00 3.23 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 1.72 0.00 5 V 7.54 3.54 1.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.55 0.00 0.00 0.49 0.00 0.00 6 K 7.59 4.31 0.00 1.81 1.76 0.00 1.48 0.00 0.00 1.53 0.00 0.00 3.00 0.00 0.00 2.79 0.00 0.00 0.00 0.00 1.31 1.22 7.81 7 R 7.77 4.64 0.00 1.91 1.96 0.00 3.18 0.00 0.00 3.20 7.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 1.61 0.00 8 P 0.00 4.42 0.00 2.07 2.07 0.00 3.69 0.00 0.00 3.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.14 2.13 0.00 9 M 8.28 4.12 0.00 1.90 1.91 0.00 0.00 0.00 0.00 0.00 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.54 2.47 0.00 10 N 8.43 4.64 0.00 2.85 2.70 0.00 0.00 6.92 7.12 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 11 A 8.39 3.40 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 F 7.72 3.86 0.00 3.12 3.05 0.00 0.00 0.00 0.00 0.00 0.00 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 7.72 3.49 1.83 0.00 0.00 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 1.04 0.86 0.00 0.00 14 V 7.27 3.23 1.43 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 0.05 0.00 0.00 0.61 0.00 0.00 15 W 6.91 4.26 0.00 3.59 3.25 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 0.00 16 S 8.03 4.07 0.00 3.71 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 17 R 7.74 3.66 0.00 1.81 1.84 0.00 3.31 0.00 0.00 3.17 8.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.87 1.75 0.00 18 D 8.09 4.45 0.00 2.73 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 19 Q 8.69 4.05 0.00 2.32 2.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.49 7.01 0.00 0.00 0.00 0.00 0.00 2.40 2.45 0.00 20 R 8.24 3.94 0.00 2.06 2.27 0.00 2.87 0.00 0.00 3.09 7.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.84 1.64 0.00 21 R 7.93 3.98 0.00 1.97 2.17 0.00 3.15 0.00 0.00 3.10 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.71 0.00 22 K 7.97 3.90 0.00 1.91 1.91 0.00 1.70 0.00 0.00 1.59 0.00 0.00 2.90 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.44 1.46 7.81 23 M 8.04 4.00 0.00 2.25 2.02 0.00 0.00 0.00 0.00 0.00 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.65 2.64 0.00 24 A 8.38 4.00 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 25 L 7.77 4.05 0.00 1.81 1.74 0.96 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 0.00 0.00 0.00 0.00 0.00 0.00 26 E 7.87 4.25 0.00 1.87 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 2.33 2.34 0.00 27 N 8.37 5.06 0.00 2.88 2.67 0.00 0.00 6.56 8.85 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 28 P 0.00 4.60 0.00 2.17 2.24 0.00 3.69 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 1.98 2.09 0.00 29 R 7.40 4.65 0.00 1.72 1.89 0.00 3.15 0.00 0.00 3.22 7.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.54 0.00 30 M 7.78 4.26 0.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.58 2.56 0.00 31 R 7.94 3.97 0.00 1.77 1.80 0.00 3.45 0.00 0.00 3.14 7.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.67 0.00 32 N 7.92 4.55 0.00 2.65 2.77 0.00 0.00 6.85 7.63 0.00 0.00 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 S 8.19 4.66 0.00 3.90 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 34 E 8.01 4.18 0.00 1.95 1.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.35 2.27 0.00 35 I 7.89 3.61 1.86 0.00 0.00 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.62 0.92 0.00 0.00 36 S 7.94 4.23 0.00 4.07 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 37 K 7.90 4.10 0.00 1.68 1.86 0.00 1.64 0.00 0.00 1.70 0.00 0.00 3.11 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.44 1.59 7.81 38 Q 8.12 4.03 0.00 1.97 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.14 6.59 0.00 0.00 0.00 0.00 0.00 2.42 2.47 0.00 39 L 7.43 3.33 0.00 1.58 1.06 1.00 0.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 0.00 0.00 0.00 0.00 0.00 0.00 40 G 7.40 3.57 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 0.00 0.00 0.00 41 Y 7.63 3.95 0.00 2.93 3.03 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 42 Q 7.82 3.93 0.00 1.16 1.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.34 6.61 0.00 0.00 0.00 0.00 0.00 2.34 2.26 0.00 43 W 7.04 4.57 0.00 3.32 3.09 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 44 K 7.37 4.30 0.00 1.47 1.78 0.00 1.74 0.00 0.00 1.68 0.00 0.00 3.16 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.47 1.51 7.81 45 M 7.33 4.77 0.00 1.82 1.66 0.00 0.00 0.00 0.00 0.00 0.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.39 2.35 0.00 46 L 7.78 4.21 0.00 1.67 1.69 1.00 0.90 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 47 T 8.51 4.29 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 1.30 0.00 0.00 48 E 8.95 3.99 0.00 2.06 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 2.39 2.39 0.00 49 A 8.18 4.21 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 50 E 8.02 4.60 0.00 2.32 2.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.46 2.60 0.00 51 K 8.13 4.09 0.00 1.72 1.43 0.00 1.70 0.00 0.00 1.49 0.00 0.00 2.38 0.00 0.00 2.84 0.00 0.00 0.00 0.00 1.58 1.77 7.81 52 W 7.91 4.56 0.00 3.29 3.25 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 0.00 53 P 0.00 3.29 0.00 1.86 1.72 0.00 3.82 0.00 0.00 3.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.90 1.93 0.00 54 F 6.62 4.45 0.00 3.16 3.26 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 55 F 7.89 3.97 0.00 3.16 3.23 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 0.00 0.00 0.00 0.00 56 Q 7.89 4.20 0.00 2.13 2.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.10 6.58 0.00 0.00 0.00 0.00 0.00 2.64 2.81 0.00 57 E 8.14 3.90 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 2.34 2.35 0.00 58 A 7.95 3.84 1.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 Q 7.96 4.02 0.00 2.28 2.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.37 6.81 0.00 0.00 0.00 0.00 0.00 2.64 2.59 0.00 60 K 8.21 4.03 0.00 2.00 2.07 0.00 1.18 0.00 0.00 1.61 0.00 0.00 3.01 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.39 1.66 7.81 61 L 7.81 3.79 0.00 1.81 1.69 0.92 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 0.00 0.00 0.00 0.00 0.00 0.00 62 Q 7.64 3.98 0.00 2.23 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.30 6.80 0.00 0.00 0.00 0.00 0.00 2.35 2.51 0.00 63 A 7.59 4.00 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 64 M 8.08 4.09 0.00 2.04 1.95 0.00 0.00 0.00 0.00 0.00 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.59 2.74 0.00 65 H 7.98 4.40 0.00 3.20 3.45 0.00 5.64 0.00 0.00 0.00 0.00 6.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 R 8.33 4.11 0.00 2.01 2.02 0.00 3.33 0.00 0.00 3.22 7.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 1.85 0.00 67 E 7.95 4.05 0.00 2.15 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 2.48 2.49 0.00 68 K 7.72 4.01 0.00 1.68 1.13 0.00 1.68 0.00 0.00 1.63 0.00 0.00 3.01 0.00 0.00 2.77 0.00 0.00 0.00 0.00 1.29 1.39 7.81 69 Y 7.37 4.74 0.00 3.00 2.87 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 70 P 0.00 3.89 0.00 2.07 2.00 0.00 3.62 0.00 0.00 3.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.05 2.15 0.00 71 N 8.02 4.78 0.00 2.70 2.82 0.00 0.00 6.83 7.47 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 72 Y 7.65 3.91 0.00 3.16 3.09 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 73 K 7.78 4.60 0.00 1.74 1.81 0.00 1.84 0.00 0.00 1.72 0.00 0.00 2.98 0.00 0.00 2.82 0.00 0.00 0.00 0.00 1.38 1.55 7.81 74 Y 8.42 4.10 0.00 3.00 2.93 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 75 R 8.39 4.23 0.00 1.74 1.76 0.00 3.38 0.00 0.00 3.22 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.38 1.35 0.00