NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 E 4.3292 8.4444 120.2261 56.0766 29.9619 173.6456 2 S 4.4171 8.0236 115.2658 56.6908 65.7045 173.2147 3 G 3.7675 9.5443 114.6503 44.5496 0.0000 172.2347 4 K 4.3899 8.1391 116.8501 54.6280 33.7018 177.5465 5 A 3.5201 8.5140 123.2505 53.7307 18.3180 178.5065 6 T 3.2727 7.1595 113.2331 63.4204 68.4069 171.8560 7 S 4.1374 7.7713 113.8851 55.8039 66.1041 173.1153 8 Y 4.5651 7.5115 127.0176 61.6606 37.3689 178.8223 9 A 4.4078 7.6400 119.7759 55.2351 18.3618 178.4387 10 E 4.3928 7.7800 114.8516 58.0308 30.6824 177.9063 11 L 4.1285 8.7956 121.5591 58.4176 42.1130 178.2406 12 C 4.9113 8.7336 116.1955 58.5943 38.3190 175.2206 13 N 4.7674 7.7275 118.7445 57.1576 38.3049 175.9468 14 E 3.3517 8.3098 118.0410 58.9767 29.8036 177.2207 15 Y 4.6342 9.0783 115.8404 58.5753 38.5550 177.4807 16 R 3.7041 9.2602 121.7125 58.8723 29.9500 178.7101 17 K 4.1284 8.0506 116.7702 58.4684 32.1312 178.2790 18 L 4.4939 7.5411 118.5597 55.2714 42.2259 177.0213 19 V 4.1911 6.5313 117.4869 62.2287 31.5525 174.7151 20 R 3.8617 8.3749 129.4450 56.8876 29.5917 176.7695 21 N 4.7724 8.4302 120.5700 53.1876 38.5001 176.5873 22 G 3.8424 8.3874 105.4808 45.9723 0.0000 173.3730 23 K 4.3169 7.7556 121.2967 54.3128 33.1811 174.5300 24 L 4.6155 8.0933 128.0012 53.8927 43.4491 175.5215 25 A 4.5267 7.8886 122.8577 51.8155 21.8326 174.6912 26 C 4.8973 8.4506 116.1857 54.1712 44.7855 172.7061 27 T 3.9170 8.3948 113.6173 62.8847 67.6325 174.0228 28 R 4.4675 8.0932 119.2027 54.3553 28.7774 176.1927 29 E 3.9902 7.8269 118.2198 57.4630 31.0664 178.4484 30 N 4.8468 8.3693 120.1449 51.5803 37.5414 176.8617 31 D 4.6822 7.2648 116.8538 51.9206 42.7254 171.4738 32 P 4.9155 0.0000 0.0000 62.2757 32.4776 176.0864 33 I 4.6817 7.9285 113.7576 60.0443 41.1343 173.5034 34 Q 5.1433 8.8630 119.3550 54.6847 32.3758 174.7897 35 G 4.1766 8.6723 109.3915 42.6604 0.0000 172.2221 36 P 4.3783 0.0000 0.0000 65.1165 31.1515 176.5802 37 D 4.6284 8.1269 117.8581 52.7344 39.3368 176.3324 38 G 3.9775 7.9672 105.6661 46.5432 0.0000 173.6248 39 K 4.5011 9.2455 120.8134 54.0593 34.4461 175.7520 40 V 4.4318 7.8618 123.0007 62.3308 31.2734 174.2270 41 H 4.9608 8.6066 120.1211 53.7307 32.7225 175.1703 42 G 3.4372 8.6133 108.5629 48.1771 0.0000 173.3659 43 N 5.3166 7.4987 117.3163 50.3295 40.3549 174.4677 44 T 4.0006 8.4055 112.8723 66.9792 68.3531 177.5821 45 C 3.2514 7.7325 118.1402 59.7587 37.5337 175.4220 46 S 4.7207 8.4702 116.4914 61.3448 61.1939 176.1752 47 M 3.5183 7.5309 118.8857 58.3500 31.8320 177.2084 48 C 4.4361 7.6460 115.9811 58.8474 38.8192 175.8373 49 E 4.1141 8.6729 121.5256 59.4498 29.1022 179.5699 50 V 3.6305 7.4661 112.2454 64.3944 31.3903 178.4656 51 F 4.2452 7.3833 119.6007 61.3539 39.3759 176.8775 52 F 4.2274 8.3016 117.8535 60.3126 38.5519 177.2997 53 Q 3.9051 8.7222 119.3445 59.3726 28.7864 178.1016 54 A 3.7177 7.8545 121.4673 55.6092 18.0445 179.3432 55 E 3.9692 7.8013 116.1075 58.8071 28.9900 178.9857 56 E 3.9738 8.9320 121.0036 58.8927 29.4170 178.6112 57 E 3.9590 7.9538 118.9992 59.5369 29.1971 178.8011 58 E 3.7563 7.6464 118.4399 59.6657 29.3443 179.2990 59 K 3.9722 7.6472 115.6413 57.4158 32.2464 178.5211 60 K 3.9510 8.7334 120.7726 59.0935 32.4746 177.6830 61 K 4.1030 7.1288 118.6683 56.0151 32.7327 176.5290 62 K 4.5626 8.3119 122.4929 54.7792 33.7267 177.6104 63 E 3.9951 8.8004 121.1891 58.7620 29.6851 176.6642 64 G 3.9646 6.9738 104.6630 45.2511 0.0000 172.0163 65 E 4.3524 8.1744 119.4927 55.1114 30.4221 177.9362 66 S 4.2885 8.5785 121.1430 61.1293 63.1836 175.8496 67 R 3.9786 8.0236 118.6162 56.8185 30.3603 175.8633 68 N 4.4425 7.8358 120.1752 53.9934 40.4740 173.3125 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 E 8.44 4.33 0.00 1.97 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 2.21 2.30 0.00 2 S 8.02 4.42 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 3 G 9.54 3.77 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 0.00 0.00 0.00 4 K 8.14 4.39 0.00 1.80 1.70 0.00 1.67 0.00 0.00 1.80 0.00 0.00 2.93 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.45 1.40 7.81 5 A 8.51 3.52 1.21 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 0.00 0.00 0.00 0.00 0.00 0.00 6 T 7.16 3.27 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 1.17 0.00 0.00 7 S 7.77 4.14 0.00 3.65 3.52 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 0.00 8 Y 7.51 4.57 0.00 1.98 1.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 A 7.64 4.41 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 0.00 0.00 0.00 0.00 0.00 0.00 10 E 7.78 4.39 0.00 2.08 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.25 2.33 0.00 11 L 8.80 4.13 0.00 1.68 1.74 0.96 1.06 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 12 C 8.73 4.91 0.00 3.17 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 13 N 7.73 4.77 0.00 3.14 2.99 0.00 0.00 6.68 7.57 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 14 E 8.31 3.35 0.00 1.86 1.61 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 1.87 2.25 0.00 15 Y 9.08 4.63 0.00 3.62 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 16 R 9.26 3.70 0.00 1.95 2.03 0.00 3.54 0.00 0.00 3.37 7.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.22 2.21 0.00 17 K 8.05 4.13 0.00 1.72 1.86 0.00 1.72 0.00 0.00 1.70 0.00 0.00 2.99 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.45 1.67 7.81 18 L 7.54 4.49 0.00 1.74 1.95 1.20 0.79 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 19 V 6.53 4.19 1.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.62 0.00 0.00 -0.29 0.00 0.00 20 R 8.37 3.86 0.00 1.77 1.69 0.00 3.45 0.00 0.00 3.24 7.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.63 0.00 21 N 8.43 4.77 0.00 2.76 2.85 0.00 0.00 6.22 6.97 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 22 G 8.39 3.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 K 7.76 4.32 0.00 1.78 1.63 0.00 1.58 0.00 0.00 1.73 0.00 0.00 3.00 0.00 0.00 2.84 0.00 0.00 0.00 0.00 1.37 1.41 7.81 24 L 8.09 4.62 0.00 1.46 1.59 1.01 1.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 0.00 0.00 0.00 0.00 0.00 0.00 25 A 7.89 4.53 1.19 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 0.00 0.00 26 C 8.45 4.90 0.00 3.15 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 27 T 8.39 3.92 4.27 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 0.00 0.00 0.00 1.32 0.00 0.00 28 R 8.09 4.47 0.00 1.80 1.84 0.00 3.33 0.00 0.00 3.23 7.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 1.63 0.00 29 E 7.83 3.99 0.00 2.02 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 2.39 2.40 0.00 30 N 8.37 4.85 0.00 2.71 2.78 0.00 0.00 6.70 8.07 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 31 D 7.26 4.68 0.00 2.60 2.54 0.00 0.00 0.00 0.00 0.00 0.00 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 P 0.00 4.92 0.00 2.10 2.05 0.00 3.12 0.00 0.00 2.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.99 1.93 0.00 33 I 7.93 4.68 1.89 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 1.24 1.15 1.02 0.00 0.00 34 Q 8.86 5.14 0.00 1.93 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.76 6.78 0.00 0.00 0.00 0.00 0.00 2.24 2.33 0.00 35 G 8.67 4.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 P 0.00 4.38 0.00 2.17 2.35 0.00 3.49 0.00 0.00 3.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 0.48 0.00 37 D 8.13 4.63 0.00 2.79 2.79 0.00 0.00 0.00 0.00 0.00 0.00 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 G 7.97 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 0.00 0.00 0.00 39 K 9.25 4.50 0.00 1.69 1.79 0.00 1.59 0.00 0.00 1.50 0.00 0.00 2.87 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.20 1.27 7.81 40 V 7.86 4.43 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 0.87 0.00 0.00 0.91 0.00 0.00 41 H 8.61 4.96 0.00 3.16 3.12 0.00 5.67 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 42 G 8.61 3.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 N 7.50 5.32 0.00 2.83 2.93 0.00 0.00 6.25 7.19 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 44 T 8.41 4.00 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 1.41 0.00 0.00 45 C 7.73 3.25 0.00 2.81 2.90 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 46 S 8.47 4.72 0.00 3.93 4.01 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 47 M 7.53 3.52 0.00 2.03 1.85 0.00 0.00 0.00 0.00 0.00 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.61 2.23 0.00 48 C 7.65 4.44 0.00 2.71 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 49 E 8.67 4.11 0.00 2.16 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 2.47 2.48 0.00 50 V 7.47 3.63 2.09 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 1.00 0.00 0.00 0.92 0.00 0.00 51 F 7.38 4.25 0.00 2.82 2.98 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 52 F 8.30 4.23 0.00 3.35 2.90 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 53 Q 8.72 3.91 0.00 2.25 2.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.30 6.72 0.00 0.00 0.00 0.00 0.00 2.36 2.39 0.00 54 A 7.85 3.72 1.41 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 0.00 0.00 0.00 55 E 7.80 3.97 0.00 2.10 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 2.16 1.94 0.00 56 E 8.93 3.97 0.00 1.94 2.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.29 2.33 0.00 57 E 7.95 3.96 0.00 2.10 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 2.50 0.00 58 E 7.65 3.76 0.00 2.06 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 0.00 2.34 2.53 0.00 59 K 7.65 3.97 0.00 1.93 1.85 0.00 1.72 0.00 0.00 1.74 0.00 0.00 3.10 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.47 1.58 7.81 60 K 8.73 3.95 0.00 1.76 2.08 0.00 1.61 0.00 0.00 1.81 0.00 0.00 3.02 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.70 1.51 7.81 61 K 7.13 4.10 0.00 1.75 1.79 0.00 1.69 0.00 0.00 1.71 0.00 0.00 3.02 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.48 1.41 7.81 62 K 8.31 4.56 0.00 1.81 1.78 0.00 1.67 0.00 0.00 1.81 0.00 0.00 2.88 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.46 1.58 7.81 63 E 8.80 4.00 0.00 1.95 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 2.31 0.00 64 G 6.97 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 0.00 0.00 0.00 65 E 8.17 4.35 0.00 2.01 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 2.41 2.32 0.00 66 S 8.58 4.29 0.00 3.90 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 67 R 8.02 3.98 0.00 1.80 1.98 0.00 3.61 0.00 0.00 3.15 7.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.61 0.00 68 N 7.84 4.44 0.00 2.78 2.70 0.00 0.00 7.06 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00