NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 S 4.3502 8.1927 115.3967 58.2890 64.5120 173.1729 2 I 3.8082 7.9039 117.9640 61.7664 37.2840 176.6617 3 S 4.1240 8.0299 115.3484 61.0553 63.4089 175.7549 4 S 4.0916 7.6415 116.7654 61.2446 62.3547 176.1929 5 R 3.7983 7.2303 119.6008 59.2871 29.4467 178.5203 6 V 3.5423 7.3892 117.4058 66.2353 31.2415 177.7903 7 K 4.0888 7.8852 117.9251 59.5684 32.1795 178.5894 8 S 4.2870 7.9903 113.9432 61.2261 63.1303 175.8711 9 K 3.9370 8.6731 124.0314 59.3336 31.8223 178.4493 10 R 4.0612 8.9521 117.3543 58.4655 29.9223 177.3646 11 I 4.2132 7.8335 119.0075 63.5952 37.8522 177.3005 12 Q 4.1043 7.7839 116.4651 57.5267 28.7577 176.7573 13 L 4.5487 7.8653 117.1207 53.7836 42.9156 177.6657 14 G 4.1437 9.2244 110.0672 45.5308 0.0000 174.7595 15 L 4.1257 7.3330 118.4817 55.5234 42.1544 177.1595 16 N 4.7750 9.8034 121.6489 51.6907 38.8643 176.1129 17 Q 4.0080 8.6045 116.5853 59.0571 28.2902 178.9585 18 A 4.0184 8.0388 121.2668 54.7753 18.4842 178.8099 19 E 4.2438 10.6455 116.2388 57.8731 29.8704 178.5630 20 L 3.8875 7.6888 120.3300 58.0362 42.1978 178.6540 21 A 3.7936 7.7307 120.3544 55.3769 18.1345 179.1338 22 Q 3.8356 7.2655 115.1681 59.6814 29.0830 179.3505 23 K 4.1260 7.5653 117.6614 59.3252 32.3115 179.2908 24 V 3.8092 7.5738 117.1711 63.0983 32.7952 174.5462 25 G 3.5081 9.0411 107.2948 44.2579 0.0000 172.1918 26 T 3.9475 7.2040 113.1850 61.4893 70.0043 172.2361 27 T 3.9186 7.8636 116.1611 62.0204 69.2475 174.3876 28 Q 3.7586 8.5375 121.2911 58.7029 28.8903 177.4128 29 Q 3.9763 8.0280 118.9070 59.2472 28.3038 178.6122 30 S 4.2280 8.3861 115.8879 62.1494 62.8284 177.2320 31 I 3.8977 7.3331 121.9073 64.8246 36.7554 177.1138 32 E 3.9796 8.3313 119.9564 58.4323 29.2203 178.7321 33 Q 3.8854 8.6587 117.3796 59.2651 29.0896 179.5588 34 L 4.0840 7.6792 121.4201 57.5522 41.9286 178.5103 35 E 4.2264 7.7616 119.3778 58.9740 29.7600 179.1661 36 N 4.5754 8.0994 113.2633 53.9442 38.5209 176.0825 37 G 3.9090 8.0926 108.9516 45.9003 0.0000 173.9930 38 K 4.5608 7.9850 117.7110 55.4739 32.5097 176.3876 39 T 4.2254 7.4141 105.1778 61.2235 70.8705 173.7802 40 K 4.1947 8.7444 124.5392 57.7909 33.5586 177.5555 41 R 4.5217 7.3993 116.3531 53.1311 31.6130 171.7807 42 P 3.7850 0.0000 0.0000 62.9073 31.4554 178.4496 43 R 3.9522 8.5296 122.5766 58.6318 30.3079 177.0933 44 F 4.9066 7.2450 111.7487 56.5294 38.4383 176.9001 45 L 3.8207 8.0436 125.9997 58.1306 41.1961 176.6612 46 P 4.5830 0.0000 0.0000 63.4798 31.7196 177.1961 47 E 3.9729 8.9102 118.3639 57.9704 29.6276 177.8917 48 L 4.3282 7.9825 118.2568 56.9404 41.1924 178.3239 49 A 4.1784 7.7082 121.5464 54.8992 18.3188 179.4141 50 S 4.0759 7.7990 113.5653 62.5407 62.7522 175.9910 51 A 3.7556 7.5876 119.5219 56.4688 18.1086 178.8493 52 L 4.1015 8.1670 120.0022 55.1487 42.6351 177.7111 53 G 4.2546 8.3600 106.0330 46.1358 0.0000 173.0079 54 V 4.5648 7.7546 110.1904 58.7336 35.9371 175.7906 55 S 4.8339 8.4082 115.5094 57.1603 65.6748 175.5137 56 V 3.4837 8.0878 124.6828 66.9858 31.7039 177.0880 57 D 4.3806 8.7163 117.3708 56.9709 40.3946 178.8153 58 W 4.5936 7.8307 129.0343 60.9922 31.2317 178.4549 59 L 3.2391 7.4981 117.3686 57.5252 41.1909 179.1248 60 L 4.0407 8.2195 118.3733 57.3529 41.8987 178.1000 61 N 4.6050 8.2959 113.9457 51.6218 38.2421 176.5541 62 G 4.0140 7.8267 105.8870 45.1270 0.0000 173.8587 63 T 3.9080 7.5767 121.9093 64.1145 69.3171 171.9190 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 S 8.19 4.35 0.00 3.96 4.07 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 0.00 0.00 0.00 2 I 7.90 3.81 1.88 0.00 0.00 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 1.60 1.35 0.82 0.00 0.00 3 S 8.03 4.12 0.00 4.31 4.06 0.00 0.00 0.00 0.00 0.00 0.00 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 S 7.64 4.09 0.00 3.92 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 5 R 7.23 3.80 0.00 1.80 1.42 0.00 2.21 0.00 0.00 2.25 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.21 1.39 0.00 6 V 7.39 3.54 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 1.03 0.00 0.00 0.99 0.00 0.00 7 K 7.89 4.09 0.00 1.81 1.96 0.00 1.86 0.00 0.00 1.77 0.00 0.00 3.11 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.47 1.47 7.81 8 S 7.99 4.29 0.00 4.16 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 9 K 8.67 3.94 0.00 2.09 2.13 0.00 1.67 0.00 0.00 1.64 0.00 0.00 2.87 0.00 0.00 3.29 0.00 0.00 0.00 0.00 1.57 1.55 7.81 10 R 8.95 4.06 0.00 1.71 2.12 0.00 3.31 0.00 0.00 3.25 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 1.73 0.00 11 I 7.83 4.21 2.04 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 1.54 0.90 0.93 0.00 0.00 12 Q 7.78 4.10 0.00 2.00 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.52 6.76 0.00 0.00 0.00 0.00 0.00 2.51 2.57 0.00 13 L 7.87 4.55 0.00 1.73 1.66 1.08 0.99 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 14 G 9.22 4.14 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 L 7.33 4.13 0.00 1.67 1.67 0.93 1.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 0.00 0.00 0.00 0.00 0.00 0.00 16 N 9.80 4.77 0.00 2.91 2.96 0.00 0.00 6.62 6.24 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 17 Q 8.60 4.01 0.00 2.16 2.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.93 0.00 0.00 0.00 0.00 0.00 2.68 2.50 0.00 18 A 8.04 4.02 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 19 E 10.65 4.24 0.00 2.02 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 2.28 2.71 0.00 20 L 7.69 3.89 0.00 1.84 1.80 0.94 1.41 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 21 A 7.73 3.79 1.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 Q 7.27 3.84 0.00 2.18 2.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.35 6.93 0.00 0.00 0.00 0.00 0.00 2.37 2.48 0.00 23 K 7.57 4.13 0.00 1.95 1.85 0.00 1.75 0.00 0.00 1.63 0.00 0.00 3.05 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.42 1.66 7.81 24 V 7.57 3.81 1.89 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 0.65 0.00 0.00 1.01 0.00 0.00 25 G 9.04 3.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 T 7.20 3.95 3.94 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 0.00 0.00 0.62 0.00 0.00 27 T 7.86 3.92 4.28 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 1.18 0.00 0.00 28 Q 8.54 3.76 0.00 2.11 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.01 6.81 0.00 0.00 0.00 0.00 0.00 2.32 2.52 0.00 29 Q 8.03 3.98 0.00 2.18 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.30 6.61 0.00 0.00 0.00 0.00 0.00 2.45 2.52 0.00 30 S 8.39 4.23 0.00 3.76 4.06 0.00 0.00 0.00 0.00 0.00 0.00 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 I 7.33 3.90 1.83 0.00 0.00 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.21 1.44 0.93 0.00 0.00 32 E 8.33 3.98 0.00 2.04 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 0.00 2.32 2.51 0.00 33 Q 8.66 3.89 0.00 2.18 2.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.40 6.57 0.00 0.00 0.00 0.00 0.00 2.46 2.54 0.00 34 L 7.68 4.08 0.00 1.88 1.93 0.89 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.76 0.00 0.00 0.00 0.00 0.00 0.00 35 E 7.76 4.23 0.00 2.03 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 2.37 2.45 0.00 36 N 8.10 4.58 0.00 2.91 2.87 0.00 0.00 7.17 7.20 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 37 G 8.09 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 38 K 7.99 4.56 0.00 1.71 1.82 0.00 1.75 0.00 0.00 1.76 0.00 0.00 2.87 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.39 1.35 7.81 39 T 7.41 4.23 4.19 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 1.22 0.00 0.00 40 K 8.74 4.19 0.00 1.70 1.84 0.00 1.72 0.00 0.00 1.67 0.00 0.00 2.78 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.34 1.35 7.81 41 R 7.40 4.52 0.00 1.66 1.72 0.00 3.19 0.00 0.00 3.22 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 1.53 0.00 42 P 0.00 3.79 0.00 0.49 1.28 0.00 3.50 0.00 0.00 3.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.69 0.00 43 R 8.53 3.95 0.00 1.87 2.07 0.00 3.19 0.00 0.00 3.30 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.64 0.00 44 F 7.25 4.91 0.00 3.22 3.30 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 45 L 8.04 3.82 0.00 1.78 1.66 0.77 1.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 0.00 0.00 0.00 0.00 0.00 0.00 46 P 0.00 4.58 0.00 2.22 2.08 0.00 3.65 0.00 0.00 3.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.08 2.16 0.00 47 E 8.91 3.97 0.00 2.20 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 2.35 2.40 0.00 48 L 7.98 4.33 0.00 2.03 2.19 1.01 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.96 0.00 0.00 0.00 0.00 0.00 0.00 49 A 7.71 4.18 1.54 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 0.00 0.00 50 S 7.80 4.08 0.00 4.06 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 51 A 7.59 3.76 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 0.00 0.00 0.00 0.00 0.00 0.00 52 L 8.17 4.10 0.00 1.83 1.94 1.01 1.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.20 0.00 0.00 0.00 0.00 0.00 0.00 53 G 8.36 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 0.00 0.00 0.00 0.00 54 V 7.75 4.56 2.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.84 0.00 0.00 1.24 0.00 0.00 55 S 8.41 4.83 0.00 4.10 4.03 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 56 V 8.09 3.48 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.05 0.00 0.00 0.96 0.00 0.00 57 D 8.72 4.38 0.00 2.81 2.66 0.00 0.00 0.00 0.00 0.00 0.00 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 W 7.83 4.59 0.00 3.40 3.42 0.00 0.00 0.00 0.00 0.00 0.00 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 L 7.50 3.24 0.00 1.77 1.57 0.96 1.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 0.00 0.00 0.00 0.00 0.00 0.00 60 L 8.22 4.04 0.00 1.73 1.67 0.88 0.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 0.00 0.00 0.00 0.00 0.00 0.00 61 N 8.30 4.60 0.00 2.87 3.01 0.00 0.00 7.00 6.76 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 62 G 7.83 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 0.00 0.00 0.00 63 T 7.58 3.91 4.47 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 0.00 0.00 0.00 1.28 0.00 0.00