NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 S 4.4380 8.3344 116.7942 58.4754 64.4902 172.4461 3 K 4.2757 8.3328 123.8590 55.3287 35.8173 174.2966 4 G 3.7171 9.0911 111.5034 47.6616 0.0000 173.6989 5 H 4.8370 8.6315 119.7976 55.9035 29.0073 176.9603 6 S 4.2222 7.7411 118.1401 60.7859 62.7346 175.1443 7 L 4.4774 7.6384 121.2294 56.7401 43.1182 177.5715 8 Q 3.9455 7.9918 118.8570 59.4866 28.9198 177.9047 9 D 4.4763 8.2405 119.5071 57.1346 40.9050 176.9461 10 P 4.3092 0.0000 0.0000 65.7815 31.4041 177.8196 11 Y 3.9942 8.1400 118.1503 60.9553 38.7019 178.3523 12 L 3.7757 8.2870 120.0546 57.7216 41.5571 179.1698 13 N 4.5932 8.7827 117.2293 56.7714 38.8273 177.2426 14 T 3.8828 8.0691 117.5865 66.4850 68.6154 176.6740 15 L 3.8558 7.5658 120.8615 57.8219 41.5625 179.6223 16 R 4.1568 7.9791 119.8776 58.8559 29.9717 178.4200 17 K 3.8448 8.2357 117.7167 59.3741 32.2284 177.7848 18 E 4.4261 8.2749 115.0721 55.1624 29.5547 176.0047 19 R 3.7048 7.6861 116.6519 57.0090 28.3565 176.6872 20 V 3.8580 7.6822 116.8904 61.8130 32.6107 174.1078 21 P 4.5443 0.0000 0.0000 63.0963 32.3903 175.7577 22 V 4.9364 8.9401 117.6651 59.6062 36.0475 174.5786 23 S 5.0563 8.8439 118.4753 56.8850 65.5808 173.3408 24 I 4.8420 8.5536 125.3822 59.8261 39.6931 174.0636 25 Y 4.8878 8.8838 125.9555 56.7233 39.5493 175.3926 26 L 4.8027 9.0751 124.7773 53.5723 43.1658 178.1229 27 V 3.6174 8.6370 122.5107 66.1947 31.4655 176.8590 28 N 4.5441 8.1177 113.9430 53.1833 37.3770 175.5944 29 G 3.9854 8.6387 107.8908 45.4630 0.0000 173.3560 30 I 4.3960 7.9308 120.7385 59.7825 39.2620 174.5018 31 K 4.6731 8.5465 126.7362 54.7155 33.7933 175.2051 32 L 4.8331 8.6683 127.3894 53.3453 44.7126 175.4838 33 Q 4.8042 8.8319 118.8074 53.6254 32.8238 176.3922 34 G 3.9047 7.0459 107.8477 46.2346 0.0000 170.5965 35 Q 4.8729 8.0881 119.7765 53.7804 32.4944 175.4383 36 I 4.2363 8.3060 123.7577 61.8749 37.4630 176.1291 37 E 4.1279 9.0228 129.6409 58.6221 30.3573 175.9120 38 S 4.8316 7.7399 111.9231 57.6598 66.4432 172.2986 39 F 5.2600 8.0269 115.8897 56.6323 40.0033 172.7255 40 D 4.4583 8.6555 119.0306 52.8458 41.2223 174.5984 41 Q 3.9628 8.6937 116.4518 58.9913 28.9358 177.2740 42 F 5.0807 9.0120 115.8640 58.2109 41.9717 176.1562 43 V 5.0366 8.0879 109.4258 59.5962 36.7133 174.5923 44 I 5.0530 8.6972 122.2073 59.5335 40.9609 174.6446 45 L 4.7106 9.0000 129.7419 54.2697 43.4007 174.9709 46 L 5.0013 8.9986 130.0976 53.3436 43.9711 174.7943 47 K 4.6042 9.0490 129.0029 55.0151 33.8858 175.1895 48 N 4.7126 8.1764 124.3213 53.0920 41.5496 173.2313 49 T 3.9977 8.7073 108.0025 64.3630 67.2920 174.3853 50 V 4.3740 7.5159 114.4822 59.1278 34.4508 175.3499 51 S 4.9928 8.4825 120.6429 58.6415 64.6275 172.7661 52 Q 4.4808 8.4959 116.6557 55.9027 32.0058 172.4442 53 M 4.8028 8.6754 120.9460 54.1601 33.7808 174.9390 54 V 4.4132 8.6967 126.7665 61.1796 34.2369 174.3351 55 Y 4.5804 8.6389 125.8304 57.3814 38.6227 176.6824 56 K 3.9601 9.3281 125.4828 59.4563 32.3553 179.0854 57 A 4.1373 8.3019 119.8974 54.2060 18.4749 177.4805 58 A 4.5688 8.2403 117.9134 51.9195 19.7309 176.4704 59 I 4.4379 7.8397 118.4153 60.5685 38.1966 175.5463 60 S 4.5931 9.0677 121.8868 60.4345 62.5438 173.9852 61 T 4.7776 7.7646 108.6273 60.0171 72.4776 171.9914 62 V 4.6570 8.4929 123.3180 61.4574 33.4852 175.0783 63 V 4.4003 8.9294 129.7344 60.4145 33.0186 172.9350 64 P 4.7175 0.0000 0.0000 62.3688 31.3821 177.3165 65 S 4.4675 8.8739 118.8880 60.5919 63.5205 174.6809 66 R 4.7081 7.6905 114.5372 52.9730 32.3502 172.9424 67 P 4.3407 0.0000 0.0000 63.3626 31.8882 176.2727 68 V 4.3830 8.0607 113.6009 59.5148 34.9478 174.9789 69 R 4.4907 8.5150 124.3273 54.7326 31.3467 175.0994 70 L 4.6835 8.1769 124.6011 52.3337 43.5546 174.7753 71 P 4.4323 0.0000 0.0000 62.9230 31.2256 176.2882 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 2 S 8.33 4.44 0.00 3.87 3.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 K 8.33 4.28 0.00 1.82 1.59 0.00 1.87 0.00 0.00 1.82 0.00 0.00 2.95 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.41 1.49 7.81 4 G 9.09 3.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 H 8.63 4.84 0.00 3.40 3.47 0.00 5.84 0.00 0.00 0.00 0.00 7.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 S 7.74 4.22 0.00 3.90 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 7 L 7.64 4.48 0.00 1.71 1.58 0.91 0.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 0.00 0.00 0.00 0.00 0.00 0.00 8 Q 7.99 3.95 0.00 2.12 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.42 6.68 0.00 0.00 0.00 0.00 0.00 2.39 2.42 0.00 9 D 8.24 4.48 0.00 2.93 2.85 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 0.00 0.00 0.00 0.00 10 P 0.00 4.31 0.00 2.22 2.15 0.00 3.77 0.00 0.00 3.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.34 2.20 0.00 11 Y 8.14 3.99 0.00 3.16 3.08 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 0.00 0.00 0.00 12 L 8.29 3.78 0.00 0.67 0.69 0.34 0.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 0.00 0.00 0.00 0.00 0.00 0.00 13 N 8.78 4.59 0.00 3.19 3.01 0.00 0.00 7.23 7.11 0.00 0.00 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 T 8.07 3.88 4.23 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 1.17 0.00 0.00 15 L 7.57 3.86 0.00 1.73 1.62 0.68 0.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.25 0.00 0.00 0.00 0.00 0.00 0.00 16 R 7.98 4.16 0.00 2.07 2.19 0.00 3.33 0.00 0.00 3.46 7.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.89 0.00 17 K 8.24 3.84 0.00 1.84 1.88 0.00 1.75 0.00 0.00 1.72 0.00 0.00 2.97 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.49 1.53 7.81 18 E 8.27 4.43 0.00 2.06 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 2.25 2.24 0.00 19 R 7.69 3.70 0.00 1.90 1.95 0.00 3.15 0.00 0.00 3.14 7.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.54 0.00 20 V 7.68 3.86 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 0.69 0.00 0.00 0.90 0.00 0.00 21 P 0.00 4.54 0.00 2.10 1.96 0.00 3.57 0.00 0.00 3.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.10 2.11 0.00 22 V 8.94 4.94 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 0.90 0.00 0.00 0.91 0.00 0.00 23 S 8.84 5.06 0.00 3.78 3.35 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 24 I 8.55 4.84 1.81 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 1.23 0.73 0.92 0.00 0.00 25 Y 8.88 4.89 0.00 2.99 2.89 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 0.00 0.00 0.00 0.00 26 L 9.08 4.80 0.00 1.79 1.61 0.95 0.78 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 27 V 8.64 3.62 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.79 0.00 0.00 0.98 0.00 0.00 28 N 8.12 4.54 0.00 2.87 2.93 0.00 0.00 6.22 7.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 G 8.64 3.99 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 0.00 0.00 0.00 0.00 0.00 0.00 30 I 7.93 4.40 2.00 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 1.25 0.84 0.91 0.00 0.00 31 K 8.55 4.67 0.00 1.65 1.61 0.00 1.75 0.00 0.00 1.68 0.00 0.00 2.85 0.00 0.00 2.77 0.00 0.00 0.00 0.00 1.03 0.47 7.81 32 L 8.67 4.83 0.00 1.51 1.48 0.92 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 0.00 0.00 0.00 0.00 0.00 0.00 33 Q 8.83 4.80 0.00 1.82 1.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.76 7.13 0.00 0.00 0.00 0.00 0.00 2.15 2.25 0.00 34 G 7.05 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 35 Q 8.09 4.87 0.00 1.93 1.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.89 6.93 0.00 0.00 0.00 0.00 0.00 2.24 2.28 0.00 36 I 8.31 4.24 1.87 0.00 0.00 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.22 0.68 1.00 0.00 0.00 37 E 9.02 4.13 0.00 2.00 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 2.30 2.26 0.00 38 S 7.74 4.83 0.00 3.88 3.64 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 0.00 0.00 0.00 0.00 39 F 8.03 5.26 0.00 3.25 2.95 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 0.00 0.00 0.00 40 D 8.66 4.46 0.00 2.68 2.60 0.00 0.00 0.00 0.00 0.00 0.00 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 Q 8.69 3.96 0.00 1.43 1.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.90 6.89 0.00 0.00 0.00 0.00 0.00 2.17 2.18 0.00 42 F 9.01 5.08 0.00 2.98 3.11 0.00 0.00 0.00 0.00 0.00 0.00 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 V 8.09 5.04 1.92 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 0.34 0.00 0.00 0.88 0.00 0.00 44 I 8.70 5.05 1.89 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 1.17 0.70 0.94 0.00 0.00 45 L 9.00 4.71 0.00 1.72 1.65 0.92 nan 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 46 L 9.00 5.00 0.00 1.75 1.51 0.93 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.37 0.00 0.00 0.00 0.00 0.00 0.00 47 K 9.05 4.60 0.00 1.96 1.77 0.00 1.75 0.00 0.00 1.67 0.00 0.00 2.78 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.38 1.21 7.81 48 N 8.18 4.71 0.00 2.91 2.90 0.00 0.00 7.18 7.58 0.00 0.00 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 T 8.71 4.00 4.24 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 0.00 0.00 0.00 1.21 0.00 0.00 50 V 7.52 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 0.86 0.00 0.00 0.93 0.00 0.00 51 S 8.48 4.99 0.00 3.78 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 52 Q 8.50 4.48 0.00 2.10 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.47 6.79 0.00 0.00 0.00 0.00 0.00 2.35 2.23 0.00 53 M 8.68 4.80 0.00 1.97 1.94 0.00 0.00 0.00 0.00 0.00 1.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.36 2.18 0.00 54 V 8.70 4.41 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 1.02 0.00 0.00 0.93 0.00 0.00 55 Y 8.64 4.58 0.00 3.12 2.95 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 0.00 0.00 0.00 56 K 9.33 3.96 0.00 1.98 1.93 0.00 1.70 0.00 0.00 1.69 0.00 0.00 3.07 0.00 0.00 3.14 0.00 0.00 0.00 0.00 1.51 1.52 7.81 57 A 8.30 4.14 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 58 A 8.24 4.57 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 59 I 7.84 4.44 2.03 0.00 0.00 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.22 0.82 1.01 0.00 0.00 60 S 9.07 4.59 0.00 3.89 4.08 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 0.00 0.00 0.00 61 T 7.76 4.78 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 1.20 0.00 0.00 62 V 8.49 4.66 2.19 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 0.92 0.00 0.00 0.97 0.00 0.00 63 V 8.93 4.40 2.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.09 0.00 0.00 1.10 0.00 0.00 64 P 0.00 4.72 0.00 2.09 1.91 0.00 3.84 0.00 0.00 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.10 2.10 0.00 65 S 8.87 4.47 0.00 3.89 4.05 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 66 R 7.69 4.71 0.00 1.85 1.88 0.00 3.09 0.00 0.00 3.21 7.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 1.66 0.00 67 P 0.00 4.34 0.00 2.06 2.06 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 2.04 2.14 0.00 68 V 8.06 4.38 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 0.67 0.00 0.00 0.76 0.00 0.00 69 R 8.51 4.49 0.00 1.76 1.81 0.00 3.22 0.00 0.00 3.23 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.64 0.00 70 L 8.18 4.68 0.00 1.69 1.61 1.08 1.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 0.00 0.00 0.00 0.00 0.00 0.00 71 P 0.00 4.43 0.00 2.05 1.97 0.00 3.72 0.00 0.00 3.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 2.08 0.00