NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 3 L 4.2084 8.1801 120.7653 54.1637 41.7998 175.2825 4 A 4.4424 7.7013 127.2476 49.8501 20.2458 174.6957 5 A 4.7376 8.8652 122.5012 51.3528 22.3818 174.4379 6 D 4.5514 8.6157 116.7345 55.3485 38.6126 174.6887 7 T 4.1857 7.0516 106.5192 60.4570 69.7245 172.4429 8 P 4.4924 0.0000 0.0000 62.6231 32.0235 175.9763 9 T 4.4916 8.0571 109.5512 59.4811 70.9025 173.6635 10 A 4.1570 8.5433 128.5078 52.1111 18.9575 177.2952 11 C 4.9347 8.5835 120.0502 55.1714 43.4155 173.9642 12 C 4.8182 8.2747 119.3799 55.6205 41.2534 173.9388 13 F 4.4843 8.4392 121.9974 57.0320 39.3892 174.8498 14 S 4.1255 7.2185 113.7048 57.8726 65.1074 173.4168 15 Y 5.2034 7.8638 117.5892 56.0115 40.6441 175.9011 16 T 4.1746 8.9299 118.4136 62.2710 68.0387 174.7934 17 S 4.3989 8.7649 122.8284 60.1200 63.8962 174.4030 18 R 4.2882 7.6569 119.3512 54.4599 31.3657 174.6918 19 Q 3.1342 7.8359 123.7414 54.2918 29.7332 175.6156 20 I 3.9323 7.7050 126.4003 60.2260 38.2451 174.2230 21 P 4.1985 0.0000 0.0000 62.5022 31.9429 177.5388 22 Q 3.4534 8.3889 123.0650 58.7544 29.1316 177.2514 23 N 4.5897 7.8148 112.6770 54.0877 37.9108 175.2533 24 F 4.8038 8.0683 117.8889 58.0978 39.6028 174.9738 25 I 4.7752 7.6109 122.5098 59.9685 38.2810 175.1460 26 A 4.6142 9.5706 127.7292 53.7565 20.5363 176.2665 27 A 4.6960 7.7043 114.9300 51.6206 22.8804 174.5375 28 Y 5.2816 7.6978 115.6741 55.8874 41.3685 174.6949 29 F 4.4277 8.9489 117.7924 55.9426 43.8573 173.7301 30 E 4.9386 8.7754 121.3711 55.7479 30.6684 176.3980 31 T 4.2523 8.5053 113.7297 60.9003 70.2681 174.6145 32 S 4.1403 8.6587 117.9128 58.4676 62.8620 175.3336 33 S 4.2294 8.8064 121.7268 61.4113 62.5399 175.7115 34 Q 4.1275 8.2530 119.4421 58.1469 28.7491 176.0681 35 C 4.5089 8.0463 115.7473 56.4820 40.6968 174.1540 36 S 4.0814 8.4771 116.6609 60.3127 62.9979 174.5623 37 K 4.6989 7.3806 118.5008 53.3090 35.2135 173.9845 38 P 4.4985 0.0000 0.0000 63.1001 32.2833 175.6465 39 G 4.1579 7.8126 103.6337 45.7016 0.0000 172.1433 40 V 4.7755 8.2291 121.5062 60.7580 34.6555 174.2372 41 I 4.9329 8.6400 128.3744 59.7808 39.3375 174.6876 42 F 5.3407 9.2639 126.3440 56.0936 41.4663 174.5109 43 L 5.3501 9.4766 124.8438 53.5565 44.3358 176.2942 44 T 5.2570 8.9971 117.1846 60.4808 70.1152 176.0514 45 K 4.0663 8.7591 121.0500 59.0533 32.2062 178.1242 46 R 4.4327 7.8176 116.3874 56.3539 30.2875 177.0311 47 S 4.0879 8.1667 111.6656 58.9470 61.0917 170.4539 48 R 4.3358 8.1956 121.0062 56.1075 31.0722 175.4026 49 Q 5.2642 8.7158 122.1846 54.4008 30.9564 175.1649 50 V 4.5883 8.8940 123.0126 61.2711 35.0704 173.6946 51 C 5.1788 9.0474 125.1623 56.8127 42.7683 172.4239 52 A 5.1884 9.3825 124.8836 49.8551 22.9521 174.9138 53 D 3.3700 8.2801 120.0952 52.7986 40.9020 175.3677 54 P 4.0639 0.0000 0.0000 64.7357 31.4085 177.4901 55 S 4.3592 8.0414 111.5520 58.7815 64.0121 174.9551 56 E 4.2821 7.6865 121.8564 55.6825 31.4773 177.3423 57 E 3.9388 8.5857 121.7250 59.3210 29.6632 179.6642 58 W 4.2106 8.2211 116.3831 59.4517 27.9339 178.4283 59 V 2.6821 6.2851 118.2927 65.6624 31.0179 177.8763 60 Q 3.8139 7.5333 117.2381 58.7684 28.4732 178.9447 61 K 4.0224 8.0245 120.7457 59.5499 32.3533 178.6242 62 Y 4.0984 8.4571 117.3883 60.9906 37.6931 178.5292 63 V 3.2355 8.1250 119.4111 65.9031 31.5742 177.9398 64 S 3.9980 7.9402 112.7560 61.6481 62.0303 175.9058 65 D 4.3993 7.9604 120.1256 57.1197 40.3944 178.7190 66 L 4.1763 7.7750 119.4013 57.8994 41.5637 179.2034 67 E 4.1834 8.2562 117.2784 58.9691 29.4317 178.5795 68 L 4.5474 8.4668 116.5519 53.7092 42.6140 176.6772 69 S 4.6456 7.2987 118.6036 58.0399 64.5611 172.8292 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 L 8.18 4.21 0.00 1.68 1.57 0.92 0.42 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 4 A 7.70 4.44 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 5 A 8.87 4.74 1.23 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 0.00 0.00 6 D 8.62 4.55 0.00 2.80 2.73 0.00 0.00 0.00 0.00 0.00 0.00 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 T 7.05 4.19 4.21 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 1.19 0.00 0.00 8 P 0.00 4.49 0.00 2.05 2.02 0.00 3.59 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 2.01 2.06 0.00 9 T 8.06 4.49 4.21 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 1.20 0.00 0.00 10 A 8.54 4.16 1.23 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 0.00 0.00 11 C 8.58 4.93 0.00 2.70 2.44 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 12 C 8.27 4.82 0.00 2.92 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 13 F 8.44 4.48 0.00 2.99 2.99 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 14 S 7.22 4.13 0.00 3.85 3.74 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 15 Y 7.86 5.20 0.00 3.05 2.91 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 16 T 8.93 4.17 4.52 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 1.67 0.00 0.00 17 S 8.76 4.40 0.00 4.05 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 18 R 7.66 4.29 0.00 1.74 1.82 0.00 3.19 0.00 0.00 3.09 7.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 1.47 0.00 19 Q 7.84 3.13 0.00 1.33 1.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.36 6.73 0.00 0.00 0.00 0.00 0.00 1.42 1.16 0.00 20 I 7.70 3.93 2.03 0.00 0.00 1.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 0.62 1.05 0.00 0.00 21 P 0.00 4.20 0.00 1.16 1.45 0.00 3.41 0.00 0.00 3.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.05 1.69 0.00 22 Q 8.39 3.45 0.00 1.53 1.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.79 6.99 0.00 0.00 0.00 0.00 0.00 1.90 1.16 0.00 23 N 7.81 4.59 0.00 2.91 2.88 0.00 0.00 6.01 7.43 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 24 F 8.07 4.80 0.00 3.24 3.07 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 25 I 7.61 4.78 1.81 0.00 0.00 0.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 0.68 1.05 0.00 0.00 26 A 9.57 4.61 1.31 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 0.00 0.00 0.00 0.00 0.00 0.00 27 A 7.70 4.70 1.07 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 0.00 0.00 28 Y 7.70 5.28 0.00 2.61 3.02 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 0.00 0.00 0.00 29 F 8.95 4.43 0.00 2.85 2.82 0.00 0.00 0.00 0.00 0.00 0.00 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 E 8.78 4.94 0.00 1.89 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 0.00 2.31 2.50 0.00 31 T 8.51 4.25 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 1.19 0.00 0.00 32 S 8.66 4.14 0.00 3.85 3.76 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 33 S 8.81 4.23 0.00 4.00 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 34 Q 8.25 4.13 0.00 2.03 2.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.42 6.95 0.00 0.00 0.00 0.00 0.00 2.39 2.32 0.00 35 C 8.05 4.51 0.00 3.01 2.83 0.00 0.00 0.00 0.00 0.00 0.00 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 S 8.48 4.08 0.00 4.04 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 37 K 7.38 4.70 0.00 1.74 1.76 0.00 1.70 0.00 0.00 1.51 0.00 0.00 3.01 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.32 1.32 7.81 38 P 0.00 4.50 0.00 2.14 2.04 0.00 3.88 0.00 0.00 3.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.05 1.98 0.00 39 G 7.81 4.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 V 8.23 4.78 1.64 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 -0.01 0.00 0.00 0.69 0.00 0.00 41 I 8.64 4.93 1.98 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 1.27 0.53 1.02 0.00 0.00 42 F 9.26 5.34 0.00 3.18 3.10 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 0.00 0.00 0.00 0.00 43 L 9.48 5.35 0.00 2.00 1.85 1.03 1.08 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 44 T 9.00 5.26 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 1.41 0.00 0.00 45 K 8.76 4.07 0.00 1.72 1.91 0.00 1.75 0.00 0.00 1.71 0.00 0.00 3.01 0.00 0.00 3.22 0.00 0.00 0.00 0.00 1.48 1.68 7.81 46 R 7.82 4.43 0.00 1.76 1.91 0.00 3.37 0.00 0.00 3.16 7.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 1.46 0.00 47 S 8.17 4.09 0.00 4.07 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 48 R 8.20 4.34 0.00 1.81 1.92 0.00 3.31 0.00 0.00 3.21 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.80 0.00 49 Q 8.72 5.26 0.00 1.99 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.57 6.69 0.00 0.00 0.00 0.00 0.00 2.36 2.39 0.00 50 V 8.89 4.59 2.39 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 1.30 0.00 0.00 1.10 0.00 0.00 51 C 9.05 5.18 0.00 3.05 3.29 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 0.00 0.00 0.00 52 A 9.38 5.19 1.13 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 0.00 0.00 53 D 8.28 3.37 0.00 2.07 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 0.00 0.00 0.00 0.00 54 P 0.00 4.06 0.00 1.92 1.95 0.00 3.28 0.00 0.00 3.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.89 1.83 0.00 55 S 8.04 4.36 0.00 3.88 3.87 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 56 E 7.69 4.28 0.00 1.74 1.90 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 2.35 2.27 0.00 57 E 8.59 3.94 0.00 2.06 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 2.39 2.37 0.00 58 W 8.22 4.21 0.00 3.28 3.18 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 59 V 6.29 2.68 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 0.78 0.00 0.00 -0.74 0.00 0.00 60 Q 7.53 3.81 0.00 2.20 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.22 6.60 0.00 0.00 0.00 0.00 0.00 2.24 2.43 0.00 61 K 8.02 4.02 0.00 2.01 2.14 0.00 1.86 0.00 0.00 1.86 0.00 0.00 3.01 0.00 0.00 3.08 0.00 0.00 0.00 0.00 1.49 1.69 7.81 62 Y 8.46 4.10 0.00 3.03 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 63 V 8.13 3.24 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 0.04 0.00 0.00 0.56 0.00 0.00 64 S 7.94 4.00 0.00 3.90 3.95 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 65 D 7.96 4.40 0.00 2.79 2.67 0.00 0.00 0.00 0.00 0.00 0.00 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 L 7.77 4.18 0.00 2.02 1.87 1.27 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.84 0.00 0.00 0.00 0.00 0.00 0.00 67 E 8.26 4.18 0.00 1.94 2.05 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 2.58 2.59 0.00 68 L 8.47 4.55 0.00 1.70 1.67 0.91 0.70 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 69 S 7.30 4.65 0.00 3.96 3.97 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