NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4521 8.1627 118.3264 55.3619 33.5793 173.1996 2 Q 4.8859 8.2488 120.2133 52.6626 31.2793 172.6409 3 I 4.8580 9.2083 119.8500 59.1186 42.1078 173.4172 4 F 5.1796 9.0172 121.6715 55.8937 41.6309 175.1474 5 V 4.8610 8.8844 122.3618 61.0306 34.2568 174.0479 6 K 5.2074 9.0543 129.4286 54.7821 35.5305 175.8837 7 T 5.0240 8.6620 116.7328 60.1188 69.9703 175.5152 8 L 4.2595 8.3610 121.1040 56.6026 41.8238 177.9495 9 T 4.2516 7.8905 107.9935 61.4423 69.0808 175.3770 10 G 3.8880 8.0852 109.8729 45.2155 0.0000 173.0433 11 K 4.4042 8.1075 122.1251 55.5907 33.4045 175.6568 12 T 5.2765 8.5926 123.6658 61.7486 71.5460 173.2310 13 I 4.8984 8.7798 118.0267 59.3955 41.4783 174.2078 14 T 4.8473 8.4393 112.7761 60.4340 70.8815 173.8375 15 L 4.8083 8.5667 122.3017 53.1050 46.3717 175.2441 16 E 4.7976 8.6909 121.9401 55.6438 30.3973 175.9456 17 V 4.7001 8.8206 117.3670 59.9194 36.4675 174.2917 18 E 4.7299 9.3641 120.6652 53.8956 32.5437 175.8999 19 P 4.1435 0.0000 0.0000 65.7599 31.5073 178.2064 20 S 4.4180 7.8695 109.5442 58.6791 63.8575 174.0506 21 D 4.4461 8.0921 123.6696 54.5324 41.3129 176.2778 22 T 4.6692 8.2448 113.9328 61.2585 71.1699 175.7774 23 I 3.7181 8.6338 123.5864 64.6116 37.0958 178.3425 24 E 3.9240 8.5610 120.4227 59.4561 29.5481 178.6525 25 N 4.3341 8.0507 115.9481 56.3420 38.6580 177.3667 26 V 3.6006 7.8334 119.6049 65.9122 31.5475 178.1776 27 K 4.3481 8.6778 119.6945 58.9217 31.8518 179.1512 28 A 3.9941 8.0015 121.0649 55.0504 18.2834 179.8881 29 K 3.9654 7.9479 116.8460 59.5948 32.1109 179.7124 30 I 3.7615 7.9359 120.2733 64.2139 36.9242 178.2907 31 Q 4.1450 8.2422 122.0143 58.6446 28.6789 177.8236 32 D 4.3458 7.9519 118.8986 57.3341 40.9743 178.5949 33 K 4.1167 7.9535 118.5209 58.9018 32.4524 177.8484 34 E 4.6208 8.6254 115.0899 55.1855 30.9531 177.1551 35 G 3.9203 8.4208 107.5886 45.3058 0.0000 173.6328 36 I 4.0270 7.3758 121.6657 59.6929 37.9956 173.7548 37 P 4.4741 0.0000 0.0000 61.8729 32.1110 175.4954 38 P 4.2760 0.0000 0.0000 65.8018 31.3949 178.3604 39 D 4.4083 8.0534 115.8536 55.6593 39.5822 176.7643 40 Q 4.6365 8.0730 117.4509 55.3778 29.3421 174.5773 41 Q 4.9233 7.9989 118.5597 54.2234 31.4501 174.8539 42 R 4.7544 8.9662 121.6557 54.4230 34.0548 174.2160 43 L 5.2410 8.5529 123.0993 53.1027 44.7923 175.3817 44 I 5.1308 8.7000 123.0359 59.6326 41.1389 174.3172 45 F 5.0260 8.9898 127.2116 57.2447 43.2838 173.9626 46 A 3.3264 8.4499 126.2163 53.2008 15.8050 178.4896 47 G 3.9092 8.3523 105.2399 47.0812 0.0000 174.3892 48 K 4.5856 7.6484 118.9804 53.9480 35.0386 175.0795 49 Q 4.5576 8.5091 124.1752 56.0519 29.4814 175.5103 50 L 4.1694 8.7351 127.4845 54.3986 43.0120 176.4363 51 E 4.3522 9.4494 122.9131 55.7992 30.3936 177.7431 52 D 4.3740 9.1542 124.1586 57.1719 41.1109 178.1453 53 G 3.9066 7.9684 104.7549 45.6364 0.0000 173.7042 54 R 4.3960 7.8599 119.9351 55.5661 31.3251 175.7012 55 T 4.9591 8.3893 110.6096 60.1163 72.1747 175.7766 56 L 4.0404 8.4017 121.7559 58.0992 41.6092 180.1303 57 S 4.1200 8.4415 114.4501 61.6357 62.6119 176.1045 58 D 4.2969 7.9464 121.5059 56.8496 40.5807 177.5583 59 Y 4.6165 7.3057 113.7837 56.6877 38.4538 175.0763 60 N 4.1745 8.0376 116.2311 54.2195 36.7487 174.6821 61 I 3.5664 7.5975 119.3447 60.8307 37.4965 176.4630 62 Q 4.4882 8.1916 125.1070 53.5817 30.3440 175.4233 63 K 3.9989 8.3112 118.3911 58.8602 32.6034 176.8674 64 E 3.9294 9.1304 119.9954 56.9144 27.8676 174.9218 65 S 4.5605 7.9228 115.7628 59.1947 64.3161 173.1225 66 T 5.1846 8.6341 118.4186 62.1806 70.0935 174.0172 67 L 4.9985 9.0075 126.7586 53.7001 44.2710 175.3489 68 H 5.2253 8.9596 119.5811 54.5025 31.2206 173.7533 69 L 5.0449 8.9337 124.3219 53.3933 44.2941 175.0630 70 V 4.5206 8.8913 126.7139 61.1830 34.0071 174.4578 71 L 5.0770 8.4533 126.5815 53.5765 43.8736 176.0973 72 R 4.5431 8.8562 121.4987 54.7683 33.2776 174.0422 73 L 4.5523 8.3478 127.6345 53.2563 45.2192 174.9074 74 R 3.9996 8.6284 125.1265 58.2196 30.2976 177.0438 75 G 3.9513 9.1982 111.3972 45.0694 0.0000 173.4261 76 G 3.7279 7.9754 113.4086 45.5918 0.0000 173.5923 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 M 8.16 4.45 0.00 2.08 2.23 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.49 2.67 0.00 2 Q 8.25 4.89 0.00 2.08 1.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.25 6.75 0.00 0.00 0.00 0.00 0.00 1.68 1.99 0.00 3 I 9.21 4.86 1.90 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.13 0.99 0.82 0.00 0.00 4 F 9.02 5.18 0.00 3.06 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 5 V 8.88 4.86 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 0.96 0.00 0.00 0.93 0.00 0.00 6 K 9.05 5.21 0.00 1.81 1.49 0.00 1.65 0.00 0.00 1.70 0.00 0.00 2.92 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.34 1.52 7.81 7 T 8.66 5.02 4.26 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 1.23 0.00 0.00 8 L 8.36 4.26 0.00 1.66 1.76 0.89 0.76 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 9 T 7.89 4.25 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 1.22 0.00 0.00 10 G 8.09 3.89 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 0.00 0.00 0.00 11 K 8.11 4.40 0.00 1.88 1.70 0.00 1.58 0.00 0.00 1.66 0.00 0.00 2.89 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.41 1.43 7.81 12 T 8.59 5.28 4.29 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 1.33 0.00 0.00 13 I 8.78 4.90 1.88 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 1.43 0.91 0.95 0.00 0.00 14 T 8.44 4.85 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 1.15 0.00 0.00 15 L 8.57 4.81 0.00 1.46 1.47 0.89 0.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.24 0.00 0.00 0.00 0.00 0.00 0.00 16 E 8.69 4.80 0.00 1.81 1.85 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 2.21 2.24 0.00 17 V 8.82 4.70 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 0.63 0.00 0.00 0.86 0.00 0.00 18 E 9.36 4.73 0.00 1.79 1.78 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 2.18 2.37 0.00 19 P 0.00 4.14 0.00 2.15 2.10 0.00 3.56 0.00 0.00 3.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.10 2.07 0.00 20 S 7.87 4.42 0.00 3.96 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 21 D 8.09 4.45 0.00 2.86 2.62 0.00 0.00 0.00 0.00 0.00 0.00 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 T 8.24 4.67 4.45 0.00 0.00 0.00 0.00 0.00 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 23 I 8.63 3.72 2.18 0.00 0.00 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.84 1.03 0.92 0.00 0.00 24 E 8.56 3.92 0.00 2.21 1.96 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 2.31 2.41 0.00 25 N 8.05 4.33 0.00 2.96 2.85 0.00 0.00 6.75 7.68 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 26 V 7.83 3.60 2.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.01 0.00 0.00 0.98 0.00 0.00 27 K 8.68 4.35 0.00 2.02 1.85 0.00 1.90 0.00 0.00 1.88 0.00 0.00 3.08 0.00 0.00 3.09 0.00 0.00 0.00 0.00 1.60 1.49 7.81 28 A 8.00 3.99 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 29 K 7.95 3.97 0.00 2.00 1.85 0.00 1.65 0.00 0.00 1.72 0.00 0.00 2.92 0.00 0.00 3.12 0.00 0.00 0.00 0.00 1.44 1.65 7.81 30 I 7.94 3.76 2.13 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 1.40 0.67 0.94 0.00 0.00 31 Q 8.24 4.14 0.00 2.18 2.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.34 6.78 0.00 0.00 0.00 0.00 0.00 2.35 2.39 0.00 32 D 7.95 4.35 0.00 2.85 2.72 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 33 K 7.95 4.12 0.00 1.84 1.82 0.00 1.73 0.00 0.00 1.69 0.00 0.00 3.03 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.45 1.47 7.81 34 E 8.63 4.62 0.00 2.00 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 2.23 2.43 0.00 35 G 8.42 3.92 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 I 7.38 4.03 1.87 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 1.42 1.13 0.92 0.00 0.00 37 P 0.00 4.47 0.00 2.29 1.97 0.00 3.62 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 2.26 2.11 0.00 38 P 0.00 4.28 0.00 2.17 2.24 0.00 3.60 0.00 0.00 3.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.12 2.09 0.00 39 D 8.05 4.41 0.00 2.78 2.81 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 40 Q 8.07 4.64 0.00 2.29 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.98 6.82 0.00 0.00 0.00 0.00 0.00 2.53 2.28 0.00 41 Q 8.00 4.92 0.00 2.13 1.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.93 6.76 0.00 0.00 0.00 0.00 0.00 2.30 2.52 0.00 42 R 8.97 4.75 0.00 1.77 1.78 0.00 3.40 0.00 0.00 3.17 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 1.72 0.00 43 L 8.55 5.24 0.00 1.56 1.53 0.92 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 0.00 0.00 0.00 0.00 0.00 0.00 44 I 8.70 5.13 1.92 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 1.30 1.31 0.94 0.00 0.00 45 F 8.99 5.03 0.00 2.98 2.69 0.00 0.00 0.00 0.00 0.00 0.00 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 A 8.45 3.33 1.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 G 8.35 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 48 K 7.65 4.59 0.00 1.79 1.68 0.00 1.70 0.00 0.00 1.61 0.00 0.00 2.97 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.34 1.52 7.81 49 Q 8.51 4.56 0.00 2.06 2.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.67 6.98 0.00 0.00 0.00 0.00 0.00 2.34 2.39 0.00 50 L 8.74 4.17 0.00 1.42 1.33 0.70 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 0.00 0.00 0.00 0.00 0.00 0.00 51 E 9.45 4.35 0.00 2.06 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 2.42 2.53 0.00 52 D 9.15 4.37 0.00 2.76 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 G 7.97 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 54 R 7.86 4.40 0.00 2.13 1.59 0.00 3.00 0.00 0.00 2.85 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.56 0.00 55 T 8.39 4.96 4.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.26 0.00 0.00 56 L 8.40 4.04 0.00 1.86 1.71 0.94 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.87 0.00 0.00 0.00 0.00 0.00 0.00 57 S 8.44 4.12 0.00 4.00 4.10 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 58 D 7.95 4.30 0.00 2.65 2.38 0.00 0.00 0.00 0.00 0.00 0.00 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 Y 7.31 4.62 0.00 3.01 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 60 N 8.04 4.17 0.00 3.01 2.97 0.00 0.00 6.94 6.77 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 61 I 7.60 3.57 1.77 0.00 0.00 0.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.30 0.01 0.58 0.00 0.00 62 Q 8.19 4.49 0.00 2.12 2.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.80 6.93 0.00 0.00 0.00 0.00 0.00 2.35 2.35 0.00 63 K 8.31 4.00 0.00 1.85 1.82 0.00 1.68 0.00 0.00 1.71 0.00 0.00 3.03 0.00 0.00 3.06 0.00 0.00 0.00 0.00 1.42 1.50 7.81 64 E 9.13 3.93 0.00 2.21 2.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.44 2.57 0.00 65 S 7.92 4.56 0.00 3.80 3.89 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 66 T 8.63 5.18 4.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.15 0.00 0.00 67 L 9.01 5.00 0.00 1.59 1.60 0.87 0.73 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 68 H 8.96 5.23 0.00 3.18 3.23 0.00 5.76 0.00 0.00 0.00 0.00 6.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 L 8.93 5.04 0.00 1.74 1.52 0.99 0.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.39 0.00 0.00 0.00 0.00 0.00 0.00 70 V 8.89 4.52 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 0.94 0.00 0.00 71 L 8.45 5.08 0.00 1.57 1.57 0.93 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 0.00 0.00 0.00 0.00 0.00 0.00 72 R 8.86 4.54 0.00 1.83 1.73 0.00 3.09 0.00 0.00 3.10 7.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.55 0.00 73 L 8.35 4.55 0.00 1.71 1.44 0.92 0.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 0.00 0.00 0.00 0.00 0.00 0.00 74 R 8.63 4.00 0.00 1.84 1.88 0.00 3.27 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 1.64 1.65 0.00 75 G 9.20 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 0.00 0.00 0.00 76 G 7.98 3.73 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 0.00 0.00 0.00