NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4211 8.1633 120.6042 55.4855 34.2171 173.6820 2 Q 4.9136 8.3824 124.4025 52.4308 31.2066 173.0871 3 I 4.5891 8.9421 117.5206 58.9647 42.1663 173.7460 4 F 5.4443 8.7298 121.1033 55.7474 42.3232 174.7724 5 V 4.8650 8.7982 121.4383 61.1029 34.8442 174.3396 6 K 4.8520 8.9825 128.1416 55.4177 33.4454 177.2721 7 T 4.5239 8.8298 116.4449 60.5556 69.8613 175.5142 8 L 3.9369 8.4671 121.2549 57.5818 41.5532 178.4656 9 T 4.2206 7.9333 106.2052 61.0265 69.0046 175.5508 10 G 3.9375 8.2315 110.2377 45.6216 0.0000 174.4246 11 K 4.1616 7.7332 119.3235 56.5240 32.7107 175.7660 12 T 5.0820 8.2990 119.0061 62.1266 69.9213 174.1142 13 I 4.6878 8.7920 119.7679 59.3928 40.9430 174.3439 14 T 5.0206 8.5564 120.4386 62.0353 70.3701 173.8081 15 L 4.7889 8.8281 126.0389 52.7939 45.5982 174.9805 16 E 4.8757 8.6455 123.0445 54.9573 30.5700 175.3484 17 V 4.6952 8.7957 119.7796 59.7582 36.1829 174.9509 18 E 4.5928 9.4040 122.5318 54.4136 31.2294 176.0247 19 P 4.1833 0.0000 0.0000 65.6286 31.4142 177.8004 20 S 4.5835 7.8349 112.2310 57.8892 63.3610 173.7425 21 D 4.4004 7.8961 122.0050 55.2402 41.3245 176.7051 22 T 4.7075 8.2131 113.1911 61.1804 71.4071 176.0603 23 I 3.7637 8.4219 123.1176 64.3892 37.1639 178.4005 24 E 3.9318 8.7308 120.7397 59.4926 29.3044 178.7258 25 N 4.3665 8.2656 116.4814 56.1508 38.5537 177.6528 26 V 3.5602 7.8993 119.6947 65.9627 31.6942 178.0980 27 K 3.9026 8.3860 118.3690 59.5553 31.8618 179.0806 28 A 4.0209 7.9700 120.6205 55.0335 18.1938 179.8536 29 K 3.9164 7.8512 116.9759 59.6707 32.1398 179.5481 30 I 3.6946 7.8474 120.0497 64.4955 36.8064 178.1479 31 Q 4.1502 7.9578 119.0992 59.4783 28.9092 177.9234 32 D 4.5032 7.7543 118.4604 57.3026 40.9068 178.5925 33 K 4.2062 7.7797 118.2115 58.0152 32.3102 177.3834 34 E 4.3027 7.7486 116.7895 55.2415 31.0272 176.1373 35 G 4.0463 8.2792 108.4220 44.1697 0.0000 174.9651 36 R 3.9070 8.8858 115.5811 59.5319 29.0645 179.0361 37 W 4.3384 8.4774 118.7400 59.2687 29.1156 177.7129 38 A 4.3465 8.1880 118.2120 53.3779 17.6703 179.0572 39 L 4.0536 9.7687 117.0053 56.7393 41.7355 178.2153 40 A 4.6346 7.5172 118.2777 51.4391 19.4295 176.8686 41 I 4.1255 7.2414 119.1585 58.9850 37.4975 174.2492 42 P 4.4714 0.0000 0.0000 61.8161 31.8952 175.7148 43 P 4.2522 0.0000 0.0000 65.9359 31.3282 177.4429 44 D 4.7191 8.0343 115.2342 53.7303 39.8494 175.9719 45 Q 4.5139 8.0840 120.6725 56.3203 30.4382 174.4499 46 Q 5.2651 7.9070 117.5545 54.7319 31.2460 175.2193 47 R 4.7569 8.9485 119.2323 54.3691 33.2325 174.1499 48 L 5.0557 8.3967 120.4994 53.8561 43.8184 175.4730 49 I 5.0499 8.8846 123.7180 59.6091 40.8746 174.5081 50 F 5.0516 8.6891 126.9667 57.0638 42.9254 174.3271 51 A 3.4097 9.1085 129.1614 53.1280 15.7485 177.9535 52 G 3.9363 8.1653 108.0231 46.1891 0.0000 174.1088 53 K 4.4112 7.6838 120.2156 54.7695 33.4595 175.5239 54 Q 4.4337 8.4541 121.7313 55.8387 29.3786 175.2872 55 L 3.9653 8.5876 125.3631 53.8063 42.8945 176.2579 56 E 4.4861 9.5892 123.6945 55.2227 30.8975 177.2862 57 D 4.3854 9.1329 123.7633 57.3003 41.0643 178.3933 58 G 3.9050 7.9924 104.6397 45.8652 0.0000 173.4453 59 R 4.5844 7.9156 120.0504 55.3119 32.1698 175.6761 60 T 4.8780 8.8707 111.2889 60.2914 71.1087 175.6272 61 L 3.9481 8.9851 123.2212 58.2389 42.3979 180.3024 62 S 4.1393 8.2732 113.2244 61.2322 63.1849 176.1382 63 D 4.2292 7.9007 120.2999 56.7849 40.5254 176.8180 64 Y 4.6481 7.2543 113.6999 56.8404 38.0610 174.7953 65 N 4.1801 7.8385 116.3462 54.3580 38.0543 174.0698 66 I 3.5843 7.7005 117.2973 60.6205 37.4975 176.0088 67 Q 4.5340 7.9641 124.1393 53.2388 31.1470 174.9005 68 K 4.0905 8.2473 119.7485 58.2334 32.4384 176.0756 69 E 3.8484 9.2252 123.4638 57.0823 27.6978 174.8669 70 S 4.5104 7.7688 115.4779 59.0760 64.1230 173.2310 71 T 5.1313 8.7214 119.8140 62.1856 70.0491 174.2069 72 L 4.9936 9.0875 126.6557 53.6971 44.9835 175.0419 73 H 5.2354 9.1328 117.6401 53.9885 32.0349 172.7602 74 L 4.8848 8.8753 126.6073 54.4629 42.5341 176.0204 75 V 4.6687 8.9666 119.1499 59.1255 36.2167 175.2149 76 L 4.6320 8.4080 121.3832 55.1484 42.6040 177.4521 77 R 4.2198 8.2963 120.4776 56.8942 29.9771 174.6059 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 4.42 0.00 2.16 1.95 0.00 0.00 0.00 0.00 0.00 -0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.51 2.49 0.00 2 Q 8.38 4.91 0.00 1.94 1.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.31 6.62 0.00 0.00 0.00 0.00 0.00 2.25 2.34 0.00 3 I 8.94 4.59 1.81 0.00 0.00 0.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.08 1.17 0.74 0.00 0.00 4 F 8.73 5.44 0.00 2.98 2.94 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 0.00 5 V 8.80 4.87 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 1.06 0.00 0.00 0.92 0.00 0.00 6 K 8.98 4.85 0.00 1.60 1.73 0.00 1.73 0.00 0.00 1.69 0.00 0.00 2.88 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.34 1.46 7.81 7 T 8.83 4.52 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 1.27 0.00 0.00 8 L 8.47 3.94 0.00 1.66 1.78 0.94 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.88 0.00 0.00 0.00 0.00 0.00 0.00 9 T 7.93 4.22 4.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.12 0.00 0.00 10 G 8.23 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 0.00 0.00 0.00 0.00 11 K 7.73 4.16 0.00 1.84 1.74 0.00 1.67 0.00 0.00 1.64 0.00 0.00 2.92 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.45 1.55 7.81 12 T 8.30 5.08 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 1.23 0.00 0.00 13 I 8.79 4.69 1.90 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 1.43 0.92 0.94 0.00 0.00 14 T 8.56 5.02 4.31 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 1.17 0.00 0.00 15 L 8.83 4.79 0.00 1.43 1.46 0.89 0.50 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.34 0.00 0.00 0.00 0.00 0.00 0.00 16 E 8.65 4.88 0.00 1.91 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 2.18 2.34 0.00 17 V 8.80 4.70 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.68 0.00 0.00 0.87 0.00 0.00 18 E 9.40 4.59 0.00 1.86 1.83 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 2.25 2.22 0.00 19 P 0.00 4.18 0.00 2.19 2.29 0.00 3.65 0.00 0.00 3.74 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 20 S 7.83 4.58 0.00 3.86 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 21 D 7.90 4.40 0.00 2.86 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 22 T 8.21 4.71 4.43 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 1.21 0.00 0.00 23 I 8.42 3.76 2.11 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 1.80 1.17 0.92 0.00 0.00 24 E 8.73 3.93 0.00 2.18 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 2.32 2.41 0.00 25 N 8.27 4.37 0.00 2.96 2.84 0.00 0.00 6.68 7.30 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 26 V 7.90 3.56 2.23 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 1.01 0.00 0.00 0.90 0.00 0.00 27 K 8.39 3.90 0.00 1.97 1.86 0.00 1.73 0.00 0.00 1.66 0.00 0.00 2.96 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.47 1.59 7.81 28 A 7.97 4.02 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 7.85 3.92 0.00 1.94 1.86 0.00 1.66 0.00 0.00 1.62 0.00 0.00 2.93 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.45 1.63 7.81 30 I 7.85 3.69 2.02 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 1.41 0.67 0.96 0.00 0.00 31 Q 7.96 4.15 0.00 2.07 2.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.31 6.97 0.00 0.00 0.00 0.00 0.00 2.39 2.43 0.00 32 D 7.75 4.50 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 7.78 4.21 0.00 1.85 1.88 0.00 1.73 0.00 0.00 1.77 0.00 0.00 3.07 0.00 0.00 3.18 0.00 0.00 0.00 0.00 1.48 1.59 7.81 34 E 7.75 4.30 0.00 2.13 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 2.55 2.29 0.00 35 G 8.28 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 0.00 0.00 0.00 36 R 8.89 3.91 0.00 1.92 2.20 0.00 2.94 0.00 0.00 3.33 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 1.45 0.00 37 W 8.48 4.34 0.00 3.42 3.31 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 38 A 8.19 4.35 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 39 L 9.77 4.05 0.00 1.68 1.74 0.88 0.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 0.00 0.00 0.00 0.00 0.00 0.00 40 A 7.52 4.63 1.32 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 0.00 0.00 0.00 41 I 7.24 4.13 1.91 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 1.42 0.93 0.94 0.00 0.00 42 P 0.00 4.47 0.00 2.43 2.19 0.00 3.79 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 2.19 1.97 0.00 43 P 0.00 4.25 0.00 2.25 2.36 0.00 3.70 0.00 0.00 3.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.08 1.96 0.00 44 D 8.03 4.72 0.00 2.82 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 45 Q 8.08 4.51 0.00 2.20 2.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.73 6.80 0.00 0.00 0.00 0.00 0.00 2.28 2.32 0.00 46 Q 7.91 5.27 0.00 1.91 1.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.78 6.42 0.00 0.00 0.00 0.00 0.00 2.31 2.28 0.00 47 R 8.95 4.76 0.00 1.82 1.98 0.00 2.76 0.00 0.00 3.16 7.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.57 0.00 48 L 8.40 5.06 0.00 1.60 1.60 0.91 0.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 0.00 0.00 0.00 0.00 0.00 0.00 49 I 8.88 5.05 1.90 0.00 0.00 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.12 1.13 0.91 0.00 0.00 50 F 8.69 5.05 0.00 3.02 2.77 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 51 A 9.11 3.41 0.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 G 8.17 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 0.00 0.00 0.00 0.00 53 K 7.68 4.41 0.00 1.82 1.70 0.00 1.85 0.00 0.00 1.79 0.00 0.00 3.14 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.42 1.52 7.81 54 Q 8.45 4.43 0.00 2.05 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.69 6.87 0.00 0.00 0.00 0.00 0.00 2.33 2.40 0.00 55 L 8.59 3.97 0.00 1.41 1.37 0.81 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 0.00 0.00 0.00 0.00 0.00 0.00 56 E 9.59 4.49 0.00 2.02 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 2.36 2.44 0.00 57 D 9.13 4.39 0.00 2.80 2.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 G 7.99 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 59 R 7.92 4.58 0.00 2.02 1.73 0.00 3.17 0.00 0.00 3.18 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.66 0.00 60 T 8.87 4.88 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 1.22 0.00 0.00 61 L 8.99 3.95 0.00 1.76 1.73 0.92 0.78 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 62 S 8.27 4.14 0.00 4.02 4.22 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 63 D 7.90 4.23 0.00 2.45 2.30 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 64 Y 7.25 4.65 0.00 3.06 3.04 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 0.00 0.00 0.00 65 N 7.84 4.18 0.00 2.93 2.97 0.00 0.00 7.12 7.54 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 66 I 7.70 3.58 1.81 0.00 0.00 0.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.23 0.62 0.46 0.00 0.00 67 Q 7.96 4.53 0.00 2.10 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.90 6.96 0.00 0.00 0.00 0.00 0.00 2.50 2.44 0.00 68 K 8.25 4.09 0.00 1.68 1.71 0.00 1.83 0.00 0.00 1.68 0.00 0.00 3.00 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.40 1.61 7.81 69 E 9.23 3.85 0.00 2.22 2.32 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 2.40 2.31 0.00 70 S 7.77 4.51 0.00 3.59 3.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 T 8.72 5.13 4.38 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 1.20 0.00 0.00 72 L 9.09 4.99 0.00 1.59 1.59 0.70 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 0.00 0.00 0.00 0.00 0.00 0.00 73 H 9.13 5.24 0.00 3.03 3.19 0.00 5.60 0.00 0.00 0.00 0.00 6.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 L 8.88 4.88 0.00 1.63 1.68 0.99 0.99 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 75 V 8.97 4.67 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 0.72 0.00 0.00 0.97 0.00 0.00 76 L 8.41 4.63 0.00 1.53 1.60 0.92 0.81 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 77 R 8.30 4.22 0.00 1.81 1.87 0.00 3.30 0.00 0.00 3.27 7.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.59 0.00