NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.2395 8.3044 120.3265 56.0731 33.2681 175.9036 2 R 3.4620 9.1934 125.4675 55.4001 30.0383 172.2650 3 Q 3.8949 9.2199 124.1484 57.1456 29.3062 173.8753 4 Q 4.0719 7.8332 115.9652 58.2727 29.2776 175.1868 5 L 3.8835 7.9445 118.0404 55.3180 41.0849 177.8997 6 E 3.4236 9.5604 123.3828 53.8135 30.2804 172.6312 7 M 2.8988 8.4100 119.8958 56.0885 30.1217 175.1190 8 Q 4.3611 7.8826 119.9522 54.0379 28.0069 174.5516 9 K 4.6758 7.8319 121.3324 56.1547 40.3500 178.1377 10 K 3.9368 8.0546 119.1916 59.6473 31.8229 178.5515 11 Q 4.0324 8.1119 117.2132 59.1806 28.9095 178.7350 12 I 3.8575 7.6839 120.6051 64.5720 36.9576 177.9906 13 M 4.9471 7.9518 118.7519 58.2630 31.9848 177.2924 14 M 4.1982 7.8342 116.2549 57.2249 32.4867 177.2800 15 Q 4.4175 7.9693 117.5917 56.3929 30.1952 176.6371 16 I 4.4342 6.3931 110.6658 61.0498 40.1954 173.3438 17 L 4.7432 7.5733 122.7085 54.3555 44.6342 174.6420 18 T 4.9826 8.1418 114.9424 58.8945 71.5396 172.9861 19 P 4.3804 0.0000 0.0000 66.1213 31.7692 178.5477 20 E 4.0320 8.2515 117.1106 58.8844 29.3729 178.7827 21 A 4.0858 8.3346 121.4375 55.3054 18.4951 179.9347 22 R 3.8453 7.8984 115.8590 59.6297 30.2531 179.2211 23 S 4.1616 7.9375 112.4641 61.0322 62.1940 176.1114 24 R 3.8407 8.6560 122.4619 59.2534 29.9020 177.8928 25 L 4.5125 8.0054 119.8102 58.6605 41.8677 178.9029 26 A 4.0764 7.6807 118.4159 55.1575 18.6392 178.8582 27 N 4.4305 8.3830 115.8229 56.8715 39.0244 177.2325 28 L 4.5390 8.8879 122.2720 56.7292 41.4214 178.9762 29 R 3.6686 7.9489 118.6994 59.2749 29.8970 177.5974 30 L 4.3414 7.4461 117.0426 57.6692 41.2360 177.0151 31 T 4.0429 8.9270 112.2548 61.4012 68.0887 173.8963 32 R 4.9031 7.7937 116.5546 52.8255 33.9341 175.1022 33 P 4.4512 0.0000 0.0000 65.2822 31.7111 178.6172 34 D 4.4350 8.0421 119.0564 57.2949 40.8706 177.7381 35 F 4.1617 8.3382 120.6651 61.5106 39.2456 177.1008 36 V 2.9303 7.2466 117.2146 65.7665 31.2033 177.6123 37 E 4.0825 7.8523 117.6932 59.5255 29.2425 179.2931 38 Q 3.8484 7.8304 118.7501 59.3539 28.8868 177.9991 39 I 3.5818 7.6031 120.8460 64.3242 36.6612 178.0081 40 E 3.9258 8.6842 120.3967 59.4917 29.2675 179.1830 41 L 4.0132 7.5106 118.4419 58.3793 41.8045 179.9387 42 Q 4.0251 7.8308 117.3392 58.4715 28.5194 178.5993 43 L 3.8570 8.9154 122.3999 58.1651 42.3692 178.7583 44 I 3.6129 8.7647 119.4149 64.2112 37.6816 177.6428 45 Q 3.9849 7.6867 119.0547 58.8894 28.9064 177.9238 46 L 4.0935 7.9191 119.8247 57.6807 41.5534 179.2505 47 A 4.0028 7.9120 119.2273 55.4889 18.5378 179.4676 48 Q 4.0415 7.7110 114.4586 58.2645 29.0298 177.8119 49 M 4.3189 6.9703 118.7134 55.3488 32.9303 176.6334 50 G 4.1733 8.0997 108.3064 43.2296 0.0000 170.9558 51 R 4.7794 6.9936 118.9572 56.9379 37.7400 176.5907 52 V 4.4827 7.4385 111.7389 61.3709 33.7494 175.0748 53 R 4.5315 8.1620 118.8753 54.4828 32.1631 174.9918 54 S 4.8116 8.3580 117.1822 55.4116 65.3022 173.6408 55 K 4.0885 8.4488 124.5315 56.7282 32.8447 176.8958 56 I 3.8455 8.1055 122.2708 61.5621 37.6791 176.8275 57 T 4.2881 8.2585 114.7973 61.1223 71.0290 175.3268 58 D 4.1372 8.1805 121.1684 56.7394 39.1362 178.7718 59 E 3.8810 8.0497 119.9588 59.4532 29.7411 178.9316 60 Q 4.0613 8.0191 117.5735 58.6847 28.8319 178.3820 61 L 4.0815 8.9993 121.2988 57.6834 41.8150 179.2260 62 K 3.7741 8.3774 119.7995 59.8892 32.2520 178.5094 63 E 4.0065 8.0356 118.0355 59.4226 29.1476 179.2392 64 L 4.0551 8.4247 120.8500 57.7059 41.9818 178.6704 65 L 4.2172 8.4079 120.9098 58.3124 41.8153 179.2756 66 K 3.6041 7.7240 116.3766 59.2147 31.9448 179.5184 67 R 4.0797 7.5613 117.3916 59.4610 30.1775 179.1919 68 V 3.8751 8.6348 111.6417 63.0671 31.7916 177.1031 69 A 4.1167 8.5260 123.3683 51.5692 18.6985 178.5602 70 G 3.9666 8.4905 112.9094 45.5945 0.0000 172.7282 71 K 4.4164 8.3025 118.2463 55.6335 33.4555 176.8585 72 K 4.1239 8.1629 120.4502 56.9058 32.3184 175.8464 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 8.30 4.24 0.00 2.02 2.08 0.00 0.00 0.00 0.00 0.00 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.50 2.54 0.00 2 R 9.19 3.46 0.00 2.01 1.93 0.00 3.34 0.00 0.00 3.19 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.68 0.00 3 Q 9.22 3.89 0.00 2.23 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.08 6.85 0.00 0.00 0.00 0.00 0.00 2.22 2.36 0.00 4 Q 7.83 4.07 0.00 2.08 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.66 6.93 0.00 0.00 0.00 0.00 0.00 2.35 2.32 0.00 5 L 7.94 3.88 0.00 1.63 1.69 0.92 0.91 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 6 E 9.56 3.42 0.00 2.01 1.77 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 2.26 2.39 0.00 7 M 8.41 2.90 0.00 2.20 2.26 0.00 0.00 0.00 0.00 0.00 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.45 2.55 0.00 8 Q 7.88 4.36 0.00 2.06 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.63 6.55 0.00 0.00 0.00 0.00 0.00 2.34 2.59 0.00 9 K 7.83 4.68 0.00 1.77 1.75 0.00 1.68 0.00 0.00 1.74 0.00 0.00 2.83 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.43 1.40 7.81 10 K 8.05 3.94 0.00 1.82 1.81 0.00 1.74 0.00 0.00 1.82 0.00 0.00 2.97 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.51 1.54 7.81 11 Q 8.11 4.03 0.00 2.06 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.26 6.84 0.00 0.00 0.00 0.00 0.00 2.37 2.47 0.00 12 I 7.68 3.86 1.96 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 0.65 0.91 0.00 0.00 13 M 7.95 4.95 0.00 2.12 2.12 0.00 0.00 0.00 0.00 0.00 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.76 2.47 0.00 14 M 7.83 4.20 0.00 2.24 2.07 0.00 0.00 0.00 0.00 0.00 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.61 2.57 0.00 15 Q 7.97 4.42 0.00 2.12 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.24 7.39 0.00 0.00 0.00 0.00 0.00 2.32 2.49 0.00 16 I 6.39 4.43 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 1.19 0.45 0.92 0.00 0.00 17 L 7.57 4.74 0.00 1.62 1.66 0.93 0.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.05 0.00 0.00 0.00 0.00 0.00 0.00 18 T 8.14 4.98 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 19 P 0.00 4.38 0.00 2.20 2.18 0.00 3.60 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 2.12 2.14 0.00 20 E 8.25 4.03 0.00 2.12 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 2.40 2.37 0.00 21 A 8.33 4.09 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 22 R 7.90 3.85 0.00 1.88 2.00 0.00 3.14 0.00 0.00 3.27 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 1.70 0.00 23 S 7.94 4.16 0.00 4.09 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 24 R 8.66 3.84 0.00 1.96 2.13 0.00 3.15 0.00 0.00 3.05 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 1.58 0.00 25 L 8.01 4.51 0.00 2.08 1.73 0.57 1.09 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 26 A 7.68 4.08 1.38 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 0.00 0.00 27 N 8.38 4.43 0.00 2.89 2.96 0.00 0.00 7.16 6.60 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 28 L 8.89 4.54 0.00 1.84 1.74 0.17 -0.52 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 29 R 7.95 3.67 0.00 2.15 2.03 0.00 3.26 0.00 0.00 3.31 7.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.71 0.00 30 L 7.45 4.34 0.00 1.95 1.79 0.93 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 0.00 0.00 0.00 0.00 0.00 0.00 31 T 8.93 4.04 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 1.18 0.00 0.00 32 R 7.79 4.90 0.00 1.94 1.90 0.00 3.11 0.00 0.00 3.41 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.62 0.00 33 P 0.00 4.45 0.00 2.28 2.33 0.00 3.73 0.00 0.00 3.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.09 2.07 0.00 34 D 8.04 4.43 0.00 2.77 2.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 F 8.34 4.16 0.00 3.11 3.06 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 36 V 7.25 2.93 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 0.84 0.00 0.00 1.10 0.00 0.00 37 E 7.85 4.08 0.00 2.19 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 2.44 0.00 38 Q 7.83 3.85 0.00 2.18 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.45 6.77 0.00 0.00 0.00 0.00 0.00 2.34 2.41 0.00 39 I 7.60 3.58 1.36 0.00 0.00 1.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 0.65 0.70 0.00 0.00 40 E 8.68 3.93 0.00 2.06 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 0.00 2.17 2.40 0.00 41 L 7.51 4.01 0.00 1.75 1.71 0.93 1.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 0.00 0.00 0.00 0.00 0.00 0.00 42 Q 7.83 4.03 0.00 2.06 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.21 6.81 0.00 0.00 0.00 0.00 0.00 2.36 2.39 0.00 43 L 8.92 3.86 0.00 1.55 1.67 0.90 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 0.00 0.00 0.00 0.00 0.00 0.00 44 I 8.76 3.61 1.87 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 1.61 1.17 0.96 0.00 0.00 45 Q 7.69 3.98 0.00 2.27 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.29 6.73 0.00 0.00 0.00 0.00 0.00 2.36 2.38 0.00 46 L 7.92 4.09 0.00 2.06 1.69 0.93 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 0.00 0.00 0.00 0.00 0.00 0.00 47 A 7.91 4.00 1.35 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 0.00 0.00 48 Q 7.71 4.04 0.00 2.14 2.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.36 6.85 0.00 0.00 0.00 0.00 0.00 2.39 2.53 0.00 49 M 6.97 4.32 0.00 1.99 2.29 0.00 0.00 0.00 0.00 0.00 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.81 2.48 0.00 50 G 8.10 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 0.00 0.00 0.00 0.00 51 R 6.99 4.78 0.00 1.76 1.78 0.00 3.18 0.00 0.00 3.22 7.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.64 0.00 52 V 7.44 4.48 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 0.66 0.00 0.00 0.93 0.00 0.00 53 R 8.16 4.53 0.00 1.74 1.82 0.00 3.14 0.00 0.00 3.15 7.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.56 0.00 54 S 8.36 4.81 0.00 3.78 3.69 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 55 K 8.45 4.09 0.00 1.90 1.81 0.00 1.64 0.00 0.00 1.71 0.00 0.00 3.04 0.00 0.00 2.83 0.00 0.00 0.00 0.00 1.41 1.48 7.81 56 I 8.11 3.85 1.90 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 1.48 0.54 0.96 0.00 0.00 57 T 8.26 4.29 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 1.25 0.00 0.00 58 D 8.18 4.14 0.00 3.05 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 59 E 8.05 3.88 0.00 2.08 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 2.31 2.35 0.00 60 Q 8.02 4.06 0.00 2.16 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.45 6.67 0.00 0.00 0.00 0.00 0.00 2.46 2.46 0.00 61 L 9.00 4.08 0.00 1.85 1.95 1.08 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.91 0.00 0.00 0.00 0.00 0.00 0.00 62 K 8.38 3.77 0.00 1.82 2.04 0.00 1.65 0.00 0.00 1.64 0.00 0.00 2.93 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.40 1.61 7.81 63 E 8.04 4.01 0.00 2.19 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 2.34 2.51 0.00 64 L 8.42 4.06 0.00 1.95 1.84 0.95 0.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 0.00 0.00 0.00 0.00 0.00 0.00 65 L 8.41 4.22 0.00 1.85 1.60 -0.06 0.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.31 0.00 0.00 0.00 0.00 0.00 0.00 66 K 7.72 3.60 0.00 1.90 1.87 0.00 1.63 0.00 0.00 1.69 0.00 0.00 3.10 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.47 1.52 7.81 67 R 7.56 4.08 0.00 1.95 2.01 0.00 3.35 0.00 0.00 3.25 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.68 0.00 68 V 8.63 3.88 2.16 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 0.84 0.00 0.00 1.20 0.00 0.00 69 A 8.53 4.12 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 70 G 8.49 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 0.00 0.00 0.00 71 K 8.30 4.42 0.00 1.76 1.74 0.00 1.74 0.00 0.00 1.63 0.00 0.00 2.94 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.41 1.36 7.81 72 K 8.16 4.12 0.00 1.65 1.59 0.00 1.80 0.00 0.00 1.74 0.00 0.00 3.03 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.31 1.42 7.81