NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4562 8.1633 118.3260 55.2827 33.1978 173.7038 2 Q 4.8769 8.4335 122.8340 52.1207 31.2863 173.2074 3 I 4.3718 9.1776 117.8980 58.9293 41.7815 173.7744 4 F 5.4880 8.2177 121.2937 55.8654 41.7529 174.8427 5 V 4.7169 9.2202 123.6286 61.1843 33.9489 174.2959 6 K 4.9009 9.3430 129.1885 55.4622 33.2927 176.9369 7 T 4.1813 8.1780 119.8523 61.5162 70.4562 173.7897 8 L 4.4126 8.3972 119.3191 56.7898 43.4939 179.1609 9 T 3.8733 7.9274 106.2421 61.7525 68.1266 176.4006 10 G 3.9727 8.0340 109.4215 46.2141 0.0000 174.3957 11 K 4.1625 7.6765 122.3125 56.6849 33.2483 175.6521 12 T 4.9691 8.4907 123.8571 62.3333 70.4145 173.9386 13 I 4.5008 8.9458 126.8972 59.9504 39.5663 174.7073 14 T 4.9263 8.6225 124.1349 62.5730 69.7746 174.2766 15 L 4.7945 8.8664 126.0229 52.8685 45.6463 175.4172 16 E 4.5159 8.8020 123.1724 55.9158 30.3165 175.9311 17 V 4.6289 8.1501 117.2411 59.7081 36.1833 174.5073 18 E 4.7309 9.0107 118.8579 54.2844 33.3789 176.0085 19 P 4.2282 0.0000 0.0000 65.4076 31.6047 178.1492 20 S 4.5354 7.8629 110.0832 58.6617 63.8525 174.1185 21 D 4.4568 7.9609 123.0486 54.6019 41.4532 176.1582 22 T 4.7724 8.0664 112.1482 60.4799 70.6661 175.9783 23 I 3.7996 8.4946 125.3501 65.0418 36.8827 179.0781 24 E 4.0098 8.0893 118.8334 61.5610 29.6035 181.6552 25 N 4.5859 8.0153 117.0729 55.9384 38.5220 177.8553 26 V 3.5984 7.6049 119.3618 65.9530 31.7716 178.1416 27 K 4.2378 8.5044 119.3873 58.7543 31.7702 179.2244 28 A 4.0312 8.0279 121.2585 55.1744 17.9291 179.9014 29 K 3.9629 7.9953 116.5560 59.5314 32.0541 179.7594 30 I 3.7939 7.9191 120.3729 64.1643 36.9815 178.1874 31 Q 4.0162 8.6293 121.0545 59.2796 28.6551 178.0224 32 D 4.4074 8.1521 119.1551 56.5890 40.8396 177.9556 33 K 4.3462 7.6188 117.0389 57.5770 33.2749 177.7390 34 E 4.5219 8.6121 116.9969 55.3312 30.4330 177.1403 35 G 3.7954 7.8053 106.1417 45.9406 0.0000 173.2075 36 I 4.2690 7.5367 120.5041 58.1863 37.9419 173.8141 37 P 4.3031 0.0000 0.0000 62.4431 31.6988 175.2925 38 P 4.2350 0.0000 0.0000 65.9963 31.3174 178.0371 39 D 4.5406 8.0785 114.9407 55.2642 39.7789 176.4380 40 Q 4.6713 8.2062 119.0195 55.6379 29.9873 174.5125 41 Q 4.9955 8.1905 119.0112 53.9870 32.2139 174.4567 42 R 4.8116 8.9123 123.6896 54.4455 33.2774 173.8772 43 L 5.2727 8.5440 125.5502 53.0303 44.8052 175.2413 44 I 4.9750 8.9003 124.0613 59.4390 40.8219 174.3422 45 F 4.9335 8.7921 127.6873 56.9526 42.5301 174.3818 46 A 3.5862 9.2830 128.0107 52.9309 16.0431 177.3656 47 G 3.9154 8.5368 104.6015 46.7803 0.0000 174.0174 48 K 4.5601 8.0969 119.9268 53.9338 34.4601 175.5323 49 Q 4.5950 8.6138 124.9949 56.2373 29.8178 174.9093 50 L 4.3530 8.1223 124.6936 53.0254 44.2457 175.6224 51 E 4.6924 9.0934 122.0051 54.5707 31.7399 176.9256 52 D 4.4986 9.1518 123.5271 57.7001 41.3631 179.6943 53 G 3.5280 8.1763 106.7370 48.4975 0.0000 174.5031 54 R 4.0203 7.4768 119.0811 55.8801 30.7291 176.5335 55 T 4.7294 8.1279 110.2176 60.2723 70.7028 175.9475 56 L 4.0225 8.4355 122.0604 58.0055 41.6698 179.8696 57 S 4.3317 7.6972 110.5227 59.9130 63.3516 176.0456 58 D 4.2106 7.7803 121.3962 57.9894 40.4632 177.0081 59 Y 4.3729 7.6907 112.5878 57.7322 37.9595 174.6291 60 N 4.1452 7.3832 115.7123 54.6305 37.5787 174.2271 61 I 3.7484 7.3447 117.9032 60.3398 38.1548 175.9947 62 Q 4.8032 8.0881 126.0378 53.9270 31.1177 175.1617 63 R 3.9079 8.2957 114.4501 58.0613 30.0748 176.3669 64 E 3.5550 8.9308 118.5849 57.1860 28.2250 174.8966 65 S 4.5464 7.5526 115.0651 59.0561 64.0752 173.2335 66 T 5.1483 8.7484 120.2918 62.2729 70.0111 174.0858 67 L 5.0521 9.3722 126.1338 53.5111 44.9877 174.9474 68 H 5.3454 9.1128 118.8568 54.0848 31.4818 173.3179 69 L 5.0372 9.0021 125.2730 53.3639 43.9284 175.5503 70 V 4.3303 9.0591 127.3674 61.0861 33.3026 174.6487 71 L 4.7803 8.5887 128.6364 54.5482 42.7127 177.4677 72 R 4.3402 8.5805 120.6464 55.1690 28.7769 175.4577 73 L 4.4192 8.4486 125.7193 55.7525 43.7037 177.4483 74 R 4.6313 7.7217 120.2662 56.0105 30.2751 174.6264 75 G 3.9877 8.7643 100.1505 46.3524 0.0000 173.1221 76 G 3.7055 7.6982 113.2459 44.9772 0.0000 172.0673 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 4.46 0.00 2.06 2.22 0.00 0.00 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.63 2.54 0.00 2 Q 8.43 4.88 0.00 1.87 1.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.32 6.77 0.00 0.00 0.00 0.00 0.00 2.44 2.35 0.00 3 I 9.18 4.37 1.89 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 1.12 1.24 0.81 0.00 0.00 4 F 8.22 5.49 0.00 3.12 2.92 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 5 V 9.22 4.72 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 1.01 0.00 0.00 0.95 0.00 0.00 6 K 9.34 4.90 0.00 1.76 1.77 0.00 1.75 0.00 0.00 1.71 0.00 0.00 2.90 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.42 1.41 7.81 7 T 8.18 4.18 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 1.23 0.00 0.00 8 L 8.40 4.41 0.00 1.74 1.68 0.92 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.86 0.00 0.00 0.00 0.00 0.00 0.00 9 T 7.93 3.87 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 10 G 8.03 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 11 K 7.68 4.16 0.00 1.87 1.70 0.00 1.63 0.00 0.00 1.66 0.00 0.00 2.88 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.45 1.43 7.81 12 T 8.49 4.97 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 1.24 0.00 0.00 13 I 8.95 4.50 1.99 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 0.97 0.94 0.00 0.00 14 T 8.62 4.93 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 1.30 0.00 0.00 15 L 8.87 4.79 0.00 1.46 1.47 0.91 0.65 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 8.80 4.52 0.00 1.83 1.87 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 2.26 2.26 0.00 17 V 8.15 4.63 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 0.64 0.00 0.00 0.89 0.00 0.00 18 E 9.01 4.73 0.00 1.94 1.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.19 2.39 0.00 19 P 0.00 4.23 0.00 2.15 2.07 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 2.09 2.04 0.00 20 S 7.86 4.54 0.00 3.96 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 21 D 7.96 4.46 0.00 2.92 2.61 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 0.00 0.00 0.00 0.00 22 T 8.07 4.77 4.36 0.00 0.00 0.00 0.00 0.00 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 23 I 8.49 3.80 2.03 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 1.77 1.26 0.91 0.00 0.00 24 E 8.09 4.01 0.00 2.01 1.98 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 2.25 2.24 0.00 25 N 8.02 4.59 0.00 3.00 2.89 0.00 0.00 6.70 6.98 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 26 V 7.60 3.60 2.21 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 1.05 0.00 0.00 0.98 0.00 0.00 27 K 8.50 4.24 0.00 1.99 1.85 0.00 1.82 0.00 0.00 1.90 0.00 0.00 2.94 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.46 1.58 7.81 28 A 8.03 4.03 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 29 K 8.00 3.96 0.00 2.00 1.86 0.00 1.65 0.00 0.00 1.63 0.00 0.00 2.93 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.45 1.47 7.81 30 I 7.92 3.79 2.13 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 0.73 0.96 0.00 0.00 31 Q 8.63 4.02 0.00 2.19 2.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.33 6.79 0.00 0.00 0.00 0.00 0.00 2.36 2.40 0.00 32 D 8.15 4.41 0.00 2.79 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 7.62 4.35 0.00 1.73 1.85 0.00 1.69 0.00 0.00 1.72 0.00 0.00 3.03 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.40 1.60 7.81 34 E 8.61 4.52 0.00 2.07 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 2.27 2.45 0.00 35 G 7.81 3.80 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 0.00 0.00 0.00 36 I 7.54 4.27 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 1.47 0.94 0.92 0.00 0.00 37 P 0.00 4.30 0.00 2.44 2.21 0.00 3.73 0.00 0.00 3.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.08 2.02 0.00 38 P 0.00 4.23 0.00 2.20 2.17 0.00 3.60 0.00 0.00 3.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.12 2.10 0.00 39 D 8.08 4.54 0.00 2.79 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 40 Q 8.21 4.67 0.00 2.19 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.22 6.79 0.00 0.00 0.00 0.00 0.00 2.46 2.31 0.00 41 Q 8.19 5.00 0.00 2.13 1.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.34 6.75 0.00 0.00 0.00 0.00 0.00 2.26 2.46 0.00 42 R 8.91 4.81 0.00 1.86 1.81 0.00 3.17 0.00 0.00 3.17 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 1.65 0.00 43 L 8.54 5.27 0.00 1.58 1.50 0.91 0.85 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 8.90 4.97 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 1.14 1.09 0.93 0.00 0.00 45 F 8.79 4.93 0.00 3.01 2.76 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 46 A 9.28 3.59 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 G 8.54 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 48 K 8.10 4.56 0.00 1.86 1.74 0.00 1.74 0.00 0.00 1.60 0.00 0.00 2.91 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.36 1.54 7.81 49 Q 8.61 4.59 0.00 2.05 1.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.77 6.75 0.00 0.00 0.00 0.00 0.00 2.32 2.38 0.00 50 L 8.12 4.35 0.00 1.44 1.24 0.78 0.07 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 51 E 9.09 4.69 0.00 2.03 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 2.31 2.41 0.00 52 D 9.15 4.50 0.00 2.75 2.76 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 53 G 8.18 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 0.00 0.00 0.00 54 R 7.48 4.02 0.00 2.04 1.80 0.00 3.03 0.00 0.00 2.70 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.54 0.00 55 T 8.13 4.73 4.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.24 0.00 0.00 56 L 8.44 4.02 0.00 1.72 1.70 0.94 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.85 0.00 0.00 0.00 0.00 0.00 0.00 57 S 7.70 4.33 0.00 4.03 4.07 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 58 D 7.78 4.21 0.00 2.36 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 0.00 0.00 0.00 59 Y 7.69 4.37 0.00 2.84 2.96 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 60 N 7.38 4.15 0.00 2.93 2.99 0.00 0.00 7.10 7.82 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 61 I 7.34 3.75 1.78 0.00 0.00 0.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.13 0.63 0.00 0.00 62 Q 8.09 4.80 0.00 2.03 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.20 6.96 0.00 0.00 0.00 0.00 0.00 2.26 2.32 0.00 63 R 8.30 3.91 0.00 1.95 2.02 0.00 3.11 0.00 0.00 3.33 7.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.65 0.00 64 E 8.93 3.56 0.00 2.17 2.35 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 2.26 2.25 0.00 65 S 7.55 4.55 0.00 3.91 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 66 T 8.75 5.15 4.30 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 1.24 0.00 0.00 67 L 9.37 5.05 0.00 1.57 1.58 0.89 1.20 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 68 H 9.11 5.35 0.00 3.05 3.17 0.00 5.57 0.00 0.00 0.00 0.00 6.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 L 9.00 5.04 0.00 1.58 1.57 0.93 0.95 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 70 V 9.06 4.33 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 0.92 0.00 0.00 0.93 0.00 0.00 71 L 8.59 4.78 0.00 1.58 1.58 0.93 1.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 0.00 0.00 0.00 0.00 0.00 0.00 72 R 8.58 4.34 0.00 1.82 1.97 0.00 3.05 0.00 0.00 3.23 7.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.59 0.00 73 L 8.45 4.42 0.00 1.65 1.75 0.92 0.93 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 74 R 7.72 4.63 0.00 1.73 1.72 0.00 3.24 0.00 0.00 3.23 7.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 1.66 0.00 75 G 8.76 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 76 G 7.70 3.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00