NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.6945 8.3044 120.6105 55.4912 33.8229 173.9410 2 V 4.2493 8.7235 125.2733 60.9816 34.0863 172.7952 3 T 5.0965 8.8389 125.7160 61.9251 71.9462 172.5778 4 A 5.1120 8.7261 125.5847 50.6354 23.6576 174.7715 5 F 5.0542 9.3094 118.5026 55.7560 42.0099 174.5828 6 I 4.7637 9.1570 125.2871 59.7641 39.2248 174.5671 7 L 4.7915 8.6538 127.8057 53.5331 43.2294 175.7085 8 M 5.3603 9.1628 123.1398 53.4374 36.5619 174.6475 9 V 4.8435 8.6654 120.7581 61.4939 34.3613 174.8820 10 T 5.1452 9.1424 117.9979 59.3528 71.6013 173.9353 11 A 4.4943 8.9919 123.3619 50.9496 19.6514 177.2582 12 A 3.9406 8.6409 122.7769 53.8630 18.8164 178.1353 13 G 3.9580 8.3214 108.9713 46.5492 0.0000 174.9780 14 K 4.4836 7.6833 117.2384 55.4536 32.9465 177.5655 15 E 3.9685 8.2328 120.0486 59.9006 29.4435 179.3423 16 R 3.9397 7.9742 117.1660 59.2955 30.3788 178.8999 17 E 3.9987 8.1195 116.9624 59.3296 29.6232 179.2019 18 V 3.5670 8.1600 119.5801 65.8852 31.5332 177.5901 19 M 4.0114 8.2982 118.2057 58.8845 31.8501 178.0862 20 E 3.9567 8.0742 117.4042 59.2989 29.7484 179.1970 21 K 4.1456 8.0152 118.2733 59.3200 32.0668 179.4474 22 L 4.0497 8.1419 119.3688 57.8324 41.4064 179.4845 23 L 4.1695 8.0564 117.4195 57.2051 41.5772 178.7123 24 A 4.2596 7.4655 119.3050 52.5534 19.1918 177.1715 25 M 4.3502 7.9921 119.5097 53.6254 32.8759 175.8044 26 P 4.2693 0.0000 0.0000 65.8945 31.7131 177.4542 27 E 3.9717 7.8650 118.0427 58.5950 30.5490 177.0922 28 V 4.0967 7.5015 120.4084 62.6656 31.2887 175.9812 29 K 4.4187 9.0696 128.0595 57.7609 33.6972 176.9626 30 E 4.8225 7.8417 117.1976 54.9856 34.1788 174.3200 31 A 5.1923 8.0786 123.6152 50.9076 22.6002 175.1167 32 Y 4.7924 9.0920 118.5424 56.3102 42.7435 174.5662 33 V 4.5766 8.6058 123.3049 62.4759 32.6238 175.3303 34 V 4.7300 8.6760 119.8811 59.7954 35.9191 174.2046 35 Y 4.3946 9.6867 123.2464 55.3165 40.0596 176.3081 36 G 3.5692 7.4281 113.7861 45.0367 0.0000 171.8566 37 E 3.8108 8.2476 117.7680 58.6569 29.8937 176.7332 38 Y 4.7754 7.3038 115.2881 56.5318 39.9346 174.9937 39 D 4.7348 9.4694 122.8562 56.2656 42.5135 176.5415 40 L 5.3777 7.8739 116.0955 53.0573 46.8575 175.4876 41 I 5.0165 8.8268 121.8210 59.6133 40.6279 174.7100 42 V 4.9010 8.9989 126.8376 60.9512 34.8188 173.8340 43 K 4.3438 9.2999 129.7478 55.0773 33.6838 175.5632 44 V 4.9087 8.5455 120.1500 59.6679 35.9872 174.4439 45 E 5.1747 8.7934 121.6486 55.0564 33.3778 174.9680 46 T 4.6857 8.7107 113.2460 59.6664 72.3878 174.7543 47 D 4.4018 8.7704 121.6785 55.7777 40.1291 176.6835 48 T 4.7304 7.3159 109.2719 58.6708 73.3258 174.5575 49 L 3.9849 8.3137 122.0343 58.2040 42.2177 178.8806 50 K 4.1256 8.0533 118.0300 59.5825 31.9123 178.8926 51 D 4.3863 8.1139 119.1977 57.0649 40.6601 178.4695 52 L 4.0235 7.8197 120.4249 58.2094 42.1248 178.4683 53 D 4.4135 8.4072 119.2596 57.6541 40.7410 178.8928 54 Q 3.9548 8.0217 119.4099 59.1605 29.0557 177.9398 55 F 4.1937 8.6380 122.0720 61.4135 39.3356 177.2389 56 I 3.5244 8.2328 119.9740 64.5377 36.7673 178.5659 57 T 3.8876 7.7424 109.3069 64.3613 68.9269 175.9779 58 E 4.2968 8.3496 119.8250 57.2938 30.3137 176.3651 59 K 4.2123 7.6332 117.6627 57.5057 33.6831 177.6444 60 I 3.4164 7.4771 119.2367 64.7120 37.3506 178.6199 61 R 4.1482 7.9268 115.9914 57.4101 29.8740 177.4999 62 K 4.2760 7.4951 116.3938 56.5994 32.9355 176.6832 63 M 4.1906 7.8074 121.0003 54.3750 32.1555 175.3341 64 P 4.2561 0.0000 0.0000 65.9922 31.7634 177.4200 65 E 4.2033 8.0976 116.2650 58.2592 30.6883 176.7927 66 I 4.3104 7.5976 121.2971 60.8040 37.1019 175.7497 67 Q 4.4768 9.1234 125.9137 57.5679 30.9238 175.6931 68 M 5.0548 7.7541 116.4157 54.0948 36.8260 174.3232 69 T 5.1774 8.3598 110.7390 60.2581 72.4338 173.2560 70 S 4.5036 9.0637 118.4518 57.1011 65.2828 172.3583 71 T 4.8653 8.5475 124.2926 62.4210 70.0352 174.4376 72 M 4.5558 9.2164 126.9539 53.5379 33.7748 175.2856 73 I 4.2891 8.3424 125.1149 61.0095 38.0200 176.0365 74 A 4.5049 8.9925 129.0750 51.0946 19.9872 177.5901 75 I 3.9188 8.2082 119.6309 61.6748 37.3359 176.2434 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 4.69 0.00 2.03 2.00 0.00 0.00 0.00 0.00 0.00 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.57 2.51 0.00 2 V 8.72 4.25 2.06 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 0.88 0.00 0.00 0.90 0.00 0.00 3 T 8.84 5.10 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 1.11 0.00 0.00 4 A 8.73 5.11 1.19 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 0.00 0.00 0.00 5 F 9.31 5.05 0.00 2.99 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 6 I 9.16 4.76 1.90 0.00 0.00 0.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.26 0.82 0.90 0.00 0.00 7 L 8.65 4.79 0.00 0.86 0.13 0.29 0.76 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 8 M 9.16 5.36 0.00 1.92 1.94 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 2.50 2.44 0.00 9 V 8.67 4.84 2.13 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 1.13 0.00 0.00 1.03 0.00 0.00 10 T 9.14 5.15 4.34 0.00 0.00 0.00 0.00 0.00 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 11 A 8.99 4.49 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 12 A 8.64 3.94 1.25 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 0.00 0.00 0.00 13 G 8.32 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 0.00 0.00 0.00 14 K 7.68 4.48 0.00 1.84 1.93 0.00 1.94 0.00 0.00 1.65 0.00 0.00 2.99 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.56 1.58 7.81 15 E 8.23 3.97 0.00 2.07 2.06 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 2.44 2.52 0.00 16 R 7.97 3.94 0.00 1.83 1.99 0.00 3.31 0.00 0.00 3.41 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 1.65 0.00 17 E 8.12 4.00 0.00 2.24 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 0.00 2.36 2.67 0.00 18 V 8.16 3.57 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 0.99 0.00 0.00 0.96 0.00 0.00 19 M 8.30 4.01 0.00 2.25 2.13 0.00 0.00 0.00 0.00 0.00 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.58 2.56 0.00 20 E 8.07 3.96 0.00 1.99 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 2.58 2.49 0.00 21 K 8.02 4.15 0.00 2.02 1.86 0.00 1.66 0.00 0.00 1.64 0.00 0.00 2.94 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.46 1.61 7.81 22 L 8.14 4.05 0.00 1.87 1.75 0.94 0.49 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 23 L 8.06 4.17 0.00 1.73 1.72 0.87 1.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 0.00 0.00 0.00 0.00 0.00 0.00 24 A 7.47 4.26 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 25 M 7.99 4.35 0.00 2.35 2.20 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 2.94 2.57 0.00 26 P 0.00 4.27 0.00 2.10 2.15 0.00 3.77 0.00 0.00 3.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.91 1.97 0.00 27 E 7.87 3.97 0.00 1.16 1.24 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 1.47 1.95 0.00 28 V 7.50 4.10 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 0.73 0.00 0.00 1.07 0.00 0.00 29 K 9.07 4.42 0.00 1.54 1.79 0.00 1.71 0.00 0.00 1.63 0.00 0.00 2.80 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.29 1.46 7.81 30 E 7.84 4.82 0.00 1.99 1.92 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 2.35 2.35 0.00 31 A 8.08 5.19 1.14 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 0.00 0.00 0.00 32 Y 9.09 4.79 0.00 2.88 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 33 V 8.61 4.58 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 0.91 0.00 0.00 0.98 0.00 0.00 34 V 8.68 4.73 2.17 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 0.78 0.00 0.00 1.13 0.00 0.00 35 Y 9.69 4.39 0.00 2.95 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 36 G 7.43 3.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 E 8.25 3.81 0.00 1.59 1.80 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 1.47 1.49 0.00 38 Y 7.30 4.78 0.00 2.99 3.01 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 39 D 9.47 4.73 0.00 2.69 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 40 L 7.87 5.38 0.00 1.58 1.55 0.95 0.85 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 41 I 8.83 5.02 2.01 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 1.13 0.88 1.06 0.00 0.00 42 V 9.00 4.90 2.13 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 1.02 0.00 0.00 0.98 0.00 0.00 43 K 9.30 4.34 0.00 1.61 1.61 0.00 1.61 0.00 0.00 1.57 0.00 0.00 2.93 0.00 0.00 2.73 0.00 0.00 0.00 0.00 1.00 0.32 7.81 44 V 8.55 4.91 1.92 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 0.76 0.00 0.00 0.91 0.00 0.00 45 E 8.79 5.17 0.00 1.66 1.69 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 2.12 2.10 0.00 46 T 8.71 4.69 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 1.03 0.00 0.00 47 D 8.77 4.40 0.00 2.78 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 48 T 7.32 4.73 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 1.20 0.00 0.00 49 L 8.31 3.98 0.00 1.78 1.70 0.93 0.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 0.00 0.00 0.00 0.00 0.00 0.00 50 K 8.05 4.13 0.00 1.81 1.86 0.00 1.74 0.00 0.00 1.82 0.00 0.00 2.94 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.53 1.48 7.81 51 D 8.11 4.39 0.00 2.87 2.70 0.00 0.00 0.00 0.00 0.00 0.00 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 L 7.82 4.02 0.00 1.79 1.85 1.00 1.27 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 53 D 8.41 4.41 0.00 2.93 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 54 Q 8.02 3.95 0.00 2.23 2.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.21 6.80 0.00 0.00 0.00 0.00 0.00 2.39 2.47 0.00 55 F 8.64 4.19 0.00 3.16 3.21 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 0.00 56 I 8.23 3.52 1.88 0.00 0.00 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.92 0.82 0.88 0.00 0.00 57 T 7.74 3.89 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 1.24 0.00 0.00 58 E 8.35 4.30 0.00 2.09 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 2.28 2.44 0.00 59 K 7.63 4.21 0.00 1.73 1.36 0.00 1.59 0.00 0.00 1.85 0.00 0.00 3.04 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.33 1.38 7.81 60 I 7.48 3.42 1.75 0.00 0.00 0.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.24 0.62 0.79 0.00 0.00 61 R 7.93 4.15 0.00 1.82 1.94 0.00 3.12 0.00 0.00 3.19 7.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.62 0.00 62 K 7.50 4.28 0.00 1.83 1.81 0.00 1.69 0.00 0.00 1.67 0.00 0.00 3.13 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.51 1.62 7.81 63 M 7.81 4.19 0.00 2.24 2.08 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 2.75 2.47 0.00 64 P 0.00 4.26 0.00 2.02 2.13 0.00 3.66 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 2.02 2.12 0.00 65 E 8.10 4.20 0.00 1.97 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 2.67 2.37 0.00 66 I 7.60 4.31 1.97 0.00 0.00 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.22 0.48 0.90 0.00 0.00 67 Q 9.12 4.48 0.00 2.13 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.48 6.71 0.00 0.00 0.00 0.00 0.00 2.30 2.32 0.00 68 M 7.75 5.05 0.00 1.97 1.94 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 2.60 2.56 0.00 69 T 8.36 5.18 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 1.19 0.00 0.00 70 S 9.06 4.50 0.00 3.90 3.59 0.00 0.00 0.00 0.00 0.00 0.00 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 8.55 4.87 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 72 M 9.22 4.56 0.00 1.93 2.08 0.00 0.00 0.00 0.00 0.00 2.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.50 2.48 0.00 73 I 8.34 4.29 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 1.30 0.49 0.93 0.00 0.00 74 A 8.99 4.50 1.36 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 0.00 0.00 0.00 75 I 8.21 3.92 1.89 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 1.29 0.86 0.92 0.00 0.00