NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 K 4.3724 8.2993 120.1573 55.9301 33.7423 176.0144 2 S 4.2146 9.2123 118.0914 57.3385 64.9019 172.9616 3 P 4.4493 0.0000 0.0000 66.2550 31.3995 179.8606 4 E 3.9939 8.2665 116.4661 59.5618 29.4804 179.1026 5 E 4.0202 8.2122 118.4129 59.5283 29.5778 179.4298 6 L 4.3874 8.6417 119.4556 57.6636 41.7196 179.4960 7 K 3.5390 8.9256 120.1712 59.2907 32.1074 178.7452 8 G 3.7775 8.2986 106.2552 48.0909 0.0000 175.3692 9 I 3.7925 8.2933 122.9184 63.9860 37.1635 177.9026 10 F 3.7668 8.7990 121.6585 61.5371 39.0928 177.0444 11 E 3.9723 8.7991 118.0291 59.4502 29.3200 178.7944 12 K 3.5986 8.3160 119.7847 60.3746 31.7596 178.1377 13 Y 3.8546 8.2219 116.3036 60.6187 37.8044 177.7892 14 A 3.8634 8.1472 121.9368 55.2961 18.2733 179.3982 15 A 3.8769 8.1531 118.2399 55.2411 18.4672 179.2269 16 K 3.8667 7.8611 117.2687 59.5973 32.1828 178.4383 17 E 4.1603 7.7821 117.4442 57.7413 29.7907 178.3011 18 G 4.7835 7.4659 115.7124 46.8613 0.0000 172.3716 19 D 4.3660 7.7135 121.2150 53.4058 41.3623 174.2677 20 P 4.4622 0.0000 0.0000 65.0328 32.0254 176.6221 21 N 5.0133 8.6622 115.2336 53.6922 40.2025 174.8485 22 Q 4.9276 8.1995 119.3191 54.3917 32.2875 173.8301 23 L 4.5841 9.1628 127.3472 53.3801 43.6941 177.2921 24 S 4.9366 9.6034 119.2856 57.1533 64.7093 175.0929 25 K 3.6638 8.4275 118.9937 59.6776 31.3441 179.3926 26 E 3.8958 8.0971 118.5737 59.3495 29.4354 178.9225 27 E 4.0130 8.2012 118.1033 59.6368 29.5642 179.2487 28 L 3.9798 8.0549 118.7365 57.6902 41.7188 179.5718 29 K 3.8586 8.3987 119.7589 59.4409 32.0887 178.6329 30 L 3.8821 8.2024 120.9818 57.9298 42.0027 178.1713 31 L 2.4400 7.5774 120.5704 57.8140 41.8563 178.9279 32 L 4.0710 8.3778 118.5652 57.9741 41.4721 179.0937 33 Q 3.9573 8.2333 118.1844 59.7782 28.9333 178.8671 34 T 4.0309 7.8525 115.1876 66.6994 68.7570 176.2484 35 E 4.1075 8.2567 118.7683 57.4330 31.6668 177.3714 36 F 5.1274 8.5217 117.2520 54.6190 40.6993 173.4241 37 P 4.4288 0.0000 0.0000 65.5549 31.5015 178.7003 38 S 4.2306 8.1708 113.8820 61.6835 62.6630 176.4750 39 L 4.4057 7.6574 120.8734 56.4258 41.5596 178.7976 40 L 4.1044 7.5198 118.2020 57.0597 40.0134 178.7232 41 K 4.2156 7.8605 116.0371 57.6450 33.9201 176.8722 42 G 3.7465 8.0797 107.2479 46.9820 0.0000 172.6342 43 G 4.2937 10.3419 117.1859 45.1398 0.0000 173.8420 44 S 4.6218 7.0616 113.2775 55.4315 67.5022 175.6217 45 T 4.1255 8.4425 114.7189 61.6116 70.3330 174.8327 46 L 3.8820 8.4458 126.1001 58.8558 42.0015 179.4950 47 D 4.3575 8.0407 117.8960 57.4583 40.7572 178.5659 48 E 4.0212 8.1146 118.6239 59.1207 29.6064 178.6779 49 L 3.9325 8.4131 120.8873 58.2149 42.0423 178.5467 50 F 4.1931 8.7554 120.7121 61.6352 39.0421 176.7843 51 E 3.9354 7.8965 116.4613 59.6831 29.4223 178.9214 52 E 4.0924 8.2455 117.2519 59.5241 29.5798 179.2737 53 L 4.0921 8.1592 118.3540 57.2528 43.0749 178.7705 54 D 4.6866 8.1642 119.2850 53.6543 37.5038 177.1540 55 K 3.8752 7.7527 121.3386 59.6560 32.7882 178.8969 56 N 4.3303 8.8401 115.3696 53.7591 37.3855 176.1068 57 G 3.9100 8.2312 107.1038 45.9945 0.0000 174.3056 58 D 4.3714 8.0279 120.9140 55.5558 39.4836 175.0692 59 G 3.6568 7.1279 111.5658 45.3323 0.0000 173.5953 60 E 4.4063 7.9025 121.9620 55.2839 31.2079 175.7543 61 V 4.3522 8.7018 122.9485 61.2955 33.3719 175.8018 62 S 5.2973 9.5517 123.3735 57.1968 64.1702 175.1610 63 F 3.3330 8.4233 122.1126 61.0812 39.0715 176.8520 64 E 3.9251 8.0180 118.1068 59.3614 29.3930 178.9851 65 E 3.9137 8.0860 117.1797 59.2142 29.6598 178.5114 66 F 4.1089 8.7086 122.1649 61.4912 39.2591 176.9688 67 Q 3.7492 7.9216 117.4281 58.5381 28.2926 178.8693 68 V 3.6073 7.7830 119.8040 65.7363 31.3389 177.9005 69 L 3.6873 7.8172 120.4833 57.9990 41.9288 178.9954 70 V 3.3520 7.0465 117.6738 65.5978 31.3713 177.4108 71 K 3.7173 8.2518 119.6891 59.5898 31.7953 178.5006 72 K 3.7711 7.7489 117.2974 59.6709 32.0873 178.8546 73 I 3.7254 7.6834 118.7355 64.6210 37.1280 178.1723 74 S 4.2442 8.0804 114.6790 61.7351 62.7636 175.1584 75 Q 4.2636 8.2919 124.1723 56.1996 28.5880 176.1085 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 K 8.30 4.37 0.00 1.91 1.91 0.00 1.67 0.00 0.00 1.65 0.00 0.00 3.00 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.35 1.52 7.81 2 S 9.21 4.21 0.00 4.27 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 3 P 0.00 4.45 0.00 2.29 2.32 0.00 3.67 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 2.18 2.27 0.00 4 E 8.27 3.99 0.00 2.10 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.43 2.51 0.00 5 E 8.21 4.02 0.00 2.37 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 0.00 2.37 2.40 0.00 6 L 8.64 4.39 0.00 2.22 2.35 1.10 1.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.12 0.00 0.00 0.00 0.00 0.00 0.00 7 K 8.93 3.54 0.00 1.55 1.87 0.00 0.61 0.00 0.00 0.61 0.00 0.00 2.87 0.00 0.00 2.38 0.00 0.00 0.00 0.00 1.02 1.37 7.81 8 G 8.30 3.78 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 0.00 0.00 0.00 0.00 0.00 0.00 9 I 8.29 3.79 2.28 0.00 0.00 1.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.02 1.22 0.00 0.00 10 F 8.80 3.77 0.00 2.95 3.13 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 0.00 0.00 0.00 0.00 11 E 8.80 3.97 0.00 2.21 1.97 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 2.36 2.47 0.00 12 K 8.32 3.60 0.00 1.59 1.93 0.00 1.39 0.00 0.00 1.27 0.00 0.00 2.13 0.00 0.00 2.72 0.00 0.00 0.00 0.00 0.30 1.04 7.81 13 Y 8.22 3.85 0.00 2.95 2.93 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 0.00 0.00 0.00 14 A 8.15 3.86 1.16 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 0.00 0.00 0.00 0.00 0.00 0.00 15 A 8.15 3.88 1.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 K 7.86 3.87 0.00 1.81 1.99 0.00 1.84 0.00 0.00 1.62 0.00 0.00 2.66 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.44 1.39 7.81 17 E 7.78 4.16 0.00 2.18 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 0.00 2.32 2.32 0.00 18 G 7.47 4.78 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 0.00 0.00 0.00 0.00 0.00 0.00 19 D 7.71 4.37 0.00 2.67 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 20 P 0.00 4.46 0.00 2.25 2.17 0.00 3.83 0.00 0.00 3.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 2.00 0.00 21 N 8.66 5.01 0.00 2.76 2.98 0.00 0.00 6.29 6.89 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 22 Q 8.20 4.93 0.00 2.11 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.01 6.91 0.00 0.00 0.00 0.00 0.00 2.29 2.52 0.00 23 L 9.16 4.58 0.00 1.60 1.53 0.59 0.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.39 0.00 0.00 0.00 0.00 0.00 0.00 24 S 9.60 4.94 0.00 4.05 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 0.00 25 K 8.43 3.66 0.00 1.47 1.60 0.00 1.25 0.00 0.00 1.43 0.00 0.00 2.82 0.00 0.00 2.58 0.00 0.00 0.00 0.00 0.30 0.21 7.81 26 E 8.10 3.90 0.00 1.99 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 2.27 2.46 0.00 27 E 8.20 4.01 0.00 2.16 2.01 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 2.50 2.51 0.00 28 L 8.05 3.98 0.00 2.00 1.82 1.28 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 0.00 0.00 0.00 0.00 0.00 0.00 29 K 8.40 3.86 0.00 1.87 1.94 0.00 1.61 0.00 0.00 1.53 0.00 0.00 2.88 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.41 1.43 7.81 30 L 8.20 3.88 0.00 1.89 1.73 0.97 0.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 0.00 0.00 0.00 0.00 0.00 0.00 31 L 7.58 2.44 0.00 1.19 1.63 0.96 0.82 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 32 L 8.38 4.07 0.00 1.87 1.76 0.97 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 0.00 0.00 0.00 0.00 0.00 0.00 33 Q 8.23 3.96 0.00 2.06 2.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.37 6.97 0.00 0.00 0.00 0.00 0.00 2.38 2.43 0.00 34 T 7.85 4.03 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 1.30 0.00 0.00 35 E 8.26 4.11 0.00 1.85 1.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.30 2.51 0.00 36 F 8.52 5.13 0.00 2.96 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 37 P 0.00 4.43 0.00 2.28 2.48 0.00 3.76 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 2.10 2.04 0.00 38 S 8.17 4.23 0.00 4.10 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 0.00 39 L 7.66 4.41 0.00 1.84 1.74 0.45 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 40 L 7.52 4.10 0.00 1.85 1.75 0.97 0.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 0.00 0.00 0.00 0.00 0.00 0.00 41 K 7.86 4.22 0.00 1.91 1.81 0.00 1.68 0.00 0.00 1.82 0.00 0.00 2.94 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.43 1.40 7.81 42 G 8.08 3.75 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 0.00 0.00 0.00 0.00 0.00 0.00 43 G 10.34 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 0.00 0.00 0.00 0.00 44 S 7.06 4.62 0.00 3.92 3.79 0.00 0.00 0.00 0.00 0.00 0.00 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 T 8.44 4.13 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 46 L 8.45 3.88 0.00 1.90 1.74 0.95 1.00 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 47 D 8.04 4.36 0.00 2.81 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 48 E 8.11 4.02 0.00 2.11 2.01 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 2.41 2.32 0.00 49 L 8.41 3.93 0.00 1.90 1.93 0.90 0.94 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 50 F 8.76 4.19 0.00 3.15 3.26 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 51 E 7.90 3.94 0.00 2.13 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 2.72 2.59 0.00 52 E 8.25 4.09 0.00 2.07 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 2.52 2.50 0.00 53 L 8.16 4.09 0.00 1.67 1.73 1.02 0.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.98 0.00 0.00 0.00 0.00 0.00 0.00 54 D 8.16 4.69 0.00 2.33 2.52 0.00 0.00 0.00 0.00 0.00 0.00 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 7.75 3.88 0.00 1.74 1.84 0.00 1.85 0.00 0.00 1.76 0.00 0.00 2.99 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.58 1.34 7.81 56 N 8.84 4.33 0.00 2.75 3.01 0.00 0.00 7.42 7.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 G 8.23 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 58 D 8.03 4.37 0.00 2.79 2.97 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 59 G 7.13 3.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 E 7.90 4.41 0.00 1.93 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 0.00 2.55 2.43 0.00 61 V 8.70 4.35 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 1.19 0.00 0.00 0.67 0.00 0.00 62 S 9.55 5.30 0.00 3.95 4.19 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 63 F 8.42 3.33 0.00 1.51 2.71 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 64 E 8.02 3.93 0.00 1.99 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 2.41 2.31 0.00 65 E 8.09 3.91 0.00 2.27 2.18 0.00 0.00 0.00 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 2.45 0.00 66 F 8.71 4.11 0.00 3.30 3.17 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 67 Q 7.92 3.75 0.00 1.98 1.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5.92 5.39 0.00 0.00 0.00 0.00 0.00 2.32 2.29 0.00 68 V 7.78 3.61 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 0.94 0.00 0.00 0.88 0.00 0.00 69 L 7.82 3.69 0.00 1.48 1.05 0.77 0.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.06 0.00 0.00 0.00 0.00 0.00 0.00 70 V 7.05 3.35 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 0.86 0.00 0.00 0.46 0.00 0.00 71 K 8.25 3.72 0.00 1.74 1.87 0.00 1.53 0.00 0.00 1.58 0.00 0.00 2.99 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.37 1.63 7.81 72 K 7.75 3.77 0.00 1.84 1.77 0.00 1.57 0.00 0.00 1.76 0.00 0.00 3.07 0.00 0.00 2.83 0.00 0.00 0.00 0.00 1.41 1.48 7.81 73 I 7.68 3.73 1.86 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.14 0.33 0.87 0.00 0.00 74 S 8.08 4.24 0.00 3.89 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 75 Q 8.29 4.26 0.00 2.11 1.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.73 6.51 0.00 0.00 0.00 0.00 0.00 2.36 2.49 0.00