NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4387 8.2931 120.3229 55.6308 33.4307 173.9822 2 G 3.7778 7.7654 106.2656 44.0066 0.0000 171.5262 3 D 4.4968 8.3210 120.7356 53.1350 43.3035 174.9536 4 G 3.5105 8.0847 108.6012 45.6990 0.0000 171.3174 5 V 4.2672 7.7129 123.7656 61.7739 32.5025 177.3768 6 L 4.5940 8.7266 128.0052 53.6105 42.1848 175.3963 7 E 4.8454 8.3122 124.6160 54.3200 27.7851 175.5556 8 L 4.3720 7.7698 124.0078 54.7192 43.0846 177.0753 9 V 4.2301 8.6343 121.0649 62.8581 32.8832 175.0003 10 V 4.8211 8.6774 127.1367 61.3120 33.9849 174.7319 11 R 4.6383 9.3665 126.5017 55.0593 33.6443 177.0722 12 G 4.1801 9.1088 108.5697 45.9123 0.0000 174.7745 13 M 4.1082 7.4687 120.5255 55.1258 29.6989 176.8862 14 T 3.7642 7.8060 114.2122 64.2506 68.6007 172.8870 15 C 4.5857 7.6247 114.3639 55.9729 32.8771 174.3302 16 A 3.9583 8.7204 121.1240 55.8502 16.2307 179.9635 17 S 4.1479 8.0642 112.6219 61.8075 62.8310 176.4089 18 C 4.1180 8.2243 119.9215 62.5555 27.8558 175.6088 19 V 3.4088 7.7647 119.2502 66.8679 30.9829 177.8967 20 H 4.1822 8.7221 114.7222 58.2145 28.2682 177.5638 21 K 3.7901 7.5736 122.5999 59.3510 32.1137 178.5784 22 I 3.6850 8.0522 120.5147 64.9933 36.9997 177.2610 23 E 3.7312 8.3750 119.6221 60.0399 29.0649 178.6829 24 S 4.0564 8.4792 113.9930 61.4718 62.8174 176.4532 25 S 4.2275 8.4143 115.9688 61.4295 62.1656 176.0623 26 L 3.8654 8.3282 122.0179 58.1266 41.2145 179.5092 27 T 3.9537 8.0272 114.0547 65.4963 68.3496 175.9299 28 K 4.0745 7.9349 121.7969 58.6269 32.5819 177.0316 29 H 4.2818 7.9830 116.4654 55.9065 29.2609 175.7172 30 R 4.0909 8.7267 123.8506 59.0936 30.5362 176.8337 31 G 4.3910 7.9672 106.1504 45.9871 0.0000 173.2597 32 I 5.1925 8.0942 111.9649 59.3886 40.4848 174.9773 33 L 4.6439 9.0203 123.3128 56.0812 43.4461 176.0367 34 Y 5.0197 7.7154 117.6993 56.7325 42.4286 173.0166 35 C 4.8826 7.7861 123.6373 58.0070 34.9067 173.5113 36 S 4.2464 8.8361 120.6570 56.5364 63.6347 173.0211 37 V 4.5729 8.0745 118.5060 60.6827 33.1270 175.5154 38 A 4.6710 8.6347 124.2643 50.9038 22.3815 177.4464 39 L 3.9816 8.7785 122.3273 57.2169 41.3466 178.3831 40 A 4.1016 7.9946 122.7585 55.6439 18.4993 178.9052 41 T 3.9587 7.7887 104.0264 62.5551 70.1248 173.7943 42 N 4.1330 8.2788 117.8971 53.3471 34.7958 171.8671 43 K 5.1441 8.4024 117.7382 55.5588 37.7939 177.1575 44 A 4.5337 9.0277 121.5078 50.6250 21.4294 174.7140 45 H 4.8115 9.2204 123.7155 56.5740 28.6891 173.9141 46 I 4.6044 7.8999 116.4705 59.7687 40.1280 175.4960 47 K 5.0001 9.2916 124.7961 55.1330 33.5663 174.4025 48 Y 5.0499 8.7955 124.9393 55.2317 40.4635 174.5568 49 D 5.3133 9.2626 123.9486 53.0265 42.0642 174.6306 50 P 5.1145 0.0000 0.0000 62.7539 31.8884 177.0938 51 E 4.2179 8.1919 117.7841 59.2700 30.2488 178.0289 52 I 4.0494 8.4953 119.7774 61.9428 37.7876 176.2457 53 I 4.7569 7.7988 119.8053 59.3066 40.1797 174.9598 54 G 4.1054 9.4034 112.5430 42.6147 0.0000 172.5140 55 P 3.7509 0.0000 0.0000 65.6932 30.8283 178.4650 56 R 3.7040 7.9265 115.1539 59.4072 28.8000 178.3558 57 D 4.2330 8.0470 119.2407 57.0988 40.8587 178.5488 58 I 3.6766 7.6794 119.7283 64.5324 37.1070 178.1396 59 I 3.6533 7.8603 120.6011 64.9103 36.9689 177.9341 60 H 4.4802 8.3368 118.4422 58.6101 28.4553 177.9104 61 T 3.8708 8.3186 117.4676 66.7330 68.3762 176.4223 62 I 3.8585 8.1098 122.0735 64.7672 37.3465 178.1535 63 E 4.2688 8.5900 120.5909 59.1225 29.1795 179.5674 64 S 4.2527 8.2309 111.6135 59.0253 62.5998 175.8603 65 L 4.1860 8.5587 121.8284 55.0729 40.9847 179.1395 66 G 3.7205 7.6224 111.7554 44.6528 0.0000 172.4947 67 F 5.3672 8.0634 117.5703 55.2238 43.9484 173.9628 68 E 4.9733 9.1768 116.6873 55.1628 33.2435 174.2601 69 A 5.0742 8.3343 119.8315 51.5862 22.5930 175.9024 70 S 4.5202 9.0313 114.5051 57.2833 68.1044 174.4106 71 L 4.2873 8.6062 124.8267 54.6235 41.1392 177.1272 72 V 3.6792 8.4449 124.4348 65.8820 31.9653 177.3658 73 K 4.3038 7.6721 120.6148 55.4072 29.3939 175.5555 74 I 3.6909 6.9037 121.8028 63.8575 38.1278 176.4083 75 E 4.1550 8.0278 126.8032 56.9849 29.3023 177.0951 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 8.29 4.44 0.00 1.98 2.06 0.00 0.00 0.00 0.00 0.00 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.49 2.59 0.00 2 G 7.77 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 3 D 8.32 4.50 0.00 2.72 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 4 G 8.08 3.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 7.71 4.27 2.09 0.00 0.00 0.00 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 0.91 0.00 0.00 6 L 8.73 4.59 0.00 1.91 1.75 1.03 1.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 0.00 0.00 0.00 0.00 0.00 0.00 7 E 8.31 4.85 0.00 1.86 1.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.30 2.25 0.00 8 L 7.77 4.37 0.00 1.81 1.76 0.88 0.61 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 9 V 8.63 4.23 2.19 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 0.93 0.00 0.00 0.98 0.00 0.00 10 V 8.68 4.82 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 0.79 0.00 0.00 0.90 0.00 0.00 11 R 9.37 4.64 0.00 1.94 1.81 0.00 3.17 0.00 0.00 3.31 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 1.54 0.00 12 G 9.11 4.18 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 0.00 0.00 0.00 0.00 0.00 0.00 13 M 7.47 4.11 0.00 1.85 1.89 0.00 0.00 0.00 0.00 0.00 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.58 1.85 0.00 14 T 7.81 3.76 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 1.29 0.00 0.00 15 C 7.62 4.59 0.00 2.94 3.00 0.00 0.00 0.00 0.00 0.00 0.00 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 A 8.72 3.96 1.29 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 17 S 8.06 4.15 0.00 3.92 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 18 C 8.22 4.12 0.00 3.02 2.56 0.00 0.00 0.00 0.00 0.00 0.00 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 V 7.76 3.41 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.07 0.00 0.00 0.91 0.00 0.00 20 H 8.72 4.18 0.00 3.38 3.50 0.00 5.34 0.00 0.00 0.00 0.00 6.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 K 7.57 3.79 0.00 2.07 2.13 0.00 1.71 0.00 0.00 1.77 0.00 0.00 2.97 0.00 0.00 3.12 0.00 0.00 0.00 0.00 1.52 1.49 7.81 22 I 8.05 3.68 1.89 0.00 0.00 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.28 0.28 0.82 0.00 0.00 23 E 8.37 3.73 0.00 2.01 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 2.19 2.39 0.00 24 S 8.48 4.06 0.00 3.87 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 25 S 8.41 4.23 0.00 4.01 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 26 L 8.33 3.87 0.00 1.84 1.62 0.64 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 0.00 0.00 0.00 0.00 0.00 0.00 27 T 8.03 3.95 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 28 K 7.93 4.07 0.00 1.76 2.09 0.00 1.72 0.00 0.00 1.72 0.00 0.00 3.13 0.00 0.00 2.83 0.00 0.00 0.00 0.00 1.48 1.56 7.81 29 H 7.98 4.28 0.00 3.21 3.35 0.00 5.73 0.00 0.00 0.00 0.00 6.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 R 8.73 4.09 0.00 1.83 1.94 0.00 3.35 0.00 0.00 3.37 7.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 1.59 0.00 31 G 7.97 4.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 I 8.09 5.19 2.00 0.00 0.00 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 0.74 0.97 0.00 0.00 33 L 9.02 4.64 0.00 1.56 1.78 0.91 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 0.00 0.00 0.00 0.00 0.00 0.00 34 Y 7.72 5.02 0.00 2.92 2.75 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 35 C 7.79 4.88 0.00 2.87 2.58 0.00 0.00 0.00 0.00 0.00 0.00 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 S 8.84 4.25 0.00 3.38 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 37 V 8.07 4.57 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 0.76 0.00 0.00 0.89 0.00 0.00 38 A 8.63 4.67 1.18 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 0.00 0.00 0.00 0.00 0.00 39 L 8.78 3.98 0.00 1.74 1.81 0.90 0.53 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 40 A 7.99 4.10 1.29 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 41 T 7.79 3.96 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 42 N 8.28 4.13 0.00 2.97 3.08 0.00 0.00 6.57 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 43 K 8.40 5.14 0.00 1.91 1.85 0.00 1.20 0.00 0.00 1.78 0.00 0.00 2.99 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.31 1.42 7.81 44 A 9.03 4.53 1.18 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 0.00 0.00 0.00 0.00 0.00 45 H 9.22 4.81 0.00 3.52 3.37 0.00 5.60 0.00 0.00 0.00 0.00 6.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 I 7.90 4.60 1.94 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 1.65 1.02 0.95 0.00 0.00 47 K 9.29 5.00 0.00 1.80 1.92 0.00 1.66 0.00 0.00 1.70 0.00 0.00 2.67 0.00 0.00 2.81 0.00 0.00 0.00 0.00 1.47 1.63 7.81 48 Y 8.80 5.05 0.00 3.01 3.10 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 0.00 0.00 0.00 0.00 49 D 9.26 5.31 0.00 2.76 2.69 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 50 P 0.00 5.11 0.00 2.26 2.00 0.00 3.31 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 1.89 1.69 0.00 51 E 8.19 4.22 0.00 2.15 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 0.00 2.31 2.50 0.00 52 I 8.50 4.05 1.92 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 1.70 0.86 0.94 0.00 0.00 53 I 7.80 4.76 2.32 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 1.31 1.78 1.01 0.00 0.00 54 G 9.40 4.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 P 0.00 3.75 0.00 2.08 1.97 0.00 3.53 0.00 0.00 3.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.92 1.85 0.00 56 R 7.93 3.70 0.00 1.92 2.18 0.00 2.98 0.00 0.00 3.32 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.67 0.00 57 D 8.05 4.23 0.00 2.81 2.79 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 58 I 7.68 3.68 1.90 0.00 0.00 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 0.47 0.86 0.00 0.00 59 I 7.86 3.65 1.92 0.00 0.00 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 0.53 0.96 0.00 0.00 60 H 8.34 4.48 0.00 3.29 3.34 0.00 5.65 0.00 0.00 0.00 0.00 6.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 T 8.32 3.87 4.42 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 62 I 8.11 3.86 2.15 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 1.57 0.79 1.06 0.00 0.00 63 E 8.59 4.27 0.00 2.15 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 2.35 2.34 0.00 64 S 8.23 4.25 0.00 3.92 4.03 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 0.00 0.00 0.00 65 L 8.56 4.19 0.00 1.86 1.07 0.95 1.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.79 0.00 0.00 0.00 0.00 0.00 0.00 66 G 7.62 3.72 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 0.00 0.00 0.00 67 F 8.06 5.37 0.00 3.11 3.03 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 0.00 0.00 0.00 68 E 9.18 4.97 0.00 2.02 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 2.23 2.37 0.00 69 A 8.33 5.07 1.21 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 0.00 0.00 70 S 9.03 4.52 0.00 3.71 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 71 L 8.61 4.29 0.00 1.60 1.65 0.88 0.92 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 72 V 8.44 3.68 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 0.75 0.00 0.00 0.93 0.00 0.00 73 K 7.67 4.30 0.00 1.76 1.74 0.00 1.91 0.00 0.00 1.75 0.00 0.00 2.99 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.43 1.41 7.81 74 I 6.90 3.69 1.87 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 1.68 0.92 0.91 0.00 0.00 75 E 8.03 4.15 0.00 1.96 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 2.32 2.31 0.00