NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4160 8.3049 120.3498 55.5089 33.2773 174.7758 2 K 3.9748 8.6189 126.4264 56.6384 32.7102 176.3027 3 P 4.4067 0.0000 0.0000 63.0417 29.0988 175.7884 4 V 4.2177 7.8529 119.4253 60.7411 33.5815 175.9683 5 T 4.7256 8.7523 112.6599 61.2423 71.2179 175.7627 6 L 3.8769 8.4593 120.3877 57.4223 41.5972 179.3170 7 Y 4.2414 8.0582 116.8926 61.0951 37.9839 177.6727 8 D 4.4892 8.2077 119.7586 57.5019 40.8731 179.2201 9 V 3.6016 7.6844 117.9473 65.8356 31.6416 177.7088 10 A 3.9980 8.4571 120.9842 55.3453 18.1852 179.4187 11 E 3.9163 8.4001 116.7701 59.7755 29.4079 178.7895 12 Y 3.9028 7.7229 117.2934 60.9080 38.9695 178.1039 13 A 4.2093 8.3485 120.1089 52.7194 19.2253 176.9151 14 G 3.6929 8.3008 104.5681 46.3977 0.0000 172.5593 15 V 4.3378 7.6174 110.7607 59.4775 35.7783 175.8082 16 S 4.8334 7.8208 114.8658 57.7179 65.7923 174.3482 17 Y 4.0583 8.4586 122.6152 60.3028 37.9875 178.0100 18 Q 3.7589 8.0263 120.7655 59.3408 29.4181 177.6721 19 T 3.9949 7.6581 110.2732 64.1328 68.4482 177.1628 20 V 3.4481 7.3579 122.2517 64.9117 31.3180 178.3714 21 S 3.6756 7.2876 113.4718 60.4217 62.2383 176.1774 22 R 3.8490 7.3876 120.4418 59.1593 29.5870 178.9103 23 V 3.5397 7.3310 116.4950 66.1710 31.5725 177.9476 24 V 3.7043 7.0110 116.2233 65.9635 31.4358 177.2664 25 N 4.2921 8.5183 116.5265 54.4124 39.5874 174.5447 26 Q 3.1948 7.8180 117.4371 56.0579 28.0937 173.2904 27 A 4.5291 7.3188 118.1518 54.1743 25.8307 177.5597 28 S 4.4332 7.7546 110.9308 58.5292 64.6722 174.1596 29 H 4.4551 8.4658 115.8789 55.3164 26.5931 174.0280 30 V 4.2330 7.2868 118.6800 60.7345 33.0936 176.1781 31 S 4.3855 8.4220 123.1427 57.9175 64.9311 175.2201 32 A 3.9628 8.3771 124.9573 55.5504 18.2540 180.2177 33 K 3.9152 8.0562 116.4710 59.9091 32.1276 179.4712 34 T 3.8729 7.8786 115.6971 66.6685 68.4607 176.6830 35 R 3.9424 7.7959 118.0114 59.1271 28.9398 178.5047 36 E 3.9142 8.1168 119.7498 58.7823 28.2102 178.6521 37 K 3.9412 8.1719 119.7004 59.5672 32.4345 178.9572 38 V 3.7159 7.8539 118.6325 65.9678 31.5291 177.8148 39 E 4.0499 8.7529 117.2308 58.8725 29.1715 178.9990 40 A 3.9568 7.7205 121.1355 55.2622 18.5101 179.4715 41 A 3.6911 7.6099 119.0883 55.1743 18.3249 179.6359 42 M 3.9907 7.8323 116.7199 58.6174 31.9698 178.9051 43 A 3.9214 7.9329 120.5128 55.1781 18.4786 179.0972 44 E 3.7643 7.9463 116.8674 59.1192 29.6463 177.9371 45 L 4.0848 7.8813 116.1516 54.1965 41.5516 175.4267 46 N 4.0850 7.7964 116.8068 54.2614 37.0105 173.0191 47 Y 4.4870 8.4048 121.8519 58.0408 40.5602 175.4627 48 I 4.1617 7.2085 124.9964 58.2905 39.5149 173.6741 49 P 4.1619 0.0000 0.0000 62.1107 31.9721 175.8890 50 N 4.5604 8.7763 123.0496 52.2308 39.1085 175.9525 51 R 3.9279 8.6612 124.2685 59.5658 30.2202 178.1852 52 C 4.1311 8.0167 115.9131 62.6269 28.1493 175.8148 53 A 4.0054 7.8941 121.7832 55.4031 17.9748 179.3741 54 Q 4.0004 8.2515 115.8686 59.2357 29.0572 179.1043 55 Q 4.8522 8.0204 119.8829 59.0363 28.3935 178.5155 56 L 4.0983 8.1679 120.6483 56.9489 41.4290 178.5065 57 A 4.3891 8.0652 118.7382 52.4053 18.1976 177.4234 58 G 4.0397 7.1460 106.4807 45.2480 0.0000 174.3785 59 K 4.4350 8.1481 120.4011 54.3241 32.8174 176.1601 60 Q 4.4985 8.4059 124.8576 55.9048 26.1629 176.2574 61 S 4.5881 7.9935 115.2295 58.3931 64.4652 174.5888 62 L 4.3611 7.7261 124.6112 54.7675 42.1175 176.1045 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 4.42 0.00 2.01 2.06 0.00 0.00 0.00 0.00 0.00 -0.20 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 K 8.62 3.97 0.00 1.85 1.81 0.00 1.80 0.00 0.00 1.72 0.00 0.00 2.98 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.40 1.42 7.81 3 P 0.00 4.41 0.00 2.16 2.06 0.00 3.75 0.00 0.00 3.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.98 1.97 0.00 4 V 7.85 4.22 2.33 0.00 0.00 0.00 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 1.05 0.00 0.00 5 T 8.75 4.73 4.58 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 1.35 0.00 0.00 6 L 8.46 3.88 0.00 1.61 1.42 0.57 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 0.00 0.00 0.00 0.00 0.00 0.00 7 Y 8.06 4.24 0.00 3.03 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 8 D 8.21 4.49 0.00 3.09 2.81 0.00 0.00 0.00 0.00 0.00 0.00 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 V 7.68 3.60 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 0.96 0.00 0.00 0.96 0.00 0.00 10 A 8.46 4.00 1.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 8.40 3.92 0.00 2.36 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 0.00 2.41 2.52 0.00 12 Y 7.72 3.90 0.00 3.13 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 13 A 8.35 4.21 1.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 G 8.30 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 0.00 0.00 0.00 15 V 7.62 4.34 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 0.82 0.00 0.00 0.93 0.00 0.00 16 S 7.82 4.83 0.00 4.07 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 17 Y 8.46 4.06 0.00 3.04 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 18 Q 8.03 3.76 0.00 2.23 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.23 6.65 0.00 0.00 0.00 0.00 0.00 2.42 2.45 0.00 19 T 7.66 3.99 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 1.19 0.00 0.00 20 V 7.36 3.45 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 0.41 0.00 0.00 0.79 0.00 0.00 21 S 7.29 3.68 0.00 3.37 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 22 R 7.39 3.85 0.00 1.98 1.93 0.00 3.17 0.00 0.00 3.08 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.80 0.00 23 V 7.33 3.54 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 0.85 0.00 0.00 0.98 0.00 0.00 24 V 7.01 3.70 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 0.81 0.00 0.00 0.97 0.00 0.00 25 N 8.52 4.29 0.00 2.81 2.93 0.00 0.00 7.48 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 26 Q 7.82 3.19 0.00 2.30 2.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.59 6.51 0.00 0.00 0.00 0.00 0.00 2.48 2.27 0.00 27 A 7.32 4.53 1.32 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 0.00 0.00 28 S 7.75 4.43 0.00 3.86 3.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 H 8.47 4.46 0.00 3.11 3.27 0.00 5.86 0.00 0.00 0.00 0.00 7.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 V 7.29 4.23 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 0.81 0.00 0.00 0.98 0.00 0.00 31 S 8.42 4.39 0.00 3.90 3.77 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 0.00 0.00 0.00 32 A 8.38 3.96 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 33 K 8.06 3.92 0.00 1.77 1.88 0.00 1.70 0.00 0.00 1.82 0.00 0.00 2.94 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.53 1.48 7.81 34 T 7.88 3.87 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 1.20 0.00 0.00 35 R 7.80 3.94 0.00 1.97 2.17 0.00 2.77 0.00 0.00 3.09 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.85 1.63 0.00 36 E 8.12 3.91 0.00 2.10 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 0.00 2.32 2.32 0.00 37 K 8.17 3.94 0.00 2.07 1.89 0.00 1.69 0.00 0.00 1.57 0.00 0.00 3.09 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.60 1.46 7.81 38 V 7.85 3.72 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 0.92 0.00 0.00 0.96 0.00 0.00 39 E 8.75 4.05 0.00 2.19 2.20 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 2.41 2.53 0.00 40 A 7.72 3.96 1.53 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 41 A 7.61 3.69 1.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 M 7.83 3.99 0.00 2.16 2.21 0.00 0.00 0.00 0.00 0.00 1.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.57 2.67 0.00 43 A 7.93 3.92 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 44 E 7.95 3.76 0.00 1.87 1.57 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 2.16 2.02 0.00 45 L 7.88 4.08 0.00 1.68 1.65 0.89 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.23 0.00 0.00 0.00 0.00 0.00 0.00 46 N 7.80 4.08 0.00 2.90 2.97 0.00 0.00 6.63 8.47 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 47 Y 8.40 4.49 0.00 3.08 2.84 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 0.00 0.00 0.00 48 I 7.21 4.16 1.72 0.00 0.00 0.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 0.99 0.78 0.00 0.00 49 P 0.00 4.16 0.00 2.01 2.01 0.00 3.06 0.00 0.00 3.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.85 1.71 0.00 50 N 8.78 4.56 0.00 2.82 2.82 0.00 0.00 6.80 7.69 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 51 R 8.66 3.93 0.00 1.90 1.92 0.00 3.23 0.00 0.00 3.34 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 1.78 0.00 52 C 8.02 4.13 0.00 3.02 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 53 A 7.89 4.01 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 54 Q 8.25 4.00 0.00 2.08 2.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.26 7.00 0.00 0.00 0.00 0.00 0.00 2.46 2.61 0.00 55 Q 8.02 4.85 0.00 2.42 2.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.60 6.81 0.00 0.00 0.00 0.00 0.00 2.55 2.26 0.00 56 L 8.17 4.10 0.00 2.04 1.78 1.00 0.64 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 57 A 8.07 4.39 1.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 G 7.15 4.04 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 0.00 0.00 0.00 0.00 0.00 0.00 59 K 8.15 4.43 0.00 2.00 1.75 0.00 1.68 0.00 0.00 1.65 0.00 0.00 3.03 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.35 1.37 7.81 60 Q 8.41 4.50 0.00 2.03 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.77 6.97 0.00 0.00 0.00 0.00 0.00 2.37 2.45 0.00 61 S 7.99 4.59 0.00 3.85 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 62 L 7.73 4.36 0.00 1.68 1.51 0.99 0.82 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