NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.3686 8.3049 120.3268 55.2284 33.2857 174.9556 2 Q 4.2901 8.1703 121.9324 54.0244 29.8389 171.9640 3 L 4.5004 8.7541 133.4948 55.3008 45.7595 173.7277 4 N 4.7817 7.3153 115.6768 51.4863 40.4370 175.3388 5 S 4.0311 8.6830 112.8166 62.4329 61.7601 175.9812 6 T 3.8868 7.9648 114.3979 64.9140 67.1610 175.0246 7 E 4.1912 8.5789 119.2130 58.1704 29.9287 178.1678 8 I 3.7208 7.6664 119.9741 63.0846 37.8532 177.1037 9 S 4.1126 7.7412 114.2419 62.0839 62.1263 175.7565 10 E 3.9215 8.1734 120.9644 59.3223 29.4627 178.5361 11 L 4.0002 7.9075 118.4316 57.8028 41.1597 179.3735 12 I 3.7056 8.4970 120.1229 64.4142 37.2108 178.0993 13 K 4.1179 8.6038 120.6433 60.0605 31.9182 178.6476 14 Q 4.1459 8.2011 117.9863 58.5411 28.4179 178.5355 15 R 4.1864 7.8417 118.0930 58.7736 30.6570 178.1889 16 I 3.7789 8.9457 117.6061 63.6438 37.9779 176.8085 17 A 4.6206 7.5903 117.9812 52.0466 20.4747 176.3979 18 Q 4.5872 7.9491 118.0562 55.6524 29.4682 176.3554 19 F 4.1391 8.4220 120.3626 61.3103 40.1896 176.0046 20 N 4.7909 8.0844 117.1898 53.3298 38.5665 175.4096 21 V 4.5163 7.3266 112.8240 62.4804 32.4237 174.8131 22 V 3.9463 7.8526 123.1144 61.4970 31.4295 175.2996 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 4.37 0.00 2.03 2.07 0.00 0.00 0.00 0.00 0.00 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.50 2.57 0.00 2 Q 8.17 4.29 0.00 2.05 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.41 7.02 0.00 0.00 0.00 0.00 0.00 2.29 2.47 0.00 3 L 8.75 4.50 0.00 1.56 1.62 0.92 1.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.14 0.00 0.00 0.00 0.00 0.00 0.00 4 N 7.32 4.78 0.00 2.87 2.73 0.00 0.00 6.75 7.57 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 5 S 8.68 4.03 0.00 3.88 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 6 T 7.96 3.89 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 7 E 8.58 4.19 0.00 2.26 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 0.00 2.28 2.41 0.00 8 I 7.67 3.72 1.92 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 1.21 0.94 0.00 0.00 9 S 7.74 4.11 0.00 3.88 3.89 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 10 E 8.17 3.92 0.00 2.12 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 2.38 2.47 0.00 11 L 7.91 4.00 0.00 1.90 1.73 0.93 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 0.00 0.00 0.00 0.00 0.00 0.00 12 I 8.50 3.71 2.02 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 1.43 0.98 0.93 0.00 0.00 13 K 8.60 4.12 0.00 1.96 1.84 0.00 1.64 0.00 0.00 1.65 0.00 0.00 2.95 0.00 0.00 3.20 0.00 0.00 0.00 0.00 1.45 1.52 7.81 14 Q 8.20 4.15 0.00 2.43 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.35 6.51 0.00 0.00 0.00 0.00 0.00 2.38 2.40 0.00 15 R 7.84 4.19 0.00 1.92 2.32 0.00 3.48 0.00 0.00 3.19 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.97 0.00 16 I 8.95 3.78 2.05 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 1.45 1.02 1.02 0.00 0.00 17 A 7.59 4.62 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 18 Q 7.95 4.59 0.00 1.98 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.27 6.92 0.00 0.00 0.00 0.00 0.00 2.25 2.27 0.00 19 F 8.42 4.14 0.00 3.21 3.09 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 0.00 0.00 0.00 20 N 8.08 4.79 0.00 2.90 2.88 0.00 0.00 6.76 7.92 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 21 V 7.33 4.52 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 0.85 0.00 0.00 0.96 0.00 0.00 22 V 7.85 3.95 1.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.62 0.00 0.00 0.86 0.00 0.00