NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4972 8.3049 120.3257 55.3942 32.1647 173.8531 2 I 4.3566 7.7291 122.1832 57.8397 38.3412 172.1968 3 S 4.7652 8.0594 117.5240 56.2569 66.0317 173.5124 4 S 4.8865 8.3625 120.2267 57.1069 63.5655 174.5346 5 V 4.4951 7.5081 113.5446 63.7864 39.0874 174.2365 6 C 4.4648 7.5487 116.1708 58.8761 32.6509 171.8635 7 V 4.3039 7.8380 126.0878 61.8427 33.3098 175.8370 8 S 4.7679 8.3766 117.2737 57.3883 63.5789 176.1673 9 S 4.3951 8.1836 116.9614 61.1386 62.6155 175.5394 10 Y 4.8139 7.5429 118.1684 57.7449 39.4364 174.3737 11 R 4.0601 8.1069 117.7279 56.2175 29.6792 176.3586 12 G 4.2913 7.3635 99.2521 46.0271 0.0000 173.0008 13 R 4.7545 7.2239 115.3788 54.7239 34.3886 174.8201 14 K 4.6931 8.1809 116.4608 56.5830 32.7969 178.3430 15 S 4.3894 7.8213 115.0565 60.0380 64.0728 175.9448 16 G 3.8453 7.4298 112.8130 43.1660 0.0000 170.1680 17 N 5.1031 7.6596 116.3047 53.7109 40.7433 174.8824 18 K 4.3537 8.1717 124.0970 54.8413 35.1475 175.2415 19 P 4.3468 0.0000 0.0000 62.5009 31.5811 175.4233 20 P 4.1065 0.0000 0.0000 65.3327 30.7423 177.0132 21 S 4.2019 7.6547 115.6606 61.6363 63.9929 177.3189 22 K 4.5383 7.4439 130.7201 56.8840 31.2300 177.8579 23 T 4.2659 8.4201 118.0671 62.0052 70.0841 175.8538 24 C 4.6027 8.4259 124.4876 56.9049 29.2262 172.5693 25 L 4.8451 7.1114 119.6842 53.2884 45.9433 178.4220 26 K 4.2473 8.9868 120.1381 58.7566 32.1894 178.3862 27 E 4.1515 8.3417 116.7653 58.4678 30.2488 176.5874 28 E 4.7889 7.5497 118.5393 55.8306 28.7767 179.2276 29 M 3.7397 8.8326 115.5423 57.4715 32.1980 175.7885 30 A 4.1886 7.6045 126.4079 52.3016 18.6472 176.9536 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 4.50 0.00 2.02 2.11 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 2.49 2.56 0.00 2 I 7.73 4.36 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 1.30 0.47 0.91 0.00 0.00 3 S 8.06 4.77 0.00 3.78 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 4 S 8.36 4.89 0.00 4.14 3.92 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 0.00 0.00 0.00 5 V 7.51 4.50 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 0.71 0.00 0.00 0.94 0.00 0.00 6 C 7.55 4.46 0.00 2.88 2.78 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 7 V 7.84 4.30 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 0.95 0.00 0.00 0.97 0.00 0.00 8 S 8.38 4.77 0.00 4.03 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 9 S 8.18 4.40 0.00 4.02 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 10 Y 7.54 4.81 0.00 2.86 2.99 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 11 R 8.11 4.06 0.00 1.99 1.79 0.00 3.41 0.00 0.00 3.31 7.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.62 0.00 12 G 7.36 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 13 R 7.22 4.75 0.00 1.65 1.77 0.00 3.09 0.00 0.00 3.21 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 1.56 0.00 14 K 8.18 4.69 0.00 1.68 1.75 0.00 1.79 0.00 0.00 1.87 0.00 0.00 2.86 0.00 0.00 3.14 0.00 0.00 0.00 0.00 1.35 1.40 7.81 15 S 7.82 4.39 0.00 3.85 3.80 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 16 G 7.43 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 0.00 0.00 0.00 17 N 7.66 5.10 0.00 2.80 2.68 0.00 0.00 7.47 6.78 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 18 K 8.17 4.35 0.00 1.89 1.99 0.00 1.53 0.00 0.00 1.76 0.00 0.00 3.21 0.00 0.00 2.76 0.00 0.00 0.00 0.00 1.48 1.63 7.81 19 P 0.00 4.35 0.00 2.24 2.23 0.00 3.74 0.00 0.00 3.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.07 1.96 0.00 20 P 0.00 4.11 0.00 2.18 2.27 0.00 3.77 0.00 0.00 3.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.99 2.02 0.00 21 S 7.65 4.20 0.00 3.87 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 22 K 7.44 4.54 0.00 1.75 1.56 0.00 1.75 0.00 0.00 1.76 0.00 0.00 3.03 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.44 1.37 7.81 23 T 8.42 4.27 4.25 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 1.25 0.00 0.00 24 C 8.43 4.60 0.00 3.15 3.16 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 25 L 7.11 4.85 0.00 1.63 1.64 0.95 0.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.28 0.00 0.00 0.00 0.00 0.00 0.00 26 K 8.99 4.25 0.00 1.72 1.88 0.00 1.69 0.00 0.00 0.61 0.00 0.00 2.95 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.45 1.58 7.81 27 E 8.34 4.15 0.00 2.14 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 0.00 2.37 2.31 0.00 28 E 7.55 4.79 0.00 2.08 1.30 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 2.21 2.29 0.00 29 M 8.83 3.74 0.00 2.03 2.12 0.00 0.00 0.00 0.00 0.00 1.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.61 2.61 0.00 30 A 7.60 4.19 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