NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.5257 8.3049 120.3299 55.7998 32.9808 173.5572 2 E 4.4746 8.0916 117.4223 54.8227 37.0098 173.8841 3 L 3.5690 8.6065 122.0239 55.8922 40.7378 173.5236 4 W 4.9038 8.2446 121.5122 55.8088 31.0633 174.7898 5 V 4.7293 9.4637 120.2382 61.8619 35.3173 173.7705 6 S 5.1910 8.5565 118.3255 56.1352 65.9114 173.6749 7 P 4.4994 0.0000 0.0000 66.0194 30.9756 179.1933 8 K 4.0311 8.1980 115.3700 59.9232 32.3912 178.2498 9 E 4.2261 8.1874 118.8445 58.5041 29.7761 178.2923 10 L 4.2426 7.8282 118.1310 56.5445 41.7649 179.1733 11 A 4.6168 8.0633 120.5826 51.8705 18.1413 178.3216 12 N 4.9676 8.9235 116.7688 54.4369 43.0047 175.4035 13 L 4.2654 7.7348 119.2313 53.3194 42.3418 175.4028 14 P 4.2886 0.0000 0.0000 65.6969 31.5599 177.6500 15 G 3.9734 8.0441 108.9225 47.2907 0.0000 173.3698 16 L 4.5300 7.0693 116.7987 52.2317 43.0142 174.5966 17 P 4.4294 0.0000 0.0000 63.1902 31.6732 176.3022 18 K 4.6492 8.6885 115.5464 55.7371 32.3297 176.7906 19 T 4.6819 7.4361 110.0373 58.7933 71.5339 174.8592 20 S 4.1362 9.0052 120.6088 61.6669 62.7334 176.3880 21 A 4.2458 7.6148 121.7966 55.2051 18.0044 179.7505 22 G 3.6845 8.4512 104.3086 47.4313 0.0000 176.3885 23 V 3.6941 7.6739 119.9840 66.0513 31.5362 178.0329 24 I 3.8285 8.1469 118.4508 64.6207 36.7749 177.4677 25 Y 4.1312 7.9528 119.8618 60.8053 38.6227 178.3547 26 V 3.5624 8.4370 119.0979 65.3430 31.5204 177.5895 27 A 2.9306 8.1011 121.1238 54.8989 17.8503 179.7216 28 K 3.7503 7.4163 115.7360 58.9667 31.8743 178.9117 29 K 4.0499 7.7115 118.6506 58.4879 32.0282 176.4146 30 Q 4.3544 7.3700 116.1943 57.1030 36.4131 175.1324 31 G 3.7176 7.5760 104.9239 45.3360 0.0000 173.6336 32 W 4.3961 6.6835 116.9245 56.8037 30.3409 175.5220 33 Q 4.3169 8.9110 124.2561 56.7036 28.9437 173.8815 34 N 5.8189 8.6154 121.8185 50.4180 39.0949 174.5996 35 R 4.3936 8.8641 124.6367 55.5716 31.7914 175.1629 36 T 4.7523 8.1459 114.7506 60.8462 71.2318 174.6268 37 R 4.2416 8.0503 123.0699 54.4708 32.5389 175.5579 38 A 4.6423 7.6507 134.2594 50.0100 17.3700 176.0352 39 G 4.1967 7.2921 111.1182 46.3995 0.0000 174.4592 40 V 3.8277 7.8409 110.8350 61.9070 31.1887 175.2354 41 K 4.2132 6.6000 125.4310 55.3678 40.3500 178.0716 42 G 4.3616 7.3834 111.3121 44.8101 0.0000 173.6710 43 G 3.8271 8.7012 111.8405 45.4953 0.0000 173.6808 44 K 4.0907 7.2941 114.7837 55.7724 33.4526 173.7371 45 A 4.5795 8.0009 130.2997 51.3021 21.6754 177.1414 46 I 4.2323 8.0014 115.1513 60.6100 39.8875 175.0702 47 E 4.4360 9.1691 128.3610 55.6565 31.9495 175.0153 48 Y 5.3168 9.2408 117.5187 56.4419 42.2695 174.7202 49 N 3.8167 9.1737 123.5664 52.7724 39.2848 175.4149 50 A 3.9843 8.2609 130.2894 55.4538 18.8595 179.0539 51 N 4.3809 7.7533 112.0601 55.5837 38.8425 176.9113 52 S 4.4474 7.9384 113.6883 59.6845 63.5485 174.9320 53 L 3.4013 6.9368 120.1050 53.1974 42.5041 177.3365 54 P 4.5037 0.0000 0.0000 63.0002 31.2649 176.4043 55 V 3.8832 8.2684 113.7962 65.6408 31.4466 178.7027 56 E 3.9112 8.0675 117.7205 59.3542 29.3221 178.9678 57 A 3.9856 7.7187 120.1058 54.4776 18.3938 179.1993 58 K 3.7123 7.4499 116.7711 59.6319 31.9579 178.7911 59 A 3.9490 7.8307 119.4780 55.2668 18.6174 179.4060 60 A 4.0497 7.6896 118.0191 55.4221 18.4941 178.2620 61 L 4.0084 8.5808 120.7131 57.0677 41.7141 178.1480 62 L 4.0497 7.6252 125.0670 58.2162 40.9305 178.6695 63 L 4.0295 7.6784 122.4142 58.3236 42.2681 178.8870 64 R 4.1884 7.7484 111.9028 56.8727 28.8785 176.7955 65 Q 4.4660 7.9353 115.3834 55.8073 29.0675 176.1241 66 G 3.6145 7.9816 107.3609 46.9530 0.0000 169.4944 67 E 3.6017 8.9298 130.4375 55.8251 30.2451 171.9744 68 I 4.5782 7.8847 126.4007 61.0682 46.3252 173.5049 69 E 4.6644 7.5163 118.2801 55.6705 32.7012 174.1992 70 T 4.1662 7.6465 110.4712 62.1178 69.8351 174.4598 71 S 4.3389 6.8849 117.3642 56.1232 66.1587 173.9263 72 L 4.1207 8.2249 119.7331 56.1807 42.0416 174.0512 73 G 4.0828 9.0647 107.2392 46.7786 0.0000 173.0208 74 Y 4.5369 8.5546 115.6049 55.9062 38.1450 175.4610 75 F 3.7386 9.3948 119.8251 58.6409 38.1835 174.9406 76 E 2.5400 5.9000 122.9496 55.7772 29.8987 174.5132 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 4.53 0.00 2.01 2.06 0.00 0.00 0.00 0.00 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.51 2.53 0.00 2 E 8.09 4.47 0.00 2.16 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 2.29 2.42 0.00 3 L 8.61 3.57 0.00 1.84 1.54 0.95 1.00 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 4 W 8.24 4.90 0.00 3.22 3.28 0.00 0.00 0.00 0.00 0.00 0.00 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 9.46 4.73 2.24 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 0.91 0.00 0.00 0.96 0.00 0.00 6 S 8.56 5.19 0.00 4.03 3.81 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 7 P 0.00 4.50 0.00 2.33 2.45 0.00 3.73 0.00 0.00 4.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.26 2.41 0.00 8 K 8.20 4.03 0.00 1.95 2.01 0.00 1.60 0.00 0.00 1.74 0.00 0.00 3.08 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.48 1.60 7.81 9 E 8.19 4.23 0.00 2.23 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 2.36 2.39 0.00 10 L 7.83 4.24 0.00 1.79 1.60 0.58 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.05 0.00 0.00 0.00 0.00 0.00 0.00 11 A 8.06 4.62 1.47 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 0.00 0.00 0.00 0.00 0.00 0.00 12 N 8.92 4.97 0.00 2.57 2.79 0.00 0.00 6.89 7.75 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 13 L 7.73 4.27 0.00 1.64 1.51 0.87 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 0.00 0.00 0.00 0.00 0.00 0.00 14 P 0.00 4.29 0.00 2.16 2.13 0.00 3.77 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 1.96 1.95 0.00 15 G 8.04 3.97 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 0.00 0.00 0.00 16 L 7.07 4.53 0.00 1.81 1.60 0.67 0.92 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 17 P 0.00 4.43 0.00 2.09 2.06 0.00 4.00 0.00 0.00 3.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.10 2.07 0.00 18 K 8.69 4.65 0.00 1.74 1.83 0.00 1.74 0.00 0.00 0.61 0.00 0.00 3.04 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.38 1.38 7.81 19 T 7.44 4.68 4.26 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 1.22 0.00 0.00 20 S 9.01 4.14 0.00 4.17 4.27 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 21 A 7.61 4.25 1.39 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 22 G 8.45 3.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 V 7.67 3.69 2.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.04 0.00 0.00 1.04 0.00 0.00 24 I 8.15 3.83 2.07 0.00 0.00 0.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 0.94 1.00 0.00 0.00 25 Y 7.95 4.13 0.00 3.19 3.07 0.00 0.00 0.00 0.00 0.00 0.00 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 V 8.44 3.56 2.34 0.00 0.00 0.00 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 1.11 0.00 0.00 27 A 8.10 2.93 1.25 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 0.00 0.00 0.00 28 K 7.42 3.75 0.00 1.61 1.66 0.00 1.57 0.00 0.00 1.26 0.00 0.00 2.81 0.00 0.00 2.77 0.00 0.00 0.00 0.00 1.32 1.40 7.81 29 K 7.71 4.05 0.00 1.53 1.75 0.00 1.79 0.00 0.00 1.70 0.00 0.00 3.02 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.39 1.41 7.81 30 Q 7.37 4.35 0.00 1.41 1.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.72 6.20 0.00 0.00 0.00 0.00 0.00 2.26 2.21 0.00 31 G 7.58 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 32 W 6.68 4.40 0.00 3.75 3.05 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 33 Q 8.91 4.32 0.00 2.22 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.06 6.87 0.00 0.00 0.00 0.00 0.00 2.79 2.57 0.00 34 N 8.62 5.82 0.00 2.62 2.81 0.00 0.00 6.31 7.68 0.00 0.00 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 R 8.86 4.39 0.00 0.91 0.96 0.00 2.21 0.00 0.00 2.87 7.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 1.32 0.00 36 T 8.15 4.75 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 1.23 0.00 0.00 37 R 8.05 4.24 0.00 1.92 1.71 0.00 3.14 0.00 0.00 3.21 7.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.63 0.00 38 A 7.65 4.64 1.26 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 0.00 0.00 39 G 7.29 4.20 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 0.00 0.00 0.00 0.00 0.00 0.00 40 V 7.84 3.83 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 0.62 0.00 0.00 0.97 0.00 0.00 41 K 6.60 4.21 0.00 1.78 1.58 0.00 1.75 0.00 0.00 1.72 0.00 0.00 2.99 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.27 1.29 7.81 42 G 7.38 4.36 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 0.00 43 G 8.70 3.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 K 7.29 4.09 0.00 1.64 1.67 0.00 1.75 0.00 0.00 1.68 0.00 0.00 2.98 0.00 0.00 2.83 0.00 0.00 0.00 0.00 1.18 1.27 7.81 45 A 8.00 4.58 1.22 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 0.00 0.00 0.00 0.00 0.00 46 I 8.00 4.23 1.77 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 1.29 0.52 0.65 0.00 0.00 47 E 9.17 4.44 0.00 1.97 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 0.00 2.33 2.21 0.00 48 Y 9.24 5.32 0.00 2.99 2.90 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 49 N 9.17 3.82 0.00 1.83 2.36 0.00 0.00 6.50 8.09 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 50 A 8.26 3.98 1.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 N 7.75 4.38 0.00 2.62 2.77 0.00 0.00 7.02 7.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 S 7.94 4.45 0.00 3.97 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 53 L 6.94 3.40 0.00 1.41 1.11 0.68 0.50 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 0.00 0.00 0.00 0.00 0.00 0.00 54 P 0.00 4.50 0.00 2.14 2.19 0.00 3.10 0.00 0.00 3.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.92 1.94 0.00 55 V 8.27 3.88 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 0.99 0.00 0.00 0.90 0.00 0.00 56 E 8.07 3.91 0.00 2.00 1.95 0.00 0.00 0.00 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 2.36 0.00 57 A 7.72 3.99 1.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 K 7.45 3.71 0.00 2.04 1.87 0.00 1.44 0.00 0.00 1.62 0.00 0.00 3.09 0.00 0.00 2.85 0.00 0.00 0.00 0.00 1.37 1.44 7.81 59 A 7.83 3.95 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 60 A 7.69 4.05 1.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 L 8.58 4.01 0.00 1.70 1.58 0.90 0.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 0.00 0.00 0.00 0.00 0.00 0.00 62 L 7.63 4.05 0.00 1.80 1.79 0.92 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.08 0.00 0.00 0.00 0.00 0.00 0.00 63 L 7.68 4.03 0.00 1.92 1.79 0.91 0.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.86 0.00 0.00 0.00 0.00 0.00 0.00 64 R 7.75 4.19 0.00 1.89 1.99 0.00 3.14 0.00 0.00 3.23 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.86 0.00 65 Q 7.94 4.47 0.00 2.18 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.47 6.79 0.00 0.00 0.00 0.00 0.00 2.43 2.42 0.00 66 G 7.98 3.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 E 8.93 3.60 0.00 2.09 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 0.00 2.19 2.27 0.00 68 I 7.88 4.58 1.87 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 1.42 0.68 0.91 0.00 0.00 69 E 7.52 4.66 0.00 1.94 1.75 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 2.21 2.27 0.00 70 T 7.65 4.17 4.16 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 1.17 0.00 0.00 71 S 6.88 4.34 0.00 2.78 3.44 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 0.00 0.00 0.00 0.00 72 L 8.22 4.12 0.00 1.81 1.67 0.94 0.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.86 0.00 0.00 0.00 0.00 0.00 0.00 73 G 9.06 4.08 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 0.00 0.00 0.00 0.00 0.00 0.00 74 Y 8.55 4.54 0.00 3.22 3.22 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 0.00 0.00 0.00 75 F 9.39 3.74 0.00 3.05 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 76 E 5.90 2.54 0.00 1.59 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 2.05 2.05 0.00