NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 3.6728 8.3049 118.1268 54.7857 32.6581 174.5315 2 I 4.3786 6.9082 118.7614 58.7527 40.3453 175.4711 3 L 4.2733 8.8520 125.6111 57.8666 41.9011 178.5622 4 Y 4.4297 8.3878 119.1902 61.1125 38.7801 178.0136 5 D 4.2850 8.4701 118.7513 57.3710 40.9776 178.4370 6 A 4.2613 7.9587 119.8317 55.4594 18.4656 179.7599 7 I 3.6101 8.3357 118.7017 64.8211 36.9514 178.6258 8 M 4.2229 7.9499 118.3242 57.8714 31.7157 177.9325 9 Y 4.0248 7.4399 119.2796 60.1756 39.0730 176.7940 10 K 3.6583 7.0101 118.5524 56.6777 33.2997 175.9043 11 Y 4.6408 7.7584 117.8298 55.2327 37.8960 174.1637 12 P 4.2617 0.0000 0.0000 64.6411 31.9646 177.2045 13 N 4.7140 8.1572 113.1932 52.8197 38.8018 174.2546 14 A 4.5964 7.5706 121.9147 50.6791 20.5251 177.1225 15 V 4.3027 8.9182 122.4912 60.7114 32.8895 175.8301 16 S 3.0160 8.2820 121.4177 58.8809 63.7045 174.4823 17 R 4.1312 8.0061 119.2752 56.8071 27.2747 176.7891 18 K 4.3513 6.5117 116.8951 57.6194 35.7488 177.0286 19 D 4.4507 8.6067 119.3096 56.1679 41.8721 176.6492 20 F 5.3594 7.0281 113.1344 54.9939 41.6388 173.2381 21 E 4.7374 9.3867 123.7910 55.0338 30.9496 174.8185 22 L 5.2360 8.5119 126.4162 53.4098 44.2601 175.7226 23 R 4.4558 8.5695 121.3318 54.4721 33.7312 173.7502 24 N 4.9057 8.5931 124.3359 52.5133 38.9032 174.0509 25 D 4.5446 9.1755 128.0511 57.5795 41.8390 176.1589 26 G 3.9798 8.2784 109.2986 46.1901 0.0000 174.1356 27 N 4.5308 8.6999 116.5704 53.0171 39.4117 174.2155 28 G 4.0814 6.8395 103.4137 47.4006 0.0000 171.0454 29 S 5.5010 8.1165 115.1079 56.8471 66.1640 173.4660 30 Y 5.3271 8.4590 121.7845 54.9689 41.9272 174.0132 31 I 4.5386 8.6233 120.1164 61.4779 37.3326 175.3455 32 E 4.3849 9.7387 129.2023 57.6147 30.2252 175.5735 33 K 4.7759 8.0520 120.2971 54.1883 35.3200 173.9096 34 W 5.1171 8.9623 135.0000 55.8809 32.6968 174.0292 35 N 4.9324 8.4279 123.5265 52.8815 39.2657 174.9265 36 L 4.0067 6.3402 118.8534 53.8703 43.1546 177.7545 37 R 4.3353 8.0682 122.0985 54.7489 28.7856 176.1679 38 A 4.8660 7.4643 119.4731 49.6802 22.9049 174.8088 39 P 4.4328 0.0000 0.0000 62.3303 32.0304 176.5242 40 L 3.5668 8.2492 122.0822 53.6185 41.7480 175.5876 41 P 4.3941 0.0000 0.0000 63.0710 31.9126 176.6585 42 T 4.2772 8.6776 112.1170 60.1720 71.7438 175.7623 43 Q 3.7608 8.3563 120.7388 59.4536 28.8506 178.0684 44 A 3.8871 7.8625 120.9338 55.2001 18.3632 179.2725 45 E 3.3753 7.2770 116.4991 59.3329 29.5620 179.4930 46 L 3.7389 7.7614 119.1891 57.8199 41.6106 179.5821 47 E 4.0062 8.3209 118.6990 59.6993 29.4250 179.4697 48 T 4.2599 7.9930 117.4737 65.9788 68.4727 176.6513 49 W 4.3789 8.0482 120.7857 59.5120 29.0373 178.4304 50 W 4.0790 8.3014 127.8422 60.4987 30.0742 177.8986 51 E 3.9740 9.0401 119.0204 59.6096 28.6230 179.2796 52 E 3.9500 8.6288 118.8453 58.8600 29.2519 179.0900 53 L 3.7232 7.2307 119.9340 57.8157 42.2329 178.4693 54 Q 3.8613 7.8091 116.9432 57.5582 28.8440 177.4594 55 K 4.4121 7.6547 119.1563 56.4630 32.6631 175.7891 56 N 4.7509 7.4104 114.8915 50.6329 39.9458 171.4718 57 P 4.2966 0.0000 0.0000 61.7575 31.8644 175.0336 58 P 4.3737 0.0000 0.0000 62.8478 31.7848 176.3308 59 Y 4.3605 8.2750 122.7679 56.7090 37.2812 175.2813 60 E 4.0741 8.0905 123.5309 56.0931 29.5767 177.0341 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 3.67 0.00 0.51 0.57 0.00 0.00 0.00 0.00 0.00 -0.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 2.03 0.00 2 I 6.91 4.38 2.35 0.00 0.00 1.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 1.48 1.19 0.00 0.00 3 L 8.85 4.27 0.00 2.14 1.90 1.03 0.72 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 4 Y 8.39 4.43 0.00 3.17 3.15 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 0.00 0.00 0.00 5 D 8.47 4.29 0.00 3.32 2.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 A 7.96 4.26 1.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 I 8.34 3.61 1.91 0.00 0.00 0.64 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 1.08 0.47 0.00 0.00 8 M 7.95 4.22 0.00 1.82 2.02 0.00 0.00 0.00 0.00 0.00 2.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 2.17 0.00 9 Y 7.44 4.02 0.00 2.97 3.02 0.00 0.00 0.00 0.00 0.00 0.00 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 K 7.01 3.66 0.00 0.79 0.74 0.00 1.16 0.00 0.00 1.32 0.00 0.00 2.90 0.00 0.00 2.84 0.00 0.00 0.00 0.00 0.41 0.21 7.81 11 Y 7.76 4.64 0.00 2.97 2.73 0.00 0.00 0.00 0.00 0.00 0.00 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 P 0.00 4.26 0.00 2.00 2.05 0.00 3.62 0.00 0.00 3.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.91 1.94 0.00 13 N 8.16 4.71 0.00 2.73 2.84 0.00 0.00 6.81 7.34 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 14 A 7.57 4.60 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 15 V 8.92 4.30 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 0.91 0.00 0.00 16 S 8.28 3.02 0.00 3.93 4.19 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 0.00 0.00 0.00 17 R 8.01 4.13 0.00 1.90 1.98 0.00 3.04 0.00 0.00 3.05 7.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 1.41 0.00 18 K 6.51 4.35 0.00 1.32 1.62 0.00 1.61 0.00 0.00 1.63 0.00 0.00 2.99 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.25 1.33 7.81 19 D 8.61 4.45 0.00 2.81 2.55 0.00 0.00 0.00 0.00 0.00 0.00 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 F 7.03 5.36 0.00 3.21 2.91 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 21 E 9.39 4.74 0.00 2.11 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 2.24 2.31 0.00 22 L 8.51 5.24 0.00 1.57 1.60 1.18 1.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.93 0.00 0.00 0.00 0.00 0.00 0.00 23 R 8.57 4.46 0.00 1.52 0.84 0.00 3.04 0.00 0.00 3.05 7.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.35 1.44 0.00 24 N 8.59 4.91 0.00 2.73 2.71 0.00 0.00 7.03 8.49 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 25 D 9.18 4.54 0.00 3.03 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 26 G 8.28 3.98 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 0.00 0.00 0.00 0.00 0.00 0.00 27 N 8.70 4.53 0.00 2.66 2.95 0.00 0.00 7.07 8.66 0.00 0.00 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 G 6.84 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 29 S 8.12 5.50 0.00 3.84 3.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 Y 8.46 5.33 0.00 3.01 3.04 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 31 I 8.62 4.54 1.99 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 1.46 0.71 1.25 0.00 0.00 32 E 9.74 4.38 0.00 1.82 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 2.25 2.35 0.00 33 K 8.05 4.78 0.00 1.91 1.68 0.00 1.72 0.00 0.00 1.76 0.00 0.00 2.78 0.00 0.00 2.86 0.00 0.00 0.00 0.00 1.48 1.45 7.81 34 W 8.96 5.12 0.00 3.41 2.98 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 0.00 0.00 0.00 35 N 8.43 4.93 0.00 2.70 2.67 0.00 0.00 7.01 8.00 0.00 0.00 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 L 6.34 4.01 0.00 0.27 1.02 0.05 0.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.09 0.00 0.00 0.00 0.00 0.00 0.00 37 R 8.07 4.34 0.00 1.78 1.92 0.00 3.17 0.00 0.00 3.22 7.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.58 0.00 38 A 7.46 4.87 1.42 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 0.00 0.00 0.00 39 P 0.00 4.43 0.00 2.13 2.05 0.00 3.87 0.00 0.00 3.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.12 2.20 0.00 40 L 8.25 3.57 0.00 1.47 1.39 0.05 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.25 0.00 0.00 0.00 0.00 0.00 0.00 41 P 0.00 4.39 0.00 1.91 2.05 0.00 3.23 0.00 0.00 3.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.89 2.18 0.00 42 T 8.68 4.28 4.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.13 0.00 0.00 43 Q 8.36 3.76 0.00 2.09 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.18 6.79 0.00 0.00 0.00 0.00 0.00 2.35 2.62 0.00 44 A 7.86 3.89 1.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 E 7.28 3.38 0.00 1.65 1.12 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 2.07 2.13 0.00 46 L 7.76 3.74 0.00 1.64 1.66 0.84 0.94 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 47 E 8.32 4.01 0.00 2.06 1.99 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 2.26 2.45 0.00 48 T 7.99 4.26 4.17 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 49 W 8.05 4.38 0.00 3.64 3.13 0.00 0.00 0.00 0.00 0.00 0.00 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 W 8.30 4.08 0.00 3.56 3.27 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 51 E 9.04 3.97 0.00 2.20 1.99 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 2.41 2.69 0.00 52 E 8.63 3.95 0.00 1.69 1.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.34 2.50 0.00 53 L 7.23 3.72 0.00 1.11 1.41 0.97 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.17 0.00 0.00 0.00 0.00 0.00 0.00 54 Q 7.81 3.86 0.00 1.66 1.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.54 5.86 0.00 0.00 0.00 0.00 0.00 1.66 1.96 0.00 55 K 7.65 4.41 0.00 1.79 1.80 0.00 1.73 0.00 0.00 1.61 0.00 0.00 2.98 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.40 1.41 7.81 56 N 7.41 4.75 0.00 2.68 2.90 0.00 0.00 7.26 7.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 P 0.00 4.30 0.00 2.21 2.03 0.00 3.83 0.00 0.00 3.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 1.98 0.00 58 P 0.00 4.37 0.00 2.08 2.08 0.00 3.65 0.00 0.00 3.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.04 2.13 0.00 59 Y 8.28 4.36 0.00 2.87 2.92 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 60 E 8.09 4.07 0.00 1.87 1.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.28 2.45 0.00