NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 G 3.8548 8.1976 109.7305 44.7233 0.0000 174.0183 2 P 4.0160 0.0000 0.0000 64.0419 31.2994 175.1137 3 Y 4.7745 6.9487 115.9190 57.8617 39.0731 176.5628 4 H 4.4502 7.3573 115.1715 54.5741 29.1500 173.5463 5 P 4.5977 0.0000 0.0000 62.7758 32.1141 175.5092 6 S 4.8405 8.1383 114.1281 56.3610 65.7008 174.1781 7 E 4.1864 8.7682 123.8292 56.6100 29.8050 177.1604 8 C 4.9650 8.4297 120.0767 55.1431 43.9232 173.7742 9 C 4.7112 8.2268 119.0600 55.4266 41.5019 173.8710 10 F 4.5915 8.4407 122.1334 57.8691 40.4664 176.0109 11 T 4.5304 7.5257 108.1942 59.7448 71.6016 172.4683 12 Y 5.0594 8.0035 120.1273 56.2052 40.3726 175.8744 13 T 4.2089 8.7175 118.3246 62.7505 67.9451 174.3016 14 T 4.4134 8.4400 115.5223 61.6790 69.6217 173.8309 15 Y 4.2858 7.8373 121.3512 56.0255 38.4261 175.3381 16 K 2.0000 8.0997 126.6805 55.6946 32.2986 176.1874 17 I 3.8102 7.0718 127.7166 60.0786 37.8957 174.1776 18 P 4.1769 0.0000 0.0000 62.9215 31.8467 177.1489 19 R 3.3143 8.7595 123.2872 59.1641 30.2057 177.9816 20 Q 3.9097 8.0568 117.6374 59.0921 29.1203 177.6793 21 R 4.1020 8.0638 116.1675 57.8302 30.5152 176.1818 22 I 4.4663 7.4580 119.7193 61.0675 37.6516 175.3383 23 M 4.5025 8.8260 124.8891 56.4574 33.9396 175.0379 24 D 4.7331 7.9297 116.4633 54.3459 44.8668 173.6147 25 Y 5.4755 8.3349 117.7362 56.0350 41.0162 173.4223 26 Y 4.7023 8.4871 117.2064 55.6174 42.0580 173.5289 27 E 5.0126 8.7537 119.9326 55.3674 30.9896 176.4542 28 T 4.3631 8.3808 114.2203 60.9344 70.2422 174.0243 29 N 4.3264 8.9086 121.1298 53.9496 39.3580 175.9352 30 S 4.2108 8.7477 118.9748 61.3877 62.9572 175.3956 31 Q 4.2097 8.4392 118.5120 57.1832 28.8686 175.8309 32 C 4.4969 7.8343 116.2179 56.6550 40.7507 174.1965 33 S 4.1753 8.7005 117.6589 60.5351 62.9168 174.4681 34 K 4.7238 7.5208 117.5241 53.8686 35.4880 173.9371 35 P 4.5878 0.0000 0.0000 62.9627 32.5018 175.5989 36 G 4.2954 8.2518 104.1933 45.2482 0.0000 171.9121 37 I 4.6966 8.2255 123.9147 59.2662 39.5180 174.7659 38 V 4.3923 7.9872 128.3156 61.3287 32.8680 174.6803 39 F 5.2243 9.0280 127.3183 56.7339 41.1001 174.7614 40 I 5.1230 9.0638 124.0299 60.0081 39.4414 175.4683 41 T 4.9025 8.7545 117.4468 59.6976 71.1743 175.7346 42 K 3.8785 8.7478 123.3581 59.6179 32.1622 177.7623 43 R 4.1083 7.8791 114.6488 56.5350 30.1456 176.8757 44 G 3.8872 8.3203 106.6755 45.5258 0.0000 173.2155 45 H 5.0126 7.8517 116.1305 54.5248 31.1717 174.2077 46 S 5.2693 8.6828 116.2985 56.8809 65.2741 173.7309 47 V 4.4865 8.9178 124.9560 61.0281 34.2359 173.9470 48 C 4.9470 8.9986 126.4247 57.2795 37.8090 172.9057 49 T 5.1635 8.9440 113.1159 59.6682 72.7777 172.6853 50 N 3.2112 8.0934 121.1372 51.7524 39.0756 174.2036 51 P 4.0293 0.0000 0.0000 65.0721 31.5292 177.5396 52 S 4.2255 7.7336 111.2852 59.3670 63.7890 174.9192 53 D 4.3039 7.6912 123.3491 53.7650 41.8031 176.9126 54 K 3.8350 8.5841 125.2047 59.3161 32.3088 178.9755 55 W 3.9822 8.0003 116.5611 59.3236 27.9525 178.3970 56 V 3.1118 6.4019 118.4612 65.7278 30.9980 177.8259 57 Q 3.8822 7.6180 117.5989 59.1111 28.2984 178.6756 58 D 4.4013 8.0805 119.1094 57.3945 40.5755 178.2534 59 Y 4.6183 8.0098 117.5441 61.3171 37.9957 178.6721 60 I 3.5940 7.9436 113.9407 63.4572 37.2805 177.8294 61 K 3.8516 7.8268 120.9740 59.1257 31.9710 176.9530 62 D 4.8539 7.4843 114.4431 54.2742 41.0807 176.4238 63 M 4.3007 7.8662 125.3829 55.5485 32.1551 175.8720 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 G 8.20 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 2 P 0.00 4.02 0.00 1.70 1.88 0.00 3.31 0.00 0.00 3.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.49 1.57 0.00 3 Y 6.95 4.77 0.00 3.03 2.96 0.00 0.00 0.00 0.00 0.00 0.00 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 H 7.36 4.45 0.00 3.30 3.32 0.00 5.75 0.00 0.00 0.00 0.00 6.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 P 0.00 4.60 0.00 2.25 2.15 0.00 3.78 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 2.03 2.03 0.00 6 S 8.14 4.84 0.00 3.86 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 7 E 8.77 4.19 0.00 2.13 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 2.44 2.46 0.00 8 C 8.43 4.96 0.00 2.46 2.50 0.00 0.00 0.00 0.00 0.00 0.00 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 C 8.23 4.71 0.00 2.85 2.85 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 10 F 8.44 4.59 0.00 3.03 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 11 T 7.53 4.53 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 1.24 0.00 0.00 12 Y 8.00 5.06 0.00 3.03 2.85 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 13 T 8.72 4.21 4.48 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 1.67 0.00 0.00 14 T 8.44 4.41 4.10 0.00 0.00 0.00 0.00 0.00 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 15 Y 7.84 4.29 0.00 3.01 2.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 K 8.10 2.00 0.00 0.79 1.14 0.00 1.28 0.00 0.00 1.40 0.00 0.00 2.64 0.00 0.00 2.74 0.00 0.00 0.00 0.00 0.91 0.21 7.81 17 I 7.07 3.81 1.90 0.00 0.00 1.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 0.79 0.90 0.00 0.00 18 P 0.00 4.18 0.00 2.12 1.96 0.00 3.55 0.00 0.00 3.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.07 2.03 0.00 19 R 8.76 3.31 0.00 1.63 1.80 0.00 2.47 0.00 0.00 2.25 7.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.47 0.00 20 Q 8.06 3.91 0.00 2.00 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.51 6.89 0.00 0.00 0.00 0.00 0.00 2.32 2.37 0.00 21 R 8.06 4.10 0.00 2.00 1.95 0.00 3.15 0.00 0.00 3.17 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.56 0.00 22 I 7.46 4.47 1.77 0.00 0.00 0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.19 0.32 1.07 0.00 0.00 23 M 8.83 4.50 0.00 1.86 2.24 0.00 0.00 0.00 0.00 0.00 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.57 2.68 0.00 24 D 7.93 4.73 0.00 2.73 2.56 0.00 0.00 0.00 0.00 0.00 0.00 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 Y 8.33 5.48 0.00 2.51 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 26 Y 8.49 4.70 0.00 2.93 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 27 E 8.75 5.01 0.00 1.92 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 2.32 2.45 0.00 28 T 8.38 4.36 4.38 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 1.21 0.00 0.00 29 N 8.91 4.33 0.00 2.77 2.77 0.00 0.00 6.68 7.81 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 30 S 8.75 4.21 0.00 4.02 4.01 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 31 Q 8.44 4.21 0.00 2.19 2.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.44 6.91 0.00 0.00 0.00 0.00 0.00 2.40 2.38 0.00 32 C 7.83 4.50 0.00 3.02 2.94 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 0.00 0.00 0.00 33 S 8.70 4.18 0.00 4.04 4.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 K 7.52 4.72 0.00 1.93 1.81 0.00 1.57 0.00 0.00 1.75 0.00 0.00 2.84 0.00 0.00 2.23 0.00 0.00 0.00 0.00 1.25 1.38 7.81 35 P 0.00 4.59 0.00 2.18 2.09 0.00 3.88 0.00 0.00 3.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 1.96 0.00 36 G 8.25 4.30 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 0.00 0.00 0.00 0.00 0.00 0.00 37 I 8.23 4.70 1.48 0.00 0.00 0.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.88 0.62 0.04 0.00 0.00 38 V 7.99 4.39 0.67 0.00 0.00 0.00 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 0.55 0.00 0.00 39 F 9.03 5.22 0.00 3.18 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 40 I 9.06 5.12 2.01 0.00 0.00 1.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 0.90 0.99 0.00 0.00 41 T 8.75 4.90 4.35 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 1.31 0.00 0.00 42 K 8.75 3.88 0.00 1.73 1.88 0.00 1.79 0.00 0.00 1.70 0.00 0.00 3.02 0.00 0.00 3.10 0.00 0.00 0.00 0.00 1.45 1.42 7.81 43 R 7.88 4.11 0.00 1.82 1.90 0.00 3.26 0.00 0.00 3.26 7.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.62 0.00 44 G 8.32 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 0.00 0.00 0.00 45 H 7.85 5.01 0.00 3.20 3.26 0.00 5.57 0.00 0.00 0.00 0.00 6.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 S 8.68 5.27 0.00 3.82 3.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 V 8.92 4.49 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 1.20 0.00 0.00 1.07 0.00 0.00 48 C 9.00 4.95 0.00 3.06 3.18 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 0.00 49 T 8.94 5.16 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 1.76 0.00 0.00 50 N 8.09 3.21 0.00 1.88 2.43 0.00 0.00 6.92 7.71 0.00 0.00 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 P 0.00 4.03 0.00 1.92 1.95 0.00 3.37 0.00 0.00 3.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.91 1.99 0.00 52 S 7.73 4.23 0.00 3.90 3.86 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 53 D 7.69 4.30 0.00 2.20 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 0.00 0.00 0.00 0.00 54 K 8.58 3.83 0.00 1.78 1.80 0.00 1.70 0.00 0.00 1.86 0.00 0.00 2.98 0.00 0.00 3.08 0.00 0.00 0.00 0.00 1.61 1.46 7.81 55 W 8.00 3.98 0.00 3.16 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 56 V 6.40 3.11 1.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.77 0.00 0.00 -0.50 0.00 0.00 57 Q 7.62 3.88 0.00 2.21 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.40 6.58 0.00 0.00 0.00 0.00 0.00 2.24 2.47 0.00 58 D 8.08 4.40 0.00 2.73 2.77 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 59 Y 8.01 4.62 0.00 3.25 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 60 I 7.94 3.59 0.96 0.00 0.00 0.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 0.45 0.18 0.00 0.00 61 K 7.83 3.85 0.00 1.88 2.10 0.00 1.78 0.00 0.00 1.71 0.00 0.00 3.03 0.00 0.00 3.15 0.00 0.00 0.00 0.00 1.48 1.51 7.81 62 D 7.48 4.85 0.00 2.79 2.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 M 7.87 4.30 0.00 2.28 2.17 0.00 0.00 0.00 0.00 0.00 2.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.83 2.56 0.00