NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 0 S 4.4089 8.3349 115.4042 57.3576 64.9444 173.5700 1 I 3.7749 7.5427 122.4736 60.3725 37.3429 173.7558 2 T 4.7934 8.9646 116.2351 60.2513 72.5766 173.4818 3 C 4.7153 8.9115 120.5254 55.2105 41.9465 171.9749 4 P 4.6459 0.0000 0.0000 60.8389 32.5333 173.9094 5 P 4.6009 0.0000 0.0000 62.4102 31.5612 174.9874 6 P 4.5982 0.0000 0.0000 62.2888 32.0690 176.0171 7 M 4.3544 8.3546 116.8027 54.7641 32.0627 176.0548 8 S 4.2947 8.4263 114.7555 58.1738 63.4268 173.3895 9 V 4.1414 7.9102 125.8803 60.3319 33.3260 174.6734 10 E 3.8152 8.5352 126.0939 58.4782 29.7613 176.5241 11 H 3.8360 8.8187 118.3554 56.2911 26.0031 173.6579 12 A 5.1452 7.5854 119.0675 50.6438 22.6710 175.2343 13 D 4.9702 9.3588 118.0472 52.9721 45.5997 173.7826 14 I 4.7808 8.1442 120.1226 58.9939 41.2223 173.7147 15 W 4.6410 8.6014 135.0000 55.3986 32.7676 174.4812 16 V 3.7067 7.1105 125.5843 61.0040 31.5546 175.6925 17 K 3.9787 8.5642 127.3873 58.8390 32.4019 177.5823 18 S 4.5323 7.8213 111.9848 57.4101 65.5312 173.0736 19 Y 4.5701 8.6317 123.5437 57.7946 38.4925 175.5302 20 S 4.4146 7.6956 115.7669 57.2935 63.1277 173.1537 21 L 3.6479 7.9982 127.2240 56.9155 41.9394 176.7689 22 Y 3.9144 8.2956 122.0087 58.2040 36.3239 169.4452 23 S 4.2977 7.7488 115.9728 58.7800 63.6128 173.0120 24 R 5.2696 8.5976 124.9073 54.7943 32.1183 175.0285 25 E 4.8129 9.4586 122.1492 55.0156 34.9090 174.3309 26 R 5.0804 7.9815 118.1272 54.9295 33.8100 175.3158 27 Y 4.3960 8.7152 121.8594 58.0811 39.0445 175.3447 28 I 4.7054 8.8549 123.1034 59.4583 40.9740 174.4817 29 C 4.8904 8.9910 124.4114 56.8875 39.8237 173.3897 30 N 4.6761 9.3421 120.6819 52.9152 39.7167 174.5162 31 S 4.3187 8.6292 114.8738 60.1775 62.9450 174.7009 32 G 3.8701 9.1153 114.1955 45.3360 0.0000 172.3892 33 F 5.2428 8.0257 116.9082 55.4817 42.8279 174.6483 34 K 4.7954 9.3696 119.1541 54.2665 36.5369 175.9546 35 R 4.3891 8.6751 123.7709 56.2286 30.7919 176.0738 36 K 4.1497 9.3115 128.7867 56.1146 33.2629 176.0119 37 A 4.0777 8.7369 130.1783 54.2624 18.5676 177.6768 38 G 3.9835 9.0550 110.4587 45.4137 0.0000 173.2339 39 T 4.5773 7.9957 110.4265 59.8209 71.2474 173.1380 40 S 4.9237 8.5981 118.3188 56.7098 64.8852 174.2524 41 S 4.7304 8.6724 119.8509 58.4783 64.2528 173.2223 42 L 4.7806 7.8640 123.6950 55.5564 42.6264 175.8330 43 T 5.0166 9.1342 119.3986 60.6863 71.5871 172.1650 44 E 5.3879 9.3573 124.0199 54.9284 34.7136 173.7383 45 C 4.2850 8.5815 123.3925 55.6140 45.1629 172.8953 46 V 4.8696 8.6651 119.1522 59.3977 35.8945 174.0503 47 L 4.6695 8.2644 123.4987 53.3007 43.8664 175.5078 48 N 4.2859 9.1626 125.7162 53.3519 38.3708 175.2212 49 K 3.7097 9.1338 125.0241 60.1966 32.8705 178.5253 50 A 4.2740 7.5441 122.3441 52.2303 18.1275 178.0211 51 T 4.5588 8.1479 115.3022 63.3189 73.5021 175.4566 52 N 4.2117 7.8169 115.6370 53.6677 37.1046 173.4505 53 V 4.4431 7.3217 117.2169 61.0768 33.8406 174.4747 54 A 5.2800 8.4764 128.8431 50.9599 21.3650 175.2940 55 H 4.8723 8.6191 114.6169 53.7677 32.7680 172.4019 56 W 4.9537 8.7229 119.5609 56.2102 29.7475 176.7376 57 T 4.2030 8.9689 115.7403 61.9378 69.1449 174.3414 58 T 4.1173 8.5049 121.2097 62.8048 69.0848 173.0615 59 P 4.6134 0.0000 0.0000 62.3768 32.2864 176.3298 60 S 4.3895 8.4890 112.8219 59.0113 63.6771 173.9149 61 L 3.9459 7.3659 122.2617 54.9754 42.5900 176.2679 62 K 4.5754 8.5554 125.4360 54.9165 35.7054 175.0331 63 C 5.3976 8.9431 125.0891 55.6848 37.3740 172.9987 64 I 4.8659 8.9383 117.9320 58.5671 40.4316 175.1921 65 R 3.6794 8.7742 121.9145 56.7484 30.7780 175.6766 66 D 4.2803 8.6017 123.3026 54.1221 41.4927 175.4291 67 P 4.2894 0.0000 0.0000 65.3256 31.1124 178.1476 68 A 4.0714 7.8022 118.8328 55.4550 18.5023 179.2326 69 L 4.1540 7.9288 116.8222 57.2307 41.7401 179.3199 70 V 3.6062 7.1366 115.9003 65.5756 31.3624 176.2914 71 H 4.5281 8.1070 113.9256 57.0305 29.5907 175.4774 72 Q 4.2294 7.7556 118.6053 54.8994 27.1967 175.6223 73 R 4.1292 8.0738 125.5551 57.5416 30.9928 175.7024 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 0 S 8.33 4.41 0.00 3.96 4.02 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 1 I 7.54 3.77 1.72 0.00 0.00 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.58 0.85 0.00 0.00 2 T 8.96 4.79 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 1.19 0.00 0.00 3 C 8.91 4.72 0.00 2.45 2.74 0.00 0.00 0.00 0.00 0.00 0.00 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 P 0.00 4.65 0.00 2.30 2.14 0.00 3.68 0.00 0.00 3.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.09 2.14 0.00 5 P 0.00 4.60 0.00 2.13 2.11 0.00 3.73 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 2.07 0.00 6 P 0.00 4.60 0.00 1.93 1.13 0.00 3.67 0.00 0.00 3.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 0.79 0.00 7 M 8.35 4.35 0.00 2.23 2.15 0.00 0.00 0.00 0.00 0.00 2.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.61 2.51 0.00 8 S 8.43 4.29 0.00 3.86 3.78 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 9 V 7.91 4.14 1.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.72 0.00 0.00 -0.10 0.00 0.00 10 E 8.54 3.82 0.00 1.80 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 2.08 2.21 0.00 11 H 8.82 3.84 0.00 2.73 1.71 0.00 5.58 0.00 0.00 0.00 0.00 6.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 A 7.59 5.15 1.20 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 13 D 9.36 4.97 0.00 2.70 2.49 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 0.00 0.00 0.00 14 I 8.14 4.78 1.05 0.00 0.00 -0.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.69 0.63 0.54 0.00 0.00 15 W 8.60 4.64 0.00 3.27 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 16 V 7.11 3.71 1.17 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 -0.32 0.00 0.00 -0.04 0.00 0.00 17 K 8.56 3.98 0.00 1.89 1.85 0.00 1.82 0.00 0.00 1.69 0.00 0.00 2.99 0.00 0.00 2.83 0.00 0.00 0.00 0.00 1.59 1.45 7.81 18 S 7.82 4.53 0.00 3.80 3.67 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 0.00 0.00 0.00 0.00 19 Y 8.63 4.57 0.00 3.15 3.12 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 0.00 0.00 0.00 20 S 7.70 4.41 0.00 3.83 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 21 L 8.00 3.65 0.00 1.25 1.06 0.50 0.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.00 0.00 0.00 0.00 0.00 22 Y 8.30 3.91 0.00 3.18 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 23 S 7.75 4.30 0.00 3.94 3.73 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 24 R 8.60 5.27 0.00 1.76 1.87 0.00 3.23 0.00 0.00 3.26 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 1.87 0.00 25 E 9.46 4.81 0.00 1.46 1.43 0.00 0.00 0.00 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 1.89 0.00 26 R 7.98 5.08 0.00 1.60 1.78 0.00 3.22 0.00 0.00 3.25 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.65 0.00 27 Y 8.72 4.40 0.00 2.86 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 28 I 8.85 4.71 1.91 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 1.26 0.78 0.95 0.00 0.00 29 C 8.99 4.89 0.00 2.94 3.14 0.00 0.00 0.00 0.00 0.00 0.00 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 N 9.34 4.68 0.00 2.75 2.88 0.00 0.00 6.52 8.19 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 31 S 8.63 4.32 0.00 3.87 3.84 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 32 G 9.12 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 0.00 0.00 0.00 33 F 8.03 5.24 0.00 3.09 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 34 K 9.37 4.80 0.00 1.60 1.67 0.00 1.70 0.00 0.00 1.61 0.00 0.00 2.83 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.37 1.63 7.81 35 R 8.68 4.39 0.00 1.86 1.88 0.00 3.51 0.00 0.00 3.19 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.66 0.00 36 K 9.31 4.15 0.00 1.96 1.70 0.00 1.73 0.00 0.00 1.67 0.00 0.00 2.85 0.00 0.00 2.82 0.00 0.00 0.00 0.00 1.45 1.43 7.81 37 A 8.74 4.08 1.27 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 0.00 0.00 38 G 9.06 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 39 T 8.00 4.58 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 1.22 0.00 0.00 40 S 8.60 4.92 0.00 3.93 3.75 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 0.00 0.00 0.00 41 S 8.67 4.73 0.00 4.19 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 0.00 42 L 7.86 4.78 0.00 1.74 1.66 1.04 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 0.00 0.00 0.00 0.00 0.00 0.00 43 T 9.13 5.02 4.55 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 1.10 0.00 0.00 44 E 9.36 5.39 0.00 1.97 1.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.31 2.34 0.00 45 C 8.58 4.29 0.00 1.36 2.39 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 46 V 8.67 4.87 2.10 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 0.73 0.00 0.00 0.76 0.00 0.00 47 L 8.26 4.67 0.00 1.65 1.56 0.91 0.91 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 48 N 9.16 4.29 0.00 2.84 2.84 0.00 0.00 6.81 7.27 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 49 K 9.13 3.71 0.00 1.91 1.81 0.00 1.79 0.00 0.00 1.84 0.00 0.00 2.99 0.00 0.00 2.79 0.00 0.00 0.00 0.00 1.56 1.56 7.81 50 A 7.54 4.27 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 51 T 8.15 4.56 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 1.20 0.00 0.00 52 N 7.82 4.21 0.00 2.87 2.86 0.00 0.00 6.74 7.56 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 53 V 7.32 4.44 2.07 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 1.03 0.00 0.00 0.96 0.00 0.00 54 A 8.48 5.28 1.03 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 0.00 0.00 55 H 8.62 4.87 0.00 3.20 3.35 0.00 5.26 0.00 0.00 0.00 0.00 6.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 W 8.72 4.95 0.00 3.32 3.29 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 57 T 8.97 4.20 4.33 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 0.00 0.00 0.00 1.27 0.00 0.00 58 T 8.50 4.12 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 1.19 0.00 0.00 59 P 0.00 4.61 0.00 2.32 2.35 0.00 3.60 0.00 0.00 3.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 1.88 0.00 60 S 8.49 4.39 0.00 3.90 4.03 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 61 L 7.37 3.95 0.00 1.92 1.58 0.94 0.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 0.00 0.00 0.00 0.00 0.00 0.00 62 K 8.56 4.58 0.00 1.85 1.58 0.00 1.65 0.00 0.00 1.81 0.00 0.00 3.01 0.00 0.00 2.85 0.00 0.00 0.00 0.00 1.40 1.53 7.81 63 C 8.94 5.40 0.00 2.82 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 64 I 8.94 4.87 1.92 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 1.40 0.89 0.96 0.00 0.00 65 R 8.77 3.68 0.00 1.61 1.75 0.00 3.18 0.00 0.00 2.94 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 1.50 0.00 66 D 8.60 4.28 0.00 2.78 2.47 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 67 P 0.00 4.29 0.00 2.21 2.11 0.00 3.67 0.00 0.00 3.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.12 2.16 0.00 68 A 7.80 4.07 1.36 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 69 L 7.93 4.15 0.00 1.65 1.66 0.81 0.83 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 70 V 7.14 3.61 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 0.65 0.00 0.00 0.85 0.00 0.00 71 H 8.11 4.53 0.00 3.17 3.33 0.00 5.74 0.00 0.00 0.00 0.00 6.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 Q 7.76 4.23 0.00 2.16 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.01 0.00 0.00 0.00 0.00 0.00 2.29 2.26 0.00 73 R 8.07 4.13 0.00 1.92 1.92 0.00 3.29 0.00 0.00 3.24 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 1.63 0.00