NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 3 K 4.2052 8.1614 120.1357 52.2909 34.8112 176.4435 4 G 4.1531 8.6459 113.0420 45.8588 0.0000 172.4654 5 H 4.9432 8.1078 115.3536 54.4969 31.5439 173.6839 6 S 4.2147 8.4464 117.1571 60.8131 62.5055 174.6026 7 L 4.4777 7.6181 121.8214 56.7440 43.2999 177.4754 8 Q 3.8941 7.9469 118.8232 59.3841 28.8814 178.0426 9 D 4.4335 8.0621 119.4343 57.1628 40.8976 177.0615 10 P 4.3023 0.0000 0.0000 65.5623 31.4672 177.9078 11 Y 3.9388 8.0589 118.3642 60.9034 38.7758 178.3903 12 L 3.8312 8.0487 119.7669 57.6805 41.5880 179.2802 13 N 4.5789 8.8035 116.8254 56.7301 38.4124 177.5990 14 T 3.8712 8.1567 117.3482 66.6384 68.6165 176.8095 15 L 3.8725 7.6091 120.4404 57.5187 41.3038 179.6376 16 R 4.1862 7.6492 119.4517 58.8302 30.4167 178.3173 17 K 4.1014 8.6236 118.6829 59.5420 31.9709 178.8190 18 E 4.1388 8.4652 117.6039 56.6688 29.6660 177.0721 19 R 3.7691 7.5782 116.6838 56.8533 28.4992 176.5835 20 V 3.7958 7.3948 116.3943 62.1897 32.4106 173.9861 21 P 4.6472 0.0000 0.0000 62.8053 32.2985 175.7496 22 V 4.9215 8.8667 116.9628 59.6739 36.3826 174.4565 23 S 4.8460 9.0829 118.8679 56.9284 65.4190 173.3372 24 I 4.8152 8.5261 125.8795 59.8267 39.3503 174.2019 25 Y 4.7697 8.8410 126.2138 57.0343 39.2936 175.7084 26 L 4.8461 8.9420 124.6307 53.7472 43.2028 178.5793 27 V 3.5959 8.7958 115.2885 64.1961 31.5820 177.1870 28 N 4.7062 8.0780 115.1900 52.5993 37.5767 173.9724 29 G 4.2918 8.6025 109.5926 46.2167 0.0000 175.0079 30 I 3.7834 7.6066 119.4982 61.6591 38.5000 175.3055 31 K 4.5468 8.5433 126.2910 54.7380 33.7172 175.2676 32 L 4.6302 8.6320 128.2477 53.9275 43.7529 175.9146 33 Q 4.8351 9.1614 118.8516 53.9532 32.9775 176.2949 34 G 3.7948 6.7771 107.5736 45.8037 0.0000 171.3160 35 Q 4.8336 8.0620 120.3650 53.7508 32.4021 175.4091 36 I 4.1619 8.3083 123.4921 61.8713 37.3952 176.1482 37 E 4.1116 9.1527 130.1475 58.8649 30.4050 175.8533 38 S 4.7692 7.7044 111.8336 58.2233 66.0037 173.6425 39 F 5.1616 7.9050 114.6293 56.1584 39.8825 173.3633 40 D 4.9157 8.3899 121.8055 52.2005 41.4193 175.0575 41 Q 3.9957 8.8011 117.9367 58.7474 29.3833 177.8677 42 F 4.9749 9.5641 116.1046 57.3194 41.4584 175.0876 43 V 5.0143 7.8892 111.9869 59.4825 36.3798 174.4082 44 I 4.8857 8.8366 122.5096 59.5079 40.7318 174.5525 45 L 4.6908 8.9667 129.5160 54.0059 43.3786 174.7745 46 L 4.9710 9.1682 129.8018 53.2670 44.3383 174.6637 47 K 4.7664 9.0613 128.8618 54.5405 34.0202 173.7029 48 N 5.0903 8.5420 123.6319 53.7337 38.2773 176.0066 49 T 4.0350 7.3515 111.5002 66.3193 68.3348 174.1994 50 V 4.4064 7.1455 118.0621 60.0772 33.8035 172.3615 51 S 4.8708 8.5887 116.9583 58.3824 63.7008 173.2515 52 Q 4.7104 9.1777 123.0052 54.3550 31.4992 174.0134 53 M 4.7057 8.5759 121.8757 54.5680 33.6190 174.9765 54 V 4.4030 8.9238 126.8561 61.0455 34.2947 174.4053 55 Y 4.5415 8.6414 126.1292 57.6016 38.5744 176.7298 56 K 3.9350 9.5011 125.4440 59.5524 32.3875 179.1292 57 A 3.9528 8.3422 119.9150 54.5622 18.4793 177.6090 58 A 4.5500 8.2277 117.3573 52.0527 19.5437 176.2790 59 I 4.5577 7.6970 118.4335 60.3693 38.4638 175.6248 60 S 4.4467 9.1686 121.5477 60.7949 62.7522 173.9638 61 T 4.7035 7.7800 112.7952 60.6156 70.9945 171.8333 62 V 4.7416 8.4467 127.1594 61.2761 33.5712 174.9122 63 V 4.4515 9.0738 129.0763 60.4320 33.5229 173.1085 64 P 4.7948 0.0000 0.0000 62.3007 31.4786 177.2475 65 S 4.4585 8.9264 118.4017 60.8687 63.3977 174.4495 66 R 4.7240 7.6840 114.2094 53.1335 32.4561 172.8151 67 P 4.3831 0.0000 0.0000 62.9530 31.8857 176.2362 68 V 4.3831 8.0416 119.9438 60.9012 34.3990 174.7132 69 R 4.5542 8.3961 122.9390 54.5039 31.1027 176.1888 70 L 4.2001 8.4568 120.5241 55.0422 41.7687 176.6066 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 3 K 8.16 4.21 0.00 1.81 1.80 0.00 1.72 0.00 0.00 1.83 0.00 0.00 2.96 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.44 1.40 7.81 4 G 8.65 4.15 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 0.00 0.00 0.00 5 H 8.11 4.94 0.00 3.21 3.42 0.00 5.67 0.00 0.00 0.00 0.00 7.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 S 8.45 4.21 0.00 4.03 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 7 L 7.62 4.48 0.00 1.69 1.61 0.86 0.50 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.81 0.00 0.00 0.00 0.00 0.00 0.00 8 Q 7.95 3.89 0.00 2.04 1.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.43 6.69 0.00 0.00 0.00 0.00 0.00 2.32 2.35 0.00 9 D 8.06 4.43 0.00 2.87 2.89 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 10 P 0.00 4.30 0.00 2.21 2.14 0.00 3.80 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 2.35 2.19 0.00 11 Y 8.06 3.94 0.00 3.18 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 12 L 8.05 3.83 0.00 0.77 0.69 0.34 0.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 0.00 0.00 0.00 0.00 0.00 0.00 13 N 8.80 4.58 0.00 2.97 2.95 0.00 0.00 7.02 7.39 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 14 T 8.16 3.87 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 1.19 0.00 0.00 15 L 7.61 3.87 0.00 1.75 1.61 0.81 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.38 0.00 0.00 0.00 0.00 0.00 0.00 16 R 7.65 4.19 0.00 2.03 2.22 0.00 3.27 0.00 0.00 3.23 7.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.89 0.00 17 K 8.62 4.10 0.00 1.91 1.81 0.00 1.73 0.00 0.00 1.65 0.00 0.00 2.94 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.47 1.72 7.81 18 E 8.47 4.14 0.00 1.87 1.97 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 2.56 2.44 0.00 19 R 7.58 3.77 0.00 1.92 2.15 0.00 3.16 0.00 0.00 3.15 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.76 0.00 20 V 7.39 3.80 2.02 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 0.70 0.00 0.00 0.84 0.00 0.00 21 P 0.00 4.65 0.00 2.10 1.95 0.00 3.57 0.00 0.00 3.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.10 2.10 0.00 22 V 8.87 4.92 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 0.86 0.00 0.00 0.91 0.00 0.00 23 S 9.08 4.85 0.00 3.75 3.33 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 0.00 24 I 8.53 4.82 1.81 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 1.23 0.80 0.92 0.00 0.00 25 Y 8.84 4.77 0.00 2.93 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 26 L 8.94 4.85 0.00 1.78 1.70 0.94 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 0.00 0.00 0.00 0.00 0.00 0.00 27 V 8.80 3.60 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 0.72 0.00 0.00 1.01 0.00 0.00 28 N 8.08 4.71 0.00 2.82 2.92 0.00 0.00 6.31 7.00 0.00 0.00 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 G 8.60 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 30 I 7.61 3.78 1.89 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 1.13 0.81 0.91 0.00 0.00 31 K 8.54 4.55 0.00 1.56 1.61 0.00 1.75 0.00 0.00 1.68 0.00 0.00 2.78 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.07 0.67 7.81 32 L 8.63 4.63 0.00 1.54 1.50 0.91 0.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 0.00 0.00 0.00 0.00 0.00 0.00 33 Q 9.16 4.84 0.00 1.82 1.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.76 7.13 0.00 0.00 0.00 0.00 0.00 2.32 2.24 0.00 34 G 6.78 3.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 Q 8.06 4.83 0.00 1.97 1.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.90 6.92 0.00 0.00 0.00 0.00 0.00 2.24 2.28 0.00 36 I 8.31 4.16 1.88 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 1.20 1.30 0.98 0.00 0.00 37 E 9.15 4.11 0.00 1.96 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 2.30 2.30 0.00 38 S 7.70 4.77 0.00 3.88 3.65 0.00 0.00 0.00 0.00 0.00 0.00 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 F 7.91 5.16 0.00 3.25 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 40 D 8.39 4.92 0.00 2.74 2.65 0.00 0.00 0.00 0.00 0.00 0.00 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 Q 8.80 4.00 0.00 1.77 1.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.90 6.91 0.00 0.00 0.00 0.00 0.00 1.31 2.11 0.00 42 F 9.56 4.97 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 43 V 7.89 5.01 1.91 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 0.28 0.00 0.00 0.89 0.00 0.00 44 I 8.84 4.89 1.88 0.00 0.00 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.14 1.03 0.93 0.00 0.00 45 L 8.97 4.69 0.00 1.76 1.57 0.91 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.37 0.00 0.00 0.00 0.00 0.00 0.00 46 L 9.17 4.97 0.00 1.73 1.49 0.95 0.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.35 0.00 0.00 0.00 0.00 0.00 0.00 47 K 9.06 4.77 0.00 1.84 1.65 0.00 1.76 0.00 0.00 1.57 0.00 0.00 2.79 0.00 0.00 3.06 0.00 0.00 0.00 0.00 1.35 1.36 7.81 48 N 8.54 5.09 0.00 2.82 1.84 0.00 0.00 7.29 7.58 0.00 0.00 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 7.35 4.03 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 1.21 0.00 0.00 50 V 7.15 4.41 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 0.75 0.00 0.00 0.93 0.00 0.00 51 S 8.59 4.87 0.00 3.89 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 52 Q 9.18 4.71 0.00 2.09 2.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.91 0.00 0.00 0.00 0.00 0.00 2.39 2.25 0.00 53 M 8.58 4.71 0.00 1.95 1.95 0.00 0.00 0.00 0.00 0.00 1.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.41 2.23 0.00 54 V 8.92 4.40 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 0.84 0.00 0.00 0.93 0.00 0.00 55 Y 8.64 4.54 0.00 3.12 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 56 K 9.50 3.93 0.00 2.00 1.93 0.00 1.80 0.00 0.00 1.66 0.00 0.00 2.87 0.00 0.00 3.32 0.00 0.00 0.00 0.00 1.49 1.52 7.81 57 A 8.34 3.95 1.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 A 8.23 4.55 1.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 I 7.70 4.56 2.04 0.00 0.00 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.22 0.86 1.00 0.00 0.00 60 S 9.17 4.45 0.00 3.89 4.06 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 61 T 7.78 4.70 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 1.32 0.00 0.00 62 V 8.45 4.74 2.18 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 0.94 0.00 0.00 0.96 0.00 0.00 63 V 9.07 4.45 2.29 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 1.03 0.00 0.00 1.10 0.00 0.00 64 P 0.00 4.79 0.00 2.15 1.92 0.00 3.84 0.00 0.00 4.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.06 2.07 0.00 65 S 8.93 4.46 0.00 3.87 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 66 R 7.68 4.72 0.00 1.84 1.87 0.00 3.08 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 1.47 1.68 0.00 67 P 0.00 4.38 0.00 2.06 2.04 0.00 3.62 0.00 0.00 3.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 2.09 0.00 68 V 8.04 4.38 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 0.67 0.00 0.00 0.88 0.00 0.00 69 R 8.40 4.55 0.00 1.95 1.90 0.00 3.23 0.00 0.00 3.21 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 1.56 0.00 70 L 8.46 4.20 0.00 1.67 1.65 1.04 0.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.90 0.00 0.00 0.00 0.00 0.00 0.00