NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 K 4.0557 8.3149 120.1180 55.8346 34.6677 175.4158 3 F 4.9429 7.4123 118.2495 54.9736 41.6588 168.9577 *5 V 4.0665 8.1645 120.2181 63.6431 33.9299 175.0647 6 E 4.8737 8.7589 126.5838 54.5107 33.1100 173.9355 7 V 4.8188 9.1711 127.4798 61.2956 34.1517 174.1537 8 R 5.1049 9.0650 127.7019 54.6036 32.5680 175.2673 9 I 5.0097 8.8961 124.7384 59.5101 40.4306 174.6109 10 R 4.8876 9.1755 127.1803 54.1175 33.5821 174.2575 11 L 4.6019 8.8199 125.8048 55.0360 42.2437 177.3395 12 K 4.4529 8.8285 122.6524 55.3790 32.8514 177.0864 13 K 3.7456 8.5544 123.9224 58.4477 33.0143 177.0553 14 G 3.7245 8.4772 112.4555 45.8570 0.0000 173.2250 *16 L 3.9638 7.2282 117.5491 54.7544 43.5298 176.1337 17 N 4.8364 8.2546 123.0841 50.4046 39.7397 172.6518 18 P 4.2450 0.0000 0.0000 65.5286 31.6246 177.8914 19 E 3.9166 8.1568 116.1514 59.4129 29.5350 178.9494 20 A 3.9929 8.0712 120.0154 55.3591 18.4408 179.4313 21 A 3.9928 8.4043 119.4852 55.4506 18.4342 180.0910 22 T 3.8335 8.1470 114.6343 66.7506 68.4551 177.0988 23 I 3.6892 8.1932 122.1426 64.2688 37.1480 177.9939 24 E 3.9123 8.2006 120.1089 59.3710 29.4884 178.8951 25 R 3.8668 7.9855 118.3289 59.2527 30.1856 178.1437 26 A 4.0122 8.0251 120.5454 55.2307 18.3360 179.4257 27 L 3.9884 8.2553 117.4686 58.0813 41.7749 179.4253 28 A 4.4791 8.0434 121.8368 54.8272 18.0402 179.7814 29 L 4.0361 7.8996 115.9165 57.6137 41.7863 178.9664 30 L 4.3790 7.8184 116.6449 55.2617 41.8322 177.6784 31 G 3.8382 7.9304 107.6746 45.1676 0.0000 172.6846 32 Y 4.4301 8.5555 118.6968 56.0656 39.0937 174.9582 33 E 4.5838 8.7484 125.4793 55.1216 29.1275 175.7552 34 V 4.5580 8.0986 116.3487 59.3206 34.9856 175.1983 35 E 4.7104 8.3118 121.0044 54.9194 33.1696 174.9254 36 D 4.3863 8.6349 116.8274 55.7245 38.4426 174.9907 37 T 4.0465 7.9917 114.6432 63.6609 69.2467 174.1881 38 D 4.8968 8.3424 124.2731 52.7617 44.7842 174.0798 39 T 4.7541 8.1972 111.0361 60.0434 71.7068 173.2381 40 T 4.8741 8.3710 119.3987 61.9424 72.3129 172.7454 41 D 4.9466 8.9759 125.1766 52.5476 43.4037 175.2698 42 V 4.8258 8.4782 123.4000 61.1297 33.9029 174.4261 43 I 4.6761 9.0162 129.5402 59.8067 39.2314 174.8274 44 T 5.1101 8.2039 117.1100 59.8422 71.5262 173.5034 45 F 4.7337 7.8576 115.0977 56.9849 40.9017 174.0354 46 T 5.0498 8.6163 118.2158 62.2144 70.4805 173.4012 *48 D 4.4918 8.3637 120.7980 54.8731 41.7703 174.9588 49 E 4.8295 8.5567 121.1485 55.6847 33.7925 174.6095 50 D 4.6855 8.5202 119.1708 56.5936 41.2252 177.6554 51 S 4.8168 7.5328 112.0279 56.0411 67.1866 174.7950 52 L 3.2245 8.4953 123.4285 57.6660 41.8872 178.6414 53 E 3.8641 8.0295 119.0540 59.0856 29.6692 178.4395 54 A 3.9620 7.6942 121.0787 54.9501 18.3315 179.7704 55 V 3.4138 7.1801 116.4900 65.9919 31.5412 178.0305 56 E 3.9401 7.8368 117.9823 59.7411 29.1631 179.7609 57 R 3.9885 7.6285 116.2504 58.9885 30.3499 178.9135 58 E 4.0867 8.3062 118.5858 59.3756 29.3788 179.2020 59 V 3.6608 8.1258 117.3978 66.2340 31.9775 177.1428 60 E 4.1269 8.2730 118.8158 59.2699 29.3266 178.1883 61 D 4.5411 7.9116 116.4265 54.9535 40.9844 177.5619 *63 C 4.2788 8.0753 117.3249 59.3275 30.0798 176.3874 64 Q 4.0040 7.9514 117.4431 58.0963 28.3317 177.3485 65 R 4.6127 7.7845 111.5621 55.4032 29.8362 174.9510 66 L 4.6268 7.6142 119.8424 56.9177 49.6910 176.3498 67 L 4.0761 7.8481 117.3875 57.6092 41.7516 176.2171 68 C 4.4668 7.3811 110.5589 57.5714 32.5154 172.7036 69 N 4.8472 8.7815 118.0862 50.8241 38.6315 172.5122 70 P 4.7172 0.0000 0.0000 64.8454 31.4770 178.1477 71 V 3.7410 8.1854 118.5315 65.2026 31.5618 176.3152 72 I 4.4381 7.7153 110.4252 60.7162 39.5160 174.7565 73 H 5.4989 9.0157 121.2360 54.2141 31.5272 172.7541 74 D 5.1236 9.4511 122.9798 52.9880 42.7450 175.1967 75 Y 5.1891 8.0053 119.8671 55.3976 41.5400 174.1190 76 D 5.1476 9.4981 120.1024 52.6327 44.8319 175.2949 77 V 4.9543 8.4083 120.9119 61.2545 34.5154 174.4723 78 S 4.7979 9.1531 122.7046 56.4845 65.8728 172.9274 79 I 4.7310 8.4625 124.0781 59.6010 39.2804 174.3918 80 N 5.0057 8.7278 124.6901 51.3203 40.5604 174.8465 81 E 4.1706 8.9050 127.1260 56.0797 31.0585 177.0231 *83 S 4.2830 8.3615 116.0997 58.2778 63.0531 171.8524 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 2 K 8.31 4.06 0.00 1.61 1.15 0.00 1.71 0.00 0.00 1.58 0.00 0.00 2.87 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.14 1.37 7.81 3 F 7.41 4.94 0.00 3.24 2.95 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 0.00 0.00 0.00 *5 V 8.16 4.07 0.91 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 0.50 0.00 0.00 0.78 0.00 0.00 6 E 8.76 4.87 0.00 1.96 1.66 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 0.00 2.17 2.20 0.00 7 V 9.17 4.82 2.14 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 0.90 0.00 0.00 0.97 0.00 0.00 8 R 9.07 5.10 0.00 1.81 1.83 0.00 3.21 0.00 0.00 3.18 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.60 0.00 9 I 8.90 5.01 1.84 0.00 0.00 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.12 0.74 0.78 0.00 0.00 10 R 9.18 4.89 0.00 1.83 1.73 0.00 3.42 0.00 0.00 3.18 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.79 0.00 11 L 8.82 4.60 0.00 1.60 1.62 1.00 0.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 0.00 0.00 0.00 0.00 0.00 0.00 12 K 8.83 4.45 0.00 1.60 1.74 0.00 1.68 0.00 0.00 1.48 0.00 0.00 2.86 0.00 0.00 3.08 0.00 0.00 0.00 0.00 1.69 1.33 7.81 13 K 8.55 3.75 0.00 1.71 1.72 0.00 1.75 0.00 0.00 1.71 0.00 0.00 2.98 0.00 0.00 2.83 0.00 0.00 0.00 0.00 1.43 1.46 7.81 14 G 8.48 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 *16 L 7.23 3.96 0.00 1.62 1.62 0.92 0.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.26 0.00 0.00 0.00 0.00 0.00 0.00 17 N 8.25 4.84 0.00 2.79 2.66 0.00 0.00 7.18 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 18 P 0.00 4.25 0.00 2.20 2.11 0.00 3.66 0.00 0.00 3.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.13 2.21 0.00 19 E 8.16 3.92 0.00 1.98 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 2.41 2.33 0.00 20 A 8.07 3.99 1.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 8.40 3.99 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 22 T 8.15 3.83 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 23 I 8.19 3.69 1.87 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 1.39 0.80 0.89 0.00 0.00 24 E 8.20 3.91 0.00 2.16 1.96 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 2.32 2.34 0.00 25 R 7.99 3.87 0.00 1.95 1.92 0.00 3.17 0.00 0.00 3.18 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.66 0.00 26 A 8.03 4.01 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 27 L 8.26 3.99 0.00 1.92 1.82 0.86 0.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 0.00 0.00 0.00 0.00 0.00 0.00 28 A 8.04 4.48 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 29 L 7.90 4.04 0.00 1.86 1.77 0.93 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 0.00 0.00 0.00 0.00 0.00 0.00 30 L 7.82 4.38 0.00 2.08 2.01 1.00 0.91 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 31 G 7.93 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 0.00 0.00 0.00 32 Y 8.56 4.43 0.00 3.05 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 33 E 8.75 4.58 0.00 1.97 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 2.26 2.26 0.00 34 V 8.10 4.56 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 0.79 0.00 0.00 0.95 0.00 0.00 35 E 8.31 4.71 0.00 1.91 1.83 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 2.20 2.23 0.00 36 D 8.63 4.39 0.00 2.78 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 37 T 7.99 4.05 4.28 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 1.27 0.00 0.00 38 D 8.34 4.90 0.00 2.57 2.48 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 39 T 8.20 4.75 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 1.25 0.00 0.00 40 T 8.37 4.87 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 1.28 0.00 0.00 41 D 8.98 4.95 0.00 2.56 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 42 V 8.48 4.83 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 0.94 0.00 0.00 43 I 9.02 4.68 2.01 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 1.32 0.90 1.07 0.00 0.00 44 T 8.20 5.11 4.22 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 1.18 0.00 0.00 45 F 7.86 4.73 0.00 2.96 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 46 T 8.62 5.05 4.32 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 1.26 0.00 0.00 *48 D 8.36 4.49 0.00 2.75 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 49 E 8.56 4.83 0.00 2.27 2.16 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 2.30 2.21 0.00 50 D 8.52 4.69 0.00 2.72 2.76 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 51 S 7.53 4.82 0.00 4.02 3.96 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 52 L 8.50 3.22 0.00 1.91 1.71 0.86 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 0.00 0.00 0.00 0.00 0.00 0.00 53 E 8.03 3.86 0.00 2.05 1.89 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 2.35 2.35 0.00 54 A 7.69 3.96 1.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 V 7.18 3.41 1.70 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 0.86 0.00 0.00 0.15 0.00 0.00 56 E 7.84 3.94 0.00 2.23 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 2.28 2.44 0.00 57 R 7.63 3.99 0.00 1.79 1.98 0.00 3.15 0.00 0.00 3.21 7.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.84 0.00 58 E 8.31 4.09 0.00 2.21 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 2.32 2.30 0.00 59 V 8.13 3.66 2.12 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 0.86 0.00 0.00 1.06 0.00 0.00 60 E 8.27 4.13 0.00 2.22 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 0.00 2.35 2.41 0.00 61 D 7.91 4.54 0.00 3.03 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 *63 C 8.08 4.28 0.00 2.74 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 0.00 0.00 0.00 0.00 64 Q 7.95 4.00 0.00 2.22 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.56 7.20 0.00 0.00 0.00 0.00 0.00 2.67 2.47 0.00 65 R 7.78 4.61 0.00 1.87 1.94 0.00 3.09 0.00 0.00 3.42 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 1.48 0.00 66 L 7.61 4.63 0.00 1.54 1.59 0.86 0.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 0.00 0.00 0.00 0.00 0.00 0.00 67 L 7.85 4.08 0.00 1.55 1.65 0.97 0.77 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 68 C 7.38 4.47 0.00 2.98 2.79 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 69 N 8.78 4.85 0.00 2.75 2.74 0.00 0.00 6.63 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 70 P 0.00 4.72 0.00 2.33 2.49 0.00 3.49 0.00 0.00 2.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.06 2.03 0.00 71 V 8.19 3.74 2.22 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 0.80 0.00 0.00 1.01 0.00 0.00 72 I 7.72 4.44 1.79 0.00 0.00 0.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.70 0.88 0.00 0.00 73 H 9.02 5.50 0.00 3.27 3.29 0.00 5.61 0.00 0.00 0.00 0.00 6.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 D 9.45 5.12 0.00 2.72 2.54 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 0.00 0.00 0.00 0.00 75 Y 8.01 5.19 0.00 2.97 2.88 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 0.00 0.00 0.00 76 D 9.50 5.15 0.00 2.57 2.58 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 0.00 0.00 0.00 0.00 77 V 8.41 4.95 2.16 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 0.84 0.00 0.00 1.10 0.00 0.00 78 S 9.15 4.80 0.00 3.87 3.90 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 79 I 8.46 4.73 1.86 0.00 0.00 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.31 0.87 0.88 0.00 0.00 80 N 8.73 5.01 0.00 2.58 2.73 0.00 0.00 7.13 7.66 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 81 E 8.90 4.17 0.00 2.03 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 2.12 1.91 0.00 *83 S 8.36 4.28 0.00 3.64 3.66 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 0.00 0.00 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.