NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 S 4.3658 8.3344 115.2886 58.1686 62.3564 171.7426 3 I 4.3568 7.5063 122.4730 56.6825 39.0022 173.0000 4 T 3.9950 9.2793 117.9215 61.1115 70.0718 174.6056 5 S 3.9673 8.6270 114.9280 62.2642 62.1857 176.4702 6 D 4.4593 7.9346 120.3603 57.6110 40.8667 179.2174 7 E 4.0227 8.2469 119.0624 59.3674 29.5809 179.5002 8 V 3.7314 7.8968 118.5339 65.5070 31.1385 177.2607 9 N 4.5279 8.9629 116.9393 56.5457 38.4068 176.7087 10 F 4.0108 9.1027 121.6701 61.5174 39.6022 177.1740 11 L 4.1517 8.7294 118.8892 58.1289 41.4086 179.8333 12 V 3.5734 7.9474 117.6338 66.1706 31.6625 177.0216 13 Y 4.3617 8.6574 119.8040 61.2106 38.5370 178.7149 14 R 3.8243 8.2245 118.5540 59.4532 30.2013 178.3175 15 Y 4.1459 8.0650 119.2437 60.6397 38.5605 178.3105 16 L 3.6412 8.0579 120.0899 58.4969 41.7817 178.6685 17 Q 3.7708 7.6968 116.8890 58.8881 28.6233 179.0229 18 E 3.8789 8.3546 118.8389 60.1832 29.7639 180.1813 19 S 4.3482 7.5484 112.5150 59.4144 63.3404 174.7411 20 G 3.8240 8.2904 109.8652 46.4609 0.0000 173.8147 21 F 4.5930 8.2002 113.6580 56.1363 39.7430 177.9553 22 S 3.9214 7.9307 117.2102 61.9770 62.6904 174.2545 23 H 3.9986 8.2146 118.3003 58.9557 28.3521 177.6605 24 S 4.3780 8.1420 115.8814 61.3387 63.1467 176.0481 25 A 3.9402 8.7337 124.7729 55.3147 18.0783 179.3849 26 F 4.1776 9.1092 119.7323 61.8644 39.6554 177.4257 27 T 3.7821 7.6517 114.0140 66.5975 68.3459 176.3894 28 F 4.4250 9.0248 122.9874 61.4343 39.4398 177.0516 29 G 3.7637 8.1983 105.2608 48.0979 0.0000 175.3712 30 I 3.7910 6.8714 119.8616 63.4635 37.4050 177.6528 31 E 4.0527 7.8557 119.5279 57.9729 29.6543 177.5191 32 S 4.3999 7.7513 113.8854 60.6043 65.1188 173.8970 33 H 4.0680 7.8987 115.3127 57.9369 26.1684 176.4859 34 I 3.7621 7.4263 122.2475 62.9341 38.0443 176.7439 35 S 4.2262 7.8152 113.5982 61.1727 63.2326 174.6780 36 Q 4.3220 7.8253 119.1525 55.7589 28.2943 175.3505 37 S 4.2737 7.7806 113.9918 58.1311 63.0450 174.3428 38 N 4.7022 8.5040 128.3908 53.6355 38.1005 175.2735 39 I 4.1443 7.1008 117.6260 59.1894 40.3945 175.5413 40 N 4.5051 8.3967 123.7144 52.4268 38.8471 175.7127 41 G 3.8655 8.5990 116.6402 48.4750 0.0000 174.9422 42 T 3.9743 8.0056 109.3323 64.1999 68.8079 174.1798 43 L 4.4730 7.3786 120.8721 54.7929 42.0070 176.9309 44 V 4.2839 7.4093 118.6106 60.1774 32.7695 173.3198 45 P 4.4499 0.0000 0.0000 61.8803 31.9255 174.7129 46 P 4.7584 0.0000 0.0000 62.1313 32.4856 175.8555 47 A 3.8840 10.3849 119.4331 53.0312 16.9101 179.1405 48 A 4.0212 7.5823 120.2687 56.6143 18.3257 180.2010 49 L 3.8704 8.0371 117.5776 58.5194 41.8812 179.0725 50 I 3.6260 7.7653 117.6166 64.5892 37.3110 178.1296 51 S 4.2940 8.7598 115.2085 61.2625 62.9450 176.3351 52 I 3.6108 8.0530 123.7664 64.2625 36.8078 177.7900 53 L 3.8627 7.9539 120.9405 58.6902 41.7795 178.9835 54 Q 3.9845 7.8676 118.8856 58.9367 28.9395 178.1757 55 K 4.2283 8.3399 119.7523 59.0105 32.0750 179.1169 56 G 3.6395 8.1146 106.1674 47.5180 0.0000 175.1490 57 L 3.9942 7.8821 121.6998 57.4007 41.8281 179.8601 58 Q 4.0151 8.0225 117.3593 59.3963 28.2794 178.5537 59 Y 4.4234 8.2781 120.1440 60.3627 38.6732 178.5432 60 V 3.5159 7.6961 119.3520 65.9166 31.7297 177.6045 61 E 3.9181 8.2041 118.0798 59.6249 29.1722 179.4440 62 A 4.1020 8.2433 119.2323 54.6360 18.0789 178.9009 63 E 4.0623 7.5222 116.4411 58.7840 29.7498 178.9807 64 I 3.7827 7.6967 120.1178 64.3864 37.0435 178.5728 65 S 4.2963 8.2881 113.8443 60.3148 62.9997 174.6883 66 I 4.0117 6.8779 118.1485 61.7971 37.5159 176.2144 *67 N 4.5052 7.6879 124.1103 53.0074 38.1285 177.9022 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 S 8.33 4.37 0.00 3.83 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 3 I 7.51 4.36 1.87 0.00 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 0.87 0.91 0.00 0.00 4 T 9.28 3.99 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 1.21 0.00 0.00 5 S 8.63 3.97 0.00 3.93 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 6 D 7.93 4.46 0.00 2.78 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 7 E 8.25 4.02 0.00 2.22 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 2.32 2.32 0.00 8 V 7.90 3.73 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.01 0.00 0.00 0.96 0.00 0.00 9 N 8.96 4.53 0.00 3.03 3.04 0.00 0.00 6.64 8.07 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 10 F 9.10 4.01 0.00 3.28 3.23 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 11 L 8.73 4.15 0.00 2.07 1.81 1.04 1.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 0.00 0.00 0.00 0.00 0.00 0.00 12 V 7.95 3.57 2.28 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 0.67 0.00 0.00 0.94 0.00 0.00 13 Y 8.66 4.36 0.00 3.27 2.97 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 0.00 0.00 0.00 14 R 8.22 3.82 0.00 2.20 2.23 0.00 3.55 0.00 0.00 3.22 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.37 1.98 0.00 15 Y 8.06 4.15 0.00 3.03 3.10 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 16 L 8.06 3.64 0.00 1.72 1.61 0.83 0.91 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 17 Q 7.70 3.77 0.00 2.11 1.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.45 6.64 0.00 0.00 0.00 0.00 0.00 1.98 1.87 0.00 18 E 8.35 3.88 0.00 1.96 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 2.35 2.57 0.00 19 S 7.55 4.35 0.00 3.44 3.94 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 20 G 8.29 3.82 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 0.00 0.00 0.00 0.00 0.00 0.00 21 F 8.20 4.59 0.00 3.04 3.00 0.00 0.00 0.00 0.00 0.00 0.00 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 S 7.93 3.92 0.00 3.79 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 23 H 8.21 4.00 0.00 3.25 3.37 0.00 5.66 0.00 0.00 0.00 0.00 6.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 S 8.14 4.38 0.00 4.09 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 25 A 8.73 3.94 1.25 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 0.00 0.00 0.00 26 F 9.11 4.18 0.00 3.13 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 27 T 7.65 3.78 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 1.27 0.00 0.00 28 F 9.02 4.42 0.00 3.04 3.22 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 0.00 29 G 8.20 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 0.00 0.00 0.00 30 I 6.87 3.79 1.67 0.00 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 0.61 0.80 0.00 0.00 31 E 7.86 4.05 0.00 2.10 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 2.30 2.29 0.00 32 S 7.75 4.40 0.00 3.64 3.35 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 0.00 33 H 7.90 4.07 0.00 3.22 3.43 0.00 5.62 0.00 0.00 0.00 0.00 7.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 I 7.43 3.76 1.58 0.00 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.35 0.76 0.44 0.00 0.00 35 S 7.82 4.23 0.00 3.99 3.94 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 36 Q 7.83 4.32 0.00 2.23 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.26 6.89 0.00 0.00 0.00 0.00 0.00 2.33 2.30 0.00 37 S 7.78 4.27 0.00 4.13 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 38 N 8.50 4.70 0.00 2.71 2.75 0.00 0.00 6.93 7.45 0.00 0.00 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 I 7.10 4.14 1.01 0.00 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.30 0.63 -0.44 0.00 0.00 40 N 8.40 4.51 0.00 2.64 2.65 0.00 0.00 7.11 8.02 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 41 G 8.60 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 42 T 8.01 3.97 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 43 L 7.38 4.47 0.00 1.79 1.69 0.90 1.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.04 0.00 0.00 0.00 0.00 0.00 0.00 44 V 7.41 4.28 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 1.04 0.00 0.00 1.09 0.00 0.00 45 P 0.00 4.45 0.00 2.12 2.01 0.00 3.77 0.00 0.00 3.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.06 2.11 0.00 46 P 0.00 4.76 0.00 2.25 2.22 0.00 4.05 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 2.10 1.95 0.00 47 A 10.38 3.88 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 48 A 7.58 4.02 1.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 L 8.04 3.87 0.00 1.96 1.70 0.86 0.81 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 50 I 7.77 3.63 2.05 0.00 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 0.66 0.93 0.00 0.00 51 S 8.76 4.29 0.00 4.01 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 52 I 8.05 3.61 1.94 0.00 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 0.59 0.90 0.00 0.00 53 L 7.95 3.86 0.00 1.94 1.80 0.86 0.34 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 54 Q 7.87 3.98 0.00 2.17 2.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.34 6.59 0.00 0.00 0.00 0.00 0.00 2.36 2.45 0.00 55 K 8.34 4.23 0.00 1.98 1.82 0.00 1.71 0.00 0.00 1.62 0.00 0.00 2.94 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.46 1.59 7.81 56 G 8.11 3.64 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 L 7.88 3.99 0.00 1.70 1.77 0.92 1.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 0.00 0.00 0.00 0.00 0.00 0.00 58 Q 8.02 4.02 0.00 2.31 2.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.19 6.78 0.00 0.00 0.00 0.00 0.00 2.41 2.40 0.00 59 Y 8.28 4.42 0.00 3.13 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 60 V 7.70 3.52 2.23 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 0.96 0.00 0.00 1.03 0.00 0.00 61 E 8.20 3.92 0.00 2.21 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 2.33 2.51 0.00 62 A 8.24 4.10 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 63 E 7.52 4.06 0.00 1.98 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 1.97 1.80 0.00 64 I 7.70 3.78 1.94 0.00 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.02 0.89 0.00 0.00 65 S 8.29 4.30 0.00 3.97 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 66 I 6.88 4.01 1.85 0.00 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.16 0.63 0.94 0.00 0.00 *67 N 7.69 4.51 0.00 2.57 2.65 0.00 0.00 6.74 7.62 0.00 0.00 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.