NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4202 8.2893 120.3261 54.2956 33.2797 175.8776 2 P 4.2445 0.0000 0.0000 62.3083 29.4117 174.0830 3 R 4.6526 8.5086 127.3557 54.9647 33.7940 175.8661 4 L 4.9834 8.2479 118.8227 53.2270 46.0790 176.1026 5 K 4.5593 8.7543 126.1174 55.4627 31.8112 174.3879 6 V 4.6673 8.5523 119.9645 59.2443 34.0138 174.5941 7 K 4.8204 8.5514 126.7691 54.2840 34.9331 174.8032 8 L 4.4816 8.5638 129.6809 55.6954 41.8431 177.2386 9 V 3.8829 8.4599 119.8994 62.9543 32.5237 176.8419 10 K 4.3541 7.7250 119.8572 54.5147 33.2877 176.0026 11 S 4.2501 8.4660 120.7193 57.7988 63.2388 172.3489 12 P 4.2304 0.0000 0.0000 64.7190 31.7591 175.6927 13 I 3.7434 7.1033 118.3425 63.9881 37.0298 174.1246 14 G 4.1677 9.3932 117.6401 46.4358 0.0000 173.5709 15 Y 4.1430 7.9542 117.6769 56.5793 38.7335 175.1391 16 P 4.4613 0.0000 0.0000 62.4673 32.2632 177.7423 17 K 3.8763 8.9326 121.2389 59.9463 31.6644 178.8830 18 D 4.3934 8.2235 117.7775 56.8398 39.0790 178.7737 19 Q 4.1123 8.4039 119.2938 58.8403 29.0445 178.4822 20 K 3.5761 8.1923 118.6622 59.5392 31.8198 178.8692 21 A 4.1082 8.2355 119.8982 54.1811 18.4532 179.3668 22 A 4.0746 8.6215 120.7432 55.2330 18.7264 179.4614 23 L 3.8593 7.9114 117.0397 58.1551 41.4959 179.7117 24 K 4.1246 7.7959 117.3961 59.3621 32.1084 178.3607 25 A 4.1322 7.9419 120.5789 54.6473 18.3243 179.0659 26 L 4.2301 7.7101 116.5741 55.4832 42.0199 177.9758 27 G 3.9459 8.5063 106.0485 45.6629 0.0000 174.6238 28 L 5.3764 7.2638 120.1940 52.2991 41.0404 176.7105 29 R 3.9227 8.2279 121.2574 56.8264 29.5314 178.3902 30 R 3.8392 8.8779 119.5332 57.0021 31.5864 175.4566 31 L 4.2285 8.1994 123.3792 56.1988 42.7238 176.6719 32 Q 4.2124 8.7376 124.2032 55.2011 27.7279 173.1057 33 Q 4.1345 7.7148 120.1142 56.1600 29.8008 175.3644 34 E 4.6933 8.6377 125.9339 55.9621 31.5961 175.8226 35 R 4.3091 7.9661 116.4802 55.9562 34.4051 173.5089 36 V 5.3910 8.5277 119.6014 59.6705 33.7138 175.5187 37 L 4.5931 7.8664 123.2850 53.8955 45.6599 174.7797 38 E 4.4334 8.7318 125.7416 57.7568 30.4633 178.1169 39 D 4.5414 8.2140 106.8716 53.6354 42.5634 174.5401 40 T 4.5159 7.1779 112.1679 59.5856 71.9466 174.3064 41 P 4.2940 0.0000 0.0000 65.1512 30.8581 179.0076 42 A 3.9519 7.7990 118.7865 55.3612 17.4070 179.1315 43 I 3.7669 7.9962 118.5145 64.6296 37.0807 179.0338 44 R 4.1738 8.3775 118.6151 60.2861 30.0389 179.3824 45 G 3.7943 7.8792 102.9939 47.5666 0.0000 175.6113 46 N 4.2769 8.1163 118.1039 55.7436 38.7488 177.5286 47 V 3.4773 6.9488 117.6347 66.3351 31.6990 177.7746 48 E 4.0731 8.3736 118.0224 59.4118 29.2093 178.9555 49 K 3.8940 7.6058 117.8770 59.0650 31.9743 178.0498 50 V 3.9950 7.7730 110.0756 60.6939 31.7040 177.3878 51 A 4.0298 7.8992 125.3245 55.7873 18.2201 179.7950 52 H 4.6532 8.0595 106.7434 56.6561 28.7051 175.3303 53 L 4.6794 9.0369 119.5067 54.1204 44.0000 176.0914 54 V 4.8513 7.6528 118.0091 60.9461 35.1794 175.1984 55 R 4.4912 8.5892 124.4156 54.5379 31.9211 176.1598 56 V 4.1687 8.1904 124.3375 62.1260 33.4528 174.1533 57 E 4.8336 7.7075 120.2918 55.6954 33.7109 174.5712 58 V 4.6505 8.5000 124.0541 61.3388 33.5035 174.6723 59 V 4.4121 8.2655 128.6829 61.8846 35.5570 175.6249 *60 E 4.1603 8.6166 116.7801 56.1063 30.3181 172.6102 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 M 8.29 4.42 0.00 2.02 2.17 0.00 0.00 0.00 0.00 0.00 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.50 2.53 0.00 2 P 0.00 4.24 0.00 2.25 2.10 0.00 3.80 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 1.98 2.04 0.00 3 R 8.51 4.65 0.00 1.79 1.97 0.00 3.34 0.00 0.00 3.29 7.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 1.56 0.00 4 L 8.25 4.98 0.00 1.53 1.50 1.03 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 0.00 0.00 0.00 0.00 0.00 0.00 5 K 8.75 4.56 0.00 1.86 1.70 0.00 1.61 0.00 0.00 1.81 0.00 0.00 2.84 0.00 0.00 3.11 0.00 0.00 0.00 0.00 1.38 1.40 7.81 6 V 8.55 4.67 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 0.72 0.00 0.00 0.97 0.00 0.00 7 K 8.55 4.82 0.00 1.81 1.61 0.00 1.62 0.00 0.00 1.56 0.00 0.00 2.76 0.00 0.00 3.24 0.00 0.00 0.00 0.00 1.31 1.33 7.81 8 L 8.56 4.48 0.00 1.78 1.54 0.92 0.74 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 9 V 8.46 3.88 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 0.66 0.00 0.00 0.98 0.00 0.00 10 K 7.72 4.35 0.00 1.70 1.62 0.00 1.87 0.00 0.00 1.76 0.00 0.00 3.25 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.38 1.45 7.81 11 S 8.47 4.25 0.00 3.88 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 12 P 0.00 4.23 0.00 2.26 2.21 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 2.08 1.96 0.00 13 I 7.10 3.74 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 1.26 0.56 0.94 0.00 0.00 14 G 9.39 4.17 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 Y 7.95 4.14 0.00 2.98 3.01 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 16 P 0.00 4.46 0.00 2.57 1.92 0.00 3.79 0.00 0.00 3.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.15 2.13 0.00 17 K 8.93 3.88 0.00 1.78 1.90 0.00 1.73 0.00 0.00 1.90 0.00 0.00 3.02 0.00 0.00 3.07 0.00 0.00 0.00 0.00 1.55 1.48 7.81 18 D 8.22 4.39 0.00 2.84 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 19 Q 8.40 4.11 0.00 2.31 2.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.34 6.78 0.00 0.00 0.00 0.00 0.00 2.44 2.47 0.00 20 K 8.19 3.58 0.00 1.81 1.88 0.00 1.69 0.00 0.00 1.85 0.00 0.00 3.19 0.00 0.00 3.06 0.00 0.00 0.00 0.00 1.56 1.57 7.81 21 A 8.24 4.11 1.39 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 0.00 0.00 22 A 8.62 4.07 1.35 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 0.00 0.00 23 L 7.91 3.86 0.00 1.81 1.72 0.85 0.75 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 24 K 7.80 4.12 0.00 1.78 1.98 0.00 1.80 0.00 0.00 1.71 0.00 0.00 3.05 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.45 1.46 7.81 25 A 7.94 4.13 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 26 L 7.71 4.23 0.00 1.79 1.71 0.89 0.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.92 0.00 0.00 0.00 0.00 0.00 0.00 27 G 8.51 3.95 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 0.00 0.00 0.00 28 L 7.26 5.38 0.00 1.61 1.62 0.89 1.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 0.00 0.00 0.00 0.00 0.00 0.00 29 R 8.23 3.92 0.00 1.79 1.73 0.00 3.25 0.00 0.00 3.22 7.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.64 0.00 30 R 8.88 3.84 0.00 1.86 1.89 0.00 3.11 0.00 0.00 3.26 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 1.66 0.00 31 L 8.20 4.23 0.00 1.59 1.56 0.91 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 0.00 0.00 0.00 0.00 0.00 0.00 32 Q 8.74 4.21 0.00 2.14 2.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.61 0.00 0.00 0.00 0.00 0.00 2.23 2.36 0.00 33 Q 7.71 4.13 0.00 2.29 1.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.82 6.84 0.00 0.00 0.00 0.00 0.00 2.34 2.33 0.00 34 E 8.64 4.69 0.00 1.88 1.84 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 2.27 2.29 0.00 35 R 7.97 4.31 0.00 1.83 1.70 0.00 3.06 0.00 0.00 3.15 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 1.48 0.00 36 V 8.53 5.39 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 0.90 0.00 0.00 0.92 0.00 0.00 37 L 7.87 4.59 0.00 1.52 1.53 0.95 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.01 0.00 0.00 0.00 0.00 0.00 0.00 38 E 8.73 4.43 0.00 1.90 1.77 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 2.28 2.35 0.00 39 D 8.21 4.54 0.00 2.69 2.51 0.00 0.00 0.00 0.00 0.00 0.00 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 T 7.18 4.52 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 41 P 0.00 4.29 0.00 2.18 2.14 0.00 3.59 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 2.11 2.14 0.00 42 A 7.80 3.95 1.29 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 43 I 8.00 3.77 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 1.55 1.09 0.90 0.00 0.00 44 R 8.38 4.17 0.00 2.10 2.14 0.00 3.15 0.00 0.00 3.17 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.89 0.00 45 G 7.88 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 46 N 8.12 4.28 0.00 2.81 2.86 0.00 0.00 6.49 7.68 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 47 V 6.95 3.48 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 0.81 0.00 0.00 1.02 0.00 0.00 48 E 8.37 4.07 0.00 2.06 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 2.57 2.46 0.00 49 K 7.61 3.89 0.00 1.79 2.02 0.00 1.78 0.00 0.00 1.71 0.00 0.00 3.03 0.00 0.00 3.18 0.00 0.00 0.00 0.00 1.49 1.53 7.81 50 V 7.77 3.99 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 0.74 0.00 0.00 0.94 0.00 0.00 51 A 7.90 4.03 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 0.00 0.00 0.00 0.00 0.00 52 H 8.06 4.65 0.00 3.32 3.47 0.00 5.67 0.00 0.00 0.00 0.00 7.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 L 9.04 4.68 0.00 1.45 1.55 0.42 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.93 0.00 0.00 0.00 0.00 0.00 0.00 54 V 7.65 4.85 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 0.82 0.00 0.00 0.86 0.00 0.00 55 R 8.59 4.49 0.00 1.77 1.82 0.00 3.16 0.00 0.00 3.08 7.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 1.52 0.00 56 V 8.19 4.17 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 0.73 0.00 0.00 0.91 0.00 0.00 57 E 7.71 4.83 0.00 2.06 1.85 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 2.06 2.10 0.00 58 V 8.50 4.65 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 0.82 0.00 0.00 0.93 0.00 0.00 59 V 8.27 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 0.79 0.00 0.00 0.95 0.00 0.00 *60 E 8.62 4.16 0.00 1.77 1.75 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 2.13 2.37 0.00 * Residues marked with a * may have inaccurate shift predictions.