NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 5 R 4.2955 8.1133 119.7061 55.5683 32.2761 175.7068 6 P 4.1969 0.0000 0.0000 60.3459 31.9822 174.3697 7 L 5.4835 8.5339 135.0000 56.4345 41.3189 175.4414 8 V 3.6321 7.1217 118.0338 64.5728 31.4605 177.3432 9 K 4.0684 8.0733 120.4238 58.5985 32.1156 175.9727 10 P 4.4626 0.0000 0.0000 63.9924 32.0778 176.6891 11 K 4.4509 7.4003 119.5603 55.4803 33.7421 175.7542 12 I 3.7552 8.4768 120.6150 63.0305 38.9579 177.0445 13 V 4.4309 7.2875 125.6065 62.4093 34.1325 175.8356 14 K 4.3126 8.7262 126.8866 56.2426 29.7092 174.6159 15 K 4.6155 7.6035 121.7116 53.9672 35.6036 175.7601 16 R 3.7984 8.7349 125.1746 59.5237 30.5975 176.8441 17 T 3.4256 7.8001 108.0943 62.3902 65.2521 171.2956 18 K 3.9934 7.5494 123.2509 55.8711 33.7566 178.6545 19 K 4.2337 8.2007 124.8124 56.5379 32.7147 175.8364 *21 I 4.1795 8.0020 118.3463 61.1385 38.4451 175.8563 22 R 4.4216 8.6063 125.0782 55.9975 31.1821 175.5829 23 H 4.3842 8.8103 120.9386 56.2269 29.3882 174.7363 24 Q 3.4752 8.8276 117.8689 57.1411 27.4466 175.0801 25 S 3.9171 7.7366 114.8476 62.3913 63.0721 174.6935 26 D 4.6392 7.6562 120.5654 53.1291 38.6511 174.4564 27 R 4.4698 6.7493 117.7823 55.3945 33.7584 173.3846 28 Y 4.9570 7.0571 114.1578 54.5740 41.0919 177.4600 29 V 3.6444 8.6143 121.9932 64.6503 31.7227 177.5714 30 K 4.0819 8.2846 118.6878 59.4108 32.5593 177.6777 31 I 3.5091 7.0069 119.2966 61.1953 37.2785 175.6325 32 K 4.4400 7.9679 123.3817 54.3574 34.7073 177.8044 33 R 4.1033 7.9172 120.6391 56.2640 27.0063 176.1780 *35 W 4.6284 7.9161 119.4575 55.5002 30.2925 176.5170 36 R 3.2586 6.4898 116.4677 55.1654 26.8723 174.5400 37 K 3.9027 8.7017 124.2063 56.2522 32.6160 174.6783 38 P 4.3067 0.0000 0.0000 63.3404 31.3947 175.6960 39 R 4.5264 8.6536 120.9111 54.5058 32.6201 175.1549 40 G 4.2743 8.0966 112.9333 45.2783 0.0000 172.6048 41 I 3.8476 8.6202 124.9621 64.3244 37.4193 177.4089 42 D 4.2623 8.3438 118.0390 56.9745 39.5527 177.6410 43 N 3.9589 7.8902 114.0113 53.4153 35.1695 174.7538 44 R 3.9884 8.0582 122.7562 59.1632 30.8691 178.9489 45 V 3.9937 7.6967 109.4106 63.8908 31.9183 177.4686 46 R 3.9962 7.9459 118.5768 59.2004 30.1018 176.9711 47 R 4.0628 8.2047 116.8018 56.2035 30.5748 176.0687 48 R 4.2344 8.1024 122.1823 55.0361 31.4586 175.8338 *50 K 4.0785 8.2601 119.5128 56.2262 34.5544 170.2964 51 G 3.9274 8.6096 115.3381 44.5721 0.0000 176.3768 52 Q 4.5626 9.1024 133.1889 55.1251 30.0513 175.0368 53 I 4.3260 7.9163 131.0151 60.0340 43.9772 175.6827 54 L 3.6431 9.7317 125.0758 56.3919 38.2259 173.2017 55 M 5.5264 7.7287 115.1649 54.9440 35.9368 172.9236 56 P 4.8004 0.0000 0.0000 62.9063 32.0593 175.4310 57 N 3.8571 7.6228 116.4569 51.8169 40.1306 173.7094 58 I 3.6634 8.1307 119.2845 59.2417 38.7025 176.3772 59 G 4.8498 7.9548 124.4968 47.0502 0.0000 172.7354 60 Y 4.5175 6.5884 125.0183 54.7044 37.1230 174.3106 61 G 4.3772 7.9249 114.8705 43.6136 0.0000 170.4244 62 S 4.3787 8.2213 114.9188 57.3274 64.4080 173.2228 63 N 4.7228 8.3837 119.7172 52.7589 39.4402 174.7502 64 K 4.2388 7.9671 123.2251 57.9927 33.1177 177.5000 65 K 4.1226 9.2080 119.6198 57.2703 31.2168 176.6192 66 T 4.7284 7.5751 113.2503 63.7308 70.1200 173.9508 67 K 4.8871 8.2121 125.8014 56.4297 32.0301 177.0785 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 5 R 8.11 4.30 0.00 1.89 2.04 0.00 3.09 0.00 0.00 3.33 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.66 0.00 6 P 0.00 4.20 0.00 2.12 2.00 0.00 3.79 0.00 0.00 3.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 2.13 0.00 7 L 8.53 5.48 0.00 1.82 1.75 0.96 1.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.01 0.00 0.00 0.00 0.00 0.00 0.00 8 V 7.12 3.63 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 0.77 0.00 0.00 0.93 0.00 0.00 9 K 8.07 4.07 0.00 1.72 1.88 0.00 1.66 0.00 0.00 1.70 0.00 0.00 3.06 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.42 1.53 7.81 10 P 0.00 4.46 0.00 2.15 2.09 0.00 3.85 0.00 0.00 3.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 2.07 0.00 11 K 7.40 4.45 0.00 1.87 1.89 0.00 1.71 0.00 0.00 1.80 0.00 0.00 2.92 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.37 1.66 7.81 12 I 8.48 3.76 1.88 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 1.42 1.09 0.91 0.00 0.00 13 V 7.29 4.43 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 0.65 0.00 0.00 1.04 0.00 0.00 14 K 8.73 4.31 0.00 1.71 1.74 0.00 1.77 0.00 0.00 1.63 0.00 0.00 2.85 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.42 1.37 7.81 15 K 7.60 4.62 0.00 1.91 1.56 0.00 1.90 0.00 0.00 1.66 0.00 0.00 2.96 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.33 1.38 7.81 16 R 8.73 3.80 0.00 1.77 1.91 0.00 3.45 0.00 0.00 3.11 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.61 0.00 17 T 7.80 3.43 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 1.25 0.00 0.00 18 K 7.55 3.99 0.00 1.58 1.51 0.00 1.66 0.00 0.00 1.72 0.00 0.00 3.13 0.00 0.00 2.86 0.00 0.00 0.00 0.00 1.34 1.45 7.81 19 K 8.20 4.23 0.00 1.90 1.79 0.00 1.55 0.00 0.00 1.70 0.00 0.00 3.05 0.00 0.00 2.78 0.00 0.00 0.00 0.00 1.41 1.52 7.81 *21 I 8.00 4.18 1.88 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 1.24 0.45 0.96 0.00 0.00 22 R 8.61 4.42 0.00 1.81 1.83 0.00 3.08 0.00 0.00 3.04 7.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.44 0.00 23 H 8.81 4.38 0.00 3.33 3.30 0.00 5.73 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 24 Q 8.83 3.48 0.00 2.31 2.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.27 7.10 0.00 0.00 0.00 0.00 0.00 2.35 2.31 0.00 25 S 7.74 3.92 0.00 3.81 3.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 D 7.66 4.64 0.00 2.69 2.61 0.00 0.00 0.00 0.00 0.00 0.00 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 R 6.75 4.47 0.00 1.71 1.73 0.00 3.58 0.00 0.00 4.01 7.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.68 0.00 28 Y 7.06 4.96 0.00 3.15 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 29 V 8.61 3.64 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 0.82 0.00 0.00 0.93 0.00 0.00 30 K 8.28 4.08 0.00 1.94 2.11 0.00 2.06 0.00 0.00 1.77 0.00 0.00 3.13 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.66 2.22 7.81 31 I 7.01 3.51 1.50 0.00 0.00 0.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.30 -0.06 0.65 0.00 0.00 32 K 7.97 4.44 0.00 1.59 1.65 0.00 1.77 0.00 0.00 1.55 0.00 0.00 2.98 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.28 1.39 7.81 33 R 7.92 4.10 0.00 1.83 1.83 0.00 3.24 0.00 0.00 3.42 7.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 1.63 0.00 *35 W 7.92 4.63 0.00 3.61 3.49 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 36 R 6.49 3.26 0.00 1.91 1.74 0.00 2.90 0.00 0.00 3.01 7.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.37 1.54 0.00 37 K 8.70 3.90 0.00 1.86 1.89 0.00 1.76 0.00 0.00 1.82 0.00 0.00 3.20 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.49 1.57 7.81 38 P 0.00 4.31 0.00 2.37 2.06 0.00 3.83 0.00 0.00 3.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 2.04 0.00 39 R 8.65 4.53 0.00 1.79 1.87 0.00 3.32 0.00 0.00 3.25 7.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.81 0.00 40 G 8.10 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 0.00 0.00 0.00 0.00 41 I 8.62 3.85 1.87 0.00 0.00 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 0.85 0.91 0.00 0.00 42 D 8.34 4.26 0.00 2.78 2.80 0.00 0.00 0.00 0.00 0.00 0.00 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 N 7.89 3.96 0.00 3.03 3.09 0.00 0.00 6.98 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 44 R 8.06 3.99 0.00 1.79 2.00 0.00 3.38 0.00 0.00 3.23 7.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.61 0.00 45 V 7.70 3.99 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 0.89 0.00 0.00 0.83 0.00 0.00 46 R 7.95 4.00 0.00 1.91 2.08 0.00 3.41 0.00 0.00 3.16 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.58 0.00 47 R 8.20 4.06 0.00 1.76 1.94 0.00 3.31 0.00 0.00 3.23 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.61 0.00 48 R 8.10 4.23 0.00 1.85 1.86 0.00 3.49 0.00 0.00 3.18 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.57 0.00 *50 K 8.26 4.08 0.00 1.72 1.75 0.00 1.65 0.00 0.00 1.70 0.00 0.00 3.09 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.32 1.50 7.81 51 G 8.61 3.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 9.10 4.56 0.00 2.29 2.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.91 6.44 0.00 0.00 0.00 0.00 0.00 2.34 2.42 0.00 53 I 7.92 4.33 1.87 0.00 0.00 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 0.58 0.97 0.00 0.00 54 L 9.73 3.64 0.00 1.73 1.57 0.79 0.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.14 0.00 0.00 0.00 0.00 0.00 0.00 55 M 7.73 5.53 0.00 2.08 2.03 0.00 0.00 0.00 0.00 0.00 2.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.61 2.53 0.00 56 P 0.00 4.80 0.00 2.02 2.10 0.00 3.76 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 2.02 2.15 0.00 57 N 7.62 3.86 0.00 2.71 2.76 0.00 0.00 7.10 7.94 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 58 I 8.13 3.66 1.74 0.00 0.00 0.80 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 0.62 0.77 0.00 0.00 59 G 7.95 4.85 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 0.00 0.00 0.00 60 Y 6.59 4.52 0.00 3.16 3.13 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 61 G 7.92 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 0.00 0.00 0.00 0.00 62 S 8.22 4.38 0.00 4.01 4.00 0.00 0.00 0.00 0.00 0.00 0.00 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 N 8.38 4.72 0.00 2.74 2.71 0.00 0.00 6.64 5.98 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 64 K 7.97 4.24 0.00 1.91 1.79 0.00 1.60 0.00 0.00 1.62 0.00 0.00 3.01 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.42 1.41 7.81 65 K 9.21 4.12 0.00 1.90 2.02 0.00 1.62 0.00 0.00 1.70 0.00 0.00 3.05 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.28 1.50 7.81 66 T 7.58 4.73 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 67 K 8.21 4.89 0.00 1.72 1.70 0.00 1.81 0.00 0.00 2.37 0.00 0.00 2.80 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.42 1.48 7.81 * Residues marked with a * may have inaccurate shift predictions.