NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 F 4.9736 8.3093 122.8320 58.2840 39.8094 173.4251 2 D 4.9578 8.2611 129.3601 50.7503 42.1648 174.6036 3 L 3.8104 8.5680 119.0184 57.6064 42.2522 180.4823 4 N 4.2965 8.2802 117.2588 56.3683 38.6303 177.1036 5 D 4.3726 7.9549 119.8313 57.2011 40.6900 178.4379 6 F 4.9074 7.7113 121.9420 60.4217 39.4488 176.7703 7 L 3.9975 7.7809 119.5179 58.3026 42.0203 178.6364 8 E 4.0998 7.8922 116.9311 59.2966 29.0746 178.9576 9 Q 4.0991 8.0853 120.2704 59.3907 28.8324 179.2974 *23 K 4.3159 7.8314 120.7914 54.6524 34.1289 180.7949 24 V 3.6737 8.0259 118.5953 65.5034 31.9113 183.0720 25 L 4.1574 8.1058 121.9108 57.7010 41.1537 181.4162 26 V 3.8168 7.9952 118.3512 64.5554 31.9489 182.2167 27 R 4.3430 7.6796 116.3189 56.6694 28.6443 180.0620 *29 E 4.2686 8.3147 120.6848 57.3099 31.5330 178.1995 30 A 3.9633 8.2189 119.7032 55.3405 18.5918 179.3141 31 I 3.7957 7.6890 118.2015 64.7834 36.9463 178.8182 32 I 3.7791 7.6412 119.0377 64.2571 37.0923 177.8002 33 N 4.4677 8.1985 116.5525 55.1889 39.2303 176.1310 34 S 4.4785 7.4184 118.3756 56.7571 62.0247 174.0563 *36 T 4.3134 7.9533 118.5383 61.5717 70.3717 176.3201 *38 K 4.2277 8.7706 118.2647 56.3677 33.4128 177.4637 39 E 3.9673 8.0181 117.8666 59.3810 29.2766 179.6255 40 R 3.8193 7.9858 118.0147 59.0010 29.8604 178.8893 41 A 4.3532 7.7376 120.7384 52.9986 20.1035 177.6272 42 K 4.5232 7.8969 117.9887 53.6477 32.6075 174.4715 43 P 4.4124 0.0000 0.0000 64.0085 31.8360 178.5487 44 E 4.0611 8.1409 115.0954 58.5390 29.5474 177.7321 45 I 3.8862 7.5929 111.8834 62.0407 37.9916 176.5170 46 I 3.9846 7.5594 122.7274 60.9798 35.8592 175.0434 47 K 4.7169 8.0052 127.8528 54.6687 35.0017 176.5937 48 G 3.8565 8.9230 105.3721 49.2276 0.0000 175.5016 49 S 4.1162 7.9880 115.4821 60.9913 62.4405 176.3176 50 R 3.9673 7.9206 120.2694 59.0431 29.7877 178.9865 51 K 3.9685 8.3286 118.6224 59.5342 32.0443 179.5873 52 R 3.9271 8.0768 118.3250 59.1202 29.9267 179.1283 53 R 3.8664 8.0136 118.4970 59.5141 30.2630 178.6478 54 I 3.6729 8.1043 119.7417 64.1838 36.8494 178.2301 55 A 3.9472 8.1528 120.6007 55.2913 18.6762 179.2305 56 A 4.1798 8.1018 119.3045 55.2835 18.2434 180.1025 57 G 3.6760 8.2756 103.4698 46.7611 0.0000 175.0142 58 S 4.6763 7.5896 113.7110 56.9664 64.6172 173.8002 59 G 3.5563 7.5082 108.7368 46.7305 0.0000 173.2194 *61 Q 4.1284 7.3050 116.9452 55.2782 30.6756 177.3139 62 V 3.6495 8.2345 118.7050 66.2437 31.4335 178.2337 63 Q 3.9945 8.0740 116.9797 59.2774 28.4115 178.2359 64 D 4.3888 8.0551 121.0660 57.1116 40.7469 178.8138 65 V 3.6477 7.6428 118.4209 65.9354 31.5899 177.6552 66 N 4.4023 8.6244 119.0409 56.9484 38.3234 178.1983 67 R 3.9598 8.0610 121.9373 61.2724 29.4937 180.2387 68 L 4.4235 7.9890 121.4577 58.2630 42.0443 179.1230 69 L 4.1488 8.2746 119.0465 57.5806 41.4395 179.5628 70 K 3.9250 8.3086 119.6067 59.6713 32.0035 178.8194 71 Q 4.0136 8.2066 117.2717 58.9489 28.7319 178.3943 72 F 2.7883 8.2389 120.7952 60.8801 39.6049 176.2522 73 D 4.0094 8.1537 117.6940 57.1710 40.7113 178.7199 74 D 4.5904 7.9450 118.0862 55.6233 40.6700 177.9914 *76 Q 4.0004 7.9951 119.6789 55.0648 30.1874 179.8819 77 R 4.1199 7.6033 121.3179 56.8255 27.4122 177.6314 *80 K 4.2353 7.8357 120.7998 54.0752 34.5765 177.3002 81 K 4.1981 7.5332 121.1939 56.5649 31.9792 176.6485 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 F 8.31 4.97 0.00 3.03 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 2 D 8.26 4.96 0.00 2.91 2.72 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 3 L 8.57 3.81 0.00 1.62 1.57 0.62 0.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.28 0.00 0.00 0.00 0.00 0.00 0.00 4 N 8.28 4.30 0.00 2.87 2.81 0.00 0.00 6.84 7.70 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 5 D 7.95 4.37 0.00 1.97 2.75 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 0.00 0.00 0.00 6 F 7.71 4.91 0.00 3.08 3.28 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 0.00 7 L 7.78 4.00 0.00 1.79 1.90 0.88 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 0.00 0.00 0.00 0.00 0.00 0.00 8 E 7.89 4.10 0.00 2.03 2.01 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 2.34 2.50 0.00 9 Q 8.09 4.10 0.00 2.33 2.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.81 6.51 0.00 0.00 0.00 0.00 0.00 2.54 2.91 0.00 *23 K 7.83 4.32 0.00 1.71 1.84 0.00 1.79 0.00 0.00 1.85 0.00 0.00 2.87 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.34 1.01 7.81 24 V 8.03 3.67 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 0.86 0.00 0.00 0.93 0.00 0.00 25 L 8.11 4.16 0.00 1.66 1.63 0.92 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.91 0.00 0.00 0.00 0.00 0.00 0.00 26 V 8.00 3.82 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 0.67 0.00 0.00 0.93 0.00 0.00 27 R 7.68 4.34 0.00 1.70 1.93 0.00 3.26 0.00 0.00 3.17 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.48 0.00 *29 E 8.31 4.27 0.00 2.18 2.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.24 2.47 0.00 30 A 8.22 3.96 1.38 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 31 I 7.69 3.80 1.90 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 1.53 1.58 0.93 0.00 0.00 32 I 7.64 3.78 1.98 0.00 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 0.49 0.87 0.00 0.00 33 N 8.20 4.47 0.00 2.84 2.87 0.00 0.00 7.02 8.27 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 34 S 7.42 4.48 0.00 3.93 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 *36 T 7.95 4.31 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 1.19 0.00 0.00 *38 K 8.77 4.23 0.00 1.85 1.92 0.00 1.65 0.00 0.00 1.81 0.00 0.00 2.93 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.41 1.46 7.81 39 E 8.02 3.97 0.00 2.15 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 0.00 2.30 2.32 0.00 40 R 7.99 3.82 0.00 1.81 1.87 0.00 3.07 0.00 0.00 3.21 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.73 0.00 41 A 7.74 4.35 1.26 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 0.00 0.00 0.00 42 K 7.90 4.52 0.00 1.74 1.72 0.00 1.66 0.00 0.00 1.64 0.00 0.00 2.88 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.31 1.58 7.81 43 P 0.00 4.41 0.00 2.18 1.83 0.00 3.92 0.00 0.00 3.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 1.75 0.00 44 E 8.14 4.06 0.00 2.09 2.13 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 2.29 2.26 0.00 45 I 7.59 3.89 1.86 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 1.52 0.58 0.95 0.00 0.00 46 I 7.56 3.98 1.96 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 1.27 0.56 0.90 0.00 0.00 47 K 8.01 4.72 0.00 1.76 1.75 0.00 1.72 0.00 0.00 1.83 0.00 0.00 2.89 0.00 0.00 3.29 0.00 0.00 0.00 0.00 1.62 1.35 7.81 48 G 8.92 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 0.00 0.00 0.00 49 S 7.99 4.12 0.00 3.90 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 50 R 7.92 3.97 0.00 1.88 1.95 0.00 3.33 0.00 0.00 3.47 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 1.71 0.00 51 K 8.33 3.97 0.00 1.97 1.86 0.00 1.67 0.00 0.00 1.79 0.00 0.00 2.95 0.00 0.00 3.14 0.00 0.00 0.00 0.00 1.46 1.67 7.81 52 R 8.08 3.93 0.00 2.03 1.98 0.00 3.13 0.00 0.00 3.09 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.80 0.00 53 R 8.01 3.87 0.00 1.99 2.04 0.00 3.09 0.00 0.00 3.16 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.66 0.00 54 I 8.10 3.67 2.04 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 1.44 1.03 0.93 0.00 0.00 55 A 8.15 3.95 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 56 A 8.10 4.18 1.33 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 0.00 0.00 57 G 8.28 3.68 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 S 7.59 4.68 0.00 4.05 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 59 G 7.51 3.56 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 0.00 0.00 0.00 *61 Q 7.31 4.13 0.00 2.25 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.96 6.83 0.00 0.00 0.00 0.00 0.00 2.35 2.36 0.00 62 V 8.23 3.65 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 1.18 0.00 0.00 0.93 0.00 0.00 63 Q 8.07 3.99 0.00 2.33 2.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.33 6.69 0.00 0.00 0.00 0.00 0.00 2.42 2.46 0.00 64 D 8.06 4.39 0.00 2.91 2.77 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 0.00 0.00 0.00 65 V 7.64 3.65 2.25 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 1.17 0.00 0.00 1.00 0.00 0.00 66 N 8.62 4.40 0.00 2.96 2.87 0.00 0.00 7.14 8.51 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 67 R 8.06 3.96 0.00 1.83 1.94 0.00 3.28 0.00 0.00 3.09 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.51 0.00 68 L 7.99 4.42 0.00 1.85 1.96 1.01 0.71 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 69 L 8.27 4.15 0.00 1.90 1.77 0.93 1.18 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 70 K 8.31 3.93 0.00 1.95 2.03 0.00 1.52 0.00 0.00 1.65 0.00 0.00 3.03 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.45 1.53 7.81 71 Q 8.21 4.01 0.00 2.40 2.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.15 6.71 0.00 0.00 0.00 0.00 0.00 2.48 2.65 0.00 72 F 8.24 2.79 0.00 2.51 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 73 D 8.15 4.01 0.00 2.91 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 74 D 7.94 4.59 0.00 2.73 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 *76 Q 8.00 4.00 0.00 2.10 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.00 7.53 0.00 0.00 0.00 0.00 0.00 2.18 1.96 0.00 77 R 7.60 4.12 0.00 1.95 1.83 0.00 3.03 0.00 0.00 3.14 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.54 0.00 *80 K 7.84 4.24 0.00 1.80 1.77 0.00 1.80 0.00 0.00 1.70 0.00 0.00 2.91 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.26 1.04 7.81 81 K 7.53 4.20 0.00 1.71 1.70 0.00 1.65 0.00 0.00 1.71 0.00 0.00 2.93 0.00 0.00 2.82 0.00 0.00 0.00 0.00 1.42 1.51 7.81 * Residues marked with a * may have inaccurate shift predictions.