NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 C 4.5068 8.2033 120.8316 58.8451 32.4909 174.1837 2 L 3.6835 7.9864 128.5915 56.5787 40.9544 172.2514 3 V 4.0331 6.7292 116.6347 64.3547 33.9845 175.9870 4 C 4.4806 7.6667 116.7382 59.0954 30.3020 175.1697 5 S 4.3209 8.0335 113.3096 58.3727 60.3875 169.6245 6 D 4.5057 8.1534 121.0561 53.5048 39.0743 173.4286 7 E 3.4543 7.1161 121.2207 53.8448 30.4153 176.2893 8 A 4.7122 8.2994 128.6992 50.4968 21.6122 175.2866 9 S 4.5748 8.0541 112.6990 56.0160 64.8400 173.3432 10 G 3.4554 8.2775 113.9929 45.3801 0.0000 177.1674 11 C 3.8748 7.8779 116.4887 59.4607 28.0195 172.9216 12 H 4.0861 8.6634 116.7761 60.2890 29.3689 176.7524 13 Y 5.3376 7.2281 113.9909 57.1359 37.2020 175.0304 14 G 3.9727 7.7320 110.3421 46.3858 0.0000 173.4551 15 V 3.6481 7.4667 125.5397 62.3005 32.2731 177.5331 16 L 4.3026 8.1311 133.4868 54.7063 39.3740 176.1899 17 T 4.1102 7.1239 110.1668 61.3021 70.5944 174.8189 18 C 4.1423 8.7008 117.1434 58.6220 30.4138 175.3996 19 G 3.8875 8.4415 112.6148 48.6338 0.0000 175.6692 20 S 4.1413 8.4442 116.5103 61.6531 62.6893 176.4328 21 C 3.2384 7.9208 120.3529 60.8616 27.5810 176.1217 22 K 3.9688 7.7039 121.2691 59.4221 32.0089 178.7304 23 V 3.9068 7.7671 118.5000 65.9015 31.3440 177.6537 24 F 4.4734 8.7714 120.8494 61.4575 39.0747 176.6736 25 F 4.3454 8.1586 120.2018 61.9049 39.0762 176.1794 26 K 3.8692 8.7880 118.8867 60.4890 31.7588 178.5735 27 R 4.0852 9.0366 118.3915 59.2582 29.9189 178.7255 28 A 4.2870 8.5020 122.3110 54.2542 18.5404 179.3642 29 V 3.5027 8.4847 117.0716 66.7188 31.7664 177.8910 30 E 4.0837 8.4057 117.5918 59.3589 29.4379 178.2859 31 G 4.0003 8.6844 104.9624 45.4247 0.0000 174.0533 32 Q 4.2610 7.5890 122.7283 54.4641 27.9182 174.2106 33 H 4.4768 7.9839 120.2591 54.9369 31.6961 169.9318 34 N 3.7034 7.6285 131.5308 53.3014 39.2055 174.0786 35 Y 4.8381 7.0956 123.5099 56.3127 38.1117 176.8245 36 L 4.1752 7.9329 125.2000 56.6500 40.5759 176.2664 37 C 3.8616 7.8449 116.1607 60.5153 32.3077 171.9491 38 A 4.0991 8.8795 120.4726 53.6151 17.9663 179.6456 39 G 3.7300 6.7381 105.8410 48.7740 0.0000 177.7978 40 R 4.2206 6.9317 123.7224 57.4205 30.5171 175.5208 41 N 4.0401 8.2530 120.4924 54.7600 37.2153 173.1508 42 D 4.3241 7.9084 123.2255 53.4811 37.9228 173.9945 43 C 4.1432 7.8853 122.1880 60.2531 32.6395 172.5621 44 I 4.2961 8.2734 127.6757 60.5193 37.6607 176.3491 45 I 4.8274 8.2053 128.7262 60.8873 38.4998 174.6290 46 D 4.3951 7.6816 122.2863 55.4259 43.5845 176.6153 47 K 3.9352 8.3265 114.3187 59.4218 32.0579 175.2494 48 I 4.1760 7.3994 119.7800 60.2393 39.5264 175.1389 49 R 3.8287 8.1514 118.5224 56.9830 26.9463 176.2002 50 R 4.6362 7.4647 112.4616 54.2437 32.6079 177.0592 51 K 4.3295 8.3361 123.6970 55.0293 30.6206 176.5524 52 N 4.4164 8.2653 119.3226 54.9064 39.2399 174.8558 53 C 4.7749 7.6622 111.6084 57.8043 33.9862 171.7638 54 P 4.2986 0.0000 0.0000 65.7727 31.1017 178.8605 55 A 4.2293 8.1624 120.3681 55.3623 18.3670 178.9787 56 C 4.2909 8.2978 116.7877 62.0824 31.5724 175.7411 57 R 4.0805 8.2484 120.9496 59.5147 29.8219 177.7716 58 Y 4.2258 8.4094 119.2820 60.8166 38.6459 177.5755 59 R 4.1051 8.4240 119.2285 59.6359 30.1724 177.8337 60 K 4.2499 8.3280 116.3074 57.9236 32.3123 178.8556 61 C 4.0927 8.0105 118.0245 62.4748 28.0074 175.9091 62 L 3.8068 7.6515 120.2125 57.8805 41.0246 179.5867 63 Q 3.9895 7.5038 116.5667 58.7514 28.7030 178.2829 64 A 4.0966 8.2497 121.5090 54.4410 19.2814 178.4870 65 G 4.3470 8.0498 104.6092 45.3986 0.0000 174.0226 66 M 4.1640 8.1017 118.3313 53.3389 33.3215 174.4696 67 N 4.3356 8.1588 124.2478 52.8985 41.7266 175.6957 68 L 3.0962 7.5686 122.8848 56.2157 45.2710 175.5886 69 E 4.3203 8.2889 122.6340 57.1989 28.2678 177.0607 70 A 4.0316 7.7252 114.7869 53.1468 15.5848 177.2655 71 R 4.0298 8.1521 124.6531 56.4325 30.0187 176.4317 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 C 8.20 4.51 0.00 3.12 3.08 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 0.00 0.00 0.00 0.00 2 L 7.99 3.68 0.00 1.60 1.70 0.87 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 0.00 0.00 0.00 0.00 0.00 0.00 3 V 6.73 4.03 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.92 0.00 0.00 0.91 0.00 0.00 4 C 7.67 4.48 0.00 3.22 3.17 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 5 S 8.03 4.32 0.00 4.06 4.20 0.00 0.00 0.00 0.00 0.00 0.00 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 8.15 4.51 0.00 2.62 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 7 E 7.12 3.45 0.00 1.98 1.79 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 2.26 2.30 0.00 8 A 8.30 4.71 1.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 S 8.05 4.57 0.00 3.73 3.61 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 10 G 8.28 3.46 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 0.00 11 C 7.88 3.87 0.00 2.97 2.83 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 0.00 0.00 0.00 12 H 8.66 4.09 0.00 3.19 3.41 0.00 5.66 0.00 0.00 0.00 0.00 6.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 Y 7.23 5.34 0.00 2.56 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 G 7.73 3.97 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 0.00 0.00 0.00 15 V 7.47 3.65 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 0.77 0.00 0.00 0.93 0.00 0.00 16 L 8.13 4.30 0.00 1.81 1.79 0.88 0.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 0.00 0.00 0.00 0.00 0.00 0.00 17 T 7.12 4.11 4.10 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 1.04 0.00 0.00 18 C 8.70 4.14 0.00 3.10 3.46 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 19 G 8.44 3.89 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 0.00 0.00 0.00 0.00 0.00 0.00 20 S 8.44 4.14 0.00 4.19 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 0.00 21 C 7.92 3.24 0.00 2.81 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 22 K 7.70 3.97 0.00 1.72 1.94 0.00 1.48 0.00 0.00 1.22 0.00 0.00 2.58 0.00 0.00 2.83 0.00 0.00 0.00 0.00 1.26 0.84 7.81 23 V 7.77 3.91 2.21 0.00 0.00 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 0.00 0.00 0.98 0.00 0.00 24 F 8.77 4.47 0.00 3.05 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 0.00 0.00 0.00 25 F 8.16 4.35 0.00 3.26 3.24 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 0.00 26 K 8.79 3.87 0.00 2.21 2.13 0.00 2.11 0.00 0.00 1.65 0.00 0.00 3.07 0.00 0.00 3.25 0.00 0.00 0.00 0.00 1.24 1.32 7.81 27 R 9.04 4.09 0.00 2.02 2.05 0.00 3.28 0.00 0.00 3.24 7.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 1.90 0.00 28 A 8.50 4.29 1.78 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 0.00 0.00 29 V 8.48 3.50 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 0.71 0.00 0.00 -0.04 0.00 0.00 30 E 8.41 4.08 0.00 2.21 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 2.35 2.32 0.00 31 G 8.68 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 0.00 0.00 0.00 32 Q 7.59 4.26 0.00 2.06 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.19 6.87 0.00 0.00 0.00 0.00 0.00 2.31 2.20 0.00 33 H 7.98 4.48 0.00 3.26 3.15 0.00 5.87 0.00 0.00 0.00 0.00 6.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 N 7.63 3.70 0.00 2.58 2.66 0.00 0.00 6.84 7.54 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 35 Y 7.10 4.84 0.00 2.16 2.82 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 36 L 7.93 4.18 0.00 1.72 1.65 0.92 0.88 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 37 C 7.84 3.86 0.00 3.06 2.93 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 38 A 8.88 4.10 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 39 G 6.74 3.73 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 0.00 0.00 0.00 40 R 6.93 4.22 0.00 1.86 1.90 0.00 3.35 0.00 0.00 3.28 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.52 0.00 41 N 8.25 4.04 0.00 2.79 3.12 0.00 0.00 7.36 8.47 0.00 0.00 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 D 7.91 4.32 0.00 3.06 2.83 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 0.00 0.00 0.00 43 C 7.89 4.14 0.00 3.11 2.92 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 44 I 8.27 4.30 1.89 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 1.43 0.98 0.96 0.00 0.00 45 I 8.21 4.83 1.94 0.00 0.00 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 0.53 0.97 0.00 0.00 46 D 7.68 4.40 0.00 2.64 2.47 0.00 0.00 0.00 0.00 0.00 0.00 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 K 8.33 3.94 0.00 1.81 2.16 0.00 1.60 0.00 0.00 1.71 0.00 0.00 2.89 0.00 0.00 3.10 0.00 0.00 0.00 0.00 1.39 1.52 7.81 48 I 7.40 4.18 1.88 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 0.85 0.92 0.00 0.00 49 R 8.15 3.83 0.00 1.93 2.02 0.00 3.07 0.00 0.00 3.28 7.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.71 0.00 50 R 7.46 4.64 0.00 1.87 1.87 0.00 3.20 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 1.64 1.53 0.00 51 K 8.34 4.33 0.00 1.86 1.78 0.00 1.82 0.00 0.00 1.93 0.00 0.00 2.97 0.00 0.00 3.14 0.00 0.00 0.00 0.00 1.52 1.53 7.81 52 N 8.27 4.42 0.00 2.78 2.89 0.00 0.00 7.02 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 53 C 7.66 4.77 0.00 2.96 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 54 P 0.00 4.30 0.00 2.08 2.26 0.00 3.75 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 2.00 1.92 0.00 55 A 8.16 4.23 1.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 C 8.30 4.29 0.00 3.10 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 57 R 8.25 4.08 0.00 2.22 2.56 0.00 3.37 0.00 0.00 3.63 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.85 1.79 0.00 58 Y 8.41 4.23 0.00 2.78 2.82 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 59 R 8.42 4.11 0.00 2.06 2.25 0.00 3.28 0.00 0.00 3.41 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.06 1.82 0.00 60 K 8.33 4.25 0.00 1.89 1.83 0.00 1.74 0.00 0.00 1.68 0.00 0.00 3.05 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.47 1.68 7.81 61 C 8.01 4.09 0.00 2.80 2.42 0.00 0.00 0.00 0.00 0.00 0.00 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 L 7.65 3.81 0.00 1.86 1.72 1.17 0.71 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 63 Q 7.50 3.99 0.00 2.12 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.22 6.96 0.00 0.00 0.00 0.00 0.00 2.41 2.45 0.00 64 A 8.25 4.10 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 65 G 8.05 4.35 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 0.00 66 M 8.10 4.16 0.00 1.48 1.72 0.00 0.00 0.00 0.00 0.00 2.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.31 2.35 0.00 67 N 8.16 4.34 0.00 2.66 2.50 0.00 0.00 6.85 6.66 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 68 L 7.57 3.10 0.00 1.98 1.50 0.77 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 0.00 0.00 0.00 0.00 0.00 0.00 69 E 8.29 4.32 0.00 1.96 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 2.30 2.36 0.00 70 A 7.73 4.03 1.45 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 0.00 0.00 0.00 0.00 0.00 0.00 71 R 8.15 4.03 0.00 1.67 1.86 0.00 3.34 0.00 0.00 3.21 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.55 0.00