NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.6046 8.1476 120.6108 55.6323 34.0850 173.6310 2 Q 4.7241 8.4061 119.4609 52.6415 32.2326 172.3647 3 I 4.6258 9.4069 114.2630 59.0802 42.2433 175.8175 4 F 5.0697 8.4361 121.0744 57.4491 40.9763 174.9620 5 V 4.6394 8.8020 120.0155 61.4531 35.0647 174.0388 6 K 4.4909 8.7861 127.8848 56.7491 33.2397 176.0993 7 T 4.2028 8.7445 118.1999 61.2556 70.6454 175.4613 8 L 3.4502 8.9871 125.9570 55.5004 43.3793 176.9316 9 T 4.4871 8.5102 106.1309 61.6391 69.9683 171.3535 10 G 3.9068 9.9000 113.8936 47.9582 0.0000 174.1214 11 K 3.6522 9.0064 112.8179 57.2918 30.1305 172.3540 12 T 3.4521 7.7613 121.0433 62.9531 69.1882 171.9727 13 I 4.3151 8.1828 126.1648 60.6040 39.6592 174.3533 14 T 5.0100 8.4371 124.4406 61.9110 71.0702 174.0955 15 L 4.3737 8.5609 126.8229 53.8558 45.0930 174.9571 16 E 4.7528 9.1303 127.5867 54.5065 28.2698 175.9270 17 V 4.6608 7.9207 122.0104 59.4782 34.7441 175.2673 18 E 4.6146 8.6060 120.4111 54.3078 31.6451 174.0394 19 P 4.8300 0.0000 0.0000 62.7174 31.2635 176.9595 20 S 4.6268 7.6604 108.9085 59.4344 66.4449 174.1277 21 D 4.7332 8.1795 121.9314 54.8185 42.3028 174.9043 22 T 5.2752 8.7121 109.8331 59.2706 70.9705 176.0396 23 I 3.7626 8.2662 124.5127 63.9633 37.2452 178.1817 24 E 3.9128 8.1477 121.0748 59.4645 29.4320 178.6045 25 N 4.4873 8.0652 115.9030 55.2210 37.6815 177.3510 26 V 3.6223 7.9435 121.4499 65.6367 31.6394 177.7740 27 K 3.8828 8.5723 118.8767 60.3485 32.1657 178.2408 28 A 3.9383 7.8710 121.3363 54.8711 18.3174 179.0975 29 K 3.7547 8.4250 117.4221 59.9237 32.1535 179.0417 30 I 3.7281 7.9288 119.7462 64.4958 36.9207 178.4139 31 Q 4.1761 8.2142 119.9558 58.7918 28.1515 178.5818 32 D 4.3998 8.6464 121.4007 57.0733 40.7907 178.6381 33 K 4.1929 7.7615 116.6040 58.8586 32.8883 177.9034 34 E 4.4248 8.3070 118.6603 55.1757 29.8204 175.9719 35 G 4.0091 7.8119 106.6878 46.4003 0.0000 173.5984 36 I 4.6212 8.0199 117.7666 57.9488 41.4199 172.8052 37 P 4.6813 0.0000 0.0000 60.9898 32.2055 175.3525 38 P 4.4160 0.0000 0.0000 65.0013 31.2550 177.8944 39 D 4.3168 8.1066 116.9968 54.9620 39.5003 176.6489 40 Q 4.3720 7.4574 116.8419 56.4919 30.9913 175.5425 41 Q 3.9133 8.4125 120.2205 55.9558 28.9555 174.8112 42 R 4.4440 8.3191 126.1892 54.1964 30.8841 174.1659 43 L 4.3195 8.3571 125.4998 54.4449 42.2906 176.6236 44 I 4.8950 7.6165 121.3417 59.4770 41.2217 174.9104 45 F 4.4622 8.6886 121.5131 56.2991 42.6088 175.3411 46 A 3.9428 9.9987 125.8484 53.1837 16.1284 176.4981 47 G 3.8543 8.5040 103.3591 48.0173 0.0000 174.2361 48 K 4.5187 8.1551 119.7688 53.8236 35.0217 175.1735 49 Q 4.4152 8.6487 126.8733 55.9333 29.7591 174.9614 50 L 4.8485 8.3020 123.3760 53.5503 43.9835 175.9588 51 E 4.4515 8.7056 119.1464 55.5630 30.0325 175.3099 52 D 4.8053 8.1182 120.8671 56.2119 39.6586 174.5090 53 G 4.3683 7.5725 108.8431 44.1210 0.0000 172.5874 54 R 4.4576 7.1227 119.3294 55.2618 35.0014 174.9399 55 T 4.5536 7.9061 118.0708 62.1882 69.9371 176.1398 56 L 3.8592 8.6313 125.3920 57.8724 41.8104 179.8844 57 S 4.2268 7.8661 113.1896 60.6031 63.1243 174.6366 58 D 4.5686 7.9432 119.4385 56.5364 41.3349 177.0532 59 Y 4.0288 7.9811 115.2700 58.4678 38.1474 174.2049 60 N 3.9845 8.4520 114.4507 54.2935 37.1315 172.6931 61 I 4.7263 7.7026 114.8819 59.6297 40.5830 174.9247 62 Q 4.3119 8.3636 120.4995 55.6656 31.9137 172.2041 63 K 3.9861 8.3038 126.2155 56.7536 31.9837 176.8354 64 E 3.9548 8.2856 120.9760 59.1590 29.3214 178.2059 65 S 3.6322 8.1556 110.1196 60.4910 63.8050 174.7914 66 T 4.1086 8.5608 111.5046 62.9722 65.8123 173.8745 67 L 3.5123 7.2881 127.7228 56.4956 41.2335 176.7094 68 H 4.1445 7.2938 115.5151 55.4170 29.4540 173.8475 69 L 4.9381 8.4044 118.4926 53.0430 44.6575 176.7626 70 V 4.4809 8.3796 116.0039 59.3557 34.6238 174.6680 71 L 4.8526 9.0072 122.6520 53.6220 43.7636 174.5016 72 R 4.8448 9.6072 116.6756 55.6856 31.3528 174.9432 73 L 3.9103 8.3516 127.2930 56.2559 40.5508 175.7236 74 R 4.1087 7.6664 112.6166 56.7488 30.3569 175.8349 75 G 3.6438 8.2956 109.0016 46.4032 0.0000 173.6485 76 G 3.9905 8.2351 112.8145 45.6914 0.0000 171.0865 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 8.15 4.60 0.00 2.21 1.99 0.00 0.00 0.00 0.00 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.54 2.60 0.00 2 Q 8.41 4.72 0.00 2.02 1.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.38 6.57 0.00 0.00 0.00 0.00 0.00 2.12 2.26 0.00 3 I 9.41 4.63 1.90 0.00 0.00 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 0.84 0.95 0.00 0.00 4 F 8.44 5.07 0.00 3.03 2.91 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 0.00 0.00 0.00 0.00 5 V 8.80 4.64 2.10 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 0.89 0.00 0.00 0.90 0.00 0.00 6 K 8.79 4.49 0.00 1.77 1.71 0.00 1.72 0.00 0.00 1.69 0.00 0.00 2.69 0.00 0.00 2.82 0.00 0.00 0.00 0.00 1.46 1.40 7.81 7 T 8.74 4.20 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 1.25 0.00 0.00 8 L 8.99 3.45 0.00 1.85 0.75 0.95 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 0.00 0.00 0.00 0.00 0.00 0.00 9 T 8.51 4.49 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 10 G 9.90 3.91 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 K 9.01 3.65 0.00 1.85 1.83 0.00 1.86 0.00 0.00 1.71 0.00 0.00 3.01 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.36 1.44 7.81 12 T 7.76 3.45 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 1.27 0.00 0.00 13 I 8.18 4.32 1.90 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 1.25 2.12 1.00 0.00 0.00 14 T 8.44 5.01 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 1.10 0.00 0.00 15 L 8.56 4.37 0.00 1.65 1.60 0.95 0.82 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 16 E 9.13 4.75 0.00 1.89 1.89 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 2.28 2.13 0.00 17 V 7.92 4.66 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 0.97 0.00 0.00 1.03 0.00 0.00 18 E 8.61 4.61 0.00 2.12 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 0.00 2.36 2.21 0.00 19 P 0.00 4.83 0.00 2.19 2.17 0.00 3.74 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 1.97 1.95 0.00 20 S 7.66 4.63 0.00 3.81 3.91 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 0.00 0.00 0.00 0.00 21 D 8.18 4.73 0.00 2.64 2.68 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 22 T 8.71 5.28 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 1.13 0.00 0.00 23 I 8.27 3.76 1.92 0.00 0.00 0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 0.74 1.15 0.00 0.00 24 E 8.15 3.91 0.00 2.01 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 2.31 2.47 0.00 25 N 8.07 4.49 0.00 2.95 3.05 0.00 0.00 5.83 8.14 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 26 V 7.94 3.62 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 1.19 0.00 0.00 1.06 0.00 0.00 27 K 8.57 3.88 0.00 2.00 2.25 0.00 1.43 0.00 0.00 1.67 0.00 0.00 2.96 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.69 1.70 7.81 28 A 7.87 3.94 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 29 K 8.42 3.75 0.00 2.00 1.97 0.00 1.65 0.00 0.00 1.79 0.00 0.00 2.97 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.46 1.52 7.81 30 I 7.93 3.73 1.94 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 1.58 0.61 0.94 0.00 0.00 31 Q 8.21 4.18 0.00 2.36 2.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 6.84 0.00 0.00 0.00 0.00 0.00 2.55 2.42 0.00 32 D 8.65 4.40 0.00 2.71 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 33 K 7.76 4.19 0.00 1.94 1.94 0.00 1.60 0.00 0.00 1.71 0.00 0.00 3.02 0.00 0.00 3.14 0.00 0.00 0.00 0.00 1.62 1.48 7.81 34 E 8.31 4.42 0.00 2.11 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 2.31 2.46 0.00 35 G 7.81 4.01 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 0.00 0.00 0.00 36 I 8.02 4.62 1.98 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 1.36 0.99 0.95 0.00 0.00 37 P 0.00 4.68 0.00 2.38 2.17 0.00 3.75 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 2.06 1.95 0.00 38 P 0.00 4.42 0.00 2.25 2.50 0.00 3.87 0.00 0.00 3.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.08 1.92 0.00 39 D 8.11 4.32 0.00 2.79 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 40 Q 7.46 4.37 0.00 1.85 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.30 6.93 0.00 0.00 0.00 0.00 0.00 2.28 2.25 0.00 41 Q 8.41 3.91 0.00 2.21 2.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.88 6.74 0.00 0.00 0.00 0.00 0.00 2.36 2.34 0.00 42 R 8.32 4.44 0.00 1.92 1.90 0.00 3.33 0.00 0.00 3.34 7.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 1.61 0.00 43 L 8.36 4.32 0.00 1.65 1.73 1.02 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 0.00 0.00 0.00 0.00 0.00 0.00 44 I 7.62 4.89 1.76 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 1.23 0.91 1.05 0.00 0.00 45 F 8.69 4.46 0.00 2.85 2.86 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 46 A 10.00 3.94 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 47 G 8.50 3.85 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 48 K 8.16 4.52 0.00 1.69 1.75 0.00 1.20 0.00 0.00 1.11 0.00 0.00 2.13 0.00 0.00 2.70 0.00 0.00 0.00 0.00 1.23 1.23 7.81 49 Q 8.65 4.42 0.00 2.07 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.45 6.63 0.00 0.00 0.00 0.00 0.00 2.38 2.41 0.00 50 L 8.30 4.85 0.00 1.85 1.90 0.95 1.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 0.00 0.00 0.00 0.00 0.00 0.00 51 E 8.71 4.45 0.00 2.07 1.97 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 2.27 2.30 0.00 52 D 8.12 4.81 0.00 3.01 2.76 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 53 G 7.57 4.37 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 0.00 54 R 7.12 4.46 0.00 1.51 0.71 0.00 2.94 0.00 0.00 3.22 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.66 0.00 55 T 7.91 4.55 4.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.15 0.00 0.00 56 L 8.63 3.86 0.00 1.65 1.58 0.98 0.76 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 57 S 7.87 4.23 0.00 3.82 3.90 0.00 0.00 0.00 0.00 0.00 0.00 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 D 7.94 4.57 0.00 2.62 2.81 0.00 0.00 0.00 0.00 0.00 0.00 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 Y 7.98 4.03 0.00 2.57 2.38 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 60 N 8.45 3.98 0.00 2.93 2.80 0.00 0.00 6.98 7.49 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 61 I 7.70 4.73 2.05 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 1.55 1.27 1.21 0.00 0.00 62 Q 8.36 4.31 0.00 2.03 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.31 6.22 0.00 0.00 0.00 0.00 0.00 2.29 2.30 0.00 63 K 8.30 3.99 0.00 1.96 1.84 0.00 1.84 0.00 0.00 1.83 0.00 0.00 2.95 0.00 0.00 3.10 0.00 0.00 0.00 0.00 1.61 1.42 7.81 64 E 8.29 3.95 0.00 2.20 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.37 2.46 0.00 65 S 8.16 3.63 0.00 3.96 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 66 T 8.56 4.11 4.44 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 1.29 0.00 0.00 67 L 7.29 3.51 0.00 0.50 1.12 0.65 0.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.82 0.00 0.00 0.00 0.00 0.00 0.00 68 H 7.29 4.14 0.00 3.49 3.36 0.00 5.50 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 69 L 8.40 4.94 0.00 1.61 1.56 0.96 0.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.16 0.00 0.00 0.00 0.00 0.00 0.00 70 V 8.38 4.48 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 0.74 0.00 0.00 0.94 0.00 0.00 71 L 9.01 4.85 0.00 1.66 1.60 0.92 0.65 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 72 R 9.61 4.84 0.00 1.92 2.05 0.00 3.35 0.00 0.00 3.22 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 1.38 0.00 73 L 8.35 3.91 0.00 1.77 1.79 0.92 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.59 0.00 0.00 0.00 0.00 0.00 0.00 74 R 7.67 4.11 0.00 1.92 1.93 0.00 3.03 0.00 0.00 3.42 7.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 1.62 0.00 75 G 8.30 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 76 G 8.24 3.99 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 0.00 0.00 0.00 0.00 0.00 0.00