NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 V 4.1113 8.0393 120.3215 61.1542 32.7579 174.7789 2 D 4.4451 8.3949 119.9993 53.3830 39.9115 174.3609 3 M 4.6943 8.5681 118.3155 55.4160 33.6169 178.3412 4 S 4.4354 8.6571 116.3296 60.1012 63.3076 174.7303 5 N 4.6774 8.3018 115.7231 53.7768 38.9810 174.9820 6 V 4.5900 7.7309 118.3493 61.4402 32.1965 176.2738 7 V 4.3801 8.7486 121.0968 61.9813 34.0114 175.9351 8 K 4.4212 7.6372 121.5956 54.8222 35.7001 174.9694 9 T 5.2481 8.0276 122.6132 60.9207 72.0902 172.2601 10 Y 4.8293 8.0609 123.7338 56.6215 40.7359 174.2921 11 D 4.9609 8.6204 122.9475 53.4769 42.6826 175.5819 12 L 4.8690 8.5175 123.8457 53.5951 43.0417 178.3306 13 Q 3.9966 8.7508 121.5748 58.7600 28.8308 177.6661 14 D 4.3267 7.9456 116.2289 55.5641 41.4248 176.7930 15 G 3.9327 8.1583 106.6350 45.0746 0.0000 173.4662 16 S 4.6181 7.2580 113.2340 57.5856 65.1958 172.8285 17 K 5.0085 8.7754 121.3474 55.3164 35.7427 175.0027 18 V 4.4764 8.4848 127.5211 60.5196 33.6910 174.6605 19 H 4.5865 8.4773 123.7134 53.2996 29.6922 174.0932 20 V 3.9737 8.4012 125.3581 61.7947 32.5231 175.9227 21 F 5.0104 8.8889 127.7020 56.3875 40.4395 176.9864 22 K 4.0050 8.8644 119.2854 59.7476 31.6641 178.8701 23 D 4.3366 8.3356 118.3365 55.6012 41.3390 176.7328 24 G 4.0974 8.3187 106.4461 45.1208 0.0000 173.9110 25 K 5.2650 7.8188 118.6519 55.5076 33.2692 175.1947 26 M 4.8356 8.7088 121.0983 53.4610 34.7771 175.3915 27 G 4.0940 8.6232 111.9817 43.9420 0.0000 172.4982 28 M 4.5699 8.6237 127.2304 55.2372 33.0835 174.7247 29 E 4.8024 8.5150 125.5488 55.2447 34.3753 173.2882 30 N 5.1409 8.4865 119.7287 51.0453 39.2564 176.5750 31 K 3.8915 8.3906 117.9556 59.2101 32.6366 177.9982 32 F 4.4520 7.8891 117.2127 58.4263 39.2733 176.1231 33 G 4.4141 8.5884 108.7226 45.6556 0.0000 172.7613 34 K 4.3896 8.6890 121.1317 53.8548 33.3936 175.3974 35 S 4.1274 8.7953 120.6290 59.0721 62.3704 172.9396 36 M 4.6717 8.5452 127.3646 53.5303 33.9692 174.1022 37 N 4.8342 8.6882 123.9884 52.0073 38.9785 174.2478 38 M 4.6888 8.2482 119.8424 53.3543 35.2123 173.1030 39 P 4.6245 0.0000 0.0000 61.5099 32.7692 175.1774 40 E 4.3639 8.3459 120.0502 57.6222 29.9810 176.5853 41 G 4.0480 9.1002 113.3921 44.8350 0.0000 173.7056 42 K 4.2179 7.8506 120.2829 55.9231 33.5481 176.1454 43 V 4.2001 8.4025 125.4817 62.4237 32.3338 175.3044 44 M 4.3750 9.0107 130.0147 54.0137 32.9004 174.8227 45 E 4.8624 8.4803 126.2783 54.8437 31.5518 176.0142 46 T 4.4349 8.6607 118.3652 61.0473 70.5381 175.5640 47 R 4.0573 8.5163 119.9186 58.2422 29.9957 177.8816 48 D 4.4171 7.8681 117.2294 55.1129 41.1824 177.4697 49 G 3.8417 8.2728 107.0947 45.3345 0.0000 172.8834 50 T 4.2573 7.6403 116.7533 62.1017 69.8844 174.0739 51 K 4.7030 8.5771 126.9852 55.5981 33.0876 176.4624 52 I 4.3621 8.8481 127.3658 59.4036 39.7122 175.0104 53 I 4.5239 8.2710 128.7441 60.2962 38.3277 175.2876 54 M 4.0697 8.9278 127.4924 56.3639 33.1215 175.4205 55 K 4.9058 8.5051 125.6180 54.1377 35.5602 177.6389 56 G 3.8300 9.5984 110.2385 47.5704 0.0000 173.9991 57 N 4.7826 7.9779 115.8721 52.9008 38.2077 174.8899 58 E 4.6984 8.7929 118.2240 55.6002 31.8135 177.1585 59 I 3.7071 8.1522 111.3174 64.3635 37.9979 176.6607 60 F 4.6908 8.0700 121.0514 57.3219 40.1721 175.4531 61 R 4.3831 7.7975 119.4034 56.5490 28.3769 175.0427 62 L 4.2925 7.5474 130.8465 54.5123 45.9278 175.8215 63 D 4.1980 6.6075 116.5414 57.3121 41.0763 177.9856 64 E 3.9766 7.8915 118.3868 59.2705 29.2587 178.8549 65 A 4.1253 7.7995 120.0839 54.3904 18.3770 179.0221 66 L 4.1284 7.5093 115.8083 56.4491 41.9242 178.5986 67 R 4.2514 7.3355 116.0224 58.6042 30.7659 176.5158 68 K 4.0377 7.8416 121.4468 56.6447 35.6789 174.7801 69 G 3.1408 8.1288 97.5609 44.4986 0.0000 170.5583 70 H 4.7359 9.1266 122.5346 56.6580 38.5500 174.7424 71 S 4.1188 7.5737 118.6719 55.6909 63.9827 173.4760 72 E 3.6495 7.9767 127.9144 57.1783 26.1639 174.4910 73 G 3.8767 8.3869 106.6874 44.7084 0.0000 171.5529 74 G 3.9881 8.0973 114.0424 45.5445 0.0000 173.6987 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 V 8.04 4.11 2.28 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 1.29 0.00 0.00 0.93 0.00 0.00 2 D 8.39 4.45 0.00 2.87 2.70 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 0.00 0.00 0.00 0.00 3 M 8.57 4.69 0.00 1.97 2.07 0.00 0.00 0.00 0.00 0.00 1.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.44 2.39 0.00 4 S 8.66 4.44 0.00 3.80 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 5 N 8.30 4.68 0.00 2.60 2.68 0.00 0.00 6.68 7.57 0.00 0.00 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 V 7.73 4.59 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 0.73 0.00 0.00 0.72 0.00 0.00 7 V 8.75 4.38 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 0.68 0.00 0.00 0.92 0.00 0.00 8 K 7.64 4.42 0.00 1.69 1.32 0.00 1.38 0.00 0.00 1.73 0.00 0.00 3.04 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.16 0.69 7.81 9 T 8.03 5.25 4.11 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 0.00 0.00 0.00 1.19 0.00 0.00 10 Y 8.06 4.83 0.00 2.87 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 11 D 8.62 4.96 0.00 2.60 2.58 0.00 0.00 0.00 0.00 0.00 0.00 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 L 8.52 4.87 0.00 1.68 1.55 0.96 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 0.00 0.00 0.00 0.00 0.00 0.00 13 Q 8.75 4.00 0.00 2.03 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.26 7.23 0.00 0.00 0.00 0.00 0.00 2.38 2.57 0.00 14 D 7.95 4.33 0.00 2.61 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 15 G 8.16 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 16 S 7.26 4.62 0.00 3.83 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 17 K 8.78 5.01 0.00 1.74 1.50 0.00 1.53 0.00 0.00 1.72 0.00 0.00 2.82 0.00 0.00 2.85 0.00 0.00 0.00 0.00 1.27 1.33 7.81 18 V 8.48 4.48 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 0.91 0.00 0.00 0.89 0.00 0.00 19 H 8.48 4.59 0.00 2.53 2.97 0.00 5.61 0.00 0.00 0.00 0.00 6.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 V 8.40 3.97 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 1.08 0.00 0.00 0.88 0.00 0.00 21 F 8.89 5.01 0.00 2.99 3.09 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 0.00 0.00 0.00 22 K 8.86 4.00 0.00 1.69 1.91 0.00 1.73 0.00 0.00 1.65 0.00 0.00 2.90 0.00 0.00 3.19 0.00 0.00 0.00 0.00 1.51 1.73 7.81 23 D 8.34 4.34 0.00 2.65 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 24 G 8.32 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 0.00 0.00 0.00 0.00 25 K 7.82 5.27 0.00 1.94 1.84 0.00 1.95 0.00 0.00 2.04 0.00 0.00 3.01 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.68 1.42 7.81 26 M 8.71 4.84 0.00 1.80 1.94 0.00 0.00 0.00 0.00 0.00 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.68 2.52 0.00 27 G 8.62 4.09 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 0.00 0.00 0.00 0.00 0.00 0.00 28 M 8.62 4.57 0.00 2.04 2.00 0.00 0.00 0.00 0.00 0.00 2.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.57 2.61 0.00 29 E 8.52 4.80 0.00 2.09 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 2.44 2.32 0.00 30 N 8.49 5.14 0.00 2.89 2.99 0.00 0.00 7.32 7.73 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 31 K 8.39 3.89 0.00 1.64 1.76 0.00 1.40 0.00 0.00 0.78 0.00 0.00 2.39 0.00 0.00 2.84 0.00 0.00 0.00 0.00 0.30 0.87 7.81 32 F 7.89 4.45 0.00 3.29 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 33 G 8.59 4.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 K 8.69 4.39 0.00 2.03 1.75 0.00 1.57 0.00 0.00 1.59 0.00 0.00 3.05 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.40 1.44 7.81 35 S 8.80 4.13 0.00 3.89 3.83 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 36 M 8.55 4.67 0.00 1.98 1.94 0.00 0.00 0.00 0.00 0.00 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.49 2.45 0.00 37 N 8.69 4.83 0.00 2.92 2.86 0.00 0.00 6.01 7.69 0.00 0.00 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 M 8.25 4.69 0.00 1.95 1.93 0.00 0.00 0.00 0.00 0.00 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.49 2.56 0.00 39 P 0.00 4.62 0.00 2.10 2.01 0.00 3.74 0.00 0.00 3.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.04 2.08 0.00 40 E 8.35 4.36 0.00 1.95 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 2.30 2.49 0.00 41 G 9.10 4.05 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 K 7.85 4.22 0.00 1.70 1.75 0.00 1.68 0.00 0.00 1.75 0.00 0.00 2.87 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.64 1.39 7.81 43 V 8.40 4.20 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 0.84 0.00 0.00 0.92 0.00 0.00 44 M 9.01 4.38 0.00 1.97 2.13 0.00 0.00 0.00 0.00 0.00 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.54 2.46 0.00 45 E 8.48 4.86 0.00 2.01 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 2.28 2.19 0.00 46 T 8.66 4.43 4.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.01 0.00 0.00 47 R 8.52 4.06 0.00 1.85 2.03 0.00 3.31 0.00 0.00 3.21 7.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 1.74 0.00 48 D 7.87 4.42 0.00 2.64 2.70 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 0.00 0.00 0.00 0.00 49 G 8.27 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 0.00 0.00 0.00 50 T 7.64 4.26 4.05 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 0.00 0.00 0.00 1.03 0.00 0.00 51 K 8.58 4.70 0.00 1.59 1.73 0.00 1.66 0.00 0.00 1.68 0.00 0.00 2.92 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.37 1.43 7.81 52 I 8.85 4.36 1.78 0.00 0.00 0.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.03 0.64 0.87 0.00 0.00 53 I 8.27 4.52 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 1.22 0.35 0.91 0.00 0.00 54 M 8.93 4.07 0.00 2.35 1.99 0.00 0.00 0.00 0.00 0.00 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.63 2.75 0.00 55 K 8.51 4.91 0.00 1.85 1.74 0.00 1.73 0.00 0.00 1.83 0.00 0.00 2.84 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.44 1.66 7.81 56 G 9.60 3.83 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 0.00 0.00 0.00 57 N 7.98 4.78 0.00 2.86 2.96 0.00 0.00 5.80 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 58 E 8.79 4.70 0.00 1.97 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 0.00 2.22 2.30 0.00 59 I 8.15 3.71 2.12 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 1.47 1.05 1.04 0.00 0.00 60 F 8.07 4.69 0.00 3.10 3.11 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 0.00 0.00 0.00 0.00 61 R 7.80 4.38 0.00 1.95 1.95 0.00 3.44 0.00 0.00 3.43 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.79 1.62 0.00 62 L 7.55 4.29 0.00 1.70 1.43 1.11 1.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.93 0.00 0.00 0.00 0.00 0.00 0.00 63 D 6.61 4.20 0.00 2.41 1.60 0.00 0.00 0.00 0.00 0.00 0.00 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 E 7.89 3.98 0.00 2.00 1.99 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 2.52 2.36 0.00 65 A 7.80 4.13 1.18 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 0.00 0.00 0.00 0.00 0.00 0.00 66 L 7.51 4.13 0.00 1.74 1.70 0.88 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 0.00 0.00 0.00 0.00 0.00 0.00 67 R 7.34 4.25 0.00 1.98 1.98 0.00 3.22 0.00 0.00 3.19 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.90 0.00 68 K 7.84 4.04 0.00 1.62 1.51 0.00 1.67 0.00 0.00 1.71 0.00 0.00 3.08 0.00 0.00 2.80 0.00 0.00 0.00 0.00 1.48 1.48 7.81 69 G 8.13 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 0.00 0.00 0.00 70 H 9.13 4.74 0.00 2.96 3.09 0.00 5.94 0.00 0.00 0.00 0.00 7.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 S 7.57 4.12 0.00 3.90 3.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 E 7.98 3.65 0.00 2.06 1.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.19 2.33 0.00 73 G 8.39 3.88 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 0.00 0.00 0.00 0.00 0.00 0.00 74 G 8.10 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