NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 5 A 4.2933 8.2493 123.5805 51.9202 20.6230 177.2285 6 D 4.6108 8.0469 114.0656 51.4322 39.6749 174.5582 7 T 4.3884 8.2949 110.7337 60.1037 71.1604 174.1237 8 P 4.4188 0.0000 0.0000 62.8571 32.0800 175.5853 9 T 4.4539 8.0676 114.1720 59.9122 69.6001 173.4998 10 A 4.2122 8.4239 131.3595 51.9925 19.0067 177.4700 11 C 4.9385 8.4490 119.7603 55.1818 43.9674 174.0191 12 C 4.8443 8.2361 119.2377 55.4224 41.6182 173.9467 13 F 4.6688 8.3836 120.6850 57.0900 40.1723 174.9840 14 S 4.3573 7.3253 113.3303 57.2941 65.3068 173.1169 15 Y 5.0992 7.8824 118.5444 56.0508 40.7853 175.8676 16 T 4.1671 8.8670 117.9104 62.5149 68.0871 174.2111 17 S 4.6040 8.6553 120.6461 59.4365 64.3796 174.7408 18 R 4.1935 7.6647 119.4101 54.0805 30.9883 175.8397 19 Q 2.0000 7.9558 123.5197 55.5866 29.1915 176.1201 20 I 3.8627 7.1335 126.3765 60.1434 37.9797 174.0472 21 P 4.0596 0.0000 0.0000 62.9305 31.8414 176.9277 22 Q 3.4277 8.8445 122.5536 59.2102 28.6640 178.9564 23 N 4.4826 7.5692 112.5078 55.0144 38.9838 175.8929 24 F 4.7457 8.1390 117.4107 59.0836 39.4148 175.3430 25 I 4.2499 7.5323 121.9006 61.2576 36.9102 175.3397 26 A 4.5238 8.9456 128.4121 53.9076 19.9243 176.6749 27 A 4.5351 7.4418 114.1349 51.7232 22.3649 174.8063 28 Y 5.0743 8.3530 116.4821 55.2510 41.6555 175.0399 29 F 4.5238 8.7591 118.1804 55.8004 43.4829 173.9783 30 E 4.6951 8.8424 123.9180 56.3152 29.9894 177.0361 31 T 4.2445 8.2598 114.7423 60.8992 70.3348 174.5110 32 S 4.2302 8.4940 117.0668 58.1306 62.9592 175.3377 33 S 4.2516 8.5488 120.8682 60.7848 63.0489 175.4898 34 Q 4.0866 8.0384 120.2397 58.9067 28.6038 176.6027 35 C 4.4848 7.7866 114.4693 56.7439 40.7008 174.0676 36 S 4.1319 8.4385 116.1908 60.1062 63.2197 174.5421 37 K 4.7296 7.4297 118.3591 53.3989 35.2266 174.0892 38 P 4.4816 0.0000 0.0000 63.0668 32.2782 176.0800 39 G 4.3336 8.0274 105.8296 45.3635 0.0000 172.2790 40 V 4.5931 8.3860 121.5047 60.8651 34.6036 174.3264 41 I 4.6817 8.7941 130.3346 60.5612 38.6661 174.9928 42 F 5.2883 9.1984 126.5757 56.2072 41.0040 174.6322 43 L 5.3572 9.5156 126.1924 54.0240 44.1083 175.4577 44 T 5.1707 8.9312 115.8967 59.7053 71.3262 175.6674 45 K 4.0365 9.0679 122.4036 59.4584 32.1419 178.3785 46 R 4.2144 7.8984 115.4425 56.0740 30.0745 176.7255 47 S 4.0853 8.3931 113.3455 59.1776 60.8781 170.0087 48 R 4.5190 7.7241 119.1793 55.6773 31.5820 175.4269 49 Q 5.3349 8.6524 120.6070 54.2587 31.6764 175.2367 50 V 4.6094 8.9137 122.9159 61.3738 35.3941 173.6028 51 C 5.1315 9.0655 124.9188 56.8988 36.0864 172.3676 52 A 5.3138 9.1286 124.3634 49.8766 22.8890 174.9324 53 D 3.5125 8.3728 120.7323 52.9879 41.6800 175.5097 54 P 4.0551 0.0000 0.0000 65.4797 31.4497 177.3695 55 S 4.3081 7.5687 109.7768 58.7366 63.3386 174.2446 56 E 4.4189 7.5796 121.9904 55.4340 31.5847 176.9943 57 E 3.9548 8.6783 123.0132 59.1286 29.6587 179.6304 58 W 4.1560 8.1855 116.4918 59.3869 28.0558 178.2519 59 V 2.7681 6.2823 118.3659 65.6499 30.8596 177.5946 60 Q 3.8466 7.4807 117.4887 58.8715 28.4991 179.1463 61 K 3.9239 8.0685 120.2497 59.9453 32.3168 178.3925 62 Y 4.1443 8.6390 117.3783 61.0006 37.7197 178.7984 63 V 3.1004 8.0675 119.2994 65.8239 31.5800 177.9484 64 S 3.9597 8.0777 112.7319 61.6900 62.3120 175.8532 65 D 4.4391 8.3537 121.7616 57.0826 40.2370 178.6357 66 L 3.9233 7.7291 120.0607 58.3342 42.2537 178.6896 67 E 4.1605 7.8312 116.9914 59.4742 29.5313 179.0873 68 L 4.2083 8.3450 118.2759 57.0332 41.8365 177.7643 69 S 4.4217 7.9742 118.2590 58.6606 63.2917 173.8154 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 A 8.25 4.29 1.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 D 8.05 4.61 0.00 2.85 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 7 T 8.29 4.39 4.21 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 1.19 0.00 0.00 8 P 0.00 4.42 0.00 2.04 2.01 0.00 3.59 0.00 0.00 3.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.01 2.06 0.00 9 T 8.07 4.45 4.21 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 1.19 0.00 0.00 10 A 8.42 4.21 1.17 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 0.00 0.00 11 C 8.45 4.94 0.00 2.61 2.41 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 12 C 8.24 4.84 0.00 2.83 2.78 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 13 F 8.38 4.67 0.00 2.96 2.90 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 14 S 7.33 4.36 0.00 3.90 3.76 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 15 Y 7.88 5.10 0.00 3.04 2.99 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 16 T 8.87 4.17 4.45 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 1.64 0.00 0.00 17 S 8.66 4.60 0.00 4.05 4.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 R 7.66 4.19 0.00 1.76 1.77 0.00 3.30 0.00 0.00 3.11 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.52 0.00 19 Q 7.96 2.00 0.00 0.93 1.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.43 6.93 0.00 0.00 0.00 0.00 0.00 1.88 1.16 0.00 20 I 7.13 3.86 2.03 0.00 0.00 1.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 0.73 1.11 0.00 0.00 21 P 0.00 4.06 0.00 0.91 1.51 0.00 3.79 0.00 0.00 3.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 1.98 0.00 22 Q 8.84 3.43 0.00 1.85 1.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.14 6.95 0.00 0.00 0.00 0.00 0.00 1.16 2.02 0.00 23 N 7.57 4.48 0.00 2.48 2.82 0.00 0.00 6.94 7.45 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 24 F 8.14 4.75 0.00 3.18 2.98 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 0.00 0.00 0.00 0.00 25 I 7.53 4.25 1.88 0.00 0.00 0.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.28 0.54 1.05 0.00 0.00 26 A 8.95 4.52 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 27 A 7.44 4.54 1.01 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 28 Y 8.35 5.07 0.00 2.59 2.79 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 0.00 0.00 0.00 29 F 8.76 4.52 0.00 2.90 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 30 E 8.84 4.70 0.00 1.88 1.90 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 2.41 2.33 0.00 31 T 8.26 4.24 4.29 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 1.24 0.00 0.00 32 S 8.49 4.23 0.00 3.85 3.74 0.00 0.00 0.00 0.00 0.00 0.00 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 S 8.55 4.25 0.00 4.01 3.98 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 0.00 0.00 0.00 0.00 34 Q 8.04 4.09 0.00 2.05 2.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.36 6.96 0.00 0.00 0.00 0.00 0.00 2.39 2.33 0.00 35 C 7.79 4.48 0.00 3.01 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 36 S 8.44 4.13 0.00 4.07 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 37 K 7.43 4.73 0.00 1.79 1.80 0.00 1.86 0.00 0.00 1.72 0.00 0.00 2.80 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.41 1.46 7.81 38 P 0.00 4.48 0.00 2.03 1.96 0.00 3.82 0.00 0.00 3.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 2.09 0.00 39 G 8.03 4.33 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 0.00 40 V 8.39 4.59 1.86 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 0.27 0.00 0.00 0.76 0.00 0.00 41 I 8.79 4.68 2.09 0.00 0.00 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.28 0.62 1.11 0.00 0.00 42 F 9.20 5.29 0.00 3.17 3.06 0.00 0.00 0.00 0.00 0.00 0.00 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 L 9.52 5.36 0.00 2.16 1.72 1.09 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 0.00 0.00 0.00 0.00 0.00 0.00 44 T 8.93 5.17 4.47 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 1.40 0.00 0.00 45 K 9.07 4.04 0.00 1.80 1.97 0.00 1.88 0.00 0.00 1.81 0.00 0.00 3.06 0.00 0.00 3.16 0.00 0.00 0.00 0.00 1.53 1.49 7.81 46 R 7.90 4.21 0.00 1.72 1.90 0.00 3.09 0.00 0.00 3.03 7.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 1.48 0.00 47 S 8.39 4.09 0.00 4.03 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 48 R 7.72 4.52 0.00 1.85 1.89 0.00 3.05 0.00 0.00 3.14 7.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.60 0.00 49 Q 8.65 5.33 0.00 1.95 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.58 6.69 0.00 0.00 0.00 0.00 0.00 2.37 2.38 0.00 50 V 8.91 4.61 2.36 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 1.24 0.00 0.00 1.09 0.00 0.00 51 C 9.07 5.13 0.00 3.12 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 52 A 9.13 5.31 1.27 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 53 D 8.37 3.51 0.00 1.95 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 0.00 0.00 0.00 0.00 54 P 0.00 4.06 0.00 1.94 1.97 0.00 3.38 0.00 0.00 3.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.93 1.95 0.00 55 S 7.57 4.31 0.00 3.91 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 56 E 7.58 4.42 0.00 1.93 1.90 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 2.31 2.26 0.00 57 E 8.68 3.95 0.00 2.10 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 2.41 2.42 0.00 58 W 8.19 4.16 0.00 3.25 3.18 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 59 V 6.28 2.77 1.72 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 0.84 0.00 0.00 -0.46 0.00 0.00 60 Q 7.48 3.85 0.00 2.00 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.27 6.57 0.00 0.00 0.00 0.00 0.00 2.26 2.46 0.00 61 K 8.07 3.92 0.00 2.09 2.18 0.00 1.85 0.00 0.00 1.90 0.00 0.00 3.21 0.00 0.00 3.09 0.00 0.00 0.00 0.00 1.50 1.74 7.81 62 Y 8.64 4.14 0.00 3.10 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 63 V 8.07 3.10 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 0.37 0.00 0.00 0.64 0.00 0.00 64 S 8.08 3.96 0.00 3.97 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 65 D 8.35 4.44 0.00 2.72 2.64 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 66 L 7.73 3.92 0.00 1.92 1.76 0.96 1.08 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 67 E 7.83 4.16 0.00 2.10 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 2.40 2.55 0.00 68 L 8.34 4.21 0.00 1.60 1.71 0.91 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 0.00 0.00 0.00 0.00 0.00 0.00 69 S 7.97 4.42 0.00 4.02 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