NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.5328 8.1633 120.2805 54.1982 36.4680 175.9820 2 Q 5.3923 8.1125 123.5492 56.4327 32.6529 170.7102 3 I 5.0495 8.8638 124.6856 59.8217 42.6296 173.4582 4 F 5.4364 8.7859 123.1329 54.7779 42.5256 174.2045 5 V 4.7320 8.3078 122.5761 60.1299 33.9050 174.6537 6 K 4.6800 8.8952 127.1330 55.5315 33.8133 176.5611 7 T 4.6632 8.3876 113.6894 59.6857 70.8761 175.6641 8 L 4.1277 8.3535 121.0439 57.2782 41.6287 178.2537 9 T 4.2990 7.9342 113.7775 63.1113 68.7254 174.9063 10 G 3.8384 8.2636 109.5923 45.7859 0.0000 173.2232 11 K 4.4877 7.8487 120.5440 54.2217 34.2494 174.7563 12 T 4.9587 8.3028 119.8963 60.3524 69.2662 172.6570 13 I 4.4485 7.9519 126.6154 59.7779 41.1671 174.5293 14 T 3.8713 8.0693 120.8768 61.9552 69.4767 173.9831 15 L 4.8045 8.4833 128.5840 53.0884 45.8377 174.5068 16 E 5.0432 8.7288 125.0084 55.0278 30.5625 175.1978 17 V 4.8172 8.1620 119.7602 59.5463 36.0484 175.0200 18 E 4.6449 8.3823 118.2211 54.5750 32.2324 176.2296 19 S 4.0046 8.8991 117.4959 60.9925 62.4380 175.1257 20 S 4.4652 7.8463 112.6652 59.2770 63.8310 174.1747 21 D 4.5043 7.9400 121.0681 53.7922 41.4350 175.7786 22 T 4.1961 8.2369 115.2833 61.2175 69.9797 175.5800 23 I 3.8169 8.0475 124.0190 64.5095 37.0805 178.5320 24 D 4.3521 8.1484 120.1545 56.5291 39.1710 178.0276 25 N 4.3331 7.8382 119.7780 55.8578 39.0115 177.2215 26 V 3.7006 7.5484 112.5430 64.0926 31.6637 178.6842 27 K 4.0547 8.3118 118.8809 59.7036 31.7214 179.1781 28 S 4.2602 7.9587 115.3746 60.7397 63.3788 176.3152 29 K 3.9698 7.9570 123.2615 59.0822 31.8039 178.7622 30 I 3.6427 7.7259 118.8127 64.0370 38.0304 177.2509 31 Q 4.0415 8.0136 120.5132 59.7101 28.5094 178.6776 32 D 4.3563 7.9486 118.2150 57.2316 40.9179 178.5151 33 K 4.0351 7.7620 118.8213 59.0574 32.4671 177.7440 34 E 4.5077 8.7323 117.6155 55.5724 30.6786 176.6063 35 G 4.3694 7.9188 106.3376 46.1451 0.0000 172.8694 36 I 3.8531 7.4660 119.8048 59.2980 38.6227 173.8457 37 P 4.2871 0.0000 0.0000 62.2710 32.0064 175.3456 38 P 4.2513 0.0000 0.0000 65.8700 31.3912 178.0696 39 D 4.3802 8.0730 116.7157 56.0031 41.5375 175.8772 40 Q 4.7287 7.9729 119.3925 55.6416 30.1556 174.2430 41 Q 4.9728 7.9491 114.8145 54.0748 31.3838 174.5768 42 R 4.5810 9.4007 123.2477 54.4925 33.1706 173.8837 43 L 4.9147 8.5277 126.5771 53.7046 43.3569 175.4466 44 I 5.0406 8.4408 123.3835 59.0749 41.9614 173.8628 45 F 4.6466 8.6488 128.9488 56.4842 42.2021 174.6286 46 A 3.3616 8.9083 130.9229 53.1916 15.6774 176.7603 47 G 3.8976 7.9427 103.6713 45.9584 0.0000 173.0328 48 K 4.6206 7.6998 118.3295 54.0939 35.1862 174.7728 49 Q 4.7453 8.4995 123.4402 54.9851 30.2425 174.7417 50 L 4.5775 8.4443 126.9071 54.2637 42.9983 175.9224 51 E 4.6056 8.8531 123.0827 54.6877 31.0992 176.6806 52 D 4.5499 9.1915 125.2475 57.4186 41.1217 179.0984 53 G 3.7435 8.0125 105.8283 46.6771 0.0000 173.5812 54 R 4.4247 8.2072 121.2357 55.0610 31.7849 175.3780 55 T 4.5239 7.9315 111.8902 60.2807 70.5699 175.8796 56 L 4.1590 8.3701 122.3550 57.3444 41.9154 179.6957 57 S 4.1860 8.1176 113.7093 61.2843 62.5617 175.7717 58 D 4.2826 7.8838 118.9293 56.9747 40.9786 176.5026 59 Y 4.4034 7.6306 117.5556 63.3151 37.4574 176.4647 60 N 4.1308 7.7601 112.3735 53.9287 37.9625 174.6108 61 I 3.3049 9.0057 123.3009 61.9667 37.0354 176.0932 62 Q 4.4005 8.2255 124.1501 53.4742 30.7100 174.5566 63 K 3.7763 8.2889 119.4457 58.5247 32.1833 175.4529 64 E 3.3938 8.4550 125.1556 57.2044 28.6133 173.8890 65 S 4.5944 7.3192 110.6198 57.3507 64.3957 172.5174 66 T 5.1570 8.3026 121.2128 61.2248 69.5620 173.8450 67 L 4.9222 8.5527 125.8956 53.3454 45.3358 174.7355 68 H 4.9323 8.4564 122.1763 54.7300 31.5185 173.4510 69 S 5.0445 7.9433 122.7885 57.5473 63.1102 173.6165 70 V 4.6523 9.2503 120.3338 59.5449 35.5502 174.7491 71 L 5.3374 8.3451 121.8826 53.2736 43.1270 176.2692 72 R 4.8802 8.0258 119.9644 54.3826 33.4043 174.9200 73 L 4.3759 7.9461 119.8967 55.9919 41.4981 172.2223 74 R 4.3049 7.7691 117.4226 53.5212 34.3335 174.1914 75 G 3.5661 7.5274 106.4053 44.4696 0.0000 173.2851 76 G 3.4327 7.8897 109.6280 45.4418 0.0000 171.7053 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 8.16 4.53 0.00 1.96 1.77 0.00 0.00 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.58 2.53 0.00 2 Q 8.11 5.39 0.00 2.11 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.19 6.83 0.00 0.00 0.00 0.00 0.00 2.31 2.46 0.00 3 I 8.86 5.05 1.94 0.00 0.00 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.36 1.16 1.03 0.00 0.00 4 F 8.79 5.44 0.00 2.84 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 5 V 8.31 4.73 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 1.21 0.00 0.00 1.01 0.00 0.00 6 K 8.90 4.68 0.00 1.64 1.68 0.00 2.00 0.00 0.00 1.86 0.00 0.00 2.93 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.46 1.19 7.81 7 T 8.39 4.66 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 1.24 0.00 0.00 8 L 8.35 4.13 0.00 1.64 1.78 0.93 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.90 0.00 0.00 0.00 0.00 0.00 0.00 9 T 7.93 4.30 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 8.26 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 11 K 7.85 4.49 0.00 1.68 1.62 0.00 1.74 0.00 0.00 1.54 0.00 0.00 2.95 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.29 1.45 7.81 12 T 8.30 4.96 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 1.20 0.00 0.00 13 I 7.95 4.45 1.82 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 1.18 1.08 0.84 0.00 0.00 14 T 8.07 3.87 3.81 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 1.06 0.00 0.00 15 L 8.48 4.80 0.00 1.71 1.52 0.92 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.30 0.00 0.00 0.00 0.00 0.00 0.00 16 E 8.73 5.04 0.00 2.03 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 2.24 2.28 0.00 17 V 8.16 4.82 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 0.79 0.00 0.00 0.98 0.00 0.00 18 E 8.38 4.64 0.00 2.05 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 2.32 2.23 0.00 19 S 8.90 4.00 0.00 3.83 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 20 S 7.85 4.47 0.00 4.01 3.96 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 0.00 0.00 0.00 21 D 7.94 4.50 0.00 2.75 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 22 T 8.24 4.20 4.57 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 0.00 0.00 0.00 1.21 0.00 0.00 23 I 8.05 3.82 2.02 0.00 0.00 0.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.04 0.94 0.00 0.00 24 D 8.15 4.35 0.00 2.97 2.94 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 0.00 0.00 0.00 25 N 7.84 4.33 0.00 2.84 3.17 0.00 0.00 6.79 9.01 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 26 V 7.55 3.70 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 0.90 0.00 0.00 1.04 0.00 0.00 27 K 8.31 4.05 0.00 2.00 2.09 0.00 1.31 0.00 0.00 1.91 0.00 0.00 3.09 0.00 0.00 3.06 0.00 0.00 0.00 0.00 1.63 1.47 7.81 28 S 7.96 4.26 0.00 4.11 4.16 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 29 K 7.96 3.97 0.00 1.87 1.85 0.00 1.63 0.00 0.00 1.57 0.00 0.00 2.88 0.00 0.00 3.08 0.00 0.00 0.00 0.00 1.43 1.45 7.81 30 I 7.73 3.64 1.88 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 1.40 1.32 0.97 0.00 0.00 31 Q 8.01 4.04 0.00 2.43 2.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.41 6.58 0.00 0.00 0.00 0.00 0.00 2.37 2.48 0.00 32 D 7.95 4.36 0.00 2.85 2.71 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 33 K 7.76 4.04 0.00 1.91 1.90 0.00 1.74 0.00 0.00 1.60 0.00 0.00 2.93 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.43 1.42 7.81 34 E 8.73 4.51 0.00 1.91 1.92 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 2.22 2.32 0.00 35 G 7.92 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 36 I 7.47 3.85 1.87 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 0.86 0.91 0.00 0.00 37 P 0.00 4.29 0.00 2.22 1.99 0.00 3.66 0.00 0.00 4.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.12 2.09 0.00 38 P 0.00 4.25 0.00 2.22 2.31 0.00 3.70 0.00 0.00 3.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.08 1.96 0.00 39 D 8.07 4.38 0.00 2.67 2.74 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 40 Q 7.97 4.73 0.00 2.25 2.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 6.68 0.00 0.00 0.00 0.00 0.00 2.27 2.33 0.00 41 Q 7.95 4.97 0.00 2.07 2.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.67 6.39 0.00 0.00 0.00 0.00 0.00 2.24 2.49 0.00 42 R 9.40 4.58 0.00 1.88 1.97 0.00 3.14 0.00 0.00 3.18 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.62 0.00 43 L 8.53 4.91 0.00 1.65 1.58 0.94 0.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 0.00 0.00 0.00 0.00 0.00 0.00 44 I 8.44 5.04 1.86 0.00 0.00 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.07 1.37 1.00 0.00 0.00 45 F 8.65 4.65 0.00 2.98 2.52 0.00 0.00 0.00 0.00 0.00 0.00 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 8.91 3.36 0.51 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 0.00 0.00 0.00 0.00 0.00 0.00 47 G 7.94 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 0.00 0.00 0.00 48 K 7.70 4.62 0.00 1.86 1.74 0.00 1.83 0.00 0.00 1.89 0.00 0.00 2.97 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.43 1.36 7.81 49 Q 8.50 4.75 0.00 2.07 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.73 6.95 0.00 0.00 0.00 0.00 0.00 2.32 2.35 0.00 50 L 8.44 4.58 0.00 1.71 1.64 0.77 0.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.39 0.00 0.00 0.00 0.00 0.00 0.00 51 E 8.85 4.61 0.00 1.95 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 2.57 2.30 0.00 52 D 9.19 4.55 0.00 2.72 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 53 G 8.01 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 0.00 0.00 0.00 54 R 8.21 4.42 0.00 1.84 1.80 0.00 3.00 0.00 0.00 3.10 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.36 1.51 0.00 55 T 7.93 4.52 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 1.26 0.00 0.00 56 L 8.37 4.16 0.00 1.76 1.76 0.97 0.75 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 57 S 8.12 4.19 0.00 4.01 3.82 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 58 D 7.88 4.28 0.00 2.74 2.46 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 59 Y 7.63 4.40 0.00 3.03 2.63 0.00 0.00 0.00 0.00 0.00 0.00 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 7.76 4.13 0.00 2.88 3.23 0.00 0.00 6.41 7.34 0.00 0.00 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 9.01 3.30 1.67 0.00 0.00 0.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.18 -0.05 0.80 0.00 0.00 62 Q 8.23 4.40 0.00 2.12 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.89 7.09 0.00 0.00 0.00 0.00 0.00 2.37 2.36 0.00 63 K 8.29 3.78 0.00 1.69 1.71 0.00 1.85 0.00 0.00 1.66 0.00 0.00 3.10 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.39 1.59 7.81 64 E 8.45 3.39 0.00 2.04 1.93 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 1.92 1.82 0.00 65 S 7.32 4.59 0.00 4.01 3.67 0.00 0.00 0.00 0.00 0.00 0.00 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 8.30 5.16 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 1.31 0.00 0.00 67 L 8.55 4.92 0.00 1.62 1.58 0.94 1.07 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 68 H 8.46 4.93 0.00 3.15 3.16 0.00 5.57 0.00 0.00 0.00 0.00 6.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 S 7.94 5.04 0.00 3.97 3.75 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 70 V 9.25 4.65 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 0.77 0.00 0.00 0.94 0.00 0.00 71 L 8.35 5.34 0.00 1.51 1.59 0.93 0.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.89 0.00 0.00 0.00 0.00 0.00 0.00 72 R 8.03 4.88 0.00 1.65 1.80 0.00 3.27 0.00 0.00 3.28 7.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 1.59 0.00 73 L 7.95 4.38 0.00 1.70 1.59 0.92 0.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 0.00 0.00 0.00 0.00 0.00 0.00 74 R 7.77 4.30 0.00 1.73 1.76 0.00 3.28 0.00 0.00 3.23 7.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.61 0.00 75 G 7.53 3.57 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 G 7.89 3.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00