NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.3954 8.3001 120.3239 55.4046 33.3546 175.0127 2 A 4.0838 8.5816 126.5129 53.8744 20.0718 176.6528 3 S 4.4909 7.6076 113.2908 57.4794 62.2379 172.5877 4 K 4.1167 7.5495 118.5529 57.6425 33.7640 178.3287 5 S 4.2314 7.6708 114.6565 57.2543 60.6977 171.7680 6 K 4.3180 7.8285 123.9244 54.1792 32.2244 175.9131 7 K 4.1900 8.4497 125.6442 56.4089 33.4090 176.4578 8 R 4.8511 8.8377 124.5397 55.5436 31.8499 175.7948 9 G 4.6037 9.3915 110.1501 44.5590 0.0000 171.0274 10 I 5.0168 8.9282 121.1407 59.0234 40.5161 175.4718 11 V 4.2712 8.0243 126.9660 61.8568 32.0020 176.7151 12 Q 4.0419 8.8354 124.9946 57.5875 29.8153 175.9419 13 Y 4.2376 7.6400 115.4664 56.4685 39.4190 175.7699 14 D 4.8030 8.8652 124.2126 53.8185 41.2810 174.2807 15 F 5.0068 9.3845 128.9486 56.4985 41.7650 173.8374 16 M 4.5058 8.2496 126.2031 54.2751 32.7799 175.4873 17 A 4.3000 8.3026 126.5024 50.8941 19.6790 176.9219 18 E 4.2033 9.0221 121.3780 57.4707 30.9727 176.8979 19 S 4.7864 8.2743 114.5766 56.8724 64.5424 175.3792 20 Q 4.0863 8.4933 121.8797 58.9410 28.9678 177.2737 21 D 4.5318 8.0958 116.9623 56.2119 42.2440 175.8111 22 E 5.0674 7.8591 116.9965 55.2403 31.4089 175.2409 23 L 4.7026 8.4587 124.7576 53.6607 43.7205 176.1190 24 T 4.4570 8.7985 123.7892 63.6185 69.0024 173.9883 25 I 4.4610 8.9938 122.3489 58.8855 39.9346 174.7240 26 K 4.6617 8.5869 129.2360 55.0577 33.6298 175.8417 27 S 4.1882 9.1130 123.2370 60.2646 62.4310 174.1029 28 G 3.9836 8.6760 115.9749 45.3660 0.0000 172.9604 29 D 4.6946 7.9112 119.4474 53.1284 43.5265 174.0681 30 K 4.8241 8.3006 116.6701 54.8179 35.3549 175.9507 31 V 4.8440 8.5033 116.2017 59.8104 36.1901 173.9508 32 Y 5.1898 8.9553 121.6467 56.6913 39.9929 175.1616 33 I 4.2825 9.2480 126.5774 61.0558 36.8558 176.0874 34 L 4.2318 9.2582 128.7191 56.6274 41.5929 176.8017 35 D 4.9025 7.9119 117.1532 52.3336 44.6398 174.8885 36 D 3.9055 8.4798 121.8214 52.0997 40.5166 175.7143 37 K 4.4881 7.9150 116.6400 56.4181 34.2218 177.2064 38 K 4.1005 8.9703 121.6962 58.8292 32.2382 176.6395 39 S 4.8865 7.7300 110.1988 56.4635 66.2573 173.4596 40 K 4.5704 8.7763 119.9774 59.3687 33.7949 177.8302 41 D 4.3222 8.3032 119.1537 56.2269 41.8204 176.3586 42 W 4.9988 8.2980 116.3926 54.6408 31.3418 175.3745 43 W 5.1747 9.4812 123.8188 55.2911 32.7756 174.7596 44 M 4.9758 8.9909 121.4697 54.7767 32.5053 175.4081 45 C 5.5527 9.2128 121.6739 57.8522 32.6630 173.0600 46 Q 5.0556 8.9907 122.2759 54.0347 31.8855 174.5154 47 L 4.3433 9.0966 127.6071 55.0437 42.0989 178.0878 48 V 3.4779 8.3998 125.0762 66.2902 31.4125 176.8613 49 D 4.5544 8.1588 117.9054 56.9259 41.5119 177.5752 50 S 4.1538 8.0211 114.8554 59.6723 63.0262 176.1533 51 G 4.0054 8.3673 106.9186 45.2778 0.0000 173.2241 52 K 4.3778 7.5161 120.3141 55.9936 33.2349 176.2556 53 S 5.3026 8.3795 120.3009 56.9437 65.9640 173.5018 54 G 4.0626 8.4513 108.6249 46.2505 0.0000 171.7032 55 L 5.2789 8.6251 120.3581 54.4285 43.0596 177.1682 56 V 4.6887 9.0026 115.5076 58.6842 36.8531 173.3001 57 P 3.4513 0.0000 0.0000 61.9336 31.9022 177.2285 58 A 2.5800 8.0856 127.3932 54.9108 18.0669 179.1167 59 Q 4.4183 7.4506 110.4785 56.6468 28.8528 176.2197 60 F 4.8849 8.1862 117.8750 58.0965 40.9821 175.1892 61 I 4.9499 7.5747 119.5686 59.2814 39.3415 174.6321 62 E 4.6793 9.1276 128.7451 53.5126 30.8016 173.3638 63 P 4.8942 0.0000 0.0000 62.7617 32.4676 176.6079 64 V 3.8452 8.4128 124.0035 62.7480 31.9461 176.2122 65 R 4.2542 8.8733 126.8577 57.4897 29.2368 176.4418 66 D 4.2904 7.5743 114.1976 57.1695 41.3886 176.3645 67 K 4.6608 7.9518 113.4077 55.9649 33.8670 177.4945 68 K 4.2007 8.0978 118.8732 57.7866 32.5829 176.5600 69 H 5.4274 7.7818 117.2723 56.0205 30.2899 172.2745 70 T 4.4781 8.7921 121.9083 63.0471 69.6056 174.8083 71 E 4.1565 7.7393 127.4186 56.5444 29.6982 176.1672 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 8.30 4.40 0.00 2.00 2.06 0.00 0.00 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.49 2.53 0.00 2 A 8.58 4.08 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 3 S 7.61 4.49 0.00 3.85 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 4 K 7.55 4.12 0.00 1.81 1.89 0.00 1.54 0.00 0.00 1.60 0.00 0.00 3.11 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.33 1.38 7.81 5 S 7.67 4.23 0.00 3.82 3.80 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 6 K 7.83 4.32 0.00 1.14 1.21 0.00 1.02 0.00 0.00 0.69 0.00 0.00 2.78 0.00 0.00 2.62 0.00 0.00 0.00 0.00 1.16 1.19 7.81 7 K 8.45 4.19 0.00 1.72 1.76 0.00 1.61 0.00 0.00 1.78 0.00 0.00 2.75 0.00 0.00 2.78 0.00 0.00 0.00 0.00 1.52 1.46 7.81 8 R 8.84 4.85 0.00 1.84 1.89 0.00 3.16 0.00 0.00 3.50 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 1.94 0.00 9 G 9.39 4.60 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 0.00 0.00 0.00 10 I 8.93 5.02 1.87 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 1.26 0.84 0.95 0.00 0.00 11 V 8.02 4.27 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.93 0.00 0.00 1.03 0.00 0.00 12 Q 8.84 4.04 0.00 1.73 1.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.93 6.65 0.00 0.00 0.00 0.00 0.00 2.30 2.38 0.00 13 Y 7.64 4.24 0.00 2.14 2.35 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 14 D 8.87 4.80 0.00 2.69 2.67 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 15 F 9.38 5.01 0.00 3.46 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 16 M 8.25 4.51 0.00 1.81 1.80 0.00 0.00 0.00 0.00 0.00 2.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.51 2.43 0.00 17 A 8.30 4.30 1.37 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 18 E 9.02 4.20 0.00 1.96 2.00 0.00 0.00 0.00 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 2.24 0.00 19 S 8.27 4.79 0.00 3.98 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 20 Q 8.49 4.09 0.00 2.05 2.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.32 7.11 0.00 0.00 0.00 0.00 0.00 2.37 2.35 0.00 21 D 8.10 4.53 0.00 2.79 2.62 0.00 0.00 0.00 0.00 0.00 0.00 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 E 7.86 5.07 0.00 2.21 2.20 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 2.29 2.25 0.00 23 L 8.46 4.70 0.00 1.84 1.72 1.01 1.21 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 24 T 8.80 4.46 4.28 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 0.00 0.00 0.00 1.24 0.00 0.00 25 I 8.99 4.46 2.00 0.00 0.00 1.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.24 1.12 0.00 0.00 26 K 8.59 4.66 0.00 1.89 1.73 0.00 1.74 0.00 0.00 1.75 0.00 0.00 2.80 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.55 1.45 7.81 27 S 9.11 4.19 0.00 3.92 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 28 G 8.68 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 0.00 0.00 0.00 29 D 7.91 4.69 0.00 2.84 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 30 K 8.30 4.82 0.00 1.53 1.42 0.00 1.60 0.00 0.00 1.77 0.00 0.00 2.78 0.00 0.00 2.85 0.00 0.00 0.00 0.00 1.35 1.30 7.81 31 V 8.50 4.84 2.13 0.00 0.00 0.00 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 1.01 0.00 0.00 32 Y 8.96 5.19 0.00 2.92 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 33 I 9.25 4.28 1.94 0.00 0.00 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.37 0.67 0.75 0.00 0.00 34 L 9.26 4.23 0.00 1.61 1.70 0.98 0.95 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 35 D 7.91 4.90 0.00 2.65 2.44 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 36 D 8.48 3.91 0.00 1.58 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 0.00 0.00 0.00 0.00 37 K 7.92 4.49 0.00 1.78 1.79 0.00 1.48 0.00 0.00 1.67 0.00 0.00 2.73 0.00 0.00 3.08 0.00 0.00 0.00 0.00 1.23 1.27 7.81 38 K 8.97 4.10 0.00 1.93 1.92 0.00 1.79 0.00 0.00 1.78 0.00 0.00 2.95 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.46 1.54 7.81 39 S 7.73 4.89 0.00 4.13 3.86 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 40 K 8.78 4.57 0.00 1.96 2.08 0.00 1.62 0.00 0.00 1.75 0.00 0.00 2.83 0.00 0.00 3.10 0.00 0.00 0.00 0.00 1.43 1.51 7.81 41 D 8.30 4.32 0.00 2.93 2.66 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 0.00 0.00 0.00 0.00 42 W 8.30 5.00 0.00 3.09 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 43 W 9.48 5.17 0.00 3.20 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 44 M 8.99 4.98 0.00 2.00 2.18 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 2.61 2.74 0.00 45 C 9.21 5.55 0.00 2.96 2.89 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 46 Q 8.99 5.06 0.00 2.19 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.40 7.03 0.00 0.00 0.00 0.00 0.00 2.39 2.50 0.00 47 L 9.10 4.34 0.00 1.65 1.61 1.06 0.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 0.00 0.00 0.00 0.00 0.00 0.00 48 V 8.40 3.48 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 0.79 0.00 0.00 -0.09 0.00 0.00 49 D 8.16 4.55 0.00 2.66 2.66 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 0.00 0.00 0.00 0.00 50 S 8.02 4.15 0.00 3.96 3.92 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 51 G 8.37 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 52 K 7.52 4.38 0.00 1.70 1.79 0.00 1.65 0.00 0.00 1.68 0.00 0.00 2.89 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.48 1.45 7.81 53 S 8.38 5.30 0.00 3.77 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 0.00 54 G 8.45 4.06 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 0.00 0.00 0.00 55 L 8.63 5.28 0.00 1.63 2.01 1.12 1.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 0.00 0.00 0.00 0.00 0.00 0.00 56 V 9.00 4.69 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 0.95 0.00 0.00 1.05 0.00 0.00 57 P 0.00 3.45 0.00 0.49 0.52 0.00 2.64 0.00 0.00 2.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.44 0.00 58 A 8.09 2.58 0.03 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 0.00 0.00 59 Q 7.45 4.42 0.00 2.15 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 6.72 0.00 0.00 0.00 0.00 0.00 2.09 2.35 0.00 60 F 8.19 4.88 0.00 2.95 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 61 I 7.57 4.95 2.04 0.00 0.00 0.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.17 1.01 1.08 0.00 0.00 62 E 9.13 4.68 0.00 2.02 1.81 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 2.22 2.29 0.00 63 P 0.00 4.89 0.00 2.17 2.02 0.00 3.74 0.00 0.00 4.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.23 2.25 0.00 64 V 8.41 3.85 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 0.81 0.00 0.00 0.94 0.00 0.00 65 R 8.87 4.25 0.00 1.98 2.14 0.00 3.34 0.00 0.00 3.18 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.68 0.00 66 D 7.57 4.29 0.00 2.68 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 67 K 7.95 4.66 0.00 1.74 1.76 0.00 1.78 0.00 0.00 1.72 0.00 0.00 3.03 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.39 1.54 7.81 68 K 8.10 4.20 0.00 1.76 1.87 0.00 1.93 0.00 0.00 1.64 0.00 0.00 2.82 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.55 1.64 7.81 69 H 7.78 5.43 0.00 3.00 3.19 0.00 5.69 0.00 0.00 0.00 0.00 6.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 T 8.79 4.48 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 1.20 0.00 0.00 71 E 7.74 4.16 0.00 2.09 1.84 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 2.40 2.36 0.00