NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 0 H 4.6165 8.4449 120.3851 56.2504 30.4185 172.8788 1 E 4.6462 8.7595 117.4513 52.7286 32.5029 173.8191 2 Q 4.2500 8.7244 123.6961 56.9323 30.6743 175.5798 3 T 4.4993 9.0995 115.3867 62.9650 71.6794 173.4660 4 H 5.3703 8.0743 116.9473 53.8306 34.1172 172.1201 5 R 5.1407 8.7907 118.0001 54.8172 33.4826 174.2608 6 A 4.6962 8.9502 128.8834 52.0965 19.0684 177.6589 7 I 4.3242 8.7755 114.4420 60.5733 39.4901 175.4883 8 F 5.2311 7.7230 119.6230 55.3413 42.7271 174.4030 9 R 4.5619 8.7543 121.2265 56.0712 31.0470 175.2503 10 F 5.0738 9.3159 128.2157 56.4798 42.4126 173.3985 11 V 4.3455 7.7825 126.0483 60.1989 32.8008 173.5940 12 P 4.4603 0.0000 0.0000 62.9509 31.6488 176.5318 13 R 4.4930 10.0723 119.1546 55.6565 32.5910 175.3741 14 H 5.0627 7.9740 114.0199 53.3717 32.5609 173.9334 15 E 3.9881 9.0898 121.5791 59.7896 29.5149 178.4054 16 D 4.6107 8.0240 115.7616 54.3449 40.2445 175.7387 17 E 4.9781 7.9398 119.8936 56.3506 30.5152 175.7196 18 L 4.7630 9.0484 125.6605 53.3752 43.5334 175.8463 19 E 4.4526 8.8996 127.4838 56.3649 30.7829 175.7047 20 L 4.8633 9.0478 125.1887 53.1660 45.4708 175.5757 21 E 4.9892 8.8122 121.9784 54.2883 32.6100 175.7242 22 V 3.6349 8.2241 121.3285 64.3354 32.1676 175.5311 23 D 4.5353 8.9896 124.9473 55.2247 38.8203 173.5316 24 D 4.7275 7.5710 119.2934 53.1960 42.2143 174.1776 25 P 4.7627 0.0000 0.0000 62.7843 32.8238 175.1733 26 L 5.2167 8.9201 122.5167 52.9378 46.1683 175.4376 27 L 4.8708 8.7888 124.8805 53.0583 43.2850 174.4195 28 V 4.1460 8.9258 125.9758 62.8403 31.3271 175.3607 29 E 4.4258 9.0383 127.8379 57.6098 30.7313 176.3721 30 L 4.2762 7.4945 119.7725 54.1128 45.6745 173.9746 31 Q 4.8313 8.4842 125.1510 53.2151 28.7059 174.9875 32 A 4.2862 8.5271 126.0506 51.9018 19.6255 178.1798 33 E 4.0106 8.8536 116.5378 57.6988 30.1904 177.1317 34 D 4.5993 7.9147 118.2877 53.3559 39.8759 176.0463 35 Y 3.7621 7.4347 114.5115 58.7748 35.6983 168.3543 36 W 4.8993 8.0684 118.6217 55.0985 32.8065 174.1075 37 Y 5.0573 8.3161 119.7487 56.3616 40.5327 174.5840 38 E 5.0512 8.9956 123.3989 55.0165 31.7012 175.1282 39 A 5.3407 9.3624 125.7663 50.8904 23.9886 173.4610 40 Y 5.1119 8.7533 119.8898 55.9375 41.4162 174.1521 41 N 4.6459 9.0940 126.8602 53.0206 39.2394 175.4305 42 M 3.8779 8.4758 127.1843 57.5565 31.9807 178.1949 43 R 4.0539 8.5537 119.6023 58.3737 30.4501 176.9847 44 T 4.2799 7.9362 104.5429 60.4272 69.7168 174.1330 45 G 3.9800 7.9948 110.2577 46.3471 0.0000 173.4714 46 A 4.8194 7.4145 120.0900 49.9724 22.0486 176.5031 47 R 5.1407 9.3528 119.6165 53.9553 32.6566 176.5565 48 G 4.0898 6.9524 105.9863 45.8657 0.0000 171.4893 49 V 5.7800 8.2877 112.2754 59.1704 35.3798 175.1030 50 F 4.9779 8.1281 114.8444 55.0884 41.1414 171.4817 51 P 3.2794 0.0000 0.0000 62.3834 31.4666 176.9705 52 A 2.5800 8.1049 128.3512 55.3560 18.1569 178.7795 53 Y 4.3166 7.5274 109.5049 59.7660 38.1703 176.1423 54 Y 4.3324 8.5033 117.7525 58.6988 38.4988 174.5777 55 A 5.3648 7.8104 121.2746 49.9896 22.7887 175.4822 56 I 4.8424 8.5146 112.4691 58.6165 41.0351 175.0800 57 E 4.2082 8.9087 122.1137 56.2461 30.3521 177.5842 58 V 4.2453 7.3696 115.3344 58.5341 30.6187 176.5312 59 T 3.9413 7.3939 112.8702 62.4076 67.9074 173.9509 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 0 H 8.44 4.62 0.00 3.13 3.04 0.00 5.64 0.00 0.00 0.00 0.00 7.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1 E 8.76 4.65 0.00 2.16 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 0.00 2.23 2.34 0.00 2 Q 8.72 4.25 0.00 2.03 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.16 6.75 0.00 0.00 0.00 0.00 0.00 2.60 2.35 0.00 3 T 9.10 4.50 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 1.26 0.00 0.00 4 H 8.07 5.37 0.00 3.20 3.44 0.00 5.76 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 5 R 8.79 5.14 0.00 1.84 1.69 0.00 3.21 0.00 0.00 3.15 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 1.56 0.00 6 A 8.95 4.70 1.23 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 0.00 0.00 0.00 7 I 8.78 4.32 1.35 0.00 0.00 0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.76 -0.36 0.76 0.00 0.00 8 F 7.72 5.23 0.00 2.28 2.51 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 9 R 8.75 4.56 0.00 1.91 1.94 0.00 3.22 0.00 0.00 3.19 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.85 0.00 10 F 9.32 5.07 0.00 3.19 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 11 V 7.78 4.35 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 0.75 0.00 0.00 0.88 0.00 0.00 12 P 0.00 4.46 0.00 1.92 2.00 0.00 3.54 0.00 0.00 3.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 2.08 0.00 13 R 10.07 4.49 0.00 1.48 1.60 0.00 3.10 0.00 0.00 3.17 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 1.47 0.00 14 H 7.97 5.06 0.00 3.23 3.15 0.00 5.84 0.00 0.00 0.00 0.00 6.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 E 9.09 3.99 0.00 1.96 2.05 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 2.34 2.28 0.00 16 D 8.02 4.61 0.00 2.81 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 17 E 7.94 4.98 0.00 2.22 2.47 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 2.72 2.45 0.00 18 L 9.05 4.76 0.00 1.72 2.01 1.01 1.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 0.00 0.00 0.00 0.00 0.00 0.00 19 E 8.90 4.45 0.00 2.02 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 2.29 2.36 0.00 20 L 9.05 4.86 0.00 1.73 1.49 0.25 0.42 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 21 E 8.81 4.99 0.00 2.30 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 2.31 2.22 0.00 22 V 8.22 3.63 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 0.83 0.00 0.00 1.04 0.00 0.00 23 D 8.99 4.54 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 24 D 7.57 4.73 0.00 2.80 2.53 0.00 0.00 0.00 0.00 0.00 0.00 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 P 0.00 4.76 0.00 2.13 2.18 0.00 3.60 0.00 0.00 3.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.04 1.99 0.00 26 L 8.92 5.22 0.00 1.68 1.64 0.77 -0.03 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 27 L 8.79 4.87 0.00 1.91 1.80 1.03 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 0.00 0.00 0.00 0.00 0.00 0.00 28 V 8.93 4.15 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 0.39 0.00 0.00 0.78 0.00 0.00 29 E 9.04 4.43 0.00 1.90 1.98 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 2.30 2.50 0.00 30 L 7.49 4.28 0.00 1.69 1.42 0.88 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.29 0.00 0.00 0.00 0.00 0.00 0.00 31 Q 8.48 4.83 0.00 1.82 1.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.76 6.74 0.00 0.00 0.00 0.00 0.00 1.16 1.84 0.00 32 A 8.53 4.29 1.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 E 8.85 4.01 0.00 1.98 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 2.22 2.23 0.00 34 D 7.91 4.60 0.00 2.91 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 35 Y 7.43 3.76 0.00 3.32 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 36 W 8.07 4.90 0.00 3.17 3.02 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 0.00 0.00 0.00 37 Y 8.32 5.06 0.00 1.43 2.30 0.00 0.00 0.00 0.00 0.00 0.00 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 E 9.00 5.05 0.00 1.90 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 2.39 2.39 0.00 39 A 9.36 5.34 1.51 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 40 Y 8.75 5.11 0.00 3.12 2.88 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 41 N 9.09 4.65 0.00 2.67 2.49 0.00 0.00 6.78 8.31 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 42 M 8.48 3.88 0.00 2.02 2.11 0.00 0.00 0.00 0.00 0.00 2.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.71 2.77 0.00 43 R 8.55 4.05 0.00 1.71 2.05 0.00 3.22 0.00 0.00 3.26 7.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.54 0.00 44 T 7.94 4.28 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 1.18 0.00 0.00 45 G 7.99 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 46 A 7.41 4.82 1.23 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 0.00 0.00 0.00 47 R 9.35 5.14 0.00 1.92 1.97 0.00 3.43 0.00 0.00 3.30 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 1.90 0.00 48 G 6.95 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 49 V 8.29 5.78 2.32 0.00 0.00 0.00 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 0.95 0.00 0.00 50 F 8.13 4.98 0.00 2.40 3.03 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 51 P 0.00 3.28 0.00 1.44 1.39 0.00 2.20 0.00 0.00 2.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.16 0.60 0.00 52 A 8.10 2.58 0.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 Y 7.53 4.32 0.00 3.09 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 54 Y 8.50 4.33 0.00 3.26 3.00 0.00 0.00 0.00 0.00 0.00 0.00 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 A 7.81 5.36 1.41 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 56 I 8.51 4.84 1.87 0.00 0.00 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 0.87 0.85 0.00 0.00 57 E 8.91 4.21 0.00 1.88 1.83 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 2.27 2.32 0.00 58 V 7.37 4.25 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 0.81 0.00 0.00 1.04 0.00 0.00 59 T 7.39 3.94 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