NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4112 8.3049 120.3475 55.2727 33.4092 174.6079 2 E 4.2846 8.6393 125.6536 55.0342 31.0835 175.5593 3 L 4.6891 8.3985 123.5802 54.5839 44.2665 173.4613 4 W 4.8554 8.4851 122.0258 55.9869 30.9768 175.8680 5 V 4.6876 9.3067 120.6721 61.6007 35.0977 174.4063 6 S 5.1035 8.5666 120.1514 56.6436 65.2165 173.4859 7 P 4.5038 0.0000 0.0000 65.9822 30.9022 179.1689 8 K 4.0662 8.2460 116.7902 59.9107 32.0979 178.4628 9 E 4.0960 8.1860 118.6818 58.3568 29.8050 178.2330 10 L 4.2452 7.9921 118.5679 56.3786 41.6336 179.3212 11 A 4.5825 7.4188 121.4900 52.0106 17.3846 178.4053 12 N 5.0309 8.9070 115.0162 54.4727 42.9761 175.3791 13 L 4.2597 7.7412 119.3177 53.3201 42.2492 175.2949 14 P 4.2888 0.0000 0.0000 65.5982 31.5819 177.6236 15 G 3.9882 8.0246 109.2796 47.2803 0.0000 173.3445 16 L 4.5329 7.0912 116.7894 52.2516 43.0130 174.6414 17 P 4.4257 0.0000 0.0000 63.2064 31.6379 176.2914 18 K 4.6399 8.6919 115.5246 55.7425 32.3466 176.7353 19 T 4.6775 7.4331 110.0613 58.8050 71.5125 174.8365 20 S 4.1176 9.0083 120.6374 61.6763 62.7483 176.3951 21 A 4.2155 7.6032 122.0128 55.2633 17.9916 179.8136 22 G 3.6535 8.4021 104.2379 47.4997 0.0000 176.3481 23 V 3.6861 7.6767 119.9935 66.0563 31.5390 177.9427 24 I 3.8058 8.1307 118.5033 64.6546 36.8026 177.4609 25 Y 4.1034 7.9674 119.7884 60.7875 38.6687 178.3064 26 V 3.5984 8.5187 118.8926 65.2360 31.6131 177.7056 27 A 2.8115 8.2132 121.1341 54.7277 18.0223 179.6771 28 K 3.9267 7.4344 116.2917 58.9293 31.8726 178.7966 29 K 4.1065 7.3654 117.7440 58.0767 31.9885 176.3823 30 Q 4.3450 7.3630 115.5079 57.7929 35.8422 176.2512 31 G 3.6970 7.8542 104.3667 44.8748 0.0000 173.8817 32 W 4.3856 7.0768 116.6690 56.9679 29.6363 175.3394 33 Q 4.2561 9.0190 124.1409 56.8319 29.2724 174.4480 34 N 5.8500 8.6834 123.3474 50.5424 38.1406 174.3649 35 R 4.3054 8.7872 125.0937 55.5530 31.3864 175.3082 36 T 4.8352 8.2393 116.2668 60.5601 71.1246 175.2300 37 R 4.4742 8.0523 122.5850 54.4774 31.2914 174.9040 38 A 4.5384 7.8379 133.5852 51.0341 17.5232 178.4274 39 G 4.1069 7.4851 105.5018 45.1597 0.0000 173.0210 40 V 3.7252 6.8167 112.4305 62.5173 31.2659 177.4791 41 K 4.0986 7.6209 126.4939 55.9814 33.7272 176.9271 42 G 4.5975 7.7276 123.4020 43.5310 0.0000 172.4523 43 G 4.9326 8.1834 127.0700 47.4126 0.0000 170.8826 44 K 3.4735 7.8070 118.7054 56.5105 29.7182 174.2779 45 A 4.4699 7.9819 124.7152 50.9056 20.1700 176.3342 46 I 4.3160 8.2568 123.3823 60.8536 39.0075 174.7668 47 E 4.8012 7.9889 123.3687 55.1443 34.9582 173.8233 48 Y 5.3142 9.2281 117.7006 56.3808 42.3585 174.6052 49 N 3.8366 8.7600 122.9331 52.7525 39.3360 175.5999 50 A 4.0148 8.3711 130.1917 55.3730 18.6544 179.0993 51 N 4.3147 8.4964 112.4644 55.6761 38.7199 176.4510 52 S 4.3939 7.9581 113.7331 59.8731 63.5287 174.9861 53 L 3.3033 6.8626 120.1977 53.1830 42.0350 176.6307 54 P 4.4643 0.0000 0.0000 63.0410 31.5316 176.2643 55 V 3.6907 8.2826 114.9606 66.0231 31.2770 178.5702 56 E 3.8881 8.0903 117.7082 59.3485 29.3275 178.9773 57 A 3.9818 7.7420 120.1454 54.7472 18.6966 178.9814 58 K 3.7147 7.7295 118.2181 59.3589 32.0323 178.4775 59 A 3.9247 8.3452 120.6039 55.5604 18.4556 179.5869 60 A 3.9218 7.6994 118.4246 55.0498 18.1413 179.4137 61 L 3.8268 8.0260 118.6307 58.3248 42.3860 178.7933 62 L 4.0276 8.1616 119.0438 57.6834 41.4072 179.7029 63 L 4.0275 7.5025 120.4197 58.0380 41.9509 178.5071 64 R 4.3483 7.4650 111.5196 57.1182 29.4965 177.4372 65 Q 4.5098 7.5671 118.5399 55.7002 29.1247 175.6796 66 G 3.5444 7.2790 109.5450 46.6097 0.0000 171.6064 67 E 3.5388 8.7303 127.6597 56.4696 26.5877 173.6880 68 I 4.1278 7.3744 124.7327 61.7262 38.9852 178.8652 69 E 4.6202 7.2773 127.8530 56.1724 30.9132 175.8789 70 T 4.2251 8.4651 119.6274 62.6575 65.4857 172.6391 71 S 3.9897 8.1360 113.1469 57.6816 62.2330 170.0136 72 L 4.5369 7.2799 116.7790 55.4121 41.1447 178.9200 73 G 3.5893 7.7871 110.3657 49.4163 0.0000 174.0580 74 Y 4.3446 7.1163 117.2514 58.0184 37.7889 175.4138 75 F 3.6693 8.9372 111.9152 56.8294 37.7392 175.0523 76 E 3.9826 7.6996 126.7756 57.4291 30.9509 173.8943 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 4.41 0.00 1.97 2.03 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.48 2.57 0.00 2 E 8.64 4.28 0.00 2.19 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 0.00 2.45 2.45 0.00 3 L 8.40 4.69 0.00 1.70 1.39 1.01 1.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 0.00 0.00 0.00 0.00 0.00 0.00 4 W 8.49 4.86 0.00 3.26 3.25 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 0.00 5 V 9.31 4.69 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 1.01 0.00 0.00 0.95 0.00 0.00 6 S 8.57 5.10 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 7 P 0.00 4.50 0.00 2.25 2.45 0.00 3.98 0.00 0.00 3.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.26 2.30 0.00 8 K 8.25 4.07 0.00 2.02 2.13 0.00 1.53 0.00 0.00 1.85 0.00 0.00 2.99 0.00 0.00 3.06 0.00 0.00 0.00 0.00 1.56 1.60 7.81 9 E 8.19 4.10 0.00 2.21 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 0.00 2.37 2.53 0.00 10 L 7.99 4.25 0.00 1.82 1.62 0.59 0.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.98 0.00 0.00 0.00 0.00 0.00 0.00 11 A 7.42 4.58 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 12 N 8.91 5.03 0.00 2.58 2.79 0.00 0.00 6.89 7.74 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 13 L 7.74 4.26 0.00 1.65 1.52 0.89 0.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 0.00 0.00 0.00 0.00 0.00 0.00 14 P 0.00 4.29 0.00 2.16 2.12 0.00 3.77 0.00 0.00 3.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.97 1.96 0.00 15 G 8.02 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 16 L 7.09 4.53 0.00 1.80 1.60 0.71 0.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 0.00 0.00 0.00 0.00 0.00 0.00 17 P 0.00 4.43 0.00 2.08 2.06 0.00 3.99 0.00 0.00 3.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.09 2.06 0.00 18 K 8.69 4.64 0.00 1.74 1.83 0.00 1.74 0.00 0.00 0.61 0.00 0.00 3.04 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.38 1.37 7.81 19 T 7.43 4.68 4.26 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 20 S 9.01 4.12 0.00 4.16 4.40 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 21 A 7.60 4.22 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 22 G 8.40 3.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 V 7.68 3.69 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 1.03 0.00 0.00 1.05 0.00 0.00 24 I 8.13 3.81 1.99 0.00 0.00 0.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.01 1.01 0.00 0.00 25 Y 7.97 4.10 0.00 3.22 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 26 V 8.52 3.60 2.34 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 0.92 0.00 0.00 1.13 0.00 0.00 27 A 8.21 2.81 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 28 K 7.43 3.93 0.00 1.59 1.65 0.00 1.57 0.00 0.00 1.24 0.00 0.00 2.79 0.00 0.00 2.78 0.00 0.00 0.00 0.00 1.33 1.42 7.81 29 K 7.37 4.11 0.00 1.58 1.74 0.00 1.78 0.00 0.00 1.69 0.00 0.00 3.03 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.38 1.40 7.81 30 Q 7.36 4.34 0.00 1.14 1.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.66 6.44 0.00 0.00 0.00 0.00 0.00 2.21 2.11 0.00 31 G 7.85 3.70 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 0.00 0.00 0.00 32 W 7.08 4.39 0.00 3.77 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 33 Q 9.02 4.26 0.00 2.24 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.13 6.95 0.00 0.00 0.00 0.00 0.00 2.81 2.58 0.00 34 N 8.68 5.85 0.00 2.62 2.84 0.00 0.00 6.55 7.72 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 35 R 8.79 4.31 0.00 0.85 0.86 0.00 2.21 0.00 0.00 2.86 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 1.31 0.00 36 T 8.24 4.84 4.18 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 1.16 0.00 0.00 37 R 8.05 4.47 0.00 1.75 1.68 0.00 3.15 0.00 0.00 3.23 7.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 1.63 0.00 38 A 7.84 4.54 1.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 G 7.49 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 0.00 0.00 0.00 0.00 40 V 6.82 3.73 2.06 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 0.60 0.00 0.00 0.95 0.00 0.00 41 K 7.62 4.10 0.00 1.71 1.70 0.00 1.90 0.00 0.00 1.71 0.00 0.00 3.03 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.41 1.43 7.81 42 G 7.73 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 43 G 8.18 4.93 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 44 K 7.81 3.47 0.00 1.86 1.82 0.00 1.72 0.00 0.00 1.69 0.00 0.00 2.94 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.33 1.39 7.81 45 A 7.98 4.47 1.20 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 0.00 0.00 0.00 0.00 0.00 46 I 8.26 4.32 1.79 0.00 0.00 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.30 0.58 0.60 0.00 0.00 47 E 7.99 4.80 0.00 2.16 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 0.00 2.21 2.18 0.00 48 Y 9.23 5.31 0.00 2.95 2.84 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 49 N 8.76 3.84 0.00 1.45 2.33 0.00 0.00 6.38 7.22 0.00 0.00 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 A 8.37 4.01 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 51 N 8.50 4.31 0.00 2.54 2.78 0.00 0.00 6.80 7.61 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 52 S 7.96 4.39 0.00 3.93 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 53 L 6.86 3.30 0.00 1.41 1.12 0.68 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 0.00 0.00 0.00 0.00 0.00 0.00 54 P 0.00 4.46 0.00 2.16 2.24 0.00 3.16 0.00 0.00 3.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.97 2.01 0.00 55 V 8.28 3.69 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 1.06 0.00 0.00 0.90 0.00 0.00 56 E 8.09 3.89 0.00 2.01 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 2.38 2.36 0.00 57 A 7.74 3.98 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 K 7.73 3.71 0.00 1.83 1.81 0.00 1.60 0.00 0.00 1.58 0.00 0.00 3.03 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.37 1.36 7.81 59 A 8.35 3.92 1.35 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 0.00 0.00 60 A 7.70 3.92 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 61 L 8.03 3.83 0.00 1.63 1.77 0.89 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 0.00 0.00 0.00 0.00 0.00 0.00 62 L 8.16 4.03 0.00 1.70 1.71 0.89 0.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.83 0.00 0.00 0.00 0.00 0.00 0.00 63 L 7.50 4.03 0.00 1.88 1.78 0.91 0.77 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 64 R 7.46 4.35 0.00 2.03 2.01 0.00 3.10 0.00 0.00 3.21 7.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.83 1.75 0.00 65 Q 7.57 4.51 0.00 2.14 2.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.22 6.84 0.00 0.00 0.00 0.00 0.00 2.52 2.50 0.00 66 G 7.28 3.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 E 8.73 3.54 0.00 2.09 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 2.20 2.32 0.00 68 I 7.37 4.13 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 1.35 0.73 0.92 0.00 0.00 69 E 7.28 4.62 0.00 1.85 1.33 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 2.17 2.20 0.00 70 T 8.47 4.23 4.19 0.00 0.00 0.00 0.00 0.00 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 71 S 8.14 3.99 0.00 4.02 3.85 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 72 L 7.28 4.54 0.00 1.88 1.84 0.94 0.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.31 0.00 0.00 0.00 0.00 0.00 0.00 73 G 7.79 3.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 Y 7.12 4.34 0.00 2.80 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 75 F 8.94 3.67 0.00 3.28 3.20 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 0.00 0.00 0.00 76 E 7.70 3.98 0.00 2.14 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 2.22 2.39 0.00