NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 3 L 4.5097 8.1693 120.6458 54.9897 43.3678 175.5583 4 T 4.6401 8.6045 111.0707 58.5572 71.5583 172.9476 5 P 4.4410 0.0000 0.0000 66.0202 31.9113 179.9611 6 N 4.4428 7.6327 114.1385 56.3301 38.4641 176.8772 7 D 4.5020 7.8479 119.5225 57.2013 41.0139 178.4060 8 I 4.0264 7.6492 120.0307 62.8639 37.2466 175.7601 9 H 4.2529 7.8640 119.9647 57.4321 29.8984 174.2751 10 N 4.1145 8.6581 123.5106 53.8017 36.2045 174.1797 11 K 3.9376 7.6567 118.6686 56.4124 32.7193 175.8441 12 T 4.5713 7.7669 114.5089 59.7433 71.8488 172.2334 13 F 4.9286 8.1982 118.9063 55.5257 43.1375 174.9200 14 T 4.0558 8.5235 118.5256 63.5744 68.7467 174.9138 15 K 4.2462 8.4369 124.7880 56.7581 33.0323 176.5407 16 S 4.6268 8.1805 115.4572 56.5693 65.4500 172.9829 17 F 4.5568 8.8191 129.5867 59.3400 39.6351 174.8390 18 R 3.4334 8.0411 125.1379 56.8743 27.2303 176.5086 19 G 3.7554 7.5901 107.6251 44.6324 0.0000 173.6381 20 Y 4.3378 7.9376 116.9284 57.4714 38.4773 176.6622 21 D 4.3941 8.8124 122.6421 54.8534 42.3163 177.2610 22 E 4.0507 8.8671 126.4643 59.8353 29.5937 179.1443 23 D 4.4052 8.1610 118.3378 57.1571 40.9468 178.5480 24 E 3.9784 8.7246 119.5379 59.2129 29.3650 179.4566 25 V 3.6188 7.9618 118.3819 66.1461 31.6318 177.9239 26 N 4.4195 8.6139 116.6496 56.1127 38.2435 176.9969 27 E 3.9361 8.5114 121.0587 59.3672 29.7045 178.7469 28 F 4.2444 8.4885 120.7090 61.3265 39.3773 177.1351 29 L 3.8572 8.5215 118.6756 57.3945 41.3210 179.3261 30 A 3.9826 7.9159 121.2028 54.9117 18.2369 179.4924 31 Q 3.7879 7.6991 117.9476 59.1977 29.0713 178.4562 32 V 3.3422 7.4025 119.3608 65.8694 31.4185 177.8145 33 R 3.9202 8.1395 118.6223 59.3314 29.9568 178.1503 34 K 3.8592 7.9315 119.2363 59.9543 32.2075 178.4979 35 D 4.4182 8.2619 118.9723 57.2582 40.7048 178.1943 36 Y 4.2825 8.4143 120.6990 60.7011 38.7282 177.6081 37 E 3.8167 8.5633 120.5575 58.9522 29.7027 178.7488 38 I 3.6754 7.8081 120.3394 64.4285 37.1427 178.7857 39 V 3.6612 7.6020 119.4632 64.7396 31.2847 178.4412 40 L 3.8618 7.8186 119.9734 57.3002 41.4206 179.6058 41 R 3.8790 8.2555 116.5969 59.1177 29.3484 178.8592 42 K 3.8904 8.0929 120.4568 58.9474 32.1264 178.5968 43 K 3.8808 8.2465 120.1182 59.9552 32.1740 178.7932 44 T 4.1878 7.8422 117.2385 66.0350 68.3195 176.2714 45 E 3.9129 8.1094 121.1966 59.3335 29.6397 178.9139 46 L 4.0589 8.1156 119.0809 57.5112 41.5179 179.2355 47 E 3.9231 8.4590 118.7388 59.4741 29.3496 179.3005 48 A 4.0065 7.9515 120.5645 54.9685 18.1582 179.9041 49 K 3.8988 7.8338 116.3877 59.3890 32.1927 179.1833 50 V 3.7394 7.7603 117.7966 66.2869 31.4493 177.3998 51 N 4.4287 7.9697 114.3155 56.4374 38.5882 175.2181 52 E 4.2239 8.2826 123.7344 56.5458 29.8918 176.1072 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 3 L 8.17 4.51 0.00 1.64 1.73 0.87 0.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 0.00 0.00 0.00 0.00 0.00 0.00 4 T 8.60 4.64 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 1.24 0.00 0.00 5 P 0.00 4.44 0.00 2.18 2.18 0.00 3.55 0.00 0.00 3.63 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 6 N 7.63 4.44 0.00 2.83 2.90 0.00 0.00 7.06 7.94 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 7 D 7.85 4.50 0.00 2.91 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 8 I 7.65 4.03 2.05 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 1.51 1.57 0.94 0.00 0.00 9 H 7.86 4.25 0.00 3.26 3.36 0.00 5.90 0.00 0.00 0.00 0.00 6.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 N 8.66 4.11 0.00 2.71 2.77 0.00 0.00 7.08 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 11 K 7.66 3.94 0.00 1.81 1.68 0.00 1.35 0.00 0.00 1.75 0.00 0.00 3.00 0.00 0.00 2.45 0.00 0.00 0.00 0.00 1.26 0.47 7.81 12 T 7.77 4.57 4.22 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 0.00 0.00 0.00 1.21 0.00 0.00 13 F 8.20 4.93 0.00 3.00 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 14 T 8.52 4.06 4.31 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 1.25 0.00 0.00 15 K 8.44 4.25 0.00 1.78 1.79 0.00 1.78 0.00 0.00 1.67 0.00 0.00 2.95 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.49 1.47 7.81 16 S 8.18 4.63 0.00 3.80 3.60 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 17 F 8.82 4.56 0.00 3.00 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 18 R 8.04 3.43 0.00 1.59 1.67 0.00 3.02 0.00 0.00 2.99 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.67 0.50 0.00 19 G 7.59 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 0.00 0.00 0.00 20 Y 7.94 4.34 0.00 2.87 2.54 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 21 D 8.81 4.39 0.00 2.71 2.56 0.00 0.00 0.00 0.00 0.00 0.00 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 8.87 4.05 0.00 2.09 2.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.48 2.46 0.00 23 D 8.16 4.41 0.00 2.89 2.73 0.00 0.00 0.00 0.00 0.00 0.00 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 E 8.72 3.98 0.00 1.97 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 2.31 2.47 0.00 25 V 7.96 3.62 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 1.21 0.00 0.00 0.86 0.00 0.00 26 N 8.61 4.42 0.00 2.97 2.89 0.00 0.00 6.68 7.92 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 27 E 8.51 3.94 0.00 2.13 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 0.00 2.37 2.36 0.00 28 F 8.49 4.24 0.00 3.14 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 29 L 8.52 3.86 0.00 1.90 1.73 1.18 1.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.86 0.00 0.00 0.00 0.00 0.00 0.00 30 A 7.92 3.98 1.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 Q 7.70 3.79 0.00 2.08 2.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.15 6.74 0.00 0.00 0.00 0.00 0.00 2.30 2.39 0.00 32 V 7.40 3.34 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 0.87 0.00 0.00 0.17 0.00 0.00 33 R 8.14 3.92 0.00 1.99 2.05 0.00 3.24 0.00 0.00 3.14 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.86 0.00 34 K 7.93 3.86 0.00 1.87 1.94 0.00 1.68 0.00 0.00 1.63 0.00 0.00 2.94 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.43 1.48 7.81 35 D 8.26 4.42 0.00 2.75 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 36 Y 8.41 4.28 0.00 3.05 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 37 E 8.56 3.82 0.00 2.08 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 0.00 2.26 2.28 0.00 38 I 7.81 3.68 2.04 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 1.57 0.86 0.90 0.00 0.00 39 V 7.60 3.66 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 0.95 0.00 0.00 0.94 0.00 0.00 40 L 7.82 3.86 0.00 1.64 1.58 0.15 0.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.12 0.00 0.00 0.00 0.00 0.00 0.00 41 R 8.26 3.88 0.00 2.02 2.30 0.00 2.80 0.00 0.00 3.07 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.69 0.00 42 K 8.09 3.89 0.00 1.89 1.98 0.00 1.66 0.00 0.00 1.56 0.00 0.00 2.98 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.43 1.48 7.81 43 K 8.25 3.88 0.00 1.82 1.93 0.00 1.68 0.00 0.00 1.61 0.00 0.00 2.94 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.41 1.47 7.81 44 T 7.84 4.19 4.39 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 1.19 0.00 0.00 45 E 8.11 3.91 0.00 2.19 2.14 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 2.29 2.33 0.00 46 L 8.12 4.06 0.00 1.87 1.69 0.91 0.80 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 47 E 8.46 3.92 0.00 2.15 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 2.40 0.00 48 A 7.95 4.01 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 49 K 7.83 3.90 0.00 1.89 1.88 0.00 1.74 0.00 0.00 1.62 0.00 0.00 2.97 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.47 1.58 7.81 50 V 7.76 3.74 2.26 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 0.83 0.00 0.00 0.95 0.00 0.00 51 N 7.97 4.43 0.00 2.83 2.87 0.00 0.00 7.09 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 52 E 8.28 4.22 0.00 1.94 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 2.32 2.46 0.00