NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 Q 4.2510 8.3449 121.7153 56.1813 30.2356 175.9556 2 Q 3.8923 7.5842 116.1560 56.0571 29.2194 174.0301 3 Y 4.4035 9.4271 116.8277 56.7217 41.1752 176.7722 4 T 4.1688 8.5229 120.9083 64.6535 68.9236 175.9238 5 A 4.2724 7.7238 125.6031 52.5587 16.1802 177.8132 6 K 4.6684 7.7307 125.0294 54.2722 31.3323 177.5941 7 I 3.3552 7.6838 120.2901 64.4182 37.4625 176.9969 8 K 4.0615 8.3327 122.7732 58.3313 33.6827 174.2760 9 G 3.1290 5.7477 108.5903 43.7537 0.0000 173.4030 10 R 4.4542 7.0704 114.4463 55.2119 32.4561 174.7153 11 T 4.6857 8.3408 118.2446 63.2363 69.3558 174.6473 12 F 4.3416 8.8559 125.5226 56.5288 40.3823 176.9565 13 R 4.2191 8.5040 123.3202 58.5037 30.5691 176.6839 14 N 4.8013 7.3577 113.4158 49.9000 41.9027 174.6570 15 E 3.4668 8.1633 121.1133 58.9539 29.7491 178.8205 16 K 3.7968 7.9954 118.2718 59.6081 32.1325 178.5336 17 E 3.9411 9.4783 120.1733 59.4014 29.4862 178.5116 18 L 3.0789 7.4548 118.2890 57.6908 41.1445 178.3839 19 R 4.1508 8.4322 118.7500 58.3803 29.9667 176.7459 20 D 4.6398 8.2132 116.8736 53.8703 41.6337 177.2084 21 F 4.2180 8.2165 121.2793 61.9552 39.7334 177.4574 22 I 4.2419 8.0726 118.8472 64.5396 36.3226 178.1551 23 E 4.0567 7.8902 119.9647 58.8744 29.0284 178.5081 24 K 4.5107 7.4977 115.4702 56.2778 31.2933 177.3862 25 F 4.8039 7.7610 119.7321 56.9317 39.4325 175.3898 26 K 3.7876 8.1158 116.2587 58.0380 30.4325 176.1424 27 G 3.5661 7.2193 102.7725 45.0180 0.0000 173.5438 28 R 4.1270 8.1441 123.7843 56.5424 31.6213 175.3525 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 Q 8.34 4.25 0.00 2.04 2.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.32 7.06 0.00 0.00 0.00 0.00 0.00 2.24 2.34 0.00 2 Q 7.58 3.89 0.00 2.43 2.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.78 6.61 0.00 0.00 0.00 0.00 0.00 2.47 2.59 0.00 3 Y 9.43 4.40 0.00 3.32 2.96 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 4 T 8.52 4.17 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 1.20 0.00 0.00 5 A 7.72 4.27 1.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 7.73 4.67 0.00 1.87 1.88 0.00 1.33 0.00 0.00 1.67 0.00 0.00 2.92 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.38 1.36 7.81 7 I 7.68 3.36 1.44 0.00 0.00 0.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.60 0.94 -0.06 0.00 0.00 8 K 8.33 4.06 0.00 1.75 1.88 0.00 1.95 0.00 0.00 1.77 0.00 0.00 3.09 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.51 1.61 7.81 9 G 5.75 3.13 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 R 7.07 4.45 0.00 1.57 1.82 0.00 2.90 0.00 0.00 3.24 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 0.76 0.00 11 T 8.34 4.69 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 1.34 0.00 0.00 12 F 8.86 4.34 0.00 3.01 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 13 R 8.50 4.22 0.00 1.75 1.93 0.00 3.18 0.00 0.00 3.29 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.63 0.00 14 N 7.36 4.80 0.00 2.89 2.80 0.00 0.00 5.84 7.64 0.00 0.00 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 E 8.16 3.47 0.00 2.38 2.03 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 2.40 2.50 0.00 16 K 8.00 3.80 0.00 1.91 1.83 0.00 1.72 0.00 0.00 1.75 0.00 0.00 2.90 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.54 1.52 7.81 17 E 9.48 3.94 0.00 2.13 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 2.37 2.55 0.00 18 L 7.45 3.08 0.00 1.05 1.51 -0.47 1.12 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 19 R 8.43 4.15 0.00 1.90 2.02 0.00 3.14 0.00 0.00 3.10 7.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.63 0.00 20 D 8.21 4.64 0.00 2.85 2.72 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 21 F 8.22 4.22 0.00 3.57 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 22 I 8.07 4.24 2.00 0.00 0.00 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.92 0.72 1.09 0.00 0.00 23 E 7.89 4.06 0.00 2.40 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 2.36 2.56 0.00 24 K 7.50 4.51 0.00 1.74 1.66 0.00 1.64 0.00 0.00 1.60 0.00 0.00 2.92 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.38 1.53 7.81 25 F 7.76 4.80 0.00 3.04 3.16 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 26 K 8.12 3.79 0.00 1.81 1.64 0.00 1.61 0.00 0.00 1.66 0.00 0.00 3.09 0.00 0.00 2.85 0.00 0.00 0.00 0.00 1.22 1.37 7.81 27 G 7.22 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 28 R 8.14 4.13 0.00 1.92 1.86 0.00 3.30 0.00 0.00 3.27 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.56 0.00