NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 6 V 4.0993 8.0544 120.3313 61.4843 31.5644 172.6169 7 D 4.7600 8.4306 125.9585 52.8860 42.7753 175.4355 8 C 5.0463 8.4989 125.2596 56.8561 39.8852 174.9628 9 S 4.1311 8.7103 117.8711 61.1183 62.9256 175.0457 10 E 4.4223 8.3359 118.7348 56.3218 28.9992 175.2316 11 Y 4.4002 7.5962 117.0359 55.3770 40.2980 173.7528 12 P 4.8939 0.0000 0.0000 62.1956 32.5128 175.5211 13 K 4.5756 8.9936 117.8217 53.7260 35.0497 176.2815 14 P 4.3662 0.0000 0.0000 65.1170 31.6420 175.9980 15 A 4.7178 7.2434 120.2948 51.0743 22.2570 174.5158 16 C 5.1374 8.3808 116.5981 54.9085 43.6801 174.6073 17 T 4.2964 8.4260 112.8985 61.9837 69.1293 173.5539 18 E 4.7863 8.3700 119.6880 55.8774 30.3630 176.5800 19 E 4.2685 8.2782 115.6389 56.0167 30.8636 175.1071 20 Y 4.8663 8.4235 121.4244 56.5504 39.5074 176.1176 21 R 4.5457 8.5578 127.6611 54.1363 32.8531 172.5954 22 P 4.5611 0.0000 0.0000 62.4275 33.2188 175.5334 23 L 4.9456 8.7931 120.8488 53.0687 45.9385 174.6982 24 C 4.9653 8.6520 122.7390 54.7829 43.6850 173.7436 25 G 4.6178 8.9721 114.5839 45.7713 0.0000 174.0784 26 S 4.4539 9.0354 114.9310 59.9396 63.2479 174.7006 27 D 4.6554 8.1600 119.8634 52.9622 39.3543 176.2232 28 N 4.2439 8.0313 114.8303 54.1591 36.8768 173.3100 29 K 4.3914 8.1144 120.6102 55.1340 34.0305 175.6575 30 T 4.5747 8.3237 124.4086 63.6651 69.2076 173.4531 31 Y 4.3174 9.1893 125.6658 56.5149 39.2990 177.5218 32 G 3.6939 9.0948 113.1275 48.0331 0.0000 172.4163 33 N 5.2678 7.7231 117.4326 51.5035 40.9893 175.0127 34 K 3.9189 8.5807 121.2785 59.9238 32.1428 179.0260 35 C 4.5309 8.1966 119.4393 59.2860 37.8270 175.1956 36 N 4.3566 8.9728 118.4868 56.1552 38.1783 177.0802 37 F 3.4973 8.5421 122.3874 61.5436 39.6288 176.6267 38 C 3.7083 8.3054 116.2984 59.7752 40.7372 175.9325 39 N 4.2188 8.1440 117.8726 55.9212 38.0775 177.3400 40 A 3.8269 7.4771 122.0613 54.7818 18.2881 179.6652 41 V 3.1666 6.9065 116.7104 66.0578 31.5311 178.4261 42 V 3.4874 7.3435 117.2934 66.0687 31.1813 177.6181 43 E 4.1825 8.1130 117.9800 58.6446 29.8093 177.8524 44 S 4.4370 7.9076 112.6410 57.2012 63.3333 173.5786 45 N 4.3747 9.2668 119.9144 55.1053 37.4478 174.8853 46 G 3.9204 8.4160 103.2322 45.4751 0.0000 175.1957 47 T 4.1200 7.4800 110.0096 62.9952 69.5218 175.3800 48 L 4.1299 7.6962 124.5247 54.8016 42.6966 175.4192 49 T 4.8756 8.5764 114.8066 59.6284 72.9959 172.0214 50 L 4.2021 8.3992 123.6765 54.7120 42.2237 175.9215 51 S 4.4039 8.9448 123.0581 60.3980 62.5994 173.3652 52 H 4.4711 7.1099 112.2750 54.6001 31.4381 172.4220 53 F 4.2661 8.5137 117.7891 58.0584 39.5015 176.4382 54 G 3.9228 8.4263 110.4298 44.4257 0.0000 173.4265 55 K 4.1599 8.1157 117.3567 56.2367 32.6284 178.2474 56 C 4.5185 8.7613 118.6926 57.4620 41.0255 173.7779 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 6 V 8.05 4.10 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 0.97 0.00 0.00 0.98 0.00 0.00 7 D 8.43 4.76 0.00 2.74 2.64 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 0.00 0.00 0.00 0.00 8 C 8.50 5.05 0.00 2.91 2.85 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 9 S 8.71 4.13 0.00 4.04 4.37 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 10 E 8.34 4.42 0.00 1.75 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 0.00 2.30 2.42 0.00 11 Y 7.60 4.40 0.00 3.27 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 12 P 0.00 4.89 0.00 2.20 2.11 0.00 3.71 0.00 0.00 3.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.98 2.00 0.00 13 K 8.99 4.58 0.00 1.76 1.63 0.00 0.61 0.00 0.00 1.51 0.00 0.00 2.63 0.00 0.00 2.53 0.00 0.00 0.00 0.00 1.08 0.78 7.81 14 P 0.00 4.37 0.00 2.17 2.18 0.00 3.73 0.00 0.00 3.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.97 1.94 0.00 15 A 7.24 4.72 1.28 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 0.00 0.00 0.00 16 C 8.38 5.14 0.00 2.99 3.04 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 0.00 0.00 0.00 17 T 8.43 4.30 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 18 E 8.37 4.79 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 2.23 2.22 0.00 19 E 8.28 4.27 0.00 2.14 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 2.32 2.28 0.00 20 Y 8.42 4.87 0.00 2.85 2.97 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 0.00 0.00 0.00 21 R 8.56 4.55 0.00 1.66 1.72 0.00 3.19 0.00 0.00 3.22 7.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 1.57 0.00 22 P 0.00 4.56 0.00 1.95 1.66 0.00 3.32 0.00 0.00 2.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.87 1.50 0.00 23 L 8.79 4.95 0.00 1.40 1.10 0.48 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.38 0.00 0.00 0.00 0.00 0.00 0.00 24 C 8.65 4.97 0.00 2.92 2.49 0.00 0.00 0.00 0.00 0.00 0.00 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 G 8.97 4.62 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 0.00 0.00 0.00 26 S 9.04 4.45 0.00 4.01 4.10 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 27 D 8.16 4.66 0.00 2.84 2.86 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 28 N 8.03 4.24 0.00 2.93 2.98 0.00 0.00 6.75 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 29 K 8.11 4.39 0.00 1.76 1.60 0.00 1.48 0.00 0.00 1.31 0.00 0.00 2.26 0.00 0.00 2.67 0.00 0.00 0.00 0.00 0.68 1.16 7.81 30 T 8.32 4.57 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 1.28 0.00 0.00 31 Y 9.19 4.32 0.00 3.07 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 32 G 9.09 3.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 N 7.72 5.27 0.00 3.00 3.08 0.00 0.00 6.36 7.20 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 34 K 8.58 3.92 0.00 1.89 1.91 0.00 1.79 0.00 0.00 1.83 0.00 0.00 3.06 0.00 0.00 3.22 0.00 0.00 0.00 0.00 1.62 1.53 7.81 35 C 8.20 4.53 0.00 3.21 3.33 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 0.00 36 N 8.97 4.36 0.00 3.10 3.07 0.00 0.00 6.68 7.78 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 37 F 8.54 3.50 0.00 3.08 3.11 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 38 C 8.31 3.71 0.00 1.36 1.70 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 39 N 8.14 4.22 0.00 2.75 2.87 0.00 0.00 6.84 6.71 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 40 A 7.48 3.83 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 V 6.91 3.17 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 0.88 0.00 0.00 0.10 0.00 0.00 42 V 7.34 3.49 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 0.83 0.00 0.00 0.99 0.00 0.00 43 E 8.11 4.18 0.00 1.97 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 2.30 2.30 0.00 44 S 7.91 4.44 0.00 4.05 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 45 N 9.27 4.37 0.00 2.77 2.89 0.00 0.00 7.20 8.01 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 46 G 8.42 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 0.00 0.00 0.00 47 T 7.48 4.12 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 1.22 0.00 0.00 48 L 7.70 4.13 0.00 1.52 1.39 1.07 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.30 0.00 0.00 0.00 0.00 0.00 0.00 49 T 8.58 4.88 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 1.21 0.00 0.00 50 L 8.40 4.20 0.00 1.17 1.36 0.09 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.07 0.00 0.00 0.00 0.00 0.00 0.00 51 S 8.94 4.40 0.00 3.87 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 52 H 7.11 4.47 0.00 3.22 3.30 0.00 5.70 0.00 0.00 0.00 0.00 6.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 F 8.51 4.27 0.00 3.11 3.04 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 0.00 0.00 0.00 54 G 8.43 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 0.00 0.00 0.00 55 K 8.12 4.16 0.00 1.80 1.80 0.00 1.83 0.00 0.00 1.77 0.00 0.00 2.89 0.00 0.00 3.07 0.00 0.00 0.00 0.00 1.55 1.54 7.81 56 C 8.76 4.52 0.00 2.94 3.01 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