NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 K 4.6552 8.1200 121.1853 56.4074 34.6268 177.2391 3 L 3.7974 8.0303 120.1466 56.5374 41.7683 177.6779 4 S 4.1920 8.7998 115.1726 61.5491 63.5251 175.3450 5 E 3.9237 8.3084 122.3196 59.2102 29.1589 179.5950 6 V 3.5609 7.6752 117.3058 66.2153 31.7176 178.3297 7 R 4.0703 7.6189 115.9291 58.3902 29.5508 178.7910 8 K 3.9477 7.9396 120.1078 59.2503 32.3105 178.4338 9 Q 4.0011 8.0239 117.7564 59.7075 28.6693 179.5520 10 L 4.0326 8.0181 119.7948 57.2164 41.4266 178.9131 11 E 3.9425 8.5321 119.5040 60.1328 29.8079 179.4965 12 E 4.0559 10.4617 116.1242 59.1500 29.7627 179.1105 13 A 4.2144 8.4075 121.0664 54.8590 18.7630 179.5315 14 R 4.0159 8.0448 115.4043 57.6686 31.1558 176.9900 15 K 4.6889 7.8032 117.7530 56.4456 32.3813 176.3430 16 L 4.5782 7.3673 114.1008 53.9435 43.8383 177.6713 17 S 3.7483 8.0845 116.9286 56.1181 63.6387 170.2966 18 P 4.1792 0.0000 0.0000 65.0474 29.5594 179.1990 19 V 2.9740 7.1836 114.6272 63.6304 33.7833 176.7868 20 E 3.7689 8.0210 118.1801 59.4732 29.2665 180.7350 21 L 3.5692 7.6611 116.1817 56.9104 42.2444 178.6657 22 E 3.8945 7.9446 118.5962 60.0688 29.4231 179.7388 23 K 3.9804 8.2699 118.0916 59.8496 32.5036 178.7532 24 L 4.0426 7.7340 120.1299 57.8392 42.1432 178.5452 25 V 3.6551 8.3043 118.4494 66.3698 31.1281 178.2522 26 R 4.3347 8.1321 112.8467 56.9000 29.6870 176.6525 27 E 4.5052 8.9131 119.6977 57.4370 32.5664 178.2311 28 K 3.9266 7.8499 117.5811 60.1460 31.9083 178.5608 29 K 4.1627 8.3542 119.1637 57.9048 31.9730 179.2836 30 R 3.8221 7.7713 116.4233 59.9336 29.4190 178.1147 31 E 3.9177 8.9315 119.8945 58.7183 29.1376 178.4653 32 L 4.3112 8.2442 120.1729 58.7499 42.1658 178.6784 33 M 4.1432 8.1621 117.7848 59.1056 31.5836 177.7404 34 E 3.8822 8.1738 118.9694 59.1564 29.6945 178.3870 35 L 4.0049 8.9535 121.5229 58.3035 42.0241 179.1740 36 R 3.9229 9.3249 116.7824 59.1529 29.0589 178.4280 37 F 3.7680 8.5295 118.5642 60.5468 39.2691 177.5256 38 Q 4.3095 8.0717 115.0408 58.1149 28.6481 177.2647 39 A 4.3069 7.9207 120.2962 53.2577 18.3405 177.4987 40 S 4.5941 7.5569 108.9497 57.6326 64.6957 174.0984 41 I 4.1030 8.5313 116.9571 60.8632 37.9815 176.8878 42 G 3.8550 8.0750 109.6270 47.8781 0.0000 177.6406 43 Q 4.2168 8.4584 123.5455 56.6433 31.4333 175.7224 44 L 3.5967 8.4633 109.6770 55.1143 38.6119 172.9563 45 S 4.4039 7.4573 107.4117 57.6737 65.8492 177.1352 46 Q 4.3271 8.4943 124.2263 55.4182 32.5684 176.7539 47 N 3.5583 9.1928 116.2407 52.4115 40.7148 178.1818 48 H 3.9232 9.1575 123.2262 59.0700 30.6429 176.1727 49 K 3.9280 7.1144 120.9378 58.9430 31.6820 178.8396 50 I 3.8411 7.7195 119.8878 64.0892 37.0366 179.5352 51 R 4.4274 7.2690 113.2227 56.6457 29.6768 176.1350 52 D 4.6005 9.0870 118.6331 55.9931 43.2663 177.2220 53 L 3.9742 7.9461 119.8859 58.0476 41.9230 179.0262 54 K 3.8889 8.0652 117.9963 59.6642 32.0326 179.0606 55 R 4.0465 7.8239 117.7296 58.7342 30.0484 178.9414 56 Q 4.0598 7.7665 118.1205 58.6906 28.9034 178.0911 57 I 3.7599 7.8154 119.9867 64.7234 36.9995 176.9063 58 A 4.1225 8.3047 122.3661 53.6111 17.7571 179.2898 59 R 4.0286 7.6545 113.1061 59.1771 29.9664 179.0019 60 L 3.5490 8.0487 120.3129 57.0037 41.6366 179.4353 61 L 4.2432 7.6204 118.2075 56.9614 41.8801 179.1699 62 T 3.8414 8.5252 116.9765 66.5482 68.3542 176.7711 63 V 3.5281 8.4743 120.8421 66.0546 31.5610 177.5672 64 L 3.8727 7.7327 119.8989 58.4755 41.5716 178.7635 65 N 4.3986 8.2722 116.4419 55.9136 38.4836 177.3099 66 E 4.0240 8.0543 118.7672 59.1515 29.3724 179.3645 67 K 3.9908 8.5709 119.3429 59.4122 32.3092 178.6975 68 R 3.9756 7.9877 118.4845 59.6053 29.8526 177.9785 69 R 4.2904 7.6093 114.9274 56.9447 30.1692 173.0500 70 Q 3.7478 7.9481 131.9297 54.7366 27.1081 173.0045 71 N 4.9345 8.5288 117.5853 52.9282 41.5247 174.7615 72 A 4.1607 7.8322 124.6559 52.5217 19.1346 175.6286 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 2 K 8.12 4.66 0.00 1.86 1.88 0.00 1.92 0.00 0.00 1.79 0.00 0.00 2.99 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.42 1.47 7.81 3 L 8.03 3.80 0.00 1.83 1.68 0.92 0.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 0.00 0.00 0.00 0.00 0.00 0.00 4 S 8.80 4.19 0.00 4.09 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 5 E 8.31 3.92 0.00 2.23 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 2.42 2.48 0.00 6 V 7.68 3.56 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 1.03 0.00 0.00 0.96 0.00 0.00 7 R 7.62 4.07 0.00 2.08 1.97 0.00 3.18 0.00 0.00 3.09 7.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.79 0.00 8 K 7.94 3.95 0.00 1.93 1.80 0.00 1.68 0.00 0.00 1.65 0.00 0.00 2.94 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.43 1.48 7.81 9 Q 8.02 4.00 0.00 2.40 2.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.48 6.58 0.00 0.00 0.00 0.00 0.00 2.40 2.60 0.00 10 L 8.02 4.03 0.00 1.80 1.66 0.92 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 0.00 0.00 0.00 0.00 0.00 0.00 11 E 8.53 3.94 0.00 2.16 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 2.36 2.57 0.00 12 E 10.46 4.06 0.00 2.15 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 2.35 2.34 0.00 13 A 8.41 4.21 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 14 R 8.04 4.02 0.00 1.77 2.03 0.00 3.28 0.00 0.00 3.27 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.88 1.81 0.00 15 K 7.80 4.69 0.00 1.85 1.82 0.00 1.55 0.00 0.00 1.70 0.00 0.00 3.00 0.00 0.00 3.18 0.00 0.00 0.00 0.00 1.51 1.51 7.81 16 L 7.37 4.58 0.00 1.60 1.66 0.95 0.96 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 17 S 8.08 3.75 0.00 4.16 4.08 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 0.00 0.00 0.00 18 P 0.00 4.18 0.00 2.19 2.02 0.00 3.79 0.00 0.00 3.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.99 1.97 0.00 19 V 7.18 2.97 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 0.94 0.00 0.00 0.93 0.00 0.00 20 E 8.02 3.77 0.00 2.08 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 2.39 2.42 0.00 21 L 7.66 3.57 0.00 1.91 1.59 0.92 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.88 0.00 0.00 0.00 0.00 0.00 0.00 22 E 7.94 3.89 0.00 2.25 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 2.34 2.38 0.00 23 K 8.27 3.98 0.00 1.82 1.91 0.00 1.70 0.00 0.00 1.63 0.00 0.00 3.02 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.49 1.72 7.81 24 L 7.73 4.04 0.00 1.87 1.87 0.92 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 0.00 0.00 0.00 0.00 0.00 0.00 25 V 8.30 3.66 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 0.98 0.00 0.00 1.01 0.00 0.00 26 R 8.13 4.33 0.00 1.97 1.94 0.00 3.16 0.00 0.00 3.22 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.76 0.00 27 E 8.91 4.51 0.00 2.16 1.90 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 2.20 2.38 0.00 28 K 7.85 3.93 0.00 1.91 1.87 0.00 1.68 0.00 0.00 1.65 0.00 0.00 2.97 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.46 1.64 7.81 29 K 8.35 4.16 0.00 1.77 1.76 0.00 1.74 0.00 0.00 1.88 0.00 0.00 3.02 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.70 1.45 7.81 30 R 7.77 3.82 0.00 2.01 2.20 0.00 2.95 0.00 0.00 3.32 7.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.86 1.76 0.00 31 E 8.93 3.92 0.00 2.23 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 2.31 0.00 32 L 8.24 4.31 0.00 1.88 1.71 0.93 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.76 0.00 0.00 0.00 0.00 0.00 0.00 33 M 8.16 4.14 0.00 2.18 2.17 0.00 0.00 0.00 0.00 0.00 1.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.93 3.10 0.00 34 E 8.17 3.88 0.00 2.16 2.16 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 2.26 2.36 0.00 35 L 8.95 4.00 0.00 1.78 1.80 0.92 0.89 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 36 R 9.32 3.92 0.00 1.87 2.19 0.00 2.82 0.00 0.00 3.17 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.94 1.67 0.00 37 F 8.53 3.77 0.00 3.25 3.29 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 38 Q 8.07 4.31 0.00 2.35 2.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.92 0.00 0.00 0.00 0.00 0.00 2.52 2.54 0.00 39 A 7.92 4.31 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 40 S 7.56 4.59 0.00 3.92 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 41 I 8.53 4.10 1.89 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 1.40 0.73 0.98 0.00 0.00 42 G 8.08 3.86 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 0.00 0.00 0.00 43 Q 8.46 4.22 0.00 2.07 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.53 6.41 0.00 0.00 0.00 0.00 0.00 2.37 2.38 0.00 44 L 8.46 3.60 0.00 1.73 1.65 0.94 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 0.00 0.00 0.00 0.00 0.00 0.00 45 S 7.46 4.40 0.00 3.92 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 46 Q 8.49 4.33 0.00 2.08 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.11 6.31 0.00 0.00 0.00 0.00 0.00 2.36 2.35 0.00 47 N 9.19 3.56 0.00 2.92 2.44 0.00 0.00 6.82 8.16 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 48 H 9.16 3.92 0.00 3.38 3.49 0.00 5.50 0.00 0.00 0.00 0.00 6.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 K 7.11 3.93 0.00 1.83 1.85 0.00 1.60 0.00 0.00 1.47 0.00 0.00 3.07 0.00 0.00 3.14 0.00 0.00 0.00 0.00 1.17 1.66 7.81 50 I 7.72 3.84 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 1.58 0.84 0.91 0.00 0.00 51 R 7.27 4.43 0.00 2.09 2.03 0.00 3.02 0.00 0.00 3.16 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.65 0.00 52 D 9.09 4.60 0.00 2.76 2.58 0.00 0.00 0.00 0.00 0.00 0.00 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 7.95 3.97 0.00 1.97 1.65 0.94 0.36 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 54 K 8.07 3.89 0.00 1.90 1.85 0.00 1.74 0.00 0.00 1.82 0.00 0.00 2.96 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.54 1.67 7.81 55 R 7.82 4.05 0.00 1.99 2.00 0.00 3.12 0.00 0.00 3.17 7.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.69 0.00 56 Q 7.77 4.06 0.00 2.15 2.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.10 6.77 0.00 0.00 0.00 0.00 0.00 2.36 2.57 0.00 57 I 7.82 3.76 1.95 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 1.91 1.27 0.91 0.00 0.00 58 A 8.30 4.12 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 0.00 0.00 0.00 0.00 0.00 59 R 7.65 4.03 0.00 1.99 2.23 0.00 2.81 0.00 0.00 3.17 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.86 1.78 0.00 60 L 8.05 3.55 0.00 1.85 1.80 0.92 0.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 0.00 0.00 0.00 0.00 0.00 0.00 61 L 7.62 4.24 0.00 2.06 1.70 0.96 0.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 0.00 0.00 0.00 0.00 0.00 0.00 62 T 8.53 3.84 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 1.21 0.00 0.00 63 V 8.47 3.53 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 0.99 0.00 0.00 0.97 0.00 0.00 64 L 7.73 3.87 0.00 1.97 1.80 0.92 0.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 0.00 0.00 0.00 0.00 0.00 0.00 65 N 8.27 4.40 0.00 2.87 2.84 0.00 0.00 6.70 7.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 E 8.05 4.02 0.00 2.17 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 0.00 2.53 2.38 0.00 67 K 8.57 3.99 0.00 1.94 1.91 0.00 1.76 0.00 0.00 1.63 0.00 0.00 2.97 0.00 0.00 3.12 0.00 0.00 0.00 0.00 1.58 1.59 7.81 68 R 7.99 3.98 0.00 2.15 2.06 0.00 3.25 0.00 0.00 3.27 7.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.68 0.00 69 R 7.61 4.29 0.00 1.95 2.01 0.00 3.18 0.00 0.00 3.22 7.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 1.66 0.00 70 Q 7.95 3.75 0.00 2.23 2.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.65 6.81 0.00 0.00 0.00 0.00 0.00 2.26 2.60 0.00 71 N 8.53 4.93 0.00 2.64 2.79 0.00 0.00 6.90 7.35 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 72 A 7.83 4.16 1.18 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 0.00 0.00