NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 5 K 4.0171 8.3149 121.7902 56.0117 32.7488 174.3422 6 L 3.7624 8.8399 126.9075 54.4838 39.9592 172.2510 7 S 4.8798 8.8964 126.7101 58.0548 65.9769 175.9968 8 P 4.4340 0.0000 0.0000 61.7426 30.1531 176.0068 9 K 3.9119 8.4453 123.8053 58.9015 31.3880 179.0936 10 Q 4.1435 8.3146 119.1055 58.9842 28.7900 178.0974 11 E 4.0613 8.2191 119.0869 59.6294 29.5879 179.3441 12 R 3.9601 7.8341 118.4178 59.1758 30.0927 178.1178 13 F 4.1958 8.5594 120.8315 61.4894 39.3095 177.2264 14 I 3.7390 8.0143 119.2064 64.2975 36.9370 177.8717 15 E 3.9556 8.2284 120.0788 59.6733 29.5357 178.8937 16 E 4.0382 8.7077 118.7380 59.3591 29.3451 178.7177 17 Y 3.9609 8.2905 120.2553 60.6604 38.5376 178.2296 18 F 3.7602 8.0462 117.4969 60.4057 39.1553 177.5581 19 I 3.9369 7.7566 118.6326 63.7710 37.2373 177.0225 20 N 4.7709 8.2083 116.2510 52.6681 39.6872 174.8658 21 D 4.3738 9.0412 116.9044 55.8019 38.5379 173.7022 22 M 2.0000 7.6333 111.7388 56.3084 30.0900 177.9732 23 N 4.6092 7.6463 118.1387 52.5469 39.2323 174.6532 24 A 4.3115 8.5968 131.2353 55.1118 18.2614 179.1449 25 T 3.8821 8.0148 114.1381 66.9777 68.7332 176.8646 26 K 4.0249 8.9178 120.5504 59.4174 32.0077 179.3511 27 A 4.0412 8.2958 121.0201 55.0254 18.2810 179.5691 28 A 4.5519 8.5181 119.4531 55.4836 18.3589 179.9670 29 I 3.9435 7.9949 118.1302 64.6497 37.0064 178.6074 30 A 4.1009 8.1077 120.1350 54.6667 18.2868 178.6259 31 A 4.3261 7.8625 116.9904 52.4442 18.9410 178.1290 32 G 3.9331 7.8045 105.3930 45.1306 0.0000 174.2592 33 Y 4.3304 7.6798 117.8476 57.2501 38.8417 176.5687 34 S 4.3098 8.7002 118.3127 58.7086 64.6819 175.8217 35 K 4.0559 8.6575 123.9025 59.6385 31.9669 178.9824 36 N 4.5115 8.2323 116.4403 55.1531 37.4952 176.2443 37 S 4.5977 7.5351 113.9852 57.6951 63.8074 175.4700 38 A 3.9705 7.7517 125.7271 55.7702 18.1889 179.9047 39 S 4.1828 8.2760 113.0631 61.0351 63.1926 176.4367 40 A 3.9568 7.8421 124.0203 54.8349 18.1640 179.5638 41 I 3.5478 8.0259 118.8573 64.1829 37.0507 178.7917 42 G 3.5477 8.3872 106.8334 47.6787 0.0000 175.6039 43 A 3.9403 7.5301 121.6278 54.8276 18.7851 178.8428 44 E 3.9149 8.3511 118.2670 59.6742 29.6383 178.8421 45 N 4.0730 8.1038 116.6635 56.1953 38.1790 177.4000 46 L 3.9706 7.3931 119.0775 57.5133 41.7564 178.8615 47 Q 4.3225 7.5952 115.9273 55.7699 29.1324 176.0489 48 K 4.2125 7.4204 121.5151 54.9882 32.6936 175.8127 49 P 4.1918 0.0000 0.0000 65.9099 31.3445 178.4611 50 A 4.0237 7.9411 118.8548 54.9351 18.2350 179.6766 51 I 3.8431 7.6458 117.9396 64.4195 37.4048 177.9421 52 R 3.8779 8.1982 119.6741 59.8113 29.7892 178.2116 53 A 4.0287 8.2079 120.1524 55.3117 18.4969 179.8869 54 R 3.9823 7.7606 115.5390 59.1233 30.0945 179.2855 55 I 4.0253 8.1595 119.9876 64.7059 36.9848 177.9303 56 D 4.4588 8.3040 118.3015 57.6236 40.4694 178.6140 57 A 4.1555 8.1528 120.9719 55.3216 18.1563 179.8443 58 R 3.9292 7.8099 114.9231 58.5418 30.2132 178.2980 59 L 4.4274 7.7810 116.8908 55.2225 41.9917 176.6918 60 K 4.1108 7.5625 124.3863 56.6927 32.1032 176.0746 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 5 K 8.31 4.02 0.00 1.74 1.42 0.00 1.84 0.00 0.00 1.71 0.00 0.00 2.95 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.33 1.48 7.81 6 L 8.84 3.76 0.00 1.96 1.80 0.98 0.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 0.00 0.00 0.00 0.00 0.00 0.00 7 S 8.90 4.88 0.00 3.85 2.81 0.00 0.00 0.00 0.00 0.00 0.00 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 P 0.00 4.43 0.00 2.18 2.02 0.00 3.65 0.00 0.00 3.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.11 2.15 0.00 9 K 8.45 3.91 0.00 1.61 1.24 0.00 0.63 0.00 0.00 0.99 0.00 0.00 2.79 0.00 0.00 2.78 0.00 0.00 0.00 0.00 1.35 1.30 7.81 10 Q 8.31 4.14 0.00 2.34 2.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.27 6.79 0.00 0.00 0.00 0.00 0.00 2.41 2.48 0.00 11 E 8.22 4.06 0.00 2.05 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 2.44 2.41 0.00 12 R 7.83 3.96 0.00 1.94 1.98 0.00 3.19 0.00 0.00 3.12 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.74 0.00 13 F 8.56 4.20 0.00 3.53 3.44 0.00 0.00 0.00 0.00 0.00 0.00 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 I 8.01 3.74 2.14 0.00 0.00 0.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.59 1.09 0.00 0.00 15 E 8.23 3.96 0.00 2.07 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 2.34 2.37 0.00 16 E 8.71 4.04 0.00 2.07 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 2.56 2.51 0.00 17 Y 8.29 3.96 0.00 2.35 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 18 F 8.05 3.76 0.00 3.17 3.10 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 19 I 7.76 3.94 1.89 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 1.54 0.62 0.92 0.00 0.00 20 N 8.21 4.77 0.00 2.80 2.76 0.00 0.00 7.17 7.36 0.00 0.00 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 9.04 4.37 0.00 2.67 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 22 M 7.63 2.00 0.00 1.70 1.80 0.00 0.00 0.00 0.00 0.00 1.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.94 0.00 23 N 7.65 4.61 0.00 2.76 2.77 0.00 0.00 7.14 7.05 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 24 A 8.60 4.31 1.56 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 0.00 0.00 25 T 8.01 3.88 4.43 0.00 0.00 0.00 0.00 0.00 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 26 K 8.92 4.02 0.00 1.89 2.00 0.00 1.70 0.00 0.00 1.67 0.00 0.00 2.96 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.57 1.61 7.81 27 A 8.30 4.04 1.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 A 8.52 4.55 1.49 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 0.00 0.00 29 I 7.99 3.94 2.08 0.00 0.00 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 1.65 0.96 0.00 0.00 30 A 8.11 4.10 1.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 A 7.86 4.33 1.65 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 32 G 7.80 3.93 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 33 Y 7.68 4.33 0.00 3.22 2.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 S 8.70 4.31 0.00 4.08 4.05 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 0.00 0.00 0.00 35 K 8.66 4.06 0.00 1.77 1.95 0.00 1.78 0.00 0.00 1.78 0.00 0.00 3.11 0.00 0.00 3.12 0.00 0.00 0.00 0.00 1.49 1.54 7.81 36 N 8.23 4.51 0.00 2.88 2.97 0.00 0.00 5.90 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 37 S 7.54 4.60 0.00 4.20 4.12 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 38 A 7.75 3.97 1.49 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 0.00 0.00 39 S 8.28 4.18 0.00 4.07 4.14 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 0.00 0.00 0.00 40 A 7.84 3.96 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 41 I 8.03 3.55 1.45 0.00 0.00 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.22 0.54 -0.18 0.00 0.00 42 G 8.39 3.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 A 7.53 3.94 1.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 E 8.35 3.91 0.00 2.00 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 2.19 2.27 0.00 45 N 8.10 4.07 0.00 1.93 1.87 0.00 0.00 7.07 6.28 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 46 L 7.39 3.97 0.00 1.72 1.69 0.99 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 0.00 0.00 0.00 0.00 0.00 0.00 47 Q 7.60 4.32 0.00 2.15 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.24 6.87 0.00 0.00 0.00 0.00 0.00 2.57 2.50 0.00 48 K 7.42 4.21 0.00 1.91 1.70 0.00 1.60 0.00 0.00 1.60 0.00 0.00 2.88 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.39 1.51 7.81 49 P 0.00 4.19 0.00 2.15 2.12 0.00 3.58 0.00 0.00 3.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.11 2.17 0.00 50 A 7.94 4.02 1.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 I 7.65 3.84 2.13 0.00 0.00 0.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 0.63 1.08 0.00 0.00 52 R 8.20 3.88 0.00 2.07 2.14 0.00 3.29 0.00 0.00 3.19 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.75 0.00 53 A 8.21 4.03 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 54 R 7.76 3.98 0.00 2.16 2.04 0.00 3.32 0.00 0.00 3.18 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.85 0.00 55 I 8.16 4.03 2.14 0.00 0.00 0.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.82 0.86 1.18 0.00 0.00 56 D 8.30 4.46 0.00 2.86 2.79 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 0.00 0.00 0.00 0.00 57 A 8.15 4.16 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 58 R 7.81 3.93 0.00 1.75 1.33 0.00 2.83 0.00 0.00 2.25 7.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.36 1.60 0.00 59 L 7.78 4.43 0.00 1.89 1.81 1.03 nan 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.10 0.00 0.00 0.00 0.00 0.00 0.00 60 K 7.56 4.11 0.00 1.89 1.71 0.00 1.84 0.00 0.00 1.75 0.00 0.00 3.02 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.46 1.41 7.81