NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 5 R 4.9986 8.1548 117.2310 56.3523 31.0676 174.2865 6 V 4.3883 8.7747 114.1965 59.3700 34.9952 173.1795 7 Q 5.0739 8.9344 122.6797 54.1830 32.2576 174.5706 8 A 4.7622 9.0852 124.6233 50.2419 23.0832 175.3056 9 K 5.1765 8.4121 121.7574 56.2626 34.6412 174.9120 10 I 4.6973 8.4474 128.1412 59.6814 40.9263 174.9520 11 E 5.4830 8.8879 123.9046 54.8131 33.2403 174.3185 12 M 4.6038 8.7538 122.4468 53.2801 33.8649 174.5542 13 E 4.8232 8.5970 123.5808 55.3508 31.1845 174.9280 14 F 4.8193 9.1719 123.9236 55.1007 41.7227 174.0768 15 P 4.3525 0.0000 0.0000 65.3848 31.5623 176.9448 16 S 4.8683 7.7204 110.0524 56.1237 65.5456 174.3300 17 E 4.2560 8.5244 118.4205 57.9465 29.6686 178.3788 18 D 4.4146 8.0553 118.7650 55.9737 42.1861 178.5434 19 V 3.5140 7.7943 118.1446 65.5252 31.3909 177.5872 20 A 2.9294 7.3498 119.2464 55.0763 18.2345 179.1158 21 K 3.6366 7.4199 116.1383 60.0413 32.1570 179.1828 22 V 3.5229 8.1615 117.9517 66.4831 31.4769 177.9921 23 V 3.5378 7.6371 117.5001 66.2106 31.0082 176.9012 24 Y 3.9775 8.1683 118.9850 60.8938 38.6249 177.9454 25 E 4.2457 8.2958 119.5720 59.5742 29.4251 178.6788 26 A 4.0208 8.0129 120.3730 55.3234 18.3658 179.7474 27 V 3.6006 8.0850 116.6856 65.5640 31.7329 177.8040 28 L 3.8037 8.6063 121.2520 58.5638 41.4159 178.5989 29 Y 3.9299 7.9344 116.3307 61.0834 37.6950 178.7008 30 E 3.6173 7.4108 119.4484 59.0043 29.2275 178.2412 31 H 4.0341 8.3789 117.9485 59.7678 29.9753 176.9533 32 L 4.2150 7.8364 118.6609 57.6641 41.4477 179.3755 33 S 4.3506 7.4489 114.4507 60.0599 62.8512 175.0711 34 V 3.6446 7.2030 120.9528 63.1416 31.4732 174.0716 35 P 4.5122 0.0000 0.0000 64.6309 31.7397 176.1355 36 Y 4.6913 7.9818 113.6179 56.3404 40.9557 175.8508 37 R 4.7035 7.9902 120.1063 54.1282 30.5027 176.3443 38 R 4.1972 8.1875 115.9526 58.0320 30.1572 177.3118 39 S 4.6729 7.3719 111.0111 57.4411 66.4940 173.5997 40 E 4.5474 8.6882 120.5345 55.5086 30.9098 175.5125 41 I 4.8381 8.3267 124.0772 59.3793 40.4893 174.3754 42 D 4.9048 8.7755 125.9252 52.6168 43.2366 174.2697 43 F 5.4362 8.9925 128.9282 57.0210 40.8796 174.9743 44 K 4.8737 9.5580 124.4459 54.8201 36.9970 174.6844 45 L 4.8625 8.3178 125.0812 52.2937 43.6164 174.7979 46 E 4.7081 9.0256 126.6562 55.7173 30.3258 177.2507 47 G 3.7352 9.4945 108.4534 46.1775 0.0000 174.4301 48 K 4.7379 9.0381 122.1589 55.0536 33.0122 178.2997 49 K 5.4691 7.6114 120.5609 57.1532 36.1451 174.9006 50 I 4.9299 9.0448 128.5135 60.5866 39.4663 174.6123 51 I 5.0924 9.2817 126.7953 59.6588 40.2217 174.6391 52 L 5.0909 8.8403 126.6916 53.4931 44.8011 175.9729 53 D 4.6580 8.5798 121.4896 53.4091 44.1334 174.0891 54 I 4.9442 8.5874 124.8192 59.3806 40.5029 175.4889 55 K 4.9668 8.8478 123.8132 54.9666 35.4488 175.2507 56 A 4.9594 8.3628 126.5209 50.3054 22.1081 177.7333 57 T 3.7308 8.6492 116.3842 66.1016 68.8572 174.2055 58 D 5.4556 7.6717 118.7949 50.8717 42.7177 176.1277 59 S 4.2072 8.4405 112.7492 61.2013 63.2236 176.2244 60 S 4.0085 8.0619 116.0375 61.0660 62.1492 175.6589 61 A 3.9422 9.3913 124.6679 55.1308 18.1567 179.1476 62 L 3.8482 7.6095 118.7435 58.3113 42.1018 178.9484 63 R 3.9366 8.1206 118.6029 59.6960 30.0030 178.6614 64 G 3.6290 7.9973 105.1580 47.9809 0.0000 175.7943 65 T 3.8479 7.6470 118.0419 66.3799 68.5162 176.7483 66 V 3.5032 7.7116 120.0665 66.1734 31.4861 177.3401 67 N 4.1047 7.9200 116.0557 57.0214 38.3504 176.8595 68 S 3.3535 7.5393 115.2216 61.9994 62.7855 176.5846 69 Y 3.7726 7.6647 118.1059 61.1627 37.9401 178.9239 70 L 4.1139 8.4395 119.7915 57.1689 41.1510 179.1067 71 R 4.1856 8.0838 119.0197 58.1381 30.1107 178.4184 72 W 4.4988 8.0561 119.4524 59.7928 29.0832 178.5378 73 I 3.9414 8.1928 119.8784 64.3875 36.6327 178.3862 74 K 4.0082 7.8919 118.9586 59.3208 31.7116 178.3877 75 A 4.0289 7.5378 118.9940 56.0510 18.6679 178.6944 76 A 3.7623 8.7271 117.5603 55.1173 18.1986 180.3142 77 I 3.6200 8.0954 115.7213 63.7328 37.4972 177.9441 78 D 4.3957 7.9922 118.4184 57.2998 40.7358 178.7009 79 V 3.7483 7.5502 117.4641 66.3604 31.6429 177.6434 80 I 3.8169 7.8549 117.3472 63.9641 36.9767 176.2786 81 E 4.4077 8.0322 122.7560 56.3885 29.7127 175.6938 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 R 8.15 5.00 0.00 1.96 2.00 0.00 2.72 0.00 0.00 4.01 7.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 1.46 0.00 6 V 8.77 4.39 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.84 0.00 0.00 0.94 0.00 0.00 7 Q 8.93 5.07 0.00 1.87 1.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.76 6.73 0.00 0.00 0.00 0.00 0.00 2.23 2.26 0.00 8 A 9.09 4.76 1.14 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 0.00 0.00 9 K 8.41 5.18 0.00 1.73 1.67 0.00 1.59 0.00 0.00 2.37 0.00 0.00 2.90 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.34 1.66 7.81 10 I 8.45 4.70 1.88 0.00 0.00 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.42 0.92 0.00 0.00 11 E 8.89 5.48 0.00 1.80 1.85 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 2.25 2.16 0.00 12 M 8.75 4.60 0.00 1.92 1.84 0.00 0.00 0.00 0.00 0.00 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.40 2.20 0.00 13 E 8.60 4.82 0.00 1.98 1.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.28 2.52 0.00 14 F 9.17 4.82 0.00 3.03 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 15 P 0.00 4.35 0.00 2.11 2.18 0.00 3.86 0.00 0.00 3.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.12 2.16 0.00 16 S 7.72 4.87 0.00 3.98 3.99 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 0.00 0.00 0.00 17 E 8.52 4.26 0.00 2.05 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 2.42 2.30 0.00 18 D 8.06 4.41 0.00 2.75 2.63 0.00 0.00 0.00 0.00 0.00 0.00 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 V 7.79 3.51 2.11 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 1.05 0.00 0.00 1.02 0.00 0.00 20 A 7.35 2.93 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 21 K 7.42 3.64 0.00 1.90 1.82 0.00 1.65 0.00 0.00 1.47 0.00 0.00 2.83 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.54 1.57 7.81 22 V 8.16 3.52 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 0.99 0.00 0.00 0.94 0.00 0.00 23 V 7.64 3.54 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 1.17 0.00 0.00 0.93 0.00 0.00 24 Y 8.17 3.98 0.00 3.04 3.03 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 0.00 0.00 0.00 25 E 8.30 4.25 0.00 2.37 2.22 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 2.64 2.52 0.00 26 A 8.01 4.02 1.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 V 8.09 3.60 2.55 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 1.35 0.00 0.00 1.20 0.00 0.00 28 L 8.61 3.80 0.00 0.85 1.40 0.68 0.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.28 0.00 0.00 0.00 0.00 0.00 0.00 29 Y 7.93 3.93 0.00 3.19 2.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 E 7.41 3.62 0.00 1.16 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 1.84 1.47 0.00 31 H 8.38 4.03 0.00 3.46 3.70 0.00 5.75 0.00 0.00 0.00 0.00 7.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 L 7.84 4.21 0.00 1.64 1.69 0.73 0.69 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 33 S 7.45 4.35 0.00 4.01 3.90 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 0.00 0.00 0.00 34 V 7.20 3.64 2.39 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 0.95 0.00 0.00 1.19 0.00 0.00 35 P 0.00 4.51 0.00 2.46 2.25 0.00 3.83 0.00 0.00 3.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.14 2.19 0.00 36 Y 7.98 4.69 0.00 2.92 2.92 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 37 R 7.99 4.70 0.00 1.79 2.13 0.00 3.35 0.00 0.00 3.58 7.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.54 0.00 38 R 8.19 4.20 0.00 1.96 2.14 0.00 3.26 0.00 0.00 3.28 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.58 0.00 39 S 7.37 4.67 0.00 4.14 3.82 0.00 0.00 0.00 0.00 0.00 0.00 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 E 8.69 4.55 0.00 2.02 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 2.29 2.34 0.00 41 I 8.33 4.84 1.64 0.00 0.00 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.77 0.31 0.21 0.00 0.00 42 D 8.78 4.90 0.00 2.81 2.55 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 43 F 8.99 5.44 0.00 3.23 2.91 0.00 0.00 0.00 0.00 0.00 0.00 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 K 9.56 4.87 0.00 1.84 1.68 0.00 1.72 0.00 0.00 1.80 0.00 0.00 3.03 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.46 1.52 7.81 45 L 8.32 4.86 0.00 0.46 1.05 0.50 0.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.37 0.00 0.00 0.00 0.00 0.00 0.00 46 E 9.03 4.71 0.00 2.02 1.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.25 2.28 0.00 47 G 9.49 3.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 K 9.04 4.74 0.00 2.09 2.15 0.00 1.73 0.00 0.00 1.80 0.00 0.00 2.80 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.44 1.47 7.81 49 K 7.61 5.47 0.00 1.91 1.73 0.00 1.78 0.00 0.00 1.81 0.00 0.00 2.86 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.49 1.42 7.81 50 I 9.04 4.93 2.30 0.00 0.00 1.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.25 1.48 0.00 0.00 51 I 9.28 5.09 1.98 0.00 0.00 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 1.09 1.08 0.00 0.00 52 L 8.84 5.09 0.00 1.53 1.44 0.34 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.04 0.00 0.00 0.00 0.00 0.00 0.00 53 D 8.58 4.66 0.00 2.50 2.55 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 54 I 8.59 4.94 1.79 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 1.03 0.45 0.87 0.00 0.00 55 K 8.85 4.97 0.00 1.65 1.67 0.00 1.62 0.00 0.00 1.65 0.00 0.00 2.83 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.42 1.35 7.81 56 A 8.36 4.96 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 57 T 8.65 3.73 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 1.21 0.00 0.00 58 D 7.67 5.46 0.00 2.76 2.77 0.00 0.00 0.00 0.00 0.00 0.00 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 S 8.44 4.21 0.00 4.06 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 60 S 8.06 4.01 0.00 3.89 3.96 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 61 A 9.39 3.94 1.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 L 7.61 3.85 0.00 1.69 1.84 0.88 1.02 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 63 R 8.12 3.94 0.00 2.07 2.10 0.00 3.13 0.00 0.00 3.15 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.63 0.00 64 G 8.00 3.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 T 7.65 3.85 4.33 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 1.19 0.00 0.00 66 V 7.71 3.50 2.20 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 0.92 0.00 0.00 0.88 0.00 0.00 67 N 7.92 4.10 0.00 2.87 2.76 0.00 0.00 7.09 7.58 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 68 S 7.54 3.35 0.00 3.41 2.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 Y 7.66 3.77 0.00 2.91 2.95 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 0.00 0.00 0.00 0.00 70 L 8.44 4.11 0.00 1.78 1.71 0.91 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 0.00 0.00 0.00 0.00 0.00 0.00 71 R 8.08 4.19 0.00 1.94 1.72 0.00 3.02 0.00 0.00 3.14 7.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.62 0.00 72 W 8.06 4.50 0.00 3.64 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 73 I 8.19 3.94 2.04 0.00 0.00 1.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 1.40 1.21 0.00 0.00 74 K 7.89 4.01 0.00 1.94 1.86 0.00 1.67 0.00 0.00 1.68 0.00 0.00 3.16 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.66 1.50 7.81 75 A 7.54 4.03 1.54 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 0.00 0.00 76 A 8.73 3.76 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 77 I 8.10 3.62 2.00 0.00 0.00 1.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.83 1.33 1.00 0.00 0.00 78 D 7.99 4.40 0.00 2.92 2.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 V 7.55 3.75 2.22 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 0.84 0.00 0.00 0.97 0.00 0.00 80 I 7.85 3.82 2.10 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 1.65 0.81 0.94 0.00 0.00 81 E 8.03 4.41 0.00 1.98 1.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.31 2.53 0.00