NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4443 8.3049 120.3495 54.9066 34.1774 175.0378 2 L 4.6591 7.5446 115.6941 51.1885 45.7485 174.6612 3 S 4.3990 8.2950 114.8212 57.0540 65.0137 172.6756 4 E 4.6188 8.6278 123.9520 54.1242 31.2391 175.9878 5 Q 4.5539 8.4639 121.5866 55.7790 30.3387 175.0667 6 K 4.7304 8.7904 118.6969 54.5569 37.0597 175.3310 7 E 4.4174 8.5612 121.0023 55.8997 30.7269 175.5077 8 I 4.5710 8.5168 123.5536 59.0995 41.2779 173.9120 9 A 5.2117 8.3338 128.3652 50.4973 21.6960 174.9943 10 M 4.7209 9.1145 118.9668 54.6787 35.4062 173.6119 11 Q 4.9900 8.3304 116.6916 54.5578 31.2750 175.2455 12 V 4.7040 7.8331 119.7739 61.1670 33.2438 174.5141 13 S 4.7181 8.9567 119.2624 57.9126 64.5173 174.9224 14 G 4.0823 9.4571 114.8196 45.2759 0.0000 173.6689 15 M 4.0513 8.0165 116.8232 56.3502 31.4457 177.0909 16 T 4.6184 8.4035 115.1749 61.7845 70.2196 174.7626 17 C 3.4367 7.9973 126.1662 60.5638 32.1017 174.1618 18 A 3.5777 9.5596 112.1216 53.4461 15.3666 176.0524 19 A 3.7861 7.7369 120.6203 53.2134 17.0588 179.8792 20 C 4.1379 8.4052 117.2095 64.2631 28.1164 175.9091 21 A 3.6708 7.8428 121.4691 54.8935 17.9388 179.2634 22 A 3.8800 7.8904 118.8216 55.4120 18.4196 179.6851 23 R 3.8253 8.1799 116.7625 59.7314 30.0648 178.8072 24 I 3.5827 7.7104 119.3938 65.0328 37.0714 178.0495 25 E 3.9460 8.5593 119.8349 59.0953 29.3010 178.9437 26 K 4.0599 8.3909 118.5951 59.1670 32.3259 178.9000 27 G 3.9443 8.3321 106.3311 48.1860 0.0000 175.7537 28 L 4.0400 7.6247 121.8968 56.9487 41.3743 179.3372 29 K 4.1965 8.2154 119.1439 59.0289 32.1103 178.3262 30 R 4.1358 7.8359 116.8019 57.3569 30.7192 176.5935 31 M 4.1619 8.0130 120.8098 53.7997 32.5609 173.7456 32 P 4.4988 0.0000 0.0000 67.0603 30.8261 175.0234 33 G 3.9713 9.2024 112.8538 45.8872 0.0000 173.0746 34 V 4.2962 7.6817 120.6172 62.1618 32.0113 174.7860 35 T 4.5328 8.8035 109.3088 62.8851 70.2599 173.4435 36 D 4.9253 7.8515 120.6961 51.7945 45.4447 172.9012 37 A 5.1406 8.4663 123.2110 50.2798 22.2002 175.3746 38 N 4.9265 9.4913 119.9006 51.4369 42.4227 174.1981 39 V 4.1363 8.4288 124.1585 60.5943 32.8830 176.2027 40 N 4.9965 8.8682 120.7223 52.1129 38.6809 174.9682 41 L 3.9812 7.7102 120.4361 56.8656 42.5832 179.5105 42 A 4.0682 8.0405 120.5924 54.6401 18.3587 177.9164 43 T 4.6019 7.7674 111.0150 62.4332 70.1395 173.5489 44 E 3.8739 8.3669 119.6050 57.6575 28.0212 174.3563 45 T 5.1617 7.4697 111.7412 61.8714 73.5973 173.6609 46 V 4.7592 8.9400 122.3952 60.0211 35.3787 173.6768 47 N 5.5370 9.2621 121.8365 51.8838 41.7867 173.5603 48 V 4.9327 8.8500 124.5858 60.2113 35.4553 173.8575 49 I 4.7661 8.9174 125.2192 59.9012 39.2129 174.3860 50 Y 5.2347 8.3382 124.0086 56.0810 42.3332 172.8803 51 D 5.1752 9.2836 120.5679 51.8212 42.5239 175.1230 52 P 5.1096 0.0000 0.0000 63.4576 31.4200 177.0808 53 A 4.1979 8.9621 123.6124 55.1342 18.9220 178.7629 54 E 4.3734 8.2375 112.6095 57.8096 31.0566 176.6231 55 T 4.4215 8.0765 115.9527 61.5737 70.7434 173.9179 56 G 3.7947 7.9941 113.1112 43.2858 0.0000 173.0525 57 T 3.6908 8.5256 112.1087 65.3624 67.1083 174.8655 58 A 3.8959 8.1247 121.6244 55.7306 18.2735 179.4274 59 A 4.0181 7.7541 117.9423 55.0235 18.5985 179.5324 60 I 3.5557 7.7256 118.4027 64.6549 37.2228 178.1835 61 Q 3.9491 8.5017 118.9545 59.2747 28.1600 178.8590 62 E 3.8736 7.6546 118.6711 59.6806 29.5922 179.3821 63 K 4.0050 8.1697 117.9115 59.4214 32.1291 179.2074 64 I 3.7223 8.2441 120.4891 64.6820 37.0883 177.9396 65 E 4.4822 8.5736 120.7704 58.9420 29.1405 179.6091 66 K 4.0162 7.5079 117.2282 59.3056 32.3457 178.5368 67 L 4.2483 8.2956 119.0044 56.2235 41.5094 177.9445 68 G 3.8851 9.0555 106.7311 45.3278 0.0000 172.2120 69 Y 5.0342 8.1188 115.7516 56.3385 43.5388 173.6307 70 H 5.3610 8.6071 114.3543 53.9312 31.3211 173.5222 71 V 4.4473 8.5498 121.8686 61.0410 33.3793 175.7859 72 V 4.2139 8.5882 116.2317 59.4192 33.6362 176.4398 73 I 4.2919 8.1307 130.3611 59.9398 35.5785 174.7606 74 E 4.5428 7.4592 122.1875 54.7306 31.7943 173.5785 75 G 4.1139 8.2669 112.5882 44.0246 0.0000 174.1343 76 R 4.0999 7.7458 124.6575 56.2932 30.0412 174.6050 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 M 8.30 4.44 0.00 1.98 2.16 0.00 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.48 2.63 0.00 2 L 7.54 4.66 0.00 1.67 1.50 0.92 0.49 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 3 S 8.30 4.40 0.00 4.13 3.84 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 4 E 8.63 4.62 0.00 2.05 1.96 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 2.16 2.25 0.00 5 Q 8.46 4.55 0.00 2.15 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.83 6.82 0.00 0.00 0.00 0.00 0.00 2.30 2.36 0.00 6 K 8.79 4.73 0.00 1.51 1.48 0.00 1.60 0.00 0.00 1.61 0.00 0.00 2.82 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.29 1.48 7.81 7 E 8.56 4.42 0.00 2.03 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 2.17 2.21 0.00 8 I 8.52 4.57 1.78 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 1.29 1.62 1.10 0.00 0.00 9 A 8.33 5.21 1.16 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 0.00 0.00 10 M 9.11 4.72 0.00 2.07 2.33 0.00 0.00 0.00 0.00 0.00 2.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.50 2.54 0.00 11 Q 8.33 4.99 0.00 2.11 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.53 7.02 0.00 0.00 0.00 0.00 0.00 2.29 2.32 0.00 12 V 7.83 4.70 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 0.64 0.00 0.00 0.88 0.00 0.00 13 S 8.96 4.72 0.00 3.77 3.70 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 14 G 9.46 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 0.00 0.00 0.00 15 M 8.02 4.05 0.00 2.04 2.08 0.00 0.00 0.00 0.00 0.00 2.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.55 2.51 0.00 16 T 8.40 4.62 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 1.33 0.00 0.00 17 C 8.00 3.44 0.00 3.10 2.57 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 18 A 9.56 3.58 1.35 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 0.00 0.00 0.00 0.00 0.00 0.00 19 A 7.74 3.79 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 20 C 8.41 4.14 0.00 3.01 3.00 0.00 0.00 0.00 0.00 0.00 0.00 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 A 7.84 3.67 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 A 7.89 3.88 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 23 R 8.18 3.83 0.00 1.98 2.01 0.00 3.35 0.00 0.00 3.18 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 1.86 0.00 24 I 7.71 3.58 1.81 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.72 0.30 0.81 0.00 0.00 25 E 8.56 3.95 0.00 2.14 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 2.40 0.00 26 K 8.39 4.06 0.00 1.95 1.87 0.00 1.79 0.00 0.00 1.71 0.00 0.00 3.03 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.53 1.60 7.81 27 G 8.33 3.94 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 0.00 0.00 0.00 0.00 0.00 0.00 28 L 7.62 4.04 0.00 1.82 1.75 1.02 0.83 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 29 K 8.22 4.20 0.00 1.73 2.01 0.00 1.80 0.00 0.00 1.71 0.00 0.00 3.03 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.46 1.50 7.81 30 R 7.84 4.14 0.00 2.01 1.97 0.00 3.26 0.00 0.00 3.23 7.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.71 0.00 31 M 8.01 4.16 0.00 1.96 2.08 0.00 0.00 0.00 0.00 0.00 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.59 2.61 0.00 32 P 0.00 4.50 0.00 2.17 2.11 0.00 3.73 0.00 0.00 3.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.97 1.96 0.00 33 G 9.20 3.97 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 0.00 0.00 0.00 34 V 7.68 4.30 2.18 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 0.95 0.00 0.00 1.08 0.00 0.00 35 T 8.80 4.53 4.25 0.00 0.00 0.00 0.00 0.00 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 36 D 7.85 4.93 0.00 2.69 2.47 0.00 0.00 0.00 0.00 0.00 0.00 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 A 8.47 5.14 1.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 N 9.49 4.93 0.00 2.53 2.68 0.00 0.00 6.39 7.70 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 39 V 8.43 4.14 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 0.60 0.00 0.00 0.89 0.00 0.00 40 N 8.87 5.00 0.00 2.70 2.76 0.00 0.00 7.07 6.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 L 7.71 3.98 0.00 1.74 1.69 0.90 0.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 0.00 0.00 0.00 0.00 0.00 0.00 42 A 8.04 4.07 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 43 T 7.77 4.60 4.23 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 1.20 0.00 0.00 44 E 8.37 3.87 0.00 2.12 1.97 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 2.24 2.25 0.00 45 T 7.47 5.16 4.23 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 1.25 0.00 0.00 46 V 8.94 4.76 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 0.75 0.00 0.00 1.04 0.00 0.00 47 N 9.26 5.54 0.00 2.78 2.75 0.00 0.00 6.66 7.28 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 48 V 8.85 4.93 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 1.15 0.00 0.00 1.11 0.00 0.00 49 I 8.92 4.77 1.84 0.00 0.00 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 0.65 0.84 0.00 0.00 50 Y 8.34 5.23 0.00 3.03 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 51 D 9.28 5.18 0.00 2.76 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 52 P 0.00 5.11 0.00 2.28 2.28 0.00 3.55 0.00 0.00 4.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 1.98 0.00 53 A 8.96 4.20 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 54 E 8.24 4.37 0.00 1.97 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 2.24 2.32 0.00 55 T 8.08 4.42 4.35 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 0.00 0.00 0.00 0.86 0.00 0.00 56 G 7.99 3.79 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 0.00 0.00 0.00 57 T 8.53 3.69 4.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.23 0.00 0.00 58 A 8.12 3.90 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 59 A 7.75 4.02 1.24 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 0.00 0.00 0.00 60 I 7.73 3.56 1.95 0.00 0.00 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 0.38 0.91 0.00 0.00 61 Q 8.50 3.95 0.00 2.07 2.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.66 0.00 0.00 0.00 0.00 0.00 2.40 2.46 0.00 62 E 7.65 3.87 0.00 2.26 2.06 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 2.31 2.53 0.00 63 K 8.17 4.01 0.00 1.88 1.84 0.00 1.62 0.00 0.00 1.64 0.00 0.00 3.08 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.45 1.53 7.81 64 I 8.24 3.72 2.03 0.00 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.48 1.06 0.00 0.00 65 E 8.57 4.48 0.00 2.14 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 2.50 2.36 0.00 66 K 7.51 4.02 0.00 1.79 1.94 0.00 1.82 0.00 0.00 1.71 0.00 0.00 3.05 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.46 1.49 7.81 67 L 8.30 4.25 0.00 1.95 1.94 0.97 1.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 0.00 0.00 0.00 0.00 0.00 0.00 68 G 9.06 3.89 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 0.00 0.00 0.00 69 Y 8.12 5.03 0.00 2.88 3.02 0.00 0.00 0.00 0.00 0.00 0.00 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 H 8.61 5.36 0.00 3.40 3.39 0.00 5.45 0.00 0.00 0.00 0.00 6.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 V 8.55 4.45 2.09 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 0.74 0.00 0.00 0.98 0.00 0.00 72 V 8.59 4.21 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 0.97 0.00 0.00 0.91 0.00 0.00 73 I 8.13 4.29 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 1.32 0.77 0.93 0.00 0.00 74 E 7.46 4.54 0.00 1.91 1.96 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 2.20 2.28 0.00 75 G 8.27 4.11 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 0.00 0.00 0.00 76 R 7.75 4.10 0.00 1.72 1.73 0.00 3.27 0.00 0.00 3.26 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 1.51 0.00