NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 A 4.1935 8.2493 123.5846 53.0329 18.9494 177.0952 2 E 3.2972 8.3365 117.9291 55.6523 30.8916 171.5675 3 I 4.6164 7.9985 110.8174 60.1899 41.2298 174.2436 4 E 4.6699 8.6453 119.4755 54.6227 32.0141 176.4655 5 V 3.8508 8.1581 124.6501 63.1298 32.3967 176.2059 6 G 3.9423 8.9645 111.6491 44.8554 0.0000 173.2931 7 R 4.5647 7.6815 119.8228 54.9195 32.6944 174.9368 8 V 4.4927 8.1664 121.3573 62.3842 33.1464 174.6241 9 Y 4.5035 8.8115 122.5007 56.4596 42.0446 174.8462 10 T 4.3997 8.7695 121.2147 63.1267 68.9592 174.4473 11 G 3.9199 9.0588 116.0475 45.5097 0.0000 171.8033 12 K 4.8188 8.8837 126.2533 55.3034 33.4820 176.4964 13 V 4.4304 8.1608 123.5514 62.5068 32.2342 176.0434 14 T 4.5093 8.2640 116.1777 60.6659 70.1749 173.7322 15 R 4.5382 7.4752 118.7386 56.3776 34.0557 173.2365 16 I 4.9771 8.2091 121.1708 59.9587 41.7278 174.7565 17 V 3.9200 7.9376 115.9749 59.2480 35.3407 176.4526 18 D 4.1378 8.3077 122.8203 57.1816 41.1377 177.0438 19 F 4.7865 7.1500 111.8779 54.5936 39.1765 176.6833 20 G 3.7234 6.0919 109.1204 46.6770 0.0000 171.7787 21 A 4.9833 8.1135 122.0793 50.8241 22.9862 176.1576 22 F 5.5167 8.7356 119.2627 56.3340 41.8174 175.1964 23 V 4.7967 8.6224 119.0280 61.8801 35.6689 173.1746 24 A 5.2122 9.0350 124.7111 50.3227 22.5709 176.8031 25 I 4.2910 8.5833 112.1927 59.5468 38.6943 174.1055 26 G 3.9683 8.6566 114.3180 46.4828 0.0000 174.0733 27 G 3.9588 8.8441 108.7831 44.4914 0.0000 174.3365 28 G 4.1480 8.3281 106.2931 45.0728 0.0000 173.8326 29 K 4.6758 7.9243 118.4931 54.4344 35.6729 174.7601 30 E 5.0909 8.5586 120.3524 54.8304 33.9164 175.1319 31 G 4.2326 8.5327 108.8765 44.8683 0.0000 171.7413 32 L 4.8977 8.1264 120.9433 53.3127 44.8682 177.4207 33 V 4.2206 8.3327 130.6269 61.2838 29.5857 174.5435 34 H 4.6405 8.3475 123.4557 56.2510 31.0286 175.0388 35 I 3.5784 8.2468 123.2191 64.4867 37.6431 177.7462 36 S 4.5736 7.7452 113.9520 58.5088 63.2264 174.8750 37 Q 4.7281 7.8397 115.1046 55.3051 31.4624 174.6712 38 I 4.0287 8.1176 116.4388 60.9712 38.6338 177.5451 39 A 4.8577 8.4251 124.2865 50.3670 22.9490 176.9181 40 D 4.5134 8.8957 119.1372 57.4784 41.0263 178.6671 41 K 4.1033 7.8385 117.0715 55.8422 32.6211 176.7633 42 R 3.8158 8.5644 121.9004 56.9958 30.5753 178.0874 43 V 4.0798 7.8202 127.5146 61.0761 30.7248 176.2853 44 E 3.8110 7.9497 121.7678 58.5210 30.0455 176.3947 45 K 4.4925 7.8453 118.4142 54.4464 33.4106 177.1517 46 V 3.7120 8.2685 124.8293 65.4179 31.8002 177.2664 47 T 4.3750 7.8506 107.2878 62.5682 69.0095 174.5944 48 D 4.6228 7.8383 122.5783 56.5234 41.7619 177.3192 49 Y 4.1437 8.3276 114.8403 58.9940 38.6459 175.5273 50 L 4.7529 7.9551 119.4427 52.9558 43.6370 175.6857 51 Q 4.4653 8.1806 122.4438 54.2994 32.1577 174.1224 52 M 4.5959 8.4489 123.9042 57.9407 30.3603 174.5812 53 G 3.4850 7.5659 115.4678 45.2512 0.0000 172.1946 54 Q 4.2453 8.3187 121.7704 55.6153 29.9128 174.8824 55 E 4.7820 8.8280 123.9398 54.8581 31.1738 175.7680 56 V 4.6978 8.5351 118.1012 58.5847 35.6850 173.4995 57 P 4.8028 0.0000 0.0000 63.1407 33.1657 175.5905 58 V 4.9316 8.7207 114.2358 60.3757 37.0722 173.6670 59 K 4.8607 8.8066 119.4499 54.7485 35.7838 176.0329 60 V 3.9936 8.3565 125.6884 63.1084 29.7224 174.9180 61 L 4.0894 8.8070 129.1470 56.0032 42.9628 176.6128 62 E 5.3519 7.1232 115.9669 55.1917 31.1749 175.8231 63 V 4.4186 7.4633 119.8157 61.2755 33.0061 174.3687 64 D 4.6155 8.3443 128.3957 53.2000 39.9154 176.8384 65 R 4.1984 8.3881 116.5564 57.9283 29.9108 177.0724 66 Q 4.2805 8.4919 117.7596 54.9944 28.7568 176.2549 67 G 4.4927 7.5542 105.6319 46.6830 0.0000 175.1959 68 R 4.2206 7.3681 119.9822 53.6131 28.9092 173.6199 69 I 3.4348 7.9808 121.4099 61.5597 38.1555 175.8328 70 R 4.2943 8.8168 128.1544 55.0343 29.8905 176.0015 71 L 4.7719 8.1596 123.2564 53.7784 43.7542 176.6967 72 S 4.6628 8.5924 117.8850 56.5244 65.1037 173.7896 73 I 3.7381 8.4135 125.9953 63.0177 37.3234 174.7227 74 K 3.9916 9.1469 126.8971 57.8529 30.9143 178.7627 75 E 4.7096 8.6170 123.0020 55.1738 31.5445 175.1236 76 A 4.1884 8.1440 126.4503 52.5774 18.4525 178.0720 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 A 8.25 4.19 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 2 E 8.34 3.30 0.00 2.25 2.02 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 2.22 2.38 0.00 3 I 8.00 4.62 2.10 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 1.35 1.11 1.08 0.00 0.00 4 E 8.65 4.67 0.00 1.94 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 2.20 2.27 0.00 5 V 8.16 3.85 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 0.91 0.00 0.00 0.88 0.00 0.00 6 G 8.96 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 7 R 7.68 4.56 0.00 2.00 2.07 0.00 3.17 0.00 0.00 3.17 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 1.61 0.00 8 V 8.17 4.49 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 1.05 0.00 0.00 0.96 0.00 0.00 9 Y 8.81 4.50 0.00 2.95 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 10 T 8.77 4.40 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 1.28 0.00 0.00 11 G 9.06 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 12 K 8.88 4.82 0.00 1.76 1.75 0.00 1.68 0.00 0.00 1.59 0.00 0.00 2.78 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.45 1.54 7.81 13 V 8.16 4.43 2.23 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 0.95 0.00 0.00 1.06 0.00 0.00 14 T 8.26 4.51 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 1.32 0.00 0.00 15 R 7.48 4.54 0.00 1.93 1.93 0.00 3.14 0.00 0.00 3.43 7.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.54 0.00 16 I 8.21 4.98 1.76 0.00 0.00 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.55 0.84 0.00 0.00 17 V 7.94 3.92 0.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.45 0.00 0.00 -0.74 0.00 0.00 18 D 8.31 4.14 0.00 2.51 2.67 0.00 0.00 0.00 0.00 0.00 0.00 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 F 7.15 4.79 0.00 3.20 3.19 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 20 G 6.09 3.72 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 A 8.11 4.98 1.26 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 0.00 0.00 0.00 22 F 8.74 5.52 0.00 2.83 2.94 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 23 V 8.62 4.80 2.19 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 1.09 0.00 0.00 1.02 0.00 0.00 24 A 9.03 5.21 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 25 I 8.58 4.29 2.10 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 1.28 0.88 1.13 0.00 0.00 26 G 8.66 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 27 G 8.84 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 0.00 0.00 0.00 28 G 8.33 4.15 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 0.00 0.00 0.00 0.00 0.00 0.00 29 K 7.92 4.68 0.00 1.79 1.61 0.00 1.62 0.00 0.00 1.81 0.00 0.00 2.95 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.41 1.45 7.81 30 E 8.56 5.09 0.00 1.74 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 2.20 2.27 0.00 31 G 8.53 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 0.00 0.00 0.00 0.00 32 L 8.13 4.90 0.00 1.41 1.46 -0.24 1.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.90 0.00 0.00 0.00 0.00 0.00 0.00 33 V 8.33 4.22 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 1.02 0.00 0.00 0.99 0.00 0.00 34 H 8.35 4.64 0.00 3.36 3.27 0.00 5.77 0.00 0.00 0.00 0.00 6.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 I 8.25 3.58 1.86 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.39 0.75 0.80 0.00 0.00 36 S 7.75 4.57 0.00 3.95 3.87 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 37 Q 7.84 4.73 0.00 2.21 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5.38 6.79 0.00 0.00 0.00 0.00 0.00 2.33 2.49 0.00 38 I 8.12 4.03 1.49 0.00 0.00 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.07 0.42 0.48 0.00 0.00 39 A 8.43 4.86 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 0.00 0.00 0.00 0.00 0.00 40 D 8.90 4.51 0.00 2.69 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 41 K 7.84 4.10 0.00 1.91 1.85 0.00 1.84 0.00 0.00 1.89 0.00 0.00 3.09 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.51 1.52 7.81 42 R 8.56 3.82 0.00 1.81 1.89 0.00 3.19 0.00 0.00 3.16 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.62 0.00 43 V 7.82 4.08 1.63 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 0.60 0.00 0.00 -1.11 0.00 0.00 44 E 7.95 3.81 0.00 1.96 2.02 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 2.30 2.32 0.00 45 K 7.85 4.49 0.00 1.91 2.00 0.00 2.01 0.00 0.00 1.57 0.00 0.00 2.89 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.37 1.50 7.81 46 V 8.27 3.71 2.10 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 0.94 0.00 0.00 0.93 0.00 0.00 47 T 7.85 4.38 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 1.16 0.00 0.00 48 D 7.84 4.62 0.00 3.02 2.72 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 0.00 0.00 0.00 0.00 49 Y 8.33 4.14 0.00 2.91 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 50 L 7.96 4.75 0.00 1.92 1.61 1.02 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 0.00 0.00 0.00 0.00 0.00 0.00 51 Q 8.18 4.47 0.00 2.01 1.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.99 7.08 0.00 0.00 0.00 0.00 0.00 2.30 2.35 0.00 52 M 8.45 4.60 0.00 2.05 2.04 0.00 0.00 0.00 0.00 0.00 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.60 2.54 0.00 53 G 7.57 3.48 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 Q 8.32 4.25 0.00 2.17 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.35 6.71 0.00 0.00 0.00 0.00 0.00 2.37 2.48 0.00 55 E 8.83 4.78 0.00 1.84 1.89 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 2.24 2.42 0.00 56 V 8.54 4.70 2.12 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 0.73 0.00 0.00 1.03 0.00 0.00 57 P 0.00 4.80 0.00 2.14 2.18 0.00 3.67 0.00 0.00 3.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.09 2.01 0.00 58 V 8.72 4.93 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 1.03 0.00 0.00 1.06 0.00 0.00 59 K 8.81 4.86 0.00 1.65 1.68 0.00 1.73 0.00 0.00 1.62 0.00 0.00 2.82 0.00 0.00 3.13 0.00 0.00 0.00 0.00 1.40 1.53 7.81 60 V 8.36 3.99 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 0.65 0.00 0.00 0.60 0.00 0.00 61 L 8.81 4.09 0.00 1.65 1.76 0.92 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 0.00 0.00 0.00 0.00 0.00 0.00 62 E 7.12 5.35 0.00 2.15 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 2.15 2.00 0.00 63 V 7.46 4.42 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 0.74 0.00 0.00 0.84 0.00 0.00 64 D 8.34 4.62 0.00 2.92 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 65 R 8.39 4.20 0.00 1.81 2.00 0.00 3.18 0.00 0.00 3.21 7.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.63 0.00 66 Q 8.49 4.28 0.00 2.36 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.02 6.21 0.00 0.00 0.00 0.00 0.00 2.31 2.27 0.00 67 G 7.55 4.49 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 0.00 68 R 7.37 4.22 0.00 1.79 1.83 0.00 3.28 0.00 0.00 3.15 7.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 1.69 0.00 69 I 7.98 3.43 1.99 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 1.23 0.38 0.77 0.00 0.00 70 R 8.82 4.29 0.00 1.93 1.85 0.00 3.25 0.00 0.00 3.13 7.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 1.70 0.00 71 L 8.16 4.77 0.00 1.51 1.58 0.91 0.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 0.00 0.00 0.00 0.00 0.00 0.00 72 S 8.59 4.66 0.00 3.94 3.78 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 0.00 0.00 0.00 0.00 73 I 8.41 3.74 1.90 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 1.39 0.51 0.97 0.00 0.00 74 K 9.15 3.99 0.00 1.94 1.63 0.00 1.76 0.00 0.00 1.72 0.00 0.00 3.00 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.50 1.58 7.81 75 E 8.62 4.71 0.00 1.94 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 2.26 2.33 0.00 76 A 8.14 4.19 1.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00