NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 4 M 4.3623 8.1633 120.3323 55.0214 33.6719 175.6271 5 R 3.7079 8.1169 117.3592 58.3815 29.7971 177.3572 6 S 4.2186 7.2026 110.1481 58.7886 62.6525 174.7939 7 E 3.8757 7.6164 121.5420 58.6007 29.0409 177.4564 8 F 4.2372 7.2794 116.1650 57.3515 39.7275 175.8670 9 A 4.0753 8.9669 125.4311 55.2791 18.0060 179.0269 10 S 4.5870 8.2000 107.5589 57.7584 64.6897 175.4720 11 G 4.3171 8.0125 107.4492 46.9507 0.0000 175.3163 12 N 4.4398 7.9760 117.2607 56.4090 38.4922 177.1866 13 T 3.6509 7.7107 116.9248 66.2647 68.2706 175.9191 14 Y 4.2052 7.5639 121.6354 60.7088 38.9196 177.6884 15 A 3.7457 8.1307 121.2311 54.9793 18.3150 179.3106 16 L 3.5247 7.5479 118.7382 58.1721 42.2204 178.2992 17 Y 3.9592 8.0892 119.8246 60.9227 38.6692 178.6053 18 V 3.3396 7.7622 113.2670 64.3296 31.4291 178.4125 19 R 3.1723 6.9029 117.1110 59.3203 29.6977 177.6958 20 D 4.2640 7.3224 116.4612 57.4304 41.3052 177.8114 21 T 4.2448 6.8667 113.9149 64.6329 69.5143 175.9971 22 L 3.7795 8.0567 121.4802 53.3860 40.6543 176.1480 23 Q 4.3703 6.9622 122.0961 52.6841 31.1638 173.3282 24 P 4.8857 0.0000 0.0000 65.7990 31.3027 175.8429 25 G 3.8610 8.6376 112.2009 45.6524 0.0000 173.4018 26 M 4.1777 8.4501 122.0861 54.9079 32.9440 176.2103 27 R 4.5965 8.1321 121.9399 56.4452 31.8474 175.5197 28 V 5.1203 9.2368 117.0092 59.6738 36.6640 174.3118 29 R 5.2586 9.3892 122.9486 54.7474 33.4958 174.2855 30 M 4.6306 9.7242 127.3765 55.4889 32.2044 176.0923 31 L 4.3893 8.6898 129.5715 56.2816 43.0692 175.9346 32 D 5.0644 8.0455 116.5333 52.2098 44.5523 174.3592 33 D 4.8219 8.4276 122.6238 53.0784 43.3106 174.9690 34 Y 4.9006 8.8369 126.5621 57.6828 42.6352 174.0027 35 E 3.3587 8.1444 128.3255 57.5618 28.1509 177.7534 36 E 3.8981 8.5015 127.5167 59.4462 29.7200 176.7855 37 I 3.8751 6.9534 119.7393 59.9248 38.5477 174.9183 38 S 5.6879 7.9160 117.7175 55.1679 65.9081 173.6185 39 A 4.2124 8.4364 126.3291 53.7733 18.4253 178.0353 40 G 4.0262 8.9578 112.0026 44.9315 0.0000 173.6720 41 D 4.4924 7.8448 120.3227 54.5058 42.3950 174.8987 42 E 5.4042 8.7618 123.2237 55.2842 33.7500 175.4183 43 G 3.9124 9.0791 108.4275 45.9970 0.0000 171.1876 44 E 5.0590 8.7786 120.0795 54.0900 33.4091 175.4804 45 F 4.4787 9.0994 128.4003 57.9928 39.8562 176.0188 46 R 4.1692 8.1308 125.7639 57.9527 30.8575 176.5038 47 Q 4.6230 6.9141 114.1137 55.6193 32.2707 172.4618 48 S 4.9226 8.5161 113.5285 56.9473 67.1333 173.2190 49 N 4.6748 8.6882 117.6052 51.3227 38.9827 175.8808 50 N 5.0477 8.6328 126.9114 50.9231 37.1578 174.7980 51 G 4.8552 6.9287 118.3277 45.9811 0.0000 171.1695 52 V 4.6484 7.4278 112.0688 58.3020 35.5149 173.6164 53 P 4.9125 0.0000 0.0000 65.7337 32.1368 174.8352 54 P 4.5912 0.0000 0.0000 63.0013 32.0259 175.6989 55 V 4.3704 7.9937 122.1039 59.5666 35.0157 174.5465 56 Q 4.3849 8.7091 125.9829 55.0136 29.8620 174.2505 57 V 4.3391 8.2957 127.0615 60.7169 35.1051 173.8844 58 F 4.7878 8.4693 129.7446 56.6513 40.9598 174.2645 59 W 4.7564 8.0838 127.1155 55.4420 29.9453 177.1957 60 E 3.7300 9.3259 127.5391 59.2392 29.3967 178.2567 61 S 4.2789 7.8348 111.9223 61.2667 63.4024 175.7146 62 T 3.9051 7.9074 110.2836 64.2840 68.9909 176.1401 63 G 3.8486 8.5434 109.3034 44.4103 0.0000 172.7200 64 R 4.7642 7.5199 117.2561 54.2016 33.5739 175.0028 65 T 4.7279 8.5384 119.4528 63.3534 69.6742 173.5774 66 Y 4.7313 8.9866 126.0566 55.7562 43.0876 173.8440 67 W 5.2188 7.8376 125.0549 55.6462 29.5192 175.5659 68 V 4.8262 8.0119 128.8993 62.1692 34.6180 173.5952 69 H 4.8734 8.6209 113.9599 53.7915 32.8505 173.8686 70 W 4.5116 8.2692 122.9618 60.3837 29.0194 178.1247 71 H 5.1239 8.7574 111.1837 57.7103 28.4670 175.3398 72 M 4.6948 8.3347 117.6420 55.0384 32.4557 174.7261 73 L 5.0916 8.2022 119.8991 53.7604 43.4672 175.4179 74 E 4.7308 9.5439 125.7016 54.6888 31.4551 174.4710 75 I 4.3711 8.5983 127.8351 60.2435 38.9983 175.2064 76 L 4.9231 8.8382 130.6635 54.6249 42.9142 177.4164 77 G 3.7121 8.2805 108.8104 45.9040 0.0000 173.8308 78 F 3.8303 8.2761 114.9442 58.3869 36.0535 177.6568 79 E 4.2373 8.3571 120.6066 58.8545 29.8084 176.2226 80 E 4.1392 7.5257 123.4176 56.2886 29.6298 175.7612 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 4 M 8.16 4.36 0.00 1.93 1.99 0.00 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.53 2.44 0.00 5 R 8.12 3.71 0.00 1.40 1.84 0.00 3.42 0.00 0.00 3.51 7.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.62 0.00 6 S 7.20 4.22 0.00 3.86 3.75 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 0.00 0.00 0.00 0.00 7 E 7.62 3.88 0.00 2.02 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 2.15 2.16 0.00 8 F 7.28 4.24 0.00 3.29 2.99 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 9 A 8.97 4.08 1.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 S 8.20 4.59 0.00 3.92 3.98 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 11 G 8.01 4.32 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 0.00 12 N 7.98 4.44 0.00 2.82 2.87 0.00 0.00 7.14 7.08 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 13 T 7.71 3.65 2.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.70 0.00 0.00 14 Y 7.56 4.21 0.00 3.38 3.42 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 15 A 8.13 3.75 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 16 L 7.55 3.52 0.00 1.61 1.70 0.77 0.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 0.00 0.00 0.00 0.00 0.00 17 Y 8.09 3.96 0.00 3.05 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 18 V 7.76 3.34 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 0.82 0.00 0.00 19 R 6.90 3.17 0.00 0.67 1.55 0.00 3.24 0.00 0.00 3.19 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.29 1.29 0.00 20 D 7.32 4.26 0.00 2.50 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 21 T 6.87 4.24 3.98 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 1.18 0.00 0.00 22 L 8.06 3.78 0.00 1.44 0.45 0.74 0.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.86 0.00 0.00 0.00 0.00 0.00 0.00 23 Q 6.96 4.37 0.00 1.95 1.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.28 7.13 0.00 0.00 0.00 0.00 0.00 2.30 2.37 0.00 24 P 0.00 4.89 0.00 2.08 2.27 0.00 3.72 0.00 0.00 3.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.12 2.42 0.00 25 G 8.64 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 26 M 8.45 4.18 0.00 1.77 1.82 0.00 0.00 0.00 0.00 0.00 0.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.47 2.44 0.00 27 R 8.13 4.60 0.00 2.35 2.04 0.00 3.08 0.00 0.00 3.22 7.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.84 0.00 28 V 9.24 5.12 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 0.85 0.00 0.00 0.64 0.00 0.00 29 R 9.39 5.26 0.00 1.94 1.86 0.00 3.16 0.00 0.00 3.17 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.77 0.00 30 M 9.72 4.63 0.00 1.86 0.77 0.00 0.00 0.00 0.00 0.00 2.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.64 2.01 0.00 31 L 8.69 4.39 0.00 1.81 1.92 0.97 1.25 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 32 D 8.05 5.06 0.00 2.67 2.48 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 33 D 8.43 4.82 0.00 2.84 2.50 0.00 0.00 0.00 0.00 0.00 0.00 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 Y 8.84 4.90 0.00 2.99 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 35 E 8.14 3.36 0.00 1.52 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 1.47 1.58 0.00 36 E 8.50 3.90 0.00 1.57 1.80 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 2.19 2.17 0.00 37 I 6.95 3.88 1.49 0.00 0.00 0.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.17 0.25 -0.13 0.00 0.00 38 S 7.92 5.69 0.00 3.68 3.60 0.00 0.00 0.00 0.00 0.00 0.00 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 A 8.44 4.21 1.20 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 0.00 0.00 0.00 0.00 0.00 0.00 40 G 8.96 4.03 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 0.00 0.00 0.00 41 D 7.84 4.49 0.00 2.60 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 0.00 0.00 0.00 42 E 8.76 5.40 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 2.39 2.51 0.00 43 G 9.08 3.91 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 0.00 0.00 0.00 44 E 8.78 5.06 0.00 2.03 1.79 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 2.20 2.23 0.00 45 F 9.10 4.48 0.00 3.08 2.93 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 46 R 8.13 4.17 0.00 1.61 1.81 0.00 3.38 0.00 0.00 3.16 7.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 1.42 0.00 47 Q 6.91 4.62 0.00 2.07 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.38 6.64 0.00 0.00 0.00 0.00 0.00 2.03 2.13 0.00 48 S 8.52 4.92 0.00 4.32 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 49 N 8.69 4.67 0.00 2.87 2.85 0.00 0.00 7.12 7.87 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 50 N 8.63 5.05 0.00 2.74 2.80 0.00 0.00 7.09 7.96 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 51 G 6.93 4.86 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 52 V 7.43 4.65 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 0.87 0.00 0.00 0.95 0.00 0.00 53 P 0.00 4.91 0.00 2.11 2.51 0.00 3.78 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 2.12 2.08 0.00 54 P 0.00 4.59 0.00 2.06 2.02 0.00 3.61 0.00 0.00 3.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 1.84 0.00 55 V 7.99 4.37 0.72 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 0.40 0.00 0.00 0.45 0.00 0.00 56 Q 8.71 4.38 0.00 2.14 2.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.33 5.11 0.00 0.00 0.00 0.00 0.00 2.10 2.03 0.00 57 V 8.30 4.34 1.55 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 -0.45 0.00 0.00 0.61 0.00 0.00 58 F 8.47 4.79 0.00 3.00 2.76 0.00 0.00 0.00 0.00 0.00 0.00 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 W 8.08 4.76 0.00 3.23 3.25 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 0.00 60 E 9.33 3.73 0.00 1.93 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.38 2.33 0.00 61 S 7.83 4.28 0.00 4.01 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 62 T 7.91 3.91 4.16 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 1.10 0.00 0.00 63 G 8.54 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 0.00 0.00 0.00 64 R 7.52 4.76 0.00 1.70 1.81 0.00 3.29 0.00 0.00 3.33 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.51 0.00 65 T 8.54 4.73 4.09 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 0.00 0.00 0.00 1.07 0.00 0.00 66 Y 8.99 4.73 0.00 3.07 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 67 W 7.84 5.22 0.00 3.08 2.75 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 0.00 0.00 0.00 0.00 68 V 8.01 4.83 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 1.39 0.00 0.00 1.49 0.00 0.00 69 H 8.62 4.87 0.00 3.14 3.22 0.00 5.69 0.00 0.00 0.00 0.00 6.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 W 8.27 4.51 0.00 3.58 3.20 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 0.00 0.00 0.00 0.00 71 H 8.76 5.12 0.00 3.49 3.73 0.00 5.68 0.00 0.00 0.00 0.00 6.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 M 8.33 4.69 0.00 1.93 2.29 0.00 0.00 0.00 0.00 0.00 1.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.59 2.58 0.00 73 L 8.20 5.09 0.00 1.94 1.85 0.95 1.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.92 0.00 0.00 0.00 0.00 0.00 0.00 74 E 9.54 4.73 0.00 2.17 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 2.33 2.40 0.00 75 I 8.60 4.37 1.99 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 1.52 0.96 1.08 0.00 0.00 76 L 8.84 4.92 0.00 1.59 1.67 1.02 1.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.83 0.00 0.00 0.00 0.00 0.00 0.00 77 G 8.28 3.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 F 8.28 3.83 0.00 3.29 3.14 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 79 E 8.36 4.24 0.00 2.11 2.13 0.00 0.00 0.00 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 2.31 0.00 80 E 7.53 4.14 0.00 1.95 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 2.32 2.31 0.00