NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 15 S 4.4578 8.3349 115.4204 58.2351 64.2459 172.8880 16 I 4.4075 8.2545 120.3393 59.4523 38.0349 172.6993 17 R 4.6905 9.1954 124.9661 53.9217 32.9695 176.5523 18 L 3.2652 8.1707 122.1278 53.1952 42.6774 175.0690 19 P 4.1526 0.0000 0.0000 62.3180 32.0508 177.4733 20 A 3.8039 8.2200 122.9935 56.1310 18.4923 179.0474 21 H 4.5986 7.8211 107.8243 56.1138 28.8572 175.6386 22 L 4.3275 7.6381 118.8602 54.9253 42.3715 177.7560 23 R 4.3621 7.5992 120.0002 53.4894 28.1882 175.1785 24 L 4.4614 7.5826 116.9499 54.7126 43.1630 174.9708 25 Q 3.6228 8.4303 117.7601 55.9850 29.0574 177.0983 26 P 2.0000 0.0000 0.0000 64.1728 31.3916 178.6204 27 I 3.4727 6.8929 118.0242 63.7693 36.9940 176.1992 28 Y 4.8139 7.3737 116.0658 57.6860 38.4542 175.8381 29 W 4.6754 7.8048 121.9271 56.6201 29.9211 176.1423 30 S 4.9567 10.0266 119.5559 56.7623 65.8551 175.5947 31 R 4.4781 8.3322 121.1787 59.2501 29.8733 178.9379 32 D 4.4443 8.1917 117.7469 57.4859 40.6571 178.7137 33 D 4.1842 7.9264 119.1592 57.0970 40.8255 178.7694 34 V 3.7688 8.1050 118.7013 66.2361 31.6818 177.9502 35 A 4.1134 8.2158 120.3655 55.2450 18.2366 179.4102 36 Q 3.9820 8.0425 117.9948 58.8260 29.0176 178.0547 37 W 4.2735 8.4343 129.9646 60.3981 30.7249 177.9725 38 L 3.5333 8.1416 118.8351 57.7056 40.7436 179.4575 39 K 3.8891 7.8929 118.9633 59.1649 31.9878 178.5943 40 W 4.1420 8.2633 128.4356 59.9595 30.6357 177.9001 41 A 3.3428 8.1297 120.9894 55.0237 17.8163 179.1157 42 E 3.7862 7.9745 117.0486 59.8497 29.1517 179.7074 43 N 4.1702 7.5071 114.6609 56.2165 38.4725 177.1351 44 E 3.3412 7.4909 120.0159 58.5181 29.4939 177.4584 45 F 4.5821 8.0400 114.0863 56.2701 39.4844 175.6499 46 S 3.6454 7.3018 115.1660 59.4593 60.6786 172.3119 47 L 4.4740 7.6168 118.4146 53.3105 43.0529 177.3985 48 R 4.1571 8.2112 116.9607 54.9324 30.2846 174.6820 49 P 4.1642 0.0000 0.0000 63.4032 31.8565 175.4628 50 I 4.4481 8.1996 122.9536 59.1297 39.4134 175.1214 51 D 4.4462 8.5625 124.2027 54.2096 41.3698 177.4337 52 S 4.5399 8.5672 126.0577 58.4483 61.5917 173.6579 53 N 5.0637 7.8517 113.5919 52.2298 38.7812 175.0503 54 T 4.1333 8.1352 108.9486 62.7174 69.9852 175.2151 55 F 4.7138 7.9376 120.4855 56.8576 39.8547 176.6890 56 E 4.4338 7.8892 118.9444 55.7866 27.8091 175.2841 57 M 4.7668 7.4977 117.4815 53.3337 35.0880 173.9303 58 N 5.3796 8.3575 116.4395 50.9021 40.8712 175.8464 59 G 4.3215 8.4604 108.1945 47.5168 0.0000 175.9206 60 K 3.9101 8.0518 119.1779 59.1715 32.2862 178.7673 61 D 4.4806 8.8232 119.5259 57.1967 40.6527 178.2215 62 L 4.0389 8.3571 121.3034 58.4391 41.8379 178.6258 63 L 4.2535 7.9487 115.9441 56.0935 41.6780 178.1168 64 L 4.4405 7.8837 118.5328 54.3514 42.4958 176.8143 65 L 4.3585 7.2743 120.3713 54.6838 42.3150 177.7437 66 T 4.5453 9.2728 114.8832 60.6819 71.3871 175.9480 67 K 3.4122 7.9031 121.4061 59.1919 31.9051 178.3354 68 E 3.9673 8.0236 117.6005 59.6393 29.6227 178.7911 69 D 4.5083 8.2425 119.8529 57.0000 40.7802 178.8515 70 F 4.1019 8.5329 118.4609 60.7015 38.8023 177.8564 71 R 4.2330 8.3389 116.8028 59.4598 29.9026 178.0244 72 Y 4.4510 8.1733 118.8197 61.0160 38.8366 178.3618 73 R 4.1956 7.6383 117.1040 57.7921 30.9037 176.8821 74 S 4.5620 8.9730 115.2599 55.4757 63.2222 172.0506 75 P 4.5538 0.0000 0.0000 65.2559 31.5741 177.7315 76 H 4.7029 8.3618 113.9119 57.7703 29.4376 176.7034 77 S 4.7712 8.2396 113.6156 58.5342 63.8479 176.5388 78 G 4.3070 8.5018 109.9761 48.2129 0.0000 175.5741 79 D 4.4534 8.2092 121.7339 55.3260 39.3764 178.7152 80 V 3.4420 7.9573 120.4199 65.8643 31.5129 177.8046 81 L 3.8314 7.8309 118.1982 58.0497 41.6245 178.6280 82 Y 3.0269 7.7711 119.2673 60.6105 38.5782 178.1844 83 E 3.9668 8.3444 119.1693 58.7246 29.5164 179.0784 84 L 3.9580 8.1030 121.2301 57.9943 42.1376 178.5973 85 L 3.9337 8.4046 120.7060 58.4242 41.9678 179.0037 86 Q 3.7732 7.6339 117.6834 58.9502 28.4385 178.2395 87 H 4.0789 8.3111 119.2311 59.5120 29.7667 177.4093 88 I 3.7417 8.0491 120.5192 64.1001 36.9348 177.9749 89 L 3.9699 7.9098 123.1590 58.7899 42.0825 179.6444 90 K 4.0151 8.1278 122.3546 59.5363 31.5750 179.0520 91 Q 4.4575 7.4062 121.2388 56.7863 28.9149 176.5984 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 15 S 8.33 4.46 0.00 4.07 4.04 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 0.00 0.00 0.00 16 I 8.25 4.41 2.15 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 1.60 0.94 1.45 0.00 0.00 17 R 9.20 4.69 0.00 1.85 1.86 0.00 3.23 0.00 0.00 3.25 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.67 0.00 18 L 8.17 3.27 0.00 1.48 1.20 1.17 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 0.00 0.00 0.00 0.00 0.00 0.00 19 P 0.00 4.15 0.00 1.82 1.73 0.00 2.88 0.00 0.00 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.12 0.00 20 A 8.22 3.80 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 21 H 7.82 4.60 0.00 3.18 3.38 0.00 5.52 0.00 0.00 0.00 0.00 7.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 L 7.64 4.33 0.00 1.45 1.25 0.54 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.09 0.00 0.00 0.00 0.00 0.00 0.00 23 R 7.60 4.36 0.00 1.91 1.92 0.00 3.35 0.00 0.00 3.39 7.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.85 1.71 0.00 24 L 7.58 4.46 0.00 1.89 1.72 1.11 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.18 0.00 0.00 0.00 0.00 0.00 0.00 25 Q 8.43 3.62 0.00 1.31 1.50 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.91 6.93 0.00 0.00 0.00 0.00 0.00 2.27 2.35 0.00 26 P 0.00 2.00 0.00 1.36 0.49 0.00 3.04 0.00 0.00 3.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.57 0.00 27 I 6.89 3.47 1.06 0.00 0.00 0.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.04 0.43 0.75 0.00 0.00 28 Y 7.37 4.81 0.00 3.15 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 29 W 7.80 4.68 0.00 3.49 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 30 S 10.03 4.96 0.00 3.96 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 31 R 8.33 4.48 0.00 1.92 2.08 0.00 3.45 0.00 0.00 3.34 7.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.87 1.65 0.00 32 D 8.19 4.44 0.00 2.75 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 33 D 7.93 4.18 0.00 2.91 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 0.00 0.00 0.00 34 V 8.11 3.77 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 1.34 0.00 0.00 1.27 0.00 0.00 35 A 8.22 4.11 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 36 Q 8.04 3.98 0.00 2.26 2.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.13 6.75 0.00 0.00 0.00 0.00 0.00 2.28 2.36 0.00 37 W 8.43 4.27 0.00 3.08 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 38 L 8.14 3.53 0.00 1.84 1.53 0.75 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.79 0.00 0.00 0.00 0.00 0.00 0.00 39 K 7.89 3.89 0.00 1.85 1.85 0.00 1.64 0.00 0.00 1.60 0.00 0.00 2.90 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.46 1.45 7.81 40 W 8.26 4.14 0.00 3.45 3.43 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 41 A 8.13 3.34 1.02 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 0.00 0.00 42 E 7.97 3.79 0.00 2.09 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 2.26 2.55 0.00 43 N 7.51 4.17 0.00 2.70 2.69 0.00 0.00 6.71 7.54 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 44 E 7.49 3.34 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 1.47 1.47 0.00 45 F 8.04 4.58 0.00 2.94 2.90 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 46 S 7.30 3.65 0.00 3.96 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 47 L 7.62 4.47 0.00 1.60 1.57 0.83 0.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 0.00 0.00 0.00 0.00 0.00 0.00 48 R 8.21 4.16 0.00 1.94 1.95 0.00 3.16 0.00 0.00 3.27 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.68 0.00 49 P 0.00 4.16 0.00 2.06 2.07 0.00 3.64 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 2.04 2.13 0.00 50 I 8.20 4.45 1.86 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 1.24 0.73 1.06 0.00 0.00 51 D 8.56 4.45 0.00 2.71 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 0.00 52 S 8.57 4.54 0.00 3.91 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 53 N 7.85 5.06 0.00 2.95 2.96 0.00 0.00 6.77 7.59 0.00 0.00 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 T 8.14 4.13 4.01 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 0.00 0.00 1.20 0.00 0.00 55 F 7.94 4.71 0.00 3.06 3.18 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 0.00 0.00 0.00 0.00 56 E 7.89 4.43 0.00 1.95 1.95 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 2.45 2.24 0.00 57 M 7.50 4.77 0.00 2.16 2.18 0.00 0.00 0.00 0.00 0.00 2.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.68 2.82 0.00 58 N 8.36 5.38 0.00 3.39 3.06 0.00 0.00 7.29 6.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 G 8.46 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 60 K 8.05 3.91 0.00 1.89 1.88 0.00 1.76 0.00 0.00 1.71 0.00 0.00 3.24 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.39 1.65 7.81 61 D 8.82 4.48 0.00 2.88 2.73 0.00 0.00 0.00 0.00 0.00 0.00 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 8.36 4.04 0.00 1.98 1.84 1.34 0.49 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 63 L 7.95 4.25 0.00 1.73 1.63 0.69 0.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 0.00 0.00 0.00 0.00 0.00 0.00 64 L 7.88 4.44 0.00 1.72 1.74 0.93 1.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 0.00 0.00 0.00 0.00 0.00 0.00 65 L 7.27 4.36 0.00 2.03 1.74 0.46 0.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 0.00 0.00 0.00 0.00 0.00 0.00 66 T 9.27 4.55 4.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 0.00 0.00 67 K 7.90 3.41 0.00 0.79 1.40 0.00 1.56 0.00 0.00 1.77 0.00 0.00 3.03 0.00 0.00 2.79 0.00 0.00 0.00 0.00 1.31 1.05 7.81 68 E 8.02 3.97 0.00 2.21 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 0.00 2.36 2.33 0.00 69 D 8.24 4.51 0.00 3.09 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 70 F 8.53 4.10 0.00 3.48 3.40 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 71 R 8.34 4.23 0.00 2.01 2.07 0.00 3.18 0.00 0.00 3.17 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 1.88 0.00 72 Y 8.17 4.45 0.00 3.02 3.09 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 0.00 73 R 7.64 4.20 0.00 1.84 1.88 0.00 2.95 0.00 0.00 2.39 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.61 1.18 0.00 74 S 8.97 4.56 0.00 3.93 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 75 P 0.00 4.55 0.00 2.08 2.15 0.00 3.76 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 2.07 2.31 0.00 76 H 8.36 4.70 0.00 3.14 3.34 0.00 5.68 0.00 0.00 0.00 0.00 6.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 S 8.24 4.77 0.00 3.88 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 78 G 8.50 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 0.00 0.00 0.00 0.00 79 D 8.21 4.45 0.00 2.93 2.96 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 80 V 7.96 3.44 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 0.71 0.00 0.00 0.85 0.00 0.00 81 L 7.83 3.83 0.00 2.14 1.89 0.84 0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 0.00 0.00 0.00 0.00 0.00 0.00 82 Y 7.77 3.03 0.00 2.26 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 83 E 8.34 3.97 0.00 2.10 1.95 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 2.75 2.47 0.00 84 L 8.10 3.96 0.00 1.67 1.99 1.40 0.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.23 0.00 0.00 0.00 0.00 0.00 0.00 85 L 8.40 3.93 0.00 1.94 1.59 0.38 0.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.23 0.00 0.00 0.00 0.00 0.00 0.00 86 Q 7.63 3.77 0.00 1.98 1.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.19 6.58 0.00 0.00 0.00 0.00 0.00 1.88 2.12 0.00 87 H 8.31 4.08 0.00 3.36 3.61 0.00 5.79 0.00 0.00 0.00 0.00 6.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 I 8.05 3.74 2.00 0.00 0.00 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 1.66 1.08 0.87 0.00 0.00 89 L 7.91 3.97 0.00 1.77 1.67 0.64 0.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.30 0.00 0.00 0.00 0.00 0.00 0.00 90 K 8.13 4.02 0.00 1.86 1.73 0.00 1.89 0.00 0.00 1.70 0.00 0.00 2.96 0.00 0.00 2.63 0.00 0.00 0.00 0.00 1.39 1.36 7.81 91 Q 7.41 4.46 0.00 2.11 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.74 6.52 0.00 0.00 0.00 0.00 0.00 2.36 2.54 0.00