NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 E 4.2957 8.4444 120.2312 56.3666 30.3932 174.9348 3 S 4.5504 8.2816 119.0570 55.5407 64.5855 172.9510 4 F 4.0861 9.0406 131.4779 61.4192 39.7539 176.3445 5 L 3.8163 8.1367 119.2749 58.1921 41.9385 178.2561 6 L 3.9691 8.0361 120.4022 58.4675 41.9940 179.2146 7 S 4.6032 7.7678 114.8111 60.7702 62.9295 176.7048 8 K 3.7847 7.5632 121.6371 59.0632 31.7851 179.4513 9 V 3.6786 7.8656 118.7436 66.1779 31.4514 178.3212 10 S 4.2060 8.3009 114.0052 61.0814 62.8209 176.0565 11 F 3.9019 8.1491 124.2511 61.3095 39.0994 177.3482 12 V 3.5470 7.9902 117.7413 65.7865 31.1979 177.9089 13 I 3.7983 7.8981 119.6631 64.4164 37.0276 178.1854 14 K 4.0278 8.1520 121.9467 58.7420 31.9642 178.7233 15 K 3.7283 7.7488 119.7884 59.5336 32.0709 178.9821 16 I 3.7116 7.8834 120.2960 64.0824 36.9723 178.1915 17 R 3.8649 8.0797 119.7107 59.6998 29.9052 178.6212 18 L 3.9830 7.9753 118.5117 57.7830 41.3411 179.3509 19 E 4.0021 8.0282 117.7741 59.1362 29.5081 178.7806 20 K 4.2963 8.1633 115.9196 56.0607 32.3679 177.2291 21 G 3.8675 7.8301 107.3243 46.8283 0.0000 173.4720 22 M 4.7372 7.9246 118.4445 53.4546 34.1895 176.9804 23 T 4.3666 9.0136 113.4768 60.8046 71.7202 176.0029 24 Q 4.0033 8.5350 120.0046 59.3031 28.5617 179.1953 25 E 4.0022 8.1615 118.8717 59.4677 29.5429 178.7578 26 D 4.4450 8.2623 118.9686 57.5122 41.0717 178.8373 27 L 3.9496 8.1317 120.3252 57.9675 42.1507 178.6120 28 A 4.0271 8.5418 121.1306 55.5119 18.3570 178.9544 29 Y 4.0540 8.2843 117.9791 60.9490 38.7104 178.4629 30 K 3.9039 8.2153 117.6542 58.4409 32.2569 178.5360 31 S 4.4619 7.7646 113.1626 57.3634 63.4513 173.7057 32 N 4.1331 7.4081 116.4017 54.2195 36.4627 173.7586 33 L 4.7229 7.4685 115.8589 52.5452 45.0708 176.4519 34 D 4.6218 8.2448 118.5645 53.7912 43.1165 176.8292 35 R 3.9941 8.6866 125.4302 59.9443 30.1833 179.4421 36 T 3.8748 8.1136 108.7540 64.9192 68.5341 175.7101 37 Y 4.1201 7.9921 121.9142 60.4631 38.9318 177.7618 38 I 3.6346 7.7587 120.3317 64.3437 36.7756 178.0144 39 S 4.2395 8.3087 114.4274 61.6489 62.0801 176.5661 40 G 3.6109 8.3053 108.4233 47.9069 0.0000 175.6773 41 I 3.5625 7.5971 122.2332 64.0737 37.2409 178.2502 42 E 4.1514 8.2414 118.6369 58.0986 29.0083 178.3410 43 R 4.4876 7.1237 115.4993 54.7182 30.9067 175.4787 44 N 4.2266 8.0589 115.4266 54.9853 36.6065 175.4298 45 S 4.8667 8.3293 109.9619 58.0115 64.3118 174.3679 46 R 4.7483 7.4962 117.7525 54.2622 33.9072 174.6082 47 N 4.5298 8.7017 118.0024 53.0290 39.2562 174.5410 48 L 4.8729 8.5901 123.2755 52.2451 44.1946 176.8507 49 T 4.4049 8.3403 116.8458 60.9400 71.4075 175.5957 50 I 3.7814 8.1495 121.6583 64.4763 37.1203 178.8670 51 K 3.9759 8.0144 118.9209 59.4954 31.8603 179.4890 52 S 4.1546 8.1832 115.6235 61.2482 62.7747 176.1859 53 L 3.8320 7.9707 123.1314 58.2570 41.7908 178.5956 54 E 3.8487 8.3221 119.1755 59.3772 29.5141 178.8096 55 L 3.9585 7.9762 118.8447 57.7875 41.5680 179.5697 56 I 3.6871 8.1145 120.1448 64.7527 37.0722 178.4730 57 M 3.9037 8.3080 119.8349 58.0334 31.5563 178.7997 58 K 4.0375 8.0647 120.2151 59.3501 32.1416 179.2213 59 G 3.5968 7.9160 105.2569 47.5366 0.0000 175.1818 60 L 4.1568 8.1562 119.4332 54.5082 42.6298 176.4527 61 E 3.8100 7.6967 117.7923 57.6719 27.4527 174.7754 62 V 4.5144 7.5495 116.2032 59.3753 34.5891 176.6446 63 S 4.4513 8.3265 116.9299 57.8556 65.3369 174.8947 64 D 4.3762 8.6834 123.2508 57.8108 40.6373 179.4301 65 V 3.7549 7.8797 117.8103 66.1646 31.6829 177.9214 66 V 3.6153 7.6666 117.4366 65.9028 31.3262 177.6353 67 F 3.8244 8.2799 120.2282 61.5090 39.2341 177.2621 68 F 4.4501 8.2816 117.2550 60.3207 38.7776 177.3176 69 E 3.9964 8.8048 119.7480 59.6408 29.3868 178.8563 70 M 4.0639 7.8677 118.6345 57.8448 31.8655 178.5247 71 L 3.7968 7.6058 120.6386 58.1388 42.3421 178.9010 72 I 3.6986 7.8651 119.7755 64.3904 36.9521 178.0577 73 K 3.8412 7.8868 119.9711 59.6859 31.7221 178.3152 74 E 3.8411 7.9564 118.1124 59.4139 29.6557 178.6261 75 I 3.9083 7.8661 118.9867 64.1347 37.1849 177.9977 76 L 4.2774 8.0355 121.5737 57.1962 41.6366 178.2648 77 K 4.3174 7.5304 127.6005 56.7795 31.9710 180.2445 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 2 E 8.44 4.30 0.00 2.00 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 2.23 2.26 0.00 3 S 8.28 4.55 0.00 4.00 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 4 F 9.04 4.09 0.00 3.11 3.07 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 0.00 0.00 0.00 0.00 5 L 8.14 3.82 0.00 1.88 1.71 1.00 0.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.84 0.00 0.00 0.00 0.00 0.00 0.00 6 L 8.04 3.97 0.00 1.82 1.83 0.93 0.80 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 7 S 7.77 4.60 0.00 4.05 4.17 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 8 K 7.56 3.78 0.00 1.74 1.73 0.00 1.37 0.00 0.00 1.18 0.00 0.00 2.32 0.00 0.00 2.72 0.00 0.00 0.00 0.00 0.66 1.05 7.81 9 V 7.87 3.68 2.27 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 1.21 0.00 0.00 1.07 0.00 0.00 10 S 8.30 4.21 0.00 4.19 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 11 F 8.15 3.90 0.00 3.33 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 12 V 7.99 3.55 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 0.23 0.00 0.00 0.92 0.00 0.00 13 I 7.90 3.80 2.07 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 1.53 0.82 0.92 0.00 0.00 14 K 8.15 4.03 0.00 1.77 1.64 0.00 1.56 0.00 0.00 1.48 0.00 0.00 2.83 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.28 1.40 7.81 15 K 7.75 3.73 0.00 1.50 1.75 0.00 1.73 0.00 0.00 1.64 0.00 0.00 3.09 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.34 1.34 7.81 16 I 7.88 3.71 1.90 0.00 0.00 0.88 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 0.43 0.93 0.00 0.00 17 R 8.08 3.86 0.00 1.93 2.11 0.00 3.16 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 1.75 1.68 0.00 18 L 7.98 3.98 0.00 1.80 1.65 0.84 0.79 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 19 E 8.03 4.00 0.00 2.15 2.00 0.00 0.00 0.00 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 2.32 0.00 20 K 8.16 4.30 0.00 1.72 1.85 0.00 1.82 0.00 0.00 1.71 0.00 0.00 3.03 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.67 1.73 7.81 21 G 7.83 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 0.00 0.00 0.00 22 M 7.92 4.74 0.00 2.02 1.98 0.00 0.00 0.00 0.00 0.00 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.70 2.46 0.00 23 T 9.01 4.37 4.36 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 1.24 0.00 0.00 24 Q 8.54 4.00 0.00 2.12 2.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.06 6.94 0.00 0.00 0.00 0.00 0.00 2.44 2.45 0.00 25 E 8.16 4.00 0.00 2.06 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 2.40 2.48 0.00 26 D 8.26 4.44 0.00 2.96 2.78 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 27 L 8.13 3.95 0.00 1.78 1.84 0.92 1.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 0.00 0.00 0.00 0.00 0.00 0.00 28 A 8.54 4.03 1.48 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 29 Y 8.28 4.05 0.00 3.00 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 30 K 8.22 3.90 0.00 1.83 1.82 0.00 1.73 0.00 0.00 1.69 0.00 0.00 3.19 0.00 0.00 3.09 0.00 0.00 0.00 0.00 1.78 1.68 7.81 31 S 7.76 4.46 0.00 3.92 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 32 N 7.41 4.13 0.00 2.84 2.83 0.00 0.00 6.78 7.73 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 33 L 7.47 4.72 0.00 1.71 1.67 1.08 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 0.00 0.00 0.00 0.00 0.00 0.00 34 D 8.24 4.62 0.00 2.72 2.60 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 35 R 8.69 3.99 0.00 1.92 2.01 0.00 3.21 0.00 0.00 3.41 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.76 1.75 0.00 36 T 8.11 3.87 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 1.24 0.00 0.00 37 Y 7.99 4.12 0.00 3.05 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 38 I 7.76 3.63 2.04 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 1.70 0.88 0.90 0.00 0.00 39 S 8.31 4.24 0.00 3.97 4.06 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 40 G 8.31 3.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 I 7.60 3.56 1.77 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.19 0.39 0.82 0.00 0.00 42 E 8.24 4.15 0.00 1.99 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 2.28 2.43 0.00 43 R 7.12 4.49 0.00 1.98 1.92 0.00 3.31 0.00 0.00 3.22 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.62 0.00 44 N 8.06 4.23 0.00 2.93 2.87 0.00 0.00 6.77 7.09 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 45 S 8.33 4.87 0.00 3.78 3.80 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 0.00 0.00 0.00 46 R 7.50 4.75 0.00 1.50 1.83 0.00 3.43 0.00 0.00 3.28 7.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 1.48 0.00 47 N 8.70 4.53 0.00 2.78 2.80 0.00 0.00 6.67 7.85 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 48 L 8.59 4.87 0.00 1.54 1.56 1.02 1.08 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 49 T 8.34 4.40 4.27 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 1.24 0.00 0.00 50 I 8.15 3.78 1.89 0.00 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 0.90 0.95 0.00 0.00 51 K 8.01 3.98 0.00 1.79 1.84 0.00 1.65 0.00 0.00 1.81 0.00 0.00 2.93 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.53 1.53 7.81 52 S 8.18 4.15 0.00 4.13 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 0.00 53 L 7.97 3.83 0.00 1.85 1.84 0.59 0.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.38 0.00 0.00 0.00 0.00 0.00 0.00 54 E 8.32 3.85 0.00 2.15 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 0.00 2.28 2.33 0.00 55 L 7.98 3.96 0.00 1.90 1.80 0.88 0.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 0.00 0.00 0.00 0.00 0.00 0.00 56 I 8.11 3.69 1.93 0.00 0.00 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 0.84 0.87 0.00 0.00 57 M 8.31 3.90 0.00 1.82 1.91 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 2.16 1.64 0.00 58 K 8.06 4.04 0.00 1.94 1.92 0.00 1.59 0.00 0.00 1.60 0.00 0.00 2.91 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.40 1.42 7.81 59 G 7.92 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 0.00 0.00 0.00 60 L 8.16 4.16 0.00 1.76 1.75 0.98 1.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.89 0.00 0.00 0.00 0.00 0.00 0.00 61 E 7.70 3.81 0.00 2.06 1.99 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 2.25 2.22 0.00 62 V 7.55 4.51 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 0.81 0.00 0.00 0.99 0.00 0.00 63 S 8.33 4.45 0.00 4.10 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 64 D 8.68 4.38 0.00 2.87 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 65 V 7.88 3.75 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 1.13 0.00 0.00 1.01 0.00 0.00 66 V 7.67 3.62 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 0.95 0.00 0.00 0.96 0.00 0.00 67 F 8.28 3.82 0.00 3.02 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 68 F 8.28 4.45 0.00 3.26 3.12 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 0.00 0.00 0.00 69 E 8.80 4.00 0.00 2.31 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 2.33 2.40 0.00 70 M 7.87 4.06 0.00 1.96 1.96 0.00 0.00 0.00 0.00 0.00 1.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.69 2.48 0.00 71 L 7.61 3.80 0.00 1.64 1.92 0.90 1.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 0.00 0.00 0.00 0.00 0.00 0.00 72 I 7.87 3.70 2.03 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 1.46 0.83 0.94 0.00 0.00 73 K 7.89 3.84 0.00 2.04 1.88 0.00 1.64 0.00 0.00 1.57 0.00 0.00 2.91 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.44 1.46 7.81 74 E 7.96 3.84 0.00 2.11 1.98 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 2.24 2.04 0.00 75 I 7.87 3.91 2.04 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 1.60 0.69 1.07 0.00 0.00 76 L 8.04 4.28 0.00 1.79 1.73 0.93 0.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 0.00 0.00 0.00 0.00 0.00 0.00 77 K 7.53 4.32 0.00 1.80 1.56 0.00 1.84 0.00 0.00 1.74 0.00 0.00 3.00 0.00 0.00 2.70 0.00 0.00 0.00 0.00 1.34 1.31 7.81