NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.5151 8.1633 118.1977 54.7410 32.8832 177.1460 2 K 3.9351 8.1213 120.5317 59.1828 32.1268 176.1899 3 H 4.6687 8.7189 114.9763 55.9364 30.3738 175.2257 4 L 4.1291 7.4235 120.8226 54.3579 42.0576 177.9221 5 S 4.3547 8.4850 117.6963 58.2238 65.0477 175.0072 6 D 4.3410 8.6799 122.8953 57.6769 40.5592 178.8427 7 E 3.9207 8.1230 118.9875 59.4359 29.6716 178.5973 8 L 4.0426 8.2109 120.4840 57.7184 42.0960 178.5479 9 L 3.9452 8.2634 120.8423 58.2944 42.1461 179.1323 10 I 3.7009 7.8039 119.6990 64.2590 37.0466 177.9237 11 E 4.1172 8.3105 120.2370 59.6428 29.3724 179.1485 12 S 4.2108 8.5462 115.4619 61.5721 62.9829 175.9136 13 Y 3.9621 8.0117 122.2394 60.9620 38.5496 178.4689 14 F 4.1182 8.0821 118.3294 60.3404 39.0536 177.9765 15 K 4.0661 8.3015 118.1539 59.2528 31.7307 179.2519 16 A 4.0960 8.4114 121.5894 55.0938 18.3376 179.8722 17 K 3.8245 7.7571 116.7101 59.5682 31.8594 179.4208 18 E 3.9995 7.9138 117.8399 59.2820 29.5323 178.7225 19 L 4.2028 7.6947 115.3414 54.1955 42.6324 176.2605 20 N 4.1259 7.9194 115.7040 54.1142 36.5005 173.7634 21 L 4.2302 7.9377 116.9260 53.9631 42.9771 178.0825 22 S 4.1460 8.6020 113.3212 58.7384 63.5014 173.1214 23 P 4.2604 0.0000 0.0000 65.8875 31.1587 178.7478 24 E 4.0005 8.2382 117.3812 59.1787 29.3436 179.1190 25 F 4.2718 8.1134 120.3636 61.3555 39.5382 177.1141 26 I 3.5615 8.0732 119.6765 64.3088 36.7859 178.0157 27 E 3.8981 8.4195 120.2690 59.1507 29.4916 178.7870 28 L 3.9177 7.7549 118.8727 57.8111 41.5881 179.6156 29 I 3.5039 7.3121 119.4909 64.3837 36.9897 178.2163 30 E 3.7003 8.2198 119.4704 59.4744 29.2243 179.7186 31 K 3.9392 8.3052 118.7114 59.3251 32.0567 179.0860 32 E 3.8715 8.0795 119.6138 59.1592 29.4562 178.9064 33 I 3.5899 7.8970 120.2162 64.4750 37.1275 178.4634 34 Q 3.9890 8.2820 120.6145 58.3406 28.2805 178.7251 35 R 3.9034 7.9337 118.9928 59.2561 30.2043 177.9216 36 R 4.2047 7.7000 114.6409 55.3384 30.6232 176.2923 37 S 3.7613 7.8804 113.9118 60.3352 60.9755 172.5860 38 L 4.7127 7.9670 115.9636 54.8204 42.1146 179.4198 39 T 3.8171 7.9251 118.6176 66.4717 68.4652 175.9396 40 H 4.4071 8.1203 115.5328 57.3567 28.6838 176.3485 41 K 4.1755 7.6754 119.3218 58.3291 32.4556 176.9100 42 I 3.9510 7.3697 123.8905 61.4839 36.9325 175.5831 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 8.16 4.52 0.00 2.25 2.37 0.00 0.00 0.00 0.00 0.00 -0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.52 2.56 0.00 2 K 8.12 3.94 0.00 1.67 1.78 0.00 1.68 0.00 0.00 1.65 0.00 0.00 2.91 0.00 0.00 3.06 0.00 0.00 0.00 0.00 1.39 1.48 7.81 3 H 8.72 4.67 0.00 3.16 3.34 0.00 5.71 0.00 0.00 0.00 0.00 7.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 L 7.42 4.13 0.00 1.69 1.63 0.95 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 0.00 0.00 0.00 0.00 0.00 0.00 5 S 8.48 4.35 0.00 4.06 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 0.00 6 D 8.68 4.34 0.00 2.71 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 7 E 8.12 3.92 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 2.41 2.40 0.00 8 L 8.21 4.04 0.00 1.82 1.67 1.00 0.80 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 9 L 8.26 3.95 0.00 1.83 1.89 0.86 1.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 0.00 0.00 0.00 0.00 0.00 0.00 10 I 7.80 3.70 1.96 0.00 0.00 0.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.17 1.15 0.00 0.00 11 E 8.31 4.12 0.00 2.33 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 0.00 2.38 2.44 0.00 12 S 8.55 4.21 0.00 4.10 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 0.00 13 Y 8.01 3.96 0.00 2.87 2.91 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 14 F 8.08 4.12 0.00 3.29 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 15 K 8.30 4.07 0.00 2.08 1.91 0.00 1.84 0.00 0.00 1.70 0.00 0.00 3.00 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.51 1.61 7.81 16 A 8.41 4.10 1.49 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 17 K 7.76 3.82 0.00 1.84 1.77 0.00 0.67 0.00 0.00 1.25 0.00 0.00 2.94 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.17 0.94 7.81 18 E 7.91 4.00 0.00 2.13 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 2.36 2.56 0.00 19 L 7.69 4.20 0.00 1.65 1.71 0.92 1.09 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 20 N 7.92 4.13 0.00 2.87 2.86 0.00 0.00 6.96 7.86 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 21 L 7.94 4.23 0.00 1.79 1.69 0.92 1.04 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 22 S 8.60 4.15 0.00 3.91 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 23 P 0.00 4.26 0.00 2.21 2.11 0.00 3.68 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 2.13 2.20 0.00 24 E 8.24 4.00 0.00 2.15 2.04 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 2.35 2.38 0.00 25 F 8.11 4.27 0.00 3.09 3.23 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 26 I 8.07 3.56 1.87 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 1.33 0.61 0.91 0.00 0.00 27 E 8.42 3.90 0.00 2.13 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 0.00 2.30 2.37 0.00 28 L 7.75 3.92 0.00 1.79 1.60 1.01 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.76 0.00 0.00 0.00 0.00 0.00 0.00 29 I 7.31 3.50 1.91 0.00 0.00 0.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.11 0.07 0.86 0.00 0.00 30 E 8.22 3.70 0.00 2.10 1.91 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 2.09 2.57 0.00 31 K 8.31 3.94 0.00 1.95 1.81 0.00 1.75 0.00 0.00 1.55 0.00 0.00 2.89 0.00 0.00 3.11 0.00 0.00 0.00 0.00 1.42 1.40 7.81 32 E 8.08 3.87 0.00 2.04 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 2.25 2.33 0.00 33 I 7.90 3.59 1.79 0.00 0.00 0.33 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 0.44 0.69 0.00 0.00 34 Q 8.28 3.99 0.00 2.17 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.18 6.80 0.00 0.00 0.00 0.00 0.00 2.31 2.39 0.00 35 R 7.93 3.90 0.00 1.88 2.09 0.00 3.23 0.00 0.00 3.19 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.65 0.00 36 R 7.70 4.20 0.00 1.92 1.91 0.00 3.33 0.00 0.00 3.34 7.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.79 0.00 37 S 7.88 3.76 0.00 4.03 3.93 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 38 L 7.97 4.71 0.00 1.66 1.47 0.97 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.12 0.00 0.00 0.00 0.00 0.00 0.00 39 T 7.93 3.82 4.21 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 1.14 0.00 0.00 40 H 8.12 4.41 0.00 3.27 3.42 0.00 5.52 0.00 0.00 0.00 0.00 7.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 K 7.68 4.18 0.00 1.77 1.92 0.00 1.72 0.00 0.00 1.68 0.00 0.00 2.97 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.21 1.45 7.81 42 I 7.37 3.95 1.87 0.00 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.17 0.01 0.85 0.00 0.00