NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4865 8.2893 120.3240 55.3291 34.2609 176.6002 2 K 3.8746 8.2049 117.0423 58.2510 32.8125 171.8531 3 V 4.2848 8.2741 118.7190 60.9360 34.1772 175.4275 4 E 4.7822 8.4415 124.0192 54.4779 32.9076 174.4562 5 I 4.8286 8.1960 123.4954 58.8604 40.9155 174.2941 6 D 4.6412 9.0455 129.5787 54.0782 41.7962 177.0010 7 S 4.3221 8.9666 120.3738 59.4487 62.8300 173.9318 8 F 4.4549 8.0808 122.4554 59.7407 41.0384 176.5865 9 S 4.5359 7.9184 115.7157 59.9673 63.5880 176.3889 10 G 3.9192 7.9026 107.1232 44.8780 0.0000 173.6301 11 A 4.3017 7.8067 121.2129 51.4315 19.8509 176.7490 12 K 4.4746 8.4790 120.6161 56.5124 33.2324 176.0533 13 I 4.4808 8.0281 126.9745 59.3398 39.0097 175.5035 14 Y 4.0489 8.5324 124.7640 57.3855 38.4300 174.3258 15 P 4.4268 0.0000 0.0000 63.8328 32.0134 176.9203 16 G 3.9943 10.0476 108.9467 45.6627 0.0000 172.8156 17 R 4.4580 7.4838 115.7108 55.1181 34.2155 174.7239 18 G 4.1135 9.2017 104.2960 45.8540 0.0000 172.3463 19 T 4.9029 8.8250 114.0609 61.5659 72.7988 173.3592 20 L 5.3160 8.6493 123.0327 53.0805 44.5942 175.5253 21 F 5.0035 9.8355 126.4215 56.6702 41.7172 174.2743 22 V 4.3884 7.2245 125.4712 61.1278 31.9908 175.9496 23 R 4.1340 8.7406 128.4670 57.9729 30.2956 176.6036 24 G 4.1630 8.4412 104.8673 45.5639 0.0000 173.6798 25 D 4.7380 7.7997 116.5039 52.9265 39.6416 176.3969 26 S 3.7298 8.1166 112.3902 60.0168 60.2567 171.4647 27 K 4.3825 7.8715 121.3509 55.9583 33.6676 175.2451 28 I 4.9651 7.6736 116.4138 58.9736 40.4747 174.5217 29 F 4.6131 9.0277 123.6742 55.6833 42.3071 174.0331 30 R 4.9178 8.1827 121.8624 54.7809 31.8966 175.2886 31 F 5.1666 9.3761 123.3570 55.7597 41.1544 176.9596 32 Q 4.0278 9.3780 125.2294 58.9303 29.2538 175.0189 33 N 4.9375 7.7339 112.8134 50.7791 40.1257 174.6470 34 S 4.0503 8.6889 111.5849 61.1880 62.2630 175.9778 35 K 3.8873 8.0039 121.3082 60.1000 32.2295 179.2071 36 S 3.9459 8.3297 115.7445 61.1534 62.7733 176.4869 37 A 3.0217 7.5128 123.1303 54.8192 17.9580 179.5611 38 S 3.9266 8.4702 112.2904 61.5004 62.4469 176.4450 39 L 3.9908 7.8088 121.6445 57.7217 41.3746 179.2718 40 F 4.1380 7.9913 120.7810 61.2498 39.0951 177.3331 41 K 3.9135 8.1486 117.5102 59.4544 31.8564 179.0805 42 Q 3.9936 7.5933 117.4237 56.8476 28.5697 176.9616 43 R 3.6322 7.8964 117.5147 56.8920 27.6664 176.3793 44 K 4.4414 7.5147 115.7370 55.4886 33.6445 175.9993 45 N 5.0927 8.2499 118.1023 50.5900 40.8209 174.3853 46 P 3.6511 0.0000 0.0000 65.5265 31.2607 178.7160 47 R 3.9852 7.7698 114.3982 58.9544 29.5812 178.0880 48 R 3.8981 7.8589 117.1915 58.4677 30.3045 177.0159 49 I 3.8126 7.2037 119.5892 59.9961 37.6233 176.6319 50 A 3.1913 8.3201 129.3001 54.5834 18.4661 178.5961 51 W 4.4188 7.9851 111.7801 59.4233 28.7537 176.8533 52 T 3.7390 6.7684 113.7727 61.5301 67.2974 175.0277 53 V 3.6413 8.3502 126.9010 65.8759 32.0255 177.0913 54 L 4.0068 7.9577 121.0986 58.0888 42.1161 177.9185 55 F 4.1819 8.1303 118.7369 61.2104 39.5877 174.7895 56 R 3.7330 7.9518 122.5810 56.3244 29.7934 176.3067 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 8.29 4.49 0.00 2.01 2.19 0.00 0.00 0.00 0.00 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.49 2.47 0.00 2 K 8.20 3.87 0.00 1.94 1.94 0.00 1.55 0.00 0.00 1.66 0.00 0.00 2.89 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.40 1.48 7.81 3 V 8.27 4.28 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 0.81 0.00 0.00 0.92 0.00 0.00 4 E 8.44 4.78 0.00 1.91 1.78 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 2.27 2.26 0.00 5 I 8.20 4.83 1.85 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 1.22 0.98 0.89 0.00 0.00 6 D 9.05 4.64 0.00 2.89 2.71 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 7 S 8.97 4.32 0.00 4.06 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 8 F 8.08 4.45 0.00 2.82 3.22 0.00 0.00 0.00 0.00 0.00 0.00 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 S 7.92 4.54 0.00 4.14 4.00 0.00 0.00 0.00 0.00 0.00 0.00 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 G 7.90 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 11 A 7.81 4.30 1.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 8.48 4.47 0.00 1.70 1.52 0.00 1.68 0.00 0.00 1.59 0.00 0.00 2.84 0.00 0.00 2.81 0.00 0.00 0.00 0.00 1.25 1.58 7.81 13 I 8.03 4.48 1.89 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 1.29 0.77 1.00 0.00 0.00 14 Y 8.53 4.05 0.00 3.15 2.97 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 15 P 0.00 4.43 0.00 2.09 2.01 0.00 3.79 0.00 0.00 3.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.06 2.09 0.00 16 G 10.05 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 0.00 0.00 0.00 17 R 7.48 4.46 0.00 1.90 1.89 0.00 3.17 0.00 0.00 3.23 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.61 0.00 18 G 9.20 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 0.00 0.00 0.00 19 T 8.82 4.90 4.38 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 20 L 8.65 5.32 0.00 1.54 1.60 0.94 0.83 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 21 F 9.84 5.00 0.00 3.40 3.37 0.00 0.00 0.00 0.00 0.00 0.00 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 V 7.22 4.39 1.78 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 0.73 0.00 0.00 0.82 0.00 0.00 23 R 8.74 4.13 0.00 2.02 2.33 0.00 3.81 0.00 0.00 3.96 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.25 1.91 0.00 24 G 8.44 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 0.00 0.00 0.00 0.00 25 D 7.80 4.74 0.00 2.81 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 26 S 8.12 3.73 0.00 4.02 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 27 K 7.87 4.38 0.00 2.11 1.66 0.00 1.39 0.00 0.00 1.79 0.00 0.00 2.87 0.00 0.00 2.54 0.00 0.00 0.00 0.00 1.27 0.92 7.81 28 I 7.67 4.97 1.77 0.00 0.00 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.16 0.60 0.81 0.00 0.00 29 F 9.03 4.61 0.00 3.10 2.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 R 8.18 4.92 0.00 1.77 1.86 0.00 3.08 0.00 0.00 3.15 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.55 0.00 31 F 9.38 5.17 0.00 3.01 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 32 Q 9.38 4.03 0.00 2.20 2.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.19 6.59 0.00 0.00 0.00 0.00 0.00 2.53 2.43 0.00 33 N 7.73 4.94 0.00 2.91 2.98 0.00 0.00 5.89 7.36 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 34 S 8.69 4.05 0.00 3.88 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 35 K 8.00 3.89 0.00 2.04 2.04 0.00 1.27 0.00 0.00 1.66 0.00 0.00 2.99 0.00 0.00 3.20 0.00 0.00 0.00 0.00 1.82 1.74 7.81 36 S 8.33 3.95 0.00 4.26 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 37 A 7.51 3.02 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 S 8.47 3.93 0.00 3.85 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 39 L 7.81 3.99 0.00 1.60 1.84 1.47 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.98 0.00 0.00 0.00 0.00 0.00 0.00 40 F 7.99 4.14 0.00 3.00 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 41 K 8.15 3.91 0.00 1.80 1.75 0.00 1.68 0.00 0.00 1.59 0.00 0.00 2.80 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.54 1.51 7.81 42 Q 7.59 3.99 0.00 2.26 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.26 6.39 0.00 0.00 0.00 0.00 0.00 2.48 2.54 0.00 43 R 7.90 3.63 0.00 1.81 1.96 0.00 3.08 0.00 0.00 3.10 7.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.37 1.58 0.00 44 K 7.51 4.44 0.00 1.85 1.78 0.00 1.73 0.00 0.00 1.76 0.00 0.00 2.84 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.44 1.40 7.81 45 N 8.25 5.09 0.00 2.78 2.66 0.00 0.00 6.60 8.03 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 46 P 0.00 3.65 0.00 1.64 0.64 0.00 3.59 0.00 0.00 3.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.81 1.56 0.00 47 R 7.77 3.99 0.00 1.99 2.09 0.00 3.04 0.00 0.00 3.24 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.65 0.00 48 R 7.86 3.90 0.00 1.90 1.96 0.00 3.13 0.00 0.00 3.19 7.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.57 0.00 49 I 7.20 3.81 1.49 0.00 0.00 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.13 0.87 -0.05 0.00 0.00 50 A 8.32 3.19 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 W 7.99 4.42 0.00 3.55 3.24 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 52 T 6.77 3.74 3.46 0.00 0.00 0.00 0.00 0.00 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 53 V 8.35 3.64 2.29 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 0.81 0.00 0.00 1.00 0.00 0.00 54 L 7.96 4.01 0.00 1.64 1.51 0.85 0.55 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 55 F 8.13 4.18 0.00 3.05 3.26 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 56 R 7.95 3.73 0.00 1.88 1.83 0.00 3.36 0.00 0.00 3.48 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.90 2.18 0.00