NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 3 S 4.4309 8.3349 115.4127 57.6771 64.8483 173.2460 4 I 4.1219 7.4368 121.4488 59.6920 38.3563 172.3736 5 E 4.0554 9.3454 124.2730 56.5093 30.7726 176.8384 6 I 4.3453 7.9595 123.2491 58.4181 38.5952 173.3347 7 P 4.2837 0.0000 0.0000 62.6803 31.8003 177.9680 8 L 4.2596 8.7192 123.2429 58.0649 41.3980 178.9878 9 H 4.1494 8.2907 117.8582 59.1114 29.6666 176.8758 10 E 4.0217 8.6544 120.7831 58.9205 29.4969 178.6284 11 I 3.6644 7.7797 119.4174 64.7032 37.0974 177.8548 12 I 3.6239 7.6218 120.0465 64.7745 36.7761 178.2896 13 R 4.6302 8.0556 120.8268 58.5936 29.5466 178.4759 14 K 3.9774 8.1011 119.4079 59.3362 32.3152 178.7103 15 L 3.9442 7.9022 119.1740 58.1092 41.4921 178.8716 16 E 3.8706 8.3411 118.2698 60.5911 29.4544 179.2808 17 R 3.9123 7.9879 115.1405 59.9254 30.3091 178.8857 18 M 3.8417 8.6760 117.9040 58.6672 32.2290 178.7845 19 N 4.2495 8.7970 117.1679 56.9740 39.0793 176.9023 20 Q 4.6436 8.0555 119.5046 58.2843 29.0203 178.9609 21 K 4.1079 8.2496 120.2245 58.5204 32.2768 178.9720 22 K 3.8337 8.0688 118.1203 60.1444 32.0976 178.8681 23 Q 3.9732 8.4485 117.9584 59.3377 28.3151 179.3904 24 A 4.1629 8.4560 121.2670 54.3391 18.6265 179.7973 25 Q 3.9376 7.9402 116.4527 59.2703 28.9311 178.5207 26 R 3.9258 7.7688 118.6554 59.2472 30.0026 178.6770 27 K 3.8172 7.7764 119.4366 59.7000 32.1183 178.8658 28 R 3.9522 7.6838 115.5332 59.4477 29.7640 177.7392 29 H 4.0515 8.9586 119.9769 58.9971 29.7190 176.8527 30 K 3.8143 8.4526 121.4931 59.5439 32.1647 178.6017 31 L 4.0088 7.6184 120.5408 57.9772 41.7873 178.6290 32 N 4.3608 8.6958 117.1191 56.1388 38.4329 177.5944 33 R 3.8925 7.8726 119.2930 59.2165 30.0609 178.6254 34 K 3.7998 7.7529 117.9802 60.0636 32.0985 178.0584 35 E 4.1152 7.8518 117.0241 59.2619 29.2643 178.8611 36 R 4.2410 7.8435 116.4991 56.0471 30.1609 178.1597 37 G 4.0356 7.8231 106.6123 45.8201 0.0000 173.2784 38 H 4.2966 7.6477 119.8484 55.6331 30.2401 174.5663 39 K 4.7784 8.1552 124.6943 54.4092 35.7656 175.4411 40 S 4.7593 8.3479 113.6746 55.8986 65.4620 172.6194 41 P 4.1992 0.0000 0.0000 65.9801 31.1382 178.5550 42 S 4.1274 8.1995 112.0992 62.0990 62.5927 176.4980 43 E 4.0448 8.0490 121.4893 58.4339 29.1989 179.3018 44 Q 3.9328 8.3723 118.9573 59.7942 28.8034 177.8941 45 R 3.8709 8.1741 117.8316 59.2593 29.7529 179.6521 46 R 3.8806 8.1139 120.2989 59.7548 30.7356 178.4184 47 S 4.1611 8.2027 113.3955 61.0555 62.5012 175.7480 48 E 4.1118 9.0879 121.0997 59.6170 28.6627 179.3475 49 L 4.1069 8.7388 120.3644 57.1672 42.0508 178.3817 50 W 4.5316 8.1563 127.9631 60.3944 31.0199 177.5765 51 H 4.0593 8.3404 115.7626 58.8945 27.6143 177.6545 52 A 4.0407 7.9188 122.0150 55.0698 18.1136 179.4266 53 R 3.9217 7.4431 115.9532 57.8980 29.8404 178.5349 54 Q 3.5288 6.8946 118.6392 58.3671 29.4931 177.4691 55 V 3.6359 7.7798 117.8873 65.6867 31.3207 177.5939 56 E 4.0799 7.7084 117.7944 59.2907 29.3749 178.9272 57 L 3.8643 7.2425 117.5676 56.5357 41.7971 177.4602 58 S 4.3131 7.3129 118.1735 58.3293 63.2581 173.8927 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 3 S 8.33 4.43 0.00 3.99 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 4 I 7.44 4.12 1.87 0.00 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 0.69 0.91 0.00 0.00 5 E 9.35 4.06 0.00 1.96 1.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.31 2.33 0.00 6 I 7.96 4.35 1.87 0.00 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 0.61 0.91 0.00 0.00 7 P 0.00 4.28 0.00 2.20 2.02 0.00 3.62 0.00 0.00 3.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.13 2.13 0.00 8 L 8.72 4.26 0.00 1.70 1.74 0.92 1.01 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 9 H 8.29 4.15 0.00 3.19 3.31 0.00 5.66 0.00 0.00 0.00 0.00 6.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 E 8.65 4.02 0.00 2.11 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 2.36 2.51 0.00 11 I 7.78 3.66 1.98 0.00 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.79 1.15 0.90 0.00 0.00 12 I 7.62 3.62 2.05 0.00 0.00 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.39 0.76 0.86 0.00 0.00 13 R 8.06 4.63 0.00 1.93 2.02 0.00 3.15 0.00 0.00 3.18 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.54 0.00 14 K 8.10 3.98 0.00 1.99 1.91 0.00 1.69 0.00 0.00 1.64 0.00 0.00 2.96 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.42 1.47 7.81 15 L 7.90 3.94 0.00 1.83 1.69 0.91 0.73 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 16 E 8.34 3.87 0.00 2.13 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 2.47 0.00 17 R 7.99 3.91 0.00 2.14 1.91 0.00 3.16 0.00 0.00 3.16 7.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.95 0.00 18 M 8.68 3.84 0.00 2.04 2.36 0.00 0.00 0.00 0.00 0.00 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.62 2.59 0.00 19 N 8.80 4.25 0.00 2.90 2.91 0.00 0.00 7.26 7.25 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 20 Q 8.06 4.64 0.00 2.19 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.38 6.77 0.00 0.00 0.00 0.00 0.00 2.40 2.41 0.00 21 K 8.25 4.11 0.00 2.02 1.79 0.00 1.71 0.00 0.00 1.64 0.00 0.00 2.96 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.45 1.61 7.81 22 K 8.07 3.83 0.00 1.98 1.89 0.00 1.69 0.00 0.00 1.64 0.00 0.00 2.92 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.46 1.52 7.81 23 Q 8.45 3.97 0.00 2.28 2.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.78 0.00 0.00 0.00 0.00 0.00 2.39 2.41 0.00 24 A 8.46 4.16 1.37 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 0.00 0.00 25 Q 7.94 3.94 0.00 2.27 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.29 6.79 0.00 0.00 0.00 0.00 0.00 2.44 2.44 0.00 26 R 7.77 3.93 0.00 2.04 2.01 0.00 3.15 0.00 0.00 3.10 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.79 0.00 27 K 7.78 3.82 0.00 1.76 1.98 0.00 1.62 0.00 0.00 1.70 0.00 0.00 3.01 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.44 1.46 7.81 28 R 7.68 3.95 0.00 2.09 2.16 0.00 2.85 0.00 0.00 3.09 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.91 1.71 0.00 29 H 8.96 4.05 0.00 3.23 3.59 0.00 5.79 0.00 0.00 0.00 0.00 6.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 K 8.45 3.81 0.00 2.01 1.96 0.00 1.66 0.00 0.00 1.54 0.00 0.00 2.88 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.40 1.41 7.81 31 L 7.62 4.01 0.00 1.74 1.83 0.91 0.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 0.00 0.00 0.00 0.00 0.00 0.00 32 N 8.70 4.36 0.00 2.97 2.83 0.00 0.00 6.92 7.77 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 33 R 7.87 3.89 0.00 1.93 2.15 0.00 3.03 0.00 0.00 3.08 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 1.62 0.00 34 K 7.75 3.80 0.00 1.73 2.01 0.00 1.77 0.00 0.00 1.68 0.00 0.00 2.99 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.45 1.50 7.81 35 E 7.85 4.12 0.00 2.17 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 2.34 2.43 0.00 36 R 7.84 4.24 0.00 1.93 1.96 0.00 3.20 0.00 0.00 3.16 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.75 0.00 37 G 7.82 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 0.00 0.00 0.00 38 H 7.65 4.30 0.00 2.98 3.20 0.00 5.89 0.00 0.00 0.00 0.00 6.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 K 8.16 4.78 0.00 1.68 1.63 0.00 1.76 0.00 0.00 1.61 0.00 0.00 2.90 0.00 0.00 2.85 0.00 0.00 0.00 0.00 1.29 1.35 7.81 40 S 8.35 4.76 0.00 3.98 3.69 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 41 P 0.00 4.20 0.00 2.19 2.12 0.00 3.68 0.00 0.00 3.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.13 2.18 0.00 42 S 8.20 4.13 0.00 4.04 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 43 E 8.05 4.04 0.00 2.27 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 2.38 2.39 0.00 44 Q 8.37 3.93 0.00 2.22 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.71 0.00 0.00 0.00 0.00 0.00 2.37 2.61 0.00 45 R 8.17 3.87 0.00 2.02 1.91 0.00 3.17 0.00 0.00 3.18 8.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.71 0.00 46 R 8.11 3.88 0.00 1.90 1.96 0.00 3.33 0.00 0.00 3.18 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.84 0.00 47 S 8.20 4.16 0.00 3.93 4.07 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 48 E 9.09 4.11 0.00 2.12 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 0.00 2.40 2.51 0.00 49 L 8.74 4.11 0.00 1.72 1.89 0.95 0.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 0.00 0.00 0.00 0.00 0.00 0.00 50 W 8.16 4.53 0.00 3.57 3.38 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 51 H 8.34 4.06 0.00 3.49 3.37 0.00 5.67 0.00 0.00 0.00 0.00 7.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 A 7.92 4.04 1.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 R 7.44 3.92 0.00 1.98 1.82 0.00 3.08 0.00 0.00 3.06 7.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.75 0.00 54 Q 6.89 3.53 0.00 0.93 1.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.04 7.00 0.00 0.00 0.00 0.00 0.00 1.64 2.07 0.00 55 V 7.78 3.64 2.10 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 0.86 0.00 0.00 0.92 0.00 0.00 56 E 7.71 4.08 0.00 2.13 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 2.29 2.38 0.00 57 L 7.24 3.86 0.00 1.47 1.67 0.87 0.87 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 58 S 7.31 4.31 0.00 3.77 3.78 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