NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.5162 8.1627 118.3264 55.5352 33.6802 173.1735 2 Q 4.8125 8.0187 118.0826 52.9235 32.7167 171.7081 3 I 4.3625 9.4113 119.5213 59.0884 42.4669 173.0667 4 F 5.5051 8.6640 120.7926 55.7170 41.7322 175.0378 5 V 4.7892 9.2510 123.1703 60.9262 34.2075 173.9887 6 K 5.0061 8.9101 129.3393 54.6724 34.7303 176.1312 7 T 4.6858 8.5191 118.1600 60.9509 69.8840 174.7084 8 L 4.1969 8.3914 121.4846 57.7697 41.9724 178.6937 9 T 3.9578 8.1917 108.0529 64.8682 68.4533 173.4435 10 G 3.4384 7.6684 114.6988 44.9892 0.0000 173.9919 11 K 3.6979 7.4807 121.8722 57.4817 32.4362 175.2264 12 T 5.1956 8.2973 121.9225 62.1464 71.3115 173.9778 13 I 4.7100 8.6700 123.9315 60.1438 41.5576 174.3041 14 T 5.0630 8.6973 123.1432 62.2186 70.1603 174.0573 15 L 4.7843 8.9375 125.6853 52.8368 45.3794 175.0020 16 E 4.7876 8.7251 123.9058 55.0393 30.5117 175.1883 17 V 4.7251 8.7719 119.7119 59.8184 36.2654 174.5712 18 E 4.7816 9.0734 120.8382 54.0362 32.3212 176.0623 19 P 4.3418 0.0000 0.0000 64.5367 31.6340 178.4261 20 S 4.3411 7.8254 111.9843 59.7763 63.9104 174.4901 21 D 4.3998 8.0083 123.0928 54.3858 41.0368 176.3938 22 T 4.6534 8.2496 114.1958 61.2507 71.2703 175.8152 23 I 3.7648 8.3608 122.1309 64.2851 36.8963 178.8333 24 E 3.9602 8.1143 119.3490 59.4627 29.4901 178.5721 25 N 4.2669 7.8909 116.6861 56.4463 38.6300 177.6170 26 V 3.6137 7.5102 119.2331 65.8665 31.7596 178.2684 27 K 4.3334 8.4778 119.3895 58.8240 31.9422 179.1927 28 A 4.0100 8.2204 121.2089 55.1509 18.4563 179.8898 29 K 3.9963 7.8842 116.4098 59.4165 31.9960 179.6450 30 I 3.8530 7.7388 120.2430 64.0802 37.0563 177.9743 31 Q 4.3020 8.1152 121.7666 58.6128 28.5205 178.2511 32 D 4.3235 7.7538 118.8772 57.3854 41.1427 178.6139 33 K 4.2953 7.7998 116.5281 58.3095 31.8541 178.0970 34 E 4.5507 8.3092 116.2664 55.5611 32.4937 175.6900 35 G 4.0368 8.3085 106.2427 46.2357 0.0000 173.5793 36 I 4.2000 7.1487 119.2048 59.0599 38.3126 173.7912 37 P 4.4291 0.0000 0.0000 61.7558 31.4092 175.7310 38 P 4.2447 0.0000 0.0000 64.6615 31.4548 177.5515 39 D 4.2537 7.9273 116.4920 54.7784 40.1411 177.2521 40 Q 4.3578 8.6572 119.2984 57.2282 29.4765 175.3178 41 Q 4.7031 7.4138 118.1201 55.3753 30.3300 175.3113 42 R 4.6882 9.0903 122.6931 54.4520 33.4464 174.5072 43 L 4.9656 8.4761 124.2154 53.6824 43.9909 175.8493 44 I 5.0844 8.6509 122.7522 59.5141 41.3901 174.0786 45 F 5.0284 9.5065 128.5697 56.6894 42.1246 174.8311 46 A 3.3657 9.0866 130.1635 53.0700 15.6766 177.3242 47 G 3.9450 7.9005 108.0727 45.2678 0.0000 172.9602 48 K 4.4564 7.9570 121.7223 54.6985 33.6829 174.6242 49 Q 4.6849 8.3932 126.7526 55.3750 30.0176 174.9704 50 L 3.8865 8.6148 127.5964 54.4106 42.4435 176.1653 51 E 4.4743 9.4680 125.9068 55.0127 31.1816 175.5846 52 D 4.4935 8.6584 126.4305 55.9764 41.4350 176.9341 53 G 3.9644 8.6981 111.3655 45.1867 0.0000 173.4914 54 R 4.5466 7.5343 117.4303 54.7488 32.4104 175.2028 55 T 4.9269 8.3193 109.4533 59.7573 71.3775 175.7178 56 L 4.0110 8.4628 121.8995 58.1410 41.4896 180.1721 57 S 4.1068 7.9875 113.5403 61.5446 62.5868 176.1485 58 D 4.5259 7.6700 121.4691 56.4285 40.5482 177.2070 59 Y 4.5323 7.7324 114.6032 56.2727 39.2543 174.6604 60 N 4.1158 8.3415 117.8769 54.4730 37.9127 174.1518 61 I 3.8232 7.6087 117.3955 60.1265 38.2840 175.6818 62 Q 4.6600 8.1218 123.8635 52.8610 31.8167 174.9100 63 K 4.0516 8.3204 117.6392 58.9214 32.4939 176.7436 64 E 3.2416 9.1120 119.6346 56.8313 27.8141 174.8653 65 S 4.5910 7.7477 115.7730 58.9646 64.4326 173.1912 66 T 5.2030 8.6619 117.6268 62.0803 70.7728 173.6729 67 L 5.0925 8.9842 126.4394 53.4944 45.0002 175.1146 68 H 5.2733 9.1316 118.7504 54.1213 31.6430 173.3418 69 L 4.9903 8.7136 125.1194 53.7432 42.9827 175.7690 70 V 4.5693 8.7537 126.3308 61.1203 34.8108 174.0586 71 L 5.3365 8.2768 123.5368 53.0500 44.6878 175.9852 72 R 4.4676 8.9061 124.4589 55.1580 31.4675 176.2753 73 L 4.3747 8.2272 124.0576 55.0327 42.6177 176.3597 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 2.07 2.24 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 2.46 2.69 0.00 2 Q 8.02 4.81 0.00 2.33 1.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.19 6.69 0.00 0.00 0.00 0.00 0.00 2.01 2.33 0.00 3 I 9.41 4.36 1.83 0.00 0.00 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.10 1.02 0.74 0.00 0.00 4 F 8.66 5.51 0.00 2.99 2.89 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 5 V 9.25 4.79 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 1.03 0.00 0.00 0.94 0.00 0.00 6 K 8.91 5.01 0.00 1.71 1.49 0.00 1.63 0.00 0.00 1.68 0.00 0.00 2.86 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.30 1.32 7.81 7 T 8.52 4.69 4.26 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 1.25 0.00 0.00 8 L 8.39 4.20 0.00 1.67 1.77 0.92 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.88 0.00 0.00 0.00 0.00 0.00 0.00 9 T 8.19 3.96 4.24 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 1.22 0.00 0.00 10 G 7.67 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 0.00 0.00 0.00 11 K 7.48 3.70 0.00 1.83 1.75 0.00 1.61 0.00 0.00 1.65 0.00 0.00 3.13 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.46 1.45 7.81 12 T 8.30 5.20 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 1.24 0.00 0.00 13 I 8.67 4.71 2.00 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 1.38 0.86 0.93 0.00 0.00 14 T 8.70 5.06 4.33 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 1.24 0.00 0.00 15 L 8.94 4.78 0.00 1.52 1.47 0.92 0.54 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 16 E 8.73 4.79 0.00 1.93 1.83 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 0.00 2.20 2.43 0.00 17 V 8.77 4.73 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 0.70 0.00 0.00 0.85 0.00 0.00 18 E 9.07 4.78 0.00 1.83 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 0.00 2.20 2.38 0.00 19 P 0.00 4.34 0.00 2.15 2.06 0.00 3.56 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 2.08 2.03 0.00 20 S 7.83 4.34 0.00 3.96 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 21 D 8.01 4.40 0.00 2.80 2.62 0.00 0.00 0.00 0.00 0.00 0.00 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 T 8.25 4.65 4.44 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 1.22 0.00 0.00 23 I 8.36 3.76 1.90 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 1.83 1.03 0.89 0.00 0.00 24 E 8.11 3.96 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 2.40 2.46 0.00 25 N 7.89 4.27 0.00 2.97 2.87 0.00 0.00 6.71 7.53 0.00 0.00 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 V 7.51 3.61 2.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.96 0.00 0.00 27 K 8.48 4.33 0.00 1.97 1.84 0.00 1.73 0.00 0.00 1.94 0.00 0.00 3.00 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.62 1.47 7.81 28 A 8.22 4.01 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 29 K 7.88 4.00 0.00 1.96 1.86 0.00 1.64 0.00 0.00 1.63 0.00 0.00 2.92 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.45 1.81 7.81 30 I 7.74 3.85 2.14 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 0.82 0.91 0.00 0.00 31 Q 8.12 4.30 0.00 2.20 2.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.34 6.82 0.00 0.00 0.00 0.00 0.00 2.36 2.34 0.00 32 D 7.75 4.32 0.00 2.92 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 33 K 7.80 4.30 0.00 1.77 1.87 0.00 1.68 0.00 0.00 1.71 0.00 0.00 3.03 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.48 1.71 7.81 34 E 8.31 4.55 0.00 2.06 1.87 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 2.23 2.40 0.00 35 G 8.31 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 36 I 7.15 4.20 1.87 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 1.30 0.81 0.95 0.00 0.00 37 P 0.00 4.43 0.00 2.39 1.98 0.00 3.86 0.00 0.00 3.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.11 2.10 0.00 38 P 0.00 4.24 0.00 2.17 2.10 0.00 3.58 0.00 0.00 4.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.11 2.08 0.00 39 D 7.93 4.25 0.00 2.78 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 40 Q 8.66 4.36 0.00 2.27 2.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.95 7.02 0.00 0.00 0.00 0.00 0.00 2.49 2.32 0.00 41 Q 7.41 4.70 0.00 1.99 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.36 6.74 0.00 0.00 0.00 0.00 0.00 2.37 2.53 0.00 42 R 9.09 4.69 0.00 1.66 1.80 0.00 3.42 0.00 0.00 3.17 7.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 1.71 0.00 43 L 8.48 4.97 0.00 1.55 1.53 0.89 0.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 0.00 0.00 0.00 0.00 0.00 0.00 44 I 8.65 5.08 1.91 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 1.12 0.87 0.95 0.00 0.00 45 F 9.51 5.03 0.00 2.90 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 46 A 9.09 3.37 0.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 G 7.90 3.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 K 7.96 4.46 0.00 1.79 1.80 0.00 1.78 0.00 0.00 1.90 0.00 0.00 3.07 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.45 1.42 7.81 49 Q 8.39 4.68 0.00 2.11 1.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.68 6.72 0.00 0.00 0.00 0.00 0.00 2.31 2.50 0.00 50 L 8.61 3.89 0.00 1.40 1.29 0.65 -0.02 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 51 E 9.47 4.47 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 2.34 2.34 0.00 52 D 8.66 4.49 0.00 2.73 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 53 G 8.70 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 0.00 0.00 0.00 54 R 7.53 4.55 0.00 2.12 1.93 0.00 2.99 0.00 0.00 3.08 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.72 0.00 55 T 8.32 4.93 4.46 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 56 L 8.46 4.01 0.00 1.83 1.68 0.88 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.85 0.00 0.00 0.00 0.00 0.00 0.00 57 S 7.99 4.11 0.00 4.06 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 58 D 7.67 4.53 0.00 2.62 2.42 0.00 0.00 0.00 0.00 0.00 0.00 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 Y 7.73 4.53 0.00 3.01 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 60 N 8.34 4.12 0.00 2.84 2.97 0.00 0.00 7.11 7.89 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 61 I 7.61 3.82 1.61 0.00 0.00 0.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.30 0.17 0.50 0.00 0.00 62 Q 8.12 4.66 0.00 2.06 1.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.79 6.92 0.00 0.00 0.00 0.00 0.00 2.26 2.24 0.00 63 K 8.32 4.05 0.00 1.78 1.78 0.00 1.66 0.00 0.00 1.68 0.00 0.00 2.97 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.39 1.46 7.81 64 E 9.11 3.24 0.00 2.15 2.32 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 2.24 2.24 0.00 65 S 7.75 4.59 0.00 3.78 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 66 T 8.66 5.20 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 1.22 0.00 0.00 67 L 8.98 5.09 0.00 1.59 1.59 0.85 1.05 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 68 H 9.13 5.27 0.00 3.13 3.21 0.00 5.79 0.00 0.00 0.00 0.00 6.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 L 8.71 4.99 0.00 1.61 1.59 0.93 0.79 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 70 V 8.75 4.57 2.09 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 1.01 0.00 0.00 0.94 0.00 0.00 71 L 8.28 5.34 0.00 1.50 1.52 0.93 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 0.00 0.00 0.00 0.00 0.00 0.00 72 R 8.91 4.47 0.00 1.80 1.81 0.00 3.20 0.00 0.00 3.23 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.60 0.00 73 L 8.23 4.37 0.00 1.62 1.48 0.92 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