NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 21 K 4.3278 8.3101 121.8231 55.7965 33.6457 175.3447 22 A 3.8186 8.5736 129.3369 51.2858 19.0808 172.8766 23 V 2.0000 8.2206 123.0586 65.3852 32.5103 175.7044 24 Y 3.9044 7.8585 119.1998 60.2118 38.4597 176.6203 25 L 4.4874 7.7615 116.8165 54.2693 42.5489 176.9065 26 W 4.6100 8.1213 121.2832 57.0588 29.5055 176.4343 27 T 4.7087 9.0866 114.7706 60.6845 70.8533 176.1571 28 V 3.9514 8.1741 121.6095 64.6749 31.1978 178.2744 29 S 4.1387 8.1381 115.3579 61.4405 62.6030 176.2716 30 D 4.0855 8.0019 121.3158 57.1742 40.4749 178.9845 31 V 3.7692 8.0296 118.7700 66.2511 31.5862 178.0355 32 L 4.1202 8.5750 118.9541 57.6130 41.3887 179.5462 33 K 3.8713 8.1824 119.5988 59.1324 32.1683 178.4913 34 W 4.1173 8.1588 128.8867 60.7495 30.5384 177.2002 35 Y 2.7181 8.5113 119.6085 60.4265 37.9618 178.2579 36 R 3.8922 7.8653 117.8218 59.2027 30.1951 178.7672 37 R 3.8618 7.6113 117.6802 58.8729 30.1870 177.3067 38 H 4.5863 7.5486 113.2482 55.2811 30.7956 174.4743 39 C 4.7186 7.5861 119.7302 58.8364 28.6013 176.3871 40 G 3.4924 7.8880 109.7451 48.2515 0.0000 174.7462 41 E 4.1434 7.8246 116.9336 56.9063 29.8939 175.9069 42 Y 4.9410 7.8062 117.5365 57.8017 39.3327 177.6457 43 T 4.2155 8.2580 117.0544 64.8496 67.7262 175.6155 44 Q 3.9347 8.2276 118.5509 58.9385 28.4748 176.9282 45 Y 4.5902 8.0503 114.4145 58.0408 38.7558 176.9191 46 E 3.5363 8.6282 122.4421 59.2632 29.6147 178.3889 47 Q 4.1074 8.1588 118.7829 58.6925 29.0288 177.8483 48 L 4.0740 8.0815 120.4974 57.9652 41.5260 179.3473 49 F 3.8880 8.2659 117.1849 60.2441 38.8132 177.6853 50 A 4.0420 8.0412 119.9744 55.3995 18.2206 179.6056 51 Q 3.9296 8.3528 115.5665 59.0755 28.8710 177.2342 52 H 4.5134 8.3874 112.6108 54.7945 29.1101 174.3258 53 D 4.2746 7.8322 117.8891 55.2690 39.4602 175.2237 54 I 4.0383 8.0319 120.9721 60.8963 36.4888 176.7072 55 T 4.4408 8.2006 117.3091 60.2841 71.5627 175.3988 56 G 3.7115 8.8842 107.7422 48.2829 0.0000 176.0761 57 R 3.7548 7.7373 118.5632 58.8362 30.3808 178.5727 58 A 4.1232 7.7769 120.7585 54.9303 17.7984 179.3653 59 L 3.9777 8.1995 119.2868 58.2633 41.9305 178.8271 60 L 3.9910 7.7098 116.8141 56.2282 41.7040 177.6689 61 R 4.5374 7.0916 117.1623 56.3492 32.2174 176.7734 62 I 3.9383 7.7688 110.9423 61.0720 38.2136 175.5633 63 T 4.6114 8.4274 112.1189 59.3378 72.7139 174.5849 64 D 3.7082 6.9680 120.1031 57.4580 40.8805 178.5827 65 S 4.0175 7.6574 113.9388 61.4053 62.9005 176.3568 66 S 4.0363 7.9067 118.6934 61.3962 62.5844 176.5655 67 L 3.8719 7.7159 121.3961 57.9780 41.4726 179.4580 68 Q 4.1755 7.7959 120.5528 58.7638 28.7272 178.5428 69 R 3.9608 7.9102 118.2878 59.3128 30.1434 178.5990 70 M 4.1165 7.8899 117.5561 56.0891 31.9028 176.9048 71 G 4.1000 7.1529 106.2803 45.5071 0.0000 175.3655 72 V 3.9791 7.8569 122.8590 61.7020 29.7409 176.2074 73 T 4.1201 7.8733 113.5223 62.9170 69.9597 176.3194 74 D 4.4222 8.0860 122.4212 54.0084 42.1053 175.9599 75 N 4.2879 8.8127 124.9297 56.6992 38.8984 177.5399 76 R 4.0152 7.9640 118.8139 59.2425 30.2326 178.7397 77 D 4.2090 8.8059 119.0443 57.3651 40.8393 178.8094 78 R 3.7498 8.0994 119.3756 59.2488 30.0077 177.9189 79 E 3.9986 8.6759 119.3286 59.4472 29.4366 178.8341 80 A 3.9366 7.7340 120.2399 55.0882 18.4167 179.7673 81 I 3.5986 7.5493 118.3220 64.1527 37.1555 178.1979 82 W 4.4964 8.6242 129.6963 60.9626 30.4300 178.1383 83 R 3.7595 8.3151 117.7607 59.3161 29.4265 178.9394 84 E 4.0745 8.0526 118.4081 59.3340 29.3250 179.4886 85 I 3.6558 7.8153 119.9109 64.3430 37.1438 178.6712 86 V 3.1749 7.2985 119.2210 65.4984 31.2337 177.7950 87 K 3.8028 8.2343 119.8568 59.6514 32.0023 178.4740 88 Q 3.8831 8.1943 119.6654 59.2462 28.8960 178.3188 89 R 3.7571 8.0183 119.3206 59.1652 29.9785 179.0187 90 L 3.9160 8.2253 119.1374 57.5546 41.1512 179.3484 91 K 3.8429 8.0946 119.5458 59.8704 31.8914 178.8328 92 T 3.7803 7.6169 114.5051 66.8368 68.4427 176.0679 93 D 4.4386 8.1554 119.7967 57.4288 40.9154 178.7010 94 I 3.8305 7.7768 119.4038 64.2137 37.0947 176.0819 95 M 4.2169 7.5083 122.7990 55.5687 31.7406 175.9599 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 21 K 8.31 4.33 0.00 1.89 2.22 0.00 1.84 0.00 0.00 1.96 0.00 0.00 3.31 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.71 1.62 7.81 22 A 8.57 3.82 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 23 V 8.22 2.00 1.50 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.00 -0.25 0.00 0.00 24 Y 7.86 3.90 0.00 2.81 2.95 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 0.00 0.00 0.00 25 L 7.76 4.49 0.00 1.94 1.79 1.00 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 0.00 0.00 0.00 0.00 0.00 0.00 26 W 8.12 4.61 0.00 3.47 3.05 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 27 T 9.09 4.71 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 1.25 0.00 0.00 28 V 8.17 3.95 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 1.12 0.00 0.00 1.01 0.00 0.00 29 S 8.14 4.14 0.00 3.88 3.95 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 0.00 0.00 0.00 30 D 8.00 4.09 0.00 2.83 1.85 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 0.00 0.00 0.00 0.00 31 V 8.03 3.77 2.48 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 1.35 0.00 0.00 1.25 0.00 0.00 32 L 8.58 4.12 0.00 1.84 1.74 0.96 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.86 0.00 0.00 0.00 0.00 0.00 0.00 33 K 8.18 3.87 0.00 1.75 1.83 0.00 1.58 0.00 0.00 1.50 0.00 0.00 2.71 0.00 0.00 2.81 0.00 0.00 0.00 0.00 1.34 1.38 7.81 34 W 8.16 4.12 0.00 3.04 3.31 0.00 0.00 0.00 0.00 0.00 0.00 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 Y 8.51 2.72 0.00 2.97 2.92 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 36 R 7.87 3.89 0.00 1.92 1.92 0.00 3.21 0.00 0.00 3.26 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 1.86 0.00 37 R 7.61 3.86 0.00 1.77 1.90 0.00 3.15 0.00 0.00 3.18 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 1.47 0.00 38 H 7.55 4.59 0.00 2.26 3.24 0.00 5.65 0.00 0.00 0.00 0.00 7.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 C 7.59 4.72 0.00 1.23 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 0.00 0.00 0.00 0.00 40 G 7.89 3.49 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 0.00 41 E 7.82 4.14 0.00 1.43 1.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.13 2.10 0.00 42 Y 7.81 4.94 0.00 3.12 3.32 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 0.00 0.00 0.00 43 T 8.26 4.22 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 1.21 0.00 0.00 44 Q 8.23 3.93 0.00 1.93 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.44 6.67 0.00 0.00 0.00 0.00 0.00 2.05 1.16 0.00 45 Y 8.05 4.59 0.00 3.37 3.16 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 46 E 8.63 3.54 0.00 2.23 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 2.32 2.23 0.00 47 Q 8.16 4.11 0.00 2.23 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.34 6.66 0.00 0.00 0.00 0.00 0.00 2.44 2.54 0.00 48 L 8.08 4.07 0.00 1.80 1.62 1.16 1.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.81 0.00 0.00 0.00 0.00 0.00 0.00 49 F 8.27 3.89 0.00 3.16 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 50 A 8.04 4.04 1.36 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 0.00 0.00 0.00 51 Q 8.35 3.93 0.00 2.00 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.57 6.94 0.00 0.00 0.00 0.00 0.00 2.39 2.60 0.00 52 H 8.39 4.51 0.00 3.13 3.26 0.00 5.81 0.00 0.00 0.00 0.00 6.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 D 7.83 4.27 0.00 2.79 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 54 I 8.03 4.04 2.20 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 1.46 0.82 1.15 0.00 0.00 55 T 8.20 4.44 4.39 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 1.23 0.00 0.00 56 G 8.88 3.71 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 0.00 0.00 0.00 57 R 7.74 3.75 0.00 1.58 1.79 0.00 2.21 0.00 0.00 2.80 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.50 1.22 0.00 58 A 7.78 4.12 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 59 L 8.20 3.98 0.00 1.90 1.70 1.00 0.07 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 60 L 7.71 3.99 0.00 1.78 1.66 0.86 0.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 0.00 0.00 0.00 0.00 0.00 0.00 61 R 7.09 4.54 0.00 2.08 1.97 0.00 3.19 0.00 0.00 3.28 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.70 0.00 62 I 7.77 3.94 1.97 0.00 0.00 1.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 0.83 1.03 0.00 0.00 63 T 8.43 4.61 4.02 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 1.22 0.00 0.00 64 D 6.97 3.71 0.00 1.58 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 0.00 0.00 0.00 0.00 65 S 7.66 4.02 0.00 3.99 3.98 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 0.00 0.00 0.00 66 S 7.91 4.04 0.00 3.96 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 67 L 7.72 3.87 0.00 1.87 1.67 1.19 0.89 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 68 Q 7.80 4.18 0.00 2.06 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.39 6.80 0.00 0.00 0.00 0.00 0.00 2.31 2.22 0.00 69 R 7.91 3.96 0.00 1.90 1.93 0.00 3.19 0.00 0.00 3.19 7.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.77 0.00 70 M 7.89 4.12 0.00 1.71 2.03 0.00 0.00 0.00 0.00 0.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.50 1.85 0.00 71 G 7.15 4.10 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 0.00 72 V 7.86 3.98 1.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.36 0.00 0.00 0.67 0.00 0.00 73 T 7.87 4.12 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 1.22 0.00 0.00 74 D 8.09 4.42 0.00 2.93 2.73 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 75 N 8.81 4.29 0.00 2.78 2.85 0.00 0.00 7.12 7.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 R 7.96 4.02 0.00 1.92 2.05 0.00 3.16 0.00 0.00 3.39 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.76 1.75 0.00 77 D 8.81 4.21 0.00 2.84 2.69 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 78 R 8.10 3.75 0.00 1.96 1.98 0.00 3.27 0.00 0.00 3.22 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.58 0.00 79 E 8.68 4.00 0.00 2.02 2.23 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 2.37 2.53 0.00 80 A 7.73 3.94 0.98 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 0.00 0.00 0.00 0.00 0.00 81 I 7.55 3.60 1.94 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 1.44 0.61 1.35 0.00 0.00 82 W 8.62 4.50 0.00 3.45 3.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 R 8.32 3.76 0.00 2.04 1.96 0.00 3.21 0.00 0.00 3.22 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 1.97 0.00 84 E 8.05 4.07 0.00 2.15 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 2.47 2.48 0.00 85 I 7.82 3.66 1.64 0.00 0.00 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 1.65 1.26 0.67 0.00 0.00 86 V 7.30 3.17 1.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.88 0.00 0.00 -0.00 0.00 0.00 87 K 8.23 3.80 0.00 1.93 2.00 0.00 1.87 0.00 0.00 1.61 0.00 0.00 2.92 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.46 1.46 7.81 88 Q 8.19 3.88 0.00 2.18 1.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.39 6.56 0.00 0.00 0.00 0.00 0.00 1.69 1.98 0.00 89 R 8.02 3.76 0.00 1.86 1.84 0.00 2.99 0.00 0.00 3.08 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 1.61 0.00 90 L 8.23 3.92 0.00 1.76 1.68 0.88 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 0.00 0.00 0.00 0.00 0.00 0.00 91 K 8.09 3.84 0.00 1.81 1.92 0.00 1.66 0.00 0.00 1.69 0.00 0.00 2.99 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.41 1.47 7.81 92 T 7.62 3.78 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 1.07 0.00 0.00 93 D 8.16 4.44 0.00 2.60 2.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 94 I 7.78 3.83 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 1.51 0.32 0.90 0.00 0.00 95 M 7.51 4.22 0.00 1.99 2.14 0.00 0.00 0.00 0.00 0.00 1.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.80 2.47 0.00