NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 A 4.5325 8.1227 123.6176 52.3961 20.8940 178.6382 2 E 3.8841 8.3151 116.0154 59.0998 29.3766 177.1597 3 A 3.9662 8.7990 121.7203 54.8627 18.8967 178.9491 4 W 4.2137 8.1314 117.0589 60.0837 29.1240 177.9352 5 Y 4.4621 8.5208 119.3998 61.0431 38.3248 177.8233 6 N 4.1972 8.5777 117.5284 56.0406 38.5978 177.0293 7 L 3.8798 8.2964 122.2328 58.0849 42.0484 179.0638 8 G 3.4871 8.5091 105.9559 48.1388 0.0000 175.2959 9 N 4.4877 8.7435 120.4532 55.2617 38.2655 177.4496 10 A 3.9195 8.1156 122.2667 55.4161 18.4233 179.3355 11 Y 4.0657 7.9914 115.3039 61.1464 37.8005 177.9929 12 Y 3.9799 8.4294 120.8256 60.9091 38.7413 178.3733 13 K 4.0206 8.3309 118.0208 59.4491 32.2092 178.2451 14 Q 4.3397 7.5005 115.4296 55.2134 28.8212 176.5064 15 G 3.0781 7.5826 108.2251 46.4545 0.0000 175.7457 16 D 4.4680 7.4651 122.2918 52.9729 37.8185 176.6143 17 Y 4.2390 7.1474 120.8866 60.6804 38.4560 177.5824 18 D 4.2122 7.9607 119.9545 56.3751 39.7161 178.3010 19 E 3.5305 7.8829 119.3993 58.7286 29.3161 178.8386 20 A 3.7968 7.9332 120.7771 55.2550 18.3993 179.5436 21 I 3.6656 7.7115 118.4286 64.6200 37.0562 178.4425 22 E 3.8598 7.8842 118.1756 59.6078 29.1276 178.7341 23 Y 4.2333 7.5303 117.3538 60.5984 38.0781 177.5257 24 Y 4.4685 8.1659 118.2326 61.3215 37.8887 178.5092 25 Q 3.9734 8.4419 121.5185 59.3338 28.5863 179.7820 26 K 3.6887 7.6327 124.7798 59.4393 31.6664 181.9318 27 A 4.2862 8.3443 122.4353 55.1208 18.0538 179.8194 28 L 3.9484 8.0531 119.5773 58.3066 41.6540 179.5932 29 E 4.0505 8.0264 117.8329 61.1336 29.6007 181.2227 30 L 4.6423 7.4176 118.6237 55.7554 42.9387 176.5793 31 D 4.6978 8.3417 119.1157 51.3898 41.2911 173.7921 32 P 4.5480 0.0000 0.0000 64.4198 31.6862 177.9577 33 R 4.6479 8.1093 116.4376 55.9852 29.8735 182.3176 34 S 4.4256 7.8721 114.5708 58.2955 62.4112 174.2240 35 A 4.3410 8.6641 135.0000 55.7435 18.3064 179.3196 36 E 4.0113 8.1175 116.2852 61.2654 29.7058 181.6665 37 A 4.1511 7.7625 121.8156 54.5785 18.4193 179.6411 38 W 4.3166 7.9611 117.5445 60.2089 29.0900 177.9340 39 Y 4.5134 8.6780 119.6695 61.2403 38.2820 178.1185 40 N 4.1440 8.3572 117.0296 55.5285 38.5071 177.3035 41 L 4.2076 7.9729 122.5350 58.1760 42.2271 179.1663 42 G 3.4952 8.5352 106.0454 47.9285 0.0000 175.3009 43 N 4.4893 8.4610 119.0187 55.9908 38.5324 177.3753 44 A 4.2010 8.4589 122.1944 55.5888 18.5757 179.3783 45 Y 3.9960 8.3272 115.3468 61.1515 37.8533 177.7986 46 Y 3.9977 8.7073 120.8983 60.9209 38.6851 178.6405 47 K 3.9093 8.2172 118.0802 59.0787 32.0420 178.5239 48 Q 4.1694 7.3672 115.6600 55.8656 28.8629 176.8702 49 G 3.1670 7.4919 108.4362 45.9292 0.0000 174.9939 50 D 4.4181 7.4124 121.3025 53.0019 38.9315 176.1588 51 Y 4.3073 7.5107 124.3453 60.9264 38.4555 177.6712 52 D 4.3419 8.1251 122.0180 58.0567 39.9758 182.2395 53 E 3.6251 7.9771 119.4879 58.8884 29.5745 178.3926 54 A 3.7177 7.8127 120.8888 55.2264 18.2684 179.5265 55 I 3.6977 7.8831 118.1530 64.5785 37.2261 177.8757 56 E 3.7023 7.6403 119.6385 59.8238 29.2233 178.6077 57 Y 4.4658 7.5633 116.0798 60.9904 38.0154 177.4906 58 Y 4.6806 8.4146 118.2248 61.4877 38.0043 178.8121 59 Q 4.0616 8.6019 119.2402 58.7302 28.8598 178.8099 60 K 3.7636 7.9160 119.0999 59.1313 31.9640 179.2579 61 A 4.1168 8.3550 121.2327 55.3578 18.1955 179.7908 62 L 4.1502 8.0782 116.4279 57.7687 41.6905 179.0512 63 E 4.0597 8.0425 118.8527 59.2108 29.6273 178.5916 64 L 4.4295 7.7274 118.1395 56.6294 42.2610 176.8456 65 D 4.4537 7.8308 118.0179 53.0441 42.0115 172.1511 66 P 4.6724 0.0000 0.0000 62.8034 31.5230 178.0781 67 R 4.0078 8.0111 120.2313 58.9470 30.3197 176.6131 68 S 4.2284 7.7905 115.9572 58.2833 62.3830 173.3731 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 A 8.12 4.53 1.44 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 2 E 8.32 3.88 0.00 2.17 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 2.45 2.57 0.00 3 A 8.80 3.97 1.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 W 8.13 4.21 0.00 3.67 3.57 0.00 0.00 0.00 0.00 0.00 0.00 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 Y 8.52 4.46 0.00 3.21 3.36 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 6 N 8.58 4.20 0.00 2.78 2.82 0.00 0.00 6.70 6.28 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 7 L 8.30 3.88 0.00 1.82 1.77 0.06 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.38 0.00 0.00 0.00 0.00 0.00 0.00 8 G 8.51 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 9 N 8.74 4.49 0.00 2.81 2.81 0.00 0.00 6.45 7.11 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 10 A 8.12 3.92 1.19 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 0.00 0.00 0.00 0.00 0.00 11 Y 7.99 4.07 0.00 3.17 3.04 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 12 Y 8.43 3.98 0.00 3.30 3.20 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 0.00 0.00 0.00 0.00 13 K 8.33 4.02 0.00 1.94 1.91 0.00 1.85 0.00 0.00 1.89 0.00 0.00 3.10 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.79 1.69 7.81 14 Q 7.50 4.34 0.00 2.18 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.22 6.25 0.00 0.00 0.00 0.00 0.00 2.41 2.40 0.00 15 G 7.58 3.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 D 7.47 4.47 0.00 2.97 2.82 0.00 0.00 0.00 0.00 0.00 0.00 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 Y 7.15 4.24 0.00 2.96 2.88 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 0.00 0.00 0.00 18 D 7.96 4.21 0.00 2.75 2.84 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 19 E 7.88 3.53 0.00 1.62 1.12 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 1.86 2.11 0.00 20 A 7.93 3.80 1.44 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 21 I 7.71 3.67 1.85 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.15 0.50 0.83 0.00 0.00 22 E 7.88 3.86 0.00 1.88 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 1.47 1.53 0.00 23 Y 7.53 4.23 0.00 3.03 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 24 Y 8.17 4.47 0.00 3.06 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 25 Q 8.44 3.97 0.00 2.12 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.83 6.83 0.00 0.00 0.00 0.00 0.00 2.28 2.51 0.00 26 K 7.63 3.69 0.00 1.71 1.81 0.00 1.82 0.00 0.00 1.65 0.00 0.00 2.89 0.00 0.00 2.81 0.00 0.00 0.00 0.00 1.37 1.32 7.81 27 A 8.34 4.29 1.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 L 8.05 3.95 0.00 1.33 1.06 -0.13 -0.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.11 0.00 0.00 0.00 0.00 0.00 0.00 29 E 8.03 4.05 0.00 2.05 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 2.27 2.24 0.00 30 L 7.42 4.64 0.00 1.73 1.78 1.10 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.26 0.00 0.00 0.00 0.00 0.00 0.00 31 D 8.34 4.70 0.00 2.66 2.46 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 0.00 32 P 0.00 4.55 0.00 2.23 2.24 0.00 3.73 0.00 0.00 3.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.08 2.11 0.00 33 R 8.11 4.65 0.00 1.83 1.77 0.00 3.26 0.00 0.00 3.15 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 1.40 0.00 34 S 7.87 4.43 0.00 3.75 3.68 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 35 A 8.66 4.34 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 36 E 8.12 4.01 0.00 1.99 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 2.32 1.95 0.00 37 A 7.76 4.15 1.12 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 0.00 0.00 38 W 7.96 4.32 0.00 3.64 3.45 0.00 0.00 0.00 0.00 0.00 0.00 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 Y 8.68 4.51 0.00 3.27 3.30 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 40 N 8.36 4.14 0.00 2.32 2.09 0.00 0.00 6.71 6.07 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 41 L 7.97 4.21 0.00 1.97 1.89 -0.08 1.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 0.00 0.00 0.00 0.00 0.00 0.00 42 G 8.54 3.50 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 N 8.46 4.49 0.00 2.81 3.02 0.00 0.00 6.92 7.48 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 44 A 8.46 4.20 1.66 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 0.00 0.00 0.00 0.00 0.00 0.00 45 Y 8.33 4.00 0.00 3.05 3.09 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 0.00 0.00 0.00 0.00 46 Y 8.71 4.00 0.00 3.15 3.18 0.00 0.00 0.00 0.00 0.00 0.00 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 K 8.22 3.91 0.00 0.79 0.74 0.00 1.68 0.00 0.00 1.82 0.00 0.00 3.16 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.64 1.09 7.81 48 Q 7.37 4.17 0.00 2.07 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.22 5.96 0.00 0.00 0.00 0.00 0.00 2.37 2.38 0.00 49 G 7.49 3.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 D 7.41 4.42 0.00 2.73 2.65 0.00 0.00 0.00 0.00 0.00 0.00 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 Y 7.51 4.31 0.00 3.02 2.88 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 0.00 0.00 0.00 52 D 8.13 4.34 0.00 2.68 2.67 0.00 0.00 0.00 0.00 0.00 0.00 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 E 7.98 3.63 0.00 1.80 1.34 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 1.47 1.51 0.00 54 A 7.81 3.72 1.42 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 0.00 0.00 55 I 7.88 3.70 2.01 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 1.51 0.83 0.95 0.00 0.00 56 E 7.64 3.70 0.00 1.76 1.44 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 1.67 1.82 0.00 57 Y 7.56 4.47 0.00 3.08 3.36 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 58 Y 8.41 4.68 0.00 3.28 3.06 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 0.00 0.00 0.00 0.00 59 Q 8.60 4.06 0.00 2.28 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.34 6.81 0.00 0.00 0.00 0.00 0.00 2.38 2.44 0.00 60 K 7.92 3.76 0.00 1.49 0.83 0.00 1.03 0.00 0.00 0.61 0.00 0.00 2.57 0.00 0.00 2.86 0.00 0.00 0.00 0.00 0.94 1.11 7.81 61 A 8.35 4.12 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 0.00 0.00 0.00 0.00 0.00 0.00 62 L 8.08 4.15 0.00 1.65 1.75 0.94 1.19 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 63 E 8.04 4.06 0.00 2.00 2.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.28 2.32 0.00 64 L 7.73 4.43 0.00 1.87 1.76 1.14 0.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.39 0.00 0.00 0.00 0.00 0.00 0.00 65 D 7.83 4.45 0.00 2.59 2.51 0.00 0.00 0.00 0.00 0.00 0.00 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 P 0.00 4.67 0.00 2.20 2.18 0.00 3.80 0.00 0.00 3.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.96 1.97 0.00 67 R 8.01 4.01 0.00 1.86 1.99 0.00 3.13 0.00 0.00 3.13 7.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.64 0.00 68 S 7.79 4.23 0.00 3.67 3.50 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 0.00 0.00 0.00 0.00