NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4058 8.3049 120.3445 55.1080 34.0971 176.0261 2 K 4.1703 7.7417 117.1629 53.9465 35.7059 172.0237 3 E 3.7811 9.6657 125.8720 56.9674 30.7772 176.1254 4 T 3.7163 8.2978 122.4682 63.2265 68.9115 174.8971 5 R 3.6125 7.2102 125.6720 55.0457 31.9580 173.8673 6 Y 4.7743 7.5319 114.8174 57.2006 41.8013 174.0865 7 C 4.2912 9.3582 121.9672 59.5739 30.0651 173.9532 8 A 4.0878 8.4773 128.9144 54.1402 18.5141 178.8385 9 V 4.0004 7.4251 114.1445 63.8636 32.9021 176.8179 10 C 4.7976 7.3967 108.0339 55.9473 30.5262 171.2121 11 N 4.5321 7.5883 122.0801 53.8795 45.7800 176.5666 12 D 4.2334 8.7083 120.0682 54.8661 47.3800 173.5160 13 Y 4.5822 8.3687 118.2746 57.8161 37.7302 176.9404 14 A 4.3464 8.9430 128.2668 51.8025 19.2483 178.5594 15 S 4.2398 9.0808 115.9191 59.3559 63.3367 174.8136 16 G 4.2133 6.6685 106.4643 45.0870 0.0000 170.6999 17 Y 4.0316 7.6681 120.2638 56.9164 39.4537 174.6196 18 H 4.6474 8.0799 121.2590 57.5011 32.5914 174.0517 19 Y 4.1453 8.9018 114.3420 58.7468 38.5348 175.4537 20 G 3.3140 6.4524 112.9847 44.9574 0.0000 172.6638 21 V 4.0630 5.8136 112.8685 58.9325 35.9623 175.1143 22 W 4.7472 8.5191 122.8288 56.4632 26.7004 175.7962 23 S 4.9720 7.6515 116.0267 56.0901 65.0046 175.5118 24 C 4.4161 8.4450 115.4620 58.9110 29.1800 171.9697 25 E 4.6070 8.4538 115.1747 58.7555 30.6081 178.3929 26 G 3.6645 7.8460 105.0821 47.9759 0.0000 175.0400 27 C 4.2750 8.2288 117.4198 60.5971 29.0507 175.8475 28 K 4.0942 7.5330 120.8430 59.3478 32.1113 178.2400 29 A 4.2542 8.7367 121.5337 55.0738 18.3741 179.0253 30 F 3.9992 8.4882 118.7905 61.7805 39.3263 176.9883 31 F 4.2645 8.3659 120.0794 61.2434 38.8373 176.9818 32 K 3.7992 7.9629 118.5048 59.2158 32.1489 178.2373 33 R 4.0512 7.7530 116.2301 57.3425 30.3744 176.1935 34 S 4.2962 7.0585 110.6265 57.7909 63.3546 173.5101 35 I 3.4343 6.6334 119.7458 61.9550 37.6546 172.7388 36 Q 3.8613 8.8482 124.1342 55.5384 28.0992 174.3285 37 G 3.5060 8.6465 110.8919 49.0920 0.0000 173.2276 38 H 3.8789 7.1367 126.5810 55.1126 27.6731 173.9130 39 N 4.4373 7.9343 118.5208 52.2491 38.9784 175.1254 40 D 4.9623 8.8788 120.0951 54.9891 40.8818 176.3352 41 Y 4.3461 8.3991 117.8780 58.3753 38.4523 175.6733 42 M 4.4131 8.0407 116.9762 54.8936 33.5432 173.7036 43 C 4.5498 8.1410 121.7275 57.3792 33.0402 172.9292 44 P 4.5253 0.0000 0.0000 63.1987 30.4819 175.6969 45 A 4.5312 9.2369 122.8799 52.6249 25.8929 178.2860 46 T 3.4131 8.0911 108.5229 64.3936 67.0300 172.0854 47 N 4.3159 8.0325 119.0294 54.2655 37.8370 175.4192 48 Q 4.5676 8.1666 120.7057 54.6058 33.2916 173.4591 49 C 5.0574 7.9466 117.6669 58.2758 31.2038 173.3440 50 T 4.2404 8.4722 120.6236 62.8206 69.0518 174.3178 51 I 4.2313 8.1158 127.3368 60.4651 38.6383 173.1146 52 D 4.6174 8.3152 123.4437 53.1915 44.4553 176.6686 53 K 3.8991 6.7720 119.1090 55.6860 34.4924 176.0190 54 N 4.0819 8.7095 118.6042 51.6457 36.5081 177.4559 55 R 3.9914 8.7906 121.7319 55.4247 31.3343 175.5656 56 R 3.6726 8.3213 112.8943 56.2364 28.9086 177.0728 57 K 4.9506 7.5404 113.6858 58.5906 34.6572 174.7566 58 S 4.4631 8.4980 108.8895 58.1549 62.6981 175.5180 59 C 4.4801 5.7800 118.4517 59.2017 27.0655 173.8604 60 Q 3.7388 7.7798 122.3943 59.1275 28.8040 178.7097 61 A 4.3441 7.8896 121.1464 55.5217 18.5814 179.3712 62 C 4.2681 8.0646 114.7039 62.5422 28.1301 176.2277 63 R 3.6773 7.9684 120.6812 59.2749 29.7053 177.8723 64 L 4.0848 8.3420 120.3272 58.5591 42.0843 178.8844 65 R 4.1212 8.5284 117.9881 59.6734 30.1440 179.2074 66 K 4.0436 8.3418 118.2437 59.6463 31.6087 179.2427 67 C 3.8905 8.3892 117.4009 62.8763 27.4206 175.7376 68 Y 4.2218 8.2325 118.5247 60.7065 37.1542 177.8722 69 E 4.0223 8.3879 120.5126 59.0457 29.7872 178.4089 70 V 3.6734 7.7924 118.2891 63.8106 32.1895 176.1189 71 G 3.7777 7.8156 104.8826 46.1729 0.0000 171.9520 72 M 4.5311 6.6843 117.2114 55.3018 34.3894 174.7702 73 M 4.5063 9.0694 110.5055 56.3268 33.5368 176.3150 74 K 4.6570 8.9619 126.0549 57.8899 33.7596 175.5224 75 G 4.1821 7.9445 111.2735 45.9707 0.0000 173.0310 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 8.30 4.41 0.00 1.96 2.14 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.46 2.55 0.00 2 K 7.74 4.17 0.00 1.72 1.55 0.00 1.79 0.00 0.00 1.64 0.00 0.00 2.89 0.00 0.00 2.75 0.00 0.00 0.00 0.00 1.31 1.45 7.81 3 E 9.67 3.78 0.00 1.86 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 2.28 2.37 0.00 4 T 8.30 3.72 4.32 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 1.27 0.00 0.00 5 R 7.21 3.61 0.00 1.00 1.71 0.00 3.10 0.00 0.00 3.07 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.86 1.14 0.00 6 Y 7.53 4.77 0.00 2.85 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 C 9.36 4.29 0.00 3.03 3.13 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 8 A 8.48 4.09 1.32 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 0.00 0.00 9 V 7.43 4.00 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 0.78 0.00 0.00 0.72 0.00 0.00 10 C 7.40 4.80 0.00 3.20 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 11 N 7.59 4.53 0.00 2.69 2.58 0.00 0.00 7.14 8.53 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 12 D 8.71 4.23 0.00 2.65 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 13 Y 8.37 4.58 0.00 2.95 3.03 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 0.00 0.00 0.00 0.00 14 A 8.94 4.35 1.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 S 9.08 4.24 0.00 4.13 4.14 0.00 0.00 0.00 0.00 0.00 0.00 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 G 6.67 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 0.00 0.00 0.00 0.00 17 Y 7.67 4.03 0.00 2.28 2.59 0.00 0.00 0.00 0.00 0.00 0.00 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 H 8.08 4.65 0.00 2.84 2.91 0.00 5.76 0.00 0.00 0.00 0.00 6.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 Y 8.90 4.15 0.00 2.86 3.12 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 20 G 6.45 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 0.00 0.00 0.00 21 V 5.81 4.06 1.98 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 0.95 0.00 0.00 0.77 0.00 0.00 22 W 8.52 4.75 0.00 3.46 3.25 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 0.00 0.00 0.00 0.00 23 S 7.65 4.97 0.00 4.16 3.85 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 24 C 8.44 4.42 0.00 3.18 3.12 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 25 E 8.45 4.61 0.00 2.07 1.98 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 2.36 2.43 0.00 26 G 7.85 3.66 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 0.00 27 C 8.23 4.28 0.00 3.16 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 28 K 7.53 4.09 0.00 2.24 2.12 0.00 1.87 0.00 0.00 1.76 0.00 0.00 2.84 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.73 1.83 7.81 29 A 8.74 4.25 1.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 F 8.49 4.00 0.00 3.13 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 31 F 8.37 4.26 0.00 3.03 3.11 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 32 K 7.96 3.80 0.00 2.02 1.84 0.00 1.86 0.00 0.00 1.60 0.00 0.00 2.97 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.64 1.66 7.81 33 R 7.75 4.05 0.00 1.77 1.75 0.00 3.22 0.00 0.00 3.10 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.61 0.00 34 S 7.06 4.30 0.00 3.33 3.48 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 0.00 0.00 0.00 0.00 35 I 6.63 3.43 1.71 0.00 0.00 -0.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.04 1.24 0.90 0.00 0.00 36 Q 8.85 3.86 0.00 2.17 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.42 7.04 0.00 0.00 0.00 0.00 0.00 2.21 2.28 0.00 37 G 8.65 3.51 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 0.00 0.00 0.00 38 H 7.14 3.88 0.00 3.11 3.27 0.00 5.74 0.00 0.00 0.00 0.00 7.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 N 7.93 4.44 0.00 2.11 2.43 0.00 0.00 5.19 7.73 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 40 D 8.88 4.96 0.00 2.81 2.80 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 0.00 0.00 0.00 41 Y 8.40 4.35 0.00 3.01 2.98 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 42 M 8.04 4.41 0.00 2.11 2.02 0.00 0.00 0.00 0.00 0.00 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.39 2.43 0.00 43 C 8.14 4.55 0.00 2.99 2.83 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 0.00 0.00 0.00 44 P 0.00 4.53 0.00 2.21 2.12 0.00 3.85 0.00 0.00 3.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.97 1.96 0.00 45 A 9.24 4.53 1.29 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 0.00 0.00 0.00 0.00 0.00 0.00 46 T 8.09 3.41 4.25 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 0.00 0.00 0.00 1.23 0.00 0.00 47 N 8.03 4.32 0.00 2.71 2.63 0.00 0.00 6.57 7.65 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 48 Q 8.17 4.57 0.00 1.92 1.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.21 6.93 0.00 0.00 0.00 0.00 0.00 2.23 2.39 0.00 49 C 7.95 5.06 0.00 3.09 2.87 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 50 T 8.47 4.24 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 1.18 0.00 0.00 51 I 8.12 4.23 1.81 0.00 0.00 0.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 0.66 0.86 0.00 0.00 52 D 8.32 4.62 0.00 2.66 2.43 0.00 0.00 0.00 0.00 0.00 0.00 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 K 6.77 3.90 0.00 1.67 1.82 0.00 1.69 0.00 0.00 1.73 0.00 0.00 2.81 0.00 0.00 3.13 0.00 0.00 0.00 0.00 1.46 1.54 7.81 54 N 8.71 4.08 0.00 2.88 2.79 0.00 0.00 5.56 7.65 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 55 R 8.79 3.99 0.00 1.91 2.06 0.00 3.39 0.00 0.00 3.26 7.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 1.65 0.00 56 R 8.32 3.67 0.00 2.16 2.16 0.00 3.24 0.00 0.00 3.22 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.59 0.00 57 K 7.54 4.95 0.00 1.81 1.74 0.00 1.54 0.00 0.00 2.61 0.00 0.00 2.96 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.32 1.36 7.81 58 S 8.50 4.46 0.00 3.77 3.43 0.00 0.00 0.00 0.00 0.00 0.00 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 C 5.78 4.48 0.00 2.94 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 60 Q 7.78 3.74 0.00 1.94 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.38 6.86 0.00 0.00 0.00 0.00 0.00 2.50 2.46 0.00 61 A 7.89 4.34 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 0.00 0.00 0.00 0.00 0.00 62 C 8.06 4.27 0.00 3.07 2.98 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 63 R 7.97 3.68 0.00 1.67 1.50 0.00 2.21 0.00 0.00 2.25 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.28 1.32 0.00 64 L 8.34 4.08 0.00 2.31 2.08 0.71 1.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.09 0.00 0.00 0.00 0.00 0.00 0.00 65 R 8.53 4.12 0.00 2.04 2.06 0.00 3.45 0.00 0.00 3.25 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.83 1.95 0.00 66 K 8.34 4.04 0.00 1.93 1.79 0.00 1.65 0.00 0.00 1.63 0.00 0.00 2.96 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.47 1.58 7.81 67 C 8.39 3.89 0.00 2.89 2.13 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 68 Y 8.23 4.22 0.00 3.11 2.87 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 69 E 8.39 4.02 0.00 2.08 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 0.00 2.33 2.37 0.00 70 V 7.79 3.67 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 0.70 0.00 0.00 0.92 0.00 0.00 71 G 7.82 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 0.00 0.00 0.00 72 M 6.68 4.53 0.00 1.71 1.84 0.00 0.00 0.00 0.00 0.00 1.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.06 1.95 0.00 73 M 9.07 4.51 0.00 2.26 2.28 0.00 0.00 0.00 0.00 0.00 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.77 2.49 0.00 74 K 8.96 4.66 0.00 1.77 1.88 0.00 1.84 0.00 0.00 1.67 0.00 0.00 2.82 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.44 1.51 7.81 75 G 7.94 4.18 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 0.00 0.00 0.00