NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 20 M 4.4180 8.3044 120.3267 55.3198 33.4697 173.7524 21 K 4.1924 7.9166 119.2349 53.7904 33.8511 174.9516 22 T 4.5954 8.4716 112.1626 60.7981 71.2055 172.7813 23 E 4.9169 6.8119 120.6632 54.4654 33.5494 175.7187 24 W 5.4810 9.0688 120.4508 53.8732 29.1983 175.3003 25 P 4.3217 0.0000 0.0000 65.4689 31.5615 178.8759 26 E 3.8217 8.2181 118.6108 59.0458 29.9289 178.8438 27 L 4.1080 8.3609 119.2451 56.8134 42.0685 177.4083 28 V 3.7954 7.0001 117.4810 64.9577 31.4918 176.1949 29 G 3.9345 9.5650 115.6527 45.2659 0.0000 172.6117 30 K 4.6427 8.1615 120.1199 54.2289 35.0527 175.3374 31 S 4.6915 8.3253 114.1248 58.0604 65.3367 175.4096 32 V 3.5593 8.8066 124.8724 65.2088 31.2121 178.5303 33 E 3.9291 8.1374 119.1557 58.8510 29.2662 178.8710 34 E 3.8320 8.3063 118.9354 59.1746 29.7163 178.3116 35 A 3.9059 8.1661 121.2898 55.3587 18.3320 179.5152 36 K 3.6532 8.4055 116.7312 59.6436 32.1897 179.2859 37 K 3.7728 8.0355 118.6641 59.7189 31.9455 179.2631 38 V 3.5595 8.0785 118.2919 66.1611 31.4607 177.7582 39 I 3.1037 7.9278 119.7589 64.4284 36.9104 178.4005 40 L 4.1041 8.4183 119.9652 57.6059 41.2121 179.1666 41 Q 4.0223 8.1975 117.0777 59.7887 28.2867 178.9644 42 D 4.6617 8.3996 119.6862 55.6650 42.6210 177.2299 43 K 4.6298 8.6319 121.5613 53.0383 31.9934 174.0545 44 P 4.7746 0.0000 0.0000 64.6231 31.6896 177.6165 45 E 4.1134 8.1378 112.0673 56.8732 30.1299 176.3951 46 A 4.7545 7.9811 121.9020 52.3813 19.2736 177.6793 47 Q 4.2389 8.5655 120.6757 54.7952 29.7324 175.0019 48 I 4.5477 8.1426 126.0196 60.4705 37.7822 175.7017 49 I 4.5268 8.9465 128.5784 59.5981 40.1348 175.0900 50 V 4.9796 8.0686 122.7237 61.6623 34.6077 175.0076 51 L 4.3534 9.0965 125.9043 55.9477 44.0727 172.5001 52 E 5.1135 8.6707 118.0056 54.7150 32.4978 173.1900 53 K 4.8733 8.0393 114.9555 56.4764 34.0360 175.4612 54 Q 4.3043 8.5392 113.3101 56.6444 28.3641 177.7299 55 A 4.4668 7.5031 121.2079 50.0863 18.4419 175.0695 56 V 4.2074 7.7344 117.6104 60.6965 32.8106 173.3601 57 D 4.7494 8.1090 123.8333 54.8756 42.3018 177.1148 58 N 4.5249 8.5335 119.5839 51.3855 35.6582 173.5602 59 A 3.9978 7.2279 121.6440 51.1642 21.7293 175.8463 60 Y 4.5146 6.5962 117.7507 55.0204 40.1214 173.9833 61 A 4.1580 8.5173 121.1384 51.5737 18.4013 176.3036 62 E 3.9929 8.7285 117.2252 55.9271 30.2508 176.3365 63 Y 4.3151 7.9658 123.6485 57.8567 39.9595 176.9086 64 R 5.0127 6.2798 119.7580 52.9640 30.2386 176.2337 65 I 4.1188 7.9295 114.7298 62.1435 38.7498 175.4406 66 D 4.7264 8.3462 119.7652 55.2368 41.3111 176.6020 67 R 5.0335 7.8584 119.4666 54.4467 32.8910 175.0447 68 V 5.4953 8.7159 122.2691 60.4458 34.5706 174.4427 69 R 4.9976 8.9325 126.3557 54.6757 33.1609 175.0092 70 L 4.8454 8.9922 121.2030 53.1195 44.8856 175.8399 71 A 5.2191 8.6041 126.0731 50.1123 19.2319 176.1823 72 V 4.9760 8.5647 114.8383 60.4712 35.5994 174.9446 73 D 4.8384 8.4672 121.9387 51.5570 41.3967 177.2687 74 K 4.2204 8.5536 117.2176 58.3012 32.0627 177.2567 75 L 4.6691 7.5652 119.0587 57.9876 42.5138 176.4554 76 D 4.2961 7.4162 112.5471 54.8106 38.9285 173.1747 77 N 5.1853 7.6833 118.7479 52.5290 41.6250 174.6627 78 I 4.2370 8.6885 120.8777 60.6770 36.8004 177.2579 79 A 3.9937 8.7590 130.3119 54.4757 18.5408 176.1490 80 Q 4.6074 7.4763 113.8540 54.3108 32.9350 174.2591 81 V 3.9550 8.0904 119.8293 62.4506 31.8093 174.5605 82 P 4.7736 0.0000 0.0000 62.7118 33.1064 175.3750 83 R 5.0575 8.3173 119.5869 54.7724 34.3168 174.8515 84 V 4.0560 9.2144 118.6870 64.6701 31.4858 176.5762 85 G 2.9345 7.9923 114.3415 45.3344 0.0000 172.7985 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 20 M 8.30 4.42 0.00 2.18 2.16 0.00 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.53 2.68 0.00 21 K 7.92 4.19 0.00 1.71 1.12 0.00 1.50 0.00 0.00 1.57 0.00 0.00 2.93 0.00 0.00 3.29 0.00 0.00 0.00 0.00 0.95 1.14 7.81 22 T 8.47 4.60 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 1.25 0.00 0.00 23 E 6.81 4.92 0.00 1.68 1.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.16 2.16 0.00 24 W 9.07 5.48 0.00 3.49 3.01 0.00 0.00 0.00 0.00 0.00 0.00 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 P 0.00 4.32 0.00 2.22 2.34 0.00 3.70 0.00 0.00 3.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.05 1.96 0.00 26 E 8.22 3.82 0.00 2.20 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 2.43 2.41 0.00 27 L 8.36 4.11 0.00 1.93 1.75 0.88 1.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.95 0.00 0.00 0.00 0.00 0.00 0.00 28 V 7.00 3.80 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 0.87 0.00 0.00 1.04 0.00 0.00 29 G 9.57 3.93 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 0.00 0.00 0.00 30 K 8.16 4.64 0.00 1.94 2.00 0.00 1.77 0.00 0.00 1.98 0.00 0.00 3.01 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.37 1.45 7.81 31 S 8.33 4.69 0.00 4.03 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 32 V 8.81 3.56 2.08 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 0.91 0.00 0.00 0.89 0.00 0.00 33 E 8.14 3.93 0.00 1.98 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 2.30 0.00 34 E 8.31 3.83 0.00 2.04 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 2.30 2.33 0.00 35 A 8.17 3.91 1.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 K 8.41 3.65 0.00 1.90 1.79 0.00 1.80 0.00 0.00 1.58 0.00 0.00 2.93 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.35 1.56 7.81 37 K 8.04 3.77 0.00 1.96 1.87 0.00 1.65 0.00 0.00 1.55 0.00 0.00 2.90 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.45 1.61 7.81 38 V 8.08 3.56 2.21 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 1.38 0.00 0.00 1.01 0.00 0.00 39 I 7.93 3.10 1.69 0.00 0.00 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.30 -0.36 0.23 0.00 0.00 40 L 8.42 4.10 0.00 1.76 1.69 0.88 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 0.00 0.00 0.00 0.00 0.00 0.00 41 Q 8.20 4.02 0.00 2.19 2.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.35 7.03 0.00 0.00 0.00 0.00 0.00 2.70 2.52 0.00 42 D 8.40 4.66 0.00 3.40 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 43 K 8.63 4.63 0.00 1.94 1.90 0.00 1.83 0.00 0.00 1.86 0.00 0.00 2.97 0.00 0.00 3.14 0.00 0.00 0.00 0.00 1.53 1.55 7.81 44 P 0.00 4.77 0.00 2.09 2.15 0.00 3.82 0.00 0.00 4.50 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.07 2.24 0.00 45 E 8.14 4.11 0.00 2.06 2.07 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 2.29 2.38 0.00 46 A 7.98 4.75 1.28 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 0.00 0.00 0.00 47 Q 8.57 4.24 0.00 1.97 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.32 6.88 0.00 0.00 0.00 0.00 0.00 2.36 2.46 0.00 48 I 8.14 4.55 1.79 0.00 0.00 0.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 0.67 0.74 0.00 0.00 49 I 8.95 4.53 1.99 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 1.09 0.93 0.94 0.00 0.00 50 V 8.07 4.98 2.07 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 0.81 0.00 0.00 0.90 0.00 0.00 51 L 9.10 4.35 0.00 1.66 1.73 0.91 1.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.29 0.00 0.00 0.00 0.00 0.00 0.00 52 E 8.67 5.11 0.00 2.03 1.93 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 2.31 2.22 0.00 53 K 8.04 4.87 0.00 1.87 1.86 0.00 1.58 0.00 0.00 1.71 0.00 0.00 3.02 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.51 1.47 7.81 54 Q 8.54 4.30 0.00 2.08 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.47 7.31 0.00 0.00 0.00 0.00 0.00 2.38 2.37 0.00 55 A 7.50 4.47 1.22 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 0.00 0.00 56 V 7.73 4.21 2.06 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 0.76 0.00 0.00 0.92 0.00 0.00 57 D 8.11 4.75 0.00 2.73 2.63 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 58 N 8.53 4.52 0.00 2.79 2.88 0.00 0.00 6.93 7.71 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 59 A 7.23 4.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 Y 6.60 4.51 0.00 2.98 3.01 0.00 0.00 0.00 0.00 0.00 0.00 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 A 8.52 4.16 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 0.00 0.00 0.00 0.00 0.00 62 E 8.73 3.99 0.00 1.99 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 2.37 2.34 0.00 63 Y 7.97 4.32 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 64 R 6.28 5.01 0.00 1.58 1.83 0.00 3.50 0.00 0.00 3.07 7.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.37 1.41 0.00 65 I 7.93 4.12 2.29 0.00 0.00 0.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 0.91 1.04 0.00 0.00 66 D 8.35 4.73 0.00 2.72 2.86 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 67 R 7.86 5.03 0.00 2.11 1.70 0.00 3.07 0.00 0.00 3.05 7.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.67 0.00 68 V 8.72 5.50 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 0.54 0.00 0.00 0.92 0.00 0.00 69 R 8.93 5.00 0.00 1.83 1.83 0.00 3.15 0.00 0.00 3.25 7.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.63 0.00 70 L 8.99 4.85 0.00 1.68 1.50 0.80 0.86 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 71 A 8.60 5.22 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 72 V 8.56 4.98 2.14 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 0.86 0.00 0.00 0.96 0.00 0.00 73 D 8.47 4.84 0.00 2.88 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 74 K 8.55 4.22 0.00 1.77 1.91 0.00 1.70 0.00 0.00 1.70 0.00 0.00 3.02 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.44 1.41 7.81 75 L 7.57 4.67 0.00 1.73 1.61 0.92 1.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 0.00 0.00 0.00 0.00 0.00 0.00 76 D 7.42 4.30 0.00 2.96 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 77 N 7.68 5.19 0.00 3.09 2.92 0.00 0.00 7.34 7.24 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 78 I 8.69 4.24 2.03 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 1.23 1.11 0.95 0.00 0.00 79 A 8.76 3.99 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 80 Q 7.48 4.61 0.00 2.01 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.65 6.98 0.00 0.00 0.00 0.00 0.00 2.36 2.46 0.00 81 V 8.09 3.96 2.24 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 0.84 0.00 0.00 0.99 0.00 0.00 82 P 0.00 4.77 0.00 2.25 2.19 0.00 3.95 0.00 0.00 4.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.33 2.05 0.00 83 R 8.32 5.06 0.00 1.72 1.95 0.00 3.34 0.00 0.00 3.14 7.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 1.64 0.00 84 V 9.21 4.06 2.37 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 1.08 0.00 0.00 1.31 0.00 0.00 85 G 7.99 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 0.00 0.00 0.00