NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 3 R 4.3207 8.2393 117.2829 54.9640 30.8017 175.1815 4 P 4.1657 0.0000 0.0000 61.8620 31.8023 174.2261 5 R 4.0169 8.5155 120.7036 56.2798 31.5165 176.6663 6 T 4.4940 8.1241 118.5321 59.8596 70.3384 172.1939 7 A 4.4265 7.7695 123.9429 50.1576 21.6269 175.7954 8 F 4.6665 8.4282 121.9257 56.7062 40.1853 176.4785 9 S 4.5300 9.3298 120.1547 57.9144 65.2932 175.7445 10 S 4.1256 8.4685 117.4058 61.6403 62.4572 176.8091 11 E 4.0063 8.0827 121.0577 59.1961 29.3225 179.1439 12 Q 3.8874 7.8857 117.9594 59.0205 28.8411 178.7426 13 L 3.6241 8.0815 119.8822 57.4624 41.5610 179.5852 14 A 3.9122 7.8489 120.6795 55.2682 18.3623 179.7760 15 R 3.8508 7.8781 117.2340 59.3323 30.1370 178.7525 16 L 3.7290 7.7005 119.0328 57.5349 41.2064 179.5983 17 K 4.1935 7.7507 117.4738 59.3100 32.1509 179.1413 18 R 4.1115 8.0814 119.2319 59.1478 29.9843 178.4559 19 E 4.1746 8.1435 118.3937 59.3622 29.3530 178.9831 20 F 4.4886 8.1849 119.2075 60.8686 39.4486 176.2764 21 N 4.5082 7.7335 114.6525 55.9513 38.7796 176.2830 22 E 4.3720 7.9517 118.8876 57.2500 30.2661 176.4406 23 N 4.8099 7.7337 116.5086 52.4377 41.8146 174.4047 24 R 3.5571 8.5499 124.4033 57.4445 30.4835 175.9310 25 Y 4.7074 8.0147 115.8517 55.8978 40.4206 174.9152 26 L 4.5340 8.3242 123.6279 53.3132 43.9450 176.8883 27 T 4.4835 7.9067 112.9377 60.0154 72.1040 175.6944 28 E 3.8626 8.4416 121.1958 59.5398 29.6971 178.6135 29 R 3.8467 7.9580 118.1701 59.4479 30.1210 178.1176 30 R 3.8504 7.5341 117.8087 59.4226 30.0952 178.4833 31 R 3.8007 8.0175 118.3734 59.5495 30.0827 178.4012 32 Q 4.0147 8.2398 117.9355 59.1305 28.7120 179.0534 33 Q 3.9942 8.2333 118.9821 59.0357 28.8006 178.8388 34 L 4.0868 7.9795 119.7268 57.2237 41.5601 179.6576 35 S 4.2501 8.1300 115.1319 60.9928 62.2533 176.3292 36 S 4.2273 7.6800 114.8935 60.9795 62.9255 175.5867 37 E 4.0780 7.8802 122.1381 58.6387 29.5462 177.8312 38 L 4.4102 7.9193 117.0648 54.0230 42.4530 176.6632 39 G 3.8310 8.1182 106.4305 46.8453 0.0000 173.3780 40 L 4.8541 7.5553 117.4200 51.9696 45.3455 175.9864 41 N 4.5719 8.5380 120.2223 53.3445 39.8237 175.5540 42 E 3.9896 9.1167 124.3923 59.8945 29.5279 179.6461 43 A 4.0467 8.4633 120.4914 55.2378 18.3945 179.7544 44 Q 4.1657 8.2508 116.7678 59.1244 28.8180 178.9234 45 I 3.9248 7.8397 120.5793 64.1666 37.2499 178.1350 46 K 4.0242 8.4394 120.7540 59.7684 32.0515 179.0005 47 I 3.8963 8.1215 120.0917 63.9642 37.0097 178.2258 48 W 4.0222 8.5441 129.5066 60.4437 30.5251 178.1498 49 F 3.8941 8.7633 117.8634 60.3245 38.3452 177.6678 50 Q 4.0208 8.0679 117.3321 59.2380 28.6215 178.7454 51 N 4.2264 7.9702 117.3161 56.2308 38.5520 177.7323 52 K 3.3534 7.3098 119.8149 59.1018 31.8024 179.6985 53 R 4.1144 7.9705 118.2760 59.1363 30.1216 178.9383 54 A 4.0364 7.8577 120.7109 54.9181 18.0958 179.8450 55 K 4.0276 7.7096 116.4479 59.2803 32.1791 179.3336 56 I 3.8677 7.3595 119.3104 64.1406 37.1352 178.1001 57 K 4.0939 7.6086 117.8773 59.9844 32.3979 176.9496 58 K 4.1458 7.4720 121.6586 56.2558 31.9643 176.6504 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 3 R 8.24 4.32 0.00 1.94 2.02 0.00 3.05 0.00 0.00 3.26 7.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 1.65 0.00 4 P 0.00 4.17 0.00 2.25 2.09 0.00 3.76 0.00 0.00 3.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.97 2.00 0.00 5 R 8.52 4.02 0.00 1.78 1.85 0.00 3.17 0.00 0.00 3.14 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.59 0.00 6 T 8.12 4.49 4.09 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 0.70 0.00 0.00 7 A 7.77 4.43 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 8 F 8.43 4.67 0.00 3.04 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 9 S 9.33 4.53 0.00 4.01 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 0.00 10 S 8.47 4.13 0.00 3.89 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 11 E 8.08 4.01 0.00 2.00 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 2.39 2.39 0.00 12 Q 7.89 3.89 0.00 2.34 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.34 6.80 0.00 0.00 0.00 0.00 0.00 2.39 2.41 0.00 13 L 8.08 3.62 0.00 1.82 1.67 1.00 0.83 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 14 A 7.85 3.91 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 15 R 7.88 3.85 0.00 1.91 1.92 0.00 3.13 0.00 0.00 3.15 7.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.66 0.00 16 L 7.70 3.73 0.00 1.35 0.33 0.65 -0.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.00 0.00 0.00 0.00 0.00 17 K 7.75 4.19 0.00 1.92 1.92 0.00 1.71 0.00 0.00 1.66 0.00 0.00 3.02 0.00 0.00 3.07 0.00 0.00 0.00 0.00 1.61 1.66 7.81 18 R 8.08 4.11 0.00 1.91 2.07 0.00 3.11 0.00 0.00 3.18 7.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.68 0.00 19 E 8.14 4.17 0.00 2.42 2.27 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 2.59 2.54 0.00 20 F 8.18 4.49 0.00 3.01 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 21 N 7.73 4.51 0.00 3.10 2.94 0.00 0.00 7.18 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 22 E 7.95 4.37 0.00 2.15 2.01 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 2.52 2.33 0.00 23 N 7.73 4.81 0.00 2.68 2.72 0.00 0.00 7.33 6.97 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 24 R 8.55 3.56 0.00 1.48 1.34 0.00 2.98 0.00 0.00 2.98 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.50 0.77 0.00 25 Y 8.01 4.71 0.00 2.99 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 26 L 8.32 4.53 0.00 1.33 1.36 0.34 0.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.00 0.00 0.00 0.00 0.00 27 T 7.91 4.48 4.23 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 0.00 0.00 1.21 0.00 0.00 28 E 8.44 3.86 0.00 2.05 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 2.37 2.37 0.00 29 R 7.96 3.85 0.00 1.91 1.91 0.00 3.24 0.00 0.00 3.26 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 1.69 0.00 30 R 7.53 3.85 0.00 2.07 2.03 0.00 3.19 0.00 0.00 3.09 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.65 0.00 31 R 8.02 3.80 0.00 1.98 1.99 0.00 3.33 0.00 0.00 3.36 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.60 0.00 32 Q 8.24 4.01 0.00 2.29 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.38 6.59 0.00 0.00 0.00 0.00 0.00 2.74 2.67 0.00 33 Q 8.23 3.99 0.00 2.26 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.35 6.80 0.00 0.00 0.00 0.00 0.00 2.37 2.52 0.00 34 L 7.98 4.09 0.00 1.83 1.71 0.94 0.88 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 35 S 8.13 4.25 0.00 4.02 4.08 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 36 S 7.68 4.23 0.00 4.06 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 37 E 7.88 4.08 0.00 2.29 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 2.31 2.34 0.00 38 L 7.92 4.41 0.00 1.76 1.69 0.83 0.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.83 0.00 0.00 0.00 0.00 0.00 0.00 39 G 8.12 3.83 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 0.00 0.00 0.00 40 L 7.56 4.85 0.00 1.72 1.62 1.07 0.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.37 0.00 0.00 0.00 0.00 0.00 0.00 41 N 8.54 4.57 0.00 2.74 2.72 0.00 0.00 7.07 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 42 E 9.12 3.99 0.00 2.07 2.03 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 2.42 2.41 0.00 43 A 8.46 4.05 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 44 Q 8.25 4.17 0.00 2.42 2.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.33 6.76 0.00 0.00 0.00 0.00 0.00 2.44 2.59 0.00 45 I 7.84 3.92 2.09 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 1.54 0.94 0.99 0.00 0.00 46 K 8.44 4.02 0.00 1.93 2.06 0.00 1.67 0.00 0.00 1.68 0.00 0.00 2.97 0.00 0.00 3.06 0.00 0.00 0.00 0.00 1.51 1.54 7.81 47 I 8.12 3.90 2.02 0.00 0.00 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 0.59 0.99 0.00 0.00 48 W 8.54 4.02 0.00 3.53 3.37 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 49 F 8.76 3.89 0.00 3.43 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 50 Q 8.07 4.02 0.00 2.28 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.35 6.80 0.00 0.00 0.00 0.00 0.00 2.45 2.72 0.00 51 N 7.97 4.23 0.00 2.46 2.64 0.00 0.00 7.12 7.13 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 52 K 7.31 3.35 0.00 0.79 0.74 0.00 0.61 0.00 0.00 0.92 0.00 0.00 2.52 0.00 0.00 2.55 0.00 0.00 0.00 0.00 0.30 0.21 7.81 53 R 7.97 4.11 0.00 2.04 1.97 0.00 2.77 0.00 0.00 2.25 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.89 0.00 54 A 7.86 4.04 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 55 K 7.71 4.03 0.00 1.60 1.77 0.00 1.45 0.00 0.00 1.56 0.00 0.00 2.90 0.00 0.00 2.79 0.00 0.00 0.00 0.00 1.37 1.53 7.81 56 I 7.36 3.87 2.08 0.00 0.00 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 1.01 0.94 0.00 0.00 57 K 7.61 4.09 0.00 1.92 1.96 0.00 1.63 0.00 0.00 1.75 0.00 0.00 3.14 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.44 1.64 7.81 58 K 7.47 4.15 0.00 1.97 1.75 0.00 1.90 0.00 0.00 1.72 0.00 0.00 3.00 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.46 1.37 7.81