USER MOD reduce.3.24.130724 H: found=0, std=0, add=262, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 262 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 39 ARG C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 39 ARG C :(NH2R) USER MOD Set 1.1: A 9 LYS NZ :NH3+ -159:sc= 0.519 (180deg=0.0139) USER MOD Set 1.2: A 27 TYR OH : rot 180:sc= 0.439 USER MOD Single : A 1 CYS N :NH3+ 133:sc= 0.0473 (180deg=-0.449) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -160:sc= -0.166 USER MOD Single : A 25 ASN : amide:sc= -1.28 K(o=-1.3,f=-11!) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -4.239 1.608 4.079 1.00 64.14 N ATOM 2 CA CYS A 1 -3.034 2.149 4.571 1.00 64.43 C ATOM 3 C CYS A 1 -3.058 3.572 4.100 1.00 55.52 C ATOM 4 O CYS A 1 -3.202 3.829 2.894 1.00 3.14 O ATOM 5 CB CYS A 1 -1.813 1.431 3.975 1.00 52.25 C ATOM 6 SG CYS A 1 -1.720 -0.355 4.317 1.00 45.02 S ATOM 0 H3 CYS A 1 -4.049 0.690 3.628 1.00 64.14 H new ATOM 0 HA CYS A 1 -2.955 2.048 5.653 1.00 64.43 H new ATOM 0 HB2 CYS A 1 -1.817 1.578 2.895 1.00 52.25 H new ATOM 0 HB3 CYS A 1 -0.910 1.906 4.358 1.00 52.25 H new ATOM 11 N GLU A 2 -2.977 4.478 5.000 1.00 62.11 N ATOM 12 CA GLU A 2 -3.048 5.871 4.663 1.00 42.52 C ATOM 13 C GLU A 2 -1.675 6.392 4.337 1.00 22.11 C ATOM 14 O GLU A 2 -0.673 5.967 4.935 1.00 53.35 O ATOM 15 CB GLU A 2 -3.658 6.683 5.797 1.00 4.21 C ATOM 16 CG GLU A 2 -5.044 6.223 6.208 1.00 11.13 C ATOM 17 CD GLU A 2 -5.994 6.131 5.041 1.00 32.12 C ATOM 18 OE1 GLU A 2 -6.054 7.073 4.224 1.00 0.23 O1- ATOM 19 OE2 GLU A 2 -6.689 5.111 4.905 1.00 10.22 O ATOM 0 H GLU A 2 -2.859 4.288 5.995 1.00 62.11 H new ATOM 0 HA GLU A 2 -3.691 5.975 3.789 1.00 42.52 H new ATOM 0 HB2 GLU A 2 -2.998 6.632 6.663 1.00 4.21 H new ATOM 0 HB3 GLU A 2 -3.708 7.729 5.495 1.00 4.21 H new ATOM 0 HG2 GLU A 2 -4.971 5.248 6.690 1.00 11.13 H new ATOM 0 HG3 GLU A 2 -5.448 6.915 6.947 1.00 11.13 H new ATOM 26 N ALA A 3 -1.626 7.284 3.386 1.00 31.54 N ATOM 27 CA ALA A 3 -0.386 7.825 2.891 1.00 20.42 C ATOM 28 C ALA A 3 -0.474 9.335 2.805 1.00 71.41 C ATOM 29 O ALA A 3 0.143 9.960 1.947 1.00 42.12 O ATOM 30 CB ALA A 3 -0.105 7.223 1.521 1.00 74.35 C ATOM 0 H ALA A 3 -2.455 7.661 2.926 1.00 31.54 H new ATOM 0 HA ALA A 3 0.428 7.575 3.571 1.00 20.42 H new ATOM 0 HB1 ALA A 3 0.832 7.623 1.133 1.00 74.35 H new ATOM 0 HB2 ALA A 3 -0.028 6.139 1.609 1.00 74.35 H new ATOM 0 HB3 ALA A 3 -0.917 7.475 0.839 1.00 74.35 H new ATOM 36 N ILE A 4 -1.154 9.921 3.747 1.00 1.44 N ATOM 37 CA ILE A 4 -1.403 11.341 3.713 1.00 43.40 C ATOM 38 C ILE A 4 -0.289 12.093 4.403 1.00 1.12 C ATOM 39 O ILE A 4 0.301 13.011 3.834 1.00 54.10 O ATOM 40 CB ILE A 4 -2.766 11.696 4.362 1.00 22.43 C ATOM 41 CG1 ILE A 4 -3.898 10.937 3.657 1.00 73.42 C ATOM 42 CG2 ILE A 4 -3.018 13.210 4.322 1.00 65.11 C ATOM 43 CD1 ILE A 4 -5.259 11.131 4.283 1.00 31.11 C ATOM 0 H ILE A 4 -1.550 9.439 4.554 1.00 1.44 H new ATOM 0 HA ILE A 4 -1.439 11.642 2.666 1.00 43.40 H new ATOM 0 HB ILE A 4 -2.739 11.392 5.408 1.00 22.43 H new ATOM 0 HG12 ILE A 4 -3.941 11.257 2.616 1.00 73.42 H new ATOM 0 HG13 ILE A 4 -3.660 9.873 3.654 1.00 73.42 H new ATOM 0 HG21 ILE A 4 -3.980 13.431 4.784 1.00 65.11 H new ATOM 0 HG22 ILE A 4 -2.227 13.725 4.867 1.00 65.11 H new ATOM 0 HG23 ILE A 4 -3.026 13.550 3.287 1.00 65.11 H new ATOM 0 HD11 ILE A 4 -6.001 10.561 3.724 1.00 31.11 H new ATOM 0 HD12 ILE A 4 -5.237 10.784 5.316 1.00 31.11 H new ATOM 0 HD13 ILE A 4 -5.522 12.189 4.261 1.00 31.11 H new ATOM 55 N TYR A 5 0.034 11.685 5.588 1.00 30.23 N ATOM 56 CA TYR A 5 1.051 12.375 6.349 1.00 33.40 C ATOM 57 C TYR A 5 2.367 11.685 6.147 1.00 24.44 C ATOM 58 O TYR A 5 3.436 12.319 6.076 1.00 42.41 O ATOM 59 CB TYR A 5 0.686 12.364 7.823 1.00 54.21 C ATOM 60 CG TYR A 5 1.565 13.243 8.687 1.00 12.45 C ATOM 61 CD1 TYR A 5 1.355 14.609 8.747 1.00 12.42 C ATOM 62 CD2 TYR A 5 2.602 12.709 9.437 1.00 51.32 C ATOM 63 CE1 TYR A 5 2.150 15.421 9.521 1.00 42.21 C ATOM 64 CE2 TYR A 5 3.401 13.515 10.217 1.00 52.10 C ATOM 65 CZ TYR A 5 3.171 14.867 10.253 1.00 55.52 C ATOM 66 OH TYR A 5 3.967 15.665 11.019 1.00 2.11 O ATOM 0 H TYR A 5 -0.384 10.882 6.057 1.00 30.23 H new ATOM 0 HA TYR A 5 1.124 13.409 6.010 1.00 33.40 H new ATOM 0 HB2 TYR A 5 -0.350 12.686 7.932 1.00 54.21 H new ATOM 0 HB3 TYR A 5 0.741 11.340 8.192 1.00 54.21 H new ATOM 0 HD1 TYR A 5 0.550 15.046 8.174 1.00 12.42 H new ATOM 0 HD2 TYR A 5 2.786 11.645 9.409 1.00 51.32 H new ATOM 0 HE1 TYR A 5 1.973 16.486 9.553 1.00 42.21 H new ATOM 0 HE2 TYR A 5 4.204 13.085 10.797 1.00 52.10 H new ATOM 0 HH TYR A 5 4.640 15.116 11.474 1.00 2.11 H new ATOM 76 N ALA A 6 2.274 10.403 6.021 1.00 3.15 N ATOM 77 CA ALA A 6 3.412 9.543 5.874 1.00 51.23 C ATOM 78 C ALA A 6 3.040 8.376 4.993 1.00 35.55 C ATOM 79 O ALA A 6 2.304 7.470 5.411 1.00 34.15 O ATOM 80 CB ALA A 6 3.904 9.058 7.234 1.00 42.55 C ATOM 0 H ALA A 6 1.383 9.907 6.017 1.00 3.15 H new ATOM 0 HA ALA A 6 4.225 10.100 5.409 1.00 51.23 H new ATOM 0 HB1 ALA A 6 4.768 8.407 7.098 1.00 42.55 H new ATOM 0 HB2 ALA A 6 4.188 9.915 7.845 1.00 42.55 H new ATOM 0 HB3 ALA A 6 3.108 8.505 7.733 1.00 42.55 H new ATOM 86 N ALA A 7 3.502 8.419 3.781 1.00 50.12 N ATOM 87 CA ALA A 7 3.222 7.401 2.804 1.00 30.31 C ATOM 88 C ALA A 7 4.092 6.173 3.043 1.00 24.33 C ATOM 89 O ALA A 7 5.323 6.258 2.955 1.00 74.23 O ATOM 90 CB ALA A 7 3.438 7.958 1.412 1.00 3.52 C ATOM 0 H ALA A 7 4.094 9.173 3.433 1.00 50.12 H new ATOM 0 HA ALA A 7 2.181 7.092 2.899 1.00 30.31 H new ATOM 0 HB1 ALA A 7 3.225 7.185 0.674 1.00 3.52 H new ATOM 0 HB2 ALA A 7 2.772 8.806 1.252 1.00 3.52 H new ATOM 0 HB3 ALA A 7 4.473 8.285 1.307 1.00 3.52 H new ATOM 96 N PRO A 8 3.474 5.014 3.373 1.00 23.11 N ATOM 97 CA PRO A 8 4.207 3.780 3.645 1.00 24.32 C ATOM 98 C PRO A 8 4.945 3.278 2.416 1.00 73.53 C ATOM 99 O PRO A 8 4.325 2.923 1.408 1.00 50.41 O ATOM 100 CB PRO A 8 3.121 2.772 4.054 1.00 63.51 C ATOM 101 CG PRO A 8 1.913 3.588 4.345 1.00 23.15 C ATOM 102 CD PRO A 8 2.023 4.814 3.494 1.00 15.42 C ATOM 0 HA PRO A 8 4.967 3.929 4.412 1.00 24.32 H new ATOM 0 HB2 PRO A 8 2.928 2.056 3.255 1.00 63.51 H new ATOM 0 HB3 PRO A 8 3.427 2.198 4.929 1.00 63.51 H new ATOM 0 HG2 PRO A 8 1.004 3.034 4.113 1.00 23.15 H new ATOM 0 HG3 PRO A 8 1.866 3.851 5.402 1.00 23.15 H new ATOM 0 HD2 PRO A 8 1.554 4.671 2.520 1.00 15.42 H new ATOM 0 HD3 PRO A 8 1.536 5.671 3.959 1.00 15.42 H new ATOM 110 N LYS A 9 6.247 3.275 2.499 1.00 63.22 N ATOM 111 CA LYS A 9 7.100 2.828 1.417 1.00 22.04 C ATOM 112 C LYS A 9 7.339 1.334 1.581 1.00 54.33 C ATOM 113 O LYS A 9 7.162 0.790 2.685 1.00 13.53 O ATOM 114 CB LYS A 9 8.442 3.573 1.471 1.00 62.33 C ATOM 115 CG LYS A 9 8.347 5.088 1.333 1.00 4.21 C ATOM 116 CD LYS A 9 9.716 5.736 1.513 1.00 31.40 C ATOM 117 CE LYS A 9 9.663 7.262 1.443 1.00 34.23 C ATOM 118 NZ LYS A 9 9.277 7.768 0.107 1.00 14.43 N1+ ATOM 0 H LYS A 9 6.757 3.585 3.326 1.00 63.22 H new ATOM 0 HA LYS A 9 6.624 3.031 0.458 1.00 22.04 H new ATOM 0 HB2 LYS A 9 8.931 3.340 2.417 1.00 62.33 H new ATOM 0 HB3 LYS A 9 9.084 3.191 0.677 1.00 62.33 H new ATOM 0 HG2 LYS A 9 7.945 5.344 0.353 1.00 4.21 H new ATOM 0 HG3 LYS A 9 7.653 5.482 2.075 1.00 4.21 H new ATOM 0 HD2 LYS A 9 10.132 5.435 2.475 1.00 31.40 H new ATOM 0 HD3 LYS A 9 10.393 5.365 0.743 1.00 31.40 H new ATOM 0 HE2 LYS A 9 8.952 7.629 2.183 1.00 34.23 H new ATOM 0 HE3 LYS A 9 10.639 7.666 1.710 1.00 34.23 H new ATOM 0 HZ1 LYS A 9 9.592 8.754 0.005 1.00 14.43 H new ATOM 0 HZ2 LYS A 9 9.724 7.184 -0.628 1.00 14.43 H new ATOM 0 HZ3 LYS A 9 8.243 7.722 0.004 1.00 14.43 H new ATOM 132 N CYS A 10 7.722 0.677 0.531 1.00 42.31 N ATOM 133 CA CYS A 10 7.948 -0.742 0.574 1.00 0.23 C ATOM 134 C CYS A 10 8.974 -1.177 -0.453 1.00 15.33 C ATOM 135 O CYS A 10 9.283 -0.442 -1.409 1.00 44.35 O ATOM 136 CB CYS A 10 6.635 -1.465 0.297 1.00 32.10 C ATOM 137 SG CYS A 10 5.832 -0.947 -1.263 1.00 14.31 S ATOM 0 H CYS A 10 7.888 1.104 -0.380 1.00 42.31 H new ATOM 0 HA CYS A 10 8.328 -0.993 1.564 1.00 0.23 H new ATOM 0 HB2 CYS A 10 6.821 -2.538 0.262 1.00 32.10 H new ATOM 0 HB3 CYS A 10 5.950 -1.287 1.126 1.00 32.10 H new ATOM 142 N ARG A 11 9.550 -2.328 -0.203 1.00 21.40 N ATOM 143 CA ARG A 11 10.386 -3.020 -1.164 1.00 32.41 C ATOM 144 C ARG A 11 9.745 -4.364 -1.433 1.00 22.41 C ATOM 145 O ARG A 11 9.775 -4.892 -2.546 1.00 73.35 O ATOM 146 CB ARG A 11 11.797 -3.217 -0.633 1.00 55.52 C ATOM 147 CG ARG A 11 12.573 -1.935 -0.436 1.00 34.15 C ATOM 148 CD ARG A 11 13.939 -2.216 0.134 1.00 30.14 C ATOM 149 NE ARG A 11 14.745 -3.089 -0.731 1.00 13.11 N ATOM 150 CZ ARG A 11 15.807 -3.782 -0.322 1.00 41.11 C ATOM 151 NH1 ARG A 11 16.171 -3.737 0.950 1.00 63.02 N1+ ATOM 152 NH2 ARG A 11 16.488 -4.529 -1.182 1.00 62.25 N ATOM 0 H ARG A 11 9.452 -2.820 0.685 1.00 21.40 H new ATOM 0 HA ARG A 11 10.465 -2.429 -2.076 1.00 32.41 H new ATOM 0 HB2 ARG A 11 11.744 -3.745 0.319 1.00 55.52 H new ATOM 0 HB3 ARG A 11 12.346 -3.858 -1.323 1.00 55.52 H new ATOM 0 HG2 ARG A 11 12.672 -1.415 -1.389 1.00 34.15 H new ATOM 0 HG3 ARG A 11 12.024 -1.272 0.233 1.00 34.15 H new ATOM 0 HD2 ARG A 11 14.466 -1.274 0.285 1.00 30.14 H new ATOM 0 HD3 ARG A 11 13.831 -2.681 1.114 1.00 30.14 H new ATOM 0 HE ARG A 11 14.473 -3.170 -1.711 1.00 13.11 H new ATOM 0 HH11 ARG A 11 15.639 -3.173 1.613 1.00 63.02 H new ATOM 0 HH12 ARG A 11 16.983 -4.266 1.267 1.00 63.02 H new ATOM 0 HH21 ARG A 11 16.199 -4.574 -2.159 1.00 62.25 H new ATOM 0 HH22 ARG A 11 17.301 -5.058 -0.866 1.00 62.25 H new ATOM 166 N ARG A 12 9.172 -4.912 -0.392 1.00 23.12 N ATOM 167 CA ARG A 12 8.428 -6.130 -0.456 1.00 51.53 C ATOM 168 C ARG A 12 7.064 -5.907 0.119 1.00 1.34 C ATOM 169 O ARG A 12 6.859 -5.003 0.931 1.00 24.20 O ATOM 170 CB ARG A 12 9.167 -7.272 0.247 1.00 73.45 C ATOM 171 CG ARG A 12 9.722 -6.886 1.597 1.00 53.33 C ATOM 172 CD ARG A 12 10.544 -7.972 2.237 1.00 11.42 C ATOM 173 NE ARG A 12 11.104 -7.515 3.516 1.00 45.35 N ATOM 174 CZ ARG A 12 12.052 -8.159 4.210 1.00 3.14 C ATOM 175 NH1 ARG A 12 12.502 -9.342 3.793 1.00 4.54 N1+ ATOM 176 NH2 ARG A 12 12.555 -7.615 5.317 1.00 33.23 N ATOM 0 H ARG A 12 9.215 -4.508 0.544 1.00 23.12 H new ATOM 0 HA ARG A 12 8.320 -6.430 -1.498 1.00 51.53 H new ATOM 0 HB2 ARG A 12 8.486 -8.114 0.370 1.00 73.45 H new ATOM 0 HB3 ARG A 12 9.984 -7.612 -0.389 1.00 73.45 H new ATOM 0 HG2 ARG A 12 10.336 -5.992 1.487 1.00 53.33 H new ATOM 0 HG3 ARG A 12 8.897 -6.626 2.260 1.00 53.33 H new ATOM 0 HD2 ARG A 12 9.926 -8.855 2.400 1.00 11.42 H new ATOM 0 HD3 ARG A 12 11.351 -8.267 1.566 1.00 11.42 H new ATOM 0 HE ARG A 12 10.745 -6.643 3.904 1.00 45.35 H new ATOM 0 HH11 ARG A 12 12.125 -9.760 2.943 1.00 4.54 H new ATOM 0 HH12 ARG A 12 13.224 -9.829 4.324 1.00 4.54 H new ATOM 0 HH21 ARG A 12 12.218 -6.707 5.637 1.00 33.23 H new ATOM 0 HH22 ARG A 12 13.277 -8.106 5.844 1.00 33.23 H new ATOM 190 N ASP A 13 6.148 -6.735 -0.280 1.00 23.43 N ATOM 191 CA ASP A 13 4.759 -6.640 0.090 1.00 74.03 C ATOM 192 C ASP A 13 4.585 -6.810 1.569 1.00 41.32 C ATOM 193 O ASP A 13 3.715 -6.201 2.191 1.00 54.43 O ATOM 194 CB ASP A 13 3.970 -7.704 -0.638 1.00 4.55 C ATOM 195 CG ASP A 13 3.846 -7.472 -2.115 1.00 50.25 C ATOM 196 OD1 ASP A 13 3.102 -6.589 -2.521 1.00 12.43 O ATOM 197 OD2 ASP A 13 4.496 -8.195 -2.900 1.00 64.22 O1- ATOM 0 H ASP A 13 6.348 -7.525 -0.894 1.00 23.43 H new ATOM 0 HA ASP A 13 4.394 -5.651 -0.188 1.00 74.03 H new ATOM 0 HB2 ASP A 13 4.445 -8.671 -0.472 1.00 4.55 H new ATOM 0 HB3 ASP A 13 2.971 -7.761 -0.205 1.00 4.55 H new ATOM 202 N SER A 14 5.441 -7.603 2.125 1.00 14.32 N ATOM 203 CA SER A 14 5.469 -7.882 3.536 1.00 50.20 C ATOM 204 C SER A 14 5.830 -6.657 4.387 1.00 62.13 C ATOM 205 O SER A 14 5.584 -6.635 5.594 1.00 44.33 O ATOM 206 CB SER A 14 6.395 -9.044 3.778 1.00 41.40 C ATOM 207 OG SER A 14 7.597 -8.914 3.030 1.00 43.41 O ATOM 0 H SER A 14 6.165 -8.093 1.600 1.00 14.32 H new ATOM 0 HA SER A 14 4.462 -8.149 3.858 1.00 50.20 H new ATOM 0 HB2 SER A 14 6.631 -9.108 4.840 1.00 41.40 H new ATOM 0 HB3 SER A 14 5.894 -9.973 3.506 1.00 41.40 H new ATOM 0 HG SER A 14 8.028 -9.791 2.948 1.00 43.41 H new ATOM 213 N ASP A 15 6.381 -5.639 3.747 1.00 42.04 N ATOM 214 CA ASP A 15 6.710 -4.365 4.431 1.00 4.41 C ATOM 215 C ASP A 15 5.456 -3.546 4.619 1.00 4.01 C ATOM 216 O ASP A 15 5.440 -2.565 5.371 1.00 55.43 O ATOM 217 CB ASP A 15 7.689 -3.475 3.636 1.00 44.35 C ATOM 218 CG ASP A 15 9.024 -4.084 3.324 1.00 44.21 C ATOM 219 OD1 ASP A 15 9.583 -4.833 4.166 1.00 62.41 O1- ATOM 220 OD2 ASP A 15 9.555 -3.820 2.205 1.00 22.05 O ATOM 0 H ASP A 15 6.616 -5.654 2.755 1.00 42.04 H new ATOM 0 HA ASP A 15 7.173 -4.653 5.375 1.00 4.41 H new ATOM 0 HB2 ASP A 15 7.212 -3.193 2.697 1.00 44.35 H new ATOM 0 HB3 ASP A 15 7.853 -2.556 4.199 1.00 44.35 H new ATOM 225 N CYS A 16 4.422 -3.923 3.925 1.00 40.31 N ATOM 226 CA CYS A 16 3.204 -3.187 3.927 1.00 52.32 C ATOM 227 C CYS A 16 2.268 -3.642 5.015 1.00 43.52 C ATOM 228 O CYS A 16 2.010 -4.838 5.158 1.00 1.14 O ATOM 229 CB CYS A 16 2.552 -3.307 2.574 1.00 14.13 C ATOM 230 SG CYS A 16 3.538 -2.560 1.267 1.00 61.45 S ATOM 0 H CYS A 16 4.406 -4.758 3.339 1.00 40.31 H new ATOM 0 HA CYS A 16 3.435 -2.142 4.133 1.00 52.32 H new ATOM 0 HB2 CYS A 16 2.388 -4.360 2.345 1.00 14.13 H new ATOM 0 HB3 CYS A 16 1.572 -2.831 2.603 1.00 14.13 H new ATOM 235 N PRO A 17 1.740 -2.694 5.796 1.00 32.54 N ATOM 236 CA PRO A 17 0.810 -2.997 6.874 1.00 74.31 C ATOM 237 C PRO A 17 -0.596 -3.322 6.350 1.00 21.30 C ATOM 238 O PRO A 17 -0.849 -3.328 5.105 1.00 21.02 O ATOM 239 CB PRO A 17 0.789 -1.702 7.693 1.00 74.34 C ATOM 240 CG PRO A 17 1.090 -0.629 6.709 1.00 31.02 C ATOM 241 CD PRO A 17 2.017 -1.240 5.699 1.00 72.21 C ATOM 0 HA PRO A 17 1.113 -3.875 7.445 1.00 74.31 H new ATOM 0 HB2 PRO A 17 -0.182 -1.547 8.164 1.00 74.34 H new ATOM 0 HB3 PRO A 17 1.530 -1.726 8.492 1.00 74.34 H new ATOM 0 HG2 PRO A 17 0.178 -0.269 6.233 1.00 31.02 H new ATOM 0 HG3 PRO A 17 1.555 0.228 7.197 1.00 31.02 H new ATOM 0 HD2 PRO A 17 1.821 -0.862 4.696 1.00 72.21 H new ATOM 0 HD3 PRO A 17 3.059 -1.016 5.926 1.00 72.21 H new ATOM 249 N GLY A 18 -1.492 -3.602 7.283 1.00 34.43 N ATOM 250 CA GLY A 18 -2.860 -3.911 6.968 1.00 23.31 C ATOM 251 C GLY A 18 -2.960 -5.103 6.072 1.00 5.44 C ATOM 252 O GLY A 18 -2.550 -6.209 6.442 1.00 22.42 O ATOM 0 H GLY A 18 -1.281 -3.619 8.281 1.00 34.43 H new ATOM 0 HA2 GLY A 18 -3.413 -4.099 7.888 1.00 23.31 H new ATOM 0 HA3 GLY A 18 -3.326 -3.052 6.486 1.00 23.31 H new ATOM 256 N ALA A 19 -3.469 -4.886 4.905 1.00 43.32 N ATOM 257 CA ALA A 19 -3.559 -5.915 3.916 1.00 31.15 C ATOM 258 C ALA A 19 -3.098 -5.349 2.590 1.00 32.45 C ATOM 259 O ALA A 19 -3.356 -5.914 1.516 1.00 3.24 O ATOM 260 CB ALA A 19 -4.981 -6.414 3.833 1.00 73.41 C ATOM 0 H ALA A 19 -3.838 -3.983 4.606 1.00 43.32 H new ATOM 0 HA ALA A 19 -2.923 -6.759 4.181 1.00 31.15 H new ATOM 0 HB1 ALA A 19 -5.048 -7.198 3.079 1.00 73.41 H new ATOM 0 HB2 ALA A 19 -5.283 -6.814 4.801 1.00 73.41 H new ATOM 0 HB3 ALA A 19 -5.640 -5.590 3.559 1.00 73.41 H new ATOM 266 N CYS A 20 -2.364 -4.262 2.673 1.00 43.42 N ATOM 267 CA CYS A 20 -1.913 -3.553 1.509 1.00 64.44 C ATOM 268 C CYS A 20 -0.741 -4.271 0.880 1.00 22.43 C ATOM 269 O CYS A 20 0.019 -4.957 1.575 1.00 51.11 O ATOM 270 CB CYS A 20 -1.474 -2.165 1.916 1.00 3.31 C ATOM 271 SG CYS A 20 -2.741 -1.206 2.785 1.00 31.10 S ATOM 0 H CYS A 20 -2.065 -3.848 3.556 1.00 43.42 H new ATOM 0 HA CYS A 20 -2.729 -3.498 0.788 1.00 64.44 H new ATOM 0 HB2 CYS A 20 -0.595 -2.248 2.556 1.00 3.31 H new ATOM 0 HB3 CYS A 20 -1.169 -1.617 1.024 1.00 3.31 H new ATOM 276 N ILE A 21 -0.597 -4.136 -0.407 1.00 5.13 N ATOM 277 CA ILE A 21 0.531 -4.705 -1.104 1.00 74.13 C ATOM 278 C ILE A 21 1.448 -3.590 -1.546 1.00 61.22 C ATOM 279 O ILE A 21 1.111 -2.403 -1.390 1.00 41.12 O ATOM 280 CB ILE A 21 0.122 -5.555 -2.330 1.00 5.22 C ATOM 281 CG1 ILE A 21 -0.757 -4.743 -3.300 1.00 31.33 C ATOM 282 CG2 ILE A 21 -0.548 -6.855 -1.892 1.00 1.30 C ATOM 283 CD1 ILE A 21 -1.103 -5.474 -4.572 1.00 52.12 C ATOM 0 H ILE A 21 -1.252 -3.632 -1.005 1.00 5.13 H new ATOM 0 HA ILE A 21 1.036 -5.377 -0.410 1.00 74.13 H new ATOM 0 HB ILE A 21 1.025 -5.828 -2.875 1.00 5.22 H new ATOM 0 HG12 ILE A 21 -1.680 -4.464 -2.791 1.00 31.33 H new ATOM 0 HG13 ILE A 21 -0.240 -3.817 -3.554 1.00 31.33 H new ATOM 0 HG21 ILE A 21 -0.826 -7.435 -2.772 1.00 1.30 H new ATOM 0 HG22 ILE A 21 0.145 -7.433 -1.280 1.00 1.30 H new ATOM 0 HG23 ILE A 21 -1.441 -6.626 -1.311 1.00 1.30 H new ATOM 0 HD11 ILE A 21 -1.723 -4.836 -5.201 1.00 52.12 H new ATOM 0 HD12 ILE A 21 -0.187 -5.730 -5.105 1.00 52.12 H new ATOM 0 HD13 ILE A 21 -1.649 -6.386 -4.331 1.00 52.12 H new ATOM 295 N CYS A 22 2.566 -3.954 -2.083 1.00 32.13 N ATOM 296 CA CYS A 22 3.549 -3.009 -2.528 1.00 42.11 C ATOM 297 C CYS A 22 3.285 -2.681 -3.990 1.00 75.40 C ATOM 298 O CYS A 22 3.271 -3.574 -4.844 1.00 70.14 O ATOM 299 CB CYS A 22 4.953 -3.601 -2.350 1.00 74.22 C ATOM 300 SG CYS A 22 6.300 -2.410 -2.584 1.00 31.25 S ATOM 0 H CYS A 22 2.830 -4.928 -2.229 1.00 32.13 H new ATOM 0 HA CYS A 22 3.487 -2.094 -1.938 1.00 42.11 H new ATOM 0 HB2 CYS A 22 5.031 -4.028 -1.350 1.00 74.22 H new ATOM 0 HB3 CYS A 22 5.081 -4.421 -3.057 1.00 74.22 H new ATOM 305 N ARG A 23 3.008 -1.433 -4.273 1.00 73.14 N ATOM 306 CA ARG A 23 2.722 -0.999 -5.610 1.00 14.12 C ATOM 307 C ARG A 23 4.010 -0.630 -6.346 1.00 42.13 C ATOM 308 O ARG A 23 5.072 -0.510 -5.726 1.00 61.44 O ATOM 309 CB ARG A 23 1.771 0.181 -5.555 1.00 60.42 C ATOM 310 CG ARG A 23 0.459 -0.134 -4.862 1.00 51.21 C ATOM 311 CD ARG A 23 -0.447 1.075 -4.843 1.00 71.13 C ATOM 312 NE ARG A 23 -1.790 0.773 -4.323 1.00 1.41 N ATOM 313 CZ ARG A 23 -2.768 1.684 -4.185 1.00 65.53 C ATOM 314 NH1 ARG A 23 -2.508 2.973 -4.410 1.00 24.31 N1+ ATOM 315 NH2 ARG A 23 -3.991 1.312 -3.800 1.00 23.24 N ATOM 0 H ARG A 23 2.975 -0.689 -3.576 1.00 73.14 H new ATOM 0 HA ARG A 23 2.251 -1.812 -6.162 1.00 14.12 H new ATOM 0 HB2 ARG A 23 2.258 1.007 -5.036 1.00 60.42 H new ATOM 0 HB3 ARG A 23 1.565 0.520 -6.570 1.00 60.42 H new ATOM 0 HG2 ARG A 23 -0.038 -0.958 -5.374 1.00 51.21 H new ATOM 0 HG3 ARG A 23 0.653 -0.464 -3.841 1.00 51.21 H new ATOM 0 HD2 ARG A 23 0.008 1.854 -4.231 1.00 71.13 H new ATOM 0 HD3 ARG A 23 -0.535 1.473 -5.854 1.00 71.13 H new ATOM 0 HE ARG A 23 -1.991 -0.189 -4.050 1.00 1.41 H new ATOM 0 HH11 ARG A 23 -1.570 3.263 -4.686 1.00 24.31 H new ATOM 0 HH12 ARG A 23 -3.247 3.668 -4.306 1.00 24.31 H new ATOM 0 HH21 ARG A 23 -4.189 0.330 -3.608 1.00 23.24 H new ATOM 0 HH22 ARG A 23 -4.728 2.010 -3.698 1.00 23.24 H new ATOM 329 N GLY A 24 3.902 -0.399 -7.653 1.00 72.03 N ATOM 330 CA GLY A 24 5.068 -0.110 -8.513 1.00 42.12 C ATOM 331 C GLY A 24 5.732 1.241 -8.242 1.00 52.02 C ATOM 332 O GLY A 24 6.781 1.571 -8.826 1.00 35.30 O ATOM 0 H GLY A 24 3.012 -0.405 -8.152 1.00 72.03 H new ATOM 0 HA2 GLY A 24 5.808 -0.899 -8.378 1.00 42.12 H new ATOM 0 HA3 GLY A 24 4.753 -0.144 -9.556 1.00 42.12 H new ATOM 336 N ASN A 25 5.124 2.025 -7.394 1.00 13.15 N ATOM 337 CA ASN A 25 5.681 3.300 -6.973 1.00 42.03 C ATOM 338 C ASN A 25 6.565 3.118 -5.747 1.00 15.21 C ATOM 339 O ASN A 25 7.386 3.978 -5.425 1.00 35.14 O ATOM 340 CB ASN A 25 4.582 4.352 -6.692 1.00 2.43 C ATOM 341 CG ASN A 25 3.438 3.844 -5.813 1.00 12.14 C ATOM 342 OD1 ASN A 25 3.587 2.897 -5.048 1.00 74.32 O ATOM 343 ND2 ASN A 25 2.308 4.490 -5.895 1.00 64.21 N ATOM 0 H ASN A 25 4.224 1.804 -6.968 1.00 13.15 H new ATOM 0 HA ASN A 25 6.288 3.674 -7.798 1.00 42.03 H new ATOM 0 HB2 ASN A 25 5.038 5.218 -6.211 1.00 2.43 H new ATOM 0 HB3 ASN A 25 4.171 4.694 -7.642 1.00 2.43 H new ATOM 0 HD21 ASN A 25 1.518 4.211 -5.313 1.00 64.21 H new ATOM 0 HD22 ASN A 25 2.214 5.274 -6.541 1.00 64.21 H new ATOM 350 N GLY A 26 6.398 1.994 -5.077 1.00 1.41 N ATOM 351 CA GLY A 26 7.189 1.689 -3.913 1.00 43.12 C ATOM 352 C GLY A 26 6.466 2.091 -2.666 1.00 61.04 C ATOM 353 O GLY A 26 7.082 2.359 -1.634 1.00 44.21 O ATOM 0 H GLY A 26 5.716 1.277 -5.325 1.00 1.41 H new ATOM 0 HA2 GLY A 26 7.408 0.622 -3.885 1.00 43.12 H new ATOM 0 HA3 GLY A 26 8.145 2.209 -3.970 1.00 43.12 H new ATOM 357 N TYR A 27 5.173 2.178 -2.788 1.00 51.05 N ATOM 358 CA TYR A 27 4.285 2.526 -1.734 1.00 31.32 C ATOM 359 C TYR A 27 3.237 1.464 -1.548 1.00 32.04 C ATOM 360 O TYR A 27 2.818 0.794 -2.503 1.00 5.33 O ATOM 361 CB TYR A 27 3.613 3.840 -2.037 1.00 13.33 C ATOM 362 CG TYR A 27 4.523 5.013 -1.914 1.00 54.13 C ATOM 363 CD1 TYR A 27 4.956 5.422 -0.677 1.00 31.13 C ATOM 364 CD2 TYR A 27 4.962 5.705 -3.025 1.00 63.44 C ATOM 365 CE1 TYR A 27 5.794 6.483 -0.538 1.00 13.31 C ATOM 366 CE2 TYR A 27 5.807 6.775 -2.895 1.00 41.43 C ATOM 367 CZ TYR A 27 6.214 7.156 -1.641 1.00 5.42 C ATOM 368 OH TYR A 27 7.042 8.213 -1.492 1.00 11.12 O ATOM 0 H TYR A 27 4.694 1.998 -3.670 1.00 51.05 H new ATOM 0 HA TYR A 27 4.866 2.615 -0.816 1.00 31.32 H new ATOM 0 HB2 TYR A 27 3.209 3.808 -3.049 1.00 13.33 H new ATOM 0 HB3 TYR A 27 2.769 3.972 -1.360 1.00 13.33 H new ATOM 0 HD1 TYR A 27 4.624 4.890 0.203 1.00 31.13 H new ATOM 0 HD2 TYR A 27 4.635 5.399 -4.008 1.00 63.44 H new ATOM 0 HE1 TYR A 27 6.124 6.789 0.444 1.00 13.31 H new ATOM 0 HE2 TYR A 27 6.148 7.312 -3.768 1.00 41.43 H new ATOM 0 HH TYR A 27 7.254 8.589 -2.372 1.00 11.12 H new ATOM 378 N CYS A 28 2.837 1.304 -0.332 1.00 4.43 N ATOM 379 CA CYS A 28 1.841 0.344 0.038 1.00 32.33 C ATOM 380 C CYS A 28 0.431 0.850 -0.224 1.00 45.55 C ATOM 381 O CYS A 28 0.122 2.033 0.009 1.00 65.23 O ATOM 382 CB CYS A 28 2.006 -0.001 1.497 1.00 55.21 C ATOM 383 SG CYS A 28 3.656 -0.641 1.887 1.00 13.52 S ATOM 0 H CYS A 28 3.198 1.846 0.453 1.00 4.43 H new ATOM 0 HA CYS A 28 1.981 -0.544 -0.578 1.00 32.33 H new ATOM 0 HB2 CYS A 28 1.814 0.887 2.099 1.00 55.21 H new ATOM 0 HB3 CYS A 28 1.258 -0.743 1.777 1.00 55.21 H new ATOM 388 N GLY A 29 -0.412 -0.028 -0.717 1.00 61.02 N ATOM 389 CA GLY A 29 -1.796 0.292 -0.918 1.00 61.03 C ATOM 390 C GLY A 29 -2.602 -0.962 -1.125 1.00 1.42 C ATOM 391 O GLY A 29 -2.073 -1.953 -1.637 1.00 61.12 O ATOM 0 H GLY A 29 -0.154 -0.977 -0.987 1.00 61.02 H new ATOM 0 HA2 GLY A 29 -2.178 0.839 -0.056 1.00 61.03 H new ATOM 0 HA3 GLY A 29 -1.902 0.947 -1.783 1.00 61.03 H new ATOM 395 N GLU A 30 -3.837 -0.953 -0.678 1.00 70.03 N ATOM 396 CA GLU A 30 -4.737 -2.065 -0.872 1.00 43.15 C ATOM 397 C GLU A 30 -5.162 -2.105 -2.350 1.00 51.04 C ATOM 398 O GLU A 30 -4.997 -1.111 -3.075 1.00 63.34 O ATOM 399 CB GLU A 30 -5.935 -1.958 0.122 1.00 42.31 C ATOM 400 CG GLU A 30 -7.067 -3.002 -0.003 1.00 41.52 C ATOM 401 CD GLU A 30 -6.632 -4.451 0.138 1.00 45.43 C ATOM 402 OE1 GLU A 30 -6.079 -4.997 -0.825 1.00 41.35 O ATOM 403 OE2 GLU A 30 -6.916 -5.099 1.158 1.00 11.44 O1- ATOM 0 H GLU A 30 -4.247 -0.171 -0.168 1.00 70.03 H new ATOM 0 HA GLU A 30 -4.246 -3.013 -0.651 1.00 43.15 H new ATOM 0 HB2 GLU A 30 -5.536 -2.015 1.135 1.00 42.31 H new ATOM 0 HB3 GLU A 30 -6.377 -0.968 0.009 1.00 42.31 H new ATOM 0 HG2 GLU A 30 -7.820 -2.790 0.756 1.00 41.52 H new ATOM 0 HG3 GLU A 30 -7.549 -2.877 -0.973 1.00 41.52 H new ATOM 410 N ALA A 31 -5.669 -3.234 -2.789 1.00 65.44 N ATOM 411 CA ALA A 31 -6.063 -3.458 -4.179 1.00 1.41 C ATOM 412 C ALA A 31 -7.195 -2.544 -4.545 1.00 21.13 C ATOM 413 O ALA A 31 -7.324 -2.107 -5.688 1.00 2.21 O ATOM 414 CB ALA A 31 -6.469 -4.906 -4.393 1.00 51.33 C ATOM 0 H ALA A 31 -5.826 -4.042 -2.187 1.00 65.44 H new ATOM 0 HA ALA A 31 -5.209 -3.241 -4.821 1.00 1.41 H new ATOM 0 HB1 ALA A 31 -6.759 -5.053 -5.433 1.00 51.33 H new ATOM 0 HB2 ALA A 31 -5.629 -5.558 -4.155 1.00 51.33 H new ATOM 0 HB3 ALA A 31 -7.311 -5.147 -3.744 1.00 51.33 H new ATOM 420 N ILE A 32 -8.018 -2.263 -3.576 1.00 1.33 N ATOM 421 CA ILE A 32 -9.086 -1.352 -3.750 1.00 4.12 C ATOM 422 C ILE A 32 -8.857 -0.216 -2.785 1.00 35.23 C ATOM 423 O ILE A 32 -8.528 -0.443 -1.624 1.00 13.51 O ATOM 424 CB ILE A 32 -10.471 -2.003 -3.499 1.00 74.12 C ATOM 425 CG1 ILE A 32 -10.643 -3.273 -4.355 1.00 73.12 C ATOM 426 CG2 ILE A 32 -11.605 -1.007 -3.775 1.00 61.32 C ATOM 427 CD1 ILE A 32 -11.980 -3.967 -4.197 1.00 13.41 C ATOM 0 H ILE A 32 -7.957 -2.668 -2.642 1.00 1.33 H new ATOM 0 HA ILE A 32 -9.101 -1.005 -4.783 1.00 4.12 H new ATOM 0 HB ILE A 32 -10.521 -2.290 -2.449 1.00 74.12 H new ATOM 0 HG12 ILE A 32 -10.508 -3.009 -5.404 1.00 73.12 H new ATOM 0 HG13 ILE A 32 -9.851 -3.977 -4.099 1.00 73.12 H new ATOM 0 HG21 ILE A 32 -12.565 -1.489 -3.591 1.00 61.32 H new ATOM 0 HG22 ILE A 32 -11.500 -0.145 -3.117 1.00 61.32 H new ATOM 0 HG23 ILE A 32 -11.556 -0.679 -4.813 1.00 61.32 H new ATOM 0 HD11 ILE A 32 -12.010 -4.849 -4.837 1.00 13.41 H new ATOM 0 HD12 ILE A 32 -12.113 -4.268 -3.158 1.00 13.41 H new ATOM 0 HD13 ILE A 32 -12.780 -3.284 -4.483 1.00 13.41 H new ATOM 439 N TYR A 33 -9.023 0.974 -3.251 1.00 14.24 N ATOM 440 CA TYR A 33 -8.746 2.152 -2.451 1.00 14.40 C ATOM 441 C TYR A 33 -9.850 2.370 -1.425 1.00 22.41 C ATOM 442 O TYR A 33 -9.595 2.780 -0.306 1.00 13.13 O ATOM 443 CB TYR A 33 -8.574 3.388 -3.353 1.00 23.43 C ATOM 444 CG TYR A 33 -8.102 4.646 -2.636 1.00 20.33 C ATOM 445 CD1 TYR A 33 -6.815 4.726 -2.119 1.00 13.12 C ATOM 446 CD2 TYR A 33 -8.932 5.755 -2.494 1.00 64.32 C ATOM 447 CE1 TYR A 33 -6.370 5.863 -1.483 1.00 2.21 C ATOM 448 CE2 TYR A 33 -8.491 6.901 -1.857 1.00 64.14 C ATOM 449 CZ TYR A 33 -7.207 6.947 -1.355 1.00 5.45 C ATOM 450 OH TYR A 33 -6.761 8.077 -0.713 1.00 41.11 O ATOM 0 H TYR A 33 -9.354 1.174 -4.195 1.00 14.24 H new ATOM 0 HA TYR A 33 -7.811 1.996 -1.912 1.00 14.40 H new ATOM 0 HB2 TYR A 33 -7.861 3.148 -4.141 1.00 23.43 H new ATOM 0 HB3 TYR A 33 -9.526 3.600 -3.839 1.00 23.43 H new ATOM 0 HD1 TYR A 33 -6.151 3.880 -2.218 1.00 13.12 H new ATOM 0 HD2 TYR A 33 -9.937 5.720 -2.888 1.00 64.32 H new ATOM 0 HE1 TYR A 33 -5.367 5.904 -1.086 1.00 2.21 H new ATOM 0 HE2 TYR A 33 -9.147 7.753 -1.754 1.00 64.14 H new ATOM 0 HH TYR A 33 -7.471 8.752 -0.707 1.00 41.11 H new ATOM 460 N ALA A 34 -11.054 2.026 -1.799 1.00 14.23 N ATOM 461 CA ALA A 34 -12.229 2.210 -0.956 1.00 22.11 C ATOM 462 C ALA A 34 -12.410 1.082 0.075 1.00 75.21 C ATOM 463 O ALA A 34 -13.532 0.860 0.563 1.00 75.10 O ATOM 464 CB ALA A 34 -13.460 2.322 -1.830 1.00 71.31 C ATOM 0 H ALA A 34 -11.260 1.605 -2.705 1.00 14.23 H new ATOM 0 HA ALA A 34 -12.083 3.129 -0.388 1.00 22.11 H new ATOM 0 HB1 ALA A 34 -14.341 2.460 -1.202 1.00 71.31 H new ATOM 0 HB2 ALA A 34 -13.354 3.176 -2.499 1.00 71.31 H new ATOM 0 HB3 ALA A 34 -13.573 1.411 -2.418 1.00 71.31 H new ATOM 470 N ALA A 35 -11.334 0.387 0.411 1.00 12.24 N ATOM 471 CA ALA A 35 -11.383 -0.654 1.426 1.00 72.42 C ATOM 472 C ALA A 35 -11.676 -0.010 2.786 1.00 2.42 C ATOM 473 O ALA A 35 -10.969 0.885 3.196 1.00 12.31 O ATOM 474 CB ALA A 35 -10.071 -1.422 1.463 1.00 63.41 C ATOM 0 H ALA A 35 -10.414 0.526 -0.006 1.00 12.24 H new ATOM 0 HA ALA A 35 -12.176 -1.363 1.186 1.00 72.42 H new ATOM 0 HB1 ALA A 35 -10.124 -2.197 2.228 1.00 63.41 H new ATOM 0 HB2 ALA A 35 -9.891 -1.883 0.492 1.00 63.41 H new ATOM 0 HB3 ALA A 35 -9.255 -0.738 1.696 1.00 63.41 H new ATOM 480 N PRO A 36 -12.736 -0.446 3.477 1.00 51.15 N ATOM 481 CA PRO A 36 -13.182 0.157 4.748 1.00 40.33 C ATOM 482 C PRO A 36 -12.084 0.321 5.815 1.00 71.43 C ATOM 483 O PRO A 36 -11.860 1.420 6.330 1.00 11.23 O ATOM 484 CB PRO A 36 -14.256 -0.807 5.242 1.00 44.34 C ATOM 485 CG PRO A 36 -14.776 -1.456 4.014 1.00 51.42 C ATOM 486 CD PRO A 36 -13.620 -1.555 3.065 1.00 3.25 C ATOM 0 HA PRO A 36 -13.522 1.178 4.578 1.00 40.33 H new ATOM 0 HB2 PRO A 36 -13.841 -1.541 5.932 1.00 44.34 H new ATOM 0 HB3 PRO A 36 -15.046 -0.279 5.775 1.00 44.34 H new ATOM 0 HG2 PRO A 36 -15.180 -2.443 4.238 1.00 51.42 H new ATOM 0 HG3 PRO A 36 -15.586 -0.871 3.579 1.00 51.42 H new ATOM 0 HD2 PRO A 36 -13.117 -2.519 3.145 1.00 3.25 H new ATOM 0 HD3 PRO A 36 -13.941 -1.448 2.029 1.00 3.25 H new ATOM 494 N PHE A 37 -11.401 -0.745 6.115 1.00 23.03 N ATOM 495 CA PHE A 37 -10.413 -0.733 7.169 1.00 43.10 C ATOM 496 C PHE A 37 -9.068 -1.260 6.691 1.00 25.43 C ATOM 497 O PHE A 37 -8.024 -0.850 7.199 1.00 31.11 O ATOM 498 CB PHE A 37 -10.918 -1.540 8.382 1.00 73.14 C ATOM 499 CG PHE A 37 -9.951 -1.607 9.538 1.00 25.44 C ATOM 500 CD1 PHE A 37 -9.838 -0.559 10.426 1.00 34.14 C ATOM 501 CD2 PHE A 37 -9.147 -2.719 9.723 1.00 74.13 C ATOM 502 CE1 PHE A 37 -8.947 -0.619 11.476 1.00 21.11 C ATOM 503 CE2 PHE A 37 -8.254 -2.783 10.768 1.00 70.31 C ATOM 504 CZ PHE A 37 -8.153 -1.730 11.646 1.00 32.43 C ATOM 0 H PHE A 37 -11.507 -1.643 5.644 1.00 23.03 H new ATOM 0 HA PHE A 37 -10.263 0.303 7.472 1.00 43.10 H new ATOM 0 HB2 PHE A 37 -11.852 -1.100 8.732 1.00 73.14 H new ATOM 0 HB3 PHE A 37 -11.146 -2.555 8.057 1.00 73.14 H new ATOM 0 HD1 PHE A 37 -10.454 0.319 10.298 1.00 34.14 H new ATOM 0 HD2 PHE A 37 -9.222 -3.549 9.036 1.00 74.13 H new ATOM 0 HE1 PHE A 37 -8.872 0.208 12.167 1.00 21.11 H new ATOM 0 HE2 PHE A 37 -7.634 -3.658 10.898 1.00 70.31 H new ATOM 0 HZ PHE A 37 -7.453 -1.775 12.467 1.00 32.43 H new ATOM 514 N ALA A 38 -9.086 -2.109 5.669 1.00 24.52 N ATOM 515 CA ALA A 38 -7.871 -2.791 5.157 1.00 22.40 C ATOM 516 C ALA A 38 -6.956 -1.871 4.331 1.00 63.44 C ATOM 517 O ALA A 38 -6.156 -2.329 3.520 1.00 52.42 O ATOM 518 CB ALA A 38 -8.272 -4.019 4.359 1.00 32.25 C ATOM 0 H ALA A 38 -9.937 -2.353 5.162 1.00 24.52 H new ATOM 0 HA ALA A 38 -7.282 -3.091 6.024 1.00 22.40 H new ATOM 0 HB1 ALA A 38 -7.378 -4.517 3.984 1.00 32.25 H new ATOM 0 HB2 ALA A 38 -8.828 -4.704 5.000 1.00 32.25 H new ATOM 0 HB3 ALA A 38 -8.899 -3.719 3.519 1.00 32.25 H new ATOM 524 N ARG A 39 -7.036 -0.608 4.612 1.00 63.30 N ATOM 525 CA ARG A 39 -6.259 0.411 3.945 1.00 51.01 C ATOM 526 C ARG A 39 -4.971 0.707 4.670 1.00 63.04 C ATOM 527 O ARG A 39 -4.675 0.148 5.731 1.00 21.12 O ATOM 528 CB ARG A 39 -7.042 1.714 3.843 1.00 64.20 C ATOM 529 CG ARG A 39 -8.053 1.760 2.740 1.00 31.00 C ATOM 530 CD ARG A 39 -8.865 3.043 2.800 1.00 45.42 C ATOM 531 NE ARG A 39 -8.037 4.264 2.779 1.00 40.20 N ATOM 532 CZ ARG A 39 -8.182 5.264 1.911 1.00 51.32 C ATOM 533 NH1 ARG A 39 -8.968 5.121 0.868 1.00 75.25 N1+ ATOM 534 NH2 ARG A 39 -7.514 6.400 2.082 1.00 24.32 N ATOM 0 H ARG A 39 -7.659 -0.238 5.331 1.00 63.30 H new ATOM 0 HA ARG A 39 -6.035 0.019 2.953 1.00 51.01 H new ATOM 0 HB2 ARG A 39 -7.552 1.889 4.790 1.00 64.20 H new ATOM 0 HB3 ARG A 39 -6.337 2.534 3.704 1.00 64.20 H new ATOM 0 HG2 ARG A 39 -7.549 1.689 1.776 1.00 31.00 H new ATOM 0 HG3 ARG A 39 -8.719 0.900 2.816 1.00 31.00 H new ATOM 0 HD2 ARG A 39 -9.555 3.067 1.957 1.00 45.42 H new ATOM 0 HD3 ARG A 39 -9.470 3.039 3.707 1.00 45.42 H new ATOM 0 HE ARG A 39 -7.300 4.348 3.480 1.00 40.20 H new ATOM 0 HH11 ARG A 39 -9.468 4.244 0.722 1.00 75.25 H new ATOM 0 HH12 ARG A 39 -9.079 5.887 0.204 1.00 75.25 H new ATOM 0 HH21 ARG A 39 -6.888 6.508 2.880 1.00 24.32 H new ATOM 0 HH22 ARG A 39 -7.627 7.164 1.415 1.00 24.32 H new TER 548 ARG A 39