USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 261 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 Set 1.1: A 18 HIS : no HD1:sc= -0.0116 X(o=1.4,f=1.3) USER MOD Set 1.2: A 35 SER OG : rot -2:sc= 1.38 USER MOD Single : A 1 GLU N :NH3+ 139:sc= -0.0627 (180deg=-0.885) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot -119:sc= 0.022! USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot -22:sc= 0.228 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot -122:sc= 0.92 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -11.896 2.755 -4.701 1.00 0.00 N ATOM 2 CA GLU A 1 -10.517 2.559 -5.219 1.00 0.00 C ATOM 3 C GLU A 1 -9.477 2.972 -4.183 1.00 0.00 C ATOM 4 O GLU A 1 -9.821 3.359 -3.066 1.00 0.00 O ATOM 5 CB GLU A 1 -10.352 3.388 -6.493 1.00 0.00 C ATOM 6 CG GLU A 1 -10.663 4.865 -6.305 1.00 0.00 C ATOM 7 CD GLU A 1 -11.668 5.381 -7.316 1.00 0.00 C ATOM 8 OE1 GLU A 1 -12.844 4.963 -7.251 1.00 0.00 O ATOM 9 OE2 GLU A 1 -11.279 6.202 -8.172 1.00 0.00 O ATOM 0 H1 GLU A 1 -12.497 3.147 -5.454 1.00 0.00 H new ATOM 0 H2 GLU A 1 -12.283 1.841 -4.389 1.00 0.00 H new ATOM 0 H3 GLU A 1 -11.874 3.414 -3.897 1.00 0.00 H new ATOM 0 HA GLU A 1 -10.363 1.502 -5.437 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -9.329 3.284 -6.854 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -11.005 2.984 -7.266 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -11.050 5.026 -5.299 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -9.741 5.440 -6.388 1.00 0.00 H new ATOM 18 N CYS A 2 -8.206 2.885 -4.559 1.00 0.00 N ATOM 19 CA CYS A 2 -7.120 3.251 -3.660 1.00 0.00 C ATOM 20 C CYS A 2 -7.297 2.577 -2.310 1.00 0.00 C ATOM 21 O CYS A 2 -8.051 3.027 -1.448 1.00 0.00 O ATOM 22 CB CYS A 2 -7.034 4.787 -3.539 1.00 0.00 C ATOM 23 SG CYS A 2 -7.157 5.495 -1.851 1.00 0.00 S ATOM 0 H CYS A 2 -7.904 2.565 -5.479 1.00 0.00 H new ATOM 0 HA CYS A 2 -6.174 2.898 -4.070 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.088 5.109 -3.974 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -7.828 5.220 -4.147 1.00 0.00 H new ATOM 28 N ARG A 3 -6.596 1.474 -2.151 1.00 0.00 N ATOM 29 CA ARG A 3 -6.644 0.712 -0.927 1.00 0.00 C ATOM 30 C ARG A 3 -5.802 1.386 0.129 1.00 0.00 C ATOM 31 O ARG A 3 -4.601 1.148 0.252 1.00 0.00 O ATOM 32 CB ARG A 3 -6.179 -0.725 -1.178 1.00 0.00 C ATOM 33 CG ARG A 3 -7.312 -1.727 -1.410 1.00 0.00 C ATOM 34 CD ARG A 3 -8.691 -1.105 -1.204 1.00 0.00 C ATOM 35 NE ARG A 3 -9.766 -1.994 -1.638 1.00 0.00 N ATOM 36 CZ ARG A 3 -10.334 -2.905 -0.856 1.00 0.00 C ATOM 37 NH1 ARG A 3 -9.937 -3.044 0.402 1.00 0.00 N ATOM 38 NH2 ARG A 3 -11.300 -3.679 -1.329 1.00 0.00 N ATOM 0 H ARG A 3 -5.980 1.084 -2.865 1.00 0.00 H new ATOM 0 HA ARG A 3 -7.672 0.670 -0.568 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -5.520 -0.734 -2.046 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -5.587 -1.056 -0.325 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -7.242 -2.122 -2.424 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -7.192 -2.571 -0.730 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -8.825 -0.863 -0.150 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -8.751 -0.167 -1.757 1.00 0.00 H new ATOM 0 HE ARG A 3 -10.100 -1.910 -2.598 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -9.194 -2.451 0.771 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -10.375 -3.744 1.001 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -11.609 -3.576 -2.296 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -11.735 -4.378 -0.726 1.00 0.00 H new ATOM 52 N TYR A 4 -6.465 2.239 0.884 1.00 0.00 N ATOM 53 CA TYR A 4 -5.818 2.984 1.949 1.00 0.00 C ATOM 54 C TYR A 4 -5.111 2.016 2.898 1.00 0.00 C ATOM 55 O TYR A 4 -5.283 0.801 2.790 1.00 0.00 O ATOM 56 CB TYR A 4 -6.853 3.817 2.714 1.00 0.00 C ATOM 57 CG TYR A 4 -6.383 4.286 4.073 1.00 0.00 C ATOM 58 CD1 TYR A 4 -6.526 3.481 5.195 1.00 0.00 C ATOM 59 CD2 TYR A 4 -5.793 5.535 4.232 1.00 0.00 C ATOM 60 CE1 TYR A 4 -6.095 3.905 6.439 1.00 0.00 C ATOM 61 CE2 TYR A 4 -5.360 5.966 5.472 1.00 0.00 C ATOM 62 CZ TYR A 4 -5.513 5.148 6.572 1.00 0.00 C ATOM 63 OH TYR A 4 -5.083 5.574 7.807 1.00 0.00 O ATOM 0 H TYR A 4 -7.460 2.435 0.779 1.00 0.00 H new ATOM 0 HA TYR A 4 -5.080 3.660 1.516 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -7.120 4.687 2.113 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -7.760 3.225 2.839 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -6.982 2.507 5.095 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -5.671 6.178 3.373 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -6.214 3.266 7.302 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -4.904 6.939 5.579 1.00 0.00 H new ATOM 0 HH TYR A 4 -4.696 6.471 7.727 1.00 0.00 H new ATOM 73 N LEU A 5 -4.316 2.545 3.819 1.00 0.00 N ATOM 74 CA LEU A 5 -3.592 1.707 4.768 1.00 0.00 C ATOM 75 C LEU A 5 -4.426 0.502 5.199 1.00 0.00 C ATOM 76 O LEU A 5 -5.509 0.652 5.765 1.00 0.00 O ATOM 77 CB LEU A 5 -3.186 2.521 5.997 1.00 0.00 C ATOM 78 CG LEU A 5 -2.050 1.919 6.823 1.00 0.00 C ATOM 79 CD1 LEU A 5 -0.886 2.892 6.920 1.00 0.00 C ATOM 80 CD2 LEU A 5 -2.543 1.535 8.210 1.00 0.00 C ATOM 0 H LEU A 5 -4.156 3.546 3.930 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.696 1.340 4.266 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.890 3.518 5.672 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -4.058 2.641 6.639 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.702 1.017 6.321 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -0.087 2.446 7.512 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.515 3.116 5.920 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -1.220 3.813 7.398 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.720 1.108 8.783 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -2.920 2.421 8.721 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -3.343 0.800 8.121 1.00 0.00 H new ATOM 92 N PHE A 6 -3.902 -0.693 4.936 1.00 0.00 N ATOM 93 CA PHE A 6 -4.584 -1.933 5.304 1.00 0.00 C ATOM 94 C PHE A 6 -5.634 -2.332 4.270 1.00 0.00 C ATOM 95 O PHE A 6 -6.579 -3.053 4.583 1.00 0.00 O ATOM 96 CB PHE A 6 -5.238 -1.790 6.680 1.00 0.00 C ATOM 97 CG PHE A 6 -5.488 -3.102 7.368 1.00 0.00 C ATOM 98 CD1 PHE A 6 -4.443 -3.977 7.620 1.00 0.00 C ATOM 99 CD2 PHE A 6 -6.766 -3.460 7.760 1.00 0.00 C ATOM 100 CE1 PHE A 6 -4.670 -5.184 8.255 1.00 0.00 C ATOM 101 CE2 PHE A 6 -7.000 -4.666 8.394 1.00 0.00 C ATOM 102 CZ PHE A 6 -5.950 -5.529 8.641 1.00 0.00 C ATOM 0 H PHE A 6 -3.006 -0.830 4.469 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.832 -2.721 5.338 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -4.600 -1.173 7.313 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -6.185 -1.261 6.570 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -3.441 -3.713 7.317 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -7.590 -2.789 7.568 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -3.847 -5.856 8.449 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -8.002 -4.933 8.696 1.00 0.00 H new ATOM 0 HZ PHE A 6 -6.130 -6.472 9.135 1.00 0.00 H new ATOM 112 N GLY A 7 -5.463 -1.866 3.037 1.00 0.00 N ATOM 113 CA GLY A 7 -6.408 -2.198 1.989 1.00 0.00 C ATOM 114 C GLY A 7 -5.893 -3.285 1.065 1.00 0.00 C ATOM 115 O GLY A 7 -4.863 -3.119 0.416 1.00 0.00 O ATOM 0 H GLY A 7 -4.690 -1.267 2.747 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.346 -2.523 2.440 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.628 -1.304 1.406 1.00 0.00 H new ATOM 119 N GLY A 8 -6.613 -4.400 0.998 1.00 0.00 N ATOM 120 CA GLY A 8 -6.200 -5.492 0.134 1.00 0.00 C ATOM 121 C GLY A 8 -5.785 -5.000 -1.239 1.00 0.00 C ATOM 122 O GLY A 8 -6.504 -4.223 -1.867 1.00 0.00 O ATOM 0 H GLY A 8 -7.471 -4.567 1.523 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.369 -6.025 0.595 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.019 -6.204 0.032 1.00 0.00 H new ATOM 126 N CYS A 9 -4.619 -5.437 -1.704 1.00 0.00 N ATOM 127 CA CYS A 9 -4.121 -5.016 -3.010 1.00 0.00 C ATOM 128 C CYS A 9 -3.424 -6.157 -3.742 1.00 0.00 C ATOM 129 O CYS A 9 -2.675 -6.928 -3.144 1.00 0.00 O ATOM 130 CB CYS A 9 -3.155 -3.840 -2.852 1.00 0.00 C ATOM 131 SG CYS A 9 -1.784 -4.149 -1.691 1.00 0.00 S ATOM 0 H CYS A 9 -4.005 -6.078 -1.201 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.980 -4.707 -3.605 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.740 -3.592 -3.829 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.714 -2.968 -2.512 1.00 0.00 H new ATOM 136 N LYS A 10 -3.667 -6.247 -5.047 1.00 0.00 N ATOM 137 CA LYS A 10 -3.051 -7.278 -5.872 1.00 0.00 C ATOM 138 C LYS A 10 -1.700 -6.795 -6.383 1.00 0.00 C ATOM 139 O LYS A 10 -0.828 -7.590 -6.737 1.00 0.00 O ATOM 140 CB LYS A 10 -3.963 -7.644 -7.044 1.00 0.00 C ATOM 141 CG LYS A 10 -4.445 -9.084 -7.009 1.00 0.00 C ATOM 142 CD LYS A 10 -4.402 -9.717 -8.391 1.00 0.00 C ATOM 143 CE LYS A 10 -4.719 -11.203 -8.332 1.00 0.00 C ATOM 144 NZ LYS A 10 -4.151 -11.937 -9.498 1.00 0.00 N ATOM 0 H LYS A 10 -4.287 -5.617 -5.555 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.901 -8.170 -5.264 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.827 -6.980 -7.043 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.429 -7.470 -7.978 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.824 -9.661 -6.324 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -5.464 -9.119 -6.623 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.117 -9.217 -9.044 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.414 -9.571 -8.829 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.320 -11.623 -7.409 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.800 -11.343 -8.306 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -4.388 -12.947 -9.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -4.550 -11.553 -10.378 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.117 -11.824 -9.509 1.00 0.00 H new ATOM 158 N THR A 11 -1.538 -5.480 -6.396 1.00 0.00 N ATOM 159 CA THR A 11 -0.299 -4.851 -6.834 1.00 0.00 C ATOM 160 C THR A 11 -0.089 -3.548 -6.093 1.00 0.00 C ATOM 161 O THR A 11 -0.895 -3.161 -5.250 1.00 0.00 O ATOM 162 CB THR A 11 -0.312 -4.572 -8.339 1.00 0.00 C ATOM 163 OG1 THR A 11 0.023 -3.220 -8.611 1.00 0.00 O ATOM 164 CG2 THR A 11 -1.647 -4.838 -8.991 1.00 0.00 C ATOM 0 H THR A 11 -2.259 -4.820 -6.104 1.00 0.00 H new ATOM 0 HA THR A 11 0.515 -5.542 -6.616 1.00 0.00 H new ATOM 0 HB THR A 11 0.427 -5.258 -8.754 1.00 0.00 H new ATOM 0 HG1 THR A 11 -0.725 -2.784 -9.070 1.00 0.00 H new ATOM 0 HG21 THR A 11 -1.582 -4.619 -10.057 1.00 0.00 H new ATOM 0 HG22 THR A 11 -1.918 -5.885 -8.852 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.407 -4.203 -8.536 1.00 0.00 H new ATOM 172 N THR A 12 0.990 -2.867 -6.433 1.00 0.00 N ATOM 173 CA THR A 12 1.304 -1.589 -5.815 1.00 0.00 C ATOM 174 C THR A 12 0.348 -0.510 -6.314 1.00 0.00 C ATOM 175 O THR A 12 0.026 0.432 -5.590 1.00 0.00 O ATOM 176 CB THR A 12 2.743 -1.186 -6.124 1.00 0.00 C ATOM 177 OG1 THR A 12 3.655 -1.928 -5.334 1.00 0.00 O ATOM 178 CG2 THR A 12 3.003 0.280 -5.879 1.00 0.00 C ATOM 0 H THR A 12 1.664 -3.176 -7.133 1.00 0.00 H new ATOM 0 HA THR A 12 1.191 -1.693 -4.736 1.00 0.00 H new ATOM 0 HB THR A 12 2.889 -1.397 -7.183 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.571 -1.655 -5.549 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.042 0.510 -6.115 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.346 0.877 -6.512 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.809 0.514 -4.832 1.00 0.00 H new ATOM 186 N SER A 13 -0.100 -0.660 -7.555 1.00 0.00 N ATOM 187 CA SER A 13 -1.013 0.296 -8.157 1.00 0.00 C ATOM 188 C SER A 13 -2.430 0.101 -7.628 1.00 0.00 C ATOM 189 O SER A 13 -3.311 0.929 -7.861 1.00 0.00 O ATOM 190 CB SER A 13 -1.002 0.159 -9.680 1.00 0.00 C ATOM 191 OG SER A 13 -1.819 1.145 -10.289 1.00 0.00 O ATOM 0 H SER A 13 0.157 -1.438 -8.163 1.00 0.00 H new ATOM 0 HA SER A 13 -0.677 1.298 -7.889 1.00 0.00 H new ATOM 0 HB2 SER A 13 0.020 0.251 -10.049 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.354 -0.833 -9.961 1.00 0.00 H new ATOM 0 HG SER A 13 -2.479 1.469 -9.641 1.00 0.00 H new ATOM 197 N ASP A 14 -2.639 -0.999 -6.917 1.00 0.00 N ATOM 198 CA ASP A 14 -3.946 -1.312 -6.354 1.00 0.00 C ATOM 199 C ASP A 14 -4.160 -0.577 -5.035 1.00 0.00 C ATOM 200 O ASP A 14 -5.115 -0.856 -4.309 1.00 0.00 O ATOM 201 CB ASP A 14 -4.083 -2.820 -6.135 1.00 0.00 C ATOM 202 CG ASP A 14 -4.571 -3.543 -7.376 1.00 0.00 C ATOM 203 OD1 ASP A 14 -4.691 -2.891 -8.434 1.00 0.00 O ATOM 204 OD2 ASP A 14 -4.830 -4.763 -7.289 1.00 0.00 O ATOM 0 H ASP A 14 -1.918 -1.692 -6.716 1.00 0.00 H new ATOM 0 HA ASP A 14 -4.706 -0.983 -7.062 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -3.119 -3.230 -5.835 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -4.777 -3.004 -5.315 1.00 0.00 H new ATOM 209 N CYS A 15 -3.263 0.354 -4.720 1.00 0.00 N ATOM 210 CA CYS A 15 -3.365 1.109 -3.481 1.00 0.00 C ATOM 211 C CYS A 15 -3.340 2.609 -3.723 1.00 0.00 C ATOM 212 O CYS A 15 -3.020 3.080 -4.814 1.00 0.00 O ATOM 213 CB CYS A 15 -2.227 0.733 -2.537 1.00 0.00 C ATOM 214 SG CYS A 15 -1.996 -1.059 -2.325 1.00 0.00 S ATOM 0 H CYS A 15 -2.463 0.600 -5.303 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.324 0.854 -3.029 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.300 1.166 -2.913 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.416 1.182 -1.562 1.00 0.00 H new ATOM 219 N CYS A 16 -3.685 3.343 -2.678 1.00 0.00 N ATOM 220 CA CYS A 16 -3.722 4.792 -2.720 1.00 0.00 C ATOM 221 C CYS A 16 -2.396 5.389 -3.159 1.00 0.00 C ATOM 222 O CYS A 16 -1.697 4.832 -4.005 1.00 0.00 O ATOM 223 CB CYS A 16 -4.166 5.325 -1.362 1.00 0.00 C ATOM 224 SG CYS A 16 -5.710 4.563 -0.769 1.00 0.00 S ATOM 0 H CYS A 16 -3.948 2.948 -1.775 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.448 5.099 -3.473 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.376 5.148 -0.632 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.302 6.404 -1.428 1.00 0.00 H new ATOM 229 N LYS A 17 -2.083 6.548 -2.612 1.00 0.00 N ATOM 230 CA LYS A 17 -0.868 7.264 -2.978 1.00 0.00 C ATOM 231 C LYS A 17 0.302 6.934 -2.067 1.00 0.00 C ATOM 232 O LYS A 17 1.263 6.280 -2.475 1.00 0.00 O ATOM 233 CB LYS A 17 -1.123 8.771 -2.961 1.00 0.00 C ATOM 234 CG LYS A 17 -2.204 9.216 -3.933 1.00 0.00 C ATOM 235 CD LYS A 17 -1.832 10.516 -4.627 1.00 0.00 C ATOM 236 CE LYS A 17 -3.048 11.184 -5.250 1.00 0.00 C ATOM 237 NZ LYS A 17 -3.511 10.471 -6.473 1.00 0.00 N ATOM 0 H LYS A 17 -2.654 7.018 -1.909 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.599 6.941 -3.984 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.407 9.072 -1.952 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -0.195 9.291 -3.200 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.366 8.438 -4.679 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -3.145 9.345 -3.398 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -1.371 11.194 -3.909 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -1.089 10.317 -5.400 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -3.857 11.216 -4.521 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -2.805 12.216 -5.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -4.341 10.959 -6.866 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -2.748 10.462 -7.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -3.768 9.493 -6.229 1.00 0.00 H new ATOM 251 N HIS A 18 0.230 7.434 -0.845 1.00 0.00 N ATOM 252 CA HIS A 18 1.292 7.245 0.123 1.00 0.00 C ATOM 253 C HIS A 18 1.533 5.777 0.443 1.00 0.00 C ATOM 254 O HIS A 18 2.521 5.428 1.088 1.00 0.00 O ATOM 255 CB HIS A 18 0.976 8.009 1.405 1.00 0.00 C ATOM 256 CG HIS A 18 1.241 9.480 1.303 1.00 0.00 C ATOM 257 ND1 HIS A 18 1.634 10.252 2.377 1.00 0.00 N ATOM 258 CD2 HIS A 18 1.174 10.319 0.242 1.00 0.00 C ATOM 259 CE1 HIS A 18 1.793 11.503 1.980 1.00 0.00 C ATOM 260 NE2 HIS A 18 1.521 11.570 0.691 1.00 0.00 N ATOM 0 H HIS A 18 -0.561 7.978 -0.500 1.00 0.00 H new ATOM 0 HA HIS A 18 2.206 7.635 -0.325 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -0.072 7.853 1.663 1.00 0.00 H new ATOM 0 HB3 HIS A 18 1.570 7.596 2.221 1.00 0.00 H new ATOM 0 HD2 HIS A 18 0.899 10.054 -0.768 1.00 0.00 H new ATOM 0 HE1 HIS A 18 2.095 12.330 2.605 1.00 0.00 H new ATOM 0 HE2 HIS A 18 1.562 12.414 0.120 1.00 0.00 H new ATOM 269 N LEU A 19 0.623 4.927 0.008 1.00 0.00 N ATOM 270 CA LEU A 19 0.739 3.497 0.274 1.00 0.00 C ATOM 271 C LEU A 19 1.523 2.765 -0.807 1.00 0.00 C ATOM 272 O LEU A 19 1.803 3.307 -1.876 1.00 0.00 O ATOM 273 CB LEU A 19 -0.644 2.870 0.410 1.00 0.00 C ATOM 274 CG LEU A 19 -1.314 3.100 1.760 1.00 0.00 C ATOM 275 CD1 LEU A 19 -2.786 3.406 1.572 1.00 0.00 C ATOM 276 CD2 LEU A 19 -1.124 1.890 2.658 1.00 0.00 C ATOM 0 H LEU A 19 -0.202 5.195 -0.529 1.00 0.00 H new ATOM 0 HA LEU A 19 1.289 3.394 1.210 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.288 3.269 -0.373 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.561 1.797 0.238 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.846 3.958 2.242 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.251 3.568 2.544 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.896 4.303 0.963 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.271 2.567 1.073 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.608 2.070 3.618 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -1.568 1.013 2.186 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.059 1.717 2.815 1.00 0.00 H new ATOM 288 N GLY A 20 1.861 1.516 -0.505 1.00 0.00 N ATOM 289 CA GLY A 20 2.601 0.683 -1.431 1.00 0.00 C ATOM 290 C GLY A 20 2.357 -0.789 -1.162 1.00 0.00 C ATOM 291 O GLY A 20 2.604 -1.273 -0.056 1.00 0.00 O ATOM 0 H GLY A 20 1.631 1.062 0.379 1.00 0.00 H new ATOM 0 HA2 GLY A 20 2.307 0.922 -2.453 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.666 0.899 -1.347 1.00 0.00 H new ATOM 295 N CYS A 21 1.853 -1.498 -2.164 1.00 0.00 N ATOM 296 CA CYS A 21 1.559 -2.915 -2.020 1.00 0.00 C ATOM 297 C CYS A 21 2.839 -3.730 -1.876 1.00 0.00 C ATOM 298 O CYS A 21 3.540 -3.983 -2.857 1.00 0.00 O ATOM 299 CB CYS A 21 0.743 -3.407 -3.213 1.00 0.00 C ATOM 300 SG CYS A 21 -0.291 -4.868 -2.865 1.00 0.00 S ATOM 0 H CYS A 21 1.640 -1.114 -3.084 1.00 0.00 H new ATOM 0 HA CYS A 21 0.972 -3.051 -1.111 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.101 -2.596 -3.558 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.424 -3.645 -4.030 1.00 0.00 H new ATOM 305 N LYS A 22 3.137 -4.139 -0.647 1.00 0.00 N ATOM 306 CA LYS A 22 4.333 -4.926 -0.371 1.00 0.00 C ATOM 307 C LYS A 22 4.076 -6.410 -0.606 1.00 0.00 C ATOM 308 O LYS A 22 3.265 -7.027 0.086 1.00 0.00 O ATOM 309 CB LYS A 22 4.795 -4.700 1.070 1.00 0.00 C ATOM 310 CG LYS A 22 4.913 -3.233 1.448 1.00 0.00 C ATOM 311 CD LYS A 22 6.328 -2.720 1.241 1.00 0.00 C ATOM 312 CE LYS A 22 7.290 -3.311 2.258 1.00 0.00 C ATOM 313 NZ LYS A 22 8.698 -2.897 1.997 1.00 0.00 N ATOM 0 H LYS A 22 2.566 -3.938 0.174 1.00 0.00 H new ATOM 0 HA LYS A 22 5.117 -4.599 -1.054 1.00 0.00 H new ATOM 0 HB2 LYS A 22 4.093 -5.186 1.748 1.00 0.00 H new ATOM 0 HB3 LYS A 22 5.762 -5.182 1.213 1.00 0.00 H new ATOM 0 HG2 LYS A 22 4.219 -2.644 0.848 1.00 0.00 H new ATOM 0 HG3 LYS A 22 4.625 -3.100 2.491 1.00 0.00 H new ATOM 0 HD2 LYS A 22 6.663 -2.970 0.234 1.00 0.00 H new ATOM 0 HD3 LYS A 22 6.337 -1.633 1.319 1.00 0.00 H new ATOM 0 HE2 LYS A 22 6.998 -2.995 3.260 1.00 0.00 H new ATOM 0 HE3 LYS A 22 7.221 -4.399 2.234 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 9.323 -3.321 2.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 8.985 -3.220 1.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 8.770 -1.861 2.045 1.00 0.00 H new ATOM 327 N PHE A 23 4.772 -6.977 -1.585 1.00 0.00 N ATOM 328 CA PHE A 23 4.624 -8.388 -1.912 1.00 0.00 C ATOM 329 C PHE A 23 4.924 -9.262 -0.699 1.00 0.00 C ATOM 330 O PHE A 23 6.004 -9.843 -0.595 1.00 0.00 O ATOM 331 CB PHE A 23 5.554 -8.764 -3.068 1.00 0.00 C ATOM 332 CG PHE A 23 5.062 -8.306 -4.411 1.00 0.00 C ATOM 333 CD1 PHE A 23 4.930 -6.955 -4.692 1.00 0.00 C ATOM 334 CD2 PHE A 23 4.730 -9.226 -5.393 1.00 0.00 C ATOM 335 CE1 PHE A 23 4.480 -6.530 -5.927 1.00 0.00 C ATOM 336 CE2 PHE A 23 4.279 -8.806 -6.630 1.00 0.00 C ATOM 337 CZ PHE A 23 4.154 -7.457 -6.896 1.00 0.00 C ATOM 0 H PHE A 23 5.446 -6.479 -2.167 1.00 0.00 H new ATOM 0 HA PHE A 23 3.591 -8.559 -2.214 1.00 0.00 H new ATOM 0 HB2 PHE A 23 6.539 -8.334 -2.885 1.00 0.00 H new ATOM 0 HB3 PHE A 23 5.678 -9.847 -3.086 1.00 0.00 H new ATOM 0 HD1 PHE A 23 5.182 -6.226 -3.936 1.00 0.00 H new ATOM 0 HD2 PHE A 23 4.825 -10.282 -5.189 1.00 0.00 H new ATOM 0 HE1 PHE A 23 4.384 -5.474 -6.134 1.00 0.00 H new ATOM 0 HE2 PHE A 23 4.025 -9.532 -7.388 1.00 0.00 H new ATOM 0 HZ PHE A 23 3.801 -7.127 -7.862 1.00 0.00 H new ATOM 347 N ARG A 24 3.966 -9.352 0.220 1.00 0.00 N ATOM 348 CA ARG A 24 4.141 -10.158 1.422 1.00 0.00 C ATOM 349 C ARG A 24 3.005 -9.928 2.417 1.00 0.00 C ATOM 350 O ARG A 24 2.367 -10.876 2.875 1.00 0.00 O ATOM 351 CB ARG A 24 5.482 -9.835 2.084 1.00 0.00 C ATOM 352 CG ARG A 24 6.465 -10.992 2.066 1.00 0.00 C ATOM 353 CD ARG A 24 6.997 -11.292 3.457 1.00 0.00 C ATOM 354 NE ARG A 24 8.048 -10.358 3.852 1.00 0.00 N ATOM 355 CZ ARG A 24 9.337 -10.541 3.577 1.00 0.00 C ATOM 356 NH1 ARG A 24 9.729 -11.615 2.904 1.00 0.00 N ATOM 357 NH2 ARG A 24 10.233 -9.648 3.972 1.00 0.00 N ATOM 0 H ARG A 24 3.065 -8.879 0.155 1.00 0.00 H new ATOM 0 HA ARG A 24 4.126 -11.207 1.124 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.931 -8.980 1.578 1.00 0.00 H new ATOM 0 HB3 ARG A 24 5.305 -9.536 3.117 1.00 0.00 H new ATOM 0 HG2 ARG A 24 5.977 -11.879 1.663 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.295 -10.755 1.401 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.180 -11.244 4.176 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.387 -12.310 3.485 1.00 0.00 H new ATOM 0 HE ARG A 24 7.779 -9.519 4.367 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.042 -12.303 2.596 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.718 -11.753 2.695 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.935 -8.820 4.487 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.221 -9.789 3.761 1.00 0.00 H new ATOM 371 N ASP A 25 2.765 -8.664 2.753 1.00 0.00 N ATOM 372 CA ASP A 25 1.714 -8.310 3.703 1.00 0.00 C ATOM 373 C ASP A 25 0.328 -8.561 3.114 1.00 0.00 C ATOM 374 O ASP A 25 -0.618 -8.862 3.844 1.00 0.00 O ATOM 375 CB ASP A 25 1.844 -6.845 4.115 1.00 0.00 C ATOM 376 CG ASP A 25 2.696 -6.667 5.357 1.00 0.00 C ATOM 377 OD1 ASP A 25 2.322 -7.211 6.416 1.00 0.00 O ATOM 378 OD2 ASP A 25 3.739 -5.984 5.267 1.00 0.00 O ATOM 0 H ASP A 25 3.283 -7.868 2.382 1.00 0.00 H new ATOM 0 HA ASP A 25 1.832 -8.943 4.582 1.00 0.00 H new ATOM 0 HB2 ASP A 25 2.281 -6.277 3.294 1.00 0.00 H new ATOM 0 HB3 ASP A 25 0.852 -6.432 4.296 1.00 0.00 H new ATOM 383 N LYS A 26 0.212 -8.426 1.797 1.00 0.00 N ATOM 384 CA LYS A 26 -1.061 -8.631 1.110 1.00 0.00 C ATOM 385 C LYS A 26 -1.872 -7.338 1.068 1.00 0.00 C ATOM 386 O LYS A 26 -2.756 -7.174 0.225 1.00 0.00 O ATOM 387 CB LYS A 26 -1.873 -9.733 1.795 1.00 0.00 C ATOM 388 CG LYS A 26 -1.027 -10.893 2.293 1.00 0.00 C ATOM 389 CD LYS A 26 -1.552 -12.224 1.781 1.00 0.00 C ATOM 390 CE LYS A 26 -2.083 -13.089 2.913 1.00 0.00 C ATOM 391 NZ LYS A 26 -3.439 -12.655 3.353 1.00 0.00 N ATOM 0 H LYS A 26 0.986 -8.175 1.181 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.842 -8.938 0.087 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.416 -9.303 2.637 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -2.618 -10.112 1.095 1.00 0.00 H new ATOM 0 HG2 LYS A 26 0.005 -10.758 1.968 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -1.020 -10.898 3.383 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.345 -12.048 1.054 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -0.755 -12.754 1.260 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -2.122 -14.129 2.588 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -1.395 -13.044 3.758 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -3.766 -13.269 4.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -3.397 -11.671 3.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.101 -12.722 2.554 1.00 0.00 H new ATOM 405 N TYR A 27 -1.563 -6.420 1.980 1.00 0.00 N ATOM 406 CA TYR A 27 -2.258 -5.140 2.044 1.00 0.00 C ATOM 407 C TYR A 27 -1.349 -4.010 1.586 1.00 0.00 C ATOM 408 O TYR A 27 -0.282 -4.246 1.022 1.00 0.00 O ATOM 409 CB TYR A 27 -2.759 -4.868 3.466 1.00 0.00 C ATOM 410 CG TYR A 27 -1.679 -4.945 4.521 1.00 0.00 C ATOM 411 CD1 TYR A 27 -0.590 -4.083 4.491 1.00 0.00 C ATOM 412 CD2 TYR A 27 -1.751 -5.878 5.547 1.00 0.00 C ATOM 413 CE1 TYR A 27 0.398 -4.149 5.455 1.00 0.00 C ATOM 414 CE2 TYR A 27 -0.769 -5.949 6.515 1.00 0.00 C ATOM 415 CZ TYR A 27 0.304 -5.083 6.465 1.00 0.00 C ATOM 416 OH TYR A 27 1.283 -5.153 7.428 1.00 0.00 O ATOM 0 H TYR A 27 -0.835 -6.540 2.685 1.00 0.00 H new ATOM 0 HA TYR A 27 -3.117 -5.189 1.374 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.214 -3.878 3.497 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -3.542 -5.586 3.708 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.514 -3.350 3.702 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -2.588 -6.559 5.588 1.00 0.00 H new ATOM 0 HE1 TYR A 27 1.239 -3.473 5.417 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.840 -6.679 7.308 1.00 0.00 H new ATOM 0 HH TYR A 27 1.676 -6.051 7.431 1.00 0.00 H new ATOM 426 N CYS A 28 -1.785 -2.785 1.829 1.00 0.00 N ATOM 427 CA CYS A 28 -1.021 -1.611 1.435 1.00 0.00 C ATOM 428 C CYS A 28 -0.411 -0.920 2.650 1.00 0.00 C ATOM 429 O CYS A 28 -1.095 -0.669 3.643 1.00 0.00 O ATOM 430 CB CYS A 28 -1.922 -0.643 0.676 1.00 0.00 C ATOM 431 SG CYS A 28 -2.961 -1.446 -0.587 1.00 0.00 S ATOM 0 H CYS A 28 -2.666 -2.577 2.298 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.206 -1.931 0.786 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.565 -0.126 1.388 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.303 0.115 0.196 1.00 0.00 H new ATOM 436 N ALA A 29 0.879 -0.614 2.564 1.00 0.00 N ATOM 437 CA ALA A 29 1.580 0.048 3.655 1.00 0.00 C ATOM 438 C ALA A 29 2.307 1.293 3.161 1.00 0.00 C ATOM 439 O ALA A 29 2.811 1.323 2.038 1.00 0.00 O ATOM 440 CB ALA A 29 2.560 -0.910 4.312 1.00 0.00 C ATOM 0 H ALA A 29 1.459 -0.814 1.749 1.00 0.00 H new ATOM 0 HA ALA A 29 0.841 0.357 4.395 1.00 0.00 H new ATOM 0 HB1 ALA A 29 3.077 -0.401 5.126 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.019 -1.770 4.707 1.00 0.00 H new ATOM 0 HB3 ALA A 29 3.288 -1.248 3.575 1.00 0.00 H new ATOM 446 N TRP A 30 2.357 2.319 4.003 1.00 0.00 N ATOM 447 CA TRP A 30 3.024 3.564 3.644 1.00 0.00 C ATOM 448 C TRP A 30 4.302 3.283 2.865 1.00 0.00 C ATOM 449 O TRP A 30 4.950 2.255 3.063 1.00 0.00 O ATOM 450 CB TRP A 30 3.349 4.380 4.894 1.00 0.00 C ATOM 451 CG TRP A 30 2.141 4.740 5.700 1.00 0.00 C ATOM 452 CD1 TRP A 30 1.943 4.492 7.024 1.00 0.00 C ATOM 453 CD2 TRP A 30 0.964 5.414 5.235 1.00 0.00 C ATOM 454 NE1 TRP A 30 0.717 4.970 7.418 1.00 0.00 N ATOM 455 CE2 TRP A 30 0.095 5.539 6.336 1.00 0.00 C ATOM 456 CE3 TRP A 30 0.560 5.921 3.998 1.00 0.00 C ATOM 457 CZ2 TRP A 30 -1.151 6.151 6.235 1.00 0.00 C ATOM 458 CZ3 TRP A 30 -0.677 6.530 3.899 1.00 0.00 C ATOM 459 CH2 TRP A 30 -1.520 6.640 5.013 1.00 0.00 C ATOM 0 H TRP A 30 1.945 2.313 4.936 1.00 0.00 H new ATOM 0 HA TRP A 30 2.346 4.140 3.013 1.00 0.00 H new ATOM 0 HB2 TRP A 30 4.038 3.813 5.520 1.00 0.00 H new ATOM 0 HB3 TRP A 30 3.865 5.294 4.598 1.00 0.00 H new ATOM 0 HD1 TRP A 30 2.648 3.992 7.671 1.00 0.00 H new ATOM 0 HE1 TRP A 30 0.332 4.911 8.361 1.00 0.00 H new ATOM 0 HE3 TRP A 30 1.203 5.839 3.134 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -1.803 6.236 7.092 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -0.999 6.927 2.948 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -2.481 7.121 4.904 1.00 0.00 H new ATOM 470 N ASP A 31 4.658 4.203 1.981 1.00 0.00 N ATOM 471 CA ASP A 31 5.861 4.056 1.171 1.00 0.00 C ATOM 472 C ASP A 31 5.880 5.073 0.036 1.00 0.00 C ATOM 473 O ASP A 31 6.047 4.713 -1.129 1.00 0.00 O ATOM 474 CB ASP A 31 5.945 2.639 0.606 1.00 0.00 C ATOM 475 CG ASP A 31 7.114 1.857 1.170 1.00 0.00 C ATOM 476 OD1 ASP A 31 7.574 2.194 2.282 1.00 0.00 O ATOM 477 OD2 ASP A 31 7.571 0.907 0.501 1.00 0.00 O ATOM 0 H ASP A 31 4.132 5.059 1.805 1.00 0.00 H new ATOM 0 HA ASP A 31 6.726 4.238 1.809 1.00 0.00 H new ATOM 0 HB2 ASP A 31 5.018 2.109 0.825 1.00 0.00 H new ATOM 0 HB3 ASP A 31 6.035 2.689 -0.479 1.00 0.00 H new ATOM 482 N PHE A 32 5.712 6.343 0.386 1.00 0.00 N ATOM 483 CA PHE A 32 5.713 7.412 -0.604 1.00 0.00 C ATOM 484 C PHE A 32 5.273 8.733 0.019 1.00 0.00 C ATOM 485 O PHE A 32 4.138 8.871 0.476 1.00 0.00 O ATOM 486 CB PHE A 32 4.794 7.055 -1.773 1.00 0.00 C ATOM 487 CG PHE A 32 5.455 7.179 -3.115 1.00 0.00 C ATOM 488 CD1 PHE A 32 5.576 8.414 -3.733 1.00 0.00 C ATOM 489 CD2 PHE A 32 5.952 6.058 -3.761 1.00 0.00 C ATOM 490 CE1 PHE A 32 6.182 8.529 -4.969 1.00 0.00 C ATOM 491 CE2 PHE A 32 6.560 6.167 -4.997 1.00 0.00 C ATOM 492 CZ PHE A 32 6.675 7.404 -5.602 1.00 0.00 C ATOM 0 H PHE A 32 5.574 6.657 1.347 1.00 0.00 H new ATOM 0 HA PHE A 32 6.732 7.528 -0.974 1.00 0.00 H new ATOM 0 HB2 PHE A 32 4.438 6.033 -1.646 1.00 0.00 H new ATOM 0 HB3 PHE A 32 3.918 7.703 -1.747 1.00 0.00 H new ATOM 0 HD1 PHE A 32 5.192 9.296 -3.243 1.00 0.00 H new ATOM 0 HD2 PHE A 32 5.863 5.089 -3.293 1.00 0.00 H new ATOM 0 HE1 PHE A 32 6.270 9.497 -5.440 1.00 0.00 H new ATOM 0 HE2 PHE A 32 6.945 5.286 -5.490 1.00 0.00 H new ATOM 0 HZ PHE A 32 7.150 7.491 -6.568 1.00 0.00 H new ATOM 502 N THR A 33 6.181 9.704 0.034 1.00 0.00 N ATOM 503 CA THR A 33 5.890 11.016 0.599 1.00 0.00 C ATOM 504 C THR A 33 5.791 12.071 -0.499 1.00 0.00 C ATOM 505 O THR A 33 5.964 11.770 -1.680 1.00 0.00 O ATOM 506 CB THR A 33 6.972 11.409 1.604 1.00 0.00 C ATOM 507 OG1 THR A 33 8.147 11.831 0.936 1.00 0.00 O ATOM 508 CG2 THR A 33 7.355 10.283 2.541 1.00 0.00 C ATOM 0 H THR A 33 7.125 9.606 -0.339 1.00 0.00 H new ATOM 0 HA THR A 33 4.929 10.961 1.111 1.00 0.00 H new ATOM 0 HB THR A 33 6.540 12.219 2.192 1.00 0.00 H new ATOM 0 HG1 THR A 33 8.827 12.080 1.596 1.00 0.00 H new ATOM 0 HG21 THR A 33 8.127 10.628 3.228 1.00 0.00 H new ATOM 0 HG22 THR A 33 6.479 9.968 3.108 1.00 0.00 H new ATOM 0 HG23 THR A 33 7.735 9.441 1.962 1.00 0.00 H new ATOM 516 N PHE A 34 5.512 13.307 -0.101 1.00 0.00 N ATOM 517 CA PHE A 34 5.391 14.405 -1.052 1.00 0.00 C ATOM 518 C PHE A 34 4.212 14.184 -1.993 1.00 0.00 C ATOM 519 O PHE A 34 3.197 14.876 -1.906 1.00 0.00 O ATOM 520 CB PHE A 34 6.682 14.551 -1.860 1.00 0.00 C ATOM 521 CG PHE A 34 6.639 15.671 -2.860 1.00 0.00 C ATOM 522 CD1 PHE A 34 6.099 16.899 -2.518 1.00 0.00 C ATOM 523 CD2 PHE A 34 7.136 15.494 -4.141 1.00 0.00 C ATOM 524 CE1 PHE A 34 6.056 17.933 -3.434 1.00 0.00 C ATOM 525 CE2 PHE A 34 7.096 16.524 -5.061 1.00 0.00 C ATOM 526 CZ PHE A 34 6.555 17.745 -4.707 1.00 0.00 C ATOM 0 H PHE A 34 5.366 13.573 0.873 1.00 0.00 H new ATOM 0 HA PHE A 34 5.216 15.322 -0.489 1.00 0.00 H new ATOM 0 HB2 PHE A 34 7.513 14.718 -1.175 1.00 0.00 H new ATOM 0 HB3 PHE A 34 6.882 13.615 -2.382 1.00 0.00 H new ATOM 0 HD1 PHE A 34 5.707 17.051 -1.523 1.00 0.00 H new ATOM 0 HD2 PHE A 34 7.559 14.541 -4.423 1.00 0.00 H new ATOM 0 HE1 PHE A 34 5.633 18.886 -3.154 1.00 0.00 H new ATOM 0 HE2 PHE A 34 7.487 16.375 -6.056 1.00 0.00 H new ATOM 0 HZ PHE A 34 6.523 18.551 -5.425 1.00 0.00 H new ATOM 536 N SER A 35 4.354 13.216 -2.891 1.00 0.00 N ATOM 537 CA SER A 35 3.300 12.902 -3.850 1.00 0.00 C ATOM 538 C SER A 35 2.982 14.111 -4.723 1.00 0.00 C ATOM 539 O SER A 35 2.162 14.950 -4.295 1.00 0.00 O ATOM 540 CB SER A 35 2.039 12.438 -3.121 1.00 0.00 C ATOM 541 OG SER A 35 1.365 13.530 -2.518 1.00 0.00 O ATOM 542 OXT SER A 35 3.557 14.210 -5.827 1.00 0.00 O ATOM 0 H SER A 35 5.188 12.635 -2.976 1.00 0.00 H new ATOM 0 HA SER A 35 3.656 12.096 -4.492 1.00 0.00 H new ATOM 0 HB2 SER A 35 1.372 11.939 -3.824 1.00 0.00 H new ATOM 0 HB3 SER A 35 2.305 11.706 -2.359 1.00 0.00 H new ATOM 0 HG SER A 35 1.877 14.352 -2.666 1.00 0.00 H new TER 548 SER A 35