USER MOD reduce.3.24.130724 H: found=0, std=0, add=259, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 259 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 26 HIS HE2 : A 26 HIS NE2 : A 34 ZNZN :(H bumps) USER MOD NoAdj-H: A 30 HIS HE2 : A 30 HIS NE2 : A 34 ZNZN :(H bumps) USER MOD Set 1.1: A 9 GLN : amide:sc= 0.423 X(o=1.1,f=0.72) USER MOD Set 1.2: A 16 SER OG : rot 170:sc= 0.723 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.0633 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot -101:sc= 0.0921 USER MOD Single : A 22 HIS :FLIP no HE2:sc= 0.753 F(o=-2.4!,f=0.75) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 MET CE :methyl -151:sc= 0 (180deg=-0.0797) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.464 -16.502 0.368 1.00 0.00 N ATOM 2 CA GLY A 1 8.126 -15.445 -0.611 1.00 0.00 C ATOM 3 C GLY A 1 7.472 -14.251 0.048 1.00 0.00 C ATOM 4 O GLY A 1 6.297 -13.964 -0.189 1.00 0.00 O ATOM 0 H1 GLY A 1 8.910 -17.302 -0.125 1.00 0.00 H new ATOM 0 H2 GLY A 1 9.123 -16.121 1.077 1.00 0.00 H new ATOM 0 H3 GLY A 1 7.597 -16.827 0.841 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.032 -15.124 -1.125 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.457 -15.853 -1.368 1.00 0.00 H new ATOM 10 N SER A 2 8.220 -13.572 0.901 1.00 0.00 N ATOM 11 CA SER A 2 7.708 -12.409 1.607 1.00 0.00 C ATOM 12 C SER A 2 7.781 -11.163 0.728 1.00 0.00 C ATOM 13 O SER A 2 8.827 -10.516 0.629 1.00 0.00 O ATOM 14 CB SER A 2 8.495 -12.204 2.899 1.00 0.00 C ATOM 15 OG SER A 2 8.759 -13.448 3.527 1.00 0.00 O ATOM 0 H SER A 2 9.188 -13.807 1.122 1.00 0.00 H new ATOM 0 HA SER A 2 6.660 -12.581 1.853 1.00 0.00 H new ATOM 0 HB2 SER A 2 9.434 -11.694 2.682 1.00 0.00 H new ATOM 0 HB3 SER A 2 7.932 -11.561 3.576 1.00 0.00 H new ATOM 0 HG SER A 2 9.266 -13.297 4.352 1.00 0.00 H new ATOM 21 N THR A 3 6.678 -10.856 0.067 1.00 0.00 N ATOM 22 CA THR A 3 6.618 -9.719 -0.833 1.00 0.00 C ATOM 23 C THR A 3 6.433 -8.417 -0.059 1.00 0.00 C ATOM 24 O THR A 3 5.607 -8.337 0.850 1.00 0.00 O ATOM 25 CB THR A 3 5.465 -9.886 -1.839 1.00 0.00 C ATOM 26 OG1 THR A 3 4.987 -11.242 -1.809 1.00 0.00 O ATOM 27 CG2 THR A 3 5.916 -9.537 -3.250 1.00 0.00 C ATOM 0 H THR A 3 5.807 -11.382 0.138 1.00 0.00 H new ATOM 0 HA THR A 3 7.564 -9.675 -1.373 1.00 0.00 H new ATOM 0 HB THR A 3 4.663 -9.205 -1.555 1.00 0.00 H new ATOM 0 HG1 THR A 3 4.252 -11.344 -2.449 1.00 0.00 H new ATOM 0 HG21 THR A 3 5.082 -9.664 -3.940 1.00 0.00 H new ATOM 0 HG22 THR A 3 6.256 -8.502 -3.278 1.00 0.00 H new ATOM 0 HG23 THR A 3 6.734 -10.195 -3.544 1.00 0.00 H new ATOM 35 N GLY A 4 7.181 -7.395 -0.444 1.00 0.00 N ATOM 36 CA GLY A 4 7.048 -6.099 0.188 1.00 0.00 C ATOM 37 C GLY A 4 6.114 -5.207 -0.593 1.00 0.00 C ATOM 38 O GLY A 4 5.174 -4.630 -0.044 1.00 0.00 O ATOM 0 H GLY A 4 7.880 -7.440 -1.185 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.673 -6.223 1.204 1.00 0.00 H new ATOM 0 HA3 GLY A 4 8.027 -5.626 0.265 1.00 0.00 H new ATOM 42 N ILE A 5 6.303 -5.198 -1.901 1.00 0.00 N ATOM 43 CA ILE A 5 5.412 -4.491 -2.800 1.00 0.00 C ATOM 44 C ILE A 5 4.320 -5.436 -3.277 1.00 0.00 C ATOM 45 O ILE A 5 4.598 -6.566 -3.676 1.00 0.00 O ATOM 46 CB ILE A 5 6.166 -3.920 -4.022 1.00 0.00 C ATOM 47 CG1 ILE A 5 7.401 -3.128 -3.572 1.00 0.00 C ATOM 48 CG2 ILE A 5 5.242 -3.043 -4.861 1.00 0.00 C ATOM 49 CD1 ILE A 5 7.077 -1.913 -2.730 1.00 0.00 C ATOM 0 H ILE A 5 7.074 -5.678 -2.366 1.00 0.00 H new ATOM 0 HA ILE A 5 4.977 -3.655 -2.252 1.00 0.00 H new ATOM 0 HB ILE A 5 6.500 -4.754 -4.639 1.00 0.00 H new ATOM 0 HG12 ILE A 5 8.056 -3.788 -3.003 1.00 0.00 H new ATOM 0 HG13 ILE A 5 7.957 -2.809 -4.454 1.00 0.00 H new ATOM 0 HG21 ILE A 5 5.791 -2.650 -5.717 1.00 0.00 H new ATOM 0 HG22 ILE A 5 4.398 -3.636 -5.213 1.00 0.00 H new ATOM 0 HG23 ILE A 5 4.876 -2.215 -4.254 1.00 0.00 H new ATOM 0 HD11 ILE A 5 8.001 -1.406 -2.451 1.00 0.00 H new ATOM 0 HD12 ILE A 5 6.448 -1.231 -3.302 1.00 0.00 H new ATOM 0 HD13 ILE A 5 6.548 -2.225 -1.829 1.00 0.00 H new ATOM 61 N LYS A 6 3.080 -4.992 -3.192 1.00 0.00 N ATOM 62 CA LYS A 6 1.951 -5.806 -3.604 1.00 0.00 C ATOM 63 C LYS A 6 1.218 -5.131 -4.751 1.00 0.00 C ATOM 64 O LYS A 6 1.426 -3.943 -5.011 1.00 0.00 O ATOM 65 CB LYS A 6 1.022 -6.047 -2.416 1.00 0.00 C ATOM 66 CG LYS A 6 1.452 -7.223 -1.548 1.00 0.00 C ATOM 67 CD LYS A 6 1.247 -6.940 -0.066 1.00 0.00 C ATOM 68 CE LYS A 6 2.382 -7.500 0.779 1.00 0.00 C ATOM 69 NZ LYS A 6 2.014 -7.579 2.220 1.00 0.00 N ATOM 0 H LYS A 6 2.828 -4.068 -2.840 1.00 0.00 H new ATOM 0 HA LYS A 6 2.309 -6.774 -3.955 1.00 0.00 H new ATOM 0 HB2 LYS A 6 0.984 -5.146 -1.804 1.00 0.00 H new ATOM 0 HB3 LYS A 6 0.011 -6.225 -2.783 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.884 -8.109 -1.830 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.503 -7.446 -1.733 1.00 0.00 H new ATOM 0 HD2 LYS A 6 1.173 -5.864 0.092 1.00 0.00 H new ATOM 0 HD3 LYS A 6 0.302 -7.375 0.260 1.00 0.00 H new ATOM 0 HE2 LYS A 6 2.648 -8.493 0.417 1.00 0.00 H new ATOM 0 HE3 LYS A 6 3.265 -6.871 0.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 2.813 -7.965 2.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 1.784 -6.628 2.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 1.187 -8.199 2.334 1.00 0.00 H new ATOM 83 N PRO A 7 0.427 -5.904 -5.513 1.00 0.00 N ATOM 84 CA PRO A 7 -0.277 -5.409 -6.705 1.00 0.00 C ATOM 85 C PRO A 7 -1.190 -4.228 -6.388 1.00 0.00 C ATOM 86 O PRO A 7 -1.570 -3.459 -7.272 1.00 0.00 O ATOM 87 CB PRO A 7 -1.101 -6.615 -7.181 1.00 0.00 C ATOM 88 CG PRO A 7 -1.050 -7.604 -6.064 1.00 0.00 C ATOM 89 CD PRO A 7 0.224 -7.343 -5.324 1.00 0.00 C ATOM 0 HA PRO A 7 0.420 -5.040 -7.458 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -2.128 -6.325 -7.401 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -0.686 -7.036 -8.097 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -1.911 -7.491 -5.406 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -1.074 -8.624 -6.447 1.00 0.00 H new ATOM 0 HD2 PRO A 7 0.138 -7.603 -4.269 1.00 0.00 H new ATOM 0 HD3 PRO A 7 1.052 -7.924 -5.729 1.00 0.00 H new ATOM 97 N PHE A 8 -1.494 -4.065 -5.111 1.00 0.00 N ATOM 98 CA PHE A 8 -2.298 -2.957 -4.644 1.00 0.00 C ATOM 99 C PHE A 8 -1.537 -2.204 -3.564 1.00 0.00 C ATOM 100 O PHE A 8 -1.183 -2.776 -2.534 1.00 0.00 O ATOM 101 CB PHE A 8 -3.634 -3.469 -4.112 1.00 0.00 C ATOM 102 CG PHE A 8 -4.299 -4.444 -5.036 1.00 0.00 C ATOM 103 CD1 PHE A 8 -5.113 -3.995 -6.059 1.00 0.00 C ATOM 104 CD2 PHE A 8 -4.097 -5.807 -4.891 1.00 0.00 C ATOM 105 CE1 PHE A 8 -5.722 -4.886 -6.919 1.00 0.00 C ATOM 106 CE2 PHE A 8 -4.703 -6.704 -5.746 1.00 0.00 C ATOM 107 CZ PHE A 8 -5.515 -6.243 -6.764 1.00 0.00 C ATOM 0 H PHE A 8 -1.189 -4.699 -4.372 1.00 0.00 H new ATOM 0 HA PHE A 8 -2.501 -2.276 -5.470 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -3.475 -3.945 -3.144 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -4.300 -2.623 -3.945 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -5.274 -2.935 -6.187 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -3.458 -6.171 -4.100 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -6.359 -4.523 -7.712 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -4.543 -7.765 -5.620 1.00 0.00 H new ATOM 0 HZ PHE A 8 -5.987 -6.943 -7.438 1.00 0.00 H new ATOM 117 N GLN A 9 -1.119 -0.992 -3.885 1.00 0.00 N ATOM 118 CA GLN A 9 -0.245 -0.241 -3.010 1.00 0.00 C ATOM 119 C GLN A 9 -0.780 1.169 -2.778 1.00 0.00 C ATOM 120 O GLN A 9 -1.180 1.859 -3.719 1.00 0.00 O ATOM 121 CB GLN A 9 1.158 -0.207 -3.612 1.00 0.00 C ATOM 122 CG GLN A 9 1.982 0.981 -3.177 1.00 0.00 C ATOM 123 CD GLN A 9 3.147 0.591 -2.296 1.00 0.00 C ATOM 124 OE1 GLN A 9 4.303 0.655 -2.709 1.00 0.00 O ATOM 125 NE2 GLN A 9 2.850 0.172 -1.080 1.00 0.00 N ATOM 0 H GLN A 9 -1.373 -0.509 -4.747 1.00 0.00 H new ATOM 0 HA GLN A 9 -0.204 -0.732 -2.038 1.00 0.00 H new ATOM 0 HB2 GLN A 9 1.683 -1.121 -3.336 1.00 0.00 H new ATOM 0 HB3 GLN A 9 1.076 -0.202 -4.699 1.00 0.00 H new ATOM 0 HG2 GLN A 9 2.357 1.501 -4.059 1.00 0.00 H new ATOM 0 HG3 GLN A 9 1.344 1.683 -2.640 1.00 0.00 H new ATOM 0 HE21 GLN A 9 1.877 0.134 -0.777 1.00 0.00 H new ATOM 0 HE22 GLN A 9 3.594 -0.114 -0.443 1.00 0.00 H new ATOM 134 N CYS A 10 -0.750 1.596 -1.523 1.00 0.00 N ATOM 135 CA CYS A 10 -1.185 2.935 -1.155 1.00 0.00 C ATOM 136 C CYS A 10 -0.098 3.948 -1.495 1.00 0.00 C ATOM 137 O CYS A 10 1.051 3.798 -1.082 1.00 0.00 O ATOM 138 CB CYS A 10 -1.518 3.030 0.346 1.00 0.00 C ATOM 139 SG CYS A 10 -1.491 4.748 0.975 1.00 0.00 S ATOM 0 H CYS A 10 -0.427 1.030 -0.739 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.090 3.155 -1.722 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.504 2.600 0.522 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.803 2.431 0.910 1.00 0.00 H new ATOM 144 N PRO A 11 -0.452 5.010 -2.224 1.00 0.00 N ATOM 145 CA PRO A 11 0.486 6.066 -2.578 1.00 0.00 C ATOM 146 C PRO A 11 0.630 7.116 -1.476 1.00 0.00 C ATOM 147 O PRO A 11 1.321 8.120 -1.649 1.00 0.00 O ATOM 148 CB PRO A 11 -0.156 6.676 -3.818 1.00 0.00 C ATOM 149 CG PRO A 11 -1.624 6.509 -3.604 1.00 0.00 C ATOM 150 CD PRO A 11 -1.800 5.267 -2.764 1.00 0.00 C ATOM 0 HA PRO A 11 1.497 5.689 -2.734 1.00 0.00 H new ATOM 0 HB2 PRO A 11 0.112 7.727 -3.926 1.00 0.00 H new ATOM 0 HB3 PRO A 11 0.173 6.168 -4.725 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -2.043 7.380 -3.100 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -2.145 6.410 -4.556 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -2.527 5.424 -1.967 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -2.158 4.428 -3.361 1.00 0.00 H new ATOM 158 N ASP A 12 -0.061 6.911 -0.362 1.00 0.00 N ATOM 159 CA ASP A 12 -0.032 7.878 0.734 1.00 0.00 C ATOM 160 C ASP A 12 0.855 7.400 1.880 1.00 0.00 C ATOM 161 O ASP A 12 1.623 8.178 2.442 1.00 0.00 O ATOM 162 CB ASP A 12 -1.446 8.154 1.248 1.00 0.00 C ATOM 163 CG ASP A 12 -1.538 9.440 2.049 1.00 0.00 C ATOM 164 OD1 ASP A 12 -0.857 10.426 1.687 1.00 0.00 O ATOM 165 OD2 ASP A 12 -2.294 9.473 3.040 1.00 0.00 O ATOM 0 H ASP A 12 -0.645 6.092 -0.192 1.00 0.00 H new ATOM 0 HA ASP A 12 0.391 8.803 0.341 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -2.131 8.208 0.402 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -1.771 7.320 1.869 1.00 0.00 H new ATOM 170 N CYS A 13 0.739 6.124 2.237 1.00 0.00 N ATOM 171 CA CYS A 13 1.519 5.567 3.338 1.00 0.00 C ATOM 172 C CYS A 13 2.515 4.528 2.853 1.00 0.00 C ATOM 173 O CYS A 13 3.281 3.985 3.653 1.00 0.00 O ATOM 174 CB CYS A 13 0.602 4.919 4.371 1.00 0.00 C ATOM 175 SG CYS A 13 -0.982 5.768 4.606 1.00 0.00 S ATOM 0 H CYS A 13 0.115 5.458 1.782 1.00 0.00 H new ATOM 0 HA CYS A 13 2.065 6.395 3.790 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.407 3.890 4.070 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.124 4.879 5.327 1.00 0.00 H new ATOM 180 N ASP A 14 2.395 4.155 1.581 1.00 0.00 N ATOM 181 CA ASP A 14 3.203 3.085 1.002 1.00 0.00 C ATOM 182 C ASP A 14 2.778 1.743 1.582 1.00 0.00 C ATOM 183 O ASP A 14 3.582 0.822 1.719 1.00 0.00 O ATOM 184 CB ASP A 14 4.696 3.328 1.241 1.00 0.00 C ATOM 185 CG ASP A 14 5.557 2.875 0.084 1.00 0.00 C ATOM 186 OD1 ASP A 14 5.376 3.393 -1.038 1.00 0.00 O ATOM 187 OD2 ASP A 14 6.443 2.021 0.302 1.00 0.00 O ATOM 0 H ASP A 14 1.740 4.583 0.927 1.00 0.00 H new ATOM 0 HA ASP A 14 3.038 3.074 -0.075 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.863 4.391 1.417 1.00 0.00 H new ATOM 0 HB3 ASP A 14 5.005 2.803 2.145 1.00 0.00 H new ATOM 192 N TRP A 15 1.488 1.629 1.877 1.00 0.00 N ATOM 193 CA TRP A 15 0.920 0.387 2.375 1.00 0.00 C ATOM 194 C TRP A 15 0.686 -0.570 1.217 1.00 0.00 C ATOM 195 O TRP A 15 0.305 -0.148 0.129 1.00 0.00 O ATOM 196 CB TRP A 15 -0.400 0.658 3.093 1.00 0.00 C ATOM 197 CG TRP A 15 -0.267 0.716 4.579 1.00 0.00 C ATOM 198 CD1 TRP A 15 -0.256 1.835 5.355 1.00 0.00 C ATOM 199 CD2 TRP A 15 -0.132 -0.394 5.472 1.00 0.00 C ATOM 200 NE1 TRP A 15 -0.103 1.492 6.675 1.00 0.00 N ATOM 201 CE2 TRP A 15 -0.027 0.128 6.773 1.00 0.00 C ATOM 202 CE3 TRP A 15 -0.082 -1.778 5.295 1.00 0.00 C ATOM 203 CZ2 TRP A 15 0.121 -0.685 7.892 1.00 0.00 C ATOM 204 CZ3 TRP A 15 0.064 -2.586 6.405 1.00 0.00 C ATOM 205 CH2 TRP A 15 0.165 -2.037 7.690 1.00 0.00 C ATOM 0 H TRP A 15 0.814 2.388 1.778 1.00 0.00 H new ATOM 0 HA TRP A 15 1.619 -0.061 3.081 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -0.812 1.602 2.736 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -1.115 -0.122 2.830 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -0.353 2.845 4.986 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -0.054 2.146 7.456 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -0.156 -2.209 4.307 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 0.198 -0.264 8.884 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 0.101 -3.658 6.281 1.00 0.00 H new ATOM 0 HH2 TRP A 15 0.280 -2.695 8.539 1.00 0.00 H new ATOM 216 N SER A 16 0.988 -1.834 1.415 1.00 0.00 N ATOM 217 CA SER A 16 0.861 -2.808 0.346 1.00 0.00 C ATOM 218 C SER A 16 -0.143 -3.891 0.710 1.00 0.00 C ATOM 219 O SER A 16 -0.121 -4.433 1.818 1.00 0.00 O ATOM 220 CB SER A 16 2.223 -3.426 0.034 1.00 0.00 C ATOM 221 OG SER A 16 3.284 -2.573 0.439 1.00 0.00 O ATOM 0 H SER A 16 1.322 -2.213 2.301 1.00 0.00 H new ATOM 0 HA SER A 16 0.494 -2.295 -0.543 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.313 -4.387 0.541 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.299 -3.621 -1.036 1.00 0.00 H new ATOM 0 HG SER A 16 4.135 -3.055 0.373 1.00 0.00 H new ATOM 227 N PHE A 17 -1.050 -4.168 -0.217 1.00 0.00 N ATOM 228 CA PHE A 17 -2.100 -5.150 -0.005 1.00 0.00 C ATOM 229 C PHE A 17 -2.188 -6.099 -1.193 1.00 0.00 C ATOM 230 O PHE A 17 -2.085 -5.679 -2.344 1.00 0.00 O ATOM 231 CB PHE A 17 -3.452 -4.454 0.202 1.00 0.00 C ATOM 232 CG PHE A 17 -3.442 -3.432 1.298 1.00 0.00 C ATOM 233 CD1 PHE A 17 -3.077 -2.120 1.039 1.00 0.00 C ATOM 234 CD2 PHE A 17 -3.792 -3.783 2.588 1.00 0.00 C ATOM 235 CE1 PHE A 17 -3.061 -1.180 2.047 1.00 0.00 C ATOM 236 CE2 PHE A 17 -3.780 -2.849 3.602 1.00 0.00 C ATOM 237 CZ PHE A 17 -3.411 -1.545 3.333 1.00 0.00 C ATOM 0 H PHE A 17 -1.077 -3.719 -1.133 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.855 -5.723 0.890 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -3.749 -3.972 -0.729 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -4.208 -5.207 0.426 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.802 -1.831 0.035 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -4.078 -4.802 2.804 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -2.776 -0.161 1.832 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -4.059 -3.136 4.605 1.00 0.00 H new ATOM 0 HZ PHE A 17 -3.396 -0.812 4.126 1.00 0.00 H new ATOM 247 N SER A 18 -2.374 -7.377 -0.908 1.00 0.00 N ATOM 248 CA SER A 18 -2.504 -8.381 -1.952 1.00 0.00 C ATOM 249 C SER A 18 -3.939 -8.416 -2.482 1.00 0.00 C ATOM 250 O SER A 18 -4.223 -9.033 -3.509 1.00 0.00 O ATOM 251 CB SER A 18 -2.100 -9.753 -1.410 1.00 0.00 C ATOM 252 OG SER A 18 -0.959 -9.656 -0.568 1.00 0.00 O ATOM 0 H SER A 18 -2.439 -7.745 0.041 1.00 0.00 H new ATOM 0 HA SER A 18 -1.840 -8.120 -2.776 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.931 -10.186 -0.853 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.887 -10.427 -2.240 1.00 0.00 H new ATOM 0 HG SER A 18 -0.723 -10.546 -0.234 1.00 0.00 H new ATOM 258 N ARG A 19 -4.837 -7.748 -1.768 1.00 0.00 N ATOM 259 CA ARG A 19 -6.236 -7.669 -2.158 1.00 0.00 C ATOM 260 C ARG A 19 -6.642 -6.240 -2.378 1.00 0.00 C ATOM 261 O ARG A 19 -6.357 -5.348 -1.578 1.00 0.00 O ATOM 262 CB ARG A 19 -7.134 -8.303 -1.098 1.00 0.00 C ATOM 263 CG ARG A 19 -7.660 -9.678 -1.476 1.00 0.00 C ATOM 264 CD ARG A 19 -8.396 -10.329 -0.317 1.00 0.00 C ATOM 265 NE ARG A 19 -9.698 -9.705 -0.068 1.00 0.00 N ATOM 266 CZ ARG A 19 -10.872 -10.300 -0.283 1.00 0.00 C ATOM 267 NH1 ARG A 19 -10.923 -11.544 -0.745 1.00 0.00 N ATOM 268 NH2 ARG A 19 -11.992 -9.641 -0.025 1.00 0.00 N ATOM 0 H ARG A 19 -4.616 -7.249 -0.907 1.00 0.00 H new ATOM 0 HA ARG A 19 -6.354 -8.220 -3.091 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -6.577 -8.382 -0.165 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -7.979 -7.641 -0.909 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -8.330 -9.590 -2.331 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -6.831 -10.314 -1.785 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -8.537 -11.389 -0.528 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -7.785 -10.262 0.583 1.00 0.00 H new ATOM 0 HE ARG A 19 -9.707 -8.751 0.294 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -10.060 -12.052 -0.938 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -11.825 -11.991 -0.907 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -11.951 -8.687 0.335 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -12.895 -10.087 -0.186 1.00 0.00 H new ATOM 282 N SER A 20 -7.314 -6.054 -3.483 1.00 0.00 N ATOM 283 CA SER A 20 -7.798 -4.774 -3.897 1.00 0.00 C ATOM 284 C SER A 20 -8.805 -4.225 -2.892 1.00 0.00 C ATOM 285 O SER A 20 -8.793 -3.035 -2.567 1.00 0.00 O ATOM 286 CB SER A 20 -8.416 -4.968 -5.266 1.00 0.00 C ATOM 287 OG SER A 20 -9.128 -6.191 -5.334 1.00 0.00 O ATOM 0 H SER A 20 -7.542 -6.808 -4.131 1.00 0.00 H new ATOM 0 HA SER A 20 -6.992 -4.042 -3.946 1.00 0.00 H new ATOM 0 HB2 SER A 20 -9.089 -4.139 -5.486 1.00 0.00 H new ATOM 0 HB3 SER A 20 -7.635 -4.955 -6.026 1.00 0.00 H new ATOM 0 HG SER A 20 -8.584 -6.861 -5.798 1.00 0.00 H new ATOM 293 N ASP A 21 -9.605 -5.124 -2.333 1.00 0.00 N ATOM 294 CA ASP A 21 -10.571 -4.781 -1.304 1.00 0.00 C ATOM 295 C ASP A 21 -9.865 -4.303 -0.041 1.00 0.00 C ATOM 296 O ASP A 21 -10.302 -3.352 0.598 1.00 0.00 O ATOM 297 CB ASP A 21 -11.451 -6.002 -1.011 1.00 0.00 C ATOM 298 CG ASP A 21 -11.507 -6.383 0.455 1.00 0.00 C ATOM 299 OD1 ASP A 21 -12.295 -5.781 1.209 1.00 0.00 O ATOM 300 OD2 ASP A 21 -10.778 -7.312 0.849 1.00 0.00 O ATOM 0 H ASP A 21 -9.600 -6.113 -2.583 1.00 0.00 H new ATOM 0 HA ASP A 21 -11.201 -3.965 -1.658 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -12.463 -5.801 -1.363 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -11.078 -6.852 -1.583 1.00 0.00 H new ATOM 305 N HIS A 22 -8.734 -4.922 0.277 1.00 0.00 N ATOM 306 CA HIS A 22 -7.961 -4.534 1.451 1.00 0.00 C ATOM 307 C HIS A 22 -7.349 -3.155 1.255 1.00 0.00 C ATOM 308 O HIS A 22 -7.378 -2.320 2.158 1.00 0.00 O ATOM 309 CB HIS A 22 -6.862 -5.552 1.743 1.00 0.00 C ATOM 310 CG HIS A 22 -7.319 -6.686 2.609 1.00 0.00 C ATOM 311 ND1 HIS A 22 -8.506 -7.328 2.661 1.00 0.00 N flip ATOM 312 CD2 HIS A 22 -6.516 -7.293 3.553 1.00 0.00 C flip ATOM 313 CE1 HIS A 22 -8.405 -8.298 3.623 1.00 0.00 C flip ATOM 314 NE2 HIS A 22 -7.195 -8.258 4.147 1.00 0.00 N flip ATOM 0 H HIS A 22 -8.333 -5.692 -0.259 1.00 0.00 H new ATOM 0 HA HIS A 22 -8.640 -4.503 2.303 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -6.487 -5.952 0.801 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -6.028 -5.046 2.229 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -9.327 -7.128 2.089 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -5.494 -7.022 3.772 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -9.189 -8.984 3.907 1.00 0.00 H new ATOM 323 N LEU A 23 -6.855 -2.903 0.049 1.00 0.00 N ATOM 324 CA LEU A 23 -6.302 -1.602 -0.286 1.00 0.00 C ATOM 325 C LEU A 23 -7.389 -0.542 -0.232 1.00 0.00 C ATOM 326 O LEU A 23 -7.198 0.526 0.346 1.00 0.00 O ATOM 327 CB LEU A 23 -5.665 -1.615 -1.677 1.00 0.00 C ATOM 328 CG LEU A 23 -5.161 -0.251 -2.156 1.00 0.00 C ATOM 329 CD1 LEU A 23 -3.910 0.142 -1.393 1.00 0.00 C ATOM 330 CD2 LEU A 23 -4.903 -0.260 -3.655 1.00 0.00 C ATOM 0 H LEU A 23 -6.827 -3.583 -0.711 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.529 -1.367 0.445 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -4.831 -2.316 -1.674 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -6.395 -1.991 -2.394 1.00 0.00 H new ATOM 0 HG LEU A 23 -5.935 0.491 -1.959 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -3.561 1.114 -1.742 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -4.136 0.199 -0.328 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.133 -0.604 -1.559 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.546 0.721 -3.969 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -4.150 -1.012 -3.890 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -5.828 -0.495 -4.182 1.00 0.00 H new ATOM 342 N ALA A 24 -8.544 -0.862 -0.797 1.00 0.00 N ATOM 343 CA ALA A 24 -9.671 0.054 -0.798 1.00 0.00 C ATOM 344 C ALA A 24 -10.175 0.289 0.619 1.00 0.00 C ATOM 345 O ALA A 24 -10.592 1.395 0.965 1.00 0.00 O ATOM 346 CB ALA A 24 -10.785 -0.485 -1.683 1.00 0.00 C ATOM 0 H ALA A 24 -8.724 -1.752 -1.261 1.00 0.00 H new ATOM 0 HA ALA A 24 -9.340 1.011 -1.201 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -11.624 0.210 -1.676 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -10.417 -0.599 -2.703 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -11.113 -1.454 -1.306 1.00 0.00 H new ATOM 352 N LEU A 25 -10.088 -0.746 1.447 1.00 0.00 N ATOM 353 CA LEU A 25 -10.486 -0.658 2.848 1.00 0.00 C ATOM 354 C LEU A 25 -9.541 0.262 3.616 1.00 0.00 C ATOM 355 O LEU A 25 -9.899 0.818 4.654 1.00 0.00 O ATOM 356 CB LEU A 25 -10.485 -2.050 3.485 1.00 0.00 C ATOM 357 CG LEU A 25 -11.764 -2.431 4.232 1.00 0.00 C ATOM 358 CD1 LEU A 25 -12.963 -2.381 3.297 1.00 0.00 C ATOM 359 CD2 LEU A 25 -11.619 -3.815 4.846 1.00 0.00 C ATOM 0 H LEU A 25 -9.742 -1.664 1.169 1.00 0.00 H new ATOM 0 HA LEU A 25 -11.493 -0.244 2.894 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -10.307 -2.789 2.703 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -9.647 -2.113 4.179 1.00 0.00 H new ATOM 0 HG LEU A 25 -11.928 -1.711 5.034 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -13.864 -2.655 3.846 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -13.073 -1.372 2.900 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -12.812 -3.080 2.474 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -12.535 -4.076 5.375 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -11.435 -4.545 4.058 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -10.783 -3.817 5.545 1.00 0.00 H new ATOM 371 N HIS A 26 -8.336 0.418 3.092 1.00 0.00 N ATOM 372 CA HIS A 26 -7.340 1.273 3.710 1.00 0.00 C ATOM 373 C HIS A 26 -7.409 2.684 3.121 1.00 0.00 C ATOM 374 O HIS A 26 -7.308 3.677 3.840 1.00 0.00 O ATOM 375 CB HIS A 26 -5.939 0.668 3.514 1.00 0.00 C ATOM 376 CG HIS A 26 -4.818 1.622 3.792 1.00 0.00 C ATOM 377 ND1 HIS A 26 -4.373 1.935 5.050 1.00 0.00 N ATOM 378 CD2 HIS A 26 -4.093 2.386 2.937 1.00 0.00 C ATOM 379 CE1 HIS A 26 -3.424 2.872 4.926 1.00 0.00 C ATOM 380 NE2 HIS A 26 -3.216 3.188 3.658 1.00 0.00 N ATOM 0 H HIS A 26 -8.024 -0.040 2.235 1.00 0.00 H new ATOM 0 HA HIS A 26 -7.544 1.342 4.779 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -5.835 -0.199 4.166 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -5.850 0.308 2.489 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -4.705 1.527 5.924 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -4.183 2.373 1.861 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -2.895 3.314 5.757 1.00 0.00 H new ATOM 388 N ARG A 27 -7.517 2.768 1.801 1.00 0.00 N ATOM 389 CA ARG A 27 -7.483 4.044 1.111 1.00 0.00 C ATOM 390 C ARG A 27 -8.802 4.800 1.230 1.00 0.00 C ATOM 391 O ARG A 27 -8.887 5.959 0.831 1.00 0.00 O ATOM 392 CB ARG A 27 -7.135 3.835 -0.359 1.00 0.00 C ATOM 393 CG ARG A 27 -5.733 3.297 -0.583 1.00 0.00 C ATOM 394 CD ARG A 27 -5.046 3.961 -1.768 1.00 0.00 C ATOM 395 NE ARG A 27 -5.416 5.370 -1.920 1.00 0.00 N ATOM 396 CZ ARG A 27 -6.253 5.834 -2.852 1.00 0.00 C ATOM 397 NH1 ARG A 27 -6.920 4.995 -3.640 1.00 0.00 N ATOM 398 NH2 ARG A 27 -6.441 7.142 -2.974 1.00 0.00 N ATOM 0 H ARG A 27 -7.629 1.961 1.187 1.00 0.00 H new ATOM 0 HA ARG A 27 -6.714 4.651 1.589 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -7.854 3.144 -0.799 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -7.240 4.783 -0.886 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -5.137 3.455 0.316 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -5.781 2.221 -0.749 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -3.966 3.885 -1.646 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -5.302 3.422 -2.680 1.00 0.00 H new ATOM 0 HE ARG A 27 -5.007 6.042 -1.271 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -6.794 3.988 -3.535 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -7.557 5.359 -4.349 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -5.947 7.788 -2.358 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -7.079 7.502 -3.684 1.00 0.00 H new ATOM 412 N LYS A 28 -9.822 4.163 1.799 1.00 0.00 N ATOM 413 CA LYS A 28 -11.118 4.813 1.969 1.00 0.00 C ATOM 414 C LYS A 28 -10.995 6.024 2.890 1.00 0.00 C ATOM 415 O LYS A 28 -11.652 7.044 2.686 1.00 0.00 O ATOM 416 CB LYS A 28 -12.161 3.832 2.521 1.00 0.00 C ATOM 417 CG LYS A 28 -11.800 3.220 3.869 1.00 0.00 C ATOM 418 CD LYS A 28 -12.668 3.768 4.995 1.00 0.00 C ATOM 419 CE LYS A 28 -14.154 3.630 4.686 1.00 0.00 C ATOM 420 NZ LYS A 28 -14.635 2.239 4.886 1.00 0.00 N ATOM 0 H LYS A 28 -9.777 3.205 2.148 1.00 0.00 H new ATOM 0 HA LYS A 28 -11.453 5.150 0.988 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -13.115 4.350 2.615 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -12.305 3.029 1.798 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -11.914 2.137 3.818 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.751 3.420 4.089 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -12.439 3.239 5.920 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -12.428 4.818 5.160 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -14.722 4.306 5.325 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -14.340 3.934 3.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -15.650 2.188 4.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -14.111 1.597 4.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -14.481 1.957 5.875 1.00 0.00 H new ATOM 434 N ARG A 29 -10.097 5.931 3.861 1.00 0.00 N ATOM 435 CA ARG A 29 -9.867 7.015 4.796 1.00 0.00 C ATOM 436 C ARG A 29 -9.000 8.106 4.165 1.00 0.00 C ATOM 437 O ARG A 29 -8.805 9.173 4.742 1.00 0.00 O ATOM 438 CB ARG A 29 -9.211 6.473 6.062 1.00 0.00 C ATOM 439 CG ARG A 29 -7.786 5.999 5.854 1.00 0.00 C ATOM 440 CD ARG A 29 -6.853 6.562 6.906 1.00 0.00 C ATOM 441 NE ARG A 29 -6.807 8.023 6.872 1.00 0.00 N ATOM 442 CZ ARG A 29 -5.684 8.729 6.953 1.00 0.00 C ATOM 443 NH1 ARG A 29 -4.518 8.113 7.095 1.00 0.00 N ATOM 444 NH2 ARG A 29 -5.728 10.050 6.884 1.00 0.00 N ATOM 0 H ARG A 29 -9.514 5.109 4.019 1.00 0.00 H new ATOM 0 HA ARG A 29 -10.827 7.461 5.056 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -9.218 7.250 6.826 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -9.808 5.645 6.444 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -7.756 4.910 5.885 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -7.443 6.299 4.864 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -7.178 6.232 7.893 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -5.850 6.164 6.752 1.00 0.00 H new ATOM 0 HE ARG A 29 -7.688 8.530 6.781 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -4.482 7.095 7.142 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -3.658 8.658 7.157 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -6.623 10.525 6.769 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -4.867 10.593 6.946 1.00 0.00 H new ATOM 458 N HIS A 30 -8.530 7.851 2.953 1.00 0.00 N ATOM 459 CA HIS A 30 -7.764 8.841 2.210 1.00 0.00 C ATOM 460 C HIS A 30 -8.707 9.646 1.331 1.00 0.00 C ATOM 461 O HIS A 30 -8.395 10.756 0.898 1.00 0.00 O ATOM 462 CB HIS A 30 -6.683 8.163 1.366 1.00 0.00 C ATOM 463 CG HIS A 30 -5.643 7.461 2.187 1.00 0.00 C ATOM 464 ND1 HIS A 30 -5.266 7.866 3.445 1.00 0.00 N ATOM 465 CD2 HIS A 30 -4.909 6.348 1.917 1.00 0.00 C ATOM 466 CE1 HIS A 30 -4.344 7.007 3.894 1.00 0.00 C ATOM 467 NE2 HIS A 30 -4.087 6.065 3.008 1.00 0.00 N ATOM 0 H HIS A 30 -8.666 6.967 2.463 1.00 0.00 H new ATOM 0 HA HIS A 30 -7.267 9.512 2.910 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -7.153 7.444 0.696 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -6.197 8.912 0.740 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -5.625 8.678 3.947 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -4.955 5.774 1.003 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -3.869 7.076 4.862 1.00 0.00 H new ATOM 475 N MET A 31 -9.917 9.126 1.191 1.00 0.00 N ATOM 476 CA MET A 31 -10.974 9.828 0.480 1.00 0.00 C ATOM 477 C MET A 31 -11.938 10.453 1.477 1.00 0.00 C ATOM 478 O MET A 31 -12.475 11.535 1.239 1.00 0.00 O ATOM 479 CB MET A 31 -11.743 8.885 -0.453 1.00 0.00 C ATOM 480 CG MET A 31 -10.902 7.773 -1.061 1.00 0.00 C ATOM 481 SD MET A 31 -11.877 6.305 -1.447 1.00 0.00 S ATOM 482 CE MET A 31 -10.609 5.217 -2.096 1.00 0.00 C ATOM 0 H MET A 31 -10.192 8.217 1.562 1.00 0.00 H new ATOM 0 HA MET A 31 -10.511 10.606 -0.127 1.00 0.00 H new ATOM 0 HB2 MET A 31 -12.567 8.437 0.103 1.00 0.00 H new ATOM 0 HB3 MET A 31 -12.184 9.472 -1.259 1.00 0.00 H new ATOM 0 HG2 MET A 31 -10.425 8.138 -1.970 1.00 0.00 H new ATOM 0 HG3 MET A 31 -10.105 7.504 -0.368 1.00 0.00 H new ATOM 0 HE1 MET A 31 -11.052 4.533 -2.819 1.00 0.00 H new ATOM 0 HE2 MET A 31 -9.836 5.810 -2.584 1.00 0.00 H new ATOM 0 HE3 MET A 31 -10.167 4.646 -1.280 1.00 0.00 H new ATOM 492 N LEU A 32 -12.172 9.738 2.579 1.00 0.00 N ATOM 493 CA LEU A 32 -13.099 10.173 3.619 1.00 0.00 C ATOM 494 C LEU A 32 -14.511 10.288 3.059 1.00 0.00 C ATOM 495 O LEU A 32 -15.203 11.284 3.270 1.00 0.00 O ATOM 496 CB LEU A 32 -12.652 11.503 4.233 1.00 0.00 C ATOM 497 CG LEU A 32 -11.674 11.376 5.399 1.00 0.00 C ATOM 498 CD1 LEU A 32 -10.513 12.342 5.230 1.00 0.00 C ATOM 499 CD2 LEU A 32 -12.389 11.621 6.719 1.00 0.00 C ATOM 0 H LEU A 32 -11.724 8.843 2.773 1.00 0.00 H new ATOM 0 HA LEU A 32 -13.099 9.422 4.409 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -12.189 12.109 3.454 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -13.535 12.043 4.575 1.00 0.00 H new ATOM 0 HG LEU A 32 -11.275 10.362 5.407 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -9.827 12.237 6.070 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -9.987 12.119 4.302 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -10.892 13.364 5.196 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -11.679 11.527 7.540 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -12.815 12.624 6.721 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -13.186 10.888 6.843 1.00 0.00 H new ATOM 511 N VAL A 33 -14.936 9.254 2.354 1.00 0.00 N ATOM 512 CA VAL A 33 -16.271 9.214 1.786 1.00 0.00 C ATOM 513 C VAL A 33 -17.071 8.093 2.426 1.00 0.00 C ATOM 514 O VAL A 33 -18.306 8.069 2.269 1.00 0.00 O ATOM 515 CB VAL A 33 -16.240 9.016 0.254 1.00 0.00 C ATOM 516 CG1 VAL A 33 -15.831 10.306 -0.440 1.00 0.00 C ATOM 517 CG2 VAL A 33 -15.306 7.877 -0.134 1.00 0.00 C ATOM 518 OXT VAL A 33 -16.455 7.242 3.102 1.00 0.00 O ATOM 0 H VAL A 33 -14.372 8.427 2.161 1.00 0.00 H new ATOM 0 HA VAL A 33 -16.744 10.174 1.991 1.00 0.00 H new ATOM 0 HB VAL A 33 -17.245 8.749 -0.073 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -15.814 10.149 -1.519 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -16.547 11.092 -0.199 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -14.838 10.603 -0.101 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -15.304 7.761 -1.218 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -14.296 8.102 0.208 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -15.648 6.952 0.330 1.00 0.00 H new TER 528 VAL A 33 HETATM 529 ZN ZN A 34 -2.482 4.913 3.076 1.00 0.00 ZN