USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 197 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 13 CYS SG : rot -109:sc= -1.18 USER MOD Set 1.2: A 16 CYS SG : rot -56:sc= -2.2! USER MOD Set 1.3: A 27 CYS SG : rot 133:sc= -3.62! USER MOD Set 1.4: A 30 CYS SG : rot -78:sc= -1.59! USER MOD Single : A 12 GLN : amide:sc= -2.12 K(o=-2.1,f=-7.1!) USER MOD Single : A 17 THR OG1 : rot 66:sc= 1.11 USER MOD Single : A 20 ASN : amide:sc= -2.27 K(o=-2.3,f=-1.5) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 MET CE :methyl 166:sc= 0 (180deg=-0.0175) USER MOD Single : A 31 CYS SG : rot -52:sc= -0.284 USER MOD ----------------------------------------------------------------- ATOM 80 N VAL A 9 -8.844 0.439 2.964 1.00 0.00 N ATOM 81 CA VAL A 9 -7.989 1.204 2.064 1.00 0.00 C ATOM 82 C VAL A 9 -6.910 0.321 1.447 1.00 0.00 C ATOM 83 O VAL A 9 -6.818 -0.867 1.750 1.00 0.00 O ATOM 84 CB VAL A 9 -7.317 2.382 2.795 1.00 0.00 C ATOM 85 CG1 VAL A 9 -8.180 3.631 2.702 1.00 0.00 C ATOM 86 CG2 VAL A 9 -7.043 2.020 4.247 1.00 0.00 C ATOM 0 HA VAL A 9 -8.630 1.594 1.274 1.00 0.00 H new ATOM 0 HB VAL A 9 -6.364 2.592 2.310 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -7.689 4.452 3.224 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.320 3.899 1.655 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -9.150 3.438 3.160 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -6.568 2.863 4.749 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -7.982 1.783 4.746 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -6.382 1.154 4.288 1.00 0.00 H new ATOM 96 N GLY A 10 -6.095 0.912 0.578 1.00 0.00 N ATOM 97 CA GLY A 10 -5.033 0.164 -0.069 1.00 0.00 C ATOM 98 C GLY A 10 -5.517 -0.596 -1.287 1.00 0.00 C ATOM 99 O GLY A 10 -6.697 -0.933 -1.388 1.00 0.00 O ATOM 0 H GLY A 10 -6.151 1.895 0.311 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.238 0.849 -0.364 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.600 -0.537 0.644 1.00 0.00 H new ATOM 103 N TRP A 11 -4.606 -0.866 -2.215 1.00 0.00 N ATOM 104 CA TRP A 11 -4.949 -1.590 -3.434 1.00 0.00 C ATOM 105 C TRP A 11 -4.675 -3.082 -3.276 1.00 0.00 C ATOM 106 O TRP A 11 -3.585 -3.481 -2.869 1.00 0.00 O ATOM 107 CB TRP A 11 -4.156 -1.037 -4.620 1.00 0.00 C ATOM 108 CG TRP A 11 -2.688 -0.908 -4.345 1.00 0.00 C ATOM 109 CD1 TRP A 11 -2.044 0.176 -3.821 1.00 0.00 C ATOM 110 CD2 TRP A 11 -1.682 -1.899 -4.584 1.00 0.00 C ATOM 111 NE1 TRP A 11 -0.698 -0.081 -3.719 1.00 0.00 N ATOM 112 CE2 TRP A 11 -0.451 -1.347 -4.179 1.00 0.00 C ATOM 113 CE3 TRP A 11 -1.702 -3.198 -5.097 1.00 0.00 C ATOM 114 CZ2 TRP A 11 0.747 -2.051 -4.275 1.00 0.00 C ATOM 115 CZ3 TRP A 11 -0.513 -3.895 -5.192 1.00 0.00 C ATOM 116 CH2 TRP A 11 0.698 -3.321 -4.781 1.00 0.00 C ATOM 0 H TRP A 11 -3.625 -0.595 -2.147 1.00 0.00 H new ATOM 0 HA TRP A 11 -6.014 -1.452 -3.621 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -4.301 -1.690 -5.481 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -4.555 -0.059 -4.890 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -2.522 1.099 -3.530 1.00 0.00 H new ATOM 0 HE1 TRP A 11 0.003 0.566 -3.359 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -2.631 -3.650 -5.414 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 1.681 -1.610 -3.961 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -0.517 -4.899 -5.590 1.00 0.00 H new ATOM 0 HH2 TRP A 11 1.610 -3.893 -4.865 1.00 0.00 H new ATOM 127 N GLN A 12 -5.672 -3.899 -3.600 1.00 0.00 N ATOM 128 CA GLN A 12 -5.537 -5.347 -3.493 1.00 0.00 C ATOM 129 C GLN A 12 -4.649 -5.895 -4.605 1.00 0.00 C ATOM 130 O GLN A 12 -4.994 -5.818 -5.784 1.00 0.00 O ATOM 131 CB GLN A 12 -6.913 -6.014 -3.547 1.00 0.00 C ATOM 132 CG GLN A 12 -7.007 -7.282 -2.715 1.00 0.00 C ATOM 133 CD GLN A 12 -8.404 -7.523 -2.176 1.00 0.00 C ATOM 134 OE1 GLN A 12 -8.612 -7.579 -0.964 1.00 0.00 O ATOM 135 NE2 GLN A 12 -9.369 -7.668 -3.076 1.00 0.00 N ATOM 0 H GLN A 12 -6.581 -3.583 -3.938 1.00 0.00 H new ATOM 0 HA GLN A 12 -5.069 -5.573 -2.535 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -7.665 -5.305 -3.200 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -7.152 -6.251 -4.584 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.704 -8.134 -3.323 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -6.306 -7.219 -1.883 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -9.151 -7.614 -4.071 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -10.329 -7.833 -2.773 1.00 0.00 H new ATOM 144 N CYS A 13 -3.503 -6.448 -4.221 1.00 0.00 N ATOM 145 CA CYS A 13 -2.563 -7.008 -5.185 1.00 0.00 C ATOM 146 C CYS A 13 -3.298 -7.797 -6.265 1.00 0.00 C ATOM 147 O CYS A 13 -4.083 -8.702 -5.982 1.00 0.00 O ATOM 148 CB CYS A 13 -1.552 -7.912 -4.477 1.00 0.00 C ATOM 149 SG CYS A 13 0.056 -8.035 -5.324 1.00 0.00 S ATOM 0 H CYS A 13 -3.203 -6.520 -3.249 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.032 -6.183 -5.660 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.391 -7.537 -3.466 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.978 -8.911 -4.382 1.00 0.00 H new ATOM 0 HG CYS A 13 0.183 -9.220 -5.844 1.00 0.00 H new ATOM 154 N PRO A 14 -3.037 -7.447 -7.533 1.00 0.00 N ATOM 155 CA PRO A 14 -3.663 -8.110 -8.682 1.00 0.00 C ATOM 156 C PRO A 14 -3.162 -9.538 -8.870 1.00 0.00 C ATOM 157 O PRO A 14 -3.521 -10.210 -9.836 1.00 0.00 O ATOM 158 CB PRO A 14 -3.244 -7.236 -9.867 1.00 0.00 C ATOM 159 CG PRO A 14 -1.979 -6.583 -9.428 1.00 0.00 C ATOM 160 CD PRO A 14 -2.112 -6.378 -7.944 1.00 0.00 C ATOM 0 HA PRO A 14 -4.743 -8.201 -8.562 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -3.090 -7.834 -10.765 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -4.009 -6.497 -10.104 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -1.116 -7.208 -9.660 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -1.832 -5.633 -9.942 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -1.150 -6.463 -7.439 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -2.509 -5.391 -7.709 1.00 0.00 H new ATOM 168 N GLY A 15 -2.331 -9.997 -7.939 1.00 0.00 N ATOM 169 CA GLY A 15 -1.795 -11.343 -8.021 1.00 0.00 C ATOM 170 C GLY A 15 -2.136 -12.178 -6.802 1.00 0.00 C ATOM 171 O GLY A 15 -2.602 -13.311 -6.927 1.00 0.00 O ATOM 0 H GLY A 15 -2.019 -9.460 -7.129 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -2.185 -11.832 -8.913 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.712 -11.293 -8.132 1.00 0.00 H new ATOM 175 N CYS A 16 -1.902 -11.619 -5.620 1.00 0.00 N ATOM 176 CA CYS A 16 -2.185 -12.319 -4.373 1.00 0.00 C ATOM 177 C CYS A 16 -3.333 -11.651 -3.622 1.00 0.00 C ATOM 178 O CYS A 16 -3.579 -11.944 -2.451 1.00 0.00 O ATOM 179 CB CYS A 16 -0.936 -12.356 -3.489 1.00 0.00 C ATOM 180 SG CYS A 16 -0.397 -10.720 -2.895 1.00 0.00 S ATOM 0 H CYS A 16 -1.517 -10.682 -5.499 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.479 -13.340 -4.618 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.131 -12.997 -2.629 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.121 -12.814 -4.049 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.211 -9.930 -3.910 1.00 0.00 H new ATOM 185 N THR A 17 -4.034 -10.750 -4.303 1.00 0.00 N ATOM 186 CA THR A 17 -5.155 -10.039 -3.702 1.00 0.00 C ATOM 187 C THR A 17 -4.815 -9.568 -2.293 1.00 0.00 C ATOM 188 O THR A 17 -5.534 -9.863 -1.338 1.00 0.00 O ATOM 189 CB THR A 17 -6.415 -10.923 -3.645 1.00 0.00 C ATOM 190 OG1 THR A 17 -6.297 -11.877 -2.585 1.00 0.00 O ATOM 191 CG2 THR A 17 -6.627 -11.648 -4.966 1.00 0.00 C ATOM 0 H THR A 17 -3.845 -10.495 -5.272 1.00 0.00 H new ATOM 0 HA THR A 17 -5.355 -9.173 -4.333 1.00 0.00 H new ATOM 0 HB THR A 17 -7.275 -10.280 -3.459 1.00 0.00 H new ATOM 0 HG1 THR A 17 -6.287 -11.410 -1.724 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.522 -12.266 -4.902 1.00 0.00 H new ATOM 0 HG22 THR A 17 -6.746 -10.918 -5.767 1.00 0.00 H new ATOM 0 HG23 THR A 17 -5.764 -12.280 -5.177 1.00 0.00 H new ATOM 199 N PHE A 18 -3.715 -8.833 -2.169 1.00 0.00 N ATOM 200 CA PHE A 18 -3.279 -8.321 -0.875 1.00 0.00 C ATOM 201 C PHE A 18 -3.537 -6.821 -0.769 1.00 0.00 C ATOM 202 O PHE A 18 -2.826 -6.014 -1.368 1.00 0.00 O ATOM 203 CB PHE A 18 -1.791 -8.610 -0.663 1.00 0.00 C ATOM 204 CG PHE A 18 -1.315 -8.311 0.730 1.00 0.00 C ATOM 205 CD1 PHE A 18 -1.020 -7.013 1.112 1.00 0.00 C ATOM 206 CD2 PHE A 18 -1.164 -9.329 1.658 1.00 0.00 C ATOM 207 CE1 PHE A 18 -0.581 -6.736 2.393 1.00 0.00 C ATOM 208 CE2 PHE A 18 -0.726 -9.058 2.941 1.00 0.00 C ATOM 209 CZ PHE A 18 -0.435 -7.759 3.309 1.00 0.00 C ATOM 0 H PHE A 18 -3.109 -8.578 -2.949 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.854 -8.827 -0.100 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -1.597 -9.659 -0.887 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -1.210 -8.020 -1.372 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -1.134 -6.208 0.401 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -1.391 -10.346 1.376 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -0.352 -5.720 2.678 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -0.612 -9.861 3.654 1.00 0.00 H new ATOM 0 HZ PHE A 18 -0.094 -7.544 4.311 1.00 0.00 H new ATOM 219 N ILE A 19 -4.560 -6.455 -0.003 1.00 0.00 N ATOM 220 CA ILE A 19 -4.912 -5.053 0.182 1.00 0.00 C ATOM 221 C ILE A 19 -3.717 -4.247 0.678 1.00 0.00 C ATOM 222 O ILE A 19 -3.579 -3.993 1.874 1.00 0.00 O ATOM 223 CB ILE A 19 -6.075 -4.892 1.179 1.00 0.00 C ATOM 224 CG1 ILE A 19 -7.347 -5.534 0.622 1.00 0.00 C ATOM 225 CG2 ILE A 19 -6.309 -3.420 1.486 1.00 0.00 C ATOM 226 CD1 ILE A 19 -8.015 -4.713 -0.458 1.00 0.00 C ATOM 0 H ILE A 19 -5.159 -7.110 0.499 1.00 0.00 H new ATOM 0 HA ILE A 19 -5.223 -4.675 -0.792 1.00 0.00 H new ATOM 0 HB ILE A 19 -5.811 -5.400 2.107 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -7.102 -6.517 0.220 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -8.053 -5.690 1.438 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -7.134 -3.322 2.192 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -5.406 -2.991 1.921 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -6.555 -2.891 0.565 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -8.910 -5.229 -0.806 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -8.291 -3.738 -0.056 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -7.326 -4.579 -1.292 1.00 0.00 H new ATOM 238 N ASN A 20 -2.855 -3.845 -0.251 1.00 0.00 N ATOM 239 CA ASN A 20 -1.670 -3.066 0.092 1.00 0.00 C ATOM 240 C ASN A 20 -2.009 -1.582 0.203 1.00 0.00 C ATOM 241 O ASN A 20 -2.711 -1.029 -0.643 1.00 0.00 O ATOM 242 CB ASN A 20 -0.577 -3.274 -0.958 1.00 0.00 C ATOM 243 CG ASN A 20 0.192 -4.564 -0.745 1.00 0.00 C ATOM 244 OD1 ASN A 20 1.081 -4.637 0.103 1.00 0.00 O ATOM 245 ND2 ASN A 20 -0.150 -5.590 -1.516 1.00 0.00 N ATOM 0 H ASN A 20 -2.955 -4.046 -1.246 1.00 0.00 H new ATOM 0 HA ASN A 20 -1.305 -3.411 1.060 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.027 -3.282 -1.951 1.00 0.00 H new ATOM 0 HB3 ASN A 20 0.115 -2.433 -0.929 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.331 -6.484 -1.418 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -0.894 -5.484 -2.206 1.00 0.00 H new ATOM 252 N LYS A 21 -1.504 -0.943 1.252 1.00 0.00 N ATOM 253 CA LYS A 21 -1.750 0.477 1.475 1.00 0.00 C ATOM 254 C LYS A 21 -1.607 1.264 0.177 1.00 0.00 C ATOM 255 O LYS A 21 -0.874 0.878 -0.734 1.00 0.00 O ATOM 256 CB LYS A 21 -0.781 1.025 2.526 1.00 0.00 C ATOM 257 CG LYS A 21 -0.997 0.445 3.913 1.00 0.00 C ATOM 258 CD LYS A 21 -1.937 1.307 4.738 1.00 0.00 C ATOM 259 CE LYS A 21 -1.193 2.442 5.426 1.00 0.00 C ATOM 260 NZ LYS A 21 -2.045 3.134 6.432 1.00 0.00 N ATOM 0 H LYS A 21 -0.921 -1.386 1.962 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.772 0.591 1.838 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.241 0.817 2.209 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.885 2.109 2.574 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -1.406 -0.562 3.828 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.039 0.357 4.425 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -2.715 1.718 4.094 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -2.435 0.691 5.486 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -0.301 2.048 5.914 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -0.856 3.161 4.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -1.502 3.900 6.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -2.883 3.532 5.962 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -2.346 2.454 7.159 1.00 0.00 H new ATOM 274 N PRO A 22 -2.322 2.395 0.088 1.00 0.00 N ATOM 275 CA PRO A 22 -2.289 3.261 -1.095 1.00 0.00 C ATOM 276 C PRO A 22 -0.953 3.978 -1.252 1.00 0.00 C ATOM 277 O PRO A 22 -0.615 4.454 -2.336 1.00 0.00 O ATOM 278 CB PRO A 22 -3.409 4.270 -0.826 1.00 0.00 C ATOM 279 CG PRO A 22 -3.539 4.306 0.657 1.00 0.00 C ATOM 280 CD PRO A 22 -3.217 2.916 1.135 1.00 0.00 C ATOM 0 HA PRO A 22 -2.418 2.696 -2.018 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.160 5.253 -1.225 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.342 3.961 -1.298 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -2.856 5.036 1.091 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.547 4.597 0.953 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.730 2.929 2.110 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -4.116 2.307 1.235 1.00 0.00 H new ATOM 288 N THR A 23 -0.194 4.051 -0.162 1.00 0.00 N ATOM 289 CA THR A 23 1.106 4.711 -0.179 1.00 0.00 C ATOM 290 C THR A 23 2.199 3.759 -0.653 1.00 0.00 C ATOM 291 O THR A 23 3.280 4.191 -1.053 1.00 0.00 O ATOM 292 CB THR A 23 1.479 5.251 1.214 1.00 0.00 C ATOM 293 OG1 THR A 23 1.511 4.179 2.163 1.00 0.00 O ATOM 294 CG2 THR A 23 0.485 6.309 1.669 1.00 0.00 C ATOM 0 H THR A 23 -0.457 3.661 0.743 1.00 0.00 H new ATOM 0 HA THR A 23 1.029 5.546 -0.875 1.00 0.00 H new ATOM 0 HB THR A 23 2.467 5.708 1.149 1.00 0.00 H new ATOM 0 HG1 THR A 23 1.751 4.531 3.046 1.00 0.00 H new ATOM 0 HG21 THR A 23 0.770 6.675 2.655 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.485 7.137 0.960 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.513 5.874 1.718 1.00 0.00 H new ATOM 302 N ARG A 24 1.909 2.463 -0.605 1.00 0.00 N ATOM 303 CA ARG A 24 2.869 1.450 -1.029 1.00 0.00 C ATOM 304 C ARG A 24 2.556 0.962 -2.441 1.00 0.00 C ATOM 305 O ARG A 24 1.660 0.147 -2.658 1.00 0.00 O ATOM 306 CB ARG A 24 2.860 0.269 -0.056 1.00 0.00 C ATOM 307 CG ARG A 24 4.191 -0.460 0.029 1.00 0.00 C ATOM 308 CD ARG A 24 4.002 -1.920 0.411 1.00 0.00 C ATOM 309 NE ARG A 24 5.277 -2.592 0.649 1.00 0.00 N ATOM 310 CZ ARG A 24 5.936 -2.530 1.801 1.00 0.00 C ATOM 311 NH1 ARG A 24 5.444 -1.831 2.814 1.00 0.00 N ATOM 312 NH2 ARG A 24 7.091 -3.169 1.941 1.00 0.00 N ATOM 0 H ARG A 24 1.018 2.090 -0.277 1.00 0.00 H new ATOM 0 HA ARG A 24 3.860 1.903 -1.031 1.00 0.00 H new ATOM 0 HB2 ARG A 24 2.588 0.629 0.936 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.088 -0.437 -0.362 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.704 -0.397 -0.931 1.00 0.00 H new ATOM 0 HG3 ARG A 24 4.829 0.030 0.764 1.00 0.00 H new ATOM 0 HD2 ARG A 24 3.386 -1.983 1.308 1.00 0.00 H new ATOM 0 HD3 ARG A 24 3.463 -2.436 -0.383 1.00 0.00 H new ATOM 0 HE ARG A 24 5.683 -3.138 -0.110 1.00 0.00 H new ATOM 0 HH11 ARG A 24 4.557 -1.339 2.711 1.00 0.00 H new ATOM 0 HH12 ARG A 24 5.953 -1.786 3.697 1.00 0.00 H new ATOM 0 HH21 ARG A 24 7.473 -3.708 1.164 1.00 0.00 H new ATOM 0 HH22 ARG A 24 7.596 -3.121 2.826 1.00 0.00 H new ATOM 326 N PRO A 25 3.312 1.473 -3.424 1.00 0.00 N ATOM 327 CA PRO A 25 3.134 1.104 -4.832 1.00 0.00 C ATOM 328 C PRO A 25 3.565 -0.331 -5.114 1.00 0.00 C ATOM 329 O PRO A 25 3.562 -0.777 -6.260 1.00 0.00 O ATOM 330 CB PRO A 25 4.040 2.090 -5.574 1.00 0.00 C ATOM 331 CG PRO A 25 5.080 2.472 -4.578 1.00 0.00 C ATOM 332 CD PRO A 25 4.398 2.450 -3.238 1.00 0.00 C ATOM 0 HA PRO A 25 2.089 1.152 -5.137 1.00 0.00 H new ATOM 0 HB2 PRO A 25 4.486 1.631 -6.456 1.00 0.00 H new ATOM 0 HB3 PRO A 25 3.481 2.961 -5.916 1.00 0.00 H new ATOM 0 HG2 PRO A 25 5.917 1.775 -4.601 1.00 0.00 H new ATOM 0 HG3 PRO A 25 5.483 3.461 -4.795 1.00 0.00 H new ATOM 0 HD2 PRO A 25 5.081 2.146 -2.445 1.00 0.00 H new ATOM 0 HD3 PRO A 25 4.012 3.433 -2.967 1.00 0.00 H new ATOM 340 N GLY A 26 3.935 -1.051 -4.059 1.00 0.00 N ATOM 341 CA GLY A 26 4.362 -2.429 -4.214 1.00 0.00 C ATOM 342 C GLY A 26 3.586 -3.381 -3.327 1.00 0.00 C ATOM 343 O GLY A 26 2.733 -2.958 -2.546 1.00 0.00 O ATOM 0 H GLY A 26 3.947 -0.704 -3.100 1.00 0.00 H new ATOM 0 HA2 GLY A 26 4.242 -2.728 -5.255 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.424 -2.505 -3.981 1.00 0.00 H new ATOM 347 N CYS A 27 3.879 -4.672 -3.446 1.00 0.00 N ATOM 348 CA CYS A 27 3.200 -5.688 -2.651 1.00 0.00 C ATOM 349 C CYS A 27 4.121 -6.229 -1.560 1.00 0.00 C ATOM 350 O CYS A 27 5.337 -6.053 -1.618 1.00 0.00 O ATOM 351 CB CYS A 27 2.724 -6.833 -3.546 1.00 0.00 C ATOM 352 SG CYS A 27 2.536 -8.425 -2.681 1.00 0.00 S ATOM 0 H CYS A 27 4.583 -5.039 -4.086 1.00 0.00 H new ATOM 0 HA CYS A 27 2.335 -5.224 -2.176 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.768 -6.558 -3.991 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.432 -6.958 -4.365 1.00 0.00 H new ATOM 0 HG CYS A 27 1.388 -8.953 -2.988 1.00 0.00 H new ATOM 357 N GLU A 28 3.530 -6.887 -0.568 1.00 0.00 N ATOM 358 CA GLU A 28 4.297 -7.453 0.535 1.00 0.00 C ATOM 359 C GLU A 28 4.444 -8.964 0.378 1.00 0.00 C ATOM 360 O GLU A 28 5.503 -9.527 0.650 1.00 0.00 O ATOM 361 CB GLU A 28 3.624 -7.132 1.871 1.00 0.00 C ATOM 362 CG GLU A 28 4.517 -7.374 3.077 1.00 0.00 C ATOM 363 CD GLU A 28 3.834 -7.033 4.387 1.00 0.00 C ATOM 364 OE1 GLU A 28 2.870 -6.240 4.365 1.00 0.00 O ATOM 365 OE2 GLU A 28 4.264 -7.560 5.434 1.00 0.00 O ATOM 0 H GLU A 28 2.524 -7.041 -0.506 1.00 0.00 H new ATOM 0 HA GLU A 28 5.291 -7.005 0.519 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.308 -6.089 1.867 1.00 0.00 H new ATOM 0 HB3 GLU A 28 2.723 -7.738 1.969 1.00 0.00 H new ATOM 0 HG2 GLU A 28 4.824 -8.420 3.093 1.00 0.00 H new ATOM 0 HG3 GLU A 28 5.424 -6.777 2.978 1.00 0.00 H new ATOM 372 N MET A 29 3.371 -9.614 -0.064 1.00 0.00 N ATOM 373 CA MET A 29 3.380 -11.059 -0.258 1.00 0.00 C ATOM 374 C MET A 29 4.250 -11.441 -1.451 1.00 0.00 C ATOM 375 O MET A 29 5.384 -11.892 -1.287 1.00 0.00 O ATOM 376 CB MET A 29 1.955 -11.576 -0.464 1.00 0.00 C ATOM 377 CG MET A 29 1.208 -11.832 0.834 1.00 0.00 C ATOM 378 SD MET A 29 1.775 -13.319 1.681 1.00 0.00 S ATOM 379 CE MET A 29 2.532 -12.610 3.141 1.00 0.00 C ATOM 0 H MET A 29 2.486 -9.163 -0.294 1.00 0.00 H new ATOM 0 HA MET A 29 3.799 -11.519 0.637 1.00 0.00 H new ATOM 0 HB2 MET A 29 1.397 -10.852 -1.058 1.00 0.00 H new ATOM 0 HB3 MET A 29 1.992 -12.500 -1.040 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.331 -10.974 1.494 1.00 0.00 H new ATOM 0 HG3 MET A 29 0.142 -11.923 0.623 1.00 0.00 H new ATOM 0 HE1 MET A 29 2.707 -13.394 3.878 1.00 0.00 H new ATOM 0 HE2 MET A 29 3.482 -12.148 2.871 1.00 0.00 H new ATOM 0 HE3 MET A 29 1.869 -11.855 3.565 1.00 0.00 H new ATOM 389 N CYS A 30 3.712 -11.260 -2.653 1.00 0.00 N ATOM 390 CA CYS A 30 4.438 -11.586 -3.874 1.00 0.00 C ATOM 391 C CYS A 30 5.155 -10.357 -4.425 1.00 0.00 C ATOM 392 O CYS A 30 5.596 -10.347 -5.575 1.00 0.00 O ATOM 393 CB CYS A 30 3.480 -12.147 -4.927 1.00 0.00 C ATOM 394 SG CYS A 30 2.226 -10.956 -5.501 1.00 0.00 S ATOM 0 H CYS A 30 2.774 -10.889 -2.807 1.00 0.00 H new ATOM 0 HA CYS A 30 5.185 -12.342 -3.633 1.00 0.00 H new ATOM 0 HB2 CYS A 30 4.060 -12.490 -5.784 1.00 0.00 H new ATOM 0 HB3 CYS A 30 2.974 -13.020 -4.514 1.00 0.00 H new ATOM 0 HG CYS A 30 1.277 -10.866 -4.618 1.00 0.00 H new ATOM 399 N CYS A 31 5.269 -9.325 -3.598 1.00 0.00 N ATOM 400 CA CYS A 31 5.932 -8.090 -4.002 1.00 0.00 C ATOM 401 C CYS A 31 5.690 -7.802 -5.480 1.00 0.00 C ATOM 402 O CYS A 31 6.572 -7.299 -6.177 1.00 0.00 O ATOM 403 CB CYS A 31 7.434 -8.180 -3.726 1.00 0.00 C ATOM 404 SG CYS A 31 8.303 -6.599 -3.848 1.00 0.00 S ATOM 0 H CYS A 31 4.911 -9.318 -2.643 1.00 0.00 H new ATOM 0 HA CYS A 31 5.511 -7.272 -3.418 1.00 0.00 H new ATOM 0 HB2 CYS A 31 7.585 -8.589 -2.727 1.00 0.00 H new ATOM 0 HB3 CYS A 31 7.880 -8.883 -4.429 1.00 0.00 H new ATOM 0 HG CYS A 31 8.023 -6.037 -4.986 1.00 0.00 H new ATOM 410 N ARG A 32 4.491 -8.125 -5.952 1.00 0.00 N ATOM 411 CA ARG A 32 4.134 -7.903 -7.348 1.00 0.00 C ATOM 412 C ARG A 32 3.822 -6.432 -7.602 1.00 0.00 C ATOM 413 O ARG A 32 2.805 -5.914 -7.140 1.00 0.00 O ATOM 414 CB ARG A 32 2.929 -8.765 -7.731 1.00 0.00 C ATOM 415 CG ARG A 32 2.472 -8.568 -9.168 1.00 0.00 C ATOM 416 CD ARG A 32 0.976 -8.799 -9.313 1.00 0.00 C ATOM 417 NE ARG A 32 0.533 -8.662 -10.698 1.00 0.00 N ATOM 418 CZ ARG A 32 0.586 -9.647 -11.587 1.00 0.00 C ATOM 419 NH1 ARG A 32 1.060 -10.835 -11.238 1.00 0.00 N ATOM 420 NH2 ARG A 32 0.164 -9.446 -12.829 1.00 0.00 N ATOM 0 H ARG A 32 3.750 -8.541 -5.388 1.00 0.00 H new ATOM 0 HA ARG A 32 4.987 -8.187 -7.965 1.00 0.00 H new ATOM 0 HB2 ARG A 32 3.181 -9.815 -7.579 1.00 0.00 H new ATOM 0 HB3 ARG A 32 2.101 -8.536 -7.060 1.00 0.00 H new ATOM 0 HG2 ARG A 32 2.719 -7.558 -9.494 1.00 0.00 H new ATOM 0 HG3 ARG A 32 3.012 -9.254 -9.820 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.726 -9.796 -8.949 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.437 -8.087 -8.688 1.00 0.00 H new ATOM 0 HE ARG A 32 0.163 -7.760 -10.999 1.00 0.00 H new ATOM 0 HH11 ARG A 32 1.385 -10.994 -10.284 1.00 0.00 H new ATOM 0 HH12 ARG A 32 1.099 -11.590 -11.923 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -0.202 -8.534 -13.102 1.00 0.00 H new ATOM 0 HH22 ARG A 32 0.205 -10.204 -13.511 1.00 0.00 H new ATOM 434 N ALA A 33 4.703 -5.764 -8.339 1.00 0.00 N ATOM 435 CA ALA A 33 4.521 -4.353 -8.655 1.00 0.00 C ATOM 436 C ALA A 33 3.042 -4.006 -8.789 1.00 0.00 C ATOM 437 O ALA A 33 2.280 -4.732 -9.427 1.00 0.00 O ATOM 438 CB ALA A 33 5.266 -3.998 -9.934 1.00 0.00 C ATOM 0 H ALA A 33 5.550 -6.178 -8.728 1.00 0.00 H new ATOM 0 HA ALA A 33 4.932 -3.767 -7.833 1.00 0.00 H new ATOM 0 HB1 ALA A 33 5.121 -2.941 -10.158 1.00 0.00 H new ATOM 0 HB2 ALA A 33 6.329 -4.199 -9.803 1.00 0.00 H new ATOM 0 HB3 ALA A 33 4.882 -4.599 -10.758 1.00 0.00 H new ATOM 444 N ARG A 34 2.643 -2.894 -8.182 1.00 0.00 N ATOM 445 CA ARG A 34 1.254 -2.452 -8.231 1.00 0.00 C ATOM 446 C ARG A 34 0.787 -2.287 -9.675 1.00 0.00 C ATOM 447 O ARG A 34 1.523 -1.813 -10.540 1.00 0.00 O ATOM 448 CB ARG A 34 1.089 -1.132 -7.476 1.00 0.00 C ATOM 449 CG ARG A 34 -0.345 -0.629 -7.437 1.00 0.00 C ATOM 450 CD ARG A 34 -0.416 0.815 -6.964 1.00 0.00 C ATOM 451 NE ARG A 34 -0.323 1.759 -8.074 1.00 0.00 N ATOM 452 CZ ARG A 34 0.020 3.034 -7.927 1.00 0.00 C ATOM 453 NH1 ARG A 34 0.301 3.514 -6.724 1.00 0.00 N ATOM 454 NH2 ARG A 34 0.082 3.832 -8.986 1.00 0.00 N ATOM 0 H ARG A 34 3.262 -2.282 -7.650 1.00 0.00 H new ATOM 0 HA ARG A 34 0.639 -3.215 -7.753 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.448 -1.260 -6.455 1.00 0.00 H new ATOM 0 HB3 ARG A 34 1.718 -0.375 -7.943 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.787 -0.710 -8.430 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -0.935 -1.260 -6.773 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -1.352 0.976 -6.429 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.392 1.005 -6.257 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.533 1.421 -9.013 1.00 0.00 H new ATOM 0 HH11 ARG A 34 0.254 2.904 -5.908 1.00 0.00 H new ATOM 0 HH12 ARG A 34 0.564 4.493 -6.614 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -0.134 3.466 -9.913 1.00 0.00 H new ATOM 0 HH22 ARG A 34 0.345 4.811 -8.872 1.00 0.00 H new ATOM 468 N PRO A 35 -0.465 -2.688 -9.942 1.00 0.00 N ATOM 469 CA PRO A 35 -1.057 -2.594 -11.279 1.00 0.00 C ATOM 470 C PRO A 35 -1.326 -1.152 -11.694 1.00 0.00 C ATOM 471 O PRO A 35 -2.116 -0.452 -11.062 1.00 0.00 O ATOM 472 CB PRO A 35 -2.373 -3.364 -11.138 1.00 0.00 C ATOM 473 CG PRO A 35 -2.711 -3.275 -9.690 1.00 0.00 C ATOM 474 CD PRO A 35 -1.398 -3.263 -8.958 1.00 0.00 C ATOM 0 HA PRO A 35 -0.394 -2.992 -12.047 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -3.157 -2.925 -11.755 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -2.261 -4.401 -11.455 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -3.284 -2.372 -9.478 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -3.323 -4.122 -9.379 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -1.449 -2.660 -8.052 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -1.097 -4.266 -8.657 1.00 0.00 H new