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 -134:sc= -0.883 USER MOD Set 1.2: A 16 CYS SG : rot -62:sc= -5.45! USER MOD Set 1.3: A 27 CYS SG : rot 127:sc= -2.28! USER MOD Set 1.4: A 30 CYS SG : rot -15:sc= -1.96! USER MOD Single : A 12 GLN : amide:sc= -1.28 K(o=-1.3,f=-6.8!) USER MOD Single : A 17 THR OG1 : rot 16:sc= 0.604 USER MOD Single : A 20 ASN : amide:sc= -4.12 X(o=-4.1,f=-4) USER MOD Single : A 21 LYS NZ :NH3+ -168:sc=-0.00395 (180deg=-0.12) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 80 N VAL A 9 -9.450 0.438 2.456 1.00 0.00 N ATOM 81 CA VAL A 9 -8.528 1.212 1.634 1.00 0.00 C ATOM 82 C VAL A 9 -7.398 0.337 1.103 1.00 0.00 C ATOM 83 O VAL A 9 -7.332 -0.856 1.396 1.00 0.00 O ATOM 84 CB VAL A 9 -7.924 2.389 2.423 1.00 0.00 C ATOM 85 CG1 VAL A 9 -8.791 3.630 2.277 1.00 0.00 C ATOM 86 CG2 VAL A 9 -7.756 2.016 3.889 1.00 0.00 C ATOM 0 HA VAL A 9 -9.104 1.604 0.796 1.00 0.00 H new ATOM 0 HB VAL A 9 -6.939 2.612 2.013 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -8.349 4.451 2.841 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.856 3.906 1.225 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -9.790 3.423 2.661 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -7.328 2.859 4.432 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.728 1.766 4.314 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -7.092 1.156 3.972 1.00 0.00 H new ATOM 96 N GLY A 10 -6.508 0.940 0.320 1.00 0.00 N ATOM 97 CA GLY A 10 -5.391 0.201 -0.239 1.00 0.00 C ATOM 98 C GLY A 10 -5.752 -0.506 -1.531 1.00 0.00 C ATOM 99 O GLY A 10 -6.926 -0.752 -1.804 1.00 0.00 O ATOM 0 H GLY A 10 -6.541 1.927 0.063 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.562 0.885 -0.422 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -5.044 -0.533 0.489 1.00 0.00 H new ATOM 103 N TRP A 11 -4.740 -0.830 -2.328 1.00 0.00 N ATOM 104 CA TRP A 11 -4.957 -1.510 -3.600 1.00 0.00 C ATOM 105 C TRP A 11 -4.704 -3.008 -3.466 1.00 0.00 C ATOM 106 O TRP A 11 -3.591 -3.432 -3.155 1.00 0.00 O ATOM 107 CB TRP A 11 -4.047 -0.921 -4.679 1.00 0.00 C ATOM 108 CG TRP A 11 -2.602 -0.885 -4.282 1.00 0.00 C ATOM 109 CD1 TRP A 11 -1.953 0.134 -3.646 1.00 0.00 C ATOM 110 CD2 TRP A 11 -1.628 -1.911 -4.499 1.00 0.00 C ATOM 111 NE1 TRP A 11 -0.633 -0.198 -3.453 1.00 0.00 N ATOM 112 CE2 TRP A 11 -0.409 -1.448 -3.967 1.00 0.00 C ATOM 113 CE3 TRP A 11 -1.668 -3.178 -5.088 1.00 0.00 C ATOM 114 CZ2 TRP A 11 0.757 -2.207 -4.009 1.00 0.00 C ATOM 115 CZ3 TRP A 11 -0.509 -3.930 -5.130 1.00 0.00 C ATOM 116 CH2 TRP A 11 0.690 -3.443 -4.592 1.00 0.00 C ATOM 0 H TRP A 11 -3.762 -0.633 -2.116 1.00 0.00 H new ATOM 0 HA TRP A 11 -5.997 -1.360 -3.891 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -4.151 -1.507 -5.592 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -4.378 0.091 -4.911 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -2.409 1.064 -3.340 1.00 0.00 H new ATOM 0 HE1 TRP A 11 0.066 0.391 -3.000 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -2.588 -3.562 -5.503 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 1.682 -1.833 -3.596 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -0.528 -4.909 -5.585 1.00 0.00 H new ATOM 0 HH2 TRP A 11 1.578 -4.055 -4.639 1.00 0.00 H new ATOM 127 N GLN A 12 -5.743 -3.803 -3.702 1.00 0.00 N ATOM 128 CA GLN A 12 -5.631 -5.253 -3.607 1.00 0.00 C ATOM 129 C GLN A 12 -4.714 -5.801 -4.696 1.00 0.00 C ATOM 130 O GLN A 12 -5.014 -5.696 -5.886 1.00 0.00 O ATOM 131 CB GLN A 12 -7.013 -5.901 -3.714 1.00 0.00 C ATOM 132 CG GLN A 12 -7.172 -7.141 -2.850 1.00 0.00 C ATOM 133 CD GLN A 12 -8.608 -7.376 -2.425 1.00 0.00 C ATOM 134 OE1 GLN A 12 -8.948 -7.251 -1.248 1.00 0.00 O ATOM 135 NE2 GLN A 12 -9.461 -7.717 -3.384 1.00 0.00 N ATOM 0 H GLN A 12 -6.671 -3.467 -3.960 1.00 0.00 H new ATOM 0 HA GLN A 12 -5.198 -5.496 -2.637 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -7.771 -5.171 -3.430 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -7.201 -6.167 -4.754 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.813 -8.011 -3.400 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -6.546 -7.044 -1.963 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -9.136 -7.809 -4.346 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -10.441 -7.887 -3.158 1.00 0.00 H new ATOM 144 N CYS A 13 -3.595 -6.386 -4.282 1.00 0.00 N ATOM 145 CA CYS A 13 -2.633 -6.950 -5.221 1.00 0.00 C ATOM 146 C CYS A 13 -3.342 -7.737 -6.319 1.00 0.00 C ATOM 147 O CYS A 13 -4.151 -8.627 -6.056 1.00 0.00 O ATOM 148 CB CYS A 13 -1.643 -7.856 -4.487 1.00 0.00 C ATOM 149 SG CYS A 13 -0.010 -7.975 -5.285 1.00 0.00 S ATOM 0 H CYS A 13 -3.332 -6.482 -3.301 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.088 -6.127 -5.683 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.512 -7.485 -3.470 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.071 -8.855 -4.409 1.00 0.00 H new ATOM 0 HG CYS A 13 0.359 -9.221 -5.334 1.00 0.00 H new ATOM 154 N PRO A 14 -3.034 -7.402 -7.580 1.00 0.00 N ATOM 155 CA PRO A 14 -3.629 -8.065 -8.744 1.00 0.00 C ATOM 156 C PRO A 14 -3.145 -9.502 -8.903 1.00 0.00 C ATOM 157 O PRO A 14 -3.469 -10.172 -9.883 1.00 0.00 O ATOM 158 CB PRO A 14 -3.157 -7.208 -9.921 1.00 0.00 C ATOM 159 CG PRO A 14 -1.898 -6.570 -9.445 1.00 0.00 C ATOM 160 CD PRO A 14 -2.079 -6.350 -7.968 1.00 0.00 C ATOM 0 HA PRO A 14 -4.713 -8.138 -8.661 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -2.981 -7.816 -10.808 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -3.903 -6.460 -10.190 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -1.038 -7.210 -9.642 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -1.719 -5.627 -9.961 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -1.136 -6.445 -7.429 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -2.469 -5.355 -7.755 1.00 0.00 H new ATOM 168 N GLY A 15 -2.366 -9.970 -7.933 1.00 0.00 N ATOM 169 CA GLY A 15 -1.849 -11.325 -7.985 1.00 0.00 C ATOM 170 C GLY A 15 -2.177 -12.119 -6.735 1.00 0.00 C ATOM 171 O GLY A 15 -2.621 -13.265 -6.817 1.00 0.00 O ATOM 0 H GLY A 15 -2.084 -9.435 -7.112 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -2.263 -11.835 -8.855 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.768 -11.293 -8.118 1.00 0.00 H new ATOM 175 N CYS A 16 -1.957 -11.511 -5.575 1.00 0.00 N ATOM 176 CA CYS A 16 -2.230 -12.168 -4.302 1.00 0.00 C ATOM 177 C CYS A 16 -3.374 -11.476 -3.567 1.00 0.00 C ATOM 178 O CYS A 16 -3.699 -11.825 -2.432 1.00 0.00 O ATOM 179 CB CYS A 16 -0.975 -12.172 -3.427 1.00 0.00 C ATOM 180 SG CYS A 16 -0.537 -10.539 -2.748 1.00 0.00 S ATOM 0 H CYS A 16 -1.590 -10.563 -5.490 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.524 -13.197 -4.508 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.122 -12.869 -2.602 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.137 -12.546 -4.014 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.285 -9.717 -3.723 1.00 0.00 H new ATOM 185 N THR A 17 -3.982 -10.492 -4.222 1.00 0.00 N ATOM 186 CA THR A 17 -5.089 -9.750 -3.632 1.00 0.00 C ATOM 187 C THR A 17 -4.768 -9.329 -2.202 1.00 0.00 C ATOM 188 O THR A 17 -5.633 -9.360 -1.326 1.00 0.00 O ATOM 189 CB THR A 17 -6.386 -10.581 -3.631 1.00 0.00 C ATOM 190 OG1 THR A 17 -6.195 -11.786 -2.882 1.00 0.00 O ATOM 191 CG2 THR A 17 -6.810 -10.923 -5.052 1.00 0.00 C ATOM 0 H THR A 17 -3.726 -10.190 -5.162 1.00 0.00 H new ATOM 0 HA THR A 17 -5.236 -8.861 -4.246 1.00 0.00 H new ATOM 0 HB THR A 17 -7.173 -9.986 -3.167 1.00 0.00 H new ATOM 0 HG1 THR A 17 -5.387 -11.706 -2.334 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.728 -11.510 -5.026 1.00 0.00 H new ATOM 0 HG22 THR A 17 -6.983 -10.004 -5.611 1.00 0.00 H new ATOM 0 HG23 THR A 17 -6.023 -11.501 -5.537 1.00 0.00 H new ATOM 199 N PHE A 18 -3.520 -8.935 -1.973 1.00 0.00 N ATOM 200 CA PHE A 18 -3.085 -8.507 -0.648 1.00 0.00 C ATOM 201 C PHE A 18 -3.259 -7.001 -0.478 1.00 0.00 C ATOM 202 O PHE A 18 -2.336 -6.226 -0.730 1.00 0.00 O ATOM 203 CB PHE A 18 -1.621 -8.891 -0.420 1.00 0.00 C ATOM 204 CG PHE A 18 -1.062 -8.381 0.877 1.00 0.00 C ATOM 205 CD1 PHE A 18 -1.342 -9.028 2.070 1.00 0.00 C ATOM 206 CD2 PHE A 18 -0.258 -7.253 0.904 1.00 0.00 C ATOM 207 CE1 PHE A 18 -0.829 -8.561 3.265 1.00 0.00 C ATOM 208 CE2 PHE A 18 0.258 -6.781 2.096 1.00 0.00 C ATOM 209 CZ PHE A 18 -0.029 -7.435 3.278 1.00 0.00 C ATOM 0 H PHE A 18 -2.792 -8.903 -2.687 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.706 -9.013 0.091 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -1.531 -9.977 -0.443 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -1.020 -8.504 -1.243 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -1.969 -9.908 2.066 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -0.032 -6.737 -0.017 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -1.053 -9.076 4.188 1.00 0.00 H new ATOM 0 HE2 PHE A 18 0.885 -5.902 2.103 1.00 0.00 H new ATOM 0 HZ PHE A 18 0.371 -7.067 4.211 1.00 0.00 H new ATOM 219 N ILE A 19 -4.449 -6.594 -0.049 1.00 0.00 N ATOM 220 CA ILE A 19 -4.745 -5.181 0.155 1.00 0.00 C ATOM 221 C ILE A 19 -3.508 -4.423 0.626 1.00 0.00 C ATOM 222 O ILE A 19 -3.199 -4.398 1.817 1.00 0.00 O ATOM 223 CB ILE A 19 -5.875 -4.985 1.182 1.00 0.00 C ATOM 224 CG1 ILE A 19 -7.195 -5.529 0.630 1.00 0.00 C ATOM 225 CG2 ILE A 19 -6.012 -3.514 1.545 1.00 0.00 C ATOM 226 CD1 ILE A 19 -7.798 -4.664 -0.454 1.00 0.00 C ATOM 0 H ILE A 19 -5.224 -7.222 0.164 1.00 0.00 H new ATOM 0 HA ILE A 19 -5.067 -4.784 -0.808 1.00 0.00 H new ATOM 0 HB ILE A 19 -5.625 -5.540 2.086 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -7.029 -6.531 0.234 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -7.910 -5.624 1.447 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -6.815 -3.392 2.272 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -5.076 -3.157 1.975 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -6.243 -2.938 0.649 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -8.731 -5.110 -0.798 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -7.996 -3.669 -0.057 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -7.102 -4.589 -1.289 1.00 0.00 H new ATOM 238 N ASN A 20 -2.805 -3.805 -0.317 1.00 0.00 N ATOM 239 CA ASN A 20 -1.602 -3.044 0.002 1.00 0.00 C ATOM 240 C ASN A 20 -1.921 -1.559 0.152 1.00 0.00 C ATOM 241 O ASN A 20 -2.602 -0.971 -0.688 1.00 0.00 O ATOM 242 CB ASN A 20 -0.545 -3.243 -1.086 1.00 0.00 C ATOM 243 CG ASN A 20 0.175 -4.571 -0.957 1.00 0.00 C ATOM 244 OD1 ASN A 20 0.957 -4.779 -0.029 1.00 0.00 O ATOM 245 ND2 ASN A 20 -0.087 -5.479 -1.890 1.00 0.00 N ATOM 0 H ASN A 20 -3.047 -3.816 -1.308 1.00 0.00 H new ATOM 0 HA ASN A 20 -1.211 -3.411 0.951 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.020 -3.184 -2.065 1.00 0.00 H new ATOM 0 HB3 ASN A 20 0.182 -2.432 -1.035 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.367 -6.392 -1.855 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -0.742 -5.264 -2.641 1.00 0.00 H new ATOM 252 N LYS A 21 -1.423 -0.959 1.227 1.00 0.00 N ATOM 253 CA LYS A 21 -1.652 0.458 1.488 1.00 0.00 C ATOM 254 C LYS A 21 -1.573 1.268 0.198 1.00 0.00 C ATOM 255 O LYS A 21 -0.842 0.929 -0.733 1.00 0.00 O ATOM 256 CB LYS A 21 -0.628 0.984 2.496 1.00 0.00 C ATOM 257 CG LYS A 21 -0.702 0.300 3.851 1.00 0.00 C ATOM 258 CD LYS A 21 0.397 0.786 4.781 1.00 0.00 C ATOM 259 CE LYS A 21 1.753 0.222 4.384 1.00 0.00 C ATOM 260 NZ LYS A 21 1.863 -1.230 4.696 1.00 0.00 N ATOM 0 H LYS A 21 -0.858 -1.432 1.932 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.653 0.568 1.905 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.373 0.853 2.086 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.780 2.055 2.630 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -1.675 0.492 4.304 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.619 -0.779 3.720 1.00 0.00 H new ATOM 0 HD2 LYS A 21 0.435 1.875 4.763 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.165 0.492 5.805 1.00 0.00 H new ATOM 0 HE2 LYS A 21 1.913 0.377 3.317 1.00 0.00 H new ATOM 0 HE3 LYS A 21 2.540 0.766 4.906 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 2.854 -1.531 4.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 1.539 -1.402 5.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 1.273 -1.773 4.034 1.00 0.00 H new ATOM 274 N PRO A 22 -2.341 2.366 0.140 1.00 0.00 N ATOM 275 CA PRO A 22 -2.374 3.248 -1.031 1.00 0.00 C ATOM 276 C PRO A 22 -1.076 4.028 -1.205 1.00 0.00 C ATOM 277 O PRO A 22 -0.842 4.641 -2.247 1.00 0.00 O ATOM 278 CB PRO A 22 -3.533 4.200 -0.725 1.00 0.00 C ATOM 279 CG PRO A 22 -3.634 4.209 0.762 1.00 0.00 C ATOM 280 CD PRO A 22 -3.237 2.830 1.212 1.00 0.00 C ATOM 0 HA PRO A 22 -2.497 2.690 -1.959 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.338 5.199 -1.115 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.460 3.855 -1.183 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -2.977 4.964 1.193 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.648 4.447 1.083 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.731 2.852 2.177 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -4.104 2.178 1.322 1.00 0.00 H new ATOM 288 N THR A 23 -0.233 4.003 -0.177 1.00 0.00 N ATOM 289 CA THR A 23 1.042 4.708 -0.216 1.00 0.00 C ATOM 290 C THR A 23 2.158 3.800 -0.721 1.00 0.00 C ATOM 291 O THR A 23 3.179 4.274 -1.218 1.00 0.00 O ATOM 292 CB THR A 23 1.427 5.251 1.173 1.00 0.00 C ATOM 293 OG1 THR A 23 1.592 4.167 2.094 1.00 0.00 O ATOM 294 CG2 THR A 23 0.365 6.208 1.693 1.00 0.00 C ATOM 0 H THR A 23 -0.411 3.502 0.693 1.00 0.00 H new ATOM 0 HA THR A 23 0.919 5.545 -0.904 1.00 0.00 H new ATOM 0 HB THR A 23 2.368 5.794 1.079 1.00 0.00 H new ATOM 0 HG1 THR A 23 1.838 4.520 2.974 1.00 0.00 H new ATOM 0 HG21 THR A 23 0.659 6.579 2.675 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.263 7.047 1.004 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.588 5.685 1.773 1.00 0.00 H new ATOM 302 N ARG A 24 1.955 2.493 -0.591 1.00 0.00 N ATOM 303 CA ARG A 24 2.945 1.519 -1.034 1.00 0.00 C ATOM 304 C ARG A 24 2.557 0.925 -2.386 1.00 0.00 C ATOM 305 O ARG A 24 1.710 0.037 -2.481 1.00 0.00 O ATOM 306 CB ARG A 24 3.092 0.403 0.001 1.00 0.00 C ATOM 307 CG ARG A 24 4.371 -0.405 -0.152 1.00 0.00 C ATOM 308 CD ARG A 24 4.225 -1.797 0.445 1.00 0.00 C ATOM 309 NE ARG A 24 4.609 -1.831 1.853 1.00 0.00 N ATOM 310 CZ ARG A 24 5.007 -2.933 2.479 1.00 0.00 C ATOM 311 NH1 ARG A 24 5.073 -4.085 1.825 1.00 0.00 N ATOM 312 NH2 ARG A 24 5.341 -2.885 3.763 1.00 0.00 N ATOM 0 H ARG A 24 1.114 2.084 -0.183 1.00 0.00 H new ATOM 0 HA ARG A 24 3.900 2.033 -1.143 1.00 0.00 H new ATOM 0 HB2 ARG A 24 3.065 0.839 1.000 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.237 -0.268 -0.077 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.628 -0.486 -1.208 1.00 0.00 H new ATOM 0 HG3 ARG A 24 5.193 0.117 0.337 1.00 0.00 H new ATOM 0 HD2 ARG A 24 3.192 -2.129 0.343 1.00 0.00 H new ATOM 0 HD3 ARG A 24 4.842 -2.499 -0.116 1.00 0.00 H new ATOM 0 HE ARG A 24 4.570 -0.962 2.385 1.00 0.00 H new ATOM 0 HH11 ARG A 24 4.818 -4.127 0.838 1.00 0.00 H new ATOM 0 HH12 ARG A 24 5.379 -4.929 2.309 1.00 0.00 H new ATOM 0 HH21 ARG A 24 5.292 -2.001 4.270 1.00 0.00 H new ATOM 0 HH22 ARG A 24 5.646 -3.732 4.243 1.00 0.00 H new ATOM 326 N PRO A 25 3.189 1.427 -3.456 1.00 0.00 N ATOM 327 CA PRO A 25 2.927 0.962 -4.821 1.00 0.00 C ATOM 328 C PRO A 25 3.440 -0.454 -5.060 1.00 0.00 C ATOM 329 O PRO A 25 3.363 -0.973 -6.172 1.00 0.00 O ATOM 330 CB PRO A 25 3.693 1.962 -5.691 1.00 0.00 C ATOM 331 CG PRO A 25 4.778 2.477 -4.809 1.00 0.00 C ATOM 332 CD PRO A 25 4.210 2.488 -3.417 1.00 0.00 C ATOM 0 HA PRO A 25 1.860 0.918 -5.038 1.00 0.00 H new ATOM 0 HB2 PRO A 25 4.100 1.482 -6.581 1.00 0.00 H new ATOM 0 HB3 PRO A 25 3.044 2.768 -6.033 1.00 0.00 H new ATOM 0 HG2 PRO A 25 5.661 1.841 -4.865 1.00 0.00 H new ATOM 0 HG3 PRO A 25 5.086 3.478 -5.113 1.00 0.00 H new ATOM 0 HD2 PRO A 25 4.976 2.282 -2.669 1.00 0.00 H new ATOM 0 HD3 PRO A 25 3.774 3.456 -3.168 1.00 0.00 H new ATOM 340 N GLY A 26 3.964 -1.074 -4.007 1.00 0.00 N ATOM 341 CA GLY A 26 4.482 -2.424 -4.123 1.00 0.00 C ATOM 342 C GLY A 26 3.775 -3.398 -3.201 1.00 0.00 C ATOM 343 O GLY A 26 3.152 -2.994 -2.219 1.00 0.00 O ATOM 0 H GLY A 26 4.039 -0.665 -3.076 1.00 0.00 H new ATOM 0 HA2 GLY A 26 4.377 -2.763 -5.154 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.548 -2.422 -3.895 1.00 0.00 H new ATOM 347 N CYS A 27 3.871 -4.685 -3.517 1.00 0.00 N ATOM 348 CA CYS A 27 3.234 -5.720 -2.712 1.00 0.00 C ATOM 349 C CYS A 27 4.201 -6.268 -1.666 1.00 0.00 C ATOM 350 O CYS A 27 5.413 -6.089 -1.774 1.00 0.00 O ATOM 351 CB CYS A 27 2.735 -6.857 -3.606 1.00 0.00 C ATOM 352 SG CYS A 27 2.566 -8.457 -2.751 1.00 0.00 S ATOM 0 H CYS A 27 4.384 -5.036 -4.325 1.00 0.00 H new ATOM 0 HA CYS A 27 2.384 -5.272 -2.197 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.768 -6.578 -4.025 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.423 -6.975 -4.443 1.00 0.00 H new ATOM 0 HG CYS A 27 1.368 -8.926 -2.940 1.00 0.00 H new ATOM 357 N GLU A 28 3.654 -6.936 -0.655 1.00 0.00 N ATOM 358 CA GLU A 28 4.469 -7.509 0.410 1.00 0.00 C ATOM 359 C GLU A 28 4.566 -9.025 0.265 1.00 0.00 C ATOM 360 O GLU A 28 5.626 -9.613 0.476 1.00 0.00 O ATOM 361 CB GLU A 28 3.883 -7.153 1.778 1.00 0.00 C ATOM 362 CG GLU A 28 4.630 -7.782 2.942 1.00 0.00 C ATOM 363 CD GLU A 28 6.135 -7.749 2.755 1.00 0.00 C ATOM 364 OE1 GLU A 28 6.694 -6.638 2.639 1.00 0.00 O ATOM 365 OE2 GLU A 28 6.753 -8.833 2.725 1.00 0.00 O ATOM 0 H GLU A 28 2.652 -7.094 -0.551 1.00 0.00 H new ATOM 0 HA GLU A 28 5.472 -7.089 0.332 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.890 -6.069 1.896 1.00 0.00 H new ATOM 0 HB3 GLU A 28 2.841 -7.471 1.811 1.00 0.00 H new ATOM 0 HG2 GLU A 28 4.370 -7.258 3.862 1.00 0.00 H new ATOM 0 HG3 GLU A 28 4.305 -8.816 3.062 1.00 0.00 H new ATOM 372 N MET A 29 3.451 -9.652 -0.097 1.00 0.00 N ATOM 373 CA MET A 29 3.410 -11.099 -0.271 1.00 0.00 C ATOM 374 C MET A 29 4.231 -11.524 -1.484 1.00 0.00 C ATOM 375 O MET A 29 5.350 -12.019 -1.346 1.00 0.00 O ATOM 376 CB MET A 29 1.964 -11.575 -0.427 1.00 0.00 C ATOM 377 CG MET A 29 1.123 -11.384 0.825 1.00 0.00 C ATOM 378 SD MET A 29 1.259 -12.771 1.970 1.00 0.00 S ATOM 379 CE MET A 29 2.178 -12.015 3.309 1.00 0.00 C ATOM 0 H MET A 29 2.564 -9.180 -0.275 1.00 0.00 H new ATOM 0 HA MET A 29 3.842 -11.559 0.618 1.00 0.00 H new ATOM 0 HB2 MET A 29 1.500 -11.036 -1.253 1.00 0.00 H new ATOM 0 HB3 MET A 29 1.965 -12.631 -0.697 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.433 -10.469 1.330 1.00 0.00 H new ATOM 0 HG3 MET A 29 0.079 -11.253 0.541 1.00 0.00 H new ATOM 0 HE1 MET A 29 2.342 -12.749 4.098 1.00 0.00 H new ATOM 0 HE2 MET A 29 3.139 -11.661 2.936 1.00 0.00 H new ATOM 0 HE3 MET A 29 1.612 -11.174 3.709 1.00 0.00 H new ATOM 389 N CYS A 30 3.668 -11.328 -2.672 1.00 0.00 N ATOM 390 CA CYS A 30 4.348 -11.692 -3.910 1.00 0.00 C ATOM 391 C CYS A 30 5.136 -10.509 -4.465 1.00 0.00 C ATOM 392 O CYS A 30 5.493 -10.487 -5.644 1.00 0.00 O ATOM 393 CB CYS A 30 3.335 -12.177 -4.948 1.00 0.00 C ATOM 394 SG CYS A 30 2.149 -10.902 -5.484 1.00 0.00 S ATOM 0 H CYS A 30 2.743 -10.919 -2.804 1.00 0.00 H new ATOM 0 HA CYS A 30 5.046 -12.499 -3.689 1.00 0.00 H new ATOM 0 HB2 CYS A 30 3.874 -12.546 -5.821 1.00 0.00 H new ATOM 0 HB3 CYS A 30 2.783 -13.021 -4.534 1.00 0.00 H new ATOM 0 HG CYS A 30 2.176 -9.906 -4.649 1.00 0.00 H new ATOM 399 N CYS A 31 5.402 -9.529 -3.610 1.00 0.00 N ATOM 400 CA CYS A 31 6.147 -8.342 -4.014 1.00 0.00 C ATOM 401 C CYS A 31 5.843 -7.977 -5.464 1.00 0.00 C ATOM 402 O CYS A 31 6.712 -7.488 -6.187 1.00 0.00 O ATOM 403 CB CYS A 31 7.649 -8.572 -3.838 1.00 0.00 C ATOM 404 SG CYS A 31 8.205 -8.526 -2.118 1.00 0.00 S ATOM 0 H CYS A 31 5.113 -9.532 -2.632 1.00 0.00 H new ATOM 0 HA CYS A 31 5.837 -7.514 -3.377 1.00 0.00 H new ATOM 0 HB2 CYS A 31 7.911 -9.539 -4.268 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.191 -7.814 -4.404 1.00 0.00 H new ATOM 0 HG CYS A 31 9.488 -8.733 -2.071 1.00 0.00 H new ATOM 410 N ARG A 32 4.606 -8.221 -5.883 1.00 0.00 N ATOM 411 CA ARG A 32 4.188 -7.921 -7.247 1.00 0.00 C ATOM 412 C ARG A 32 3.857 -6.439 -7.401 1.00 0.00 C ATOM 413 O ARG A 32 2.948 -5.926 -6.750 1.00 0.00 O ATOM 414 CB ARG A 32 2.973 -8.769 -7.629 1.00 0.00 C ATOM 415 CG ARG A 32 2.466 -8.505 -9.038 1.00 0.00 C ATOM 416 CD ARG A 32 1.724 -9.710 -9.596 1.00 0.00 C ATOM 417 NE ARG A 32 2.637 -10.767 -10.021 1.00 0.00 N ATOM 418 CZ ARG A 32 3.214 -10.803 -11.218 1.00 0.00 C ATOM 419 NH1 ARG A 32 2.973 -9.845 -12.103 1.00 0.00 N ATOM 420 NH2 ARG A 32 4.034 -11.798 -11.530 1.00 0.00 N ATOM 0 H ARG A 32 3.875 -8.626 -5.297 1.00 0.00 H new ATOM 0 HA ARG A 32 5.015 -8.162 -7.915 1.00 0.00 H new ATOM 0 HB2 ARG A 32 3.233 -9.824 -7.537 1.00 0.00 H new ATOM 0 HB3 ARG A 32 2.168 -8.576 -6.920 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.804 -7.639 -9.032 1.00 0.00 H new ATOM 0 HG3 ARG A 32 3.306 -8.260 -9.688 1.00 0.00 H new ATOM 0 HD2 ARG A 32 1.045 -10.101 -8.838 1.00 0.00 H new ATOM 0 HD3 ARG A 32 1.111 -9.398 -10.442 1.00 0.00 H new ATOM 0 HE ARG A 32 2.843 -11.519 -9.363 1.00 0.00 H new ATOM 0 HH11 ARG A 32 2.344 -9.078 -11.866 1.00 0.00 H new ATOM 0 HH12 ARG A 32 3.417 -9.875 -13.021 1.00 0.00 H new ATOM 0 HH21 ARG A 32 4.222 -12.536 -10.851 1.00 0.00 H new ATOM 0 HH22 ARG A 32 4.476 -11.825 -12.449 1.00 0.00 H new ATOM 434 N ALA A 33 4.601 -5.759 -8.267 1.00 0.00 N ATOM 435 CA ALA A 33 4.386 -4.337 -8.507 1.00 0.00 C ATOM 436 C ALA A 33 2.897 -4.010 -8.564 1.00 0.00 C ATOM 437 O ALA A 33 2.090 -4.823 -9.014 1.00 0.00 O ATOM 438 CB ALA A 33 5.072 -3.910 -9.796 1.00 0.00 C ATOM 0 H ALA A 33 5.358 -6.170 -8.814 1.00 0.00 H new ATOM 0 HA ALA A 33 4.822 -3.783 -7.676 1.00 0.00 H new ATOM 0 HB1 ALA A 33 4.903 -2.846 -9.963 1.00 0.00 H new ATOM 0 HB2 ALA A 33 6.143 -4.100 -9.719 1.00 0.00 H new ATOM 0 HB3 ALA A 33 4.662 -4.478 -10.631 1.00 0.00 H new ATOM 444 N ARG A 34 2.541 -2.814 -8.105 1.00 0.00 N ATOM 445 CA ARG A 34 1.150 -2.381 -8.103 1.00 0.00 C ATOM 446 C ARG A 34 0.669 -2.085 -9.520 1.00 0.00 C ATOM 447 O ARG A 34 1.394 -1.527 -10.344 1.00 0.00 O ATOM 448 CB ARG A 34 0.983 -1.137 -7.227 1.00 0.00 C ATOM 449 CG ARG A 34 -0.406 -0.523 -7.300 1.00 0.00 C ATOM 450 CD ARG A 34 -0.411 0.905 -6.776 1.00 0.00 C ATOM 451 NE ARG A 34 0.424 1.789 -7.585 1.00 0.00 N ATOM 452 CZ ARG A 34 0.267 3.107 -7.634 1.00 0.00 C ATOM 453 NH1 ARG A 34 -0.688 3.691 -6.923 1.00 0.00 N ATOM 454 NH2 ARG A 34 1.067 3.844 -8.394 1.00 0.00 N ATOM 0 H ARG A 34 3.197 -2.129 -7.730 1.00 0.00 H new ATOM 0 HA ARG A 34 0.545 -3.190 -7.695 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.201 -1.400 -6.192 1.00 0.00 H new ATOM 0 HB3 ARG A 34 1.718 -0.390 -7.528 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.757 -0.534 -8.332 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -1.103 -1.127 -6.720 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -1.433 1.283 -6.764 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.056 0.914 -5.746 1.00 0.00 H new ATOM 0 HE ARG A 34 1.169 1.371 -8.143 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.304 3.128 -6.337 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -0.806 4.703 -6.962 1.00 0.00 H new ATOM 0 HH21 ARG A 34 1.803 3.398 -8.941 1.00 0.00 H new ATOM 0 HH22 ARG A 34 0.946 4.856 -8.431 1.00 0.00 H new ATOM 468 N PRO A 35 -0.582 -2.469 -9.814 1.00 0.00 N ATOM 469 CA PRO A 35 -1.187 -2.256 -11.132 1.00 0.00 C ATOM 470 C PRO A 35 -1.470 -0.784 -11.409 1.00 0.00 C ATOM 471 O PRO A 35 -1.691 -0.001 -10.485 1.00 0.00 O ATOM 472 CB PRO A 35 -2.496 -3.046 -11.053 1.00 0.00 C ATOM 473 CG PRO A 35 -2.822 -3.095 -9.600 1.00 0.00 C ATOM 474 CD PRO A 35 -1.502 -3.141 -8.881 1.00 0.00 C ATOM 0 HA PRO A 35 -0.528 -2.575 -11.939 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -3.288 -2.557 -11.620 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -2.379 -4.048 -11.467 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -3.400 -2.221 -9.300 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -3.425 -3.972 -9.365 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -1.549 -2.626 -7.922 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -1.191 -4.166 -8.678 1.00 0.00 H new