USER MOD reduce.3.24.130724 H: found=0, std=0, add=248, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 244 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 Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 3:sc= 0.162! USER MOD Single : A 28 SER OG : rot -114:sc= -0.444 USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc=-0.00375 USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 45 N LYS A 3 -10.841 -7.182 -0.310 1.00 0.00 N ATOM 46 CA LYS A 3 -11.131 -5.898 -1.001 1.00 0.00 C ATOM 47 C LYS A 3 -10.345 -4.758 -0.295 1.00 0.00 C ATOM 48 O LYS A 3 -10.864 -4.068 0.588 1.00 0.00 O ATOM 49 CB LYS A 3 -12.674 -5.686 -1.051 1.00 0.00 C ATOM 50 CG LYS A 3 -13.181 -4.440 -1.815 1.00 0.00 C ATOM 51 CD LYS A 3 -12.899 -4.444 -3.332 1.00 0.00 C ATOM 52 CE LYS A 3 -13.470 -3.203 -4.041 1.00 0.00 C ATOM 53 NZ LYS A 3 -13.183 -3.231 -5.487 1.00 0.00 N ATOM 0 HA LYS A 3 -10.793 -5.905 -2.037 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -13.124 -6.569 -1.504 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -13.043 -5.630 -0.027 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -14.256 -4.351 -1.661 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -12.722 -3.553 -1.378 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -11.823 -4.490 -3.498 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -13.329 -5.342 -3.776 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -14.547 -3.155 -3.883 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -13.043 -2.302 -3.601 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -13.581 -2.382 -5.936 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -12.154 -3.252 -5.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -13.612 -4.079 -5.910 1.00 0.00 H new ATOM 66 N CYS A 4 -9.088 -4.577 -0.753 1.00 0.00 N ATOM 67 CA CYS A 4 -8.136 -3.477 -0.383 1.00 0.00 C ATOM 68 C CYS A 4 -8.034 -3.040 1.111 1.00 0.00 C ATOM 69 O CYS A 4 -8.506 -3.704 2.040 1.00 0.00 O ATOM 70 CB CYS A 4 -8.419 -2.408 -1.434 1.00 0.00 C ATOM 71 SG CYS A 4 -10.070 -1.787 -1.077 1.00 0.00 S ATOM 0 H CYS A 4 -8.676 -5.222 -1.427 1.00 0.00 H new ATOM 0 HA CYS A 4 -7.101 -3.817 -0.414 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.682 -1.607 -1.384 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -8.368 -2.826 -2.439 1.00 0.00 H new ATOM 76 N ILE A 5 -7.298 -1.943 1.294 1.00 0.00 N ATOM 77 CA ILE A 5 -6.759 -1.505 2.600 1.00 0.00 C ATOM 78 C ILE A 5 -7.441 -0.169 3.047 1.00 0.00 C ATOM 79 O ILE A 5 -8.068 -0.135 4.108 1.00 0.00 O ATOM 80 CB ILE A 5 -5.198 -1.423 2.433 1.00 0.00 C ATOM 81 CG1 ILE A 5 -4.474 -2.673 1.834 1.00 0.00 C ATOM 82 CG2 ILE A 5 -4.487 -0.893 3.673 1.00 0.00 C ATOM 83 CD1 ILE A 5 -4.098 -3.824 2.751 1.00 0.00 C ATOM 0 H ILE A 5 -7.050 -1.316 0.529 1.00 0.00 H new ATOM 0 HA ILE A 5 -6.980 -2.204 3.407 1.00 0.00 H new ATOM 0 HB ILE A 5 -5.104 -0.680 1.641 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -5.112 -3.076 1.047 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -3.559 -2.324 1.355 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -3.413 -0.862 3.491 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -4.846 0.111 3.897 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -4.693 -1.549 4.519 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -3.605 -4.605 2.172 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -3.421 -3.465 3.526 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -4.998 -4.229 3.214 1.00 0.00 H new ATOM 95 N ALA A 6 -7.254 0.924 2.266 1.00 0.00 N ATOM 96 CA ALA A 6 -7.636 2.317 2.630 1.00 0.00 C ATOM 97 C ALA A 6 -6.832 2.920 3.831 1.00 0.00 C ATOM 98 O ALA A 6 -7.412 3.296 4.855 1.00 0.00 O ATOM 99 CB ALA A 6 -9.169 2.497 2.729 1.00 0.00 C ATOM 0 H ALA A 6 -6.823 0.863 1.343 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.320 2.937 1.791 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -9.398 3.529 2.997 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -9.626 2.262 1.768 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -9.565 1.828 3.493 1.00 0.00 H new ATOM 105 N LYS A 7 -5.493 3.027 3.687 1.00 0.00 N ATOM 106 CA LYS A 7 -4.599 3.704 4.660 1.00 0.00 C ATOM 107 C LYS A 7 -3.195 3.837 4.008 1.00 0.00 C ATOM 108 O LYS A 7 -2.613 2.864 3.514 1.00 0.00 O ATOM 109 CB LYS A 7 -4.483 3.071 6.086 1.00 0.00 C ATOM 110 CG LYS A 7 -4.420 1.536 6.220 1.00 0.00 C ATOM 111 CD LYS A 7 -4.117 1.052 7.654 1.00 0.00 C ATOM 112 CE LYS A 7 -4.317 -0.459 7.893 1.00 0.00 C ATOM 113 NZ LYS A 7 -3.302 -1.302 7.235 1.00 0.00 N ATOM 0 H LYS A 7 -4.994 2.643 2.884 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.066 4.668 4.863 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.588 3.479 6.555 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.336 3.418 6.670 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.370 1.112 5.896 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.654 1.152 5.547 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.086 1.309 7.897 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.754 1.601 8.348 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.299 -0.654 8.965 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.305 -0.747 7.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -3.498 -2.303 7.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.333 -1.144 6.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.358 -1.054 7.595 1.00 0.00 H new ATOM 126 N ASP A 8 -2.628 5.056 4.079 1.00 0.00 N ATOM 127 CA ASP A 8 -1.233 5.362 3.744 1.00 0.00 C ATOM 128 C ASP A 8 -0.275 4.709 4.781 1.00 0.00 C ATOM 129 O ASP A 8 -0.515 4.763 5.993 1.00 0.00 O ATOM 130 CB ASP A 8 -1.154 6.906 3.822 1.00 0.00 C ATOM 131 CG ASP A 8 -1.782 7.743 2.687 1.00 0.00 C ATOM 132 OD1 ASP A 8 -2.596 7.312 1.871 1.00 0.00 O ATOM 133 OD2 ASP A 8 -1.319 9.034 2.697 1.00 0.00 O ATOM 0 H ASP A 8 -3.149 5.879 4.382 1.00 0.00 H new ATOM 0 HA ASP A 8 -0.939 4.980 2.766 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -1.623 7.213 4.757 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -0.101 7.179 3.889 1.00 0.00 H new ATOM 139 N TYR A 9 0.813 4.096 4.283 1.00 0.00 N ATOM 140 CA TYR A 9 1.699 3.192 5.068 1.00 0.00 C ATOM 141 C TYR A 9 0.960 1.862 5.499 1.00 0.00 C ATOM 142 O TYR A 9 1.173 1.331 6.595 1.00 0.00 O ATOM 143 CB TYR A 9 2.448 3.822 6.282 1.00 0.00 C ATOM 144 CG TYR A 9 3.073 5.222 6.161 1.00 0.00 C ATOM 145 CD1 TYR A 9 2.329 6.351 6.525 1.00 0.00 C ATOM 146 CD2 TYR A 9 4.406 5.379 5.768 1.00 0.00 C ATOM 147 CE1 TYR A 9 2.903 7.617 6.492 1.00 0.00 C ATOM 148 CE2 TYR A 9 4.985 6.646 5.750 1.00 0.00 C ATOM 149 CZ TYR A 9 4.237 7.763 6.123 1.00 0.00 C ATOM 150 OH TYR A 9 4.806 9.009 6.095 1.00 0.00 O ATOM 0 H TYR A 9 1.113 4.210 3.315 1.00 0.00 H new ATOM 0 HA TYR A 9 2.491 2.961 4.355 1.00 0.00 H new ATOM 0 HB2 TYR A 9 1.746 3.852 7.115 1.00 0.00 H new ATOM 0 HB3 TYR A 9 3.246 3.134 6.562 1.00 0.00 H new ATOM 0 HD1 TYR A 9 1.300 6.237 6.834 1.00 0.00 H new ATOM 0 HD2 TYR A 9 4.988 4.516 5.478 1.00 0.00 H new ATOM 0 HE1 TYR A 9 2.315 8.485 6.752 1.00 0.00 H new ATOM 0 HE2 TYR A 9 6.015 6.764 5.447 1.00 0.00 H new ATOM 0 HH TYR A 9 5.743 8.935 5.818 1.00 0.00 H new ATOM 160 N GLY A 10 0.058 1.353 4.643 1.00 0.00 N ATOM 161 CA GLY A 10 -0.875 0.259 4.994 1.00 0.00 C ATOM 162 C GLY A 10 -0.327 -1.089 4.504 1.00 0.00 C ATOM 163 O GLY A 10 0.148 -1.175 3.375 1.00 0.00 O ATOM 0 H GLY A 10 -0.048 1.687 3.685 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.020 0.229 6.074 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.851 0.447 4.546 1.00 0.00 H new ATOM 167 N ARG A 11 -0.349 -2.085 5.403 1.00 0.00 N ATOM 168 CA ARG A 11 0.328 -3.406 5.328 1.00 0.00 C ATOM 169 C ARG A 11 -0.362 -4.360 4.315 1.00 0.00 C ATOM 170 O ARG A 11 -0.962 -5.407 4.572 1.00 0.00 O ATOM 171 CB ARG A 11 0.421 -4.012 6.765 1.00 0.00 C ATOM 172 CG ARG A 11 1.674 -3.652 7.597 1.00 0.00 C ATOM 173 CD ARG A 11 1.911 -2.151 7.862 1.00 0.00 C ATOM 174 NE ARG A 11 3.168 -1.954 8.651 1.00 0.00 N ATOM 175 CZ ARG A 11 3.934 -0.943 8.776 1.00 0.00 C ATOM 176 NH1 ARG A 11 3.713 0.218 8.167 1.00 0.00 N ATOM 177 NH2 ARG A 11 4.999 -1.053 9.549 1.00 0.00 N ATOM 0 H ARG A 11 -0.878 -1.989 6.270 1.00 0.00 H new ATOM 0 HA ARG A 11 1.339 -3.270 4.945 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -0.460 -3.696 7.324 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.371 -5.097 6.679 1.00 0.00 H new ATOM 0 HG2 ARG A 11 1.605 -4.162 8.558 1.00 0.00 H new ATOM 0 HG3 ARG A 11 2.550 -4.052 7.086 1.00 0.00 H new ATOM 0 HD2 ARG A 11 1.980 -1.614 6.916 1.00 0.00 H new ATOM 0 HD3 ARG A 11 1.064 -1.733 8.405 1.00 0.00 H new ATOM 0 HE ARG A 11 3.463 -2.773 9.182 1.00 0.00 H new ATOM 0 HH11 ARG A 11 2.897 0.331 7.565 1.00 0.00 H new ATOM 0 HH12 ARG A 11 4.359 0.996 8.302 1.00 0.00 H new ATOM 0 HH21 ARG A 11 5.192 -1.932 10.029 1.00 0.00 H new ATOM 0 HH22 ARG A 11 5.628 -0.259 9.666 1.00 0.00 H new ATOM 190 N CYS A 12 -0.043 -3.915 3.122 1.00 0.00 N ATOM 191 CA CYS A 12 -0.532 -4.453 1.826 1.00 0.00 C ATOM 192 C CYS A 12 0.045 -5.841 1.461 1.00 0.00 C ATOM 193 O CYS A 12 0.870 -6.409 2.186 1.00 0.00 O ATOM 194 CB CYS A 12 -0.298 -3.373 0.765 1.00 0.00 C ATOM 195 SG CYS A 12 1.407 -2.817 0.615 1.00 0.00 S ATOM 0 H CYS A 12 0.595 -3.129 2.998 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.599 -4.665 1.896 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.627 -3.756 -0.201 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.926 -2.513 0.998 1.00 0.00 H new ATOM 200 N LYS A 13 -0.444 -6.425 0.353 1.00 0.00 N ATOM 201 CA LYS A 13 0.162 -7.658 -0.194 1.00 0.00 C ATOM 202 C LYS A 13 0.465 -7.509 -1.704 1.00 0.00 C ATOM 203 O LYS A 13 -0.064 -6.653 -2.424 1.00 0.00 O ATOM 204 CB LYS A 13 -0.720 -8.896 0.123 1.00 0.00 C ATOM 205 CG LYS A 13 -2.118 -8.974 -0.532 1.00 0.00 C ATOM 206 CD LYS A 13 -2.725 -10.384 -0.449 1.00 0.00 C ATOM 207 CE LYS A 13 -3.353 -10.728 0.916 1.00 0.00 C ATOM 208 NZ LYS A 13 -3.973 -12.064 0.901 1.00 0.00 N ATOM 0 H LYS A 13 -1.242 -6.073 -0.175 1.00 0.00 H new ATOM 0 HA LYS A 13 1.121 -7.821 0.299 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -0.164 -9.787 -0.169 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -0.854 -8.944 1.204 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -2.786 -8.264 -0.043 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -2.044 -8.674 -1.577 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -3.487 -10.484 -1.221 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.948 -11.115 -0.672 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.587 -10.689 1.691 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -4.103 -9.980 1.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -4.386 -12.265 1.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -4.720 -12.092 0.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -3.251 -12.779 0.681 1.00 0.00 H new ATOM 221 N TRP A 14 1.386 -8.377 -2.138 1.00 0.00 N ATOM 222 CA TRP A 14 1.669 -8.604 -3.574 1.00 0.00 C ATOM 223 C TRP A 14 0.998 -9.972 -3.880 1.00 0.00 C ATOM 224 O TRP A 14 1.573 -11.047 -3.677 1.00 0.00 O ATOM 225 CB TRP A 14 3.186 -8.535 -3.844 1.00 0.00 C ATOM 226 CG TRP A 14 3.910 -7.178 -3.679 1.00 0.00 C ATOM 227 CD1 TRP A 14 3.413 -5.845 -3.477 1.00 0.00 C ATOM 228 CD2 TRP A 14 5.293 -7.047 -3.727 1.00 0.00 C ATOM 229 NE1 TRP A 14 4.470 -4.925 -3.432 1.00 0.00 N ATOM 230 CE2 TRP A 14 5.616 -5.678 -3.588 1.00 0.00 C ATOM 231 CE3 TRP A 14 6.327 -8.015 -3.866 1.00 0.00 C ATOM 232 CZ2 TRP A 14 6.970 -5.260 -3.600 1.00 0.00 C ATOM 233 CZ3 TRP A 14 7.653 -7.581 -3.862 1.00 0.00 C ATOM 234 CH2 TRP A 14 7.970 -6.224 -3.732 1.00 0.00 C ATOM 0 H TRP A 14 1.958 -8.944 -1.512 1.00 0.00 H new ATOM 0 HA TRP A 14 1.266 -7.842 -4.241 1.00 0.00 H new ATOM 0 HB2 TRP A 14 3.672 -9.251 -3.182 1.00 0.00 H new ATOM 0 HB3 TRP A 14 3.356 -8.878 -4.865 1.00 0.00 H new ATOM 0 HD1 TRP A 14 2.369 -5.587 -3.374 1.00 0.00 H new ATOM 0 HE1 TRP A 14 4.406 -3.914 -3.310 1.00 0.00 H new ATOM 0 HE3 TRP A 14 6.090 -9.063 -3.972 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 7.223 -4.214 -3.509 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 8.449 -8.305 -3.961 1.00 0.00 H new ATOM 0 HH2 TRP A 14 9.006 -5.918 -3.734 1.00 0.00 H new ATOM 245 N GLY A 15 -0.263 -9.881 -4.308 1.00 0.00 N ATOM 246 CA GLY A 15 -1.188 -11.030 -4.395 1.00 0.00 C ATOM 247 C GLY A 15 -2.516 -10.479 -4.901 1.00 0.00 C ATOM 248 O GLY A 15 -2.848 -10.553 -6.088 1.00 0.00 O ATOM 0 H GLY A 15 -0.682 -9.001 -4.609 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.800 -11.790 -5.073 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -1.310 -11.504 -3.421 1.00 0.00 H new ATOM 252 N GLY A 16 -3.233 -9.925 -3.932 1.00 0.00 N ATOM 253 CA GLY A 16 -4.355 -9.028 -4.228 1.00 0.00 C ATOM 254 C GLY A 16 -5.448 -8.858 -3.159 1.00 0.00 C ATOM 255 O GLY A 16 -6.023 -9.781 -2.579 1.00 0.00 O ATOM 0 H GLY A 16 -3.063 -10.076 -2.938 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -3.945 -8.042 -4.445 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -4.834 -9.383 -5.141 1.00 0.00 H new ATOM 259 N THR A 17 -5.723 -7.568 -3.081 1.00 0.00 N ATOM 260 CA THR A 17 -6.513 -6.830 -2.069 1.00 0.00 C ATOM 261 C THR A 17 -6.164 -5.323 -2.436 1.00 0.00 C ATOM 262 O THR A 17 -7.043 -4.621 -2.925 1.00 0.00 O ATOM 263 CB THR A 17 -6.206 -7.083 -0.521 1.00 0.00 C ATOM 264 OG1 THR A 17 -6.134 -8.464 -0.199 1.00 0.00 O ATOM 265 CG2 THR A 17 -7.053 -6.412 0.536 1.00 0.00 C ATOM 0 H THR A 17 -5.368 -6.930 -3.793 1.00 0.00 H new ATOM 0 HA THR A 17 -7.553 -7.151 -2.129 1.00 0.00 H new ATOM 0 HB THR A 17 -5.243 -6.575 -0.463 1.00 0.00 H new ATOM 0 HG1 THR A 17 -6.238 -8.996 -1.015 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.697 -6.701 1.525 1.00 0.00 H new ATOM 0 HG22 THR A 17 -6.981 -5.330 0.427 1.00 0.00 H new ATOM 0 HG23 THR A 17 -8.092 -6.721 0.420 1.00 0.00 H new ATOM 273 N PRO A 18 -4.890 -4.830 -2.301 1.00 0.00 N ATOM 274 CA PRO A 18 -4.422 -3.457 -2.122 1.00 0.00 C ATOM 275 C PRO A 18 -4.954 -2.086 -2.454 1.00 0.00 C ATOM 276 O PRO A 18 -5.816 -1.858 -3.304 1.00 0.00 O ATOM 277 CB PRO A 18 -2.899 -3.633 -1.812 1.00 0.00 C ATOM 278 CG PRO A 18 -2.921 -4.873 -0.911 1.00 0.00 C ATOM 279 CD PRO A 18 -3.724 -5.619 -1.977 1.00 0.00 C ATOM 0 HA PRO A 18 -5.325 -3.029 -1.688 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -2.311 -3.791 -2.716 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -2.479 -2.764 -1.306 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -1.942 -5.299 -0.690 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -3.433 -4.740 0.042 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.116 -5.781 -2.867 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -4.020 -6.602 -1.611 1.00 0.00 H new ATOM 287 N CYS A 19 -4.354 -1.247 -1.567 1.00 0.00 N ATOM 288 CA CYS A 19 -4.791 0.041 -1.114 1.00 0.00 C ATOM 289 C CYS A 19 -5.717 0.762 -2.055 1.00 0.00 C ATOM 290 O CYS A 19 -5.527 1.003 -3.249 1.00 0.00 O ATOM 291 CB CYS A 19 -3.715 0.931 -0.521 1.00 0.00 C ATOM 292 SG CYS A 19 -2.778 0.024 0.720 1.00 0.00 S ATOM 0 H CYS A 19 -3.471 -1.509 -1.128 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.411 -0.220 -0.257 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.047 1.281 -1.308 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.169 1.814 -0.072 1.00 0.00 H new ATOM 297 N CYS A 20 -6.839 0.910 -1.422 1.00 0.00 N ATOM 298 CA CYS A 20 -8.054 1.233 -2.123 1.00 0.00 C ATOM 299 C CYS A 20 -7.997 2.706 -2.598 1.00 0.00 C ATOM 300 O CYS A 20 -7.214 3.545 -2.130 1.00 0.00 O ATOM 301 CB CYS A 20 -9.223 0.895 -1.230 1.00 0.00 C ATOM 302 SG CYS A 20 -10.322 -0.175 -2.116 1.00 0.00 S ATOM 0 H CYS A 20 -6.944 0.812 -0.412 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.179 0.642 -3.030 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -8.875 0.409 -0.319 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -9.743 1.804 -0.927 1.00 0.00 H new ATOM 307 N ARG A 21 -8.782 2.945 -3.634 1.00 0.00 N ATOM 308 CA ARG A 21 -8.794 4.258 -4.350 1.00 0.00 C ATOM 309 C ARG A 21 -7.384 4.675 -4.944 1.00 0.00 C ATOM 310 O ARG A 21 -6.895 5.784 -4.701 1.00 0.00 O ATOM 311 CB ARG A 21 -9.471 5.375 -3.471 1.00 0.00 C ATOM 312 CG ARG A 21 -10.523 4.957 -2.396 1.00 0.00 C ATOM 313 CD ARG A 21 -11.255 6.133 -1.715 1.00 0.00 C ATOM 314 NE ARG A 21 -10.396 6.943 -0.808 1.00 0.00 N ATOM 315 CZ ARG A 21 -10.147 6.654 0.486 1.00 0.00 C ATOM 316 NH1 ARG A 21 -10.632 5.586 1.117 1.00 0.00 N ATOM 317 NH2 ARG A 21 -9.376 7.477 1.172 1.00 0.00 N ATOM 0 H ARG A 21 -9.431 2.258 -4.018 1.00 0.00 H new ATOM 0 HA ARG A 21 -9.418 4.132 -5.235 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -8.676 5.919 -2.960 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -9.954 6.079 -4.148 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -11.264 4.309 -2.865 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -10.023 4.366 -1.629 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -11.667 6.785 -2.485 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -12.097 5.741 -1.145 1.00 0.00 H new ATOM 0 HE ARG A 21 -9.962 7.781 -1.195 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -11.231 4.928 0.619 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -10.404 5.426 2.098 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -8.986 8.305 0.722 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -9.170 7.285 2.152 1.00 0.00 H new ATOM 330 N GLY A 22 -6.716 3.753 -5.676 1.00 0.00 N ATOM 331 CA GLY A 22 -5.299 3.914 -6.115 1.00 0.00 C ATOM 332 C GLY A 22 -4.227 3.447 -5.088 1.00 0.00 C ATOM 333 O GLY A 22 -4.394 3.669 -3.884 1.00 0.00 O ATOM 0 H GLY A 22 -7.138 2.876 -5.981 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -5.158 3.357 -7.041 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.124 4.965 -6.345 1.00 0.00 H new ATOM 337 N ARG A 23 -3.114 2.835 -5.564 1.00 0.00 N ATOM 338 CA ARG A 23 -2.028 2.311 -4.674 1.00 0.00 C ATOM 339 C ARG A 23 -0.606 2.238 -5.317 1.00 0.00 C ATOM 340 O ARG A 23 -0.417 2.225 -6.538 1.00 0.00 O ATOM 341 CB ARG A 23 -2.354 0.917 -4.049 1.00 0.00 C ATOM 342 CG ARG A 23 -2.379 -0.370 -4.911 1.00 0.00 C ATOM 343 CD ARG A 23 -3.698 -0.660 -5.649 1.00 0.00 C ATOM 344 NE ARG A 23 -3.772 -0.031 -6.990 1.00 0.00 N ATOM 345 CZ ARG A 23 -4.915 0.290 -7.628 1.00 0.00 C ATOM 346 NH1 ARG A 23 -6.132 0.079 -7.129 1.00 0.00 N ATOM 347 NH2 ARG A 23 -4.823 0.850 -8.819 1.00 0.00 N ATOM 0 H ARG A 23 -2.938 2.688 -6.558 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.998 3.071 -3.893 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -1.630 0.750 -3.251 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.333 1.002 -3.578 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.579 -0.305 -5.649 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.151 -1.220 -4.267 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -3.818 -1.738 -5.754 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.531 -0.305 -5.042 1.00 0.00 H new ATOM 0 HE ARG A 23 -2.893 0.174 -7.465 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.239 -0.350 -6.210 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.957 0.347 -7.666 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -3.906 1.027 -9.230 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -5.669 1.105 -9.329 1.00 0.00 H new ATOM 360 N GLY A 24 0.372 2.122 -4.404 1.00 0.00 N ATOM 361 CA GLY A 24 1.757 1.715 -4.707 1.00 0.00 C ATOM 362 C GLY A 24 2.295 1.085 -3.422 1.00 0.00 C ATOM 363 O GLY A 24 2.577 1.738 -2.416 1.00 0.00 O ATOM 0 H GLY A 24 0.220 2.312 -3.413 1.00 0.00 H new ATOM 0 HA2 GLY A 24 1.784 1.004 -5.533 1.00 0.00 H new ATOM 0 HA3 GLY A 24 2.361 2.572 -5.005 1.00 0.00 H new ATOM 367 N CYS A 25 2.358 -0.228 -3.535 1.00 0.00 N ATOM 368 CA CYS A 25 2.734 -1.148 -2.432 1.00 0.00 C ATOM 369 C CYS A 25 4.221 -1.549 -2.576 1.00 0.00 C ATOM 370 O CYS A 25 4.642 -2.035 -3.630 1.00 0.00 O ATOM 371 CB CYS A 25 1.805 -2.394 -2.401 1.00 0.00 C ATOM 372 SG CYS A 25 2.216 -3.521 -1.079 1.00 0.00 S ATOM 0 H CYS A 25 2.148 -0.714 -4.407 1.00 0.00 H new ATOM 0 HA CYS A 25 2.605 -0.633 -1.480 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.771 -2.069 -2.289 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.873 -2.918 -3.355 1.00 0.00 H new ATOM 377 N ILE A 26 5.000 -1.321 -1.505 1.00 0.00 N ATOM 378 CA ILE A 26 6.366 -1.895 -1.353 1.00 0.00 C ATOM 379 C ILE A 26 6.276 -2.803 -0.103 1.00 0.00 C ATOM 380 O ILE A 26 5.786 -2.405 0.962 1.00 0.00 O ATOM 381 CB ILE A 26 7.553 -0.909 -1.144 1.00 0.00 C ATOM 382 CG1 ILE A 26 7.645 0.277 -2.148 1.00 0.00 C ATOM 383 CG2 ILE A 26 8.892 -1.678 -0.969 1.00 0.00 C ATOM 384 CD1 ILE A 26 7.589 -0.043 -3.652 1.00 0.00 C ATOM 0 H ILE A 26 4.711 -0.738 -0.719 1.00 0.00 H new ATOM 0 HA ILE A 26 6.606 -2.381 -2.299 1.00 0.00 H new ATOM 0 HB ILE A 26 7.331 -0.395 -0.209 1.00 0.00 H new ATOM 0 HG12 ILE A 26 6.833 0.968 -1.923 1.00 0.00 H new ATOM 0 HG13 ILE A 26 8.577 0.807 -1.954 1.00 0.00 H new ATOM 0 HG21 ILE A 26 9.704 -0.966 -0.825 1.00 0.00 H new ATOM 0 HG22 ILE A 26 8.825 -2.333 -0.100 1.00 0.00 H new ATOM 0 HG23 ILE A 26 9.087 -2.276 -1.859 1.00 0.00 H new ATOM 0 HD11 ILE A 26 7.664 0.882 -4.224 1.00 0.00 H new ATOM 0 HD12 ILE A 26 8.417 -0.701 -3.915 1.00 0.00 H new ATOM 0 HD13 ILE A 26 6.645 -0.537 -3.884 1.00 0.00 H new ATOM 396 N CYS A 27 6.838 -4.005 -0.274 1.00 0.00 N ATOM 397 CA CYS A 27 6.732 -5.094 0.718 1.00 0.00 C ATOM 398 C CYS A 27 8.072 -5.645 1.279 1.00 0.00 C ATOM 399 O CYS A 27 9.163 -5.280 0.830 1.00 0.00 O ATOM 400 CB CYS A 27 5.863 -6.226 0.137 1.00 0.00 C ATOM 401 SG CYS A 27 4.235 -5.636 -0.306 1.00 0.00 S ATOM 0 H CYS A 27 7.380 -4.255 -1.101 1.00 0.00 H new ATOM 0 HA CYS A 27 6.261 -4.646 1.593 1.00 0.00 H new ATOM 0 HB2 CYS A 27 6.351 -6.647 -0.742 1.00 0.00 H new ATOM 0 HB3 CYS A 27 5.774 -7.030 0.868 1.00 0.00 H new ATOM 406 N SER A 28 7.948 -6.539 2.287 1.00 0.00 N ATOM 407 CA SER A 28 9.068 -7.204 2.969 1.00 0.00 C ATOM 408 C SER A 28 8.979 -8.722 2.820 1.00 0.00 C ATOM 409 O SER A 28 7.934 -9.347 3.019 1.00 0.00 O ATOM 410 CB SER A 28 9.063 -6.941 4.466 1.00 0.00 C ATOM 411 OG SER A 28 7.772 -6.856 5.025 1.00 0.00 O ATOM 0 H SER A 28 7.039 -6.821 2.654 1.00 0.00 H new ATOM 0 HA SER A 28 9.969 -6.801 2.506 1.00 0.00 H new ATOM 0 HB2 SER A 28 9.614 -7.737 4.967 1.00 0.00 H new ATOM 0 HB3 SER A 28 9.596 -6.011 4.664 1.00 0.00 H new ATOM 0 HG SER A 28 7.616 -5.945 5.352 1.00 0.00 H new ATOM 417 N ILE A 29 10.190 -9.183 2.516 1.00 0.00 N ATOM 418 CA ILE A 29 10.645 -10.539 2.042 1.00 0.00 C ATOM 419 C ILE A 29 9.555 -11.667 1.991 1.00 0.00 C ATOM 420 O ILE A 29 9.674 -12.746 2.577 1.00 0.00 O ATOM 421 CB ILE A 29 12.005 -10.920 2.755 1.00 0.00 C ATOM 422 CG1 ILE A 29 13.106 -9.800 2.732 1.00 0.00 C ATOM 423 CG2 ILE A 29 12.658 -12.200 2.160 1.00 0.00 C ATOM 424 CD1 ILE A 29 14.103 -9.857 3.896 1.00 0.00 C ATOM 0 H ILE A 29 10.992 -8.558 2.598 1.00 0.00 H new ATOM 0 HA ILE A 29 10.845 -10.452 0.974 1.00 0.00 H new ATOM 0 HB ILE A 29 11.688 -11.079 3.786 1.00 0.00 H new ATOM 0 HG12 ILE A 29 13.658 -9.872 1.795 1.00 0.00 H new ATOM 0 HG13 ILE A 29 12.615 -8.827 2.739 1.00 0.00 H new ATOM 0 HG21 ILE A 29 13.588 -12.413 2.688 1.00 0.00 H new ATOM 0 HG22 ILE A 29 11.976 -13.042 2.272 1.00 0.00 H new ATOM 0 HG23 ILE A 29 12.869 -12.043 1.102 1.00 0.00 H new ATOM 0 HD11 ILE A 29 14.825 -9.046 3.797 1.00 0.00 H new ATOM 0 HD12 ILE A 29 13.567 -9.752 4.839 1.00 0.00 H new ATOM 0 HD13 ILE A 29 14.626 -10.813 3.880 1.00 0.00 H new ATOM 436 N MET A 30 8.497 -11.341 1.237 1.00 0.00 N ATOM 437 CA MET A 30 7.211 -12.102 1.221 1.00 0.00 C ATOM 438 C MET A 30 6.083 -11.411 0.399 1.00 0.00 C ATOM 439 O MET A 30 5.500 -12.062 -0.474 1.00 0.00 O ATOM 440 CB MET A 30 6.615 -12.477 2.629 1.00 0.00 C ATOM 441 CG MET A 30 5.587 -13.623 2.618 1.00 0.00 C ATOM 442 SD MET A 30 6.362 -15.151 2.049 1.00 0.00 S ATOM 443 CE MET A 30 4.952 -16.274 2.091 1.00 0.00 C ATOM 0 H MET A 30 8.495 -10.536 0.610 1.00 0.00 H new ATOM 0 HA MET A 30 7.524 -13.025 0.734 1.00 0.00 H new ATOM 0 HB2 MET A 30 7.435 -12.752 3.292 1.00 0.00 H new ATOM 0 HB3 MET A 30 6.144 -11.591 3.055 1.00 0.00 H new ATOM 0 HG2 MET A 30 5.179 -13.765 3.619 1.00 0.00 H new ATOM 0 HG3 MET A 30 4.752 -13.366 1.966 1.00 0.00 H new ATOM 0 HE1 MET A 30 5.267 -17.266 1.766 1.00 0.00 H new ATOM 0 HE2 MET A 30 4.563 -16.332 3.108 1.00 0.00 H new ATOM 0 HE3 MET A 30 4.172 -15.904 1.425 1.00 0.00 H new ATOM 453 N GLY A 31 5.730 -10.148 0.720 1.00 0.00 N ATOM 454 CA GLY A 31 4.455 -9.542 0.251 1.00 0.00 C ATOM 455 C GLY A 31 3.350 -9.693 1.330 1.00 0.00 C ATOM 456 O GLY A 31 2.284 -10.231 1.021 1.00 0.00 O ATOM 0 H GLY A 31 6.301 -9.529 1.296 1.00 0.00 H new ATOM 0 HA2 GLY A 31 4.609 -8.487 0.025 1.00 0.00 H new ATOM 0 HA3 GLY A 31 4.136 -10.023 -0.674 1.00 0.00 H new ATOM 460 N THR A 32 3.615 -9.259 2.587 1.00 0.00 N ATOM 461 CA THR A 32 2.757 -9.577 3.772 1.00 0.00 C ATOM 462 C THR A 32 2.823 -8.455 4.846 1.00 0.00 C ATOM 463 O THR A 32 1.880 -7.697 5.088 1.00 0.00 O ATOM 464 CB THR A 32 3.022 -11.043 4.283 1.00 0.00 C ATOM 465 OG1 THR A 32 2.699 -11.991 3.271 1.00 0.00 O ATOM 466 CG2 THR A 32 2.241 -11.469 5.536 1.00 0.00 C ATOM 0 H THR A 32 4.424 -8.681 2.815 1.00 0.00 H new ATOM 0 HA THR A 32 1.709 -9.581 3.473 1.00 0.00 H new ATOM 0 HB THR A 32 4.081 -11.029 4.541 1.00 0.00 H new ATOM 0 HG1 THR A 32 2.871 -12.896 3.604 1.00 0.00 H new ATOM 0 HG21 THR A 32 2.502 -12.495 5.796 1.00 0.00 H new ATOM 0 HG22 THR A 32 2.495 -10.809 6.365 1.00 0.00 H new ATOM 0 HG23 THR A 32 1.171 -11.406 5.337 1.00 0.00 H new ATOM 474 N ASN A 33 4.000 -8.407 5.448 1.00 0.00 N ATOM 475 CA ASN A 33 4.524 -7.350 6.366 1.00 0.00 C ATOM 476 C ASN A 33 4.903 -5.955 5.760 1.00 0.00 C ATOM 477 O ASN A 33 5.754 -5.202 6.244 1.00 0.00 O ATOM 478 CB ASN A 33 5.812 -8.068 6.869 1.00 0.00 C ATOM 479 CG ASN A 33 5.670 -8.860 8.181 1.00 0.00 C ATOM 480 OD1 ASN A 33 5.661 -8.289 9.272 1.00 0.00 O ATOM 481 ND2 ASN A 33 5.557 -10.177 8.104 1.00 0.00 N ATOM 0 H ASN A 33 4.683 -9.152 5.312 1.00 0.00 H new ATOM 0 HA ASN A 33 3.761 -7.055 7.086 1.00 0.00 H new ATOM 0 HB2 ASN A 33 6.152 -8.750 6.090 1.00 0.00 H new ATOM 0 HB3 ASN A 33 6.594 -7.320 7.001 1.00 0.00 H new ATOM 0 HD21 ASN A 33 5.461 -10.731 8.955 1.00 0.00 H new ATOM 0 HD22 ASN A 33 5.566 -10.637 7.194 1.00 0.00 H new ATOM 488 N CYS A 34 4.174 -5.648 4.709 1.00 0.00 N ATOM 489 CA CYS A 34 4.448 -4.573 3.742 1.00 0.00 C ATOM 490 C CYS A 34 4.111 -3.138 4.239 1.00 0.00 C ATOM 491 O CYS A 34 4.064 -2.843 5.437 1.00 0.00 O ATOM 492 CB CYS A 34 3.571 -5.029 2.545 1.00 0.00 C ATOM 493 SG CYS A 34 3.834 -4.211 1.005 1.00 0.00 S ATOM 0 H CYS A 34 3.323 -6.163 4.481 1.00 0.00 H new ATOM 0 HA CYS A 34 5.509 -4.462 3.517 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.732 -6.096 2.394 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.525 -4.901 2.823 1.00 0.00 H new ATOM 498 N GLU A 35 3.893 -2.266 3.251 1.00 0.00 N ATOM 499 CA GLU A 35 3.327 -0.900 3.444 1.00 0.00 C ATOM 500 C GLU A 35 2.928 -0.271 2.074 1.00 0.00 C ATOM 501 O GLU A 35 3.576 -0.514 1.052 1.00 0.00 O ATOM 502 CB GLU A 35 4.224 0.056 4.296 1.00 0.00 C ATOM 503 CG GLU A 35 5.658 0.377 3.807 1.00 0.00 C ATOM 504 CD GLU A 35 5.747 1.527 2.797 1.00 0.00 C ATOM 505 OE1 GLU A 35 5.606 2.709 3.109 1.00 0.00 O ATOM 506 OE2 GLU A 35 6.009 1.088 1.525 1.00 0.00 O ATOM 0 H GLU A 35 4.103 -2.478 2.276 1.00 0.00 H new ATOM 0 HA GLU A 35 2.425 -1.028 4.043 1.00 0.00 H new ATOM 0 HB2 GLU A 35 3.692 1.002 4.398 1.00 0.00 H new ATOM 0 HB3 GLU A 35 4.306 -0.373 5.295 1.00 0.00 H new ATOM 0 HG2 GLU A 35 6.276 0.621 4.671 1.00 0.00 H new ATOM 0 HG3 GLU A 35 6.082 -0.519 3.355 1.00 0.00 H new ATOM 514 N CYS A 36 1.868 0.565 2.061 1.00 0.00 N ATOM 515 CA CYS A 36 1.400 1.256 0.829 1.00 0.00 C ATOM 516 C CYS A 36 1.967 2.683 0.930 1.00 0.00 C ATOM 517 O CYS A 36 1.363 3.533 1.590 1.00 0.00 O ATOM 518 CB CYS A 36 -0.134 1.354 0.755 1.00 0.00 C ATOM 519 SG CYS A 36 -0.883 -0.152 0.181 1.00 0.00 S ATOM 0 H CYS A 36 1.315 0.782 2.890 1.00 0.00 H new ATOM 0 HA CYS A 36 1.728 0.706 -0.053 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.528 1.599 1.741 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.411 2.171 0.089 1.00 0.00 H new ATOM 524 N LYS A 37 3.121 2.962 0.305 1.00 0.00 N ATOM 525 CA LYS A 37 3.866 4.233 0.534 1.00 0.00 C ATOM 526 C LYS A 37 2.970 5.509 0.303 1.00 0.00 C ATOM 527 O LYS A 37 2.242 5.523 -0.696 1.00 0.00 O ATOM 528 CB LYS A 37 5.157 4.171 -0.323 1.00 0.00 C ATOM 529 CG LYS A 37 6.274 5.154 0.088 1.00 0.00 C ATOM 530 CD LYS A 37 7.579 5.026 -0.725 1.00 0.00 C ATOM 531 CE LYS A 37 8.419 3.776 -0.388 1.00 0.00 C ATOM 532 NZ LYS A 37 9.659 3.730 -1.182 1.00 0.00 N ATOM 0 H LYS A 37 3.567 2.333 -0.363 1.00 0.00 H new ATOM 0 HA LYS A 37 4.155 4.335 1.580 1.00 0.00 H new ATOM 0 HB2 LYS A 37 5.554 3.157 -0.278 1.00 0.00 H new ATOM 0 HB3 LYS A 37 4.892 4.363 -1.363 1.00 0.00 H new ATOM 0 HG2 LYS A 37 5.898 6.172 -0.013 1.00 0.00 H new ATOM 0 HG3 LYS A 37 6.503 5.002 1.143 1.00 0.00 H new ATOM 0 HD2 LYS A 37 7.331 5.007 -1.786 1.00 0.00 H new ATOM 0 HD3 LYS A 37 8.187 5.914 -0.555 1.00 0.00 H new ATOM 0 HE2 LYS A 37 8.665 3.777 0.674 1.00 0.00 H new ATOM 0 HE3 LYS A 37 7.830 2.878 -0.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 10.200 2.878 -0.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 9.422 3.705 -2.194 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 10.231 4.575 -0.981 1.00 0.00 H new