USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 199 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 10 CYS SG : rot -163:sc= 0.156 USER MOD Set 1.2: A 13 CYS SG : rot 121:sc= 0.338 USER MOD Set 1.3: A 26 HIS : no HE2:sc= 0.626 K(o=0.54,f=-1.9) USER MOD Set 1.4: A 30 HIS : no HD1:sc= -0.577 K(o=0.54,f=-3.2!) USER MOD Set 2.1: A 6 LYS NZ :NH3+ -173:sc= 0.38 (180deg=0) USER MOD Set 2.2: A 18 SER OG : rot 180:sc= 0.428 USER MOD Single : A 9 GLN : amide:sc= 1.86 K(o=1.9,f=-0.0035) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0.0447 USER MOD Single : A 22 HIS :FLIP no HE2:sc= 0.671 F(o=-2.1!,f=0.67) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 61 N LYS A 6 2.971 -5.020 -3.131 1.00 0.00 N ATOM 62 CA LYS A 6 1.871 -5.809 -3.655 1.00 0.00 C ATOM 63 C LYS A 6 1.184 -5.058 -4.782 1.00 0.00 C ATOM 64 O LYS A 6 1.409 -3.859 -4.961 1.00 0.00 O ATOM 65 CB LYS A 6 0.886 -6.132 -2.534 1.00 0.00 C ATOM 66 CG LYS A 6 1.126 -7.491 -1.897 1.00 0.00 C ATOM 67 CD LYS A 6 1.667 -7.360 -0.484 1.00 0.00 C ATOM 68 CE LYS A 6 2.079 -8.709 0.076 1.00 0.00 C ATOM 69 NZ LYS A 6 1.226 -9.120 1.221 1.00 0.00 N ATOM 0 HA LYS A 6 2.256 -6.747 -4.056 1.00 0.00 H new ATOM 0 HB2 LYS A 6 0.954 -5.361 -1.766 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -0.129 -6.098 -2.930 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.193 -8.055 -1.879 1.00 0.00 H new ATOM 0 HG3 LYS A 6 1.830 -8.059 -2.505 1.00 0.00 H new ATOM 0 HD2 LYS A 6 2.523 -6.686 -0.481 1.00 0.00 H new ATOM 0 HD3 LYS A 6 0.908 -6.914 0.158 1.00 0.00 H new ATOM 0 HE2 LYS A 6 2.018 -9.462 -0.710 1.00 0.00 H new ATOM 0 HE3 LYS A 6 3.120 -8.666 0.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 1.612 -9.986 1.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 1.209 -8.361 1.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 0.258 -9.302 0.886 1.00 0.00 H new ATOM 83 N PRO A 7 0.394 -5.773 -5.601 1.00 0.00 N ATOM 84 CA PRO A 7 -0.279 -5.206 -6.776 1.00 0.00 C ATOM 85 C PRO A 7 -1.219 -4.059 -6.419 1.00 0.00 C ATOM 86 O PRO A 7 -1.636 -3.284 -7.283 1.00 0.00 O ATOM 87 CB PRO A 7 -1.068 -6.389 -7.358 1.00 0.00 C ATOM 88 CG PRO A 7 -1.078 -7.429 -6.290 1.00 0.00 C ATOM 89 CD PRO A 7 0.167 -7.219 -5.490 1.00 0.00 C ATOM 0 HA PRO A 7 0.437 -4.775 -7.475 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -2.082 -6.091 -7.624 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -0.598 -6.765 -8.267 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -1.964 -7.334 -5.663 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -1.099 -8.430 -6.722 1.00 0.00 H new ATOM 0 HD2 PRO A 7 0.037 -7.528 -4.453 1.00 0.00 H new ATOM 0 HD3 PRO A 7 1.005 -7.790 -5.890 1.00 0.00 H new ATOM 97 N PHE A 8 -1.516 -3.936 -5.138 1.00 0.00 N ATOM 98 CA PHE A 8 -2.350 -2.860 -4.642 1.00 0.00 C ATOM 99 C PHE A 8 -1.590 -2.081 -3.579 1.00 0.00 C ATOM 100 O PHE A 8 -1.224 -2.626 -2.540 1.00 0.00 O ATOM 101 CB PHE A 8 -3.648 -3.426 -4.077 1.00 0.00 C ATOM 102 CG PHE A 8 -4.320 -4.393 -5.004 1.00 0.00 C ATOM 103 CD1 PHE A 8 -5.142 -3.937 -6.021 1.00 0.00 C ATOM 104 CD2 PHE A 8 -4.131 -5.757 -4.860 1.00 0.00 C ATOM 105 CE1 PHE A 8 -5.762 -4.824 -6.877 1.00 0.00 C ATOM 106 CE2 PHE A 8 -4.749 -6.649 -5.713 1.00 0.00 C ATOM 107 CZ PHE A 8 -5.566 -6.181 -6.723 1.00 0.00 C ATOM 0 H PHE A 8 -1.187 -4.577 -4.416 1.00 0.00 H new ATOM 0 HA PHE A 8 -2.601 -2.184 -5.459 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -3.438 -3.925 -3.131 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -4.331 -2.605 -3.860 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -5.299 -2.876 -6.145 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -3.493 -6.127 -4.071 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -6.400 -4.456 -7.667 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -4.594 -7.711 -5.591 1.00 0.00 H new ATOM 0 HZ PHE A 8 -6.051 -6.877 -7.392 1.00 0.00 H new ATOM 117 N GLN A 9 -1.190 -0.873 -3.924 1.00 0.00 N ATOM 118 CA GLN A 9 -0.310 -0.101 -3.068 1.00 0.00 C ATOM 119 C GLN A 9 -0.912 1.254 -2.721 1.00 0.00 C ATOM 120 O GLN A 9 -1.413 1.959 -3.597 1.00 0.00 O ATOM 121 CB GLN A 9 1.029 0.095 -3.768 1.00 0.00 C ATOM 122 CG GLN A 9 2.142 -0.745 -3.187 1.00 0.00 C ATOM 123 CD GLN A 9 3.309 0.102 -2.733 1.00 0.00 C ATOM 124 OE1 GLN A 9 4.381 0.082 -3.340 1.00 0.00 O ATOM 125 NE2 GLN A 9 3.106 0.862 -1.670 1.00 0.00 N ATOM 0 H GLN A 9 -1.460 -0.405 -4.789 1.00 0.00 H new ATOM 0 HA GLN A 9 -0.170 -0.651 -2.138 1.00 0.00 H new ATOM 0 HB2 GLN A 9 0.916 -0.147 -4.825 1.00 0.00 H new ATOM 0 HB3 GLN A 9 1.310 1.147 -3.710 1.00 0.00 H new ATOM 0 HG2 GLN A 9 1.760 -1.320 -2.343 1.00 0.00 H new ATOM 0 HG3 GLN A 9 2.483 -1.463 -3.933 1.00 0.00 H new ATOM 0 HE21 GLN A 9 2.202 0.847 -1.198 1.00 0.00 H new ATOM 0 HE22 GLN A 9 3.853 1.463 -1.322 1.00 0.00 H new ATOM 134 N CYS A 10 -0.746 1.666 -1.471 1.00 0.00 N ATOM 135 CA CYS A 10 -1.158 2.993 -1.054 1.00 0.00 C ATOM 136 C CYS A 10 -0.073 3.998 -1.408 1.00 0.00 C ATOM 137 O CYS A 10 1.067 3.869 -0.960 1.00 0.00 O ATOM 138 CB CYS A 10 -1.430 3.057 0.458 1.00 0.00 C ATOM 139 SG CYS A 10 -1.493 4.770 1.101 1.00 0.00 S ATOM 0 H CYS A 10 -0.330 1.099 -0.732 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.084 3.233 -1.577 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.375 2.559 0.673 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.652 2.505 0.985 1.00 0.00 H new ATOM 0 HG CYS A 10 -1.367 4.753 2.395 1.00 0.00 H new ATOM 144 N PRO A 11 -0.408 5.023 -2.195 1.00 0.00 N ATOM 145 CA PRO A 11 0.539 6.070 -2.560 1.00 0.00 C ATOM 146 C PRO A 11 0.723 7.094 -1.441 1.00 0.00 C ATOM 147 O PRO A 11 1.471 8.060 -1.584 1.00 0.00 O ATOM 148 CB PRO A 11 -0.114 6.711 -3.777 1.00 0.00 C ATOM 149 CG PRO A 11 -1.577 6.536 -3.555 1.00 0.00 C ATOM 150 CD PRO A 11 -1.739 5.248 -2.789 1.00 0.00 C ATOM 0 HA PRO A 11 1.539 5.681 -2.751 1.00 0.00 H new ATOM 0 HB2 PRO A 11 0.151 7.765 -3.860 1.00 0.00 H new ATOM 0 HB3 PRO A 11 0.207 6.228 -4.700 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -1.988 7.376 -2.995 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -2.112 6.494 -4.504 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -2.510 5.332 -2.023 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -2.029 4.427 -3.444 1.00 0.00 H new ATOM 158 N ASP A 12 0.014 6.895 -0.333 1.00 0.00 N ATOM 159 CA ASP A 12 0.078 7.829 0.792 1.00 0.00 C ATOM 160 C ASP A 12 1.023 7.333 1.883 1.00 0.00 C ATOM 161 O ASP A 12 1.932 8.050 2.301 1.00 0.00 O ATOM 162 CB ASP A 12 -1.314 8.055 1.383 1.00 0.00 C ATOM 163 CG ASP A 12 -1.390 9.309 2.228 1.00 0.00 C ATOM 164 OD1 ASP A 12 -1.117 10.405 1.694 1.00 0.00 O ATOM 165 OD2 ASP A 12 -1.731 9.207 3.423 1.00 0.00 O ATOM 0 H ASP A 12 -0.609 6.100 -0.188 1.00 0.00 H new ATOM 0 HA ASP A 12 0.465 8.772 0.407 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -2.042 8.121 0.574 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -1.591 7.194 1.991 1.00 0.00 H new ATOM 170 N CYS A 13 0.792 6.114 2.354 1.00 0.00 N ATOM 171 CA CYS A 13 1.605 5.540 3.425 1.00 0.00 C ATOM 172 C CYS A 13 2.610 4.538 2.884 1.00 0.00 C ATOM 173 O CYS A 13 3.403 3.985 3.648 1.00 0.00 O ATOM 174 CB CYS A 13 0.719 4.840 4.453 1.00 0.00 C ATOM 175 SG CYS A 13 -0.864 5.670 4.772 1.00 0.00 S ATOM 0 H CYS A 13 0.050 5.502 2.013 1.00 0.00 H new ATOM 0 HA CYS A 13 2.143 6.363 3.896 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.520 3.824 4.111 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.268 4.758 5.391 1.00 0.00 H new ATOM 0 HG CYS A 13 -1.842 4.859 4.499 1.00 0.00 H new ATOM 180 N ASP A 14 2.497 4.238 1.597 1.00 0.00 N ATOM 181 CA ASP A 14 3.334 3.224 0.955 1.00 0.00 C ATOM 182 C ASP A 14 2.929 1.834 1.434 1.00 0.00 C ATOM 183 O ASP A 14 3.728 0.895 1.428 1.00 0.00 O ATOM 184 CB ASP A 14 4.824 3.474 1.223 1.00 0.00 C ATOM 185 CG ASP A 14 5.714 2.951 0.113 1.00 0.00 C ATOM 186 OD1 ASP A 14 5.186 2.560 -0.950 1.00 0.00 O ATOM 187 OD2 ASP A 14 6.949 2.931 0.300 1.00 0.00 O ATOM 0 H ASP A 14 1.829 4.685 0.969 1.00 0.00 H new ATOM 0 HA ASP A 14 3.179 3.289 -0.122 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.993 4.544 1.344 1.00 0.00 H new ATOM 0 HB3 ASP A 14 5.105 2.998 2.163 1.00 0.00 H new ATOM 192 N TRP A 15 1.656 1.703 1.792 1.00 0.00 N ATOM 193 CA TRP A 15 1.103 0.424 2.212 1.00 0.00 C ATOM 194 C TRP A 15 0.949 -0.491 1.008 1.00 0.00 C ATOM 195 O TRP A 15 0.812 -0.017 -0.118 1.00 0.00 O ATOM 196 CB TRP A 15 -0.259 0.628 2.874 1.00 0.00 C ATOM 197 CG TRP A 15 -0.225 0.551 4.363 1.00 0.00 C ATOM 198 CD1 TRP A 15 -0.173 1.601 5.231 1.00 0.00 C ATOM 199 CD2 TRP A 15 -0.254 -0.635 5.162 1.00 0.00 C ATOM 200 NE1 TRP A 15 -0.174 1.142 6.525 1.00 0.00 N ATOM 201 CE2 TRP A 15 -0.217 -0.229 6.508 1.00 0.00 C ATOM 202 CE3 TRP A 15 -0.307 -2.001 4.870 1.00 0.00 C ATOM 203 CZ2 TRP A 15 -0.230 -1.140 7.561 1.00 0.00 C ATOM 204 CZ3 TRP A 15 -0.321 -2.903 5.915 1.00 0.00 C ATOM 205 CH2 TRP A 15 -0.283 -2.471 7.245 1.00 0.00 C ATOM 0 H TRP A 15 0.986 2.472 1.799 1.00 0.00 H new ATOM 0 HA TRP A 15 1.784 -0.032 2.931 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -0.653 1.601 2.579 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -0.952 -0.124 2.497 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -0.136 2.641 4.943 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -0.147 1.725 7.362 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -0.336 -2.344 3.846 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -0.199 -0.809 8.589 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -0.362 -3.961 5.702 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -0.296 -3.203 8.039 1.00 0.00 H new ATOM 216 N SER A 16 0.991 -1.791 1.235 1.00 0.00 N ATOM 217 CA SER A 16 0.844 -2.753 0.155 1.00 0.00 C ATOM 218 C SER A 16 -0.117 -3.869 0.547 1.00 0.00 C ATOM 219 O SER A 16 0.007 -4.467 1.616 1.00 0.00 O ATOM 220 CB SER A 16 2.206 -3.334 -0.226 1.00 0.00 C ATOM 221 OG SER A 16 3.215 -2.338 -0.168 1.00 0.00 O ATOM 0 H SER A 16 1.126 -2.206 2.157 1.00 0.00 H new ATOM 0 HA SER A 16 0.428 -2.235 -0.709 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.458 -4.153 0.448 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.159 -3.752 -1.232 1.00 0.00 H new ATOM 0 HG SER A 16 4.078 -2.732 -0.414 1.00 0.00 H new ATOM 227 N PHE A 17 -1.097 -4.109 -0.308 1.00 0.00 N ATOM 228 CA PHE A 17 -2.112 -5.122 -0.061 1.00 0.00 C ATOM 229 C PHE A 17 -2.218 -6.061 -1.251 1.00 0.00 C ATOM 230 O PHE A 17 -2.131 -5.630 -2.399 1.00 0.00 O ATOM 231 CB PHE A 17 -3.472 -4.469 0.199 1.00 0.00 C ATOM 232 CG PHE A 17 -3.456 -3.460 1.310 1.00 0.00 C ATOM 233 CD1 PHE A 17 -3.072 -2.150 1.070 1.00 0.00 C ATOM 234 CD2 PHE A 17 -3.825 -3.822 2.591 1.00 0.00 C ATOM 235 CE1 PHE A 17 -3.052 -1.222 2.087 1.00 0.00 C ATOM 236 CE2 PHE A 17 -3.809 -2.897 3.618 1.00 0.00 C ATOM 237 CZ PHE A 17 -3.423 -1.595 3.364 1.00 0.00 C ATOM 0 H PHE A 17 -1.212 -3.610 -1.190 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.818 -5.691 0.821 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -3.812 -3.983 -0.716 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -4.198 -5.246 0.437 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.785 -1.853 0.072 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -4.129 -4.839 2.792 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -2.747 -0.205 1.887 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -4.097 -3.191 4.616 1.00 0.00 H new ATOM 0 HZ PHE A 17 -3.411 -0.869 4.164 1.00 0.00 H new ATOM 247 N SER A 18 -2.388 -7.342 -0.976 1.00 0.00 N ATOM 248 CA SER A 18 -2.514 -8.340 -2.026 1.00 0.00 C ATOM 249 C SER A 18 -3.959 -8.413 -2.511 1.00 0.00 C ATOM 250 O SER A 18 -4.249 -8.950 -3.581 1.00 0.00 O ATOM 251 CB SER A 18 -2.056 -9.697 -1.491 1.00 0.00 C ATOM 252 OG SER A 18 -1.477 -9.557 -0.199 1.00 0.00 O ATOM 0 H SER A 18 -2.442 -7.718 -0.029 1.00 0.00 H new ATOM 0 HA SER A 18 -1.885 -8.061 -2.872 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.904 -10.380 -1.443 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.330 -10.137 -2.175 1.00 0.00 H new ATOM 0 HG SER A 18 -1.191 -10.435 0.128 1.00 0.00 H new ATOM 258 N ARG A 19 -4.851 -7.809 -1.743 1.00 0.00 N ATOM 259 CA ARG A 19 -6.255 -7.743 -2.102 1.00 0.00 C ATOM 260 C ARG A 19 -6.675 -6.320 -2.332 1.00 0.00 C ATOM 261 O ARG A 19 -6.410 -5.425 -1.527 1.00 0.00 O ATOM 262 CB ARG A 19 -7.127 -8.371 -1.015 1.00 0.00 C ATOM 263 CG ARG A 19 -7.629 -9.762 -1.358 1.00 0.00 C ATOM 264 CD ARG A 19 -8.407 -10.375 -0.206 1.00 0.00 C ATOM 265 NE ARG A 19 -9.736 -9.779 -0.054 1.00 0.00 N ATOM 266 CZ ARG A 19 -10.878 -10.436 -0.255 1.00 0.00 C ATOM 267 NH1 ARG A 19 -10.866 -11.694 -0.680 1.00 0.00 N ATOM 268 NH2 ARG A 19 -12.034 -9.823 -0.045 1.00 0.00 N ATOM 0 H ARG A 19 -4.623 -7.354 -0.859 1.00 0.00 H new ATOM 0 HA ARG A 19 -6.390 -8.306 -3.025 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -6.556 -8.420 -0.088 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -7.983 -7.722 -0.829 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -8.265 -9.712 -2.242 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -6.784 -10.403 -1.609 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -8.509 -11.448 -0.369 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -7.845 -10.245 0.719 1.00 0.00 H new ATOM 0 HE ARG A 19 -9.791 -8.799 0.223 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -9.978 -12.165 -0.855 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -11.745 -12.190 -0.831 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -12.047 -8.853 0.269 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -12.911 -10.322 -0.197 1.00 0.00 H new ATOM 282 N SER A 20 -7.346 -6.144 -3.438 1.00 0.00 N ATOM 283 CA SER A 20 -7.855 -4.876 -3.853 1.00 0.00 C ATOM 284 C SER A 20 -8.839 -4.326 -2.828 1.00 0.00 C ATOM 285 O SER A 20 -8.815 -3.141 -2.495 1.00 0.00 O ATOM 286 CB SER A 20 -8.515 -5.088 -5.201 1.00 0.00 C ATOM 287 OG SER A 20 -9.334 -6.247 -5.205 1.00 0.00 O ATOM 0 H SER A 20 -7.556 -6.901 -4.088 1.00 0.00 H new ATOM 0 HA SER A 20 -7.055 -4.140 -3.935 1.00 0.00 H new ATOM 0 HB2 SER A 20 -9.117 -4.215 -5.453 1.00 0.00 H new ATOM 0 HB3 SER A 20 -7.749 -5.180 -5.971 1.00 0.00 H new ATOM 0 HG SER A 20 -9.746 -6.354 -6.088 1.00 0.00 H new ATOM 293 N ASP A 21 -9.652 -5.218 -2.282 1.00 0.00 N ATOM 294 CA ASP A 21 -10.620 -4.868 -1.259 1.00 0.00 C ATOM 295 C ASP A 21 -9.925 -4.409 0.021 1.00 0.00 C ATOM 296 O ASP A 21 -10.414 -3.521 0.715 1.00 0.00 O ATOM 297 CB ASP A 21 -11.525 -6.080 -0.994 1.00 0.00 C ATOM 298 CG ASP A 21 -11.624 -6.462 0.469 1.00 0.00 C ATOM 299 OD1 ASP A 21 -12.464 -5.887 1.187 1.00 0.00 O ATOM 300 OD2 ASP A 21 -10.881 -7.370 0.894 1.00 0.00 O ATOM 0 H ASP A 21 -9.657 -6.205 -2.538 1.00 0.00 H new ATOM 0 HA ASP A 21 -11.229 -4.034 -1.608 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -12.524 -5.865 -1.372 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -11.148 -6.933 -1.558 1.00 0.00 H new ATOM 305 N HIS A 22 -8.756 -4.973 0.298 1.00 0.00 N ATOM 306 CA HIS A 22 -7.997 -4.590 1.483 1.00 0.00 C ATOM 307 C HIS A 22 -7.375 -3.214 1.296 1.00 0.00 C ATOM 308 O HIS A 22 -7.391 -2.385 2.205 1.00 0.00 O ATOM 309 CB HIS A 22 -6.912 -5.619 1.790 1.00 0.00 C ATOM 310 CG HIS A 22 -7.383 -6.712 2.697 1.00 0.00 C ATOM 311 ND1 HIS A 22 -8.548 -7.394 2.710 1.00 0.00 N flip ATOM 312 CD2 HIS A 22 -6.639 -7.209 3.743 1.00 0.00 C flip ATOM 313 CE1 HIS A 22 -8.493 -8.281 3.755 1.00 0.00 C flip ATOM 314 NE2 HIS A 22 -7.327 -8.149 4.362 1.00 0.00 N flip ATOM 0 H HIS A 22 -8.315 -5.692 -0.276 1.00 0.00 H new ATOM 0 HA HIS A 22 -8.686 -4.553 2.327 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -6.559 -6.056 0.856 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -6.061 -5.116 2.248 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -9.326 -7.272 2.062 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -5.647 -6.881 4.015 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -9.274 -8.973 4.035 1.00 0.00 H new ATOM 323 N LEU A 23 -6.884 -2.956 0.090 1.00 0.00 N ATOM 324 CA LEU A 23 -6.323 -1.657 -0.236 1.00 0.00 C ATOM 325 C LEU A 23 -7.405 -0.594 -0.186 1.00 0.00 C ATOM 326 O LEU A 23 -7.208 0.475 0.385 1.00 0.00 O ATOM 327 CB LEU A 23 -5.677 -1.662 -1.619 1.00 0.00 C ATOM 328 CG LEU A 23 -5.182 -0.290 -2.083 1.00 0.00 C ATOM 329 CD1 LEU A 23 -3.937 0.112 -1.312 1.00 0.00 C ATOM 330 CD2 LEU A 23 -4.912 -0.290 -3.578 1.00 0.00 C ATOM 0 H LEU A 23 -6.864 -3.630 -0.675 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.553 -1.432 0.502 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -4.837 -2.356 -1.613 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -6.398 -2.040 -2.344 1.00 0.00 H new ATOM 0 HG LEU A 23 -5.964 0.443 -1.882 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -3.597 1.090 -1.654 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -4.168 0.159 -0.248 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.151 -0.624 -1.481 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.561 0.696 -3.884 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -4.150 -1.035 -3.810 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -5.830 -0.531 -4.114 1.00 0.00 H new ATOM 342 N ALA A 24 -8.563 -0.913 -0.748 1.00 0.00 N ATOM 343 CA ALA A 24 -9.689 0.005 -0.745 1.00 0.00 C ATOM 344 C ALA A 24 -10.173 0.261 0.677 1.00 0.00 C ATOM 345 O ALA A 24 -10.532 1.387 1.022 1.00 0.00 O ATOM 346 CB ALA A 24 -10.820 -0.538 -1.607 1.00 0.00 C ATOM 0 H ALA A 24 -8.745 -1.803 -1.212 1.00 0.00 H new ATOM 0 HA ALA A 24 -9.359 0.954 -1.167 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -11.656 0.162 -1.594 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -10.469 -0.664 -2.631 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -11.147 -1.501 -1.214 1.00 0.00 H new ATOM 352 N LEU A 25 -10.091 -0.766 1.516 1.00 0.00 N ATOM 353 CA LEU A 25 -10.452 -0.642 2.926 1.00 0.00 C ATOM 354 C LEU A 25 -9.498 0.309 3.641 1.00 0.00 C ATOM 355 O LEU A 25 -9.835 0.894 4.669 1.00 0.00 O ATOM 356 CB LEU A 25 -10.413 -2.013 3.606 1.00 0.00 C ATOM 357 CG LEU A 25 -11.777 -2.634 3.904 1.00 0.00 C ATOM 358 CD1 LEU A 25 -11.607 -3.974 4.598 1.00 0.00 C ATOM 359 CD2 LEU A 25 -12.620 -1.699 4.754 1.00 0.00 C ATOM 0 H LEU A 25 -9.777 -1.697 1.244 1.00 0.00 H new ATOM 0 HA LEU A 25 -11.463 -0.240 2.985 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -9.851 -2.699 2.972 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -9.862 -1.920 4.542 1.00 0.00 H new ATOM 0 HG LEU A 25 -12.295 -2.795 2.958 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -12.587 -4.404 4.804 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -11.043 -4.648 3.954 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -11.069 -3.833 5.535 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -13.587 -2.161 4.954 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -12.109 -1.504 5.697 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -12.770 -0.760 4.222 1.00 0.00 H new ATOM 371 N HIS A 26 -8.300 0.443 3.095 1.00 0.00 N ATOM 372 CA HIS A 26 -7.288 1.299 3.678 1.00 0.00 C ATOM 373 C HIS A 26 -7.326 2.696 3.049 1.00 0.00 C ATOM 374 O HIS A 26 -7.044 3.689 3.711 1.00 0.00 O ATOM 375 CB HIS A 26 -5.902 0.660 3.498 1.00 0.00 C ATOM 376 CG HIS A 26 -4.763 1.573 3.827 1.00 0.00 C ATOM 377 ND1 HIS A 26 -4.353 1.857 5.103 1.00 0.00 N ATOM 378 CD2 HIS A 26 -3.995 2.333 3.011 1.00 0.00 C ATOM 379 CE1 HIS A 26 -3.383 2.775 5.025 1.00 0.00 C ATOM 380 NE2 HIS A 26 -3.128 3.108 3.773 1.00 0.00 N ATOM 0 H HIS A 26 -8.007 -0.035 2.243 1.00 0.00 H new ATOM 0 HA HIS A 26 -7.492 1.408 4.743 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -5.837 -0.227 4.129 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -5.799 0.325 2.466 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -4.721 1.443 5.959 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -4.048 2.337 1.932 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -2.872 3.192 5.880 1.00 0.00 H new ATOM 388 N ARG A 27 -7.559 2.758 1.746 1.00 0.00 N ATOM 389 CA ARG A 27 -7.486 4.014 1.023 1.00 0.00 C ATOM 390 C ARG A 27 -8.800 4.786 1.097 1.00 0.00 C ATOM 391 O ARG A 27 -8.860 5.953 0.712 1.00 0.00 O ATOM 392 CB ARG A 27 -7.099 3.749 -0.431 1.00 0.00 C ATOM 393 CG ARG A 27 -5.698 3.183 -0.580 1.00 0.00 C ATOM 394 CD ARG A 27 -4.951 3.778 -1.763 1.00 0.00 C ATOM 395 NE ARG A 27 -5.312 5.171 -2.026 1.00 0.00 N ATOM 396 CZ ARG A 27 -5.915 5.592 -3.141 1.00 0.00 C ATOM 397 NH1 ARG A 27 -6.357 4.718 -4.038 1.00 0.00 N ATOM 398 NH2 ARG A 27 -6.097 6.888 -3.344 1.00 0.00 N ATOM 0 H ARG A 27 -7.800 1.952 1.170 1.00 0.00 H new ATOM 0 HA ARG A 27 -6.722 4.633 1.493 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -7.814 3.053 -0.870 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -7.171 4.679 -0.995 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -5.134 3.372 0.334 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -5.758 2.101 -0.699 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -3.879 3.715 -1.577 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -5.156 3.181 -2.652 1.00 0.00 H new ATOM 0 HE ARG A 27 -5.089 5.865 -1.312 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -6.237 3.718 -3.878 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -6.817 5.047 -4.887 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -5.777 7.563 -2.649 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -6.557 7.211 -4.195 1.00 0.00 H new ATOM 412 N LYS A 28 -9.835 4.155 1.639 1.00 0.00 N ATOM 413 CA LYS A 28 -11.134 4.812 1.783 1.00 0.00 C ATOM 414 C LYS A 28 -11.041 5.983 2.761 1.00 0.00 C ATOM 415 O LYS A 28 -11.704 7.006 2.587 1.00 0.00 O ATOM 416 CB LYS A 28 -12.209 3.817 2.242 1.00 0.00 C ATOM 417 CG LYS A 28 -11.948 3.200 3.609 1.00 0.00 C ATOM 418 CD LYS A 28 -13.208 3.184 4.459 1.00 0.00 C ATOM 419 CE LYS A 28 -13.813 1.791 4.531 1.00 0.00 C ATOM 420 NZ LYS A 28 -15.242 1.827 4.934 1.00 0.00 N ATOM 0 H LYS A 28 -9.804 3.196 1.985 1.00 0.00 H new ATOM 0 HA LYS A 28 -11.423 5.197 0.805 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -13.173 4.326 2.264 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -12.287 3.018 1.505 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -11.577 2.182 3.486 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -11.168 3.764 4.122 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -12.974 3.533 5.465 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -13.938 3.878 4.043 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -13.722 1.305 3.559 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -13.250 1.187 5.243 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -15.617 0.858 4.971 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -15.327 2.267 5.872 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -15.784 2.381 4.241 1.00 0.00 H new ATOM 434 N ARG A 29 -10.164 5.850 3.753 1.00 0.00 N ATOM 435 CA ARG A 29 -9.942 6.902 4.734 1.00 0.00 C ATOM 436 C ARG A 29 -9.133 8.043 4.123 1.00 0.00 C ATOM 437 O ARG A 29 -9.107 9.156 4.646 1.00 0.00 O ATOM 438 CB ARG A 29 -9.207 6.333 5.944 1.00 0.00 C ATOM 439 CG ARG A 29 -7.833 5.777 5.604 1.00 0.00 C ATOM 440 CD ARG A 29 -6.953 5.638 6.831 1.00 0.00 C ATOM 441 NE ARG A 29 -7.560 4.791 7.853 1.00 0.00 N ATOM 442 CZ ARG A 29 -7.562 5.091 9.152 1.00 0.00 C ATOM 443 NH1 ARG A 29 -7.041 6.243 9.568 1.00 0.00 N ATOM 444 NH2 ARG A 29 -8.087 4.246 10.031 1.00 0.00 N ATOM 0 H ARG A 29 -9.593 5.017 3.897 1.00 0.00 H new ATOM 0 HA ARG A 29 -10.909 7.294 5.050 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -9.099 7.115 6.696 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -9.811 5.543 6.390 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -7.945 4.803 5.127 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -7.346 6.432 4.882 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -5.990 5.219 6.539 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -6.757 6.625 7.249 1.00 0.00 H new ATOM 0 HE ARG A 29 -8.007 3.923 7.557 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -6.641 6.895 8.893 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -7.042 6.474 10.562 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -8.490 3.365 9.713 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -8.087 4.478 11.024 1.00 0.00 H new ATOM 458 N HIS A 30 -8.493 7.758 2.996 1.00 0.00 N ATOM 459 CA HIS A 30 -7.715 8.759 2.283 1.00 0.00 C ATOM 460 C HIS A 30 -8.614 9.511 1.321 1.00 0.00 C ATOM 461 O HIS A 30 -8.404 10.688 1.030 1.00 0.00 O ATOM 462 CB HIS A 30 -6.563 8.107 1.519 1.00 0.00 C ATOM 463 CG HIS A 30 -5.570 7.399 2.390 1.00 0.00 C ATOM 464 ND1 HIS A 30 -5.146 7.867 3.610 1.00 0.00 N ATOM 465 CD2 HIS A 30 -4.891 6.245 2.175 1.00 0.00 C ATOM 466 CE1 HIS A 30 -4.236 7.007 4.083 1.00 0.00 C ATOM 467 NE2 HIS A 30 -4.040 5.998 3.249 1.00 0.00 N ATOM 0 H HIS A 30 -8.499 6.838 2.556 1.00 0.00 H new ATOM 0 HA HIS A 30 -7.294 9.456 3.008 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -6.974 7.395 0.803 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -6.043 8.874 0.944 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -4.994 5.614 1.304 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -3.725 7.122 5.028 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -3.403 5.210 3.367 1.00 0.00 H new