USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 203 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 20 ASN : amide:sc= 0.793 K(o=0.79,f=-9!) USER MOD Set 1.2: A 23 THR OG1 : rot 180:sc=0.000762 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 37:sc= 0.111 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=-0.0036) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=-0.0043) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 1.12 K(o=1.1,f=0) USER MOD ----------------------------------------------------------------- ATOM 58 N PRO A 4 -14.746 -2.326 -25.037 1.00 0.00 N ATOM 59 CA PRO A 4 -15.734 -3.343 -24.665 1.00 0.00 C ATOM 60 C PRO A 4 -15.321 -4.261 -23.503 1.00 0.00 C ATOM 61 O PRO A 4 -14.220 -4.818 -23.476 1.00 0.00 O ATOM 62 CB PRO A 4 -16.014 -4.136 -25.945 1.00 0.00 C ATOM 63 CG PRO A 4 -15.807 -3.084 -27.031 1.00 0.00 C ATOM 64 CD PRO A 4 -14.630 -2.274 -26.491 1.00 0.00 C ATOM 0 HA PRO A 4 -16.624 -2.850 -24.274 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -15.331 -4.978 -26.059 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -17.026 -4.541 -25.959 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -15.579 -3.537 -27.996 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -16.694 -2.466 -27.171 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -13.681 -2.695 -26.823 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -14.666 -1.245 -26.850 1.00 0.00 H new ATOM 72 N GLY A 5 -16.234 -4.424 -22.542 1.00 0.00 N ATOM 73 CA GLY A 5 -16.076 -5.259 -21.345 1.00 0.00 C ATOM 74 C GLY A 5 -15.281 -4.634 -20.188 1.00 0.00 C ATOM 75 O GLY A 5 -15.361 -5.149 -19.073 1.00 0.00 O ATOM 0 H GLY A 5 -17.141 -3.959 -22.577 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -17.067 -5.523 -20.977 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -15.586 -6.188 -21.636 1.00 0.00 H new ATOM 79 N TRP A 6 -14.554 -3.530 -20.395 1.00 0.00 N ATOM 80 CA TRP A 6 -13.757 -2.861 -19.354 1.00 0.00 C ATOM 81 C TRP A 6 -14.573 -1.859 -18.520 1.00 0.00 C ATOM 82 O TRP A 6 -15.387 -1.096 -19.044 1.00 0.00 O ATOM 83 CB TRP A 6 -12.533 -2.183 -19.980 1.00 0.00 C ATOM 84 CG TRP A 6 -11.492 -3.112 -20.529 1.00 0.00 C ATOM 85 CD1 TRP A 6 -11.461 -3.582 -21.796 1.00 0.00 C ATOM 86 CD2 TRP A 6 -10.355 -3.734 -19.848 1.00 0.00 C ATOM 87 NE1 TRP A 6 -10.376 -4.417 -21.962 1.00 0.00 N ATOM 88 CE2 TRP A 6 -9.682 -4.577 -20.784 1.00 0.00 C ATOM 89 CE3 TRP A 6 -9.828 -3.686 -18.537 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -8.578 -5.364 -20.432 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -8.696 -4.450 -18.181 1.00 0.00 C ATOM 92 CH2 TRP A 6 -8.078 -5.295 -19.120 1.00 0.00 C ATOM 0 H TRP A 6 -14.500 -3.068 -21.303 1.00 0.00 H new ATOM 0 HA TRP A 6 -13.426 -3.634 -18.661 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -12.872 -1.530 -20.784 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -12.067 -1.547 -19.228 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -12.180 -3.339 -22.565 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -10.120 -4.859 -22.845 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -10.299 -3.055 -17.797 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -8.117 -6.016 -21.159 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -8.301 -4.385 -17.178 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -7.222 -5.889 -18.834 1.00 0.00 H new ATOM 103 N GLU A 7 -14.307 -1.828 -17.215 1.00 0.00 N ATOM 104 CA GLU A 7 -14.868 -0.901 -16.221 1.00 0.00 C ATOM 105 C GLU A 7 -13.807 -0.483 -15.186 1.00 0.00 C ATOM 106 O GLU A 7 -12.759 -1.123 -15.055 1.00 0.00 O ATOM 107 CB GLU A 7 -16.052 -1.564 -15.489 1.00 0.00 C ATOM 108 CG GLU A 7 -17.312 -1.776 -16.343 1.00 0.00 C ATOM 109 CD GLU A 7 -17.960 -0.474 -16.869 1.00 0.00 C ATOM 110 OE1 GLU A 7 -18.817 -0.554 -17.786 1.00 0.00 O ATOM 111 OE2 GLU A 7 -17.673 0.635 -16.348 1.00 0.00 O ATOM 0 H GLU A 7 -13.654 -2.488 -16.793 1.00 0.00 H new ATOM 0 HA GLU A 7 -15.209 -0.012 -16.752 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -15.726 -2.530 -15.105 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -16.315 -0.951 -14.627 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -17.056 -2.408 -17.193 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -18.049 -2.320 -15.751 1.00 0.00 H new ATOM 118 N LYS A 8 -14.087 0.577 -14.416 1.00 0.00 N ATOM 119 CA LYS A 8 -13.262 1.009 -13.275 1.00 0.00 C ATOM 120 C LYS A 8 -13.546 0.186 -12.019 1.00 0.00 C ATOM 121 O LYS A 8 -14.685 -0.206 -11.750 1.00 0.00 O ATOM 122 CB LYS A 8 -13.437 2.510 -12.995 1.00 0.00 C ATOM 123 CG LYS A 8 -12.643 3.334 -14.015 1.00 0.00 C ATOM 124 CD LYS A 8 -12.850 4.847 -13.868 1.00 0.00 C ATOM 125 CE LYS A 8 -12.180 5.379 -12.594 1.00 0.00 C ATOM 126 NZ LYS A 8 -12.374 6.844 -12.441 1.00 0.00 N ATOM 0 H LYS A 8 -14.904 1.168 -14.569 1.00 0.00 H new ATOM 0 HA LYS A 8 -12.222 0.834 -13.552 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -14.493 2.776 -13.044 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -13.097 2.741 -11.986 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -11.582 3.108 -13.907 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -12.933 3.031 -15.021 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -12.440 5.359 -14.738 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -13.917 5.070 -13.841 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -12.591 4.865 -11.725 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -11.114 5.154 -12.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -11.908 7.167 -11.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -11.960 7.336 -13.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -13.391 7.056 -12.388 1.00 0.00 H new ATOM 140 N ARG A 9 -12.488 -0.039 -11.243 1.00 0.00 N ATOM 141 CA ARG A 9 -12.472 -0.747 -9.949 1.00 0.00 C ATOM 142 C ARG A 9 -11.391 -0.159 -9.024 1.00 0.00 C ATOM 143 O ARG A 9 -10.595 0.677 -9.454 1.00 0.00 O ATOM 144 CB ARG A 9 -12.310 -2.255 -10.237 1.00 0.00 C ATOM 145 CG ARG A 9 -12.700 -3.153 -9.050 1.00 0.00 C ATOM 146 CD ARG A 9 -12.939 -4.607 -9.476 1.00 0.00 C ATOM 147 NE ARG A 9 -14.234 -4.772 -10.166 1.00 0.00 N ATOM 148 CZ ARG A 9 -14.845 -5.914 -10.424 1.00 0.00 C ATOM 149 NH1 ARG A 9 -16.021 -5.916 -10.986 1.00 0.00 N ATOM 150 NH2 ARG A 9 -14.318 -7.069 -10.130 1.00 0.00 N ATOM 0 H ARG A 9 -11.558 0.285 -11.510 1.00 0.00 H new ATOM 0 HA ARG A 9 -13.407 -0.612 -9.405 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -12.922 -2.520 -11.099 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -11.274 -2.455 -10.509 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -11.911 -3.122 -8.299 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -13.602 -2.761 -8.581 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -12.133 -4.930 -10.135 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -12.911 -5.252 -8.598 1.00 0.00 H new ATOM 0 HE ARG A 9 -14.703 -3.920 -10.474 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -16.472 -5.034 -11.228 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -16.490 -6.800 -11.184 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -13.402 -7.113 -9.684 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -14.822 -7.929 -10.346 1.00 0.00 H new ATOM 164 N MET A 10 -11.343 -0.578 -7.757 1.00 0.00 N ATOM 165 CA MET A 10 -10.512 0.049 -6.718 1.00 0.00 C ATOM 166 C MET A 10 -10.152 -0.933 -5.595 1.00 0.00 C ATOM 167 O MET A 10 -10.979 -1.735 -5.153 1.00 0.00 O ATOM 168 CB MET A 10 -11.229 1.244 -6.049 1.00 0.00 C ATOM 169 CG MET A 10 -11.643 2.388 -6.981 1.00 0.00 C ATOM 170 SD MET A 10 -13.274 2.219 -7.764 1.00 0.00 S ATOM 171 CE MET A 10 -13.143 3.547 -8.990 1.00 0.00 C ATOM 0 H MET A 10 -11.886 -1.372 -7.416 1.00 0.00 H new ATOM 0 HA MET A 10 -9.613 0.381 -7.237 1.00 0.00 H new ATOM 0 HB2 MET A 10 -12.121 0.871 -5.546 1.00 0.00 H new ATOM 0 HB3 MET A 10 -10.574 1.649 -5.278 1.00 0.00 H new ATOM 0 HG2 MET A 10 -11.628 3.318 -6.413 1.00 0.00 H new ATOM 0 HG3 MET A 10 -10.892 2.482 -7.766 1.00 0.00 H new ATOM 0 HE1 MET A 10 -14.063 3.596 -9.573 1.00 0.00 H new ATOM 0 HE2 MET A 10 -12.985 4.498 -8.481 1.00 0.00 H new ATOM 0 HE3 MET A 10 -12.302 3.347 -9.655 1.00 0.00 H new ATOM 181 N PHE A 11 -8.906 -0.845 -5.126 1.00 0.00 N ATOM 182 CA PHE A 11 -8.402 -1.542 -3.940 1.00 0.00 C ATOM 183 C PHE A 11 -8.878 -0.862 -2.644 1.00 0.00 C ATOM 184 O PHE A 11 -9.116 0.350 -2.611 1.00 0.00 O ATOM 185 CB PHE A 11 -6.865 -1.590 -3.990 1.00 0.00 C ATOM 186 CG PHE A 11 -6.286 -2.410 -5.128 1.00 0.00 C ATOM 187 CD1 PHE A 11 -5.895 -1.791 -6.331 1.00 0.00 C ATOM 188 CD2 PHE A 11 -6.114 -3.799 -4.975 1.00 0.00 C ATOM 189 CE1 PHE A 11 -5.339 -2.556 -7.374 1.00 0.00 C ATOM 190 CE2 PHE A 11 -5.554 -4.563 -6.016 1.00 0.00 C ATOM 191 CZ PHE A 11 -5.169 -3.941 -7.216 1.00 0.00 C ATOM 0 H PHE A 11 -8.196 -0.267 -5.576 1.00 0.00 H new ATOM 0 HA PHE A 11 -8.798 -2.558 -3.940 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -6.487 -0.571 -4.068 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -6.498 -1.995 -3.047 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -6.022 -0.726 -6.454 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -6.413 -4.280 -4.055 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -5.043 -2.078 -8.296 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -5.420 -5.628 -5.893 1.00 0.00 H new ATOM 0 HZ PHE A 11 -4.743 -4.528 -8.016 1.00 0.00 H new ATOM 231 N THR A 15 -6.555 2.858 -4.071 1.00 0.00 N ATOM 232 CA THR A 15 -5.878 2.865 -5.388 1.00 0.00 C ATOM 233 C THR A 15 -6.833 2.400 -6.491 1.00 0.00 C ATOM 234 O THR A 15 -7.536 1.403 -6.323 1.00 0.00 O ATOM 235 CB THR A 15 -4.617 1.978 -5.376 1.00 0.00 C ATOM 236 OG1 THR A 15 -3.745 2.385 -4.345 1.00 0.00 O ATOM 237 CG2 THR A 15 -3.819 2.030 -6.681 1.00 0.00 C ATOM 0 HA THR A 15 -5.573 3.891 -5.593 1.00 0.00 H new ATOM 0 HB THR A 15 -4.981 0.961 -5.229 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.268 2.658 -3.563 1.00 0.00 H new ATOM 0 HG21 THR A 15 -2.946 1.382 -6.600 1.00 0.00 H new ATOM 0 HG22 THR A 15 -4.447 1.691 -7.505 1.00 0.00 H new ATOM 0 HG23 THR A 15 -3.495 3.054 -6.869 1.00 0.00 H new ATOM 245 N VAL A 16 -6.851 3.100 -7.629 1.00 0.00 N ATOM 246 CA VAL A 16 -7.760 2.854 -8.764 1.00 0.00 C ATOM 247 C VAL A 16 -7.103 1.958 -9.819 1.00 0.00 C ATOM 248 O VAL A 16 -5.902 2.065 -10.080 1.00 0.00 O ATOM 249 CB VAL A 16 -8.217 4.196 -9.378 1.00 0.00 C ATOM 250 CG1 VAL A 16 -9.064 4.033 -10.645 1.00 0.00 C ATOM 251 CG2 VAL A 16 -9.056 4.997 -8.375 1.00 0.00 C ATOM 0 H VAL A 16 -6.215 3.880 -7.796 1.00 0.00 H new ATOM 0 HA VAL A 16 -8.638 2.326 -8.393 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.294 4.716 -9.636 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -9.349 5.016 -11.021 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -8.485 3.508 -11.405 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -9.961 3.460 -10.412 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -9.366 5.938 -8.830 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -9.938 4.420 -8.096 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -8.461 5.203 -7.485 1.00 0.00 H new ATOM 261 N TYR A 17 -7.901 1.089 -10.441 1.00 0.00 N ATOM 262 CA TYR A 17 -7.510 0.240 -11.572 1.00 0.00 C ATOM 263 C TYR A 17 -8.697 -0.041 -12.517 1.00 0.00 C ATOM 264 O TYR A 17 -9.817 0.430 -12.298 1.00 0.00 O ATOM 265 CB TYR A 17 -6.861 -1.054 -11.042 1.00 0.00 C ATOM 266 CG TYR A 17 -7.779 -2.074 -10.385 1.00 0.00 C ATOM 267 CD1 TYR A 17 -8.121 -1.946 -9.025 1.00 0.00 C ATOM 268 CD2 TYR A 17 -8.207 -3.206 -11.110 1.00 0.00 C ATOM 269 CE1 TYR A 17 -8.840 -2.970 -8.378 1.00 0.00 C ATOM 270 CE2 TYR A 17 -8.948 -4.220 -10.474 1.00 0.00 C ATOM 271 CZ TYR A 17 -9.238 -4.117 -9.096 1.00 0.00 C ATOM 272 OH TYR A 17 -9.888 -5.124 -8.454 1.00 0.00 O ATOM 0 H TYR A 17 -8.872 0.951 -10.163 1.00 0.00 H new ATOM 0 HA TYR A 17 -6.773 0.771 -12.174 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -6.354 -1.543 -11.874 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -6.094 -0.776 -10.320 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -7.832 -1.061 -8.477 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -7.965 -3.295 -12.159 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -9.087 -2.877 -7.331 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -9.293 -5.074 -11.038 1.00 0.00 H new ATOM 0 HH TYR A 17 -10.093 -5.840 -9.091 1.00 0.00 H new ATOM 282 N TYR A 18 -8.452 -0.805 -13.581 1.00 0.00 N ATOM 283 CA TYR A 18 -9.439 -1.194 -14.590 1.00 0.00 C ATOM 284 C TYR A 18 -9.564 -2.722 -14.657 1.00 0.00 C ATOM 285 O TYR A 18 -8.562 -3.439 -14.634 1.00 0.00 O ATOM 286 CB TYR A 18 -9.070 -0.579 -15.949 1.00 0.00 C ATOM 287 CG TYR A 18 -8.973 0.938 -15.918 1.00 0.00 C ATOM 288 CD1 TYR A 18 -10.097 1.726 -16.231 1.00 0.00 C ATOM 289 CD2 TYR A 18 -7.770 1.558 -15.524 1.00 0.00 C ATOM 290 CE1 TYR A 18 -10.020 3.131 -16.144 1.00 0.00 C ATOM 291 CE2 TYR A 18 -7.698 2.959 -15.410 1.00 0.00 C ATOM 292 CZ TYR A 18 -8.823 3.750 -15.721 1.00 0.00 C ATOM 293 OH TYR A 18 -8.751 5.104 -15.611 1.00 0.00 O ATOM 0 H TYR A 18 -7.525 -1.185 -13.772 1.00 0.00 H new ATOM 0 HA TYR A 18 -10.418 -0.806 -14.309 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -8.116 -0.990 -16.279 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -9.816 -0.873 -16.687 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -11.019 1.254 -16.538 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -6.900 0.956 -15.309 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -10.878 3.735 -16.401 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -6.781 3.428 -15.084 1.00 0.00 H new ATOM 0 HH TYR A 18 -7.855 5.360 -15.307 1.00 0.00 H new ATOM 303 N PHE A 19 -10.795 -3.221 -14.743 1.00 0.00 N ATOM 304 CA PHE A 19 -11.139 -4.645 -14.760 1.00 0.00 C ATOM 305 C PHE A 19 -12.111 -4.959 -15.902 1.00 0.00 C ATOM 306 O PHE A 19 -13.032 -4.188 -16.177 1.00 0.00 O ATOM 307 CB PHE A 19 -11.695 -5.058 -13.386 1.00 0.00 C ATOM 308 CG PHE A 19 -12.378 -6.417 -13.350 1.00 0.00 C ATOM 309 CD1 PHE A 19 -13.765 -6.524 -13.579 1.00 0.00 C ATOM 310 CD2 PHE A 19 -11.627 -7.580 -13.093 1.00 0.00 C ATOM 311 CE1 PHE A 19 -14.394 -7.781 -13.534 1.00 0.00 C ATOM 312 CE2 PHE A 19 -12.255 -8.839 -13.060 1.00 0.00 C ATOM 313 CZ PHE A 19 -13.640 -8.940 -13.279 1.00 0.00 C ATOM 0 H PHE A 19 -11.617 -2.620 -14.806 1.00 0.00 H new ATOM 0 HA PHE A 19 -10.241 -5.233 -14.948 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -10.877 -5.060 -12.666 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -12.407 -4.301 -13.057 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -14.346 -5.638 -13.790 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -10.564 -7.505 -12.920 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -15.459 -7.856 -13.696 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -11.673 -9.728 -12.866 1.00 0.00 H new ATOM 0 HZ PHE A 19 -14.124 -9.905 -13.251 1.00 0.00 H new ATOM 323 N ASN A 20 -11.910 -6.096 -16.566 1.00 0.00 N ATOM 324 CA ASN A 20 -12.745 -6.574 -17.661 1.00 0.00 C ATOM 325 C ASN A 20 -13.726 -7.652 -17.169 1.00 0.00 C ATOM 326 O ASN A 20 -13.308 -8.739 -16.769 1.00 0.00 O ATOM 327 CB ASN A 20 -11.828 -7.063 -18.789 1.00 0.00 C ATOM 328 CG ASN A 20 -12.597 -7.371 -20.060 1.00 0.00 C ATOM 329 OD1 ASN A 20 -13.626 -8.028 -20.053 1.00 0.00 O ATOM 330 ND2 ASN A 20 -12.134 -6.900 -21.193 1.00 0.00 N ATOM 0 H ASN A 20 -11.138 -6.727 -16.349 1.00 0.00 H new ATOM 0 HA ASN A 20 -13.366 -5.768 -18.052 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -11.074 -6.303 -18.997 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -11.297 -7.957 -18.462 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -12.633 -7.083 -22.063 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -11.275 -6.351 -21.204 1.00 0.00 H new ATOM 337 N HIS A 21 -15.032 -7.381 -17.233 1.00 0.00 N ATOM 338 CA HIS A 21 -16.067 -8.294 -16.718 1.00 0.00 C ATOM 339 C HIS A 21 -16.394 -9.466 -17.664 1.00 0.00 C ATOM 340 O HIS A 21 -17.013 -10.446 -17.244 1.00 0.00 O ATOM 341 CB HIS A 21 -17.305 -7.485 -16.294 1.00 0.00 C ATOM 342 CG HIS A 21 -18.338 -7.259 -17.375 1.00 0.00 C ATOM 343 ND1 HIS A 21 -19.425 -8.098 -17.642 1.00 0.00 N ATOM 344 CD2 HIS A 21 -18.380 -6.205 -18.241 1.00 0.00 C ATOM 345 CE1 HIS A 21 -20.098 -7.526 -18.655 1.00 0.00 C ATOM 346 NE2 HIS A 21 -19.490 -6.390 -19.036 1.00 0.00 N ATOM 0 H HIS A 21 -15.406 -6.525 -17.642 1.00 0.00 H new ATOM 0 HA HIS A 21 -15.663 -8.789 -15.835 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -17.784 -7.998 -15.460 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -16.974 -6.515 -15.924 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -17.679 -5.385 -18.293 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -20.999 -7.923 -19.099 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -19.798 -5.770 -19.786 1.00 0.00 H new ATOM 354 N ILE A 22 -15.936 -9.398 -18.920 1.00 0.00 N ATOM 355 CA ILE A 22 -16.106 -10.438 -19.947 1.00 0.00 C ATOM 356 C ILE A 22 -14.977 -11.481 -19.871 1.00 0.00 C ATOM 357 O ILE A 22 -15.230 -12.681 -20.002 1.00 0.00 O ATOM 358 CB ILE A 22 -16.170 -9.781 -21.351 1.00 0.00 C ATOM 359 CG1 ILE A 22 -17.261 -8.687 -21.462 1.00 0.00 C ATOM 360 CG2 ILE A 22 -16.339 -10.830 -22.465 1.00 0.00 C ATOM 361 CD1 ILE A 22 -18.707 -9.183 -21.350 1.00 0.00 C ATOM 0 H ILE A 22 -15.418 -8.589 -19.263 1.00 0.00 H new ATOM 0 HA ILE A 22 -17.044 -10.963 -19.764 1.00 0.00 H new ATOM 0 HB ILE A 22 -15.209 -9.285 -21.487 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -17.088 -7.946 -20.682 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -17.143 -8.177 -22.418 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -16.380 -10.330 -23.433 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -15.494 -11.519 -22.448 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -17.263 -11.385 -22.305 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -19.390 -8.338 -21.441 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -18.909 -9.900 -22.146 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -18.853 -9.665 -20.383 1.00 0.00 H new ATOM 373 N THR A 23 -13.739 -11.034 -19.629 1.00 0.00 N ATOM 374 CA THR A 23 -12.516 -11.865 -19.676 1.00 0.00 C ATOM 375 C THR A 23 -11.871 -12.117 -18.305 1.00 0.00 C ATOM 376 O THR A 23 -10.953 -12.934 -18.199 1.00 0.00 O ATOM 377 CB THR A 23 -11.471 -11.238 -20.615 1.00 0.00 C ATOM 378 OG1 THR A 23 -10.989 -10.040 -20.056 1.00 0.00 O ATOM 379 CG2 THR A 23 -12.021 -10.896 -22.002 1.00 0.00 C ATOM 0 H THR A 23 -13.548 -10.061 -19.389 1.00 0.00 H new ATOM 0 HA THR A 23 -12.844 -12.834 -20.054 1.00 0.00 H new ATOM 0 HB THR A 23 -10.688 -11.988 -20.729 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.323 -9.644 -20.656 1.00 0.00 H new ATOM 0 HG21 THR A 23 -11.229 -10.458 -22.610 1.00 0.00 H new ATOM 0 HG22 THR A 23 -12.387 -11.804 -22.482 1.00 0.00 H new ATOM 0 HG23 THR A 23 -12.839 -10.183 -21.903 1.00 0.00 H new ATOM 387 N ASN A 24 -12.334 -11.431 -17.254 1.00 0.00 N ATOM 388 CA ASN A 24 -11.748 -11.386 -15.904 1.00 0.00 C ATOM 389 C ASN A 24 -10.302 -10.836 -15.834 1.00 0.00 C ATOM 390 O ASN A 24 -9.622 -11.005 -14.816 1.00 0.00 O ATOM 391 CB ASN A 24 -11.960 -12.724 -15.164 1.00 0.00 C ATOM 392 CG ASN A 24 -13.410 -13.178 -15.169 1.00 0.00 C ATOM 393 OD1 ASN A 24 -14.289 -12.540 -14.605 1.00 0.00 O ATOM 394 ND2 ASN A 24 -13.715 -14.292 -15.798 1.00 0.00 N ATOM 0 H ASN A 24 -13.176 -10.859 -17.324 1.00 0.00 H new ATOM 0 HA ASN A 24 -12.306 -10.627 -15.355 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -11.342 -13.492 -15.629 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -11.620 -12.622 -14.133 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -14.680 -14.621 -15.814 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -12.986 -14.827 -16.270 1.00 0.00 H new ATOM 401 N ALA A 25 -9.823 -10.162 -16.886 1.00 0.00 N ATOM 402 CA ALA A 25 -8.533 -9.466 -16.898 1.00 0.00 C ATOM 403 C ALA A 25 -8.558 -8.174 -16.049 1.00 0.00 C ATOM 404 O ALA A 25 -9.620 -7.605 -15.794 1.00 0.00 O ATOM 405 CB ALA A 25 -8.143 -9.180 -18.355 1.00 0.00 C ATOM 0 H ALA A 25 -10.330 -10.084 -17.767 1.00 0.00 H new ATOM 0 HA ALA A 25 -7.780 -10.107 -16.439 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -7.184 -8.662 -18.380 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.062 -10.120 -18.901 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.905 -8.555 -18.820 1.00 0.00 H new ATOM 411 N SER A 26 -7.386 -7.685 -15.634 1.00 0.00 N ATOM 412 CA SER A 26 -7.234 -6.390 -14.948 1.00 0.00 C ATOM 413 C SER A 26 -5.886 -5.720 -15.241 1.00 0.00 C ATOM 414 O SER A 26 -4.883 -6.394 -15.494 1.00 0.00 O ATOM 415 CB SER A 26 -7.442 -6.528 -13.433 1.00 0.00 C ATOM 416 OG SER A 26 -6.511 -7.420 -12.844 1.00 0.00 O ATOM 0 H SER A 26 -6.504 -8.180 -15.764 1.00 0.00 H new ATOM 0 HA SER A 26 -8.013 -5.743 -15.350 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.350 -5.548 -12.965 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.455 -6.881 -13.238 1.00 0.00 H new ATOM 0 HG SER A 26 -6.678 -7.477 -11.880 1.00 0.00 H new ATOM 422 N GLN A 27 -5.867 -4.383 -15.220 1.00 0.00 N ATOM 423 CA GLN A 27 -4.671 -3.555 -15.419 1.00 0.00 C ATOM 424 C GLN A 27 -4.785 -2.201 -14.689 1.00 0.00 C ATOM 425 O GLN A 27 -5.886 -1.708 -14.447 1.00 0.00 O ATOM 426 CB GLN A 27 -4.406 -3.387 -16.927 1.00 0.00 C ATOM 427 CG GLN A 27 -5.428 -2.527 -17.687 1.00 0.00 C ATOM 428 CD GLN A 27 -5.001 -2.331 -19.140 1.00 0.00 C ATOM 429 OE1 GLN A 27 -4.829 -3.269 -19.909 1.00 0.00 O ATOM 430 NE2 GLN A 27 -4.786 -1.109 -19.571 1.00 0.00 N ATOM 0 H GLN A 27 -6.709 -3.830 -15.059 1.00 0.00 H new ATOM 0 HA GLN A 27 -3.813 -4.061 -14.976 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -3.418 -2.946 -17.057 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -4.377 -4.376 -17.385 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -6.408 -3.004 -17.653 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -5.528 -1.557 -17.199 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -4.924 -0.316 -18.945 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -4.481 -0.953 -20.532 1.00 0.00 H new ATOM 439 N PHE A 28 -3.652 -1.588 -14.334 1.00 0.00 N ATOM 440 CA PHE A 28 -3.611 -0.350 -13.547 1.00 0.00 C ATOM 441 C PHE A 28 -3.903 0.918 -14.376 1.00 0.00 C ATOM 442 O PHE A 28 -4.622 1.806 -13.917 1.00 0.00 O ATOM 443 CB PHE A 28 -2.242 -0.288 -12.856 1.00 0.00 C ATOM 444 CG PHE A 28 -1.932 1.044 -12.206 1.00 0.00 C ATOM 445 CD1 PHE A 28 -1.129 1.978 -12.886 1.00 0.00 C ATOM 446 CD2 PHE A 28 -2.464 1.361 -10.943 1.00 0.00 C ATOM 447 CE1 PHE A 28 -0.854 3.228 -12.303 1.00 0.00 C ATOM 448 CE2 PHE A 28 -2.187 2.610 -10.358 1.00 0.00 C ATOM 449 CZ PHE A 28 -1.382 3.543 -11.037 1.00 0.00 C ATOM 0 H PHE A 28 -2.728 -1.940 -14.587 1.00 0.00 H new ATOM 0 HA PHE A 28 -4.411 -0.372 -12.808 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -2.195 -1.069 -12.097 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -1.467 -0.510 -13.590 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -0.723 1.735 -13.857 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -3.084 0.646 -10.423 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -0.239 3.945 -12.826 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -2.593 2.853 -9.387 1.00 0.00 H new ATOM 0 HZ PHE A 28 -1.169 4.501 -10.587 1.00 0.00 H new ATOM 459 N GLU A 29 -3.370 1.003 -15.599 1.00 0.00 N ATOM 460 CA GLU A 29 -3.535 2.158 -16.497 1.00 0.00 C ATOM 461 C GLU A 29 -4.775 2.036 -17.402 1.00 0.00 C ATOM 462 O GLU A 29 -5.254 0.932 -17.674 1.00 0.00 O ATOM 463 CB GLU A 29 -2.243 2.389 -17.304 1.00 0.00 C ATOM 464 CG GLU A 29 -1.941 1.287 -18.335 1.00 0.00 C ATOM 465 CD GLU A 29 -0.565 1.470 -19.013 1.00 0.00 C ATOM 466 OE1 GLU A 29 -0.152 2.622 -19.304 1.00 0.00 O ATOM 467 OE2 GLU A 29 0.119 0.451 -19.286 1.00 0.00 O ATOM 0 H GLU A 29 -2.801 0.259 -16.003 1.00 0.00 H new ATOM 0 HA GLU A 29 -3.714 3.038 -15.879 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -2.317 3.346 -17.821 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -1.404 2.465 -16.612 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -1.973 0.315 -17.843 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -2.720 1.284 -19.097 1.00 0.00 H new ATOM 474 N ARG A 30 -5.295 3.167 -17.898 1.00 0.00 N ATOM 475 CA ARG A 30 -6.534 3.227 -18.696 1.00 0.00 C ATOM 476 C ARG A 30 -6.407 2.439 -20.022 1.00 0.00 C ATOM 477 O ARG A 30 -5.488 2.729 -20.795 1.00 0.00 O ATOM 478 CB ARG A 30 -6.923 4.710 -18.875 1.00 0.00 C ATOM 479 CG ARG A 30 -8.224 4.926 -19.665 1.00 0.00 C ATOM 480 CD ARG A 30 -7.954 5.201 -21.152 1.00 0.00 C ATOM 481 NE ARG A 30 -8.976 4.594 -22.018 1.00 0.00 N ATOM 482 CZ ARG A 30 -10.146 5.076 -22.384 1.00 0.00 C ATOM 483 NH1 ARG A 30 -10.616 6.210 -21.949 1.00 0.00 N ATOM 484 NH2 ARG A 30 -10.876 4.396 -23.213 1.00 0.00 N ATOM 0 H ARG A 30 -4.863 4.080 -17.756 1.00 0.00 H new ATOM 0 HA ARG A 30 -7.348 2.728 -18.171 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -7.027 5.169 -17.892 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -6.111 5.229 -19.384 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -8.858 4.044 -19.568 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -8.775 5.763 -19.235 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -7.927 6.277 -21.323 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -6.972 4.811 -21.421 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.747 3.671 -22.387 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -10.071 6.770 -21.293 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -11.529 6.538 -22.264 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -10.542 3.502 -23.572 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -11.784 4.756 -23.506 1.00 0.00 H new ATOM 498 N PRO A 31 -7.291 1.460 -20.316 1.00 0.00 N ATOM 499 CA PRO A 31 -7.180 0.590 -21.494 1.00 0.00 C ATOM 500 C PRO A 31 -7.556 1.304 -22.802 1.00 0.00 C ATOM 501 O PRO A 31 -8.602 1.950 -22.895 1.00 0.00 O ATOM 502 CB PRO A 31 -8.095 -0.608 -21.209 1.00 0.00 C ATOM 503 CG PRO A 31 -9.163 -0.012 -20.295 1.00 0.00 C ATOM 504 CD PRO A 31 -8.370 0.985 -19.458 1.00 0.00 C ATOM 0 HA PRO A 31 -6.147 0.279 -21.648 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -8.527 -1.013 -22.124 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -7.556 -1.422 -20.723 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -9.955 0.476 -20.863 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -9.637 -0.774 -19.676 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -9.002 1.811 -19.132 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -7.975 0.512 -18.559 1.00 0.00 H new