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= 1.19 K(o=1.2,f=-8.2!) USER MOD Set 1.2: A 23 THR OG1 : rot 180:sc=-0.00529 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 22:sc= 0.112 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=-0.00408 X(o=-0.0041,f=-0.22) USER MOD Single : A 24 ASN : amide:sc= -0.0863 X(o=-0.086,f=-0.12) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 1.16 K(o=1.2,f=0) USER MOD ----------------------------------------------------------------- ATOM 58 N PRO A 4 -14.488 -2.767 -25.136 1.00 0.00 N ATOM 59 CA PRO A 4 -15.521 -3.706 -24.682 1.00 0.00 C ATOM 60 C PRO A 4 -15.164 -4.531 -23.433 1.00 0.00 C ATOM 61 O PRO A 4 -14.080 -5.112 -23.329 1.00 0.00 O ATOM 62 CB PRO A 4 -15.826 -4.601 -25.888 1.00 0.00 C ATOM 63 CG PRO A 4 -15.557 -3.667 -27.065 1.00 0.00 C ATOM 64 CD PRO A 4 -14.348 -2.866 -26.585 1.00 0.00 C ATOM 0 HA PRO A 4 -16.390 -3.139 -24.346 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -15.184 -5.482 -25.913 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -16.856 -4.957 -25.879 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -15.340 -4.219 -27.979 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -16.412 -3.024 -27.276 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -13.417 -3.364 -26.855 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -14.326 -1.878 -27.044 1.00 0.00 H new ATOM 72 N GLY A 5 -16.106 -4.591 -22.488 1.00 0.00 N ATOM 73 CA GLY A 5 -16.007 -5.332 -21.224 1.00 0.00 C ATOM 74 C GLY A 5 -15.279 -4.615 -20.079 1.00 0.00 C ATOM 75 O GLY A 5 -15.429 -5.031 -18.929 1.00 0.00 O ATOM 0 H GLY A 5 -16.997 -4.104 -22.585 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -17.015 -5.577 -20.890 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -15.497 -6.276 -21.418 1.00 0.00 H new ATOM 79 N TRP A 6 -14.527 -3.543 -20.345 1.00 0.00 N ATOM 80 CA TRP A 6 -13.739 -2.816 -19.337 1.00 0.00 C ATOM 81 C TRP A 6 -14.553 -1.764 -18.566 1.00 0.00 C ATOM 82 O TRP A 6 -15.337 -1.009 -19.145 1.00 0.00 O ATOM 83 CB TRP A 6 -12.520 -2.175 -20.004 1.00 0.00 C ATOM 84 CG TRP A 6 -11.490 -3.135 -20.518 1.00 0.00 C ATOM 85 CD1 TRP A 6 -11.460 -3.641 -21.770 1.00 0.00 C ATOM 86 CD2 TRP A 6 -10.369 -3.760 -19.813 1.00 0.00 C ATOM 87 NE1 TRP A 6 -10.390 -4.501 -21.908 1.00 0.00 N ATOM 88 CE2 TRP A 6 -9.712 -4.646 -20.720 1.00 0.00 C ATOM 89 CE3 TRP A 6 -9.849 -3.686 -18.501 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -8.636 -5.456 -20.339 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -8.738 -4.466 -18.120 1.00 0.00 C ATOM 92 CH2 TRP A 6 -8.138 -5.359 -19.028 1.00 0.00 C ATOM 0 H TRP A 6 -14.445 -3.147 -21.281 1.00 0.00 H new ATOM 0 HA TRP A 6 -13.417 -3.546 -18.594 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -12.864 -1.558 -20.834 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -12.044 -1.507 -19.286 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -12.170 -3.407 -22.549 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -10.135 -4.969 -22.778 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -10.308 -3.024 -17.782 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -8.194 -6.146 -21.043 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -8.342 -4.377 -17.119 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -7.300 -5.966 -18.719 1.00 0.00 H new ATOM 103 N GLU A 7 -14.320 -1.677 -17.256 1.00 0.00 N ATOM 104 CA GLU A 7 -14.905 -0.692 -16.334 1.00 0.00 C ATOM 105 C GLU A 7 -13.928 -0.366 -15.181 1.00 0.00 C ATOM 106 O GLU A 7 -13.049 -1.172 -14.857 1.00 0.00 O ATOM 107 CB GLU A 7 -16.250 -1.243 -15.817 1.00 0.00 C ATOM 108 CG GLU A 7 -17.049 -0.240 -14.970 1.00 0.00 C ATOM 109 CD GLU A 7 -18.517 -0.673 -14.760 1.00 0.00 C ATOM 110 OE1 GLU A 7 -18.797 -1.882 -14.553 1.00 0.00 O ATOM 111 OE2 GLU A 7 -19.418 0.206 -14.778 1.00 0.00 O ATOM 0 H GLU A 7 -13.688 -2.322 -16.782 1.00 0.00 H new ATOM 0 HA GLU A 7 -15.087 0.247 -16.856 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -16.857 -1.550 -16.669 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -16.061 -2.137 -15.222 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -16.566 -0.125 -14.000 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -17.028 0.736 -15.455 1.00 0.00 H new ATOM 118 N LYS A 8 -14.061 0.807 -14.544 1.00 0.00 N ATOM 119 CA LYS A 8 -13.261 1.188 -13.369 1.00 0.00 C ATOM 120 C LYS A 8 -13.603 0.344 -12.138 1.00 0.00 C ATOM 121 O LYS A 8 -14.759 -0.019 -11.900 1.00 0.00 O ATOM 122 CB LYS A 8 -13.406 2.685 -13.051 1.00 0.00 C ATOM 123 CG LYS A 8 -12.583 3.514 -14.042 1.00 0.00 C ATOM 124 CD LYS A 8 -12.739 5.029 -13.847 1.00 0.00 C ATOM 125 CE LYS A 8 -12.021 5.499 -12.575 1.00 0.00 C ATOM 126 NZ LYS A 8 -12.167 6.964 -12.373 1.00 0.00 N ATOM 0 H LYS A 8 -14.730 1.522 -14.830 1.00 0.00 H new ATOM 0 HA LYS A 8 -12.220 0.990 -13.626 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -14.455 2.976 -13.104 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -13.071 2.883 -12.033 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -11.531 3.249 -13.940 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -12.881 3.253 -15.058 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -12.334 5.554 -14.712 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -13.797 5.284 -13.786 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -12.425 4.970 -11.712 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -10.963 5.244 -12.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -11.669 7.246 -11.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -11.759 7.469 -13.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -13.175 7.204 -12.288 1.00 0.00 H new ATOM 140 N ARG A 9 -12.570 0.077 -11.345 1.00 0.00 N ATOM 141 CA ARG A 9 -12.585 -0.695 -10.087 1.00 0.00 C ATOM 142 C ARG A 9 -11.543 -0.137 -9.100 1.00 0.00 C ATOM 143 O ARG A 9 -10.735 0.716 -9.472 1.00 0.00 O ATOM 144 CB ARG A 9 -12.390 -2.183 -10.451 1.00 0.00 C ATOM 145 CG ARG A 9 -12.851 -3.151 -9.350 1.00 0.00 C ATOM 146 CD ARG A 9 -12.977 -4.582 -9.891 1.00 0.00 C ATOM 147 NE ARG A 9 -13.330 -5.526 -8.813 1.00 0.00 N ATOM 148 CZ ARG A 9 -13.538 -6.824 -8.932 1.00 0.00 C ATOM 149 NH1 ARG A 9 -13.824 -7.540 -7.883 1.00 0.00 N ATOM 150 NH2 ARG A 9 -13.470 -7.443 -10.076 1.00 0.00 N ATOM 0 H ARG A 9 -11.634 0.412 -11.571 1.00 0.00 H new ATOM 0 HA ARG A 9 -13.537 -0.603 -9.564 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -12.940 -2.399 -11.367 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -11.336 -2.362 -10.662 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -12.140 -3.132 -8.524 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -13.811 -2.823 -8.952 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -13.738 -4.614 -10.671 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -12.036 -4.885 -10.351 1.00 0.00 H new ATOM 0 HE ARG A 9 -13.423 -5.134 -7.876 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -13.888 -7.098 -6.966 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -13.984 -8.543 -7.978 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -13.249 -6.923 -10.925 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -13.638 -8.448 -10.123 1.00 0.00 H new ATOM 164 N MET A 10 -11.565 -0.561 -7.834 1.00 0.00 N ATOM 165 CA MET A 10 -10.761 0.063 -6.771 1.00 0.00 C ATOM 166 C MET A 10 -10.455 -0.895 -5.607 1.00 0.00 C ATOM 167 O MET A 10 -11.326 -1.641 -5.153 1.00 0.00 O ATOM 168 CB MET A 10 -11.516 1.312 -6.278 1.00 0.00 C ATOM 169 CG MET A 10 -10.768 2.128 -5.221 1.00 0.00 C ATOM 170 SD MET A 10 -11.643 3.650 -4.764 1.00 0.00 S ATOM 171 CE MET A 10 -10.472 4.316 -3.555 1.00 0.00 C ATOM 0 H MET A 10 -12.137 -1.343 -7.514 1.00 0.00 H new ATOM 0 HA MET A 10 -9.789 0.337 -7.182 1.00 0.00 H new ATOM 0 HB2 MET A 10 -11.727 1.955 -7.133 1.00 0.00 H new ATOM 0 HB3 MET A 10 -12.477 1.002 -5.867 1.00 0.00 H new ATOM 0 HG2 MET A 10 -10.623 1.516 -4.331 1.00 0.00 H new ATOM 0 HG3 MET A 10 -9.777 2.382 -5.598 1.00 0.00 H new ATOM 0 HE1 MET A 10 -10.850 5.261 -3.164 1.00 0.00 H new ATOM 0 HE2 MET A 10 -10.352 3.607 -2.736 1.00 0.00 H new ATOM 0 HE3 MET A 10 -9.508 4.482 -4.036 1.00 0.00 H new ATOM 181 N PHE A 11 -9.213 -0.852 -5.116 1.00 0.00 N ATOM 182 CA PHE A 11 -8.734 -1.578 -3.935 1.00 0.00 C ATOM 183 C PHE A 11 -9.049 -0.821 -2.634 1.00 0.00 C ATOM 184 O PHE A 11 -9.033 0.412 -2.592 1.00 0.00 O ATOM 185 CB PHE A 11 -7.217 -1.812 -4.049 1.00 0.00 C ATOM 186 CG PHE A 11 -6.784 -2.759 -5.153 1.00 0.00 C ATOM 187 CD1 PHE A 11 -6.814 -4.151 -4.933 1.00 0.00 C ATOM 188 CD2 PHE A 11 -6.316 -2.262 -6.383 1.00 0.00 C ATOM 189 CE1 PHE A 11 -6.381 -5.036 -5.937 1.00 0.00 C ATOM 190 CE2 PHE A 11 -5.887 -3.147 -7.389 1.00 0.00 C ATOM 191 CZ PHE A 11 -5.918 -4.535 -7.166 1.00 0.00 C ATOM 0 H PHE A 11 -8.483 -0.287 -5.549 1.00 0.00 H new ATOM 0 HA PHE A 11 -9.254 -2.535 -3.897 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -6.729 -0.850 -4.207 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -6.854 -2.201 -3.097 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -7.171 -4.539 -3.990 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -6.286 -1.196 -6.556 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -6.404 -6.102 -5.763 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -5.534 -2.760 -8.333 1.00 0.00 H new ATOM 0 HZ PHE A 11 -5.587 -5.215 -7.937 1.00 0.00 H new ATOM 231 N THR A 15 -6.287 2.505 -4.056 1.00 0.00 N ATOM 232 CA THR A 15 -5.747 2.453 -5.433 1.00 0.00 C ATOM 233 C THR A 15 -6.845 2.134 -6.452 1.00 0.00 C ATOM 234 O THR A 15 -7.537 1.124 -6.326 1.00 0.00 O ATOM 235 CB THR A 15 -4.609 1.422 -5.553 1.00 0.00 C ATOM 236 OG1 THR A 15 -3.621 1.661 -4.575 1.00 0.00 O ATOM 237 CG2 THR A 15 -3.908 1.461 -6.914 1.00 0.00 C ATOM 0 HA THR A 15 -5.344 3.442 -5.653 1.00 0.00 H new ATOM 0 HB THR A 15 -5.081 0.449 -5.421 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.010 2.172 -3.835 1.00 0.00 H new ATOM 0 HG21 THR A 15 -3.116 0.712 -6.937 1.00 0.00 H new ATOM 0 HG22 THR A 15 -4.631 1.249 -7.702 1.00 0.00 H new ATOM 0 HG23 THR A 15 -3.477 2.449 -7.073 1.00 0.00 H new ATOM 245 N VAL A 16 -6.990 2.968 -7.486 1.00 0.00 N ATOM 246 CA VAL A 16 -7.961 2.802 -8.584 1.00 0.00 C ATOM 247 C VAL A 16 -7.312 2.097 -9.782 1.00 0.00 C ATOM 248 O VAL A 16 -6.141 2.328 -10.091 1.00 0.00 O ATOM 249 CB VAL A 16 -8.566 4.170 -8.967 1.00 0.00 C ATOM 250 CG1 VAL A 16 -9.446 4.125 -10.220 1.00 0.00 C ATOM 251 CG2 VAL A 16 -9.431 4.710 -7.819 1.00 0.00 C ATOM 0 H VAL A 16 -6.418 3.806 -7.590 1.00 0.00 H new ATOM 0 HA VAL A 16 -8.778 2.164 -8.247 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.712 4.816 -9.171 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -9.836 5.122 -10.427 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -8.853 3.784 -11.069 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -10.276 3.438 -10.057 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -9.851 5.675 -8.103 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -10.240 4.009 -7.612 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -8.817 4.830 -6.926 1.00 0.00 H new ATOM 261 N TYR A 17 -8.073 1.229 -10.451 1.00 0.00 N ATOM 262 CA TYR A 17 -7.648 0.427 -11.604 1.00 0.00 C ATOM 263 C TYR A 17 -8.820 0.147 -12.568 1.00 0.00 C ATOM 264 O TYR A 17 -9.939 0.630 -12.371 1.00 0.00 O ATOM 265 CB TYR A 17 -6.990 -0.869 -11.090 1.00 0.00 C ATOM 266 CG TYR A 17 -7.905 -1.903 -10.449 1.00 0.00 C ATOM 267 CD1 TYR A 17 -8.297 -1.764 -9.103 1.00 0.00 C ATOM 268 CD2 TYR A 17 -8.286 -3.052 -11.171 1.00 0.00 C ATOM 269 CE1 TYR A 17 -9.015 -2.796 -8.467 1.00 0.00 C ATOM 270 CE2 TYR A 17 -9.022 -4.076 -10.544 1.00 0.00 C ATOM 271 CZ TYR A 17 -9.355 -3.963 -9.177 1.00 0.00 C ATOM 272 OH TYR A 17 -9.994 -4.979 -8.536 1.00 0.00 O ATOM 0 H TYR A 17 -9.045 1.057 -10.194 1.00 0.00 H new ATOM 0 HA TYR A 17 -6.916 0.987 -12.186 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -6.477 -1.343 -11.927 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -6.226 -0.595 -10.362 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -8.047 -0.866 -8.558 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -8.012 -3.148 -12.211 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -9.305 -2.691 -7.432 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -9.330 -4.944 -11.107 1.00 0.00 H new ATOM 0 HH TYR A 17 -10.158 -5.711 -9.166 1.00 0.00 H new ATOM 282 N TYR A 18 -8.568 -0.630 -13.622 1.00 0.00 N ATOM 283 CA TYR A 18 -9.546 -1.032 -14.635 1.00 0.00 C ATOM 284 C TYR A 18 -9.651 -2.561 -14.695 1.00 0.00 C ATOM 285 O TYR A 18 -8.640 -3.266 -14.679 1.00 0.00 O ATOM 286 CB TYR A 18 -9.172 -0.427 -15.997 1.00 0.00 C ATOM 287 CG TYR A 18 -9.049 1.088 -15.977 1.00 0.00 C ATOM 288 CD1 TYR A 18 -10.154 1.896 -16.308 1.00 0.00 C ATOM 289 CD2 TYR A 18 -7.836 1.688 -15.583 1.00 0.00 C ATOM 290 CE1 TYR A 18 -10.053 3.299 -16.221 1.00 0.00 C ATOM 291 CE2 TYR A 18 -7.738 3.087 -15.474 1.00 0.00 C ATOM 292 CZ TYR A 18 -8.850 3.897 -15.785 1.00 0.00 C ATOM 293 OH TYR A 18 -8.755 5.248 -15.662 1.00 0.00 O ATOM 0 H TYR A 18 -7.639 -1.012 -13.801 1.00 0.00 H new ATOM 0 HA TYR A 18 -10.529 -0.649 -14.362 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -8.226 -0.856 -16.328 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -9.926 -0.712 -16.731 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -11.079 1.440 -16.629 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -6.977 1.071 -15.364 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -10.897 3.918 -16.488 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -6.812 3.541 -15.152 1.00 0.00 H new ATOM 0 HH TYR A 18 -7.857 5.486 -15.349 1.00 0.00 H new ATOM 303 N PHE A 19 -10.877 -3.077 -14.768 1.00 0.00 N ATOM 304 CA PHE A 19 -11.198 -4.506 -14.758 1.00 0.00 C ATOM 305 C PHE A 19 -12.161 -4.859 -15.896 1.00 0.00 C ATOM 306 O PHE A 19 -13.095 -4.108 -16.188 1.00 0.00 O ATOM 307 CB PHE A 19 -11.757 -4.887 -13.378 1.00 0.00 C ATOM 308 CG PHE A 19 -12.420 -6.253 -13.305 1.00 0.00 C ATOM 309 CD1 PHE A 19 -11.634 -7.402 -13.105 1.00 0.00 C ATOM 310 CD2 PHE A 19 -13.820 -6.382 -13.440 1.00 0.00 C ATOM 311 CE1 PHE A 19 -12.235 -8.670 -13.041 1.00 0.00 C ATOM 312 CE2 PHE A 19 -14.421 -7.651 -13.359 1.00 0.00 C ATOM 313 CZ PHE A 19 -13.629 -8.796 -13.166 1.00 0.00 C ATOM 0 H PHE A 19 -11.708 -2.489 -14.839 1.00 0.00 H new ATOM 0 HA PHE A 19 -10.293 -5.088 -14.932 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -10.944 -4.856 -12.653 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -12.483 -4.132 -13.076 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -10.563 -7.309 -13.000 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -14.429 -5.506 -13.606 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -11.625 -9.549 -12.896 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -15.493 -7.746 -13.445 1.00 0.00 H new ATOM 0 HZ PHE A 19 -14.091 -9.771 -13.114 1.00 0.00 H new ATOM 323 N ASN A 20 -11.939 -6.008 -16.536 1.00 0.00 N ATOM 324 CA ASN A 20 -12.778 -6.529 -17.605 1.00 0.00 C ATOM 325 C ASN A 20 -13.746 -7.594 -17.069 1.00 0.00 C ATOM 326 O ASN A 20 -13.326 -8.673 -16.644 1.00 0.00 O ATOM 327 CB ASN A 20 -11.883 -7.052 -18.733 1.00 0.00 C ATOM 328 CG ASN A 20 -12.680 -7.345 -19.992 1.00 0.00 C ATOM 329 OD1 ASN A 20 -13.712 -7.998 -19.971 1.00 0.00 O ATOM 330 ND2 ASN A 20 -12.242 -6.858 -21.127 1.00 0.00 N ATOM 0 H ASN A 20 -11.149 -6.614 -16.316 1.00 0.00 H new ATOM 0 HA ASN A 20 -13.401 -5.733 -18.013 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -11.110 -6.317 -18.955 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -11.376 -7.959 -18.404 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -12.762 -7.025 -21.988 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -11.381 -6.312 -21.149 1.00 0.00 H new ATOM 337 N HIS A 21 -15.052 -7.318 -17.128 1.00 0.00 N ATOM 338 CA HIS A 21 -16.084 -8.210 -16.584 1.00 0.00 C ATOM 339 C HIS A 21 -16.362 -9.445 -17.463 1.00 0.00 C ATOM 340 O HIS A 21 -16.919 -10.435 -16.983 1.00 0.00 O ATOM 341 CB HIS A 21 -17.349 -7.389 -16.269 1.00 0.00 C ATOM 342 CG HIS A 21 -18.342 -7.267 -17.406 1.00 0.00 C ATOM 343 ND1 HIS A 21 -19.320 -8.213 -17.734 1.00 0.00 N ATOM 344 CD2 HIS A 21 -18.444 -6.220 -18.277 1.00 0.00 C ATOM 345 CE1 HIS A 21 -19.985 -7.713 -18.791 1.00 0.00 C ATOM 346 NE2 HIS A 21 -19.480 -6.517 -19.136 1.00 0.00 N ATOM 0 H HIS A 21 -15.425 -6.470 -17.554 1.00 0.00 H new ATOM 0 HA HIS A 21 -15.707 -8.638 -15.655 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -17.853 -7.842 -15.416 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -17.045 -6.387 -15.965 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -17.831 -5.331 -18.290 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -20.807 -8.203 -19.291 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -19.807 -5.929 -19.903 1.00 0.00 H new ATOM 354 N ILE A 22 -15.932 -9.413 -18.731 1.00 0.00 N ATOM 355 CA ILE A 22 -16.131 -10.478 -19.729 1.00 0.00 C ATOM 356 C ILE A 22 -14.968 -11.483 -19.701 1.00 0.00 C ATOM 357 O ILE A 22 -15.189 -12.694 -19.787 1.00 0.00 O ATOM 358 CB ILE A 22 -16.310 -9.852 -21.139 1.00 0.00 C ATOM 359 CG1 ILE A 22 -17.478 -8.833 -21.137 1.00 0.00 C ATOM 360 CG2 ILE A 22 -16.538 -10.942 -22.205 1.00 0.00 C ATOM 361 CD1 ILE A 22 -17.722 -8.116 -22.471 1.00 0.00 C ATOM 0 H ILE A 22 -15.417 -8.617 -19.106 1.00 0.00 H new ATOM 0 HA ILE A 22 -17.038 -11.030 -19.481 1.00 0.00 H new ATOM 0 HB ILE A 22 -15.391 -9.323 -21.393 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -18.392 -9.353 -20.850 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -17.283 -8.083 -20.370 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -16.660 -10.475 -23.182 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -15.680 -11.613 -22.228 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -17.436 -11.509 -21.959 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -18.559 -7.425 -22.365 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -16.828 -7.562 -22.755 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -17.953 -8.851 -23.242 1.00 0.00 H new ATOM 373 N THR A 23 -13.733 -10.993 -19.543 1.00 0.00 N ATOM 374 CA THR A 23 -12.490 -11.789 -19.644 1.00 0.00 C ATOM 375 C THR A 23 -11.783 -12.021 -18.301 1.00 0.00 C ATOM 376 O THR A 23 -10.788 -12.749 -18.248 1.00 0.00 O ATOM 377 CB THR A 23 -11.509 -11.146 -20.639 1.00 0.00 C ATOM 378 OG1 THR A 23 -11.026 -9.933 -20.115 1.00 0.00 O ATOM 379 CG2 THR A 23 -12.139 -10.825 -21.996 1.00 0.00 C ATOM 0 H THR A 23 -13.559 -10.009 -19.336 1.00 0.00 H new ATOM 0 HA THR A 23 -12.804 -12.769 -20.004 1.00 0.00 H new ATOM 0 HB THR A 23 -10.717 -11.880 -20.788 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.401 -9.528 -20.751 1.00 0.00 H new ATOM 0 HG21 THR A 23 -11.390 -10.374 -22.647 1.00 0.00 H new ATOM 0 HG22 THR A 23 -12.510 -11.743 -22.451 1.00 0.00 H new ATOM 0 HG23 THR A 23 -12.966 -10.129 -21.858 1.00 0.00 H new ATOM 387 N ASN A 24 -12.282 -11.420 -17.211 1.00 0.00 N ATOM 388 CA ASN A 24 -11.694 -11.418 -15.861 1.00 0.00 C ATOM 389 C ASN A 24 -10.279 -10.787 -15.767 1.00 0.00 C ATOM 390 O ASN A 24 -9.585 -10.953 -14.761 1.00 0.00 O ATOM 391 CB ASN A 24 -11.825 -12.831 -15.249 1.00 0.00 C ATOM 392 CG ASN A 24 -11.665 -12.856 -13.736 1.00 0.00 C ATOM 393 OD1 ASN A 24 -12.343 -12.150 -13.000 1.00 0.00 O ATOM 394 ND2 ASN A 24 -10.791 -13.688 -13.212 1.00 0.00 N ATOM 0 H ASN A 24 -13.155 -10.893 -17.248 1.00 0.00 H new ATOM 0 HA ASN A 24 -12.270 -10.732 -15.241 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -12.800 -13.242 -15.510 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -11.075 -13.483 -15.696 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -10.682 -13.742 -12.199 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -10.223 -14.279 -13.818 1.00 0.00 H new ATOM 401 N ALA A 25 -9.837 -10.059 -16.800 1.00 0.00 N ATOM 402 CA ALA A 25 -8.557 -9.346 -16.827 1.00 0.00 C ATOM 403 C ALA A 25 -8.581 -8.050 -15.988 1.00 0.00 C ATOM 404 O ALA A 25 -9.646 -7.489 -15.718 1.00 0.00 O ATOM 405 CB ALA A 25 -8.186 -9.071 -18.291 1.00 0.00 C ATOM 0 H ALA A 25 -10.374 -9.948 -17.660 1.00 0.00 H new ATOM 0 HA ALA A 25 -7.794 -9.973 -16.365 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -7.235 -8.540 -18.332 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.098 -10.016 -18.828 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.962 -8.462 -18.755 1.00 0.00 H new ATOM 411 N SER A 26 -7.407 -7.544 -15.596 1.00 0.00 N ATOM 412 CA SER A 26 -7.255 -6.245 -14.917 1.00 0.00 C ATOM 413 C SER A 26 -5.933 -5.549 -15.266 1.00 0.00 C ATOM 414 O SER A 26 -4.926 -6.206 -15.553 1.00 0.00 O ATOM 415 CB SER A 26 -7.398 -6.391 -13.395 1.00 0.00 C ATOM 416 OG SER A 26 -6.413 -7.252 -12.845 1.00 0.00 O ATOM 0 H SER A 26 -6.521 -8.029 -15.742 1.00 0.00 H new ATOM 0 HA SER A 26 -8.062 -5.611 -15.284 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.321 -5.409 -12.929 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.389 -6.779 -13.160 1.00 0.00 H new ATOM 0 HG SER A 26 -6.539 -7.316 -11.875 1.00 0.00 H new ATOM 422 N GLN A 27 -5.936 -4.212 -15.248 1.00 0.00 N ATOM 423 CA GLN A 27 -4.758 -3.362 -15.470 1.00 0.00 C ATOM 424 C GLN A 27 -4.890 -2.009 -14.743 1.00 0.00 C ATOM 425 O GLN A 27 -5.998 -1.543 -14.475 1.00 0.00 O ATOM 426 CB GLN A 27 -4.513 -3.200 -16.981 1.00 0.00 C ATOM 427 CG GLN A 27 -5.579 -2.407 -17.750 1.00 0.00 C ATOM 428 CD GLN A 27 -5.135 -2.182 -19.194 1.00 0.00 C ATOM 429 OE1 GLN A 27 -5.053 -3.093 -20.007 1.00 0.00 O ATOM 430 NE2 GLN A 27 -4.803 -0.965 -19.563 1.00 0.00 N ATOM 0 H GLN A 27 -6.784 -3.673 -15.073 1.00 0.00 H new ATOM 0 HA GLN A 27 -3.883 -3.848 -15.039 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -3.550 -2.710 -17.123 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -4.434 -4.192 -17.425 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -6.526 -2.947 -17.734 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -5.751 -1.448 -17.262 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -4.866 -0.195 -18.897 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -4.482 -0.790 -20.515 1.00 0.00 H new ATOM 439 N PHE A 28 -3.766 -1.373 -14.400 1.00 0.00 N ATOM 440 CA PHE A 28 -3.737 -0.154 -13.581 1.00 0.00 C ATOM 441 C PHE A 28 -3.983 1.132 -14.392 1.00 0.00 C ATOM 442 O PHE A 28 -4.716 2.018 -13.949 1.00 0.00 O ATOM 443 CB PHE A 28 -2.391 -0.122 -12.844 1.00 0.00 C ATOM 444 CG PHE A 28 -2.094 1.194 -12.160 1.00 0.00 C ATOM 445 CD1 PHE A 28 -2.667 1.494 -10.911 1.00 0.00 C ATOM 446 CD2 PHE A 28 -1.273 2.140 -12.802 1.00 0.00 C ATOM 447 CE1 PHE A 28 -2.412 2.736 -10.302 1.00 0.00 C ATOM 448 CE2 PHE A 28 -1.021 3.384 -12.195 1.00 0.00 C ATOM 449 CZ PHE A 28 -1.588 3.680 -10.941 1.00 0.00 C ATOM 0 H PHE A 28 -2.840 -1.692 -14.685 1.00 0.00 H new ATOM 0 HA PHE A 28 -4.561 -0.185 -12.868 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -2.377 -0.918 -12.099 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -1.594 -0.338 -13.555 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -3.302 0.771 -10.420 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -0.836 1.911 -13.762 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -2.850 2.965 -9.342 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -0.394 4.110 -12.690 1.00 0.00 H new ATOM 0 HZ PHE A 28 -1.390 4.631 -10.470 1.00 0.00 H new ATOM 459 N GLU A 29 -3.399 1.232 -15.587 1.00 0.00 N ATOM 460 CA GLU A 29 -3.564 2.353 -16.521 1.00 0.00 C ATOM 461 C GLU A 29 -4.776 2.149 -17.452 1.00 0.00 C ATOM 462 O GLU A 29 -5.251 1.023 -17.624 1.00 0.00 O ATOM 463 CB GLU A 29 -2.253 2.597 -17.294 1.00 0.00 C ATOM 464 CG GLU A 29 -1.791 1.456 -18.220 1.00 0.00 C ATOM 465 CD GLU A 29 -0.969 0.379 -17.479 1.00 0.00 C ATOM 466 OE1 GLU A 29 -1.569 -0.529 -16.851 1.00 0.00 O ATOM 467 OE2 GLU A 29 0.286 0.428 -17.525 1.00 0.00 O ATOM 0 H GLU A 29 -2.775 0.510 -15.947 1.00 0.00 H new ATOM 0 HA GLU A 29 -3.780 3.254 -15.947 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -2.371 3.499 -17.894 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -1.461 2.795 -16.572 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -2.664 0.990 -18.677 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -1.191 1.872 -19.029 1.00 0.00 H new ATOM 474 N ARG A 30 -5.293 3.221 -18.067 1.00 0.00 N ATOM 475 CA ARG A 30 -6.554 3.177 -18.834 1.00 0.00 C ATOM 476 C ARG A 30 -6.454 2.260 -20.074 1.00 0.00 C ATOM 477 O ARG A 30 -5.551 2.471 -20.889 1.00 0.00 O ATOM 478 CB ARG A 30 -6.980 4.603 -19.241 1.00 0.00 C ATOM 479 CG ARG A 30 -8.509 4.741 -19.339 1.00 0.00 C ATOM 480 CD ARG A 30 -8.979 5.628 -20.497 1.00 0.00 C ATOM 481 NE ARG A 30 -9.197 4.833 -21.723 1.00 0.00 N ATOM 482 CZ ARG A 30 -10.072 5.091 -22.676 1.00 0.00 C ATOM 483 NH1 ARG A 30 -10.752 6.200 -22.740 1.00 0.00 N ATOM 484 NH2 ARG A 30 -10.297 4.201 -23.592 1.00 0.00 N ATOM 0 H ARG A 30 -4.854 4.142 -18.050 1.00 0.00 H new ATOM 0 HA ARG A 30 -7.317 2.749 -18.185 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.597 5.318 -18.512 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -6.531 4.856 -20.201 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -8.947 3.749 -19.453 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -8.888 5.151 -18.403 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -9.904 6.134 -20.219 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -8.237 6.403 -20.690 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.615 4.004 -21.844 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -10.620 6.921 -22.030 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -11.416 6.348 -23.500 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -9.799 3.311 -23.571 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -10.972 4.391 -24.333 1.00 0.00 H new ATOM 498 N PRO A 31 -7.360 1.280 -20.270 1.00 0.00 N ATOM 499 CA PRO A 31 -7.379 0.442 -21.473 1.00 0.00 C ATOM 500 C PRO A 31 -7.846 1.213 -22.713 1.00 0.00 C ATOM 501 O PRO A 31 -8.623 2.164 -22.613 1.00 0.00 O ATOM 502 CB PRO A 31 -8.305 -0.734 -21.143 1.00 0.00 C ATOM 503 CG PRO A 31 -9.266 -0.138 -20.118 1.00 0.00 C ATOM 504 CD PRO A 31 -8.376 0.820 -19.333 1.00 0.00 C ATOM 0 HA PRO A 31 -6.376 0.098 -21.727 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -8.831 -1.094 -22.027 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -7.753 -1.580 -20.734 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -10.096 0.382 -20.597 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -9.699 -0.905 -19.476 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -8.954 1.657 -18.941 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -7.921 0.319 -18.479 1.00 0.00 H new