USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 234 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 13 ASN : amide:sc= 0.516 K(o=1.4,f=-7.5!) USER MOD Set 1.2: A 15 THR OG1 : rot 84:sc= 0.85 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 MET CE :methyl -132:sc= 0 (180deg=-0.00711) 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 20 ASN : amide:sc= 0.865 K(o=0.86,f=-7.1!) USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=-0.34) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0.196 X(o=0.2,f=0) USER MOD ----------------------------------------------------------------- ATOM 25 N LEU A 2 -8.553 -4.715 2.388 1.00 0.00 N ATOM 26 CA LEU A 2 -8.095 -4.229 1.076 1.00 0.00 C ATOM 27 C LEU A 2 -8.983 -4.757 -0.080 1.00 0.00 C ATOM 28 O LEU A 2 -9.747 -5.707 0.131 1.00 0.00 O ATOM 29 CB LEU A 2 -6.624 -4.662 0.906 1.00 0.00 C ATOM 30 CG LEU A 2 -5.630 -3.776 1.674 1.00 0.00 C ATOM 31 CD1 LEU A 2 -4.278 -4.469 1.806 1.00 0.00 C ATOM 32 CD2 LEU A 2 -5.390 -2.458 0.943 1.00 0.00 C ATOM 0 HA LEU A 2 -8.174 -3.143 1.036 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -6.516 -5.693 1.244 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -6.369 -4.646 -0.154 1.00 0.00 H new ATOM 0 HG LEU A 2 -6.067 -3.592 2.655 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -3.590 -3.824 2.353 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -4.402 -5.408 2.346 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -3.874 -4.671 0.814 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -4.683 -1.852 1.509 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -4.983 -2.660 -0.048 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -6.333 -1.920 0.845 1.00 0.00 H new ATOM 44 N PRO A 3 -8.900 -4.178 -1.300 1.00 0.00 N ATOM 45 CA PRO A 3 -9.626 -4.669 -2.479 1.00 0.00 C ATOM 46 C PRO A 3 -9.111 -6.045 -2.966 1.00 0.00 C ATOM 47 O PRO A 3 -8.062 -6.508 -2.501 1.00 0.00 O ATOM 48 CB PRO A 3 -9.476 -3.585 -3.559 1.00 0.00 C ATOM 49 CG PRO A 3 -8.856 -2.387 -2.845 1.00 0.00 C ATOM 50 CD PRO A 3 -8.125 -3.001 -1.662 1.00 0.00 C ATOM 0 HA PRO A 3 -10.675 -4.839 -2.236 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -8.840 -3.928 -4.375 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.442 -3.327 -3.994 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -8.173 -1.843 -3.498 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -9.618 -1.678 -2.519 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.103 -3.270 -1.928 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.064 -2.299 -0.830 1.00 0.00 H new ATOM 58 N PRO A 4 -9.797 -6.708 -3.921 1.00 0.00 N ATOM 59 CA PRO A 4 -9.459 -8.061 -4.374 1.00 0.00 C ATOM 60 C PRO A 4 -7.993 -8.239 -4.808 1.00 0.00 C ATOM 61 O PRO A 4 -7.497 -7.556 -5.708 1.00 0.00 O ATOM 62 CB PRO A 4 -10.441 -8.374 -5.509 1.00 0.00 C ATOM 63 CG PRO A 4 -11.668 -7.547 -5.131 1.00 0.00 C ATOM 64 CD PRO A 4 -11.048 -6.283 -4.538 1.00 0.00 C ATOM 0 HA PRO A 4 -9.554 -8.762 -3.545 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -10.042 -8.084 -6.481 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -10.671 -9.438 -5.563 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -12.290 -7.325 -5.998 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -12.300 -8.065 -4.410 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -10.869 -5.535 -5.311 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -11.712 -5.829 -3.803 1.00 0.00 H new ATOM 72 N GLY A 5 -7.301 -9.179 -4.157 1.00 0.00 N ATOM 73 CA GLY A 5 -5.901 -9.538 -4.415 1.00 0.00 C ATOM 74 C GLY A 5 -4.837 -8.659 -3.743 1.00 0.00 C ATOM 75 O GLY A 5 -3.678 -9.072 -3.686 1.00 0.00 O ATOM 0 H GLY A 5 -7.715 -9.732 -3.407 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.747 -10.568 -4.092 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.735 -9.513 -5.492 1.00 0.00 H new ATOM 79 N TRP A 6 -5.189 -7.482 -3.219 1.00 0.00 N ATOM 80 CA TRP A 6 -4.249 -6.568 -2.557 1.00 0.00 C ATOM 81 C TRP A 6 -3.854 -6.990 -1.129 1.00 0.00 C ATOM 82 O TRP A 6 -4.691 -7.458 -0.353 1.00 0.00 O ATOM 83 CB TRP A 6 -4.799 -5.139 -2.562 1.00 0.00 C ATOM 84 CG TRP A 6 -4.888 -4.454 -3.890 1.00 0.00 C ATOM 85 CD1 TRP A 6 -5.957 -4.500 -4.714 1.00 0.00 C ATOM 86 CD2 TRP A 6 -3.828 -3.816 -4.669 1.00 0.00 C ATOM 87 NE1 TRP A 6 -5.686 -3.810 -5.877 1.00 0.00 N ATOM 88 CE2 TRP A 6 -4.372 -3.406 -5.924 1.00 0.00 C ATOM 89 CE3 TRP A 6 -2.466 -3.524 -4.435 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -3.604 -2.763 -6.903 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -1.689 -2.859 -5.404 1.00 0.00 C ATOM 92 CH2 TRP A 6 -2.252 -2.482 -6.637 1.00 0.00 C ATOM 0 H TRP A 6 -6.146 -7.131 -3.242 1.00 0.00 H new ATOM 0 HA TRP A 6 -3.330 -6.614 -3.142 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.796 -5.157 -2.122 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.173 -4.532 -1.908 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -6.887 -5.003 -4.495 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -6.372 -3.623 -6.608 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -2.013 -3.815 -3.499 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -4.044 -2.487 -7.850 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.652 -2.637 -5.199 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -1.648 -1.978 -7.377 1.00 0.00 H new ATOM 103 N GLU A 7 -2.592 -6.764 -0.759 1.00 0.00 N ATOM 104 CA GLU A 7 -2.041 -6.962 0.591 1.00 0.00 C ATOM 105 C GLU A 7 -0.901 -5.967 0.899 1.00 0.00 C ATOM 106 O GLU A 7 -0.168 -5.550 -0.005 1.00 0.00 O ATOM 107 CB GLU A 7 -1.614 -8.437 0.756 1.00 0.00 C ATOM 108 CG GLU A 7 -0.844 -8.845 2.029 1.00 0.00 C ATOM 109 CD GLU A 7 -1.527 -8.541 3.383 1.00 0.00 C ATOM 110 OE1 GLU A 7 -1.203 -9.226 4.382 1.00 0.00 O ATOM 111 OE2 GLU A 7 -2.366 -7.613 3.488 1.00 0.00 O ATOM 0 H GLU A 7 -1.892 -6.423 -1.418 1.00 0.00 H new ATOM 0 HA GLU A 7 -2.814 -6.749 1.329 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.514 -9.050 0.703 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.997 -8.701 -0.103 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.649 -9.916 1.980 1.00 0.00 H new ATOM 0 HG3 GLU A 7 0.124 -8.344 2.016 1.00 0.00 H new ATOM 118 N LYS A 8 -0.741 -5.579 2.173 1.00 0.00 N ATOM 119 CA LYS A 8 0.365 -4.722 2.641 1.00 0.00 C ATOM 120 C LYS A 8 1.724 -5.422 2.624 1.00 0.00 C ATOM 121 O LYS A 8 1.853 -6.578 3.039 1.00 0.00 O ATOM 122 CB LYS A 8 0.092 -4.146 4.042 1.00 0.00 C ATOM 123 CG LYS A 8 -0.768 -2.880 3.954 1.00 0.00 C ATOM 124 CD LYS A 8 -1.092 -2.269 5.325 1.00 0.00 C ATOM 125 CE LYS A 8 0.154 -1.678 6.000 1.00 0.00 C ATOM 126 NZ LYS A 8 -0.180 -1.054 7.306 1.00 0.00 N ATOM 0 H LYS A 8 -1.382 -5.853 2.918 1.00 0.00 H new ATOM 0 HA LYS A 8 0.412 -3.903 1.924 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.414 -4.892 4.654 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.036 -3.916 4.535 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.249 -2.138 3.347 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.700 -3.117 3.440 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.844 -1.489 5.206 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.525 -3.034 5.970 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.895 -2.463 6.149 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.606 -0.933 5.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.683 -0.665 7.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.869 -0.289 7.159 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.588 -1.771 7.939 1.00 0.00 H new ATOM 140 N ARG A 9 2.746 -4.682 2.199 1.00 0.00 N ATOM 141 CA ARG A 9 4.164 -5.078 2.120 1.00 0.00 C ATOM 142 C ARG A 9 5.059 -3.995 2.738 1.00 0.00 C ATOM 143 O ARG A 9 4.598 -2.887 3.024 1.00 0.00 O ATOM 144 CB ARG A 9 4.565 -5.295 0.648 1.00 0.00 C ATOM 145 CG ARG A 9 3.666 -6.163 -0.248 1.00 0.00 C ATOM 146 CD ARG A 9 3.346 -7.587 0.230 1.00 0.00 C ATOM 147 NE ARG A 9 4.535 -8.317 0.715 1.00 0.00 N ATOM 148 CZ ARG A 9 4.725 -8.828 1.920 1.00 0.00 C ATOM 149 NH1 ARG A 9 3.901 -8.637 2.913 1.00 0.00 N ATOM 150 NH2 ARG A 9 5.780 -9.551 2.159 1.00 0.00 N ATOM 0 H ARG A 9 2.603 -3.725 1.878 1.00 0.00 H new ATOM 0 HA ARG A 9 4.296 -6.006 2.676 1.00 0.00 H new ATOM 0 HB2 ARG A 9 4.646 -4.314 0.181 1.00 0.00 H new ATOM 0 HB3 ARG A 9 5.562 -5.736 0.640 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.722 -5.636 -0.388 1.00 0.00 H new ATOM 0 HG3 ARG A 9 4.139 -6.236 -1.228 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.606 -7.538 1.029 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.893 -8.146 -0.589 1.00 0.00 H new ATOM 0 HE ARG A 9 5.295 -8.441 0.046 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.063 -8.071 2.779 1.00 0.00 H new ATOM 0 HH12 ARG A 9 4.094 -9.054 3.824 1.00 0.00 H new ATOM 0 HH21 ARG A 9 6.459 -9.723 1.418 1.00 0.00 H new ATOM 0 HH22 ARG A 9 5.928 -9.946 3.088 1.00 0.00 H new ATOM 164 N MET A 10 6.351 -4.287 2.892 1.00 0.00 N ATOM 165 CA MET A 10 7.340 -3.333 3.408 1.00 0.00 C ATOM 166 C MET A 10 8.761 -3.662 2.922 1.00 0.00 C ATOM 167 O MET A 10 9.196 -4.816 2.948 1.00 0.00 O ATOM 168 CB MET A 10 7.284 -3.300 4.948 1.00 0.00 C ATOM 169 CG MET A 10 8.090 -2.136 5.539 1.00 0.00 C ATOM 170 SD MET A 10 8.173 -2.095 7.351 1.00 0.00 S ATOM 171 CE MET A 10 9.374 -3.425 7.642 1.00 0.00 C ATOM 0 H MET A 10 6.746 -5.199 2.661 1.00 0.00 H new ATOM 0 HA MET A 10 7.089 -2.346 3.020 1.00 0.00 H new ATOM 0 HB2 MET A 10 6.246 -3.219 5.269 1.00 0.00 H new ATOM 0 HB3 MET A 10 7.667 -4.241 5.343 1.00 0.00 H new ATOM 0 HG2 MET A 10 9.106 -2.182 5.146 1.00 0.00 H new ATOM 0 HG3 MET A 10 7.655 -1.200 5.190 1.00 0.00 H new ATOM 0 HE1 MET A 10 8.996 -4.094 8.416 1.00 0.00 H new ATOM 0 HE2 MET A 10 9.526 -3.986 6.720 1.00 0.00 H new ATOM 0 HE3 MET A 10 10.322 -2.995 7.965 1.00 0.00 H new ATOM 181 N PHE A 11 9.481 -2.630 2.480 1.00 0.00 N ATOM 182 CA PHE A 11 10.891 -2.673 2.085 1.00 0.00 C ATOM 183 C PHE A 11 11.889 -2.836 3.245 1.00 0.00 C ATOM 184 O PHE A 11 11.579 -2.504 4.393 1.00 0.00 O ATOM 185 CB PHE A 11 11.219 -1.440 1.228 1.00 0.00 C ATOM 186 CG PHE A 11 10.556 -1.413 -0.136 1.00 0.00 C ATOM 187 CD1 PHE A 11 11.002 -2.262 -1.167 1.00 0.00 C ATOM 188 CD2 PHE A 11 9.494 -0.522 -0.381 1.00 0.00 C ATOM 189 CE1 PHE A 11 10.391 -2.213 -2.435 1.00 0.00 C ATOM 190 CE2 PHE A 11 8.895 -0.463 -1.649 1.00 0.00 C ATOM 191 CZ PHE A 11 9.341 -1.309 -2.678 1.00 0.00 C ATOM 0 H PHE A 11 9.079 -1.698 2.383 1.00 0.00 H new ATOM 0 HA PHE A 11 11.017 -3.584 1.500 1.00 0.00 H new ATOM 0 HB2 PHE A 11 10.924 -0.546 1.777 1.00 0.00 H new ATOM 0 HB3 PHE A 11 12.299 -1.388 1.091 1.00 0.00 H new ATOM 0 HD1 PHE A 11 11.813 -2.951 -0.985 1.00 0.00 H new ATOM 0 HD2 PHE A 11 9.138 0.120 0.411 1.00 0.00 H new ATOM 0 HE1 PHE A 11 10.729 -2.871 -3.222 1.00 0.00 H new ATOM 0 HE2 PHE A 11 8.090 0.233 -1.834 1.00 0.00 H new ATOM 0 HZ PHE A 11 8.879 -1.265 -3.653 1.00 0.00 H new ATOM 201 N ALA A 12 13.118 -3.274 2.952 1.00 0.00 N ATOM 202 CA ALA A 12 14.189 -3.437 3.947 1.00 0.00 C ATOM 203 C ALA A 12 14.606 -2.119 4.645 1.00 0.00 C ATOM 204 O ALA A 12 15.132 -2.147 5.760 1.00 0.00 O ATOM 205 CB ALA A 12 15.384 -4.093 3.244 1.00 0.00 C ATOM 0 H ALA A 12 13.403 -3.529 2.006 1.00 0.00 H new ATOM 0 HA ALA A 12 13.812 -4.066 4.753 1.00 0.00 H new ATOM 0 HB1 ALA A 12 16.197 -4.228 3.958 1.00 0.00 H new ATOM 0 HB2 ALA A 12 15.085 -5.063 2.847 1.00 0.00 H new ATOM 0 HB3 ALA A 12 15.720 -3.455 2.427 1.00 0.00 H new ATOM 211 N ASN A 13 14.348 -0.964 4.015 1.00 0.00 N ATOM 212 CA ASN A 13 14.564 0.375 4.584 1.00 0.00 C ATOM 213 C ASN A 13 13.435 0.854 5.536 1.00 0.00 C ATOM 214 O ASN A 13 13.535 1.949 6.097 1.00 0.00 O ATOM 215 CB ASN A 13 14.815 1.373 3.429 1.00 0.00 C ATOM 216 CG ASN A 13 13.631 1.569 2.491 1.00 0.00 C ATOM 217 OD1 ASN A 13 12.501 1.221 2.822 1.00 0.00 O ATOM 218 ND2 ASN A 13 13.867 2.167 1.334 1.00 0.00 N ATOM 0 H ASN A 13 13.972 -0.934 3.067 1.00 0.00 H new ATOM 0 HA ASN A 13 15.443 0.322 5.226 1.00 0.00 H new ATOM 0 HB2 ASN A 13 15.089 2.339 3.854 1.00 0.00 H new ATOM 0 HB3 ASN A 13 15.669 1.027 2.847 1.00 0.00 H new ATOM 0 HD21 ASN A 13 13.099 2.351 0.689 1.00 0.00 H new ATOM 0 HD22 ASN A 13 14.817 2.444 1.088 1.00 0.00 H new ATOM 224 N GLY A 14 12.361 0.072 5.712 1.00 0.00 N ATOM 225 CA GLY A 14 11.203 0.413 6.551 1.00 0.00 C ATOM 226 C GLY A 14 10.074 1.185 5.847 1.00 0.00 C ATOM 227 O GLY A 14 9.244 1.796 6.523 1.00 0.00 O ATOM 0 H GLY A 14 12.271 -0.839 5.263 1.00 0.00 H new ATOM 0 HA2 GLY A 14 10.789 -0.509 6.958 1.00 0.00 H new ATOM 0 HA3 GLY A 14 11.552 1.006 7.396 1.00 0.00 H new ATOM 231 N THR A 15 10.011 1.165 4.509 1.00 0.00 N ATOM 232 CA THR A 15 8.977 1.850 3.710 1.00 0.00 C ATOM 233 C THR A 15 7.834 0.891 3.379 1.00 0.00 C ATOM 234 O THR A 15 8.071 -0.178 2.820 1.00 0.00 O ATOM 235 CB THR A 15 9.580 2.372 2.396 1.00 0.00 C ATOM 236 OG1 THR A 15 10.635 3.266 2.659 1.00 0.00 O ATOM 237 CG2 THR A 15 8.574 3.074 1.491 1.00 0.00 C ATOM 0 H THR A 15 10.690 0.663 3.937 1.00 0.00 H new ATOM 0 HA THR A 15 8.594 2.684 4.298 1.00 0.00 H new ATOM 0 HB THR A 15 9.935 1.485 1.871 1.00 0.00 H new ATOM 0 HG1 THR A 15 11.460 2.761 2.815 1.00 0.00 H new ATOM 0 HG21 THR A 15 9.075 3.414 0.585 1.00 0.00 H new ATOM 0 HG22 THR A 15 7.776 2.380 1.226 1.00 0.00 H new ATOM 0 HG23 THR A 15 8.150 3.931 2.014 1.00 0.00 H new ATOM 245 N VAL A 16 6.590 1.274 3.679 1.00 0.00 N ATOM 246 CA VAL A 16 5.390 0.432 3.496 1.00 0.00 C ATOM 247 C VAL A 16 4.752 0.752 2.139 1.00 0.00 C ATOM 248 O VAL A 16 4.726 1.907 1.704 1.00 0.00 O ATOM 249 CB VAL A 16 4.386 0.685 4.643 1.00 0.00 C ATOM 250 CG1 VAL A 16 2.986 0.099 4.410 1.00 0.00 C ATOM 251 CG2 VAL A 16 4.911 0.081 5.952 1.00 0.00 C ATOM 0 H VAL A 16 6.378 2.195 4.064 1.00 0.00 H new ATOM 0 HA VAL A 16 5.673 -0.620 3.517 1.00 0.00 H new ATOM 0 HB VAL A 16 4.293 1.770 4.690 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.350 0.325 5.266 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.553 0.537 3.510 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.060 -0.982 4.288 1.00 0.00 H new ATOM 0 HG21 VAL A 16 4.194 0.267 6.752 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.047 -0.993 5.828 1.00 0.00 H new ATOM 0 HG23 VAL A 16 5.866 0.540 6.207 1.00 0.00 H new ATOM 261 N TYR A 17 4.221 -0.279 1.478 1.00 0.00 N ATOM 262 CA TYR A 17 3.510 -0.176 0.198 1.00 0.00 C ATOM 263 C TYR A 17 2.445 -1.288 0.102 1.00 0.00 C ATOM 264 O TYR A 17 2.282 -2.109 1.010 1.00 0.00 O ATOM 265 CB TYR A 17 4.536 -0.259 -0.953 1.00 0.00 C ATOM 266 CG TYR A 17 5.244 -1.592 -1.153 1.00 0.00 C ATOM 267 CD1 TYR A 17 6.334 -1.945 -0.331 1.00 0.00 C ATOM 268 CD2 TYR A 17 4.861 -2.445 -2.211 1.00 0.00 C ATOM 269 CE1 TYR A 17 7.053 -3.132 -0.576 1.00 0.00 C ATOM 270 CE2 TYR A 17 5.568 -3.639 -2.449 1.00 0.00 C ATOM 271 CZ TYR A 17 6.675 -3.978 -1.641 1.00 0.00 C ATOM 272 OH TYR A 17 7.363 -5.126 -1.884 1.00 0.00 O ATOM 0 H TYR A 17 4.274 -1.236 1.827 1.00 0.00 H new ATOM 0 HA TYR A 17 2.991 0.780 0.125 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.025 -0.004 -1.881 1.00 0.00 H new ATOM 0 HB3 TYR A 17 5.295 0.506 -0.786 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.619 -1.303 0.490 1.00 0.00 H new ATOM 0 HD2 TYR A 17 4.023 -2.181 -2.839 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.893 -3.394 0.051 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.263 -4.296 -3.250 1.00 0.00 H new ATOM 0 HH TYR A 17 6.968 -5.588 -2.653 1.00 0.00 H new ATOM 282 N TYR A 18 1.715 -1.317 -1.012 1.00 0.00 N ATOM 283 CA TYR A 18 0.633 -2.257 -1.307 1.00 0.00 C ATOM 284 C TYR A 18 0.952 -3.065 -2.574 1.00 0.00 C ATOM 285 O TYR A 18 1.475 -2.517 -3.549 1.00 0.00 O ATOM 286 CB TYR A 18 -0.692 -1.486 -1.440 1.00 0.00 C ATOM 287 CG TYR A 18 -1.096 -0.709 -0.195 1.00 0.00 C ATOM 288 CD1 TYR A 18 -0.692 0.633 -0.031 1.00 0.00 C ATOM 289 CD2 TYR A 18 -1.874 -1.327 0.804 1.00 0.00 C ATOM 290 CE1 TYR A 18 -1.024 1.341 1.140 1.00 0.00 C ATOM 291 CE2 TYR A 18 -2.236 -0.611 1.962 1.00 0.00 C ATOM 292 CZ TYR A 18 -1.800 0.718 2.141 1.00 0.00 C ATOM 293 OH TYR A 18 -2.138 1.392 3.273 1.00 0.00 O ATOM 0 H TYR A 18 1.869 -0.653 -1.771 1.00 0.00 H new ATOM 0 HA TYR A 18 0.534 -2.970 -0.488 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -0.612 -0.792 -2.276 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.485 -2.192 -1.686 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -0.124 1.121 -0.809 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -2.193 -2.351 0.682 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -0.686 2.358 1.272 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.850 -1.082 2.716 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.675 0.811 3.852 1.00 0.00 H new ATOM 303 N PHE A 19 0.629 -4.360 -2.577 1.00 0.00 N ATOM 304 CA PHE A 19 0.895 -5.282 -3.688 1.00 0.00 C ATOM 305 C PHE A 19 -0.282 -6.212 -3.994 1.00 0.00 C ATOM 306 O PHE A 19 -0.870 -6.778 -3.071 1.00 0.00 O ATOM 307 CB PHE A 19 2.175 -6.076 -3.407 1.00 0.00 C ATOM 308 CG PHE A 19 2.493 -7.101 -4.472 1.00 0.00 C ATOM 309 CD1 PHE A 19 2.979 -6.640 -5.705 1.00 0.00 C ATOM 310 CD2 PHE A 19 2.278 -8.480 -4.273 1.00 0.00 C ATOM 311 CE1 PHE A 19 3.245 -7.539 -6.744 1.00 0.00 C ATOM 312 CE2 PHE A 19 2.572 -9.387 -5.309 1.00 0.00 C ATOM 313 CZ PHE A 19 3.053 -8.918 -6.546 1.00 0.00 C ATOM 0 H PHE A 19 0.164 -4.810 -1.788 1.00 0.00 H new ATOM 0 HA PHE A 19 1.034 -4.679 -4.585 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.012 -5.383 -3.319 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.077 -6.580 -2.446 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.149 -5.584 -5.853 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.890 -8.839 -3.331 1.00 0.00 H new ATOM 0 HE1 PHE A 19 3.598 -7.174 -7.697 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.428 -10.446 -5.154 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.274 -9.615 -7.341 1.00 0.00 H new ATOM 323 N ASN A 20 -0.623 -6.388 -5.271 1.00 0.00 N ATOM 324 CA ASN A 20 -1.679 -7.295 -5.710 1.00 0.00 C ATOM 325 C ASN A 20 -1.089 -8.647 -6.146 1.00 0.00 C ATOM 326 O ASN A 20 -0.379 -8.731 -7.150 1.00 0.00 O ATOM 327 CB ASN A 20 -2.485 -6.621 -6.827 1.00 0.00 C ATOM 328 CG ASN A 20 -3.794 -7.354 -7.051 1.00 0.00 C ATOM 329 OD1 ASN A 20 -3.827 -8.556 -7.268 1.00 0.00 O ATOM 330 ND2 ASN A 20 -4.907 -6.665 -7.003 1.00 0.00 N ATOM 0 H ASN A 20 -0.166 -5.897 -6.039 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.356 -7.507 -4.882 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.683 -5.582 -6.565 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.904 -6.612 -7.749 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -5.802 -7.132 -7.147 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.878 -5.662 -6.822 1.00 0.00 H new ATOM 337 N HIS A 21 -1.410 -9.723 -5.421 1.00 0.00 N ATOM 338 CA HIS A 21 -0.877 -11.066 -5.698 1.00 0.00 C ATOM 339 C HIS A 21 -1.489 -11.718 -6.955 1.00 0.00 C ATOM 340 O HIS A 21 -0.864 -12.589 -7.565 1.00 0.00 O ATOM 341 CB HIS A 21 -1.039 -11.944 -4.443 1.00 0.00 C ATOM 342 CG HIS A 21 -2.338 -12.717 -4.346 1.00 0.00 C ATOM 343 ND1 HIS A 21 -2.584 -13.960 -4.940 1.00 0.00 N ATOM 344 CD2 HIS A 21 -3.419 -12.379 -3.586 1.00 0.00 C ATOM 345 CE1 HIS A 21 -3.814 -14.328 -4.541 1.00 0.00 C ATOM 346 NE2 HIS A 21 -4.339 -13.395 -3.729 1.00 0.00 N ATOM 0 H HIS A 21 -2.047 -9.690 -4.625 1.00 0.00 H new ATOM 0 HA HIS A 21 0.184 -10.968 -5.929 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -0.212 -12.653 -4.409 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -0.950 -11.308 -3.563 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -3.532 -11.487 -2.988 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -4.309 -15.243 -4.832 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -5.260 -13.432 -3.293 1.00 0.00 H new ATOM 354 N ILE A 22 -2.688 -11.285 -7.364 1.00 0.00 N ATOM 355 CA ILE A 22 -3.443 -11.815 -8.509 1.00 0.00 C ATOM 356 C ILE A 22 -2.964 -11.186 -9.828 1.00 0.00 C ATOM 357 O ILE A 22 -2.828 -11.876 -10.842 1.00 0.00 O ATOM 358 CB ILE A 22 -4.958 -11.554 -8.290 1.00 0.00 C ATOM 359 CG1 ILE A 22 -5.418 -12.117 -6.921 1.00 0.00 C ATOM 360 CG2 ILE A 22 -5.780 -12.161 -9.440 1.00 0.00 C ATOM 361 CD1 ILE A 22 -6.916 -11.978 -6.621 1.00 0.00 C ATOM 0 H ILE A 22 -3.179 -10.527 -6.889 1.00 0.00 H new ATOM 0 HA ILE A 22 -3.270 -12.889 -8.580 1.00 0.00 H new ATOM 0 HB ILE A 22 -5.126 -10.477 -8.284 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -5.152 -13.173 -6.874 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.859 -11.612 -6.133 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.840 -11.969 -9.271 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.475 -11.708 -10.384 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -5.608 -13.237 -9.482 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -7.132 -12.403 -5.641 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -7.192 -10.924 -6.629 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -7.490 -12.509 -7.380 1.00 0.00 H new ATOM 373 N THR A 23 -2.682 -9.880 -9.806 1.00 0.00 N ATOM 374 CA THR A 23 -2.374 -9.046 -10.986 1.00 0.00 C ATOM 375 C THR A 23 -0.922 -8.574 -11.116 1.00 0.00 C ATOM 376 O THR A 23 -0.544 -8.018 -12.150 1.00 0.00 O ATOM 377 CB THR A 23 -3.349 -7.862 -11.097 1.00 0.00 C ATOM 378 OG1 THR A 23 -2.969 -6.855 -10.189 1.00 0.00 O ATOM 379 CG2 THR A 23 -4.807 -8.195 -10.783 1.00 0.00 C ATOM 0 H THR A 23 -2.659 -9.348 -8.936 1.00 0.00 H new ATOM 0 HA THR A 23 -2.512 -9.722 -11.830 1.00 0.00 H new ATOM 0 HB THR A 23 -3.292 -7.553 -12.141 1.00 0.00 H new ATOM 0 HG1 THR A 23 -3.589 -6.099 -10.260 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.416 -7.297 -10.888 1.00 0.00 H new ATOM 0 HG22 THR A 23 -5.163 -8.958 -11.475 1.00 0.00 H new ATOM 0 HG23 THR A 23 -4.883 -8.567 -9.761 1.00 0.00 H new ATOM 387 N ASN A 24 -0.105 -8.795 -10.081 1.00 0.00 N ATOM 388 CA ASN A 24 1.265 -8.289 -9.923 1.00 0.00 C ATOM 389 C ASN A 24 1.397 -6.746 -9.915 1.00 0.00 C ATOM 390 O ASN A 24 2.511 -6.220 -10.018 1.00 0.00 O ATOM 391 CB ASN A 24 2.232 -9.005 -10.890 1.00 0.00 C ATOM 392 CG ASN A 24 2.243 -10.513 -10.700 1.00 0.00 C ATOM 393 OD1 ASN A 24 2.560 -11.031 -9.637 1.00 0.00 O ATOM 394 ND2 ASN A 24 1.945 -11.273 -11.731 1.00 0.00 N ATOM 0 H ASN A 24 -0.397 -9.363 -9.286 1.00 0.00 H new ATOM 0 HA ASN A 24 1.572 -8.550 -8.910 1.00 0.00 H new ATOM 0 HB2 ASN A 24 1.949 -8.775 -11.917 1.00 0.00 H new ATOM 0 HB3 ASN A 24 3.240 -8.617 -10.743 1.00 0.00 H new ATOM 0 HD21 ASN A 24 1.979 -12.289 -11.643 1.00 0.00 H new ATOM 0 HD22 ASN A 24 1.680 -10.847 -12.619 1.00 0.00 H new ATOM 401 N ALA A 25 0.290 -6.004 -9.779 1.00 0.00 N ATOM 402 CA ALA A 25 0.310 -4.551 -9.591 1.00 0.00 C ATOM 403 C ALA A 25 0.904 -4.148 -8.222 1.00 0.00 C ATOM 404 O ALA A 25 0.815 -4.897 -7.247 1.00 0.00 O ATOM 405 CB ALA A 25 -1.114 -4.011 -9.772 1.00 0.00 C ATOM 0 H ALA A 25 -0.650 -6.400 -9.797 1.00 0.00 H new ATOM 0 HA ALA A 25 0.964 -4.107 -10.341 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -1.113 -2.930 -9.635 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -1.469 -4.249 -10.775 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.774 -4.470 -9.035 1.00 0.00 H new ATOM 411 N SER A 26 1.474 -2.942 -8.130 1.00 0.00 N ATOM 412 CA SER A 26 1.988 -2.352 -6.881 1.00 0.00 C ATOM 413 C SER A 26 1.669 -0.855 -6.773 1.00 0.00 C ATOM 414 O SER A 26 1.582 -0.156 -7.788 1.00 0.00 O ATOM 415 CB SER A 26 3.496 -2.589 -6.708 1.00 0.00 C ATOM 416 OG SER A 26 4.246 -2.070 -7.795 1.00 0.00 O ATOM 0 H SER A 26 1.595 -2.332 -8.938 1.00 0.00 H new ATOM 0 HA SER A 26 1.470 -2.865 -6.071 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.832 -2.123 -5.781 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.686 -3.658 -6.615 1.00 0.00 H new ATOM 0 HG SER A 26 5.199 -2.240 -7.645 1.00 0.00 H new ATOM 422 N GLN A 27 1.503 -0.356 -5.544 1.00 0.00 N ATOM 423 CA GLN A 27 1.244 1.057 -5.239 1.00 0.00 C ATOM 424 C GLN A 27 1.859 1.512 -3.910 1.00 0.00 C ATOM 425 O GLN A 27 1.778 0.809 -2.903 1.00 0.00 O ATOM 426 CB GLN A 27 -0.268 1.342 -5.157 1.00 0.00 C ATOM 427 CG GLN A 27 -0.992 1.385 -6.507 1.00 0.00 C ATOM 428 CD GLN A 27 -2.470 1.789 -6.426 1.00 0.00 C ATOM 429 OE1 GLN A 27 -3.202 1.704 -7.405 1.00 0.00 O ATOM 430 NE2 GLN A 27 -2.971 2.314 -5.324 1.00 0.00 N ATOM 0 H GLN A 27 1.546 -0.940 -4.709 1.00 0.00 H new ATOM 0 HA GLN A 27 1.708 1.609 -6.057 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.734 0.577 -4.536 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.416 2.296 -4.652 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.473 2.086 -7.161 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.922 0.402 -6.973 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -2.390 2.400 -4.490 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -3.939 2.634 -5.306 1.00 0.00 H new ATOM 439 N PHE A 28 2.413 2.727 -3.889 1.00 0.00 N ATOM 440 CA PHE A 28 2.836 3.397 -2.652 1.00 0.00 C ATOM 441 C PHE A 28 1.685 4.000 -1.822 1.00 0.00 C ATOM 442 O PHE A 28 1.834 4.276 -0.630 1.00 0.00 O ATOM 443 CB PHE A 28 3.975 4.391 -2.923 1.00 0.00 C ATOM 444 CG PHE A 28 5.329 3.740 -3.146 1.00 0.00 C ATOM 445 CD1 PHE A 28 5.754 3.418 -4.450 1.00 0.00 C ATOM 446 CD2 PHE A 28 6.172 3.465 -2.051 1.00 0.00 C ATOM 447 CE1 PHE A 28 7.014 2.828 -4.659 1.00 0.00 C ATOM 448 CE2 PHE A 28 7.436 2.884 -2.262 1.00 0.00 C ATOM 449 CZ PHE A 28 7.857 2.564 -3.565 1.00 0.00 C ATOM 0 H PHE A 28 2.582 3.277 -4.731 1.00 0.00 H new ATOM 0 HA PHE A 28 3.230 2.613 -2.005 1.00 0.00 H new ATOM 0 HB2 PHE A 28 3.722 4.986 -3.800 1.00 0.00 H new ATOM 0 HB3 PHE A 28 4.049 5.079 -2.081 1.00 0.00 H new ATOM 0 HD1 PHE A 28 5.110 3.625 -5.292 1.00 0.00 H new ATOM 0 HD2 PHE A 28 5.847 3.701 -1.048 1.00 0.00 H new ATOM 0 HE1 PHE A 28 7.334 2.578 -5.660 1.00 0.00 H new ATOM 0 HE2 PHE A 28 8.084 2.683 -1.422 1.00 0.00 H new ATOM 0 HZ PHE A 28 8.827 2.116 -3.725 1.00 0.00 H new ATOM 459 N GLU A 29 0.526 4.188 -2.465 1.00 0.00 N ATOM 460 CA GLU A 29 -0.728 4.690 -1.888 1.00 0.00 C ATOM 461 C GLU A 29 -1.808 3.595 -1.802 1.00 0.00 C ATOM 462 O GLU A 29 -1.865 2.689 -2.640 1.00 0.00 O ATOM 463 CB GLU A 29 -1.181 5.930 -2.690 1.00 0.00 C ATOM 464 CG GLU A 29 -2.609 6.473 -2.473 1.00 0.00 C ATOM 465 CD GLU A 29 -2.951 6.937 -1.039 1.00 0.00 C ATOM 466 OE1 GLU A 29 -3.938 7.696 -0.879 1.00 0.00 O ATOM 467 OE2 GLU A 29 -2.272 6.539 -0.063 1.00 0.00 O ATOM 0 H GLU A 29 0.433 3.982 -3.460 1.00 0.00 H new ATOM 0 HA GLU A 29 -0.558 4.992 -0.854 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -0.483 6.738 -2.471 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -1.074 5.696 -3.749 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -2.763 7.313 -3.151 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -3.318 5.697 -2.760 1.00 0.00 H new ATOM 474 N ARG A 30 -2.687 3.700 -0.799 1.00 0.00 N ATOM 475 CA ARG A 30 -3.772 2.755 -0.488 1.00 0.00 C ATOM 476 C ARG A 30 -4.708 2.507 -1.696 1.00 0.00 C ATOM 477 O ARG A 30 -5.331 3.462 -2.174 1.00 0.00 O ATOM 478 CB ARG A 30 -4.499 3.297 0.763 1.00 0.00 C ATOM 479 CG ARG A 30 -5.907 2.751 1.046 1.00 0.00 C ATOM 480 CD ARG A 30 -5.941 1.252 1.358 1.00 0.00 C ATOM 481 NE ARG A 30 -7.205 0.663 0.881 1.00 0.00 N ATOM 482 CZ ARG A 30 -8.073 -0.071 1.549 1.00 0.00 C ATOM 483 NH1 ARG A 30 -7.916 -0.400 2.798 1.00 0.00 N ATOM 484 NH2 ARG A 30 -9.133 -0.526 0.950 1.00 0.00 N ATOM 0 H ARG A 30 -2.662 4.485 -0.148 1.00 0.00 H new ATOM 0 HA ARG A 30 -3.370 1.765 -0.272 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -3.875 3.091 1.633 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.569 4.381 0.671 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -6.335 3.297 1.887 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.542 2.947 0.182 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -5.096 0.754 0.881 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -5.840 1.094 2.432 1.00 0.00 H new ATOM 0 HE ARG A 30 -7.439 0.848 -0.094 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -7.090 -0.087 3.308 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -8.619 -0.970 3.267 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -9.292 -0.315 -0.035 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -9.806 -1.094 1.465 1.00 0.00 H new ATOM 498 N PRO A 31 -4.835 1.259 -2.197 1.00 0.00 N ATOM 499 CA PRO A 31 -5.664 0.930 -3.361 1.00 0.00 C ATOM 500 C PRO A 31 -7.171 0.896 -3.061 1.00 0.00 C ATOM 501 O PRO A 31 -7.596 0.670 -1.926 1.00 0.00 O ATOM 502 CB PRO A 31 -5.154 -0.430 -3.856 1.00 0.00 C ATOM 503 CG PRO A 31 -4.673 -1.089 -2.567 1.00 0.00 C ATOM 504 CD PRO A 31 -4.067 0.083 -1.806 1.00 0.00 C ATOM 0 HA PRO A 31 -5.570 1.708 -4.119 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -5.942 -1.008 -4.338 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -4.348 -0.322 -4.582 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -5.493 -1.550 -2.016 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -3.939 -1.871 -2.760 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -4.124 -0.080 -0.730 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -3.013 0.206 -2.054 1.00 0.00 H new