USER MOD reduce.3.24.130724 H: found=0, std=0, add=89, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 88 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 CYS SG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 54 N PRO A 5 -1.979 6.804 -0.633 1.00 0.00 N ATOM 55 CA PRO A 5 -0.554 6.910 -0.346 1.00 0.00 C ATOM 56 C PRO A 5 0.145 5.551 -0.385 1.00 0.00 C ATOM 57 O PRO A 5 1.206 5.416 -0.992 1.00 0.00 O ATOM 58 CB PRO A 5 -0.462 7.549 1.044 1.00 0.00 C ATOM 59 CG PRO A 5 -1.754 8.359 1.138 1.00 0.00 C ATOM 60 CD PRO A 5 -2.756 7.484 0.389 1.00 0.00 C ATOM 0 HA PRO A 5 -0.046 7.511 -1.101 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -0.400 6.797 1.830 1.00 0.00 H new ATOM 0 HB3 PRO A 5 0.419 8.183 1.139 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -2.054 8.523 2.173 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -1.650 9.341 0.677 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -3.234 6.770 1.060 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -3.549 8.085 -0.055 1.00 0.00 H new ATOM 68 N LEU A 6 -0.472 4.546 0.249 1.00 0.00 N ATOM 69 CA LEU A 6 0.060 3.196 0.351 1.00 0.00 C ATOM 70 C LEU A 6 -0.597 2.280 -0.686 1.00 0.00 C ATOM 71 O LEU A 6 -0.833 1.110 -0.395 1.00 0.00 O ATOM 72 CB LEU A 6 -0.165 2.671 1.781 1.00 0.00 C ATOM 73 CG LEU A 6 0.330 3.607 2.898 1.00 0.00 C ATOM 74 CD1 LEU A 6 0.204 2.885 4.246 1.00 0.00 C ATOM 75 CD2 LEU A 6 1.784 4.050 2.697 1.00 0.00 C ATOM 0 H LEU A 6 -1.374 4.659 0.713 1.00 0.00 H new ATOM 0 HA LEU A 6 1.130 3.208 0.145 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.231 2.491 1.923 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.338 1.709 1.883 1.00 0.00 H new ATOM 0 HG LEU A 6 -0.289 4.504 2.873 1.00 0.00 H new ATOM 0 HD11 LEU A 6 0.553 3.541 5.044 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.839 2.622 4.422 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.809 1.978 4.231 1.00 0.00 H new ATOM 0 HD21 LEU A 6 2.080 4.708 3.514 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.433 3.174 2.684 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.874 4.583 1.750 1.00 0.00 H new ATOM 87 N GLN A 7 -0.872 2.783 -1.900 1.00 0.00 N ATOM 88 CA GLN A 7 -1.389 1.959 -2.988 1.00 0.00 C ATOM 89 C GLN A 7 -0.364 0.879 -3.325 1.00 0.00 C ATOM 90 O GLN A 7 -0.646 -0.304 -3.175 1.00 0.00 O ATOM 91 CB GLN A 7 -1.716 2.818 -4.217 1.00 0.00 C ATOM 92 CG GLN A 7 -2.219 1.950 -5.383 1.00 0.00 C ATOM 93 CD GLN A 7 -2.736 2.783 -6.555 1.00 0.00 C ATOM 94 OE1 GLN A 7 -3.854 2.575 -7.019 1.00 0.00 O ATOM 95 NE2 GLN A 7 -1.927 3.724 -7.046 1.00 0.00 N ATOM 0 H GLN A 7 -0.741 3.764 -2.147 1.00 0.00 H new ATOM 0 HA GLN A 7 -2.317 1.483 -2.673 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -2.474 3.557 -3.957 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -0.827 3.368 -4.526 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -1.409 1.307 -5.728 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -3.015 1.296 -5.027 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -1.005 3.869 -6.635 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -2.231 4.298 -7.832 1.00 0.00 H new ATOM 104 N TRP A 8 0.826 1.303 -3.765 1.00 0.00 N ATOM 105 CA TRP A 8 1.941 0.439 -4.123 1.00 0.00 C ATOM 106 C TRP A 8 2.262 -0.562 -3.008 1.00 0.00 C ATOM 107 O TRP A 8 2.475 -1.743 -3.272 1.00 0.00 O ATOM 108 CB TRP A 8 3.162 1.316 -4.434 1.00 0.00 C ATOM 109 CG TRP A 8 3.729 2.080 -3.271 1.00 0.00 C ATOM 110 CD1 TRP A 8 3.280 3.269 -2.806 1.00 0.00 C ATOM 111 CD2 TRP A 8 4.797 1.678 -2.360 1.00 0.00 C ATOM 112 NE1 TRP A 8 3.994 3.635 -1.684 1.00 0.00 N ATOM 113 CE2 TRP A 8 4.947 2.687 -1.365 1.00 0.00 C ATOM 114 CE3 TRP A 8 5.628 0.541 -2.248 1.00 0.00 C ATOM 115 CZ2 TRP A 8 5.890 2.584 -0.330 1.00 0.00 C ATOM 116 CZ3 TRP A 8 6.593 0.439 -1.229 1.00 0.00 C ATOM 117 CH2 TRP A 8 6.731 1.461 -0.275 1.00 0.00 C ATOM 0 H TRP A 8 1.040 2.293 -3.883 1.00 0.00 H new ATOM 0 HA TRP A 8 1.669 -0.145 -5.002 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.947 0.681 -4.845 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.887 2.027 -5.213 1.00 0.00 H new ATOM 0 HD1 TRP A 8 2.481 3.846 -3.248 1.00 0.00 H new ATOM 0 HE1 TRP A 8 3.838 4.495 -1.158 1.00 0.00 H new ATOM 0 HE3 TRP A 8 5.521 -0.265 -2.958 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 5.968 3.361 0.416 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.232 -0.431 -1.180 1.00 0.00 H new ATOM 0 HH2 TRP A 8 7.481 1.383 0.498 1.00 0.00 H new ATOM 128 N LEU A 9 2.301 -0.070 -1.765 1.00 0.00 N ATOM 129 CA LEU A 9 2.709 -0.826 -0.595 1.00 0.00 C ATOM 130 C LEU A 9 1.673 -1.917 -0.330 1.00 0.00 C ATOM 131 O LEU A 9 2.019 -3.093 -0.236 1.00 0.00 O ATOM 132 CB LEU A 9 2.875 0.145 0.588 1.00 0.00 C ATOM 133 CG LEU A 9 4.014 -0.231 1.549 1.00 0.00 C ATOM 134 CD1 LEU A 9 4.267 0.923 2.523 1.00 0.00 C ATOM 135 CD2 LEU A 9 3.686 -1.479 2.366 1.00 0.00 C ATOM 0 H LEU A 9 2.041 0.892 -1.548 1.00 0.00 H new ATOM 0 HA LEU A 9 3.669 -1.319 -0.748 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.057 1.147 0.200 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.940 0.184 1.147 1.00 0.00 H new ATOM 0 HG LEU A 9 4.895 -0.433 0.940 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.075 0.654 3.203 1.00 0.00 H new ATOM 0 HD12 LEU A 9 4.545 1.816 1.964 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.361 1.121 3.096 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.519 -1.708 3.031 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.788 -1.301 2.957 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.517 -2.320 1.694 1.00 0.00 H new ATOM 147 N CYS A 10 0.397 -1.525 -0.259 1.00 0.00 N ATOM 148 CA CYS A 10 -0.709 -2.441 -0.049 1.00 0.00 C ATOM 149 C CYS A 10 -0.762 -3.497 -1.150 1.00 0.00 C ATOM 150 O CYS A 10 -0.831 -4.683 -0.845 1.00 0.00 O ATOM 151 CB CYS A 10 -2.020 -1.658 0.059 1.00 0.00 C ATOM 152 SG CYS A 10 -3.472 -2.641 0.512 1.00 0.00 S ATOM 0 H CYS A 10 0.109 -0.551 -0.348 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.557 -2.973 0.890 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.892 -0.867 0.798 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.214 -1.172 -0.897 1.00 0.00 H new ATOM 0 HG CYS A 10 -4.516 -1.869 0.574 1.00 0.00 H new ATOM 157 N GLU A 11 -0.710 -3.072 -2.418 1.00 0.00 N ATOM 158 CA GLU A 11 -0.746 -3.957 -3.574 1.00 0.00 C ATOM 159 C GLU A 11 0.351 -5.017 -3.491 1.00 0.00 C ATOM 160 O GLU A 11 0.078 -6.205 -3.647 1.00 0.00 O ATOM 161 CB GLU A 11 -0.586 -3.146 -4.872 1.00 0.00 C ATOM 162 CG GLU A 11 -1.858 -2.384 -5.274 1.00 0.00 C ATOM 163 CD GLU A 11 -2.980 -3.283 -5.791 1.00 0.00 C ATOM 164 OE1 GLU A 11 -2.744 -4.500 -5.949 1.00 0.00 O ATOM 165 OE2 GLU A 11 -4.071 -2.724 -6.032 1.00 0.00 O ATOM 0 H GLU A 11 -0.641 -2.085 -2.667 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.713 -4.460 -3.579 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.231 -2.435 -4.750 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.304 -3.820 -5.681 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.222 -1.824 -4.413 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.605 -1.655 -6.044 1.00 0.00 H new ATOM 172 N LYS A 12 1.596 -4.580 -3.273 1.00 0.00 N ATOM 173 CA LYS A 12 2.758 -5.450 -3.327 1.00 0.00 C ATOM 174 C LYS A 12 2.799 -6.412 -2.135 1.00 0.00 C ATOM 175 O LYS A 12 2.976 -7.613 -2.329 1.00 0.00 O ATOM 176 CB LYS A 12 4.022 -4.589 -3.433 1.00 0.00 C ATOM 177 CG LYS A 12 5.269 -5.437 -3.715 1.00 0.00 C ATOM 178 CD LYS A 12 6.466 -4.573 -4.134 1.00 0.00 C ATOM 179 CE LYS A 12 6.997 -3.717 -2.982 1.00 0.00 C ATOM 180 NZ LYS A 12 8.156 -2.913 -3.402 1.00 0.00 N ATOM 0 H LYS A 12 1.818 -3.609 -3.054 1.00 0.00 H new ATOM 0 HA LYS A 12 2.697 -6.083 -4.213 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.895 -3.854 -4.228 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.162 -4.034 -2.505 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.528 -6.009 -2.824 1.00 0.00 H new ATOM 0 HG3 LYS A 12 5.048 -6.157 -4.503 1.00 0.00 H new ATOM 0 HD2 LYS A 12 7.264 -5.217 -4.503 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.172 -3.925 -4.960 1.00 0.00 H new ATOM 0 HE2 LYS A 12 6.207 -3.059 -2.621 1.00 0.00 H new ATOM 0 HE3 LYS A 12 7.281 -4.360 -2.149 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 8.493 -2.344 -2.599 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 8.918 -3.544 -3.723 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 7.877 -2.282 -4.181 1.00 0.00 H new ATOM 194 N TYR A 13 2.661 -5.888 -0.910 1.00 0.00 N ATOM 195 CA TYR A 13 2.852 -6.657 0.313 1.00 0.00 C ATOM 196 C TYR A 13 1.554 -7.290 0.820 1.00 0.00 C ATOM 197 O TYR A 13 1.538 -8.488 1.097 1.00 0.00 O ATOM 198 CB TYR A 13 3.471 -5.773 1.403 1.00 0.00 C ATOM 199 CG TYR A 13 4.924 -5.398 1.169 1.00 0.00 C ATOM 200 CD1 TYR A 13 5.253 -4.214 0.484 1.00 0.00 C ATOM 201 CD2 TYR A 13 5.951 -6.197 1.707 1.00 0.00 C ATOM 202 CE1 TYR A 13 6.590 -3.793 0.402 1.00 0.00 C ATOM 203 CE2 TYR A 13 7.292 -5.794 1.594 1.00 0.00 C ATOM 204 CZ TYR A 13 7.612 -4.587 0.948 1.00 0.00 C ATOM 205 OH TYR A 13 8.914 -4.190 0.851 1.00 0.00 O ATOM 0 H TYR A 13 2.412 -4.913 -0.746 1.00 0.00 H new ATOM 0 HA TYR A 13 3.533 -7.474 0.073 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.883 -4.859 1.487 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.393 -6.291 2.359 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.474 -3.627 0.020 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.707 -7.122 2.208 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.833 -2.858 -0.081 1.00 0.00 H new ATOM 0 HE2 TYR A 13 8.078 -6.412 2.004 1.00 0.00 H new ATOM 0 HH TYR A 13 9.491 -4.854 1.282 1.00 0.00 H new ATOM 215 N PHE A 14 0.485 -6.498 0.980 1.00 0.00 N ATOM 216 CA PHE A 14 -0.722 -6.942 1.672 1.00 0.00 C ATOM 217 C PHE A 14 -1.709 -7.595 0.697 1.00 0.00 C ATOM 218 O PHE A 14 -1.792 -8.820 0.641 1.00 0.00 O ATOM 219 CB PHE A 14 -1.345 -5.778 2.469 1.00 0.00 C ATOM 220 CG PHE A 14 -0.395 -4.941 3.316 1.00 0.00 C ATOM 221 CD1 PHE A 14 0.762 -5.502 3.894 1.00 0.00 C ATOM 222 CD2 PHE A 14 -0.660 -3.569 3.499 1.00 0.00 C ATOM 223 CE1 PHE A 14 1.689 -4.681 4.560 1.00 0.00 C ATOM 224 CE2 PHE A 14 0.272 -2.747 4.156 1.00 0.00 C ATOM 225 CZ PHE A 14 1.452 -3.301 4.678 1.00 0.00 C ATOM 0 H PHE A 14 0.437 -5.539 0.635 1.00 0.00 H new ATOM 0 HA PHE A 14 -0.453 -7.713 2.394 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -1.847 -5.114 1.765 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -2.114 -6.188 3.124 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.937 -6.566 3.825 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.584 -3.147 3.133 1.00 0.00 H new ATOM 0 HE1 PHE A 14 2.585 -5.112 4.982 1.00 0.00 H new ATOM 0 HE2 PHE A 14 0.080 -1.689 4.259 1.00 0.00 H new ATOM 0 HZ PHE A 14 2.176 -2.668 5.169 1.00 0.00 H new