USER MOD reduce.3.24.130724 H: found=0, std=0, add=66, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 64 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 69 HIS : no HE2:sc= -3.25! C(o=-3.3!,f=-5.8!) USER MOD Single : A 75 GLN :FLIP amide:sc= -2.83! C(o=-3.9!,f=-2.8!) USER MOD Single : A 77 HIS : no HD1:sc= -0.107 X(o=-0.11,f=0) USER MOD ----------------------------------------------------------------- ATOM 87 N PRO A 68 1.767 -5.854 36.666 1.00 0.00 N ATOM 88 CA PRO A 68 0.519 -5.275 36.216 1.00 0.00 C ATOM 89 C PRO A 68 0.145 -5.869 34.842 1.00 0.00 C ATOM 90 O PRO A 68 0.796 -6.793 34.356 1.00 0.00 O ATOM 91 CB PRO A 68 0.821 -3.777 36.228 1.00 0.00 C ATOM 92 CG PRO A 68 2.269 -3.681 35.802 1.00 0.00 C ATOM 93 CD PRO A 68 2.865 -4.975 36.311 1.00 0.00 C ATOM 0 HA PRO A 68 -0.358 -5.484 36.829 1.00 0.00 H new ATOM 0 HB2 PRO A 68 0.169 -3.235 35.543 1.00 0.00 H new ATOM 0 HB3 PRO A 68 0.669 -3.349 37.219 1.00 0.00 H new ATOM 0 HG2 PRO A 68 2.365 -3.591 34.720 1.00 0.00 H new ATOM 0 HG3 PRO A 68 2.761 -2.812 36.239 1.00 0.00 H new ATOM 0 HD2 PRO A 68 3.492 -5.435 35.547 1.00 0.00 H new ATOM 0 HD3 PRO A 68 3.502 -4.789 37.176 1.00 0.00 H new ATOM 101 N HIS A 69 -0.901 -5.322 34.219 1.00 0.00 N ATOM 102 CA HIS A 69 -1.753 -5.907 33.189 1.00 0.00 C ATOM 103 C HIS A 69 -2.911 -6.675 33.842 1.00 0.00 C ATOM 104 O HIS A 69 -3.059 -6.654 35.059 1.00 0.00 O ATOM 105 CB HIS A 69 -0.990 -6.654 32.074 1.00 0.00 C ATOM 106 CG HIS A 69 -1.822 -6.910 30.840 1.00 0.00 C ATOM 107 ND1 HIS A 69 -1.782 -8.044 30.060 1.00 0.00 N ATOM 108 CD2 HIS A 69 -2.863 -6.141 30.393 1.00 0.00 C ATOM 109 CE1 HIS A 69 -2.787 -7.964 29.170 1.00 0.00 C ATOM 110 NE2 HIS A 69 -3.490 -6.840 29.372 1.00 0.00 N ATOM 0 H HIS A 69 -1.197 -4.373 34.445 1.00 0.00 H new ATOM 0 HA HIS A 69 -2.204 -5.095 32.619 1.00 0.00 H new ATOM 0 HB2 HIS A 69 -0.111 -6.074 31.795 1.00 0.00 H new ATOM 0 HB3 HIS A 69 -0.632 -7.606 32.465 1.00 0.00 H new ATOM 0 HD1 HIS A 69 -1.111 -8.808 30.142 1.00 0.00 H new ATOM 0 HD2 HIS A 69 -3.145 -5.168 30.767 1.00 0.00 H new ATOM 0 HE1 HIS A 69 -2.997 -8.697 28.405 1.00 0.00 H new ATOM 118 N GLY A 70 -3.834 -7.204 33.033 1.00 0.00 N ATOM 119 CA GLY A 70 -5.174 -7.527 33.495 1.00 0.00 C ATOM 120 C GLY A 70 -6.235 -7.628 32.406 1.00 0.00 C ATOM 121 O GLY A 70 -7.384 -7.863 32.757 1.00 0.00 O ATOM 0 H GLY A 70 -3.669 -7.416 32.049 1.00 0.00 H new ATOM 0 HA2 GLY A 70 -5.136 -8.475 34.031 1.00 0.00 H new ATOM 0 HA3 GLY A 70 -5.485 -6.768 34.212 1.00 0.00 H new ATOM 125 N GLY A 71 -5.928 -7.380 31.128 1.00 0.00 N ATOM 126 CA GLY A 71 -6.889 -7.499 30.034 1.00 0.00 C ATOM 127 C GLY A 71 -6.631 -6.468 28.943 1.00 0.00 C ATOM 128 O GLY A 71 -6.413 -6.854 27.799 1.00 0.00 O ATOM 0 H GLY A 71 -4.998 -7.089 30.825 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -6.834 -8.501 29.608 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -7.900 -7.373 30.422 1.00 0.00 H new ATOM 132 N GLY A 72 -6.635 -5.173 29.289 1.00 0.00 N ATOM 133 CA GLY A 72 -6.385 -4.115 28.303 1.00 0.00 C ATOM 134 C GLY A 72 -7.076 -2.801 28.652 1.00 0.00 C ATOM 135 O GLY A 72 -7.833 -2.255 27.852 1.00 0.00 O ATOM 0 H GLY A 72 -6.807 -4.836 30.236 1.00 0.00 H new ATOM 0 HA2 GLY A 72 -5.311 -3.945 28.225 1.00 0.00 H new ATOM 0 HA3 GLY A 72 -6.727 -4.450 27.324 1.00 0.00 H new ATOM 139 N TRP A 73 -6.881 -2.316 29.880 1.00 0.00 N ATOM 140 CA TRP A 73 -7.655 -1.217 30.437 1.00 0.00 C ATOM 141 C TRP A 73 -6.804 -0.422 31.435 1.00 0.00 C ATOM 142 O TRP A 73 -5.809 0.170 31.018 1.00 0.00 O ATOM 143 CB TRP A 73 -8.955 -1.815 30.995 1.00 0.00 C ATOM 144 CG TRP A 73 -8.924 -3.246 31.404 1.00 0.00 C ATOM 145 CD1 TRP A 73 -7.970 -3.845 32.136 1.00 0.00 C ATOM 146 CD2 TRP A 73 -9.868 -4.287 31.042 1.00 0.00 C ATOM 147 NE1 TRP A 73 -8.320 -5.151 32.333 1.00 0.00 N ATOM 148 CE2 TRP A 73 -9.482 -5.494 31.678 1.00 0.00 C ATOM 149 CE3 TRP A 73 -11.012 -4.317 30.230 1.00 0.00 C ATOM 150 CZ2 TRP A 73 -10.225 -6.678 31.552 1.00 0.00 C ATOM 151 CZ3 TRP A 73 -11.763 -5.498 30.074 1.00 0.00 C ATOM 152 CH2 TRP A 73 -11.374 -6.676 30.741 1.00 0.00 C ATOM 0 H TRP A 73 -6.174 -2.682 30.517 1.00 0.00 H new ATOM 0 HA TRP A 73 -7.939 -0.476 29.690 1.00 0.00 H new ATOM 0 HB2 TRP A 73 -9.256 -1.223 31.859 1.00 0.00 H new ATOM 0 HB3 TRP A 73 -9.733 -1.696 30.241 1.00 0.00 H new ATOM 0 HD1 TRP A 73 -7.073 -3.372 32.508 1.00 0.00 H new ATOM 0 HE1 TRP A 73 -7.779 -5.801 32.903 1.00 0.00 H new ATOM 0 HE3 TRP A 73 -11.322 -3.419 29.716 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 -9.920 -7.576 32.069 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 -12.639 -5.500 29.442 1.00 0.00 H new ATOM 0 HH2 TRP A 73 -11.958 -7.578 30.630 1.00 0.00 H new ATOM 163 N GLY A 74 -7.142 -0.412 32.732 1.00 0.00 N ATOM 164 CA GLY A 74 -6.445 0.391 33.752 1.00 0.00 C ATOM 165 C GLY A 74 -5.438 -0.416 34.578 1.00 0.00 C ATOM 166 O GLY A 74 -4.487 0.129 35.128 1.00 0.00 O ATOM 0 H GLY A 74 -7.913 -0.965 33.108 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -5.925 1.215 33.263 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -7.182 0.833 34.422 1.00 0.00 H new ATOM 170 N GLN A 75 -5.621 -1.733 34.609 1.00 0.00 N ATOM 171 CA GLN A 75 -4.784 -2.745 35.243 1.00 0.00 C ATOM 172 C GLN A 75 -3.339 -2.771 34.695 1.00 0.00 C ATOM 173 O GLN A 75 -2.433 -3.097 35.453 1.00 0.00 O ATOM 174 CB GLN A 75 -5.475 -4.115 35.067 1.00 0.00 C ATOM 175 CG GLN A 75 -6.775 -4.327 35.868 1.00 0.00 C ATOM 176 CD GLN A 75 -7.756 -3.167 35.722 1.00 0.00 C ATOM 177 OE1 GLN A 75 -7.762 -2.233 36.638 1.00 0.00 O flip ATOM 178 NE2 GLN A 75 -8.371 -2.951 34.694 1.00 0.00 N flip ATOM 0 H GLN A 75 -6.429 -2.155 34.151 1.00 0.00 H new ATOM 0 HA GLN A 75 -4.683 -2.499 36.300 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -5.698 -4.254 34.009 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -4.767 -4.895 35.349 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -7.255 -5.247 35.535 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -6.530 -4.459 36.922 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -8.391 -3.653 33.955 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -8.866 -2.068 34.572 1.00 0.00 H new ATOM 187 N PRO A 76 -3.073 -2.491 33.402 1.00 0.00 N ATOM 188 CA PRO A 76 -1.726 -2.367 32.864 1.00 0.00 C ATOM 189 C PRO A 76 -1.122 -0.993 33.169 1.00 0.00 C ATOM 190 O PRO A 76 -0.219 -0.906 33.995 1.00 0.00 O ATOM 191 CB PRO A 76 -1.851 -2.678 31.374 1.00 0.00 C ATOM 192 CG PRO A 76 -3.327 -2.432 31.018 1.00 0.00 C ATOM 193 CD PRO A 76 -4.054 -2.329 32.350 1.00 0.00 C ATOM 0 HA PRO A 76 -1.026 -3.062 33.329 1.00 0.00 H new ATOM 0 HB2 PRO A 76 -1.194 -2.038 30.784 1.00 0.00 H new ATOM 0 HB3 PRO A 76 -1.564 -3.708 31.164 1.00 0.00 H new ATOM 0 HG2 PRO A 76 -3.443 -1.518 30.436 1.00 0.00 H new ATOM 0 HG3 PRO A 76 -3.726 -3.247 30.415 1.00 0.00 H new ATOM 0 HD2 PRO A 76 -4.554 -1.365 32.439 1.00 0.00 H new ATOM 0 HD3 PRO A 76 -4.825 -3.096 32.425 1.00 0.00 H new ATOM 201 N HIS A 77 -1.615 0.067 32.520 1.00 0.00 N ATOM 202 CA HIS A 77 -1.259 1.472 32.701 1.00 0.00 C ATOM 203 C HIS A 77 0.233 1.837 32.688 1.00 0.00 C ATOM 204 O HIS A 77 0.687 2.485 31.745 1.00 0.00 O ATOM 205 CB HIS A 77 -1.984 2.050 33.920 1.00 0.00 C ATOM 206 CG HIS A 77 -1.722 3.518 34.113 1.00 0.00 C ATOM 207 ND1 HIS A 77 -1.458 4.157 35.305 1.00 0.00 N ATOM 208 CD2 HIS A 77 -1.639 4.446 33.113 1.00 0.00 C ATOM 209 CE1 HIS A 77 -1.230 5.452 35.025 1.00 0.00 C ATOM 210 NE2 HIS A 77 -1.338 5.670 33.706 1.00 0.00 N ATOM 0 H HIS A 77 -2.328 -0.048 31.800 1.00 0.00 H new ATOM 0 HA HIS A 77 -1.609 1.950 31.786 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -3.056 1.889 33.809 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -1.671 1.509 34.813 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -1.781 4.264 32.058 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -0.993 6.209 35.758 1.00 0.00 H new ATOM 0 HE2 HIS A 77 -1.222 6.563 33.228 1.00 0.00 H new ATOM 218 N GLY A 78 0.988 1.537 33.737 1.00 0.00 N ATOM 219 CA GLY A 78 2.346 2.027 33.912 1.00 0.00 C ATOM 220 C GLY A 78 2.342 3.519 34.227 1.00 0.00 C ATOM 221 O GLY A 78 2.486 3.903 35.383 1.00 0.00 O ATOM 0 H GLY A 78 0.669 0.939 34.499 1.00 0.00 H new ATOM 0 HA2 GLY A 78 2.834 1.481 34.719 1.00 0.00 H new ATOM 0 HA3 GLY A 78 2.924 1.843 33.007 1.00 0.00 H new ATOM 225 N GLY A 79 2.176 4.338 33.189 1.00 0.00 N ATOM 226 CA GLY A 79 2.394 5.774 33.210 1.00 0.00 C ATOM 227 C GLY A 79 1.578 6.546 32.174 1.00 0.00 C ATOM 228 O GLY A 79 1.751 7.758 32.097 1.00 0.00 O ATOM 0 H GLY A 79 1.873 4.000 32.276 1.00 0.00 H new ATOM 0 HA2 GLY A 79 2.151 6.153 34.203 1.00 0.00 H new ATOM 0 HA3 GLY A 79 3.453 5.972 33.043 1.00 0.00 H new