USER MOD reduce.3.24.130724 H: found=0, std=0, add=66, rem=0, adj=0 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 HD1:sc= -0.513 X(o=-0.51,f=-0.26) USER MOD Single : A 75 GLN : amide:sc= -0.553 X(o=-0.55,f=-0.5) USER MOD Single : A 77 HIS : no HD1:sc= -1.92! C(o=-1.9!,f=-1.8!) USER MOD ----------------------------------------------------------------- ATOM 87 N PRO A 68 1.717 -4.519 35.707 1.00 0.00 N ATOM 88 CA PRO A 68 0.986 -3.882 34.623 1.00 0.00 C ATOM 89 C PRO A 68 0.212 -4.961 33.852 1.00 0.00 C ATOM 90 O PRO A 68 0.470 -6.150 33.994 1.00 0.00 O ATOM 91 CB PRO A 68 2.052 -3.187 33.768 1.00 0.00 C ATOM 92 CG PRO A 68 3.303 -4.038 33.995 1.00 0.00 C ATOM 93 CD PRO A 68 3.139 -4.575 35.415 1.00 0.00 C ATOM 0 HA PRO A 68 0.249 -3.152 34.957 1.00 0.00 H new ATOM 0 HB2 PRO A 68 1.769 -3.162 32.716 1.00 0.00 H new ATOM 0 HB3 PRO A 68 2.207 -2.154 34.081 1.00 0.00 H new ATOM 0 HG2 PRO A 68 3.371 -4.848 33.269 1.00 0.00 H new ATOM 0 HG3 PRO A 68 4.212 -3.444 33.896 1.00 0.00 H new ATOM 0 HD2 PRO A 68 3.512 -5.596 35.491 1.00 0.00 H new ATOM 0 HD3 PRO A 68 3.707 -3.975 36.126 1.00 0.00 H new ATOM 101 N HIS A 69 -0.721 -4.530 33.008 1.00 0.00 N ATOM 102 CA HIS A 69 -1.457 -5.361 32.062 1.00 0.00 C ATOM 103 C HIS A 69 -2.001 -6.674 32.627 1.00 0.00 C ATOM 104 O HIS A 69 -1.712 -7.787 32.202 1.00 0.00 O ATOM 105 CB HIS A 69 -0.738 -5.499 30.731 1.00 0.00 C ATOM 106 CG HIS A 69 -1.620 -6.117 29.670 1.00 0.00 C ATOM 107 ND1 HIS A 69 -1.183 -6.883 28.614 1.00 0.00 N ATOM 108 CD2 HIS A 69 -2.995 -6.122 29.653 1.00 0.00 C ATOM 109 CE1 HIS A 69 -2.273 -7.340 27.974 1.00 0.00 C ATOM 110 NE2 HIS A 69 -3.392 -6.891 28.565 1.00 0.00 N ATOM 0 H HIS A 69 -0.996 -3.549 32.963 1.00 0.00 H new ATOM 0 HA HIS A 69 -2.370 -4.804 31.854 1.00 0.00 H new ATOM 0 HB2 HIS A 69 -0.403 -4.517 30.397 1.00 0.00 H new ATOM 0 HB3 HIS A 69 0.154 -6.112 30.863 1.00 0.00 H new ATOM 0 HD2 HIS A 69 -3.646 -5.621 30.355 1.00 0.00 H new ATOM 0 HE1 HIS A 69 -2.252 -7.980 27.104 1.00 0.00 H new ATOM 0 HE2 HIS A 69 -4.351 -7.078 28.272 1.00 0.00 H new ATOM 118 N GLY A 70 -2.961 -6.463 33.506 1.00 0.00 N ATOM 119 CA GLY A 70 -3.764 -7.471 34.171 1.00 0.00 C ATOM 120 C GLY A 70 -5.004 -7.914 33.407 1.00 0.00 C ATOM 121 O GLY A 70 -5.937 -8.361 34.063 1.00 0.00 O ATOM 0 H GLY A 70 -3.218 -5.519 33.794 1.00 0.00 H new ATOM 0 HA2 GLY A 70 -3.140 -8.345 34.359 1.00 0.00 H new ATOM 0 HA3 GLY A 70 -4.073 -7.085 35.142 1.00 0.00 H new ATOM 125 N GLY A 71 -5.098 -7.713 32.089 1.00 0.00 N ATOM 126 CA GLY A 71 -6.216 -8.199 31.279 1.00 0.00 C ATOM 127 C GLY A 71 -6.697 -7.164 30.271 1.00 0.00 C ATOM 128 O GLY A 71 -6.477 -7.332 29.079 1.00 0.00 O ATOM 0 H GLY A 71 -4.395 -7.205 31.552 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -5.912 -9.103 30.751 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -7.042 -8.475 31.934 1.00 0.00 H new ATOM 132 N GLY A 72 -7.365 -6.098 30.721 1.00 0.00 N ATOM 133 CA GLY A 72 -7.954 -5.138 29.781 1.00 0.00 C ATOM 134 C GLY A 72 -8.598 -3.914 30.424 1.00 0.00 C ATOM 135 O GLY A 72 -9.385 -3.229 29.781 1.00 0.00 O ATOM 0 H GLY A 72 -7.510 -5.880 31.707 1.00 0.00 H new ATOM 0 HA2 GLY A 72 -7.177 -4.802 29.095 1.00 0.00 H new ATOM 0 HA3 GLY A 72 -8.706 -5.653 29.183 1.00 0.00 H new ATOM 139 N TRP A 73 -8.307 -3.653 31.698 1.00 0.00 N ATOM 140 CA TRP A 73 -9.004 -2.675 32.530 1.00 0.00 C ATOM 141 C TRP A 73 -7.971 -1.726 33.125 1.00 0.00 C ATOM 142 O TRP A 73 -7.011 -1.371 32.454 1.00 0.00 O ATOM 143 CB TRP A 73 -9.853 -3.449 33.555 1.00 0.00 C ATOM 144 CG TRP A 73 -9.299 -4.762 33.955 1.00 0.00 C ATOM 145 CD1 TRP A 73 -8.112 -4.991 34.545 1.00 0.00 C ATOM 146 CD2 TRP A 73 -9.861 -6.055 33.624 1.00 0.00 C ATOM 147 NE1 TRP A 73 -7.869 -6.341 34.495 1.00 0.00 N ATOM 148 CE2 TRP A 73 -8.924 -7.058 33.970 1.00 0.00 C ATOM 149 CE3 TRP A 73 -11.062 -6.451 33.021 1.00 0.00 C ATOM 150 CZ2 TRP A 73 -9.167 -8.416 33.717 1.00 0.00 C ATOM 151 CZ3 TRP A 73 -11.328 -7.809 32.762 1.00 0.00 C ATOM 152 CH2 TRP A 73 -10.379 -8.790 33.109 1.00 0.00 C ATOM 0 H TRP A 73 -7.556 -4.132 32.194 1.00 0.00 H new ATOM 0 HA TRP A 73 -9.696 -2.045 31.972 1.00 0.00 H new ATOM 0 HB2 TRP A 73 -9.971 -2.833 34.447 1.00 0.00 H new ATOM 0 HB3 TRP A 73 -10.849 -3.602 33.139 1.00 0.00 H new ATOM 0 HD1 TRP A 73 -7.465 -4.245 34.981 1.00 0.00 H new ATOM 0 HE1 TRP A 73 -6.999 -6.769 34.813 1.00 0.00 H new ATOM 0 HE3 TRP A 73 -11.794 -5.704 32.751 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 -8.435 -9.163 33.985 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 -12.259 -8.098 32.298 1.00 0.00 H new ATOM 0 HH2 TRP A 73 -10.582 -9.831 32.908 1.00 0.00 H new ATOM 163 N GLY A 74 -8.143 -1.325 34.380 1.00 0.00 N ATOM 164 CA GLY A 74 -7.278 -0.344 35.036 1.00 0.00 C ATOM 165 C GLY A 74 -5.875 -0.856 35.383 1.00 0.00 C ATOM 166 O GLY A 74 -5.127 -0.123 36.016 1.00 0.00 O ATOM 0 H GLY A 74 -8.892 -1.673 34.978 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -7.182 0.527 34.387 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -7.764 -0.007 35.952 1.00 0.00 H new ATOM 170 N GLN A 75 -5.533 -2.106 35.046 1.00 0.00 N ATOM 171 CA GLN A 75 -4.268 -2.747 35.309 1.00 0.00 C ATOM 172 C GLN A 75 -3.241 -2.403 34.219 1.00 0.00 C ATOM 173 O GLN A 75 -2.117 -2.014 34.536 1.00 0.00 O ATOM 174 CB GLN A 75 -4.535 -4.258 35.434 1.00 0.00 C ATOM 175 CG GLN A 75 -5.026 -4.648 36.834 1.00 0.00 C ATOM 176 CD GLN A 75 -3.914 -4.306 37.813 1.00 0.00 C ATOM 177 OE1 GLN A 75 -3.981 -3.348 38.572 1.00 0.00 O ATOM 178 NE2 GLN A 75 -2.799 -4.962 37.589 1.00 0.00 N ATOM 0 H GLN A 75 -6.181 -2.721 34.554 1.00 0.00 H new ATOM 0 HA GLN A 75 -3.829 -2.387 36.240 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -5.278 -4.556 34.695 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -3.621 -4.806 35.206 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -5.939 -4.108 37.085 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -5.262 -5.711 36.876 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -2.794 -5.755 36.947 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -1.938 -4.679 38.057 1.00 0.00 H new ATOM 187 N PRO A 76 -3.561 -2.578 32.926 1.00 0.00 N ATOM 188 CA PRO A 76 -2.881 -1.859 31.858 1.00 0.00 C ATOM 189 C PRO A 76 -3.238 -0.367 31.920 1.00 0.00 C ATOM 190 O PRO A 76 -4.119 0.057 32.664 1.00 0.00 O ATOM 191 CB PRO A 76 -3.362 -2.515 30.553 1.00 0.00 C ATOM 192 CG PRO A 76 -4.723 -3.114 30.914 1.00 0.00 C ATOM 193 CD PRO A 76 -4.591 -3.452 32.398 1.00 0.00 C ATOM 0 HA PRO A 76 -1.795 -1.914 31.938 1.00 0.00 H new ATOM 0 HB2 PRO A 76 -3.449 -1.785 29.749 1.00 0.00 H new ATOM 0 HB3 PRO A 76 -2.667 -3.282 30.213 1.00 0.00 H new ATOM 0 HG2 PRO A 76 -5.532 -2.405 30.736 1.00 0.00 H new ATOM 0 HG3 PRO A 76 -4.940 -4.001 30.319 1.00 0.00 H new ATOM 0 HD2 PRO A 76 -5.536 -3.296 32.918 1.00 0.00 H new ATOM 0 HD3 PRO A 76 -4.320 -4.499 32.535 1.00 0.00 H new ATOM 201 N HIS A 77 -2.597 0.420 31.058 1.00 0.00 N ATOM 202 CA HIS A 77 -2.848 1.846 30.902 1.00 0.00 C ATOM 203 C HIS A 77 -2.559 2.611 32.207 1.00 0.00 C ATOM 204 O HIS A 77 -1.609 2.270 32.908 1.00 0.00 O ATOM 205 CB HIS A 77 -4.216 2.107 30.236 1.00 0.00 C ATOM 206 CG HIS A 77 -4.367 3.523 29.730 1.00 0.00 C ATOM 207 ND1 HIS A 77 -5.512 4.287 29.783 1.00 0.00 N ATOM 208 CD2 HIS A 77 -3.360 4.317 29.247 1.00 0.00 C ATOM 209 CE1 HIS A 77 -5.194 5.518 29.341 1.00 0.00 C ATOM 210 NE2 HIS A 77 -3.889 5.583 29.028 1.00 0.00 N ATOM 0 H HIS A 77 -1.870 0.071 30.433 1.00 0.00 H new ATOM 0 HA HIS A 77 -2.136 2.270 30.194 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -4.347 1.414 29.405 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -5.009 1.897 30.954 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -2.339 4.013 29.069 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -5.890 6.339 29.251 1.00 0.00 H new ATOM 0 HE2 HIS A 77 -3.384 6.404 28.694 1.00 0.00 H new ATOM 218 N GLY A 78 -3.217 3.742 32.465 1.00 0.00 N ATOM 219 CA GLY A 78 -2.924 4.615 33.597 1.00 0.00 C ATOM 220 C GLY A 78 -2.839 6.070 33.173 1.00 0.00 C ATOM 221 O GLY A 78 -3.370 6.938 33.852 1.00 0.00 O ATOM 0 H GLY A 78 -3.982 4.081 31.881 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -3.699 4.501 34.355 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -1.982 4.313 34.056 1.00 0.00 H new ATOM 225 N GLY A 79 -2.161 6.322 32.055 1.00 0.00 N ATOM 226 CA GLY A 79 -1.933 7.672 31.561 1.00 0.00 C ATOM 227 C GLY A 79 -1.230 7.733 30.209 1.00 0.00 C ATOM 228 O GLY A 79 -1.142 8.822 29.656 1.00 0.00 O ATOM 0 H GLY A 79 -1.755 5.593 31.468 1.00 0.00 H new ATOM 0 HA2 GLY A 79 -2.892 8.185 31.483 1.00 0.00 H new ATOM 0 HA3 GLY A 79 -1.338 8.219 32.292 1.00 0.00 H new