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= -2.51 K(o=-2.5,f=-0.7) USER MOD Single : A 75 GLN : amide:sc= -1.42 K(o=-1.4,f=-2.1) USER MOD Single : A 77 HIS : no HD1:sc= -0.141 X(o=-0.14,f=-0.023) USER MOD ----------------------------------------------------------------- ATOM 87 N PRO A 68 1.488 -5.199 35.807 1.00 0.00 N ATOM 88 CA PRO A 68 0.464 -5.653 34.869 1.00 0.00 C ATOM 89 C PRO A 68 -0.964 -5.566 35.459 1.00 0.00 C ATOM 90 O PRO A 68 -1.487 -6.585 35.908 1.00 0.00 O ATOM 91 CB PRO A 68 0.865 -7.078 34.476 1.00 0.00 C ATOM 92 CG PRO A 68 1.686 -7.564 35.669 1.00 0.00 C ATOM 93 CD PRO A 68 2.370 -6.303 36.164 1.00 0.00 C ATOM 0 HA PRO A 68 0.418 -5.008 33.991 1.00 0.00 H new ATOM 0 HB2 PRO A 68 -0.008 -7.708 34.308 1.00 0.00 H new ATOM 0 HB3 PRO A 68 1.449 -7.090 33.556 1.00 0.00 H new ATOM 0 HG2 PRO A 68 1.053 -8.006 36.439 1.00 0.00 H new ATOM 0 HG3 PRO A 68 2.410 -8.325 35.375 1.00 0.00 H new ATOM 0 HD2 PRO A 68 2.528 -6.343 37.242 1.00 0.00 H new ATOM 0 HD3 PRO A 68 3.350 -6.184 35.702 1.00 0.00 H new ATOM 101 N HIS A 69 -1.661 -4.412 35.428 1.00 0.00 N ATOM 102 CA HIS A 69 -3.035 -4.386 35.855 1.00 0.00 C ATOM 103 C HIS A 69 -3.836 -5.187 34.845 1.00 0.00 C ATOM 104 O HIS A 69 -3.738 -4.996 33.626 1.00 0.00 O ATOM 105 CB HIS A 69 -3.543 -2.953 35.967 1.00 0.00 C ATOM 106 CG HIS A 69 -5.021 -2.869 36.290 1.00 0.00 C ATOM 107 ND1 HIS A 69 -5.570 -2.406 37.462 1.00 0.00 N ATOM 108 CD2 HIS A 69 -6.059 -3.269 35.490 1.00 0.00 C ATOM 109 CE1 HIS A 69 -6.905 -2.536 37.371 1.00 0.00 C ATOM 110 NE2 HIS A 69 -7.248 -3.065 36.185 1.00 0.00 N ATOM 0 H HIS A 69 -1.287 -3.516 35.116 1.00 0.00 H new ATOM 0 HA HIS A 69 -3.140 -4.826 36.847 1.00 0.00 H new ATOM 0 HB2 HIS A 69 -2.978 -2.433 36.741 1.00 0.00 H new ATOM 0 HB3 HIS A 69 -3.352 -2.432 35.029 1.00 0.00 H new ATOM 0 HD2 HIS A 69 -5.970 -3.673 34.492 1.00 0.00 H new ATOM 0 HE1 HIS A 69 -7.604 -2.254 38.144 1.00 0.00 H new ATOM 0 HE2 HIS A 69 -8.191 -3.275 35.859 1.00 0.00 H new ATOM 118 N GLY A 70 -4.674 -6.053 35.383 1.00 0.00 N ATOM 119 CA GLY A 70 -5.803 -6.682 34.713 1.00 0.00 C ATOM 120 C GLY A 70 -5.390 -7.874 33.864 1.00 0.00 C ATOM 121 O GLY A 70 -6.193 -8.775 33.649 1.00 0.00 O ATOM 0 H GLY A 70 -4.582 -6.355 36.353 1.00 0.00 H new ATOM 0 HA2 GLY A 70 -6.529 -7.006 35.459 1.00 0.00 H new ATOM 0 HA3 GLY A 70 -6.302 -5.947 34.082 1.00 0.00 H new ATOM 125 N GLY A 71 -4.150 -7.874 33.386 1.00 0.00 N ATOM 126 CA GLY A 71 -3.641 -8.893 32.481 1.00 0.00 C ATOM 127 C GLY A 71 -2.370 -8.460 31.761 1.00 0.00 C ATOM 128 O GLY A 71 -1.676 -9.309 31.213 1.00 0.00 O ATOM 0 H GLY A 71 -3.464 -7.157 33.620 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -3.442 -9.805 33.043 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -4.407 -9.133 31.744 1.00 0.00 H new ATOM 132 N GLY A 72 -2.025 -7.164 31.783 1.00 0.00 N ATOM 133 CA GLY A 72 -0.736 -6.717 31.247 1.00 0.00 C ATOM 134 C GLY A 72 -0.862 -6.048 29.878 1.00 0.00 C ATOM 135 O GLY A 72 0.082 -6.062 29.099 1.00 0.00 O ATOM 0 H GLY A 72 -2.611 -6.420 32.160 1.00 0.00 H new ATOM 0 HA2 GLY A 72 -0.280 -6.017 31.947 1.00 0.00 H new ATOM 0 HA3 GLY A 72 -0.065 -7.572 31.168 1.00 0.00 H new ATOM 139 N TRP A 73 -2.032 -5.475 29.604 1.00 0.00 N ATOM 140 CA TRP A 73 -2.464 -4.897 28.332 1.00 0.00 C ATOM 141 C TRP A 73 -2.224 -3.376 28.325 1.00 0.00 C ATOM 142 O TRP A 73 -1.074 -2.965 28.384 1.00 0.00 O ATOM 143 CB TRP A 73 -3.923 -5.341 28.092 1.00 0.00 C ATOM 144 CG TRP A 73 -4.785 -5.464 29.305 1.00 0.00 C ATOM 145 CD1 TRP A 73 -4.685 -4.698 30.408 1.00 0.00 C ATOM 146 CD2 TRP A 73 -5.827 -6.443 29.589 1.00 0.00 C ATOM 147 NE1 TRP A 73 -5.538 -5.168 31.363 1.00 0.00 N ATOM 148 CE2 TRP A 73 -6.340 -6.186 30.892 1.00 0.00 C ATOM 149 CE3 TRP A 73 -6.375 -7.532 28.884 1.00 0.00 C ATOM 150 CZ2 TRP A 73 -7.391 -6.934 31.442 1.00 0.00 C ATOM 151 CZ3 TRP A 73 -7.416 -8.304 29.431 1.00 0.00 C ATOM 152 CH2 TRP A 73 -7.929 -8.000 30.704 1.00 0.00 C ATOM 0 H TRP A 73 -2.757 -5.396 30.317 1.00 0.00 H new ATOM 0 HA TRP A 73 -1.877 -5.260 27.488 1.00 0.00 H new ATOM 0 HB2 TRP A 73 -4.390 -4.629 27.411 1.00 0.00 H new ATOM 0 HB3 TRP A 73 -3.908 -6.305 27.584 1.00 0.00 H new ATOM 0 HD1 TRP A 73 -4.032 -3.845 30.519 1.00 0.00 H new ATOM 0 HE1 TRP A 73 -5.578 -4.808 32.316 1.00 0.00 H new ATOM 0 HE3 TRP A 73 -5.989 -7.779 27.906 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 -7.781 -6.693 32.420 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 -7.823 -9.133 28.871 1.00 0.00 H new ATOM 0 HH2 TRP A 73 -8.737 -8.587 31.114 1.00 0.00 H new ATOM 163 N GLY A 74 -3.271 -2.534 28.302 1.00 0.00 N ATOM 164 CA GLY A 74 -3.143 -1.069 28.298 1.00 0.00 C ATOM 165 C GLY A 74 -3.232 -0.454 29.699 1.00 0.00 C ATOM 166 O GLY A 74 -2.581 0.541 29.977 1.00 0.00 O ATOM 0 H GLY A 74 -4.239 -2.856 28.286 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -2.189 -0.795 27.847 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -3.926 -0.644 27.670 1.00 0.00 H new ATOM 170 N GLN A 75 -3.956 -1.107 30.613 1.00 0.00 N ATOM 171 CA GLN A 75 -4.058 -0.792 32.038 1.00 0.00 C ATOM 172 C GLN A 75 -2.721 -0.610 32.776 1.00 0.00 C ATOM 173 O GLN A 75 -2.638 0.256 33.646 1.00 0.00 O ATOM 174 CB GLN A 75 -4.942 -1.858 32.690 1.00 0.00 C ATOM 175 CG GLN A 75 -6.441 -1.875 32.320 1.00 0.00 C ATOM 176 CD GLN A 75 -6.776 -1.616 30.849 1.00 0.00 C ATOM 177 OE1 GLN A 75 -6.930 -0.486 30.410 1.00 0.00 O ATOM 178 NE2 GLN A 75 -6.819 -2.645 30.018 1.00 0.00 N ATOM 0 H GLN A 75 -4.520 -1.919 30.361 1.00 0.00 H new ATOM 0 HA GLN A 75 -4.509 0.197 32.123 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -4.525 -2.835 32.444 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -4.865 -1.741 33.771 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -6.852 -2.845 32.600 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -6.952 -1.126 32.925 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -6.692 -3.593 30.373 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -6.979 -2.490 29.023 1.00 0.00 H new ATOM 187 N PRO A 76 -1.671 -1.395 32.506 1.00 0.00 N ATOM 188 CA PRO A 76 -0.449 -1.358 33.291 1.00 0.00 C ATOM 189 C PRO A 76 0.504 -0.237 32.852 1.00 0.00 C ATOM 190 O PRO A 76 1.679 -0.515 32.622 1.00 0.00 O ATOM 191 CB PRO A 76 0.110 -2.753 33.045 1.00 0.00 C ATOM 192 CG PRO A 76 -0.187 -2.988 31.589 1.00 0.00 C ATOM 193 CD PRO A 76 -1.602 -2.483 31.544 1.00 0.00 C ATOM 0 HA PRO A 76 -0.606 -1.132 34.346 1.00 0.00 H new ATOM 0 HB2 PRO A 76 1.179 -2.801 33.251 1.00 0.00 H new ATOM 0 HB3 PRO A 76 -0.371 -3.498 33.680 1.00 0.00 H new ATOM 0 HG2 PRO A 76 0.479 -2.431 30.930 1.00 0.00 H new ATOM 0 HG3 PRO A 76 -0.107 -4.038 31.309 1.00 0.00 H new ATOM 0 HD2 PRO A 76 -1.861 -2.136 30.544 1.00 0.00 H new ATOM 0 HD3 PRO A 76 -2.307 -3.274 31.799 1.00 0.00 H new ATOM 201 N HIS A 77 0.018 1.008 32.738 1.00 0.00 N ATOM 202 CA HIS A 77 0.667 2.090 32.007 1.00 0.00 C ATOM 203 C HIS A 77 0.545 1.849 30.501 1.00 0.00 C ATOM 204 O HIS A 77 0.939 0.814 29.966 1.00 0.00 O ATOM 205 CB HIS A 77 2.102 2.355 32.505 1.00 0.00 C ATOM 206 CG HIS A 77 2.517 3.805 32.571 1.00 0.00 C ATOM 207 ND1 HIS A 77 3.463 4.311 33.436 1.00 0.00 N ATOM 208 CD2 HIS A 77 2.017 4.853 31.846 1.00 0.00 C ATOM 209 CE1 HIS A 77 3.521 5.640 33.244 1.00 0.00 C ATOM 210 NE2 HIS A 77 2.651 6.011 32.294 1.00 0.00 N ATOM 0 H HIS A 77 -0.863 1.291 33.167 1.00 0.00 H new ATOM 0 HA HIS A 77 0.146 3.025 32.213 1.00 0.00 H new ATOM 0 HB2 HIS A 77 2.207 1.921 33.499 1.00 0.00 H new ATOM 0 HB3 HIS A 77 2.797 1.827 31.851 1.00 0.00 H new ATOM 0 HD2 HIS A 77 1.269 4.794 31.069 1.00 0.00 H new ATOM 0 HE1 HIS A 77 4.175 6.313 33.779 1.00 0.00 H new ATOM 0 HE2 HIS A 77 2.484 6.961 31.962 1.00 0.00 H new ATOM 218 N GLY A 78 -0.094 2.816 29.843 1.00 0.00 N ATOM 219 CA GLY A 78 -0.562 2.730 28.474 1.00 0.00 C ATOM 220 C GLY A 78 -0.266 3.993 27.690 1.00 0.00 C ATOM 221 O GLY A 78 -1.108 4.405 26.901 1.00 0.00 O ATOM 0 H GLY A 78 -0.305 3.716 30.274 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -0.089 1.880 27.983 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -1.636 2.544 28.469 1.00 0.00 H new ATOM 225 N GLY A 79 0.848 4.663 27.977 1.00 0.00 N ATOM 226 CA GLY A 79 1.252 5.932 27.397 1.00 0.00 C ATOM 227 C GLY A 79 1.659 6.873 28.517 1.00 0.00 C ATOM 228 O GLY A 79 2.853 7.039 28.755 1.00 0.00 O ATOM 0 H GLY A 79 1.525 4.313 28.656 1.00 0.00 H new ATOM 0 HA2 GLY A 79 2.083 5.784 26.707 1.00 0.00 H new ATOM 0 HA3 GLY A 79 0.432 6.362 26.821 1.00 0.00 H new