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= -2.64! C(o=-2.6!,f=-4.7!) USER MOD Single : A 75 GLN : amide:sc= 0.523 K(o=0.52,f=-0.54) USER MOD Single : A 77 HIS : no HD1:sc= -2.77! C(o=-2.8!,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 87 N PRO A 68 1.300 -5.078 35.979 1.00 0.00 N ATOM 88 CA PRO A 68 0.322 -4.415 35.138 1.00 0.00 C ATOM 89 C PRO A 68 -0.178 -5.399 34.070 1.00 0.00 C ATOM 90 O PRO A 68 0.371 -6.486 33.891 1.00 0.00 O ATOM 91 CB PRO A 68 1.088 -3.253 34.520 1.00 0.00 C ATOM 92 CG PRO A 68 2.490 -3.825 34.312 1.00 0.00 C ATOM 93 CD PRO A 68 2.607 -4.924 35.361 1.00 0.00 C ATOM 0 HA PRO A 68 -0.560 -4.069 35.677 1.00 0.00 H new ATOM 0 HB2 PRO A 68 0.641 -2.932 33.579 1.00 0.00 H new ATOM 0 HB3 PRO A 68 1.102 -2.385 35.179 1.00 0.00 H new ATOM 0 HG2 PRO A 68 2.612 -4.222 33.304 1.00 0.00 H new ATOM 0 HG3 PRO A 68 3.256 -3.061 34.449 1.00 0.00 H new ATOM 0 HD2 PRO A 68 2.927 -5.860 34.902 1.00 0.00 H new ATOM 0 HD3 PRO A 68 3.356 -4.663 36.108 1.00 0.00 H new ATOM 101 N HIS A 69 -1.188 -4.980 33.308 1.00 0.00 N ATOM 102 CA HIS A 69 -2.007 -5.850 32.471 1.00 0.00 C ATOM 103 C HIS A 69 -2.685 -6.970 33.289 1.00 0.00 C ATOM 104 O HIS A 69 -2.511 -7.061 34.502 1.00 0.00 O ATOM 105 CB HIS A 69 -1.256 -6.298 31.205 1.00 0.00 C ATOM 106 CG HIS A 69 -2.164 -6.979 30.215 1.00 0.00 C ATOM 107 ND1 HIS A 69 -1.967 -8.233 29.682 1.00 0.00 N ATOM 108 CD2 HIS A 69 -3.446 -6.594 29.918 1.00 0.00 C ATOM 109 CE1 HIS A 69 -3.111 -8.604 29.083 1.00 0.00 C ATOM 110 NE2 HIS A 69 -4.047 -7.658 29.256 1.00 0.00 N ATOM 0 H HIS A 69 -1.465 -4.000 33.256 1.00 0.00 H new ATOM 0 HA HIS A 69 -2.846 -5.272 32.085 1.00 0.00 H new ATOM 0 HB2 HIS A 69 -0.793 -5.431 30.734 1.00 0.00 H new ATOM 0 HB3 HIS A 69 -0.451 -6.978 31.484 1.00 0.00 H new ATOM 0 HD2 HIS A 69 -3.902 -5.644 30.154 1.00 0.00 H new ATOM 0 HE1 HIS A 69 -3.256 -9.527 28.542 1.00 0.00 H new ATOM 0 HE2 HIS A 69 -5.021 -7.710 28.957 1.00 0.00 H new ATOM 118 N GLY A 70 -3.626 -7.700 32.680 1.00 0.00 N ATOM 119 CA GLY A 70 -4.688 -8.358 33.428 1.00 0.00 C ATOM 120 C GLY A 70 -6.033 -8.427 32.719 1.00 0.00 C ATOM 121 O GLY A 70 -7.018 -8.666 33.407 1.00 0.00 O ATOM 0 H GLY A 70 -3.669 -7.846 31.671 1.00 0.00 H new ATOM 0 HA2 GLY A 70 -4.368 -9.373 33.666 1.00 0.00 H new ATOM 0 HA3 GLY A 70 -4.821 -7.835 34.375 1.00 0.00 H new ATOM 125 N GLY A 71 -6.134 -8.139 31.419 1.00 0.00 N ATOM 126 CA GLY A 71 -7.380 -8.218 30.665 1.00 0.00 C ATOM 127 C GLY A 71 -7.480 -7.040 29.710 1.00 0.00 C ATOM 128 O GLY A 71 -7.197 -7.187 28.528 1.00 0.00 O ATOM 0 H GLY A 71 -5.338 -7.840 30.855 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -7.420 -9.154 30.108 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -8.230 -8.217 31.348 1.00 0.00 H new ATOM 132 N GLY A 72 -7.856 -5.864 30.218 1.00 0.00 N ATOM 133 CA GLY A 72 -8.079 -4.703 29.352 1.00 0.00 C ATOM 134 C GLY A 72 -8.592 -3.465 30.083 1.00 0.00 C ATOM 135 O GLY A 72 -9.187 -2.595 29.458 1.00 0.00 O ATOM 0 H GLY A 72 -8.011 -5.691 31.211 1.00 0.00 H new ATOM 0 HA2 GLY A 72 -7.144 -4.453 28.850 1.00 0.00 H new ATOM 0 HA3 GLY A 72 -8.794 -4.975 28.576 1.00 0.00 H new ATOM 139 N TRP A 73 -8.421 -3.399 31.405 1.00 0.00 N ATOM 140 CA TRP A 73 -9.113 -2.451 32.275 1.00 0.00 C ATOM 141 C TRP A 73 -8.083 -1.711 33.132 1.00 0.00 C ATOM 142 O TRP A 73 -7.071 -1.269 32.604 1.00 0.00 O ATOM 143 CB TRP A 73 -10.190 -3.236 33.048 1.00 0.00 C ATOM 144 CG TRP A 73 -9.852 -4.643 33.376 1.00 0.00 C ATOM 145 CD1 TRP A 73 -8.713 -5.067 33.949 1.00 0.00 C ATOM 146 CD2 TRP A 73 -10.623 -5.831 33.053 1.00 0.00 C ATOM 147 NE1 TRP A 73 -8.679 -6.434 33.876 1.00 0.00 N ATOM 148 CE2 TRP A 73 -9.845 -6.971 33.378 1.00 0.00 C ATOM 149 CE3 TRP A 73 -11.893 -6.046 32.493 1.00 0.00 C ATOM 150 CZ2 TRP A 73 -10.298 -8.277 33.141 1.00 0.00 C ATOM 151 CZ3 TRP A 73 -12.367 -7.350 32.255 1.00 0.00 C ATOM 152 CH2 TRP A 73 -11.571 -8.465 32.577 1.00 0.00 C ATOM 0 H TRP A 73 -7.784 -4.016 31.909 1.00 0.00 H new ATOM 0 HA TRP A 73 -9.635 -1.664 31.731 1.00 0.00 H new ATOM 0 HB2 TRP A 73 -10.402 -2.707 33.977 1.00 0.00 H new ATOM 0 HB3 TRP A 73 -11.109 -3.230 32.461 1.00 0.00 H new ATOM 0 HD1 TRP A 73 -7.955 -4.438 34.391 1.00 0.00 H new ATOM 0 HE1 TRP A 73 -7.876 -6.995 34.160 1.00 0.00 H new ATOM 0 HE3 TRP A 73 -12.514 -5.199 32.242 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 -9.677 -9.126 33.388 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 -13.346 -7.495 31.823 1.00 0.00 H new ATOM 0 HH2 TRP A 73 -11.938 -9.464 32.391 1.00 0.00 H new ATOM 163 N GLY A 74 -8.304 -1.584 34.442 1.00 0.00 N ATOM 164 CA GLY A 74 -7.441 -0.807 35.338 1.00 0.00 C ATOM 165 C GLY A 74 -6.150 -1.517 35.755 1.00 0.00 C ATOM 166 O GLY A 74 -5.420 -1.003 36.592 1.00 0.00 O ATOM 0 H GLY A 74 -9.094 -2.021 34.916 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -7.182 0.131 34.848 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -8.006 -0.553 36.235 1.00 0.00 H new ATOM 170 N GLN A 75 -5.906 -2.723 35.243 1.00 0.00 N ATOM 171 CA GLN A 75 -4.709 -3.504 35.404 1.00 0.00 C ATOM 172 C GLN A 75 -3.634 -3.035 34.408 1.00 0.00 C ATOM 173 O GLN A 75 -2.503 -2.779 34.812 1.00 0.00 O ATOM 174 CB GLN A 75 -5.093 -4.986 35.201 1.00 0.00 C ATOM 175 CG GLN A 75 -5.410 -5.726 36.507 1.00 0.00 C ATOM 176 CD GLN A 75 -4.243 -5.557 37.466 1.00 0.00 C ATOM 177 OE1 GLN A 75 -4.387 -5.023 38.556 1.00 0.00 O ATOM 178 NE2 GLN A 75 -3.050 -5.858 36.993 1.00 0.00 N ATOM 0 H GLN A 75 -6.597 -3.202 34.666 1.00 0.00 H new ATOM 0 HA GLN A 75 -4.282 -3.379 36.399 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -5.960 -5.040 34.543 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -4.275 -5.498 34.693 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -6.323 -5.331 36.952 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -5.584 -6.783 36.308 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -2.961 -6.303 36.080 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -2.216 -5.645 37.540 1.00 0.00 H new ATOM 187 N PRO A 76 -3.906 -2.970 33.090 1.00 0.00 N ATOM 188 CA PRO A 76 -3.112 -2.167 32.163 1.00 0.00 C ATOM 189 C PRO A 76 -3.403 -0.665 32.374 1.00 0.00 C ATOM 190 O PRO A 76 -4.085 -0.288 33.323 1.00 0.00 O ATOM 191 CB PRO A 76 -3.484 -2.698 30.772 1.00 0.00 C ATOM 192 CG PRO A 76 -4.932 -3.155 30.943 1.00 0.00 C ATOM 193 CD PRO A 76 -4.979 -3.649 32.387 1.00 0.00 C ATOM 0 HA PRO A 76 -2.036 -2.252 32.312 1.00 0.00 H new ATOM 0 HB2 PRO A 76 -3.394 -1.924 30.009 1.00 0.00 H new ATOM 0 HB3 PRO A 76 -2.836 -3.521 30.469 1.00 0.00 H new ATOM 0 HG2 PRO A 76 -5.634 -2.338 30.775 1.00 0.00 H new ATOM 0 HG3 PRO A 76 -5.189 -3.946 30.239 1.00 0.00 H new ATOM 0 HD2 PRO A 76 -5.944 -3.425 32.842 1.00 0.00 H new ATOM 0 HD3 PRO A 76 -4.849 -4.730 32.432 1.00 0.00 H new ATOM 201 N HIS A 77 -2.891 0.200 31.487 1.00 0.00 N ATOM 202 CA HIS A 77 -2.822 1.646 31.686 1.00 0.00 C ATOM 203 C HIS A 77 -1.773 1.981 32.755 1.00 0.00 C ATOM 204 O HIS A 77 -0.883 1.171 32.995 1.00 0.00 O ATOM 205 CB HIS A 77 -4.208 2.319 31.827 1.00 0.00 C ATOM 206 CG HIS A 77 -4.163 3.824 31.715 1.00 0.00 C ATOM 207 ND1 HIS A 77 -4.819 4.719 32.534 1.00 0.00 N ATOM 208 CD2 HIS A 77 -3.290 4.537 30.937 1.00 0.00 C ATOM 209 CE1 HIS A 77 -4.362 5.950 32.241 1.00 0.00 C ATOM 210 NE2 HIS A 77 -3.405 5.877 31.297 1.00 0.00 N ATOM 0 H HIS A 77 -2.505 -0.098 30.591 1.00 0.00 H new ATOM 0 HA HIS A 77 -2.458 2.117 30.773 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -4.874 1.926 31.059 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -4.638 2.047 32.791 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -2.632 4.133 30.182 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -4.712 6.864 32.697 1.00 0.00 H new ATOM 0 HE2 HIS A 77 -2.866 6.656 30.918 1.00 0.00 H new ATOM 218 N GLY A 78 -1.728 3.224 33.240 1.00 0.00 N ATOM 219 CA GLY A 78 -0.626 3.730 34.038 1.00 0.00 C ATOM 220 C GLY A 78 -0.619 5.255 34.117 1.00 0.00 C ATOM 221 O GLY A 78 -0.440 5.792 35.202 1.00 0.00 O ATOM 0 H GLY A 78 -2.467 3.909 33.084 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -0.690 3.317 35.045 1.00 0.00 H new ATOM 0 HA3 GLY A 78 0.316 3.386 33.611 1.00 0.00 H new ATOM 225 N GLY A 79 -0.806 5.953 32.989 1.00 0.00 N ATOM 226 CA GLY A 79 -0.761 7.417 32.934 1.00 0.00 C ATOM 227 C GLY A 79 -0.326 7.992 31.581 1.00 0.00 C ATOM 228 O GLY A 79 -0.349 9.209 31.403 1.00 0.00 O ATOM 0 H GLY A 79 -0.993 5.515 32.087 1.00 0.00 H new ATOM 0 HA2 GLY A 79 -1.749 7.807 33.179 1.00 0.00 H new ATOM 0 HA3 GLY A 79 -0.077 7.775 33.703 1.00 0.00 H new