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= -1.22 X(o=-1.2,f=-1.6) USER MOD Single : A 75 GLN : amide:sc= -2.22 K(o=-2.2,f=-6.8!) USER MOD Single : A 77 HIS : no HE2:sc= -0.779 K(o=-0.78,f=-2.1) USER MOD ----------------------------------------------------------------- ATOM 87 N PRO A 68 2.131 -5.983 35.219 1.00 0.00 N ATOM 88 CA PRO A 68 1.863 -5.835 33.803 1.00 0.00 C ATOM 89 C PRO A 68 0.543 -6.504 33.417 1.00 0.00 C ATOM 90 O PRO A 68 0.281 -7.614 33.873 1.00 0.00 O ATOM 91 CB PRO A 68 3.056 -6.478 33.102 1.00 0.00 C ATOM 92 CG PRO A 68 3.611 -7.456 34.119 1.00 0.00 C ATOM 93 CD PRO A 68 3.339 -6.756 35.442 1.00 0.00 C ATOM 0 HA PRO A 68 1.750 -4.790 33.514 1.00 0.00 H new ATOM 0 HB2 PRO A 68 2.752 -6.986 32.187 1.00 0.00 H new ATOM 0 HB3 PRO A 68 3.800 -5.733 32.821 1.00 0.00 H new ATOM 0 HG2 PRO A 68 3.113 -8.424 34.063 1.00 0.00 H new ATOM 0 HG3 PRO A 68 4.675 -7.636 33.968 1.00 0.00 H new ATOM 0 HD2 PRO A 68 3.203 -7.476 36.249 1.00 0.00 H new ATOM 0 HD3 PRO A 68 4.172 -6.113 35.726 1.00 0.00 H new ATOM 101 N HIS A 69 -0.266 -5.882 32.543 1.00 0.00 N ATOM 102 CA HIS A 69 -1.561 -6.401 32.101 1.00 0.00 C ATOM 103 C HIS A 69 -2.628 -6.311 33.194 1.00 0.00 C ATOM 104 O HIS A 69 -3.666 -5.679 32.967 1.00 0.00 O ATOM 105 CB HIS A 69 -1.462 -7.789 31.445 1.00 0.00 C ATOM 106 CG HIS A 69 -2.686 -8.181 30.656 1.00 0.00 C ATOM 107 ND1 HIS A 69 -2.944 -9.440 30.161 1.00 0.00 N ATOM 108 CD2 HIS A 69 -3.734 -7.372 30.300 1.00 0.00 C ATOM 109 CE1 HIS A 69 -4.122 -9.390 29.516 1.00 0.00 C ATOM 110 NE2 HIS A 69 -4.633 -8.152 29.575 1.00 0.00 N ATOM 0 H HIS A 69 -0.028 -4.986 32.118 1.00 0.00 H new ATOM 0 HA HIS A 69 -1.901 -5.740 31.304 1.00 0.00 H new ATOM 0 HB2 HIS A 69 -0.595 -7.807 30.785 1.00 0.00 H new ATOM 0 HB3 HIS A 69 -1.287 -8.535 32.220 1.00 0.00 H new ATOM 0 HD1 HIS A 69 -2.349 -10.262 30.265 1.00 0.00 H new ATOM 0 HD2 HIS A 69 -3.843 -6.324 30.537 1.00 0.00 H new ATOM 0 HE1 HIS A 69 -4.590 -10.228 29.021 1.00 0.00 H new ATOM 118 N GLY A 70 -2.373 -6.853 34.383 1.00 0.00 N ATOM 119 CA GLY A 70 -3.073 -6.538 35.620 1.00 0.00 C ATOM 120 C GLY A 70 -4.500 -7.091 35.717 1.00 0.00 C ATOM 121 O GLY A 70 -4.985 -7.282 36.824 1.00 0.00 O ATOM 0 H GLY A 70 -1.642 -7.552 34.513 1.00 0.00 H new ATOM 0 HA2 GLY A 70 -2.492 -6.925 36.457 1.00 0.00 H new ATOM 0 HA3 GLY A 70 -3.111 -5.454 35.732 1.00 0.00 H new ATOM 125 N GLY A 71 -5.176 -7.327 34.591 1.00 0.00 N ATOM 126 CA GLY A 71 -6.595 -7.649 34.512 1.00 0.00 C ATOM 127 C GLY A 71 -7.242 -7.228 33.187 1.00 0.00 C ATOM 128 O GLY A 71 -8.384 -7.605 32.950 1.00 0.00 O ATOM 0 H GLY A 71 -4.729 -7.297 33.675 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -6.724 -8.723 34.646 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -7.117 -7.160 35.334 1.00 0.00 H new ATOM 132 N GLY A 72 -6.539 -6.504 32.302 1.00 0.00 N ATOM 133 CA GLY A 72 -7.001 -6.322 30.916 1.00 0.00 C ATOM 134 C GLY A 72 -7.803 -5.046 30.714 1.00 0.00 C ATOM 135 O GLY A 72 -8.818 -5.035 30.027 1.00 0.00 O ATOM 0 H GLY A 72 -5.657 -6.039 32.518 1.00 0.00 H new ATOM 0 HA2 GLY A 72 -6.138 -6.310 30.251 1.00 0.00 H new ATOM 0 HA3 GLY A 72 -7.613 -7.177 30.629 1.00 0.00 H new ATOM 139 N TRP A 73 -7.348 -3.972 31.352 1.00 0.00 N ATOM 140 CA TRP A 73 -8.140 -2.788 31.625 1.00 0.00 C ATOM 141 C TRP A 73 -7.302 -1.518 31.420 1.00 0.00 C ATOM 142 O TRP A 73 -6.916 -1.227 30.297 1.00 0.00 O ATOM 143 CB TRP A 73 -8.711 -2.970 33.038 1.00 0.00 C ATOM 144 CG TRP A 73 -7.809 -3.506 34.098 1.00 0.00 C ATOM 145 CD1 TRP A 73 -6.466 -3.433 34.123 1.00 0.00 C ATOM 146 CD2 TRP A 73 -8.190 -4.245 35.290 1.00 0.00 C ATOM 147 NE1 TRP A 73 -6.004 -4.024 35.265 1.00 0.00 N ATOM 148 CE2 TRP A 73 -7.026 -4.489 36.067 1.00 0.00 C ATOM 149 CE3 TRP A 73 -9.408 -4.753 35.767 1.00 0.00 C ATOM 150 CZ2 TRP A 73 -7.083 -5.131 37.312 1.00 0.00 C ATOM 151 CZ3 TRP A 73 -9.482 -5.422 37.005 1.00 0.00 C ATOM 152 CH2 TRP A 73 -8.322 -5.597 37.784 1.00 0.00 C ATOM 0 H TRP A 73 -6.392 -3.904 31.701 1.00 0.00 H new ATOM 0 HA TRP A 73 -8.972 -2.663 30.932 1.00 0.00 H new ATOM 0 HB2 TRP A 73 -9.082 -2.002 33.375 1.00 0.00 H new ATOM 0 HB3 TRP A 73 -9.572 -3.634 32.966 1.00 0.00 H new ATOM 0 HD1 TRP A 73 -5.850 -2.979 33.361 1.00 0.00 H new ATOM 0 HE1 TRP A 73 -5.015 -4.112 35.498 1.00 0.00 H new ATOM 0 HE3 TRP A 73 -10.303 -4.629 35.176 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 -6.187 -5.266 37.900 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 -10.430 -5.801 37.357 1.00 0.00 H new ATOM 0 HH2 TRP A 73 -8.384 -6.089 38.743 1.00 0.00 H new ATOM 163 N GLY A 74 -6.954 -0.788 32.487 1.00 0.00 N ATOM 164 CA GLY A 74 -6.303 0.523 32.419 1.00 0.00 C ATOM 165 C GLY A 74 -4.864 0.500 32.928 1.00 0.00 C ATOM 166 O GLY A 74 -4.189 1.524 32.929 1.00 0.00 O ATOM 0 H GLY A 74 -7.122 -1.101 33.443 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -6.312 0.874 31.387 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -6.879 1.240 33.005 1.00 0.00 H new ATOM 170 N GLN A 75 -4.377 -0.659 33.374 1.00 0.00 N ATOM 171 CA GLN A 75 -2.987 -0.976 33.542 1.00 0.00 C ATOM 172 C GLN A 75 -2.300 -0.879 32.166 1.00 0.00 C ATOM 173 O GLN A 75 -1.451 -0.004 32.000 1.00 0.00 O ATOM 174 CB GLN A 75 -2.928 -2.343 34.275 1.00 0.00 C ATOM 175 CG GLN A 75 -1.797 -3.302 33.907 1.00 0.00 C ATOM 176 CD GLN A 75 -0.444 -2.656 33.748 1.00 0.00 C ATOM 177 OE1 GLN A 75 0.340 -3.053 32.893 1.00 0.00 O ATOM 178 NE2 GLN A 75 -0.234 -1.597 34.488 1.00 0.00 N ATOM 0 H GLN A 75 -4.987 -1.433 33.637 1.00 0.00 H new ATOM 0 HA GLN A 75 -2.424 -0.282 34.167 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -2.865 -2.146 35.345 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -3.873 -2.857 34.100 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -1.728 -4.072 34.676 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -2.055 -3.805 32.975 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -0.925 -1.316 35.184 1.00 0.00 H new ATOM 0 HE22 GLN A 75 0.620 -1.053 34.369 1.00 0.00 H new ATOM 187 N PRO A 76 -2.648 -1.744 31.198 1.00 0.00 N ATOM 188 CA PRO A 76 -1.827 -2.028 30.033 1.00 0.00 C ATOM 189 C PRO A 76 -1.941 -0.913 28.976 1.00 0.00 C ATOM 190 O PRO A 76 -2.499 -1.149 27.907 1.00 0.00 O ATOM 191 CB PRO A 76 -2.360 -3.386 29.555 1.00 0.00 C ATOM 192 CG PRO A 76 -3.851 -3.335 29.878 1.00 0.00 C ATOM 193 CD PRO A 76 -3.835 -2.588 31.190 1.00 0.00 C ATOM 0 HA PRO A 76 -0.759 -2.065 30.245 1.00 0.00 H new ATOM 0 HB2 PRO A 76 -2.188 -3.529 28.488 1.00 0.00 H new ATOM 0 HB3 PRO A 76 -1.868 -4.211 30.070 1.00 0.00 H new ATOM 0 HG2 PRO A 76 -4.421 -2.810 29.112 1.00 0.00 H new ATOM 0 HG3 PRO A 76 -4.286 -4.330 29.975 1.00 0.00 H new ATOM 0 HD2 PRO A 76 -4.736 -1.984 31.298 1.00 0.00 H new ATOM 0 HD3 PRO A 76 -3.816 -3.285 32.028 1.00 0.00 H new ATOM 201 N HIS A 77 -1.400 0.283 29.248 1.00 0.00 N ATOM 202 CA HIS A 77 -1.735 1.537 28.576 1.00 0.00 C ATOM 203 C HIS A 77 -3.130 2.013 28.978 1.00 0.00 C ATOM 204 O HIS A 77 -4.147 1.536 28.492 1.00 0.00 O ATOM 205 CB HIS A 77 -1.482 1.595 27.060 1.00 0.00 C ATOM 206 CG HIS A 77 -2.004 2.873 26.450 1.00 0.00 C ATOM 207 ND1 HIS A 77 -3.041 2.950 25.547 1.00 0.00 N ATOM 208 CD2 HIS A 77 -1.674 4.154 26.810 1.00 0.00 C ATOM 209 CE1 HIS A 77 -3.320 4.249 25.355 1.00 0.00 C ATOM 210 NE2 HIS A 77 -2.523 5.012 26.119 1.00 0.00 N ATOM 0 H HIS A 77 -0.690 0.403 29.971 1.00 0.00 H new ATOM 0 HA HIS A 77 -1.003 2.254 28.947 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -0.412 1.511 26.867 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -1.960 0.742 26.579 1.00 0.00 H new ATOM 0 HD1 HIS A 77 -3.512 2.162 25.104 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -0.898 4.444 27.503 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -4.077 4.626 24.683 1.00 0.00 H new ATOM 218 N GLY A 78 -3.140 2.999 29.873 1.00 0.00 N ATOM 219 CA GLY A 78 -4.324 3.605 30.444 1.00 0.00 C ATOM 220 C GLY A 78 -4.573 5.033 29.980 1.00 0.00 C ATOM 221 O GLY A 78 -5.251 5.740 30.712 1.00 0.00 O ATOM 0 H GLY A 78 -2.278 3.411 30.231 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -5.191 2.995 30.190 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -4.236 3.597 31.530 1.00 0.00 H new ATOM 225 N GLY A 79 -3.978 5.502 28.875 1.00 0.00 N ATOM 226 CA GLY A 79 -4.273 6.820 28.300 1.00 0.00 C ATOM 227 C GLY A 79 -3.053 7.647 27.883 1.00 0.00 C ATOM 228 O GLY A 79 -3.231 8.624 27.164 1.00 0.00 O ATOM 0 H GLY A 79 -3.277 4.976 28.354 1.00 0.00 H new ATOM 0 HA2 GLY A 79 -4.911 6.681 27.427 1.00 0.00 H new ATOM 0 HA3 GLY A 79 -4.847 7.394 29.027 1.00 0.00 H new