USER MOD reduce.3.24.130724 H: found=0, std=0, add=66, rem=0, adj=1 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= -2.46! C(o=-2.5!,f=-5.4!) USER MOD Single : A 75 GLN : amide:sc= -1.06 X(o=-1.1,f=-1) USER MOD Single : A 77 HIS : no HD1:sc= -3.28! C(o=-3.3!,f=-4.4!) USER MOD ----------------------------------------------------------------- ATOM 87 N PRO A 68 1.650 -5.017 36.101 1.00 0.00 N ATOM 88 CA PRO A 68 0.808 -4.195 35.251 1.00 0.00 C ATOM 89 C PRO A 68 0.238 -5.053 34.110 1.00 0.00 C ATOM 90 O PRO A 68 0.740 -6.145 33.834 1.00 0.00 O ATOM 91 CB PRO A 68 1.743 -3.104 34.728 1.00 0.00 C ATOM 92 CG PRO A 68 3.144 -3.721 34.752 1.00 0.00 C ATOM 93 CD PRO A 68 3.005 -4.972 35.593 1.00 0.00 C ATOM 0 HA PRO A 68 -0.048 -3.766 35.771 1.00 0.00 H new ATOM 0 HB2 PRO A 68 1.465 -2.800 33.719 1.00 0.00 H new ATOM 0 HB3 PRO A 68 1.696 -2.213 35.354 1.00 0.00 H new ATOM 0 HG2 PRO A 68 3.488 -3.958 33.745 1.00 0.00 H new ATOM 0 HG3 PRO A 68 3.871 -3.033 35.184 1.00 0.00 H new ATOM 0 HD2 PRO A 68 3.219 -5.859 34.996 1.00 0.00 H new ATOM 0 HD3 PRO A 68 3.721 -4.961 36.415 1.00 0.00 H new ATOM 101 N HIS A 69 -0.757 -4.520 33.392 1.00 0.00 N ATOM 102 CA HIS A 69 -1.603 -5.289 32.486 1.00 0.00 C ATOM 103 C HIS A 69 -2.313 -6.446 33.220 1.00 0.00 C ATOM 104 O HIS A 69 -2.168 -6.620 34.425 1.00 0.00 O ATOM 105 CB HIS A 69 -0.849 -5.658 31.192 1.00 0.00 C ATOM 106 CG HIS A 69 -1.747 -6.266 30.147 1.00 0.00 C ATOM 107 ND1 HIS A 69 -1.560 -7.486 29.537 1.00 0.00 N ATOM 108 CD2 HIS A 69 -3.007 -5.831 29.836 1.00 0.00 C ATOM 109 CE1 HIS A 69 -2.691 -7.788 28.879 1.00 0.00 C ATOM 110 NE2 HIS A 69 -3.609 -6.828 29.078 1.00 0.00 N ATOM 0 H HIS A 69 -0.997 -3.529 33.428 1.00 0.00 H new ATOM 0 HA HIS A 69 -2.426 -4.665 32.138 1.00 0.00 H new ATOM 0 HB2 HIS A 69 -0.378 -4.764 30.784 1.00 0.00 H new ATOM 0 HB3 HIS A 69 -0.049 -6.359 31.430 1.00 0.00 H new ATOM 0 HD1 HIS A 69 -0.716 -8.057 29.578 1.00 0.00 H new ATOM 0 HD2 HIS A 69 -3.450 -4.890 30.125 1.00 0.00 H new ATOM 0 HE1 HIS A 69 -2.840 -8.673 28.278 1.00 0.00 H new ATOM 118 N GLY A 70 -3.235 -7.137 32.541 1.00 0.00 N ATOM 119 CA GLY A 70 -4.263 -7.914 33.219 1.00 0.00 C ATOM 120 C GLY A 70 -5.569 -8.068 32.457 1.00 0.00 C ATOM 121 O GLY A 70 -6.568 -8.377 33.099 1.00 0.00 O ATOM 0 H GLY A 70 -3.285 -7.170 31.523 1.00 0.00 H new ATOM 0 HA2 GLY A 70 -3.865 -8.907 33.430 1.00 0.00 H new ATOM 0 HA3 GLY A 70 -4.475 -7.445 34.180 1.00 0.00 H new ATOM 125 N GLY A 71 -5.632 -7.766 31.159 1.00 0.00 N ATOM 126 CA GLY A 71 -6.828 -7.929 30.339 1.00 0.00 C ATOM 127 C GLY A 71 -6.936 -6.790 29.337 1.00 0.00 C ATOM 128 O GLY A 71 -6.751 -7.006 28.146 1.00 0.00 O ATOM 0 H GLY A 71 -4.836 -7.394 30.641 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -6.790 -8.883 29.813 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -7.714 -7.950 30.974 1.00 0.00 H new ATOM 132 N GLY A 72 -7.215 -5.575 29.819 1.00 0.00 N ATOM 133 CA GLY A 72 -7.356 -4.418 28.930 1.00 0.00 C ATOM 134 C GLY A 72 -7.959 -3.177 29.588 1.00 0.00 C ATOM 135 O GLY A 72 -8.480 -2.317 28.890 1.00 0.00 O ATOM 0 H GLY A 72 -7.346 -5.368 30.809 1.00 0.00 H new ATOM 0 HA2 GLY A 72 -6.374 -4.161 28.532 1.00 0.00 H new ATOM 0 HA3 GLY A 72 -7.979 -4.702 28.082 1.00 0.00 H new ATOM 139 N TRP A 73 -7.944 -3.106 30.921 1.00 0.00 N ATOM 140 CA TRP A 73 -8.816 -2.228 31.707 1.00 0.00 C ATOM 141 C TRP A 73 -7.987 -1.377 32.682 1.00 0.00 C ATOM 142 O TRP A 73 -7.126 -0.635 32.224 1.00 0.00 O ATOM 143 CB TRP A 73 -9.914 -3.109 32.337 1.00 0.00 C ATOM 144 CG TRP A 73 -9.546 -4.513 32.662 1.00 0.00 C ATOM 145 CD1 TRP A 73 -8.377 -4.913 33.192 1.00 0.00 C ATOM 146 CD2 TRP A 73 -10.322 -5.720 32.406 1.00 0.00 C ATOM 147 NE1 TRP A 73 -8.369 -6.278 33.244 1.00 0.00 N ATOM 148 CE2 TRP A 73 -9.541 -6.840 32.793 1.00 0.00 C ATOM 149 CE3 TRP A 73 -11.598 -5.979 31.871 1.00 0.00 C ATOM 150 CZ2 TRP A 73 -9.990 -8.160 32.654 1.00 0.00 C ATOM 151 CZ3 TRP A 73 -12.070 -7.298 31.728 1.00 0.00 C ATOM 152 CH2 TRP A 73 -11.269 -8.387 32.119 1.00 0.00 C ATOM 0 H TRP A 73 -7.315 -3.667 31.495 1.00 0.00 H new ATOM 0 HA TRP A 73 -9.326 -1.484 31.095 1.00 0.00 H new ATOM 0 HB2 TRP A 73 -10.252 -2.626 33.254 1.00 0.00 H new ATOM 0 HB3 TRP A 73 -10.764 -3.130 31.656 1.00 0.00 H new ATOM 0 HD1 TRP A 73 -7.579 -4.264 33.521 1.00 0.00 H new ATOM 0 HE1 TRP A 73 -7.576 -6.824 33.582 1.00 0.00 H new ATOM 0 HE3 TRP A 73 -12.224 -5.154 31.566 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 -9.364 -8.988 32.953 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 -13.052 -7.475 31.316 1.00 0.00 H new ATOM 0 HH2 TRP A 73 -11.637 -9.396 32.008 1.00 0.00 H new ATOM 163 N GLY A 74 -8.186 -1.505 34.000 1.00 0.00 N ATOM 164 CA GLY A 74 -7.467 -0.719 35.010 1.00 0.00 C ATOM 165 C GLY A 74 -6.220 -1.403 35.575 1.00 0.00 C ATOM 166 O GLY A 74 -5.525 -0.818 36.396 1.00 0.00 O ATOM 0 H GLY A 74 -8.856 -2.163 34.398 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -7.175 0.235 34.570 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -8.148 -0.496 35.832 1.00 0.00 H new ATOM 170 N GLN A 75 -5.955 -2.644 35.161 1.00 0.00 N ATOM 171 CA GLN A 75 -4.735 -3.382 35.431 1.00 0.00 C ATOM 172 C GLN A 75 -3.583 -2.870 34.540 1.00 0.00 C ATOM 173 O GLN A 75 -2.469 -2.691 35.033 1.00 0.00 O ATOM 174 CB GLN A 75 -5.001 -4.879 35.225 1.00 0.00 C ATOM 175 CG GLN A 75 -5.760 -5.588 36.353 1.00 0.00 C ATOM 176 CD GLN A 75 -7.044 -4.883 36.777 1.00 0.00 C ATOM 177 OE1 GLN A 75 -7.054 -4.028 37.645 1.00 0.00 O ATOM 178 NE2 GLN A 75 -8.156 -5.154 36.119 1.00 0.00 N ATOM 0 H GLN A 75 -6.620 -3.180 34.603 1.00 0.00 H new ATOM 0 HA GLN A 75 -4.427 -3.226 36.465 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -5.564 -5.004 34.300 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -4.044 -5.382 35.086 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -6.003 -6.601 36.032 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -5.104 -5.676 37.219 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -8.157 -5.868 35.391 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -9.015 -4.649 36.339 1.00 0.00 H new ATOM 187 N PRO A 76 -3.785 -2.659 33.220 1.00 0.00 N ATOM 188 CA PRO A 76 -2.947 -1.750 32.444 1.00 0.00 C ATOM 189 C PRO A 76 -3.340 -0.296 32.773 1.00 0.00 C ATOM 190 O PRO A 76 -4.018 -0.046 33.764 1.00 0.00 O ATOM 191 CB PRO A 76 -3.190 -2.149 30.988 1.00 0.00 C ATOM 192 CG PRO A 76 -4.656 -2.571 30.985 1.00 0.00 C ATOM 193 CD PRO A 76 -4.906 -3.099 32.398 1.00 0.00 C ATOM 0 HA PRO A 76 -1.882 -1.814 32.667 1.00 0.00 H new ATOM 0 HB2 PRO A 76 -3.008 -1.318 30.307 1.00 0.00 H new ATOM 0 HB3 PRO A 76 -2.535 -2.964 30.679 1.00 0.00 H new ATOM 0 HG2 PRO A 76 -5.310 -1.730 30.754 1.00 0.00 H new ATOM 0 HG3 PRO A 76 -4.846 -3.339 30.235 1.00 0.00 H new ATOM 0 HD2 PRO A 76 -5.847 -2.716 32.792 1.00 0.00 H new ATOM 0 HD3 PRO A 76 -4.980 -4.186 32.396 1.00 0.00 H new ATOM 201 N HIS A 77 -2.910 0.665 31.949 1.00 0.00 N ATOM 202 CA HIS A 77 -2.783 2.076 32.301 1.00 0.00 C ATOM 203 C HIS A 77 -1.669 2.272 33.344 1.00 0.00 C ATOM 204 O HIS A 77 -0.980 1.317 33.709 1.00 0.00 O ATOM 205 CB HIS A 77 -4.145 2.738 32.593 1.00 0.00 C ATOM 206 CG HIS A 77 -4.064 4.237 32.699 1.00 0.00 C ATOM 207 ND1 HIS A 77 -4.549 4.988 33.746 1.00 0.00 N ATOM 208 CD2 HIS A 77 -3.303 5.060 31.910 1.00 0.00 C ATOM 209 CE1 HIS A 77 -4.089 6.239 33.596 1.00 0.00 C ATOM 210 NE2 HIS A 77 -3.295 6.310 32.517 1.00 0.00 N ATOM 0 H HIS A 77 -2.632 0.471 30.987 1.00 0.00 H new ATOM 0 HA HIS A 77 -2.443 2.643 31.435 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -4.847 2.473 31.803 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -4.546 2.335 33.523 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -2.804 4.789 30.991 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -4.323 7.067 34.248 1.00 0.00 H new ATOM 0 HE2 HIS A 77 -2.780 7.131 32.200 1.00 0.00 H new ATOM 218 N GLY A 78 -1.358 3.533 33.668 1.00 0.00 N ATOM 219 CA GLY A 78 -0.067 3.937 34.211 1.00 0.00 C ATOM 220 C GLY A 78 0.460 5.276 33.703 1.00 0.00 C ATOM 221 O GLY A 78 1.636 5.539 33.913 1.00 0.00 O ATOM 0 H GLY A 78 -2.010 4.309 33.556 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -0.146 3.984 35.297 1.00 0.00 H new ATOM 0 HA3 GLY A 78 0.665 3.164 33.978 1.00 0.00 H new ATOM 225 N GLY A 79 -0.316 6.085 32.976 1.00 0.00 N ATOM 226 CA GLY A 79 0.076 7.424 32.550 1.00 0.00 C ATOM 227 C GLY A 79 -0.411 7.694 31.135 1.00 0.00 C ATOM 228 O GLY A 79 -1.390 8.406 30.949 1.00 0.00 O ATOM 0 H GLY A 79 -1.250 5.819 32.663 1.00 0.00 H new ATOM 0 HA2 GLY A 79 -0.340 8.166 33.232 1.00 0.00 H new ATOM 0 HA3 GLY A 79 1.161 7.523 32.593 1.00 0.00 H new