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 HD1:sc= -0.43 X(o=-0.43,f=-0.029) USER MOD Single : A 75 GLN : amide:sc= -1.3 K(o=-1.3,f=-2.9) USER MOD Single : A 77 HIS : no HE2:sc= -0.971 X(o=-0.97,f=-0.81) USER MOD ----------------------------------------------------------------- ATOM 87 N PRO A 68 1.819 -5.031 35.390 1.00 0.00 N ATOM 88 CA PRO A 68 1.614 -4.408 34.094 1.00 0.00 C ATOM 89 C PRO A 68 0.693 -5.293 33.248 1.00 0.00 C ATOM 90 O PRO A 68 0.687 -6.512 33.390 1.00 0.00 O ATOM 91 CB PRO A 68 2.997 -4.260 33.450 1.00 0.00 C ATOM 92 CG PRO A 68 3.947 -5.115 34.295 1.00 0.00 C ATOM 93 CD PRO A 68 3.092 -5.717 35.393 1.00 0.00 C ATOM 0 HA PRO A 68 1.139 -3.431 34.180 1.00 0.00 H new ATOM 0 HB2 PRO A 68 2.984 -4.599 32.414 1.00 0.00 H new ATOM 0 HB3 PRO A 68 3.314 -3.217 33.441 1.00 0.00 H new ATOM 0 HG2 PRO A 68 4.414 -5.893 33.692 1.00 0.00 H new ATOM 0 HG3 PRO A 68 4.751 -4.510 34.713 1.00 0.00 H new ATOM 0 HD2 PRO A 68 2.951 -6.785 35.225 1.00 0.00 H new ATOM 0 HD3 PRO A 68 3.582 -5.609 36.361 1.00 0.00 H new ATOM 101 N HIS A 69 -0.068 -4.660 32.355 1.00 0.00 N ATOM 102 CA HIS A 69 -1.010 -5.272 31.420 1.00 0.00 C ATOM 103 C HIS A 69 -1.817 -6.456 31.981 1.00 0.00 C ATOM 104 O HIS A 69 -2.123 -7.419 31.284 1.00 0.00 O ATOM 105 CB HIS A 69 -0.358 -5.555 30.059 1.00 0.00 C ATOM 106 CG HIS A 69 -1.354 -5.642 28.920 1.00 0.00 C ATOM 107 ND1 HIS A 69 -1.040 -5.858 27.598 1.00 0.00 N ATOM 108 CD2 HIS A 69 -2.722 -5.543 29.000 1.00 0.00 C ATOM 109 CE1 HIS A 69 -2.188 -5.878 26.902 1.00 0.00 C ATOM 110 NE2 HIS A 69 -3.238 -5.660 27.712 1.00 0.00 N ATOM 0 H HIS A 69 -0.041 -3.645 32.260 1.00 0.00 H new ATOM 0 HA HIS A 69 -1.779 -4.517 31.254 1.00 0.00 H new ATOM 0 HB2 HIS A 69 0.365 -4.769 29.840 1.00 0.00 H new ATOM 0 HB3 HIS A 69 0.197 -6.491 30.118 1.00 0.00 H new ATOM 0 HD2 HIS A 69 -3.296 -5.400 29.903 1.00 0.00 H new ATOM 0 HE1 HIS A 69 -2.258 -6.046 25.837 1.00 0.00 H new ATOM 0 HE2 HIS A 69 -4.218 -5.593 27.438 1.00 0.00 H new ATOM 118 N GLY A 70 -2.277 -6.319 33.221 1.00 0.00 N ATOM 119 CA GLY A 70 -3.119 -7.256 33.952 1.00 0.00 C ATOM 120 C GLY A 70 -4.538 -7.446 33.439 1.00 0.00 C ATOM 121 O GLY A 70 -5.450 -7.449 34.260 1.00 0.00 O ATOM 0 H GLY A 70 -2.055 -5.494 33.778 1.00 0.00 H new ATOM 0 HA2 GLY A 70 -2.625 -8.228 33.953 1.00 0.00 H new ATOM 0 HA3 GLY A 70 -3.174 -6.926 34.989 1.00 0.00 H new ATOM 125 N GLY A 71 -4.754 -7.541 32.132 1.00 0.00 N ATOM 126 CA GLY A 71 -5.990 -8.010 31.515 1.00 0.00 C ATOM 127 C GLY A 71 -6.604 -7.015 30.535 1.00 0.00 C ATOM 128 O GLY A 71 -7.347 -7.436 29.657 1.00 0.00 O ATOM 0 H GLY A 71 -4.045 -7.283 31.446 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -5.792 -8.946 30.992 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -6.716 -8.230 32.298 1.00 0.00 H new ATOM 132 N GLY A 72 -6.260 -5.723 30.629 1.00 0.00 N ATOM 133 CA GLY A 72 -6.580 -4.764 29.561 1.00 0.00 C ATOM 134 C GLY A 72 -6.972 -3.365 30.032 1.00 0.00 C ATOM 135 O GLY A 72 -7.259 -2.507 29.204 1.00 0.00 O ATOM 0 H GLY A 72 -5.765 -5.320 31.425 1.00 0.00 H new ATOM 0 HA2 GLY A 72 -5.716 -4.678 28.902 1.00 0.00 H new ATOM 0 HA3 GLY A 72 -7.397 -5.170 28.964 1.00 0.00 H new ATOM 139 N TRP A 73 -6.978 -3.110 31.342 1.00 0.00 N ATOM 140 CA TRP A 73 -7.732 -1.996 31.939 1.00 0.00 C ATOM 141 C TRP A 73 -6.824 -1.123 32.818 1.00 0.00 C ATOM 142 O TRP A 73 -5.908 -0.497 32.295 1.00 0.00 O ATOM 143 CB TRP A 73 -8.959 -2.598 32.657 1.00 0.00 C ATOM 144 CG TRP A 73 -8.706 -3.961 33.201 1.00 0.00 C ATOM 145 CD1 TRP A 73 -7.620 -4.312 33.911 1.00 0.00 C ATOM 146 CD2 TRP A 73 -9.407 -5.199 32.900 1.00 0.00 C ATOM 147 NE1 TRP A 73 -7.533 -5.671 33.940 1.00 0.00 N ATOM 148 CE2 TRP A 73 -8.655 -6.285 33.427 1.00 0.00 C ATOM 149 CE3 TRP A 73 -10.589 -5.504 32.208 1.00 0.00 C ATOM 150 CZ2 TRP A 73 -9.075 -7.617 33.301 1.00 0.00 C ATOM 151 CZ3 TRP A 73 -11.027 -6.835 32.069 1.00 0.00 C ATOM 152 CH2 TRP A 73 -10.271 -7.891 32.614 1.00 0.00 C ATOM 0 H TRP A 73 -6.462 -3.668 32.022 1.00 0.00 H new ATOM 0 HA TRP A 73 -8.102 -1.303 31.183 1.00 0.00 H new ATOM 0 HB2 TRP A 73 -9.256 -1.937 33.472 1.00 0.00 H new ATOM 0 HB3 TRP A 73 -9.796 -2.641 31.960 1.00 0.00 H new ATOM 0 HD1 TRP A 73 -6.929 -3.628 34.382 1.00 0.00 H new ATOM 0 HE1 TRP A 73 -6.726 -6.179 34.302 1.00 0.00 H new ATOM 0 HE3 TRP A 73 -11.172 -4.705 31.775 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 -8.489 -8.419 33.725 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 -11.946 -7.047 31.543 1.00 0.00 H new ATOM 0 HH2 TRP A 73 -10.610 -8.911 32.504 1.00 0.00 H new ATOM 163 N GLY A 74 -7.020 -1.118 34.141 1.00 0.00 N ATOM 164 CA GLY A 74 -6.251 -0.303 35.091 1.00 0.00 C ATOM 165 C GLY A 74 -4.896 -0.900 35.486 1.00 0.00 C ATOM 166 O GLY A 74 -4.202 -0.341 36.327 1.00 0.00 O ATOM 0 H GLY A 74 -7.732 -1.692 34.592 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -6.087 0.683 34.655 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -6.847 -0.158 35.992 1.00 0.00 H new ATOM 170 N GLN A 75 -4.528 -2.045 34.910 1.00 0.00 N ATOM 171 CA GLN A 75 -3.277 -2.746 35.117 1.00 0.00 C ATOM 172 C GLN A 75 -2.280 -2.466 33.979 1.00 0.00 C ATOM 173 O GLN A 75 -1.083 -2.336 34.229 1.00 0.00 O ATOM 174 CB GLN A 75 -3.545 -4.239 35.256 1.00 0.00 C ATOM 175 CG GLN A 75 -4.148 -4.642 36.601 1.00 0.00 C ATOM 176 CD GLN A 75 -5.665 -4.586 36.621 1.00 0.00 C ATOM 177 OE1 GLN A 75 -6.285 -3.531 36.624 1.00 0.00 O ATOM 178 NE2 GLN A 75 -6.309 -5.729 36.510 1.00 0.00 N ATOM 0 H GLN A 75 -5.136 -2.529 34.250 1.00 0.00 H new ATOM 0 HA GLN A 75 -2.822 -2.380 36.037 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -4.220 -4.552 34.459 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -2.610 -4.780 35.113 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -3.826 -5.654 36.847 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -3.757 -3.985 37.378 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -5.791 -6.608 36.508 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -7.326 -5.736 36.426 1.00 0.00 H new ATOM 187 N PRO A 76 -2.707 -2.397 32.704 1.00 0.00 N ATOM 188 CA PRO A 76 -1.977 -1.633 31.704 1.00 0.00 C ATOM 189 C PRO A 76 -2.077 -0.139 32.070 1.00 0.00 C ATOM 190 O PRO A 76 -1.266 0.325 32.863 1.00 0.00 O ATOM 191 CB PRO A 76 -2.546 -2.049 30.340 1.00 0.00 C ATOM 192 CG PRO A 76 -3.929 -2.601 30.665 1.00 0.00 C ATOM 193 CD PRO A 76 -3.879 -3.034 32.129 1.00 0.00 C ATOM 0 HA PRO A 76 -0.906 -1.831 31.662 1.00 0.00 H new ATOM 0 HB2 PRO A 76 -2.606 -1.201 29.658 1.00 0.00 H new ATOM 0 HB3 PRO A 76 -1.920 -2.801 29.860 1.00 0.00 H new ATOM 0 HG2 PRO A 76 -4.697 -1.844 30.509 1.00 0.00 H new ATOM 0 HG3 PRO A 76 -4.175 -3.443 30.018 1.00 0.00 H new ATOM 0 HD2 PRO A 76 -4.784 -2.730 32.655 1.00 0.00 H new ATOM 0 HD3 PRO A 76 -3.811 -4.119 32.211 1.00 0.00 H new ATOM 201 N HIS A 77 -3.043 0.607 31.515 1.00 0.00 N ATOM 202 CA HIS A 77 -3.264 2.040 31.658 1.00 0.00 C ATOM 203 C HIS A 77 -2.856 2.621 33.011 1.00 0.00 C ATOM 204 O HIS A 77 -3.491 2.396 34.035 1.00 0.00 O ATOM 205 CB HIS A 77 -4.710 2.426 31.312 1.00 0.00 C ATOM 206 CG HIS A 77 -4.911 3.924 31.211 1.00 0.00 C ATOM 207 ND1 HIS A 77 -6.098 4.603 31.384 1.00 0.00 N ATOM 208 CD2 HIS A 77 -3.935 4.863 31.003 1.00 0.00 C ATOM 209 CE1 HIS A 77 -5.830 5.919 31.291 1.00 0.00 C ATOM 210 NE2 HIS A 77 -4.520 6.119 31.074 1.00 0.00 N ATOM 0 H HIS A 77 -3.743 0.182 30.907 1.00 0.00 H new ATOM 0 HA HIS A 77 -2.589 2.494 30.932 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -4.988 1.962 30.366 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -5.380 2.025 32.073 1.00 0.00 H new ATOM 0 HD1 HIS A 77 -7.013 4.185 31.552 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -2.891 4.660 30.816 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -6.566 6.704 31.379 1.00 0.00 H new ATOM 218 N GLY A 78 -1.807 3.440 32.947 1.00 0.00 N ATOM 219 CA GLY A 78 -1.150 4.065 34.070 1.00 0.00 C ATOM 220 C GLY A 78 -0.853 5.531 33.818 1.00 0.00 C ATOM 221 O GLY A 78 0.240 5.949 34.174 1.00 0.00 O ATOM 0 H GLY A 78 -1.377 3.692 32.057 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -1.779 3.971 34.955 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -0.219 3.539 34.283 1.00 0.00 H new ATOM 225 N GLY A 79 -1.715 6.274 33.117 1.00 0.00 N ATOM 226 CA GLY A 79 -1.535 7.707 32.875 1.00 0.00 C ATOM 227 C GLY A 79 -1.864 8.097 31.437 1.00 0.00 C ATOM 228 O GLY A 79 -2.610 9.046 31.225 1.00 0.00 O ATOM 0 H GLY A 79 -2.564 5.894 32.699 1.00 0.00 H new ATOM 0 HA2 GLY A 79 -2.171 8.271 33.557 1.00 0.00 H new ATOM 0 HA3 GLY A 79 -0.505 7.984 33.098 1.00 0.00 H new