USER MOD reduce.3.24.130724 H: found=0, std=0, add=53, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 54 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 8 GLN : amide:sc= -1.14 K(o=-1.1,f=-0.31) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 119 N GLN A 8 -8.032 -1.837 2.222 1.00 0.00 N ATOM 120 CA GLN A 8 -6.776 -1.166 1.893 1.00 0.00 C ATOM 121 C GLN A 8 -5.587 -1.967 2.416 1.00 0.00 C ATOM 122 O GLN A 8 -4.988 -1.615 3.432 1.00 0.00 O ATOM 123 CB GLN A 8 -6.757 0.235 2.508 1.00 0.00 C ATOM 124 CG GLN A 8 -7.679 1.154 1.704 1.00 0.00 C ATOM 125 CD GLN A 8 -7.087 1.403 0.320 1.00 0.00 C ATOM 126 OE1 GLN A 8 -7.820 1.469 -0.667 1.00 0.00 O ATOM 127 NE2 GLN A 8 -5.797 1.548 0.189 1.00 0.00 N ATOM 0 HA GLN A 8 -6.700 -1.089 0.808 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -7.083 0.193 3.547 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -5.741 0.630 2.509 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -8.666 0.701 1.611 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -7.811 2.100 2.228 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -5.192 1.493 1.008 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -5.394 1.716 -0.733 1.00 0.00 H new ATOM 136 N PRO A 9 -5.242 -3.030 1.742 1.00 0.00 N ATOM 137 CA PRO A 9 -4.098 -3.906 2.136 1.00 0.00 C ATOM 138 C PRO A 9 -2.769 -3.145 2.116 1.00 0.00 C ATOM 139 O PRO A 9 -2.386 -2.590 1.086 1.00 0.00 O ATOM 140 CB PRO A 9 -4.113 -5.007 1.059 1.00 0.00 C ATOM 141 CG PRO A 9 -5.482 -4.975 0.479 1.00 0.00 C ATOM 142 CD PRO A 9 -5.896 -3.519 0.526 1.00 0.00 C ATOM 0 HA PRO A 9 -4.194 -4.289 3.152 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.358 -4.819 0.295 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.893 -5.983 1.492 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -5.486 -5.353 -0.543 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -6.168 -5.599 1.052 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.562 -2.976 -0.358 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.979 -3.409 0.578 1.00 0.00 H new ATOM 150 N PRO A 10 -2.058 -3.108 3.219 1.00 0.00 N ATOM 151 CA PRO A 10 -0.751 -2.402 3.310 1.00 0.00 C ATOM 152 C PRO A 10 0.414 -3.308 2.930 1.00 0.00 C ATOM 153 O PRO A 10 0.587 -4.382 3.506 1.00 0.00 O ATOM 154 CB PRO A 10 -0.683 -2.043 4.787 1.00 0.00 C ATOM 155 CG PRO A 10 -1.302 -3.218 5.463 1.00 0.00 C ATOM 156 CD PRO A 10 -2.411 -3.721 4.516 1.00 0.00 C ATOM 0 HA PRO A 10 -0.680 -1.550 2.634 1.00 0.00 H new ATOM 0 HB2 PRO A 10 0.345 -1.888 5.115 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -1.228 -1.124 5.002 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -0.562 -3.997 5.645 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -1.715 -2.937 6.432 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -2.425 -4.809 4.456 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -3.399 -3.408 4.853 1.00 0.00 H new ATOM 164 N ALA A 11 1.214 -2.874 1.967 1.00 0.00 N ATOM 165 CA ALA A 11 2.356 -3.668 1.541 1.00 0.00 C ATOM 166 C ALA A 11 3.625 -3.207 2.262 1.00 0.00 C ATOM 167 O ALA A 11 3.949 -2.020 2.250 1.00 0.00 O ATOM 168 CB ALA A 11 2.547 -3.537 0.028 1.00 0.00 C ATOM 0 H ALA A 11 1.096 -1.990 1.472 1.00 0.00 H new ATOM 0 HA ALA A 11 2.167 -4.712 1.792 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.404 -4.134 -0.284 1.00 0.00 H new ATOM 0 HB2 ALA A 11 1.652 -3.892 -0.484 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.721 -2.492 -0.228 1.00 0.00 H new ATOM 174 N PRO A 12 4.350 -4.109 2.882 1.00 0.00 N ATOM 175 CA PRO A 12 5.600 -3.757 3.608 1.00 0.00 C ATOM 176 C PRO A 12 6.762 -3.486 2.645 1.00 0.00 C ATOM 177 O PRO A 12 7.100 -4.341 1.825 1.00 0.00 O ATOM 178 CB PRO A 12 5.891 -4.996 4.463 1.00 0.00 C ATOM 179 CG PRO A 12 5.194 -6.133 3.798 1.00 0.00 C ATOM 180 CD PRO A 12 4.059 -5.550 2.959 1.00 0.00 C ATOM 0 HA PRO A 12 5.487 -2.845 4.195 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.963 -5.181 4.528 1.00 0.00 H new ATOM 0 HB3 PRO A 12 5.529 -4.860 5.482 1.00 0.00 H new ATOM 0 HG2 PRO A 12 5.887 -6.692 3.169 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.803 -6.830 4.540 1.00 0.00 H new ATOM 0 HD2 PRO A 12 4.028 -6.001 1.967 1.00 0.00 H new ATOM 0 HD3 PRO A 12 3.090 -5.734 3.423 1.00 0.00 H new ATOM 188 N PRO A 13 7.385 -2.333 2.727 1.00 0.00 N ATOM 189 CA PRO A 13 8.538 -1.982 1.840 1.00 0.00 C ATOM 190 C PRO A 13 9.620 -3.066 1.848 1.00 0.00 C ATOM 191 O PRO A 13 10.156 -3.399 2.905 1.00 0.00 O ATOM 192 CB PRO A 13 9.080 -0.699 2.471 1.00 0.00 C ATOM 193 CG PRO A 13 7.897 -0.075 3.105 1.00 0.00 C ATOM 194 CD PRO A 13 7.057 -1.229 3.646 1.00 0.00 C ATOM 0 HA PRO A 13 8.238 -1.876 0.797 1.00 0.00 H new ATOM 0 HB2 PRO A 13 9.857 -0.914 3.204 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.522 -0.043 1.721 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.194 0.601 3.906 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.332 0.515 2.383 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.318 -1.470 4.677 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.993 -0.995 3.633 1.00 0.00 H new ATOM 202 N PRO A 14 9.958 -3.614 0.705 1.00 0.00 N ATOM 203 CA PRO A 14 11.004 -4.667 0.606 1.00 0.00 C ATOM 204 C PRO A 14 12.411 -4.077 0.535 1.00 0.00 C ATOM 205 O PRO A 14 12.679 -3.181 -0.266 1.00 0.00 O ATOM 206 CB PRO A 14 10.648 -5.392 -0.689 1.00 0.00 C ATOM 207 CG PRO A 14 9.984 -4.367 -1.550 1.00 0.00 C ATOM 208 CD PRO A 14 9.380 -3.309 -0.618 1.00 0.00 C ATOM 0 HA PRO A 14 11.020 -5.319 1.479 1.00 0.00 H new ATOM 0 HB2 PRO A 14 11.539 -5.793 -1.172 1.00 0.00 H new ATOM 0 HB3 PRO A 14 9.983 -6.234 -0.497 1.00 0.00 H new ATOM 0 HG2 PRO A 14 10.704 -3.913 -2.231 1.00 0.00 H new ATOM 0 HG3 PRO A 14 9.209 -4.825 -2.164 1.00 0.00 H new ATOM 0 HD2 PRO A 14 9.638 -2.301 -0.942 1.00 0.00 H new ATOM 0 HD3 PRO A 14 8.292 -3.370 -0.600 1.00 0.00 H new ATOM 216 N ASN A 15 13.303 -4.584 1.379 1.00 0.00 N ATOM 217 CA ASN A 15 14.678 -4.100 1.404 1.00 0.00 C ATOM 218 C ASN A 15 15.385 -4.421 0.092 1.00 0.00 C ATOM 219 O ASN A 15 14.909 -5.239 -0.698 1.00 0.00 O ATOM 220 CB ASN A 15 15.438 -4.744 2.565 1.00 0.00 C ATOM 221 CG ASN A 15 16.938 -4.700 2.296 1.00 0.00 C ATOM 222 OD1 ASN A 15 17.569 -5.742 2.122 1.00 0.00 O ATOM 223 ND2 ASN A 15 17.550 -3.548 2.251 1.00 0.00 N ATOM 0 H ASN A 15 13.101 -5.325 2.050 1.00 0.00 H new ATOM 0 HA ASN A 15 14.658 -3.018 1.537 1.00 0.00 H new ATOM 0 HB2 ASN A 15 15.211 -4.220 3.494 1.00 0.00 H new ATOM 0 HB3 ASN A 15 15.114 -5.777 2.694 1.00 0.00 H new ATOM 0 HD21 ASN A 15 18.553 -3.510 2.071 1.00 0.00 H new ATOM 0 HD22 ASN A 15 17.025 -2.686 2.396 1.00 0.00 H new