USER MOD reduce.3.24.130724 H: found=0, std=0, add=63, 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 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0.0882 USER MOD Single : A 13 ASN : amide:sc= -0.35 X(o=-0.35,f=-0.077) USER MOD ----------------------------------------------------------------- ATOM 90 N ASP A 6 2.566 0.025 0.761 1.00 0.00 N ATOM 91 CA ASP A 6 2.161 0.697 -0.470 1.00 0.00 C ATOM 92 C ASP A 6 1.884 -0.305 -1.588 1.00 0.00 C ATOM 93 O ASP A 6 1.314 0.048 -2.620 1.00 0.00 O ATOM 94 CB ASP A 6 3.238 1.687 -0.914 1.00 0.00 C ATOM 95 CG ASP A 6 3.377 2.858 0.040 1.00 0.00 C ATOM 96 OD1 ASP A 6 2.949 2.727 1.206 1.00 0.00 O ATOM 97 OD2 ASP A 6 3.914 3.905 -0.379 1.00 0.00 O ATOM 0 HA ASP A 6 1.238 1.238 -0.263 1.00 0.00 H new ATOM 0 HB2 ASP A 6 4.194 1.169 -0.991 1.00 0.00 H new ATOM 0 HB3 ASP A 6 2.997 2.060 -1.909 1.00 0.00 H new ATOM 102 N LYS A 7 2.287 -1.553 -1.379 1.00 0.00 N ATOM 103 CA LYS A 7 2.078 -2.599 -2.370 1.00 0.00 C ATOM 104 C LYS A 7 0.620 -3.041 -2.398 1.00 0.00 C ATOM 105 O LYS A 7 0.138 -3.573 -3.398 1.00 0.00 O ATOM 106 CB LYS A 7 2.991 -3.791 -2.076 1.00 0.00 C ATOM 107 CG LYS A 7 2.757 -4.979 -2.993 1.00 0.00 C ATOM 108 CD LYS A 7 4.042 -5.428 -3.670 1.00 0.00 C ATOM 109 CE LYS A 7 3.918 -6.838 -4.227 1.00 0.00 C ATOM 110 NZ LYS A 7 4.815 -7.794 -3.521 1.00 0.00 N ATOM 0 H LYS A 7 2.761 -1.864 -0.531 1.00 0.00 H new ATOM 0 HA LYS A 7 2.327 -2.196 -3.352 1.00 0.00 H new ATOM 0 HB2 LYS A 7 4.030 -3.473 -2.166 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.842 -4.106 -1.043 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.340 -5.806 -2.418 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.020 -4.714 -3.751 1.00 0.00 H new ATOM 0 HD2 LYS A 7 4.289 -4.738 -4.477 1.00 0.00 H new ATOM 0 HD3 LYS A 7 4.864 -5.390 -2.955 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.885 -7.175 -4.137 1.00 0.00 H new ATOM 0 HE3 LYS A 7 4.159 -6.831 -5.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.701 -8.743 -3.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 5.803 -7.487 -3.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 4.569 -7.820 -2.511 1.00 0.00 H new ATOM 124 N TRP A 8 -0.075 -2.812 -1.294 1.00 0.00 N ATOM 125 CA TRP A 8 -1.482 -3.178 -1.182 1.00 0.00 C ATOM 126 C TRP A 8 -2.388 -2.063 -1.705 1.00 0.00 C ATOM 127 O TRP A 8 -3.607 -2.221 -1.765 1.00 0.00 O ATOM 128 CB TRP A 8 -1.833 -3.494 0.273 1.00 0.00 C ATOM 129 CG TRP A 8 -1.506 -4.900 0.671 1.00 0.00 C ATOM 130 CD1 TRP A 8 -0.372 -5.333 1.297 1.00 0.00 C ATOM 131 CD2 TRP A 8 -2.321 -6.061 0.469 1.00 0.00 C ATOM 132 NE1 TRP A 8 -0.433 -6.691 1.497 1.00 0.00 N ATOM 133 CE2 TRP A 8 -1.619 -7.161 0.997 1.00 0.00 C ATOM 134 CE3 TRP A 8 -3.576 -6.276 -0.107 1.00 0.00 C ATOM 135 CZ2 TRP A 8 -2.132 -8.455 0.966 1.00 0.00 C ATOM 136 CZ3 TRP A 8 -4.084 -7.561 -0.137 1.00 0.00 C ATOM 137 CH2 TRP A 8 -3.362 -8.637 0.397 1.00 0.00 C ATOM 0 H TRP A 8 0.313 -2.373 -0.459 1.00 0.00 H new ATOM 0 HA TRP A 8 -1.646 -4.066 -1.793 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.297 -2.805 0.926 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.897 -3.318 0.429 1.00 0.00 H new ATOM 0 HD1 TRP A 8 0.452 -4.700 1.592 1.00 0.00 H new ATOM 0 HE1 TRP A 8 0.288 -7.257 1.945 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -4.139 -5.453 -0.521 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -1.578 -9.286 1.377 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -5.053 -7.739 -0.579 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -3.786 -9.630 0.358 1.00 0.00 H new ATOM 148 N ALA A 9 -1.788 -0.937 -2.081 1.00 0.00 N ATOM 149 CA ALA A 9 -2.545 0.198 -2.595 1.00 0.00 C ATOM 150 C ALA A 9 -3.070 -0.079 -3.999 1.00 0.00 C ATOM 151 O ALA A 9 -4.264 0.057 -4.264 1.00 0.00 O ATOM 152 CB ALA A 9 -1.684 1.452 -2.589 1.00 0.00 C ATOM 0 H ALA A 9 -0.780 -0.787 -2.039 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.403 0.355 -1.941 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.262 2.292 -2.975 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -1.365 1.669 -1.570 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -0.808 1.295 -3.218 1.00 0.00 H new ATOM 158 N SER A 10 -2.170 -0.468 -4.897 1.00 0.00 N ATOM 159 CA SER A 10 -2.545 -0.763 -6.276 1.00 0.00 C ATOM 160 C SER A 10 -3.582 -1.877 -6.336 1.00 0.00 C ATOM 161 O SER A 10 -4.363 -1.964 -7.284 1.00 0.00 O ATOM 162 CB SER A 10 -1.312 -1.151 -7.093 1.00 0.00 C ATOM 163 OG SER A 10 -0.126 -0.662 -6.491 1.00 0.00 O ATOM 0 H SER A 10 -1.177 -0.586 -4.695 1.00 0.00 H new ATOM 0 HA SER A 10 -2.985 0.138 -6.703 1.00 0.00 H new ATOM 0 HB2 SER A 10 -1.258 -2.236 -7.182 1.00 0.00 H new ATOM 0 HB3 SER A 10 -1.401 -0.752 -8.104 1.00 0.00 H new ATOM 0 HG SER A 10 0.648 -0.925 -7.032 1.00 0.00 H new ATOM 169 N LEU A 11 -3.585 -2.722 -5.317 1.00 0.00 N ATOM 170 CA LEU A 11 -4.528 -3.833 -5.244 1.00 0.00 C ATOM 171 C LEU A 11 -5.840 -3.404 -4.590 1.00 0.00 C ATOM 172 O LEU A 11 -6.777 -4.195 -4.481 1.00 0.00 O ATOM 173 CB LEU A 11 -3.916 -5.002 -4.467 1.00 0.00 C ATOM 174 CG LEU A 11 -2.413 -5.201 -4.672 1.00 0.00 C ATOM 175 CD1 LEU A 11 -1.875 -6.243 -3.703 1.00 0.00 C ATOM 176 CD2 LEU A 11 -2.121 -5.604 -6.110 1.00 0.00 C ATOM 0 H LEU A 11 -2.944 -2.661 -4.526 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.743 -4.154 -6.263 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -4.105 -4.850 -3.404 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -4.431 -5.919 -4.755 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.909 -4.256 -4.471 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.805 -6.371 -3.864 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.051 -5.913 -2.679 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.383 -7.193 -3.871 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -1.047 -5.741 -6.238 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -2.636 -6.537 -6.338 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.470 -4.822 -6.785 1.00 0.00 H new ATOM 188 N TRP A 12 -5.901 -2.148 -4.159 1.00 0.00 N ATOM 189 CA TRP A 12 -7.098 -1.616 -3.518 1.00 0.00 C ATOM 190 C TRP A 12 -7.084 -0.090 -3.527 1.00 0.00 C ATOM 191 O TRP A 12 -6.623 0.542 -2.577 1.00 0.00 O ATOM 192 CB TRP A 12 -7.205 -2.130 -2.081 1.00 0.00 C ATOM 193 CG TRP A 12 -8.417 -1.628 -1.358 1.00 0.00 C ATOM 194 CD1 TRP A 12 -8.451 -1.033 -0.129 1.00 0.00 C ATOM 195 CD2 TRP A 12 -9.772 -1.676 -1.819 1.00 0.00 C ATOM 196 NE1 TRP A 12 -9.745 -0.708 0.202 1.00 0.00 N ATOM 197 CE2 TRP A 12 -10.574 -1.093 -0.819 1.00 0.00 C ATOM 198 CE3 TRP A 12 -10.386 -2.154 -2.980 1.00 0.00 C ATOM 199 CZ2 TRP A 12 -11.956 -0.976 -0.946 1.00 0.00 C ATOM 200 CZ3 TRP A 12 -11.758 -2.038 -3.105 1.00 0.00 C ATOM 201 CH2 TRP A 12 -12.529 -1.453 -2.094 1.00 0.00 C ATOM 0 H TRP A 12 -5.135 -1.480 -4.242 1.00 0.00 H new ATOM 0 HA TRP A 12 -7.966 -1.958 -4.082 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -7.224 -3.220 -2.093 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -6.313 -1.833 -1.529 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -7.588 -0.845 0.492 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -10.040 -0.254 1.067 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -9.799 -2.606 -3.766 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -12.554 -0.525 -0.167 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -12.243 -2.405 -3.998 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -13.599 -1.376 -2.222 1.00 0.00 H new ATOM 212 N ASN A 13 -7.593 0.494 -4.607 1.00 0.00 N ATOM 213 CA ASN A 13 -7.640 1.946 -4.739 1.00 0.00 C ATOM 214 C ASN A 13 -8.749 2.369 -5.697 1.00 0.00 C ATOM 215 O ASN A 13 -9.209 1.514 -6.483 1.00 0.00 O ATOM 216 CB ASN A 13 -6.293 2.477 -5.233 1.00 0.00 C ATOM 217 CG ASN A 13 -5.952 3.830 -4.640 1.00 0.00 C ATOM 218 OD1 ASN A 13 -5.640 4.776 -5.362 1.00 0.00 O ATOM 219 ND2 ASN A 13 -6.010 3.928 -3.317 1.00 0.00 N ATOM 220 OXT ASN A 13 -9.147 3.552 -5.654 1.00 0.00 O ATOM 0 H ASN A 13 -7.978 -0.015 -5.403 1.00 0.00 H new ATOM 0 HA ASN A 13 -7.852 2.369 -3.757 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -5.509 1.764 -4.978 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -6.313 2.554 -6.320 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -5.791 4.814 -2.861 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -6.274 3.117 -2.757 1.00 0.00 H new