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 USER MOD Single : A 13 ASN : amide:sc= 0 K(o=0,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 90 N ASP A 6 2.762 -0.254 1.971 1.00 0.00 N ATOM 91 CA ASP A 6 1.596 0.304 1.295 1.00 0.00 C ATOM 92 C ASP A 6 1.411 -0.306 -0.095 1.00 0.00 C ATOM 93 O ASP A 6 0.584 0.159 -0.879 1.00 0.00 O ATOM 94 CB ASP A 6 1.729 1.824 1.181 1.00 0.00 C ATOM 95 CG ASP A 6 1.013 2.552 2.302 1.00 0.00 C ATOM 96 OD1 ASP A 6 1.314 2.269 3.481 1.00 0.00 O ATOM 97 OD2 ASP A 6 0.151 3.404 2.001 1.00 0.00 O ATOM 0 HA ASP A 6 0.717 0.061 1.892 1.00 0.00 H new ATOM 0 HB2 ASP A 6 2.785 2.095 1.191 1.00 0.00 H new ATOM 0 HB3 ASP A 6 1.325 2.151 0.223 1.00 0.00 H new ATOM 102 N LYS A 7 2.184 -1.347 -0.399 1.00 0.00 N ATOM 103 CA LYS A 7 2.098 -2.010 -1.693 1.00 0.00 C ATOM 104 C LYS A 7 0.785 -2.773 -1.848 1.00 0.00 C ATOM 105 O LYS A 7 0.439 -3.213 -2.944 1.00 0.00 O ATOM 106 CB LYS A 7 3.278 -2.964 -1.872 1.00 0.00 C ATOM 107 CG LYS A 7 3.497 -3.385 -3.312 1.00 0.00 C ATOM 108 CD LYS A 7 4.035 -4.803 -3.404 1.00 0.00 C ATOM 109 CE LYS A 7 2.934 -5.796 -3.742 1.00 0.00 C ATOM 110 NZ LYS A 7 2.923 -6.141 -5.190 1.00 0.00 N ATOM 0 H LYS A 7 2.876 -1.747 0.235 1.00 0.00 H new ATOM 0 HA LYS A 7 2.131 -1.240 -2.464 1.00 0.00 H new ATOM 0 HB2 LYS A 7 4.183 -2.485 -1.499 1.00 0.00 H new ATOM 0 HB3 LYS A 7 3.114 -3.852 -1.262 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.557 -3.316 -3.859 1.00 0.00 H new ATOM 0 HG3 LYS A 7 4.195 -2.698 -3.790 1.00 0.00 H new ATOM 0 HD2 LYS A 7 4.814 -4.849 -4.165 1.00 0.00 H new ATOM 0 HD3 LYS A 7 4.498 -5.080 -2.457 1.00 0.00 H new ATOM 0 HE2 LYS A 7 3.070 -6.703 -3.154 1.00 0.00 H new ATOM 0 HE3 LYS A 7 1.968 -5.376 -3.461 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 2.158 -6.820 -5.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 2.767 -5.279 -5.751 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 3.836 -6.565 -5.453 1.00 0.00 H new ATOM 124 N TRP A 8 0.061 -2.927 -0.747 1.00 0.00 N ATOM 125 CA TRP A 8 -1.213 -3.638 -0.763 1.00 0.00 C ATOM 126 C TRP A 8 -2.321 -2.785 -1.380 1.00 0.00 C ATOM 127 O TRP A 8 -3.435 -3.263 -1.595 1.00 0.00 O ATOM 128 CB TRP A 8 -1.603 -4.056 0.658 1.00 0.00 C ATOM 129 CG TRP A 8 -1.364 -5.509 0.936 1.00 0.00 C ATOM 130 CD1 TRP A 8 -2.187 -6.360 1.614 1.00 0.00 C ATOM 131 CD2 TRP A 8 -0.223 -6.280 0.543 1.00 0.00 C ATOM 132 NE1 TRP A 8 -1.629 -7.614 1.666 1.00 0.00 N ATOM 133 CE2 TRP A 8 -0.423 -7.591 1.016 1.00 0.00 C ATOM 134 CE3 TRP A 8 0.948 -5.991 -0.164 1.00 0.00 C ATOM 135 CZ2 TRP A 8 0.504 -8.609 0.805 1.00 0.00 C ATOM 136 CZ3 TRP A 8 1.867 -7.002 -0.373 1.00 0.00 C ATOM 137 CH2 TRP A 8 1.640 -8.297 0.110 1.00 0.00 C ATOM 0 H TRP A 8 0.333 -2.570 0.169 1.00 0.00 H new ATOM 0 HA TRP A 8 -1.090 -4.528 -1.380 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.037 -3.459 1.373 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.657 -3.831 0.819 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -3.138 -6.087 2.047 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -2.045 -8.430 2.115 1.00 0.00 H new ATOM 0 HE3 TRP A 8 1.131 -4.995 -0.540 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 0.332 -9.608 1.177 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 2.775 -6.790 -0.918 1.00 0.00 H new ATOM 0 HH2 TRP A 8 2.377 -9.065 -0.070 1.00 0.00 H new ATOM 148 N ALA A 9 -2.011 -1.523 -1.664 1.00 0.00 N ATOM 149 CA ALA A 9 -2.984 -0.610 -2.257 1.00 0.00 C ATOM 150 C ALA A 9 -2.985 -0.697 -3.783 1.00 0.00 C ATOM 151 O ALA A 9 -3.462 0.214 -4.461 1.00 0.00 O ATOM 152 CB ALA A 9 -2.703 0.817 -1.811 1.00 0.00 C ATOM 0 H ALA A 9 -1.094 -1.109 -1.493 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.973 -0.908 -1.909 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -3.435 1.489 -2.259 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -2.771 0.879 -0.725 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -1.701 1.107 -2.129 1.00 0.00 H new ATOM 158 N SER A 10 -2.451 -1.790 -4.323 1.00 0.00 N ATOM 159 CA SER A 10 -2.398 -1.977 -5.769 1.00 0.00 C ATOM 160 C SER A 10 -3.722 -2.514 -6.314 1.00 0.00 C ATOM 161 O SER A 10 -3.852 -2.756 -7.514 1.00 0.00 O ATOM 162 CB SER A 10 -1.260 -2.932 -6.138 1.00 0.00 C ATOM 163 OG SER A 10 -0.616 -2.522 -7.332 1.00 0.00 O ATOM 0 H SER A 10 -2.050 -2.557 -3.782 1.00 0.00 H new ATOM 0 HA SER A 10 -2.215 -1.003 -6.222 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.535 -2.970 -5.325 1.00 0.00 H new ATOM 0 HB3 SER A 10 -1.654 -3.941 -6.262 1.00 0.00 H new ATOM 0 HG SER A 10 0.108 -3.148 -7.545 1.00 0.00 H new ATOM 169 N LEU A 11 -4.703 -2.700 -5.431 1.00 0.00 N ATOM 170 CA LEU A 11 -6.010 -3.207 -5.837 1.00 0.00 C ATOM 171 C LEU A 11 -6.942 -2.076 -6.275 1.00 0.00 C ATOM 172 O LEU A 11 -8.157 -2.260 -6.346 1.00 0.00 O ATOM 173 CB LEU A 11 -6.648 -3.998 -4.694 1.00 0.00 C ATOM 174 CG LEU A 11 -7.117 -3.148 -3.515 1.00 0.00 C ATOM 175 CD1 LEU A 11 -8.535 -3.521 -3.111 1.00 0.00 C ATOM 176 CD2 LEU A 11 -6.167 -3.294 -2.335 1.00 0.00 C ATOM 0 H LEU A 11 -4.616 -2.507 -4.433 1.00 0.00 H new ATOM 0 HA LEU A 11 -5.859 -3.866 -6.692 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -7.500 -4.554 -5.086 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.928 -4.732 -4.332 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.116 -2.104 -3.828 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -8.848 -2.903 -2.270 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -9.208 -3.357 -3.952 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -8.566 -4.571 -2.821 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -6.520 -2.680 -1.506 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.131 -4.338 -2.024 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.169 -2.968 -2.629 1.00 0.00 H new ATOM 188 N TRP A 12 -6.373 -0.908 -6.567 1.00 0.00 N ATOM 189 CA TRP A 12 -7.164 0.241 -6.994 1.00 0.00 C ATOM 190 C TRP A 12 -8.107 0.694 -5.883 1.00 0.00 C ATOM 191 O TRP A 12 -9.195 1.207 -6.147 1.00 0.00 O ATOM 192 CB TRP A 12 -7.963 -0.101 -8.254 1.00 0.00 C ATOM 193 CG TRP A 12 -7.333 0.412 -9.513 1.00 0.00 C ATOM 194 CD1 TRP A 12 -6.610 -0.308 -10.420 1.00 0.00 C ATOM 195 CD2 TRP A 12 -7.370 1.757 -10.004 1.00 0.00 C ATOM 196 NE1 TRP A 12 -6.195 0.507 -11.445 1.00 0.00 N ATOM 197 CE2 TRP A 12 -6.649 1.779 -11.213 1.00 0.00 C ATOM 198 CE3 TRP A 12 -7.943 2.944 -9.540 1.00 0.00 C ATOM 199 CZ2 TRP A 12 -6.486 2.942 -11.962 1.00 0.00 C ATOM 200 CZ3 TRP A 12 -7.781 4.098 -10.284 1.00 0.00 C ATOM 201 CH2 TRP A 12 -7.058 4.089 -11.483 1.00 0.00 C ATOM 0 H TRP A 12 -5.369 -0.734 -6.515 1.00 0.00 H new ATOM 0 HA TRP A 12 -6.480 1.059 -7.220 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -8.071 -1.183 -8.325 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -8.967 0.314 -8.163 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -6.396 -1.364 -10.343 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -5.639 0.213 -12.248 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -8.503 2.960 -8.616 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -5.929 2.939 -12.887 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -8.219 5.021 -9.935 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -6.949 5.007 -12.042 1.00 0.00 H new ATOM 212 N ASN A 13 -7.682 0.501 -4.638 1.00 0.00 N ATOM 213 CA ASN A 13 -8.488 0.890 -3.486 1.00 0.00 C ATOM 214 C ASN A 13 -8.381 2.390 -3.229 1.00 0.00 C ATOM 215 O ASN A 13 -7.289 2.844 -2.827 1.00 0.00 O ATOM 216 CB ASN A 13 -8.046 0.115 -2.244 1.00 0.00 C ATOM 217 CG ASN A 13 -8.974 0.336 -1.065 1.00 0.00 C ATOM 218 OD1 ASN A 13 -10.105 0.794 -1.228 1.00 0.00 O ATOM 219 ND2 ASN A 13 -8.499 0.011 0.131 1.00 0.00 N ATOM 220 OXT ASN A 13 -9.389 3.098 -3.433 1.00 0.00 O ATOM 0 H ASN A 13 -6.785 0.078 -4.401 1.00 0.00 H new ATOM 0 HA ASN A 13 -9.529 0.651 -3.704 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -8.007 -0.949 -2.478 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -7.036 0.419 -1.970 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -9.078 0.138 0.961 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -7.555 -0.366 0.220 1.00 0.00 H new