USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 81 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 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0238 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= -0.0103 K(o=-0.01,f=-0.73) USER MOD Single : A 10 THR OG1 : rot 180:sc= -1.47 USER MOD Single : A 11 TYR OH : rot 30:sc= -1.02 USER MOD ----------------------------------------------------------------- ATOM 32 N LYS A 3 -1.843 -1.283 -3.056 1.00 0.00 N ATOM 33 CA LYS A 3 -2.789 -2.385 -3.002 1.00 0.00 C ATOM 34 C LYS A 3 -2.243 -3.478 -2.082 1.00 0.00 C ATOM 35 O LYS A 3 -1.079 -3.860 -2.189 1.00 0.00 O ATOM 36 CB LYS A 3 -3.118 -2.878 -4.413 1.00 0.00 C ATOM 37 CG LYS A 3 -4.586 -2.618 -4.757 1.00 0.00 C ATOM 38 CD LYS A 3 -4.750 -2.283 -6.241 1.00 0.00 C ATOM 39 CE LYS A 3 -5.547 -0.990 -6.426 1.00 0.00 C ATOM 40 NZ LYS A 3 -5.527 -0.566 -7.844 1.00 0.00 N ATOM 0 HA LYS A 3 -3.735 -2.053 -2.575 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -2.477 -2.375 -5.137 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -2.907 -3.945 -4.488 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -5.182 -3.497 -4.511 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -4.965 -1.795 -4.151 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -3.769 -2.179 -6.705 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -5.258 -3.103 -6.749 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -6.576 -1.141 -6.100 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -5.126 -0.204 -5.799 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -6.073 0.313 -7.951 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -4.545 -0.402 -8.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -5.950 -1.310 -8.435 1.00 0.00 H new ATOM 54 N TRP A 4 -3.109 -3.948 -1.197 1.00 0.00 N ATOM 55 CA TRP A 4 -2.728 -4.989 -0.258 1.00 0.00 C ATOM 56 C TRP A 4 -3.715 -6.150 -0.410 1.00 0.00 C ATOM 57 O TRP A 4 -4.905 -5.993 -0.146 1.00 0.00 O ATOM 58 CB TRP A 4 -2.663 -4.444 1.170 1.00 0.00 C ATOM 59 CG TRP A 4 -3.240 -5.390 2.226 1.00 0.00 C ATOM 60 CD1 TRP A 4 -2.979 -6.693 2.394 1.00 0.00 C ATOM 61 CD2 TRP A 4 -4.191 -5.051 3.257 1.00 0.00 C ATOM 62 NE1 TRP A 4 -3.688 -7.218 3.455 1.00 0.00 N ATOM 63 CE2 TRP A 4 -4.449 -6.187 3.996 1.00 0.00 C ATOM 64 CE3 TRP A 4 -4.811 -3.825 3.555 1.00 0.00 C ATOM 65 CZ2 TRP A 4 -5.333 -6.210 5.082 1.00 0.00 C ATOM 66 CZ3 TRP A 4 -5.691 -3.865 4.643 1.00 0.00 C ATOM 67 CH2 TRP A 4 -5.963 -5.001 5.397 1.00 0.00 C ATOM 0 H TRP A 4 -4.073 -3.627 -1.110 1.00 0.00 H new ATOM 0 HA TRP A 4 -1.724 -5.354 -0.476 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -1.624 -4.229 1.419 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -3.203 -3.498 1.211 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -2.299 -7.261 1.777 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -3.659 -8.184 3.782 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -4.623 -2.924 2.990 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -5.518 -7.112 5.646 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -6.194 -2.949 4.916 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -6.658 -4.950 6.222 1.00 0.00 H new ATOM 78 N THR A 5 -3.183 -7.285 -0.836 1.00 0.00 N ATOM 79 CA THR A 5 -4.002 -8.470 -1.027 1.00 0.00 C ATOM 80 C THR A 5 -3.565 -9.580 -0.069 1.00 0.00 C ATOM 81 O THR A 5 -2.400 -9.976 -0.061 1.00 0.00 O ATOM 82 CB THR A 5 -3.916 -8.871 -2.501 1.00 0.00 C ATOM 83 OG1 THR A 5 -2.725 -8.242 -2.964 1.00 0.00 O ATOM 84 CG2 THR A 5 -5.025 -8.236 -3.345 1.00 0.00 C ATOM 0 H THR A 5 -2.195 -7.410 -1.055 1.00 0.00 H new ATOM 0 HA THR A 5 -5.047 -8.271 -0.789 1.00 0.00 H new ATOM 0 HB THR A 5 -3.970 -9.956 -2.586 1.00 0.00 H new ATOM 0 HG1 THR A 5 -2.592 -8.451 -3.912 1.00 0.00 H new ATOM 0 HG21 THR A 5 -4.919 -8.552 -4.383 1.00 0.00 H new ATOM 0 HG22 THR A 5 -5.997 -8.553 -2.967 1.00 0.00 H new ATOM 0 HG23 THR A 5 -4.950 -7.150 -3.287 1.00 0.00 H new ATOM 92 N TYR A 6 -4.523 -10.051 0.716 1.00 0.00 N ATOM 93 CA TYR A 6 -4.252 -11.107 1.676 1.00 0.00 C ATOM 94 C TYR A 6 -5.373 -12.149 1.677 1.00 0.00 C ATOM 95 O TYR A 6 -6.513 -11.838 2.016 1.00 0.00 O ATOM 96 CB TYR A 6 -4.201 -10.429 3.046 1.00 0.00 C ATOM 97 CG TYR A 6 -4.583 -11.347 4.209 1.00 0.00 C ATOM 98 CD1 TYR A 6 -3.823 -12.466 4.485 1.00 0.00 C ATOM 99 CD2 TYR A 6 -5.688 -11.057 4.983 1.00 0.00 C ATOM 100 CE1 TYR A 6 -4.182 -13.330 5.579 1.00 0.00 C ATOM 101 CE2 TYR A 6 -6.048 -11.922 6.078 1.00 0.00 C ATOM 102 CZ TYR A 6 -5.277 -13.015 6.321 1.00 0.00 C ATOM 103 OH TYR A 6 -5.617 -13.831 7.355 1.00 0.00 O ATOM 0 H TYR A 6 -5.488 -9.720 0.707 1.00 0.00 H new ATOM 0 HA TYR A 6 -3.323 -11.620 1.429 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -3.194 -10.047 3.214 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -4.871 -9.569 3.040 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -2.958 -12.693 3.879 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -6.283 -10.182 4.768 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -3.595 -14.208 5.805 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -6.910 -11.707 6.691 1.00 0.00 H new ATOM 0 HH TYR A 6 -6.419 -13.482 7.797 1.00 0.00 H new ATOM 113 N ASN A 7 -5.010 -13.364 1.292 1.00 0.00 N ATOM 114 CA ASN A 7 -5.970 -14.452 1.244 1.00 0.00 C ATOM 115 C ASN A 7 -6.907 -14.247 0.051 1.00 0.00 C ATOM 116 O ASN A 7 -7.991 -14.827 0.002 1.00 0.00 O ATOM 117 CB ASN A 7 -6.822 -14.492 2.513 1.00 0.00 C ATOM 118 CG ASN A 7 -7.096 -15.934 2.946 1.00 0.00 C ATOM 119 OD1 ASN A 7 -7.074 -16.861 2.154 1.00 0.00 O ATOM 120 ND2 ASN A 7 -7.353 -16.070 4.243 1.00 0.00 N ATOM 0 H ASN A 7 -4.063 -13.618 1.010 1.00 0.00 H new ATOM 0 HA ASN A 7 -5.416 -15.386 1.153 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -6.311 -13.959 3.315 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -7.766 -13.976 2.338 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -7.548 -16.993 4.630 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -7.356 -15.251 4.851 1.00 0.00 H new ATOM 127 N GLY A 8 -6.454 -13.421 -0.880 1.00 0.00 N ATOM 128 CA GLY A 8 -7.239 -13.133 -2.069 1.00 0.00 C ATOM 129 C GLY A 8 -8.127 -11.906 -1.855 1.00 0.00 C ATOM 130 O GLY A 8 -8.882 -11.518 -2.746 1.00 0.00 O ATOM 0 H GLY A 8 -5.554 -12.942 -0.836 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -6.574 -12.962 -2.916 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.858 -13.995 -2.318 1.00 0.00 H new ATOM 134 N ILE A 9 -8.009 -11.328 -0.669 1.00 0.00 N ATOM 135 CA ILE A 9 -8.790 -10.152 -0.327 1.00 0.00 C ATOM 136 C ILE A 9 -7.982 -8.895 -0.650 1.00 0.00 C ATOM 137 O ILE A 9 -7.009 -8.584 0.036 1.00 0.00 O ATOM 138 CB ILE A 9 -9.258 -10.225 1.129 1.00 0.00 C ATOM 139 CG1 ILE A 9 -9.602 -11.663 1.522 1.00 0.00 C ATOM 140 CG2 ILE A 9 -10.426 -9.268 1.377 1.00 0.00 C ATOM 141 CD1 ILE A 9 -10.883 -12.131 0.830 1.00 0.00 C ATOM 0 H ILE A 9 -7.383 -11.653 0.068 1.00 0.00 H new ATOM 0 HA ILE A 9 -9.698 -10.110 -0.929 1.00 0.00 H new ATOM 0 HB ILE A 9 -8.437 -9.904 1.769 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -8.778 -12.324 1.254 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -9.724 -11.729 2.603 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -10.740 -9.339 2.418 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -10.112 -8.247 1.161 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -11.260 -9.536 0.728 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -11.104 -13.156 1.127 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -11.710 -11.483 1.119 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -10.749 -12.088 -0.251 1.00 0.00 H new ATOM 153 N THR A 10 -8.415 -8.205 -1.696 1.00 0.00 N ATOM 154 CA THR A 10 -7.743 -6.987 -2.118 1.00 0.00 C ATOM 155 C THR A 10 -8.136 -5.819 -1.212 1.00 0.00 C ATOM 156 O THR A 10 -9.313 -5.631 -0.909 1.00 0.00 O ATOM 157 CB THR A 10 -8.077 -6.751 -3.592 1.00 0.00 C ATOM 158 OG1 THR A 10 -7.715 -7.973 -4.231 1.00 0.00 O ATOM 159 CG2 THR A 10 -7.164 -5.708 -4.240 1.00 0.00 C ATOM 0 H THR A 10 -9.222 -8.466 -2.263 1.00 0.00 H new ATOM 0 HA THR A 10 -6.661 -7.079 -2.025 1.00 0.00 H new ATOM 0 HB THR A 10 -9.115 -6.431 -3.681 1.00 0.00 H new ATOM 0 HG1 THR A 10 -7.901 -7.908 -5.191 1.00 0.00 H new ATOM 0 HG21 THR A 10 -7.444 -5.579 -5.285 1.00 0.00 H new ATOM 0 HG22 THR A 10 -7.268 -4.758 -3.716 1.00 0.00 H new ATOM 0 HG23 THR A 10 -6.129 -6.044 -4.180 1.00 0.00 H new ATOM 167 N TYR A 11 -7.126 -5.064 -0.803 1.00 0.00 N ATOM 168 CA TYR A 11 -7.351 -3.919 0.063 1.00 0.00 C ATOM 169 C TYR A 11 -6.337 -2.809 -0.220 1.00 0.00 C ATOM 170 O TYR A 11 -5.132 -3.012 -0.075 1.00 0.00 O ATOM 171 CB TYR A 11 -7.149 -4.425 1.492 1.00 0.00 C ATOM 172 CG TYR A 11 -8.312 -5.263 2.027 1.00 0.00 C ATOM 173 CD1 TYR A 11 -9.610 -4.817 1.876 1.00 0.00 C ATOM 174 CD2 TYR A 11 -8.065 -6.464 2.659 1.00 0.00 C ATOM 175 CE1 TYR A 11 -10.705 -5.604 2.379 1.00 0.00 C ATOM 176 CE2 TYR A 11 -9.161 -7.252 3.162 1.00 0.00 C ATOM 177 CZ TYR A 11 -10.427 -6.783 2.998 1.00 0.00 C ATOM 178 OH TYR A 11 -11.460 -7.527 3.472 1.00 0.00 O ATOM 0 H TYR A 11 -6.151 -5.223 -1.055 1.00 0.00 H new ATOM 0 HA TYR A 11 -8.347 -3.507 -0.098 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -6.238 -5.022 1.530 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -6.998 -3.570 2.151 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -9.804 -3.877 1.380 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -7.050 -6.814 2.777 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -11.725 -5.266 2.267 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -8.981 -8.194 3.658 1.00 0.00 H new ATOM 0 HH TYR A 11 -12.254 -7.374 2.919 1.00 0.00 H new ATOM 188 N GLU A 12 -6.861 -1.661 -0.621 1.00 0.00 N ATOM 189 CA GLU A 12 -6.016 -0.518 -0.927 1.00 0.00 C ATOM 190 C GLU A 12 -5.361 0.013 0.349 1.00 0.00 C ATOM 191 O GLU A 12 -5.642 1.132 0.776 1.00 0.00 O ATOM 192 CB GLU A 12 -6.814 0.580 -1.633 1.00 0.00 C ATOM 193 CG GLU A 12 -6.676 0.468 -3.152 1.00 0.00 C ATOM 194 CD GLU A 12 -7.658 1.402 -3.862 1.00 0.00 C ATOM 195 OE1 GLU A 12 -8.853 1.041 -3.909 1.00 0.00 O ATOM 196 OE2 GLU A 12 -7.190 2.458 -4.342 1.00 0.00 O ATOM 0 H GLU A 12 -7.860 -1.497 -0.741 1.00 0.00 H new ATOM 0 HA GLU A 12 -5.229 -0.843 -1.608 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -7.865 0.507 -1.354 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -6.463 1.558 -1.304 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -5.656 0.714 -3.447 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -6.858 -0.561 -3.462 1.00 0.00 H new