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= 0.00874 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= -0.387 K(o=-0.39,f=-2.3) USER MOD Single : A 10 THR OG1 : rot 180:sc= -1.2 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 32 N LYS A 3 -1.846 -1.569 -3.707 1.00 0.00 N ATOM 33 CA LYS A 3 -2.862 -2.589 -3.509 1.00 0.00 C ATOM 34 C LYS A 3 -2.188 -3.900 -3.098 1.00 0.00 C ATOM 35 O LYS A 3 -1.222 -4.329 -3.727 1.00 0.00 O ATOM 36 CB LYS A 3 -3.746 -2.714 -4.751 1.00 0.00 C ATOM 37 CG LYS A 3 -4.456 -1.393 -5.054 1.00 0.00 C ATOM 38 CD LYS A 3 -5.400 -1.540 -6.250 1.00 0.00 C ATOM 39 CE LYS A 3 -4.862 -0.789 -7.468 1.00 0.00 C ATOM 40 NZ LYS A 3 -5.976 -0.227 -8.264 1.00 0.00 N ATOM 0 HA LYS A 3 -3.533 -2.307 -2.697 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -3.138 -3.009 -5.606 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -4.484 -3.501 -4.598 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -5.020 -1.070 -4.179 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -3.718 -0.618 -5.262 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -5.522 -2.595 -6.494 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -6.386 -1.157 -5.989 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -4.198 0.013 -7.144 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -4.270 -1.464 -8.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -5.593 0.280 -9.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -6.594 -0.998 -8.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -6.525 0.432 -7.676 1.00 0.00 H new ATOM 54 N TRP A 4 -2.725 -4.500 -2.046 1.00 0.00 N ATOM 55 CA TRP A 4 -2.188 -5.754 -1.544 1.00 0.00 C ATOM 56 C TRP A 4 -3.356 -6.722 -1.344 1.00 0.00 C ATOM 57 O TRP A 4 -4.374 -6.359 -0.755 1.00 0.00 O ATOM 58 CB TRP A 4 -1.372 -5.529 -0.270 1.00 0.00 C ATOM 59 CG TRP A 4 -1.612 -4.171 0.392 1.00 0.00 C ATOM 60 CD1 TRP A 4 -1.338 -2.954 -0.098 1.00 0.00 C ATOM 61 CD2 TRP A 4 -2.190 -3.940 1.694 1.00 0.00 C ATOM 62 NE1 TRP A 4 -1.696 -1.960 0.790 1.00 0.00 N ATOM 63 CE2 TRP A 4 -2.230 -2.578 1.914 1.00 0.00 C ATOM 64 CE3 TRP A 4 -2.663 -4.851 2.654 1.00 0.00 C ATOM 65 CZ2 TRP A 4 -2.736 -2.006 3.087 1.00 0.00 C ATOM 66 CZ3 TRP A 4 -3.166 -4.264 3.822 1.00 0.00 C ATOM 67 CH2 TRP A 4 -3.213 -2.895 4.058 1.00 0.00 C ATOM 0 H TRP A 4 -3.527 -4.141 -1.527 1.00 0.00 H new ATOM 0 HA TRP A 4 -1.493 -6.191 -2.261 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -1.609 -6.317 0.445 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -0.313 -5.623 -0.508 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -0.893 -2.774 -1.066 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -1.588 -0.956 0.647 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -2.640 -5.920 2.503 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -2.757 -0.936 3.235 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -3.543 -4.920 4.592 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -3.616 -2.518 4.987 1.00 0.00 H new ATOM 78 N THR A 5 -3.170 -7.934 -1.844 1.00 0.00 N ATOM 79 CA THR A 5 -4.195 -8.957 -1.728 1.00 0.00 C ATOM 80 C THR A 5 -3.641 -10.189 -1.009 1.00 0.00 C ATOM 81 O THR A 5 -2.631 -10.754 -1.428 1.00 0.00 O ATOM 82 CB THR A 5 -4.724 -9.259 -3.131 1.00 0.00 C ATOM 83 OG1 THR A 5 -3.685 -8.813 -3.997 1.00 0.00 O ATOM 84 CG2 THR A 5 -5.922 -8.384 -3.506 1.00 0.00 C ATOM 0 H THR A 5 -2.324 -8.231 -2.331 1.00 0.00 H new ATOM 0 HA THR A 5 -5.030 -8.612 -1.118 1.00 0.00 H new ATOM 0 HB THR A 5 -5.008 -10.310 -3.193 1.00 0.00 H new ATOM 0 HG1 THR A 5 -3.944 -8.973 -4.928 1.00 0.00 H new ATOM 0 HG21 THR A 5 -6.258 -8.639 -4.511 1.00 0.00 H new ATOM 0 HG22 THR A 5 -6.733 -8.554 -2.798 1.00 0.00 H new ATOM 0 HG23 THR A 5 -5.629 -7.334 -3.477 1.00 0.00 H new ATOM 92 N TYR A 6 -4.324 -10.569 0.060 1.00 0.00 N ATOM 93 CA TYR A 6 -3.911 -11.723 0.840 1.00 0.00 C ATOM 94 C TYR A 6 -5.110 -12.611 1.181 1.00 0.00 C ATOM 95 O TYR A 6 -6.035 -12.177 1.866 1.00 0.00 O ATOM 96 CB TYR A 6 -3.320 -11.166 2.137 1.00 0.00 C ATOM 97 CG TYR A 6 -3.366 -12.145 3.313 1.00 0.00 C ATOM 98 CD1 TYR A 6 -2.638 -13.316 3.265 1.00 0.00 C ATOM 99 CD2 TYR A 6 -4.137 -11.856 4.421 1.00 0.00 C ATOM 100 CE1 TYR A 6 -2.681 -14.237 4.371 1.00 0.00 C ATOM 101 CE2 TYR A 6 -4.181 -12.777 5.527 1.00 0.00 C ATOM 102 CZ TYR A 6 -3.450 -13.921 5.447 1.00 0.00 C ATOM 103 OH TYR A 6 -3.492 -14.791 6.492 1.00 0.00 O ATOM 0 H TYR A 6 -5.161 -10.098 0.405 1.00 0.00 H new ATOM 0 HA TYR A 6 -3.197 -12.328 0.281 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -2.284 -10.878 1.958 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -3.860 -10.260 2.411 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -2.036 -13.542 2.398 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -4.707 -10.939 4.458 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -2.116 -15.157 4.347 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -4.781 -12.564 6.400 1.00 0.00 H new ATOM 0 HH TYR A 6 -4.080 -14.435 7.191 1.00 0.00 H new ATOM 113 N ASN A 7 -5.056 -13.839 0.686 1.00 0.00 N ATOM 114 CA ASN A 7 -6.126 -14.792 0.928 1.00 0.00 C ATOM 115 C ASN A 7 -7.370 -14.363 0.150 1.00 0.00 C ATOM 116 O ASN A 7 -8.483 -14.777 0.474 1.00 0.00 O ATOM 117 CB ASN A 7 -6.490 -14.844 2.413 1.00 0.00 C ATOM 118 CG ASN A 7 -7.294 -16.105 2.736 1.00 0.00 C ATOM 119 OD1 ASN A 7 -7.619 -16.903 1.874 1.00 0.00 O ATOM 120 ND2 ASN A 7 -7.594 -16.240 4.026 1.00 0.00 N ATOM 0 H ASN A 7 -4.288 -14.196 0.118 1.00 0.00 H new ATOM 0 HA ASN A 7 -5.782 -15.775 0.606 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -5.581 -14.823 3.015 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -7.069 -13.960 2.680 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -8.127 -17.050 4.344 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -7.291 -15.534 4.697 1.00 0.00 H new ATOM 127 N GLY A 8 -7.143 -13.539 -0.862 1.00 0.00 N ATOM 128 CA GLY A 8 -8.233 -13.050 -1.689 1.00 0.00 C ATOM 129 C GLY A 8 -8.801 -11.744 -1.131 1.00 0.00 C ATOM 130 O GLY A 8 -9.755 -11.193 -1.679 1.00 0.00 O ATOM 0 H GLY A 8 -6.220 -13.197 -1.128 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.878 -12.891 -2.707 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -9.021 -13.801 -1.740 1.00 0.00 H new ATOM 134 N ILE A 9 -8.189 -11.285 -0.049 1.00 0.00 N ATOM 135 CA ILE A 9 -8.622 -10.053 0.589 1.00 0.00 C ATOM 136 C ILE A 9 -7.806 -8.883 0.037 1.00 0.00 C ATOM 137 O ILE A 9 -6.621 -8.750 0.342 1.00 0.00 O ATOM 138 CB ILE A 9 -8.555 -10.186 2.112 1.00 0.00 C ATOM 139 CG1 ILE A 9 -9.381 -11.381 2.595 1.00 0.00 C ATOM 140 CG2 ILE A 9 -8.978 -8.884 2.795 1.00 0.00 C ATOM 141 CD1 ILE A 9 -8.872 -11.889 3.945 1.00 0.00 C ATOM 0 H ILE A 9 -7.397 -11.744 0.402 1.00 0.00 H new ATOM 0 HA ILE A 9 -9.667 -9.850 0.356 1.00 0.00 H new ATOM 0 HB ILE A 9 -7.519 -10.376 2.393 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -10.428 -11.092 2.682 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -9.332 -12.183 1.859 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -8.921 -9.006 3.877 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -8.313 -8.078 2.485 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -10.001 -8.640 2.510 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -9.476 -12.738 4.265 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -7.832 -12.200 3.848 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -8.945 -11.092 4.685 1.00 0.00 H new ATOM 153 N THR A 10 -8.470 -8.065 -0.765 1.00 0.00 N ATOM 154 CA THR A 10 -7.820 -6.911 -1.362 1.00 0.00 C ATOM 155 C THR A 10 -7.710 -5.774 -0.343 1.00 0.00 C ATOM 156 O THR A 10 -8.679 -5.456 0.344 1.00 0.00 O ATOM 157 CB THR A 10 -8.601 -6.526 -2.620 1.00 0.00 C ATOM 158 OG1 THR A 10 -8.741 -7.753 -3.331 1.00 0.00 O ATOM 159 CG2 THR A 10 -7.790 -5.637 -3.565 1.00 0.00 C ATOM 0 H THR A 10 -9.452 -8.178 -1.016 1.00 0.00 H new ATOM 0 HA THR A 10 -6.796 -7.142 -1.656 1.00 0.00 H new ATOM 0 HB THR A 10 -9.517 -6.009 -2.334 1.00 0.00 H new ATOM 0 HG1 THR A 10 -9.238 -7.595 -4.161 1.00 0.00 H new ATOM 0 HG21 THR A 10 -8.391 -5.394 -4.441 1.00 0.00 H new ATOM 0 HG22 THR A 10 -7.511 -4.718 -3.050 1.00 0.00 H new ATOM 0 HG23 THR A 10 -6.890 -6.165 -3.878 1.00 0.00 H new ATOM 167 N TYR A 11 -6.522 -5.193 -0.278 1.00 0.00 N ATOM 168 CA TYR A 11 -6.272 -4.098 0.645 1.00 0.00 C ATOM 169 C TYR A 11 -5.523 -2.958 -0.047 1.00 0.00 C ATOM 170 O TYR A 11 -4.302 -3.007 -0.185 1.00 0.00 O ATOM 171 CB TYR A 11 -5.390 -4.675 1.754 1.00 0.00 C ATOM 172 CG TYR A 11 -6.171 -5.365 2.875 1.00 0.00 C ATOM 173 CD1 TYR A 11 -7.288 -4.759 3.412 1.00 0.00 C ATOM 174 CD2 TYR A 11 -5.757 -6.593 3.349 1.00 0.00 C ATOM 175 CE1 TYR A 11 -8.022 -5.409 4.466 1.00 0.00 C ATOM 176 CE2 TYR A 11 -6.490 -7.243 4.402 1.00 0.00 C ATOM 177 CZ TYR A 11 -7.587 -6.619 4.910 1.00 0.00 C ATOM 178 OH TYR A 11 -8.281 -7.232 5.906 1.00 0.00 O ATOM 0 H TYR A 11 -5.721 -5.460 -0.850 1.00 0.00 H new ATOM 0 HA TYR A 11 -7.210 -3.694 1.025 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -4.695 -5.391 1.316 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.792 -3.871 2.183 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -7.612 -3.797 3.042 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -4.882 -7.066 2.929 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -8.899 -4.946 4.895 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -6.177 -8.205 4.781 1.00 0.00 H new ATOM 0 HH TYR A 11 -7.857 -8.089 6.121 1.00 0.00 H new ATOM 188 N GLU A 12 -6.286 -1.957 -0.462 1.00 0.00 N ATOM 189 CA GLU A 12 -5.709 -0.806 -1.136 1.00 0.00 C ATOM 190 C GLU A 12 -5.227 0.222 -0.110 1.00 0.00 C ATOM 191 O GLU A 12 -5.919 1.201 0.165 1.00 0.00 O ATOM 192 CB GLU A 12 -6.710 -0.182 -2.109 1.00 0.00 C ATOM 193 CG GLU A 12 -7.184 -1.208 -3.140 1.00 0.00 C ATOM 194 CD GLU A 12 -8.646 -1.592 -2.899 1.00 0.00 C ATOM 195 OE1 GLU A 12 -9.513 -0.745 -3.204 1.00 0.00 O ATOM 196 OE2 GLU A 12 -8.863 -2.724 -2.415 1.00 0.00 O ATOM 0 H GLU A 12 -7.299 -1.919 -0.345 1.00 0.00 H new ATOM 0 HA GLU A 12 -4.850 -1.142 -1.717 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -7.566 0.206 -1.557 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -6.249 0.664 -2.618 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -7.073 -0.798 -4.144 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -6.557 -2.098 -3.088 1.00 0.00 H new