USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 102 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 1 SER N :NH3+ 166:sc= 1.84 (180deg=1.45) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot -36:sc= 0.0845 USER MOD Single : A 6 ASN : amide:sc= 0.288 X(o=0.29,f=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -5.130 6.267 2.947 1.00 0.00 N ATOM 2 CA SER A 1 -5.494 5.292 1.885 1.00 0.00 C ATOM 3 C SER A 1 -4.474 4.163 1.800 1.00 0.00 C ATOM 4 O SER A 1 -3.447 4.186 2.478 1.00 0.00 O ATOM 5 CB SER A 1 -5.575 6.032 0.549 1.00 0.00 C ATOM 6 OG SER A 1 -6.651 5.551 -0.237 1.00 0.00 O ATOM 0 H1 SER A 1 -5.693 7.134 2.830 1.00 0.00 H new ATOM 0 H2 SER A 1 -5.323 5.852 3.881 1.00 0.00 H new ATOM 0 H3 SER A 1 -4.119 6.499 2.874 1.00 0.00 H new ATOM 0 HA SER A 1 -6.459 4.845 2.126 1.00 0.00 H new ATOM 0 HB2 SER A 1 -5.701 7.100 0.728 1.00 0.00 H new ATOM 0 HB3 SER A 1 -4.639 5.908 0.004 1.00 0.00 H new ATOM 0 HG SER A 1 -6.682 6.042 -1.085 1.00 0.00 H new ATOM 14 N TRP A 2 -4.770 3.173 0.967 1.00 0.00 N ATOM 15 CA TRP A 2 -3.888 2.026 0.792 1.00 0.00 C ATOM 16 C TRP A 2 -3.209 2.057 -0.572 1.00 0.00 C ATOM 17 O TRP A 2 -3.863 2.224 -1.601 1.00 0.00 O ATOM 18 CB TRP A 2 -4.682 0.731 0.947 1.00 0.00 C ATOM 19 CG TRP A 2 -5.016 0.436 2.372 1.00 0.00 C ATOM 20 CD1 TRP A 2 -6.254 0.366 2.941 1.00 0.00 C ATOM 21 CD2 TRP A 2 -4.079 0.190 3.414 1.00 0.00 C ATOM 22 NE1 TRP A 2 -6.138 0.077 4.281 1.00 0.00 N ATOM 23 CE2 TRP A 2 -4.808 -0.034 4.594 1.00 0.00 C ATOM 24 CE3 TRP A 2 -2.690 0.135 3.455 1.00 0.00 C ATOM 25 CZ2 TRP A 2 -4.184 -0.310 5.809 1.00 0.00 C ATOM 26 CZ3 TRP A 2 -2.071 -0.136 4.653 1.00 0.00 C ATOM 27 CH2 TRP A 2 -2.815 -0.356 5.820 1.00 0.00 C ATOM 0 H TRP A 2 -5.617 3.142 0.400 1.00 0.00 H new ATOM 0 HA TRP A 2 -3.114 2.072 1.559 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -5.603 0.801 0.368 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -4.107 -0.097 0.533 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -7.187 0.515 2.417 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -6.914 -0.036 4.934 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -2.107 0.302 2.561 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -4.758 -0.481 6.708 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -0.993 -0.180 4.695 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -2.299 -0.566 6.745 1.00 0.00 H new ATOM 38 N THR A 3 -1.894 1.882 -0.569 1.00 0.00 N ATOM 39 CA THR A 3 -1.118 1.874 -1.801 1.00 0.00 C ATOM 40 C THR A 3 -0.466 0.512 -1.994 1.00 0.00 C ATOM 41 O THR A 3 0.182 -0.008 -1.087 1.00 0.00 O ATOM 42 CB THR A 3 -0.050 2.968 -1.768 1.00 0.00 C ATOM 43 OG1 THR A 3 0.654 2.946 -0.539 1.00 0.00 O ATOM 44 CG2 THR A 3 -0.614 4.361 -1.949 1.00 0.00 C ATOM 0 H THR A 3 -1.341 1.743 0.277 1.00 0.00 H new ATOM 0 HA THR A 3 -1.788 2.070 -2.638 1.00 0.00 H new ATOM 0 HB THR A 3 0.612 2.750 -2.606 1.00 0.00 H new ATOM 0 HG1 THR A 3 0.037 2.718 0.187 1.00 0.00 H new ATOM 0 HG21 THR A 3 0.197 5.089 -1.915 1.00 0.00 H new ATOM 0 HG22 THR A 3 -1.121 4.426 -2.912 1.00 0.00 H new ATOM 0 HG23 THR A 3 -1.325 4.572 -1.150 1.00 0.00 H new ATOM 52 N TRP A 4 -0.647 -0.068 -3.172 1.00 0.00 N ATOM 53 CA TRP A 4 -0.083 -1.372 -3.468 1.00 0.00 C ATOM 54 C TRP A 4 1.202 -1.213 -4.276 1.00 0.00 C ATOM 55 O TRP A 4 1.224 -0.512 -5.288 1.00 0.00 O ATOM 56 CB TRP A 4 -1.137 -2.183 -4.226 1.00 0.00 C ATOM 57 CG TRP A 4 -0.622 -3.395 -4.926 1.00 0.00 C ATOM 58 CD1 TRP A 4 -0.130 -3.454 -6.193 1.00 0.00 C ATOM 59 CD2 TRP A 4 -0.577 -4.725 -4.408 1.00 0.00 C ATOM 60 NE1 TRP A 4 0.218 -4.748 -6.502 1.00 0.00 N ATOM 61 CE2 TRP A 4 -0.046 -5.547 -5.418 1.00 0.00 C ATOM 62 CE3 TRP A 4 -0.933 -5.299 -3.186 1.00 0.00 C ATOM 63 CZ2 TRP A 4 0.134 -6.916 -5.242 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -0.752 -6.656 -3.010 1.00 0.00 C ATOM 65 CH2 TRP A 4 -0.223 -7.453 -4.033 1.00 0.00 C ATOM 0 H TRP A 4 -1.180 0.346 -3.937 1.00 0.00 H new ATOM 0 HA TRP A 4 0.180 -1.900 -2.551 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -1.911 -2.490 -3.523 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -1.613 -1.534 -4.960 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -0.028 -2.609 -6.858 1.00 0.00 H new ATOM 0 HE1 TRP A 4 0.608 -5.062 -7.391 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.343 -4.692 -2.392 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 0.540 -7.533 -6.030 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -1.023 -7.110 -2.068 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -0.094 -8.512 -3.866 1.00 0.00 H new ATOM 76 N GLU A 5 2.278 -1.848 -3.814 1.00 0.00 N ATOM 77 CA GLU A 5 3.563 -1.745 -4.496 1.00 0.00 C ATOM 78 C GLU A 5 4.332 -3.064 -4.501 1.00 0.00 C ATOM 79 O GLU A 5 4.688 -3.595 -3.449 1.00 0.00 O ATOM 80 CB GLU A 5 4.416 -0.656 -3.842 1.00 0.00 C ATOM 81 CG GLU A 5 5.312 0.084 -4.821 1.00 0.00 C ATOM 82 CD GLU A 5 4.533 0.740 -5.944 1.00 0.00 C ATOM 83 OE1 GLU A 5 4.317 0.080 -6.982 1.00 0.00 O ATOM 84 OE2 GLU A 5 4.138 1.914 -5.784 1.00 0.00 O1- ATOM 0 H GLU A 5 2.285 -2.433 -2.979 1.00 0.00 H new ATOM 0 HA GLU A 5 3.353 -1.486 -5.534 1.00 0.00 H new ATOM 0 HB2 GLU A 5 3.760 0.061 -3.349 1.00 0.00 H new ATOM 0 HB3 GLU A 5 5.034 -1.107 -3.066 1.00 0.00 H new ATOM 0 HG2 GLU A 5 5.879 0.845 -4.285 1.00 0.00 H new ATOM 0 HG3 GLU A 5 6.035 -0.613 -5.244 1.00 0.00 H new ATOM 91 N ASN A 6 4.614 -3.562 -5.699 1.00 0.00 N ATOM 92 CA ASN A 6 5.378 -4.796 -5.876 1.00 0.00 C ATOM 93 C ASN A 6 4.919 -5.921 -4.948 1.00 0.00 C ATOM 94 O ASN A 6 5.738 -6.715 -4.484 1.00 0.00 O ATOM 95 CB ASN A 6 6.866 -4.521 -5.653 1.00 0.00 C ATOM 96 CG ASN A 6 7.744 -5.280 -6.628 1.00 0.00 C ATOM 97 OD1 ASN A 6 8.598 -4.697 -7.296 1.00 0.00 O ATOM 98 ND2 ASN A 6 7.538 -6.589 -6.714 1.00 0.00 N ATOM 0 H ASN A 6 4.322 -3.126 -6.573 1.00 0.00 H new ATOM 0 HA ASN A 6 5.203 -5.133 -6.898 1.00 0.00 H new ATOM 0 HB2 ASN A 6 7.055 -3.452 -5.754 1.00 0.00 H new ATOM 0 HB3 ASN A 6 7.136 -4.798 -4.634 1.00 0.00 H new ATOM 0 HD21 ASN A 6 8.099 -7.153 -7.353 1.00 0.00 H new ATOM 0 HD22 ASN A 6 6.819 -7.031 -6.141 1.00 0.00 H new ATOM 105 N GLY A 7 3.617 -6.014 -4.699 1.00 0.00 N ATOM 106 CA GLY A 7 3.117 -7.082 -3.851 1.00 0.00 C ATOM 107 C GLY A 7 2.950 -6.695 -2.392 1.00 0.00 C ATOM 108 O GLY A 7 2.915 -7.569 -1.525 1.00 0.00 O ATOM 0 H GLY A 7 2.907 -5.379 -5.063 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.155 -7.417 -4.238 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.799 -7.930 -3.914 1.00 0.00 H new ATOM 112 N LYS A 8 2.853 -5.401 -2.101 1.00 0.00 N ATOM 113 CA LYS A 8 2.699 -4.964 -0.716 1.00 0.00 C ATOM 114 C LYS A 8 1.776 -3.753 -0.584 1.00 0.00 C ATOM 115 O LYS A 8 1.930 -2.755 -1.287 1.00 0.00 O ATOM 116 CB LYS A 8 4.069 -4.643 -0.112 1.00 0.00 C ATOM 117 CG LYS A 8 4.441 -5.538 1.059 1.00 0.00 C ATOM 118 CD LYS A 8 4.033 -4.918 2.386 1.00 0.00 C ATOM 119 CE LYS A 8 2.724 -5.501 2.894 1.00 0.00 C ATOM 120 NZ LYS A 8 2.662 -5.514 4.382 1.00 0.00 N1+ ATOM 0 H LYS A 8 2.877 -4.649 -2.790 1.00 0.00 H new ATOM 0 HA LYS A 8 2.236 -5.786 -0.169 1.00 0.00 H new ATOM 0 HB2 LYS A 8 4.830 -4.737 -0.887 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.077 -3.604 0.218 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.957 -6.508 0.945 1.00 0.00 H new ATOM 0 HG3 LYS A 8 5.516 -5.716 1.055 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.818 -5.086 3.124 1.00 0.00 H new ATOM 0 HD3 LYS A 8 3.931 -3.839 2.269 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.891 -4.919 2.501 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.609 -6.517 2.517 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.754 -5.919 4.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.442 -6.091 4.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.746 -4.542 4.741 1.00 0.00 H new ATOM 134 N TRP A 9 0.827 -3.853 0.347 1.00 0.00 N ATOM 135 CA TRP A 9 -0.122 -2.775 0.615 1.00 0.00 C ATOM 136 C TRP A 9 0.426 -1.855 1.706 1.00 0.00 C ATOM 137 O TRP A 9 0.801 -2.317 2.784 1.00 0.00 O ATOM 138 CB TRP A 9 -1.467 -3.359 1.059 1.00 0.00 C ATOM 139 CG TRP A 9 -2.374 -3.719 -0.069 1.00 0.00 C ATOM 140 CD1 TRP A 9 -2.771 -4.971 -0.393 1.00 0.00 C ATOM 141 CD2 TRP A 9 -3.010 -2.836 -1.003 1.00 0.00 C ATOM 142 NE1 TRP A 9 -3.602 -4.941 -1.486 1.00 0.00 N ATOM 143 CE2 TRP A 9 -3.766 -3.639 -1.879 1.00 0.00 C ATOM 144 CE3 TRP A 9 -3.012 -1.449 -1.190 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -4.514 -3.103 -2.924 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -3.757 -0.919 -2.228 1.00 0.00 C ATOM 147 CH2 TRP A 9 -4.497 -1.744 -3.084 1.00 0.00 C ATOM 0 H TRP A 9 0.696 -4.678 0.932 1.00 0.00 H new ATOM 0 HA TRP A 9 -0.267 -2.199 -0.299 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -1.284 -4.248 1.662 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -1.971 -2.636 1.701 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -2.476 -5.867 0.133 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -4.027 -5.754 -1.932 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -2.443 -0.805 -0.536 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -5.087 -3.737 -3.584 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -3.768 0.150 -2.381 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -5.066 -1.299 -3.887 1.00 0.00 H new ATOM 158 N THR A 10 0.479 -0.556 1.424 1.00 0.00 N ATOM 159 CA THR A 10 0.991 0.412 2.391 1.00 0.00 C ATOM 160 C THR A 10 -0.002 1.549 2.612 1.00 0.00 C ATOM 161 O THR A 10 -0.716 1.948 1.694 1.00 0.00 O ATOM 162 CB THR A 10 2.331 0.976 1.916 1.00 0.00 C ATOM 163 OG1 THR A 10 3.121 -0.040 1.323 1.00 0.00 O ATOM 164 CG2 THR A 10 3.145 1.601 3.028 1.00 0.00 C ATOM 0 H THR A 10 0.176 -0.150 0.539 1.00 0.00 H new ATOM 0 HA THR A 10 1.135 -0.105 3.340 1.00 0.00 H new ATOM 0 HB THR A 10 2.078 1.752 1.193 1.00 0.00 H new ATOM 0 HG1 THR A 10 3.973 0.341 1.024 1.00 0.00 H new ATOM 0 HG21 THR A 10 4.083 1.981 2.623 1.00 0.00 H new ATOM 0 HG22 THR A 10 2.583 2.422 3.473 1.00 0.00 H new ATOM 0 HG23 THR A 10 3.356 0.851 3.790 1.00 0.00 H new ATOM 172 N TRP A 11 -0.040 2.070 3.834 1.00 0.00 N ATOM 173 CA TRP A 11 -0.946 3.163 4.169 1.00 0.00 C ATOM 174 C TRP A 11 -0.261 4.511 3.975 1.00 0.00 C ATOM 175 O TRP A 11 0.521 4.948 4.820 1.00 0.00 O ATOM 176 CB TRP A 11 -1.435 3.028 5.613 1.00 0.00 C ATOM 177 CG TRP A 11 -2.413 4.092 6.011 1.00 0.00 C ATOM 178 CD1 TRP A 11 -2.157 5.193 6.776 1.00 0.00 C ATOM 179 CD2 TRP A 11 -3.803 4.155 5.667 1.00 0.00 C ATOM 180 NE1 TRP A 11 -3.301 5.937 6.929 1.00 0.00 N ATOM 181 CE2 TRP A 11 -4.325 5.322 6.258 1.00 0.00 C ATOM 182 CE3 TRP A 11 -4.658 3.341 4.916 1.00 0.00 C ATOM 183 CZ2 TRP A 11 -5.661 5.693 6.122 1.00 0.00 C ATOM 184 CZ3 TRP A 11 -5.983 3.711 4.783 1.00 0.00 C ATOM 185 CH2 TRP A 11 -6.473 4.878 5.382 1.00 0.00 C ATOM 0 H TRP A 11 0.545 1.754 4.608 1.00 0.00 H new ATOM 0 HA TRP A 11 -1.804 3.110 3.499 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -1.900 2.051 5.742 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -0.577 3.064 6.284 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -1.195 5.443 7.199 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -3.376 6.807 7.457 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -4.289 2.440 4.449 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -6.042 6.592 6.584 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -6.652 3.089 4.207 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -7.513 5.140 5.257 1.00 0.00 H new ATOM 196 N LYS A 12 -0.557 5.164 2.857 1.00 0.00 N ATOM 197 CA LYS A 12 0.033 6.461 2.553 1.00 0.00 C ATOM 198 C LYS A 12 -0.617 7.079 1.319 1.00 0.00 C ATOM 199 O LYS A 12 -0.708 8.301 1.200 1.00 0.00 O ATOM 200 CB LYS A 12 1.540 6.316 2.333 1.00 0.00 C ATOM 201 CG LYS A 12 2.334 7.553 2.724 1.00 0.00 C ATOM 202 CD LYS A 12 3.008 8.191 1.519 1.00 0.00 C ATOM 203 CE LYS A 12 1.992 8.618 0.472 1.00 0.00 C ATOM 204 NZ LYS A 12 2.637 9.299 -0.684 1.00 0.00 N1+ ATOM 0 H LYS A 12 -1.202 4.816 2.147 1.00 0.00 H new ATOM 0 HA LYS A 12 -0.143 7.122 3.402 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.903 5.465 2.909 1.00 0.00 H new ATOM 0 HB3 LYS A 12 1.726 6.092 1.282 1.00 0.00 H new ATOM 0 HG2 LYS A 12 1.670 8.277 3.196 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.089 7.283 3.463 1.00 0.00 H new ATOM 0 HD2 LYS A 12 3.586 9.057 1.841 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.711 7.484 1.078 1.00 0.00 H new ATOM 0 HE2 LYS A 12 1.445 7.743 0.119 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.262 9.288 0.927 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 1.910 9.574 -1.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 3.138 10.148 -0.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.315 8.651 -1.134 1.00 0.00 H new HETATM 218 N NH2 A 13 -1.197 6.244 0.464 1.00 0.00 N TER 219 NH2 A 13