USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 104 hydrogens (2 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+ 173:sc= 0.601 (180deg=0.581) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 160:sc= 0 USER MOD Single : A 7 ASN : amide:sc= 1.25 K(o=1.3,f=-0.07) USER MOD Single : A 8 LYS NZ :NH3+ 141:sc= -0.282 (180deg=-1.95!) 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 -3.993 8.930 0.055 1.00 0.00 N ATOM 2 CA SER A 1 -3.296 8.378 1.232 1.00 0.00 C ATOM 3 C SER A 1 -2.919 6.904 1.044 1.00 0.00 C ATOM 4 O SER A 1 -3.099 6.345 -0.042 1.00 0.00 O ATOM 5 CB SER A 1 -4.155 8.599 2.478 1.00 0.00 C ATOM 6 OG SER A 1 -5.379 7.905 2.350 1.00 0.00 O ATOM 0 H1 SER A 1 -4.333 9.889 0.271 1.00 0.00 H new ATOM 0 H2 SER A 1 -3.337 8.968 -0.751 1.00 0.00 H new ATOM 0 H3 SER A 1 -4.802 8.322 -0.186 1.00 0.00 H new ATOM 0 HA SER A 1 -2.352 8.908 1.359 1.00 0.00 H new ATOM 0 HB2 SER A 1 -3.622 8.253 3.363 1.00 0.00 H new ATOM 0 HB3 SER A 1 -4.344 9.664 2.616 1.00 0.00 H new ATOM 0 HG SER A 1 -5.923 8.050 3.152 1.00 0.00 H new ATOM 14 N TRP A 2 -2.300 6.285 2.062 1.00 0.00 N ATOM 15 CA TRP A 2 -2.046 4.848 2.062 1.00 0.00 C ATOM 16 C TRP A 2 -3.356 4.065 2.084 1.00 0.00 C ATOM 17 O TRP A 2 -4.170 4.222 2.989 1.00 0.00 O ATOM 18 CB TRP A 2 -1.141 4.402 3.227 1.00 0.00 C ATOM 19 CG TRP A 2 0.263 4.929 3.238 1.00 0.00 C ATOM 20 CD1 TRP A 2 0.805 5.703 4.206 1.00 0.00 C ATOM 21 CD2 TRP A 2 1.358 4.623 2.318 1.00 0.00 C ATOM 22 NE1 TRP A 2 2.138 5.935 3.926 1.00 0.00 N ATOM 23 CE2 TRP A 2 2.546 5.242 2.807 1.00 0.00 C ATOM 24 CE3 TRP A 2 1.480 3.834 1.155 1.00 0.00 C ATOM 25 CZ2 TRP A 2 3.792 5.086 2.179 1.00 0.00 C ATOM 26 CZ3 TRP A 2 2.722 3.670 0.514 1.00 0.00 C ATOM 27 CH2 TRP A 2 3.876 4.294 1.022 1.00 0.00 C ATOM 0 H TRP A 2 -1.967 6.767 2.897 1.00 0.00 H new ATOM 0 HA TRP A 2 -1.512 4.629 1.137 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -1.621 4.696 4.161 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -1.094 3.313 3.222 1.00 0.00 H new ATOM 0 HD1 TRP A 2 0.276 6.082 5.068 1.00 0.00 H new ATOM 0 HE1 TRP A 2 2.744 6.543 4.478 1.00 0.00 H new ATOM 0 HE3 TRP A 2 0.605 3.347 0.750 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 4.672 5.567 2.579 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 2.790 3.060 -0.375 1.00 0.00 H new ATOM 0 HH2 TRP A 2 4.825 4.164 0.523 1.00 0.00 H new ATOM 38 N THR A 3 -3.535 3.211 1.074 1.00 0.00 N ATOM 39 CA THR A 3 -4.626 2.233 0.969 1.00 0.00 C ATOM 40 C THR A 3 -4.065 0.865 0.582 1.00 0.00 C ATOM 41 O THR A 3 -2.942 0.764 0.080 1.00 0.00 O ATOM 42 CB THR A 3 -5.684 2.683 -0.043 1.00 0.00 C ATOM 43 OG1 THR A 3 -5.092 2.718 -1.318 1.00 0.00 O ATOM 44 CG2 THR A 3 -6.289 4.051 0.288 1.00 0.00 C ATOM 0 H THR A 3 -2.901 3.178 0.275 1.00 0.00 H new ATOM 0 HA THR A 3 -5.110 2.158 1.943 1.00 0.00 H new ATOM 0 HB THR A 3 -6.506 1.968 -0.009 1.00 0.00 H new ATOM 0 HG1 THR A 3 -5.791 2.685 -2.004 1.00 0.00 H new ATOM 0 HG21 THR A 3 -7.031 4.313 -0.466 1.00 0.00 H new ATOM 0 HG22 THR A 3 -6.766 4.011 1.267 1.00 0.00 H new ATOM 0 HG23 THR A 3 -5.501 4.804 0.299 1.00 0.00 H new ATOM 52 N TRP A 4 -4.793 -0.188 0.944 1.00 0.00 N ATOM 53 CA TRP A 4 -4.339 -1.568 0.859 1.00 0.00 C ATOM 54 C TRP A 4 -4.665 -2.240 -0.480 1.00 0.00 C ATOM 55 O TRP A 4 -5.754 -2.080 -1.025 1.00 0.00 O ATOM 56 CB TRP A 4 -4.966 -2.300 2.048 1.00 0.00 C ATOM 57 CG TRP A 4 -4.728 -3.772 2.140 1.00 0.00 C ATOM 58 CD1 TRP A 4 -5.632 -4.728 1.835 1.00 0.00 C ATOM 59 CD2 TRP A 4 -3.551 -4.469 2.647 1.00 0.00 C ATOM 60 NE1 TRP A 4 -5.103 -5.968 2.135 1.00 0.00 N ATOM 61 CE2 TRP A 4 -3.837 -5.866 2.671 1.00 0.00 C ATOM 62 CE3 TRP A 4 -2.294 -4.056 3.137 1.00 0.00 C ATOM 63 CZ2 TRP A 4 -2.923 -6.812 3.158 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -1.360 -4.996 3.610 1.00 0.00 C ATOM 65 CH2 TRP A 4 -1.672 -6.369 3.626 1.00 0.00 C ATOM 0 H TRP A 4 -5.739 -0.100 1.314 1.00 0.00 H new ATOM 0 HA TRP A 4 -3.251 -1.605 0.903 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -4.595 -1.839 2.963 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -6.043 -2.132 2.020 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -6.614 -4.551 1.422 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -5.589 -6.851 1.979 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -2.046 -3.005 3.149 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -3.175 -7.862 3.174 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -0.396 -4.662 3.964 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -0.951 -7.082 3.998 1.00 0.00 H new ATOM 76 N GLU A 5 -3.709 -3.030 -0.984 1.00 0.00 N ATOM 77 CA GLU A 5 -3.728 -3.646 -2.318 1.00 0.00 C ATOM 78 C GLU A 5 -3.761 -5.186 -2.253 1.00 0.00 C ATOM 79 O GLU A 5 -3.402 -5.874 -3.204 1.00 0.00 O ATOM 80 CB GLU A 5 -2.533 -3.101 -3.129 1.00 0.00 C ATOM 81 CG GLU A 5 -2.758 -3.145 -4.650 1.00 0.00 C ATOM 82 CD GLU A 5 -3.925 -2.254 -5.085 1.00 0.00 C ATOM 83 OE1 GLU A 5 -3.780 -1.018 -4.964 1.00 0.00 O ATOM 84 OE2 GLU A 5 -4.949 -2.825 -5.523 1.00 0.00 O ATOM 0 H GLU A 5 -2.870 -3.267 -0.455 1.00 0.00 H new ATOM 0 HA GLU A 5 -4.651 -3.373 -2.830 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -2.338 -2.072 -2.827 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.642 -3.680 -2.884 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -1.849 -2.826 -5.160 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -2.952 -4.172 -4.958 1.00 0.00 H new ATOM 91 N GLY A 6 -4.152 -5.744 -1.102 1.00 0.00 N ATOM 92 CA GLY A 6 -4.292 -7.186 -0.885 1.00 0.00 C ATOM 93 C GLY A 6 -3.081 -7.845 -0.221 1.00 0.00 C ATOM 94 O GLY A 6 -3.198 -8.982 0.226 1.00 0.00 O ATOM 0 H GLY A 6 -4.385 -5.191 -0.277 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -5.172 -7.365 -0.267 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -4.473 -7.670 -1.845 1.00 0.00 H new ATOM 98 N ASN A 7 -1.910 -7.193 -0.230 1.00 0.00 N ATOM 99 CA ASN A 7 -0.690 -7.641 0.471 1.00 0.00 C ATOM 100 C ASN A 7 0.255 -6.516 0.925 1.00 0.00 C ATOM 101 O ASN A 7 1.073 -6.731 1.818 1.00 0.00 O ATOM 102 CB ASN A 7 0.094 -8.609 -0.446 1.00 0.00 C ATOM 103 CG ASN A 7 0.093 -10.063 0.001 1.00 0.00 C ATOM 104 OD1 ASN A 7 1.129 -10.702 0.075 1.00 0.00 O ATOM 105 ND2 ASN A 7 -1.051 -10.648 0.277 1.00 0.00 N ATOM 0 H ASN A 7 -1.778 -6.317 -0.736 1.00 0.00 H new ATOM 0 HA ASN A 7 -1.039 -8.124 1.384 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -0.326 -8.553 -1.450 1.00 0.00 H new ATOM 0 HB3 ASN A 7 1.126 -8.266 -0.512 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -1.068 -11.630 0.551 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -1.921 -10.120 0.217 1.00 0.00 H new ATOM 112 N LYS A 8 0.153 -5.330 0.320 1.00 0.00 N ATOM 113 CA LYS A 8 0.900 -4.125 0.670 1.00 0.00 C ATOM 114 C LYS A 8 -0.014 -2.902 0.660 1.00 0.00 C ATOM 115 O LYS A 8 -1.197 -2.985 0.318 1.00 0.00 O ATOM 116 CB LYS A 8 2.116 -3.963 -0.263 1.00 0.00 C ATOM 117 CG LYS A 8 1.778 -3.988 -1.767 1.00 0.00 C ATOM 118 CD LYS A 8 3.023 -3.855 -2.659 1.00 0.00 C ATOM 119 CE LYS A 8 3.508 -2.406 -2.787 1.00 0.00 C ATOM 120 NZ LYS A 8 4.295 -1.966 -1.623 1.00 0.00 N ATOM 0 H LYS A 8 -0.483 -5.179 -0.463 1.00 0.00 H new ATOM 0 HA LYS A 8 1.283 -4.222 1.686 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.612 -3.021 -0.031 1.00 0.00 H new ATOM 0 HB3 LYS A 8 2.829 -4.760 -0.051 1.00 0.00 H new ATOM 0 HG2 LYS A 8 1.265 -4.920 -2.004 1.00 0.00 H new ATOM 0 HG3 LYS A 8 1.086 -3.177 -1.993 1.00 0.00 H new ATOM 0 HD2 LYS A 8 3.826 -4.467 -2.249 1.00 0.00 H new ATOM 0 HD3 LYS A 8 2.798 -4.247 -3.651 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.114 -2.308 -3.688 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.647 -1.748 -2.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 5.088 -1.374 -1.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.689 -1.415 -0.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 4.665 -2.798 -1.120 1.00 0.00 H new ATOM 134 N TRP A 9 0.558 -1.764 1.041 1.00 0.00 N ATOM 135 CA TRP A 9 -0.055 -0.447 0.954 1.00 0.00 C ATOM 136 C TRP A 9 0.532 0.312 -0.241 1.00 0.00 C ATOM 137 O TRP A 9 1.720 0.179 -0.533 1.00 0.00 O ATOM 138 CB TRP A 9 0.228 0.323 2.254 1.00 0.00 C ATOM 139 CG TRP A 9 -0.316 -0.276 3.516 1.00 0.00 C ATOM 140 CD1 TRP A 9 0.368 -1.089 4.353 1.00 0.00 C ATOM 141 CD2 TRP A 9 -1.609 -0.043 4.154 1.00 0.00 C ATOM 142 NE1 TRP A 9 -0.423 -1.405 5.441 1.00 0.00 N ATOM 143 CE2 TRP A 9 -1.636 -0.751 5.391 1.00 0.00 C ATOM 144 CE3 TRP A 9 -2.737 0.742 3.840 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -2.729 -0.689 6.270 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -3.847 0.801 4.705 1.00 0.00 C ATOM 147 CH2 TRP A 9 -3.845 0.089 5.918 1.00 0.00 C ATOM 0 H TRP A 9 1.499 -1.735 1.434 1.00 0.00 H new ATOM 0 HA TRP A 9 -1.132 -0.546 0.817 1.00 0.00 H new ATOM 0 HB2 TRP A 9 1.308 0.425 2.362 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -0.179 1.329 2.151 1.00 0.00 H new ATOM 0 HD1 TRP A 9 1.378 -1.438 4.195 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -0.145 -2.042 6.187 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -2.750 1.308 2.920 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -2.712 -1.232 7.204 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -4.706 1.397 4.435 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -4.699 0.140 6.577 1.00 0.00 H new ATOM 158 N THR A 10 -0.310 1.070 -0.947 1.00 0.00 N ATOM 159 CA THR A 10 0.100 2.048 -1.970 1.00 0.00 C ATOM 160 C THR A 10 -0.538 3.400 -1.660 1.00 0.00 C ATOM 161 O THR A 10 -1.536 3.472 -0.938 1.00 0.00 O ATOM 162 CB THR A 10 -0.190 1.582 -3.405 1.00 0.00 C ATOM 163 OG1 THR A 10 0.625 2.353 -4.257 1.00 0.00 O ATOM 164 CG2 THR A 10 -1.644 1.741 -3.867 1.00 0.00 C ATOM 0 H THR A 10 -1.321 1.023 -0.824 1.00 0.00 H new ATOM 0 HA THR A 10 1.184 2.148 -1.925 1.00 0.00 H new ATOM 0 HB THR A 10 0.013 0.511 -3.436 1.00 0.00 H new ATOM 0 HG1 THR A 10 0.472 2.085 -5.187 1.00 0.00 H new ATOM 0 HG21 THR A 10 -1.741 1.383 -4.892 1.00 0.00 H new ATOM 0 HG22 THR A 10 -2.298 1.160 -3.216 1.00 0.00 H new ATOM 0 HG23 THR A 10 -1.927 2.793 -3.821 1.00 0.00 H new ATOM 172 N TRP A 11 0.083 4.474 -2.150 1.00 0.00 N ATOM 173 CA TRP A 11 -0.324 5.858 -1.905 1.00 0.00 C ATOM 174 C TRP A 11 -1.180 6.349 -3.071 1.00 0.00 C ATOM 175 O TRP A 11 -0.751 6.357 -4.227 1.00 0.00 O ATOM 176 CB TRP A 11 0.882 6.760 -1.653 1.00 0.00 C ATOM 177 CG TRP A 11 0.512 8.154 -1.239 1.00 0.00 C ATOM 178 CD1 TRP A 11 0.259 9.183 -2.078 1.00 0.00 C ATOM 179 CD2 TRP A 11 0.306 8.680 0.107 1.00 0.00 C ATOM 180 NE1 TRP A 11 -0.039 10.316 -1.343 1.00 0.00 N ATOM 181 CE2 TRP A 11 -0.035 10.059 0.011 1.00 0.00 C ATOM 182 CE3 TRP A 11 0.366 8.126 1.403 1.00 0.00 C ATOM 183 CZ2 TRP A 11 -0.291 10.851 1.142 1.00 0.00 C ATOM 184 CZ3 TRP A 11 0.113 8.907 2.547 1.00 0.00 C ATOM 185 CH2 TRP A 11 -0.216 10.268 2.419 1.00 0.00 C ATOM 0 H TRP A 11 0.908 4.402 -2.746 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.926 5.898 -0.997 1.00 0.00 H new ATOM 0 HB2 TRP A 11 1.504 6.313 -0.878 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.486 6.807 -2.559 1.00 0.00 H new ATOM 0 HD1 TRP A 11 0.285 9.129 -3.156 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -0.237 11.229 -1.752 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.611 7.081 1.520 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -0.543 11.896 1.032 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.172 8.458 3.528 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -0.410 10.863 3.299 1.00 0.00 H new ATOM 196 N LYS A 12 -2.404 6.754 -2.744 1.00 0.00 N ATOM 197 CA LYS A 12 -3.421 7.251 -3.666 1.00 0.00 C ATOM 198 C LYS A 12 -3.477 8.783 -3.619 1.00 0.00 C ATOM 199 O LYS A 12 -3.066 9.417 -2.654 1.00 0.00 O ATOM 200 CB LYS A 12 -4.758 6.594 -3.277 1.00 0.00 C ATOM 201 CG LYS A 12 -4.766 5.063 -3.444 1.00 0.00 C ATOM 202 CD LYS A 12 -4.593 4.598 -4.896 1.00 0.00 C ATOM 203 CE LYS A 12 -4.845 3.091 -4.984 1.00 0.00 C ATOM 204 NZ LYS A 12 -4.461 2.542 -6.296 1.00 0.00 N ATOM 0 H LYS A 12 -2.730 6.744 -1.778 1.00 0.00 H new ATOM 0 HA LYS A 12 -3.186 6.990 -4.698 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.985 6.839 -2.239 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.554 7.022 -3.887 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.967 4.636 -2.838 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.705 4.669 -3.056 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.287 5.132 -5.545 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.587 4.830 -5.246 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -4.283 2.583 -4.200 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.900 2.889 -4.801 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -4.648 1.519 -6.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.015 3.007 -7.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -3.448 2.711 -6.460 1.00 0.00 H new HETATM 218 N NH2 A 13 -4.002 9.411 -4.660 1.00 0.00 N TER 221 NH2 A 13