USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=6 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+ -143:sc= 0.387 (180deg=0.0708) USER MOD Single : A 1 SER OG : rot 180:sc= 0.104 USER MOD Single : A 3 THR OG1 : rot -140:sc= -0.103 USER MOD Single : A 6 ASN : amide:sc= 0.151 X(o=0.15,f=-0.14) USER MOD Single : A 8 LYS NZ :NH3+ -168:sc=-0.00372 (180deg=-0.153) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0725) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -3.319 9.394 -0.106 1.00 0.00 N ATOM 2 CA SER A 1 -3.041 8.670 1.149 1.00 0.00 C ATOM 3 C SER A 1 -2.606 7.213 0.891 1.00 0.00 C ATOM 4 O SER A 1 -2.189 6.862 -0.216 1.00 0.00 O ATOM 5 CB SER A 1 -4.251 8.765 2.086 1.00 0.00 C ATOM 6 OG SER A 1 -3.815 8.598 3.420 1.00 0.00 O ATOM 0 H1 SER A 1 -2.999 10.380 -0.016 1.00 0.00 H new ATOM 0 H2 SER A 1 -2.813 8.936 -0.891 1.00 0.00 H new ATOM 0 H3 SER A 1 -4.341 9.378 -0.297 1.00 0.00 H new ATOM 0 HA SER A 1 -2.195 9.147 1.644 1.00 0.00 H new ATOM 0 HB2 SER A 1 -4.743 9.731 1.969 1.00 0.00 H new ATOM 0 HB3 SER A 1 -4.985 8.001 1.831 1.00 0.00 H new ATOM 0 HG SER A 1 -4.583 8.659 4.025 1.00 0.00 H new ATOM 14 N TRP A 2 -2.646 6.357 1.921 1.00 0.00 N ATOM 15 CA TRP A 2 -2.276 4.941 1.827 1.00 0.00 C ATOM 16 C TRP A 2 -3.477 3.994 1.658 1.00 0.00 C ATOM 17 O TRP A 2 -4.500 4.146 2.320 1.00 0.00 O ATOM 18 CB TRP A 2 -1.464 4.551 3.070 1.00 0.00 C ATOM 19 CG TRP A 2 -0.087 5.137 3.194 1.00 0.00 C ATOM 20 CD1 TRP A 2 0.264 6.186 3.974 1.00 0.00 C ATOM 21 CD2 TRP A 2 1.159 4.618 2.635 1.00 0.00 C ATOM 22 NE1 TRP A 2 1.637 6.353 3.937 1.00 0.00 N ATOM 23 CE2 TRP A 2 2.244 5.367 3.182 1.00 0.00 C ATOM 24 CE3 TRP A 2 1.484 3.554 1.762 1.00 0.00 C ATOM 25 CZ2 TRP A 2 3.585 5.056 2.901 1.00 0.00 C ATOM 26 CZ3 TRP A 2 2.825 3.258 1.441 1.00 0.00 C ATOM 27 CH2 TRP A 2 3.873 3.999 2.020 1.00 0.00 C ATOM 0 H TRP A 2 -2.941 6.635 2.857 1.00 0.00 H new ATOM 0 HA TRP A 2 -1.679 4.827 0.922 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -2.036 4.839 3.952 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -1.373 3.465 3.089 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -0.423 6.799 4.539 1.00 0.00 H new ATOM 0 HE1 TRP A 2 2.137 7.107 4.407 1.00 0.00 H new ATOM 0 HE3 TRP A 2 0.692 2.958 1.334 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 4.384 5.622 3.356 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 3.049 2.460 0.749 1.00 0.00 H new ATOM 0 HH2 TRP A 2 4.899 3.755 1.787 1.00 0.00 H new ATOM 38 N THR A 3 -3.315 2.969 0.808 1.00 0.00 N ATOM 39 CA THR A 3 -4.322 1.955 0.428 1.00 0.00 C ATOM 40 C THR A 3 -3.728 0.543 0.604 1.00 0.00 C ATOM 41 O THR A 3 -2.537 0.345 0.354 1.00 0.00 O ATOM 42 CB THR A 3 -4.754 2.165 -1.043 1.00 0.00 C ATOM 43 OG1 THR A 3 -4.794 3.538 -1.357 1.00 0.00 O ATOM 44 CG2 THR A 3 -6.160 1.655 -1.359 1.00 0.00 C ATOM 0 H THR A 3 -2.424 2.812 0.336 1.00 0.00 H new ATOM 0 HA THR A 3 -5.196 2.060 1.071 1.00 0.00 H new ATOM 0 HB THR A 3 -4.015 1.607 -1.618 1.00 0.00 H new ATOM 0 HG1 THR A 3 -5.574 3.722 -1.921 1.00 0.00 H new ATOM 0 HG21 THR A 3 -6.387 1.840 -2.409 1.00 0.00 H new ATOM 0 HG22 THR A 3 -6.212 0.585 -1.159 1.00 0.00 H new ATOM 0 HG23 THR A 3 -6.885 2.177 -0.734 1.00 0.00 H new ATOM 52 N TRP A 4 -4.531 -0.441 1.038 1.00 0.00 N ATOM 53 CA TRP A 4 -4.104 -1.843 1.188 1.00 0.00 C ATOM 54 C TRP A 4 -4.289 -2.612 -0.126 1.00 0.00 C ATOM 55 O TRP A 4 -5.355 -2.569 -0.748 1.00 0.00 O ATOM 56 CB TRP A 4 -4.855 -2.523 2.339 1.00 0.00 C ATOM 57 CG TRP A 4 -4.598 -3.999 2.481 1.00 0.00 C ATOM 58 CD1 TRP A 4 -5.344 -4.978 1.920 1.00 0.00 C ATOM 59 CD2 TRP A 4 -3.509 -4.686 3.173 1.00 0.00 C ATOM 60 NE1 TRP A 4 -4.833 -6.214 2.269 1.00 0.00 N ATOM 61 CE2 TRP A 4 -3.694 -6.094 3.037 1.00 0.00 C ATOM 62 CE3 TRP A 4 -2.379 -4.262 3.903 1.00 0.00 C ATOM 63 CZ2 TRP A 4 -2.805 -7.032 3.586 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -1.459 -5.188 4.428 1.00 0.00 C ATOM 65 CH2 TRP A 4 -1.665 -6.569 4.267 1.00 0.00 C ATOM 0 H TRP A 4 -5.505 -0.285 1.298 1.00 0.00 H new ATOM 0 HA TRP A 4 -3.042 -1.851 1.433 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -4.582 -2.030 3.272 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -5.925 -2.368 2.197 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -6.209 -4.818 1.293 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -5.247 -7.104 1.993 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -2.217 -3.206 4.062 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -2.993 -8.091 3.487 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -0.587 -4.835 4.959 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -0.949 -7.273 4.665 1.00 0.00 H new ATOM 76 N GLU A 5 -3.243 -3.324 -0.554 1.00 0.00 N ATOM 77 CA GLU A 5 -3.180 -3.894 -1.889 1.00 0.00 C ATOM 78 C GLU A 5 -2.310 -5.170 -1.889 1.00 0.00 C ATOM 79 O GLU A 5 -1.102 -5.069 -1.696 1.00 0.00 O ATOM 80 CB GLU A 5 -2.623 -2.793 -2.821 1.00 0.00 C ATOM 81 CG GLU A 5 -3.142 -2.860 -4.261 1.00 0.00 C ATOM 82 CD GLU A 5 -2.854 -4.201 -4.929 1.00 0.00 C ATOM 83 OE1 GLU A 5 -1.692 -4.393 -5.349 1.00 0.00 O ATOM 84 OE2 GLU A 5 -3.799 -5.017 -4.995 1.00 0.00 O ATOM 0 H GLU A 5 -2.421 -3.517 0.019 1.00 0.00 H new ATOM 0 HA GLU A 5 -4.163 -4.205 -2.242 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -2.874 -1.818 -2.402 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.535 -2.863 -2.836 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -4.217 -2.681 -4.264 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -2.684 -2.062 -4.845 1.00 0.00 H new ATOM 91 N ASN A 6 -2.899 -6.365 -2.079 1.00 0.00 N ATOM 92 CA ASN A 6 -2.204 -7.661 -2.227 1.00 0.00 C ATOM 93 C ASN A 6 -0.965 -7.820 -1.305 1.00 0.00 C ATOM 94 O ASN A 6 0.187 -7.891 -1.744 1.00 0.00 O ATOM 95 CB ASN A 6 -1.962 -7.912 -3.734 1.00 0.00 C ATOM 96 CG ASN A 6 -1.355 -9.268 -4.094 1.00 0.00 C ATOM 97 OD1 ASN A 6 -2.032 -10.172 -4.554 1.00 0.00 O ATOM 98 ND2 ASN A 6 -0.062 -9.440 -3.921 1.00 0.00 N ATOM 0 H ASN A 6 -3.913 -6.460 -2.136 1.00 0.00 H new ATOM 0 HA ASN A 6 -2.840 -8.466 -1.859 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -2.913 -7.810 -4.257 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -1.305 -7.129 -4.112 1.00 0.00 H new ATOM 0 HD21 ASN A 6 0.372 -10.328 -4.172 1.00 0.00 H new ATOM 0 HD22 ASN A 6 0.506 -8.685 -3.536 1.00 0.00 H new ATOM 105 N GLY A 7 -1.236 -7.981 -0.004 1.00 0.00 N ATOM 106 CA GLY A 7 -0.252 -8.296 1.033 1.00 0.00 C ATOM 107 C GLY A 7 0.544 -7.122 1.603 1.00 0.00 C ATOM 108 O GLY A 7 1.277 -7.323 2.571 1.00 0.00 O ATOM 0 H GLY A 7 -2.182 -7.892 0.367 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.771 -8.787 1.856 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.454 -9.019 0.624 1.00 0.00 H new ATOM 112 N LYS A 8 0.374 -5.907 1.068 1.00 0.00 N ATOM 113 CA LYS A 8 1.122 -4.719 1.489 1.00 0.00 C ATOM 114 C LYS A 8 0.265 -3.453 1.433 1.00 0.00 C ATOM 115 O LYS A 8 -0.895 -3.471 1.018 1.00 0.00 O ATOM 116 CB LYS A 8 2.394 -4.604 0.623 1.00 0.00 C ATOM 117 CG LYS A 8 2.083 -4.270 -0.846 1.00 0.00 C ATOM 118 CD LYS A 8 3.350 -4.320 -1.703 1.00 0.00 C ATOM 119 CE LYS A 8 3.042 -4.167 -3.195 1.00 0.00 C ATOM 120 NZ LYS A 8 2.294 -5.321 -3.728 1.00 0.00 N ATOM 0 H LYS A 8 -0.295 -5.720 0.321 1.00 0.00 H new ATOM 0 HA LYS A 8 1.413 -4.827 2.534 1.00 0.00 H new ATOM 0 HB2 LYS A 8 3.042 -3.832 1.038 1.00 0.00 H new ATOM 0 HB3 LYS A 8 2.946 -5.543 0.669 1.00 0.00 H new ATOM 0 HG2 LYS A 8 1.349 -4.976 -1.235 1.00 0.00 H new ATOM 0 HG3 LYS A 8 1.636 -3.278 -0.910 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.030 -3.528 -1.390 1.00 0.00 H new ATOM 0 HD3 LYS A 8 3.864 -5.266 -1.534 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.464 -3.256 -3.354 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.975 -4.053 -3.748 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.283 -5.278 -4.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.753 -6.203 -3.423 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.318 -5.297 -3.370 1.00 0.00 H new ATOM 134 N TRP A 9 0.874 -2.333 1.821 1.00 0.00 N ATOM 135 CA TRP A 9 0.326 -0.993 1.642 1.00 0.00 C ATOM 136 C TRP A 9 0.995 -0.303 0.451 1.00 0.00 C ATOM 137 O TRP A 9 2.213 -0.383 0.297 1.00 0.00 O ATOM 138 CB TRP A 9 0.549 -0.173 2.915 1.00 0.00 C ATOM 139 CG TRP A 9 -0.230 -0.608 4.114 1.00 0.00 C ATOM 140 CD1 TRP A 9 0.202 -1.452 5.080 1.00 0.00 C ATOM 141 CD2 TRP A 9 -1.548 -0.148 4.536 1.00 0.00 C ATOM 142 NE1 TRP A 9 -0.720 -1.477 6.107 1.00 0.00 N ATOM 143 CE2 TRP A 9 -1.773 -0.620 5.861 1.00 0.00 C ATOM 144 CE3 TRP A 9 -2.543 0.674 3.962 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -2.876 -0.209 6.623 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -3.670 1.068 4.705 1.00 0.00 C ATOM 147 CH2 TRP A 9 -3.824 0.650 6.039 1.00 0.00 C ATOM 0 H TRP A 9 1.785 -2.335 2.280 1.00 0.00 H new ATOM 0 HA TRP A 9 -0.743 -1.069 1.445 1.00 0.00 H new ATOM 0 HB2 TRP A 9 1.610 -0.204 3.163 1.00 0.00 H new ATOM 0 HB3 TRP A 9 0.302 0.867 2.702 1.00 0.00 H new ATOM 0 HD1 TRP A 9 1.122 -2.016 5.052 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -0.634 -2.056 6.942 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -2.437 1.004 2.939 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -2.996 -0.547 7.642 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -4.422 1.695 4.249 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -4.672 0.989 6.616 1.00 0.00 H new ATOM 158 N THR A 10 0.208 0.439 -0.333 1.00 0.00 N ATOM 159 CA THR A 10 0.666 1.300 -1.438 1.00 0.00 C ATOM 160 C THR A 10 0.123 2.723 -1.277 1.00 0.00 C ATOM 161 O THR A 10 -0.970 2.939 -0.748 1.00 0.00 O ATOM 162 CB THR A 10 0.290 0.682 -2.795 1.00 0.00 C ATOM 163 OG1 THR A 10 0.921 1.405 -3.828 1.00 0.00 O ATOM 164 CG2 THR A 10 -1.210 0.633 -3.088 1.00 0.00 C ATOM 0 H THR A 10 -0.805 0.460 -0.215 1.00 0.00 H new ATOM 0 HA THR A 10 1.753 1.368 -1.405 1.00 0.00 H new ATOM 0 HB THR A 10 0.629 -0.353 -2.746 1.00 0.00 H new ATOM 0 HG1 THR A 10 0.684 1.012 -4.694 1.00 0.00 H new ATOM 0 HG21 THR A 10 -1.375 0.181 -4.066 1.00 0.00 H new ATOM 0 HG22 THR A 10 -1.711 0.038 -2.324 1.00 0.00 H new ATOM 0 HG23 THR A 10 -1.615 1.645 -3.083 1.00 0.00 H new ATOM 172 N TRP A 11 0.917 3.714 -1.692 1.00 0.00 N ATOM 173 CA TRP A 11 0.513 5.121 -1.720 1.00 0.00 C ATOM 174 C TRP A 11 -0.327 5.413 -2.973 1.00 0.00 C ATOM 175 O TRP A 11 -0.069 4.854 -4.042 1.00 0.00 O ATOM 176 CB TRP A 11 1.760 6.011 -1.660 1.00 0.00 C ATOM 177 CG TRP A 11 1.481 7.481 -1.704 1.00 0.00 C ATOM 178 CD1 TRP A 11 1.377 8.237 -2.821 1.00 0.00 C ATOM 179 CD2 TRP A 11 1.229 8.380 -0.588 1.00 0.00 C ATOM 180 NE1 TRP A 11 1.072 9.538 -2.468 1.00 0.00 N ATOM 181 CE2 TRP A 11 0.996 9.691 -1.098 1.00 0.00 C ATOM 182 CE3 TRP A 11 1.174 8.212 0.810 1.00 0.00 C ATOM 183 CZ2 TRP A 11 0.756 10.792 -0.260 1.00 0.00 C ATOM 184 CZ3 TRP A 11 0.910 9.298 1.658 1.00 0.00 C ATOM 185 CH2 TRP A 11 0.722 10.589 1.133 1.00 0.00 C ATOM 0 H TRP A 11 1.870 3.559 -2.022 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.109 5.339 -0.852 1.00 0.00 H new ATOM 0 HB2 TRP A 11 2.307 5.786 -0.744 1.00 0.00 H new ATOM 0 HB3 TRP A 11 2.414 5.754 -2.493 1.00 0.00 H new ATOM 0 HD1 TRP A 11 1.511 7.880 -3.831 1.00 0.00 H new ATOM 0 HE1 TRP A 11 0.922 10.293 -3.138 1.00 0.00 H new ATOM 0 HE3 TRP A 11 1.338 7.233 1.235 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 0.600 11.776 -0.676 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.851 9.141 2.725 1.00 0.00 H new ATOM 0 HH2 TRP A 11 0.552 11.423 1.797 1.00 0.00 H new ATOM 196 N LYS A 12 -1.295 6.331 -2.848 1.00 0.00 N ATOM 197 CA LYS A 12 -2.222 6.743 -3.908 1.00 0.00 C ATOM 198 C LYS A 12 -2.358 8.272 -3.921 1.00 0.00 C ATOM 199 O LYS A 12 -2.254 8.934 -2.893 1.00 0.00 O ATOM 200 CB LYS A 12 -3.558 6.007 -3.661 1.00 0.00 C ATOM 201 CG LYS A 12 -4.357 5.694 -4.939 1.00 0.00 C ATOM 202 CD LYS A 12 -5.360 4.542 -4.729 1.00 0.00 C ATOM 203 CE LYS A 12 -4.712 3.159 -4.545 1.00 0.00 C ATOM 204 NZ LYS A 12 -3.952 2.735 -5.732 1.00 0.00 N ATOM 0 H LYS A 12 -1.459 6.826 -1.971 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.858 6.472 -4.899 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.353 5.073 -3.137 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.176 6.614 -3.000 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.894 6.587 -5.258 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.668 5.432 -5.742 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.970 4.763 -3.853 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.034 4.503 -5.585 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -4.048 3.184 -3.681 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.487 2.423 -4.331 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -3.663 1.742 -5.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.548 2.831 -6.579 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -3.107 3.332 -5.834 1.00 0.00 H new HETATM 218 N NH2 A 13 -2.588 8.869 -5.082 1.00 0.00 N TER 221 NH2 A 13