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+ -146:sc= 0.0286 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= 0.267 X(o=0.27,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+ 161:sc= 0 (180deg=-0.00301) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -3.796 9.020 -0.193 1.00 0.00 N ATOM 2 CA SER A 1 -3.119 8.485 1.007 1.00 0.00 C ATOM 3 C SER A 1 -2.615 7.046 0.776 1.00 0.00 C ATOM 4 O SER A 1 -2.309 6.673 -0.352 1.00 0.00 O ATOM 5 CB SER A 1 -4.041 8.628 2.230 1.00 0.00 C ATOM 6 OG SER A 1 -4.201 9.999 2.525 1.00 0.00 O ATOM 0 H1 SER A 1 -3.616 10.042 -0.267 1.00 0.00 H new ATOM 0 H2 SER A 1 -3.429 8.542 -1.041 1.00 0.00 H new ATOM 0 H3 SER A 1 -4.820 8.854 -0.117 1.00 0.00 H new ATOM 0 HA SER A 1 -2.223 9.071 1.211 1.00 0.00 H new ATOM 0 HB2 SER A 1 -5.009 8.171 2.027 1.00 0.00 H new ATOM 0 HB3 SER A 1 -3.615 8.106 3.086 1.00 0.00 H new ATOM 0 HG SER A 1 -4.789 10.100 3.303 1.00 0.00 H new ATOM 14 N TRP A 2 -2.436 6.250 1.832 1.00 0.00 N ATOM 15 CA TRP A 2 -2.073 4.834 1.735 1.00 0.00 C ATOM 16 C TRP A 2 -3.319 3.953 1.623 1.00 0.00 C ATOM 17 O TRP A 2 -4.294 4.189 2.325 1.00 0.00 O ATOM 18 CB TRP A 2 -1.248 4.465 2.982 1.00 0.00 C ATOM 19 CG TRP A 2 0.133 5.037 3.074 1.00 0.00 C ATOM 20 CD1 TRP A 2 0.534 6.040 3.889 1.00 0.00 C ATOM 21 CD2 TRP A 2 1.339 4.559 2.409 1.00 0.00 C ATOM 22 NE1 TRP A 2 1.894 6.243 3.738 1.00 0.00 N ATOM 23 CE2 TRP A 2 2.447 5.323 2.873 1.00 0.00 C ATOM 24 CE3 TRP A 2 1.612 3.508 1.508 1.00 0.00 C ATOM 25 CZ2 TRP A 2 3.763 5.073 2.447 1.00 0.00 C ATOM 26 CZ3 TRP A 2 2.922 3.241 1.071 1.00 0.00 C ATOM 27 CH2 TRP A 2 3.998 4.028 1.537 1.00 0.00 C ATOM 0 H TRP A 2 -2.541 6.575 2.793 1.00 0.00 H new ATOM 0 HA TRP A 2 -1.483 4.664 0.835 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -1.806 4.781 3.864 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -1.169 3.379 3.027 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -0.109 6.596 4.555 1.00 0.00 H new ATOM 0 HE1 TRP A 2 2.421 6.980 4.207 1.00 0.00 H new ATOM 0 HE3 TRP A 2 0.799 2.896 1.147 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 4.581 5.675 2.814 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 3.105 2.433 0.378 1.00 0.00 H new ATOM 0 HH2 TRP A 2 5.002 3.827 1.194 1.00 0.00 H new ATOM 38 N THR A 3 -3.257 2.896 0.795 1.00 0.00 N ATOM 39 CA THR A 3 -4.321 1.882 0.683 1.00 0.00 C ATOM 40 C THR A 3 -3.754 0.450 0.577 1.00 0.00 C ATOM 41 O THR A 3 -2.602 0.262 0.156 1.00 0.00 O ATOM 42 CB THR A 3 -5.281 2.243 -0.473 1.00 0.00 C ATOM 43 OG1 THR A 3 -6.553 1.728 -0.159 1.00 0.00 O ATOM 44 CG2 THR A 3 -4.909 1.740 -1.870 1.00 0.00 C ATOM 0 H THR A 3 -2.462 2.720 0.180 1.00 0.00 H new ATOM 0 HA THR A 3 -4.903 1.890 1.605 1.00 0.00 H new ATOM 0 HB THR A 3 -5.235 3.330 -0.541 1.00 0.00 H new ATOM 0 HG1 THR A 3 -7.181 1.947 -0.879 1.00 0.00 H new ATOM 0 HG21 THR A 3 -5.665 2.062 -2.586 1.00 0.00 H new ATOM 0 HG22 THR A 3 -3.940 2.148 -2.157 1.00 0.00 H new ATOM 0 HG23 THR A 3 -4.857 0.651 -1.863 1.00 0.00 H new ATOM 52 N TRP A 4 -4.484 -0.545 1.096 1.00 0.00 N ATOM 53 CA TRP A 4 -4.045 -1.942 1.193 1.00 0.00 C ATOM 54 C TRP A 4 -4.261 -2.731 -0.115 1.00 0.00 C ATOM 55 O TRP A 4 -5.386 -2.883 -0.580 1.00 0.00 O ATOM 56 CB TRP A 4 -4.729 -2.613 2.397 1.00 0.00 C ATOM 57 CG TRP A 4 -4.478 -4.089 2.568 1.00 0.00 C ATOM 58 CD1 TRP A 4 -5.289 -5.075 2.120 1.00 0.00 C ATOM 59 CD2 TRP A 4 -3.392 -4.762 3.285 1.00 0.00 C ATOM 60 NE1 TRP A 4 -4.767 -6.303 2.475 1.00 0.00 N ATOM 61 CE2 TRP A 4 -3.617 -6.168 3.221 1.00 0.00 C ATOM 62 CE3 TRP A 4 -2.258 -4.326 4.003 1.00 0.00 C ATOM 63 CZ2 TRP A 4 -2.777 -7.094 3.859 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -1.409 -5.246 4.639 1.00 0.00 C ATOM 65 CH2 TRP A 4 -1.671 -6.623 4.580 1.00 0.00 C ATOM 0 H TRP A 4 -5.421 -0.396 1.470 1.00 0.00 H new ATOM 0 HA TRP A 4 -2.967 -1.947 1.353 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -4.404 -2.103 3.304 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -5.804 -2.456 2.311 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -6.205 -4.924 1.569 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -5.181 -7.199 2.217 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -2.040 -3.270 4.064 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -2.980 -8.153 3.795 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -0.545 -4.890 5.180 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -1.021 -7.319 5.089 1.00 0.00 H new ATOM 76 N GLU A 5 -3.160 -3.211 -0.700 1.00 0.00 N ATOM 77 CA GLU A 5 -3.091 -3.885 -1.995 1.00 0.00 C ATOM 78 C GLU A 5 -2.285 -5.192 -1.881 1.00 0.00 C ATOM 79 O GLU A 5 -1.160 -5.179 -1.396 1.00 0.00 O ATOM 80 CB GLU A 5 -2.438 -2.923 -3.010 1.00 0.00 C ATOM 81 CG GLU A 5 -2.216 -3.476 -4.430 1.00 0.00 C ATOM 82 CD GLU A 5 -3.487 -3.541 -5.284 1.00 0.00 C ATOM 83 OE1 GLU A 5 -4.499 -4.081 -4.789 1.00 0.00 O ATOM 84 OE2 GLU A 5 -3.418 -3.063 -6.438 1.00 0.00 O ATOM 0 H GLU A 5 -2.244 -3.134 -0.257 1.00 0.00 H new ATOM 0 HA GLU A 5 -4.094 -4.148 -2.332 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -3.059 -2.031 -3.084 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.474 -2.608 -2.611 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -1.481 -2.853 -4.940 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -1.790 -4.477 -4.356 1.00 0.00 H new ATOM 91 N ASN A 6 -2.842 -6.315 -2.354 1.00 0.00 N ATOM 92 CA ASN A 6 -2.166 -7.607 -2.564 1.00 0.00 C ATOM 93 C ASN A 6 -1.207 -8.085 -1.438 1.00 0.00 C ATOM 94 O ASN A 6 -0.172 -8.692 -1.727 1.00 0.00 O ATOM 95 CB ASN A 6 -1.499 -7.554 -3.957 1.00 0.00 C ATOM 96 CG ASN A 6 -1.451 -8.907 -4.646 1.00 0.00 C ATOM 97 OD1 ASN A 6 -2.280 -9.225 -5.480 1.00 0.00 O ATOM 98 ND2 ASN A 6 -0.495 -9.744 -4.313 1.00 0.00 N ATOM 0 H ASN A 6 -3.827 -6.351 -2.615 1.00 0.00 H new ATOM 0 HA ASN A 6 -2.927 -8.386 -2.520 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -2.043 -6.851 -4.587 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -0.484 -7.170 -3.853 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -0.445 -10.663 -4.753 1.00 0.00 H new ATOM 0 HD22 ASN A 6 0.198 -9.475 -3.614 1.00 0.00 H new ATOM 105 N GLY A 7 -1.538 -7.832 -0.164 1.00 0.00 N ATOM 106 CA GLY A 7 -0.729 -8.204 1.009 1.00 0.00 C ATOM 107 C GLY A 7 0.112 -7.069 1.625 1.00 0.00 C ATOM 108 O GLY A 7 0.763 -7.291 2.654 1.00 0.00 O ATOM 0 H GLY A 7 -2.400 -7.349 0.088 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.395 -8.597 1.777 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.059 -9.015 0.723 1.00 0.00 H new ATOM 112 N LYS A 8 0.087 -5.850 1.055 1.00 0.00 N ATOM 113 CA LYS A 8 0.918 -4.726 1.489 1.00 0.00 C ATOM 114 C LYS A 8 0.148 -3.401 1.473 1.00 0.00 C ATOM 115 O LYS A 8 -1.024 -3.353 1.086 1.00 0.00 O ATOM 116 CB LYS A 8 2.196 -4.691 0.632 1.00 0.00 C ATOM 117 CG LYS A 8 1.957 -4.540 -0.886 1.00 0.00 C ATOM 118 CD LYS A 8 3.145 -3.881 -1.606 1.00 0.00 C ATOM 119 CE LYS A 8 4.491 -4.588 -1.383 1.00 0.00 C ATOM 120 NZ LYS A 8 5.576 -3.608 -1.192 1.00 0.00 N ATOM 0 H LYS A 8 -0.522 -5.621 0.269 1.00 0.00 H new ATOM 0 HA LYS A 8 1.207 -4.870 2.530 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.821 -3.864 0.971 1.00 0.00 H new ATOM 0 HB3 LYS A 8 2.759 -5.608 0.807 1.00 0.00 H new ATOM 0 HG2 LYS A 8 1.772 -5.522 -1.321 1.00 0.00 H new ATOM 0 HG3 LYS A 8 1.060 -3.944 -1.052 1.00 0.00 H new ATOM 0 HD2 LYS A 8 2.936 -3.852 -2.675 1.00 0.00 H new ATOM 0 HD3 LYS A 8 3.231 -2.848 -1.270 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.425 -5.238 -0.510 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.718 -5.225 -2.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 6.475 -4.110 -1.043 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 5.652 -3.005 -2.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 5.368 -3.017 -0.362 1.00 0.00 H new ATOM 134 N TRP A 9 0.797 -2.292 1.839 1.00 0.00 N ATOM 135 CA TRP A 9 0.262 -0.937 1.641 1.00 0.00 C ATOM 136 C TRP A 9 0.954 -0.299 0.438 1.00 0.00 C ATOM 137 O TRP A 9 2.167 -0.453 0.254 1.00 0.00 O ATOM 138 CB TRP A 9 0.422 -0.040 2.878 1.00 0.00 C ATOM 139 CG TRP A 9 -0.321 -0.463 4.111 1.00 0.00 C ATOM 140 CD1 TRP A 9 0.203 -1.186 5.122 1.00 0.00 C ATOM 141 CD2 TRP A 9 -1.656 -0.060 4.556 1.00 0.00 C ATOM 142 NE1 TRP A 9 -0.710 -1.274 6.153 1.00 0.00 N ATOM 143 CE2 TRP A 9 -1.852 -0.553 5.878 1.00 0.00 C ATOM 144 CE3 TRP A 9 -2.699 0.715 4.003 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -3.011 -0.284 6.623 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -3.868 0.993 4.739 1.00 0.00 C ATOM 147 CH2 TRP A 9 -4.030 0.488 6.039 1.00 0.00 C ATOM 0 H TRP A 9 1.715 -2.307 2.284 1.00 0.00 H new ATOM 0 HA TRP A 9 -0.809 -1.030 1.464 1.00 0.00 H new ATOM 0 HB2 TRP A 9 1.483 0.019 3.122 1.00 0.00 H new ATOM 0 HB3 TRP A 9 0.099 0.967 2.614 1.00 0.00 H new ATOM 0 HD1 TRP A 9 1.188 -1.629 5.124 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -0.559 -1.806 7.010 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -2.599 1.101 2.999 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -3.118 -0.664 7.628 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -4.646 1.600 4.299 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -4.936 0.692 6.589 1.00 0.00 H new ATOM 158 N THR A 10 0.203 0.498 -0.336 1.00 0.00 N ATOM 159 CA THR A 10 0.667 1.269 -1.499 1.00 0.00 C ATOM 160 C THR A 10 0.077 2.686 -1.421 1.00 0.00 C ATOM 161 O THR A 10 -1.065 2.874 -0.995 1.00 0.00 O ATOM 162 CB THR A 10 0.339 0.485 -2.782 1.00 0.00 C ATOM 163 OG1 THR A 10 1.147 0.952 -3.830 1.00 0.00 O ATOM 164 CG2 THR A 10 -1.120 0.526 -3.233 1.00 0.00 C ATOM 0 H THR A 10 -0.793 0.629 -0.159 1.00 0.00 H new ATOM 0 HA THR A 10 1.749 1.402 -1.508 1.00 0.00 H new ATOM 0 HB THR A 10 0.538 -0.557 -2.532 1.00 0.00 H new ATOM 0 HG1 THR A 10 0.942 0.453 -4.648 1.00 0.00 H new ATOM 0 HG21 THR A 10 -1.235 -0.059 -4.145 1.00 0.00 H new ATOM 0 HG22 THR A 10 -1.754 0.108 -2.451 1.00 0.00 H new ATOM 0 HG23 THR A 10 -1.413 1.558 -3.425 1.00 0.00 H new ATOM 172 N TRP A 11 0.899 3.707 -1.698 1.00 0.00 N ATOM 173 CA TRP A 11 0.458 5.111 -1.742 1.00 0.00 C ATOM 174 C TRP A 11 -0.463 5.368 -2.950 1.00 0.00 C ATOM 175 O TRP A 11 -0.465 4.599 -3.914 1.00 0.00 O ATOM 176 CB TRP A 11 1.697 6.025 -1.803 1.00 0.00 C ATOM 177 CG TRP A 11 1.456 7.511 -1.778 1.00 0.00 C ATOM 178 CD1 TRP A 11 1.446 8.336 -2.851 1.00 0.00 C ATOM 179 CD2 TRP A 11 1.205 8.385 -0.634 1.00 0.00 C ATOM 180 NE1 TRP A 11 1.187 9.633 -2.444 1.00 0.00 N ATOM 181 CE2 TRP A 11 1.050 9.726 -1.079 1.00 0.00 C ATOM 182 CE3 TRP A 11 1.117 8.174 0.757 1.00 0.00 C ATOM 183 CZ2 TRP A 11 0.815 10.793 -0.197 1.00 0.00 C ATOM 184 CZ3 TRP A 11 0.898 9.232 1.659 1.00 0.00 C ATOM 185 CH2 TRP A 11 0.754 10.540 1.183 1.00 0.00 C ATOM 0 H TRP A 11 1.891 3.584 -1.899 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.116 5.331 -0.842 1.00 0.00 H new ATOM 0 HB2 TRP A 11 2.344 5.773 -0.963 1.00 0.00 H new ATOM 0 HB3 TRP A 11 2.248 5.787 -2.713 1.00 0.00 H new ATOM 0 HD1 TRP A 11 1.615 8.028 -3.872 1.00 0.00 H new ATOM 0 HE1 TRP A 11 1.107 10.426 -3.081 1.00 0.00 H new ATOM 0 HE3 TRP A 11 1.221 7.170 1.142 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 0.683 11.796 -0.575 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.841 9.034 2.719 1.00 0.00 H new ATOM 0 HH2 TRP A 11 0.596 11.353 1.876 1.00 0.00 H new ATOM 196 N LYS A 12 -1.225 6.468 -2.910 1.00 0.00 N ATOM 197 CA LYS A 12 -2.089 6.954 -3.990 1.00 0.00 C ATOM 198 C LYS A 12 -1.808 8.421 -4.321 1.00 0.00 C ATOM 199 O LYS A 12 -1.682 9.268 -3.445 1.00 0.00 O ATOM 200 CB LYS A 12 -3.563 6.752 -3.604 1.00 0.00 C ATOM 201 CG LYS A 12 -3.987 5.288 -3.815 1.00 0.00 C ATOM 202 CD LYS A 12 -5.507 5.057 -3.788 1.00 0.00 C ATOM 203 CE LYS A 12 -6.347 5.957 -4.710 1.00 0.00 C ATOM 204 NZ LYS A 12 -5.805 6.062 -6.078 1.00 0.00 N ATOM 0 H LYS A 12 -1.257 7.069 -2.087 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.872 6.376 -4.889 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.712 7.032 -2.561 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.194 7.408 -4.204 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.596 4.944 -4.773 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.525 4.674 -3.043 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.700 4.018 -4.055 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.856 5.194 -2.765 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -7.364 5.567 -4.759 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.409 6.954 -4.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.550 6.396 -6.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.012 6.735 -6.087 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.470 5.129 -6.391 1.00 0.00 H new HETATM 218 N NH2 A 13 -1.731 8.734 -5.608 1.00 0.00 N TER 221 NH2 A 13