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+ 158:sc= 1.96 (180deg=1.33) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot -55:sc= 1.04 USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,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 -5.224 6.201 2.929 1.00 0.00 N ATOM 2 CA SER A 1 -5.631 5.150 1.959 1.00 0.00 C ATOM 3 C SER A 1 -4.578 4.054 1.859 1.00 0.00 C ATOM 4 O SER A 1 -3.539 4.113 2.515 1.00 0.00 O ATOM 5 CB SER A 1 -5.846 5.803 0.592 1.00 0.00 C ATOM 6 OG SER A 1 -4.610 6.058 -0.052 1.00 0.00 O ATOM 0 H1 SER A 1 -5.733 7.083 2.719 1.00 0.00 H new ATOM 0 H2 SER A 1 -5.454 5.890 3.894 1.00 0.00 H new ATOM 0 H3 SER A 1 -4.200 6.366 2.853 1.00 0.00 H new ATOM 0 HA SER A 1 -6.555 4.686 2.303 1.00 0.00 H new ATOM 0 HB2 SER A 1 -6.458 5.152 -0.033 1.00 0.00 H new ATOM 0 HB3 SER A 1 -6.395 6.736 0.714 1.00 0.00 H new ATOM 0 HG SER A 1 -4.775 6.474 -0.924 1.00 0.00 H new ATOM 14 N TRP A 2 -4.860 3.051 1.036 1.00 0.00 N ATOM 15 CA TRP A 2 -3.946 1.932 0.849 1.00 0.00 C ATOM 16 C TRP A 2 -3.296 1.975 -0.528 1.00 0.00 C ATOM 17 O TRP A 2 -3.971 2.165 -1.541 1.00 0.00 O ATOM 18 CB TRP A 2 -4.697 0.615 1.027 1.00 0.00 C ATOM 19 CG TRP A 2 -4.992 0.318 2.460 1.00 0.00 C ATOM 20 CD1 TRP A 2 -6.215 0.213 3.055 1.00 0.00 C ATOM 21 CD2 TRP A 2 -4.026 0.107 3.483 1.00 0.00 C ATOM 22 NE1 TRP A 2 -6.062 -0.065 4.394 1.00 0.00 N ATOM 23 CE2 TRP A 2 -4.722 -0.133 4.679 1.00 0.00 C ATOM 24 CE3 TRP A 2 -2.634 0.096 3.495 1.00 0.00 C ATOM 25 CZ2 TRP A 2 -4.065 -0.382 5.882 1.00 0.00 C ATOM 26 CZ3 TRP A 2 -1.982 -0.148 4.681 1.00 0.00 C ATOM 27 CH2 TRP A 2 -2.695 -0.386 5.864 1.00 0.00 C ATOM 0 H TRP A 2 -5.717 2.990 0.486 1.00 0.00 H new ATOM 0 HA TRP A 2 -3.158 2.008 1.599 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -5.631 0.654 0.467 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -4.106 -0.197 0.605 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -7.163 0.331 2.550 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -6.820 -0.198 5.064 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -2.076 0.276 2.588 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -4.614 -0.565 6.794 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -0.902 -0.156 4.701 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -2.154 -0.576 6.779 1.00 0.00 H new ATOM 38 N THR A 3 -1.984 1.786 -0.557 1.00 0.00 N ATOM 39 CA THR A 3 -1.235 1.787 -1.805 1.00 0.00 C ATOM 40 C THR A 3 -0.552 0.441 -2.001 1.00 0.00 C ATOM 41 O THR A 3 0.132 -0.053 -1.105 1.00 0.00 O ATOM 42 CB THR A 3 -0.197 2.910 -1.805 1.00 0.00 C ATOM 43 OG1 THR A 3 0.622 2.836 -0.651 1.00 0.00 O ATOM 44 CG2 THR A 3 -0.811 4.293 -1.845 1.00 0.00 C ATOM 0 H THR A 3 -1.414 1.629 0.274 1.00 0.00 H new ATOM 0 HA THR A 3 -1.928 1.957 -2.629 1.00 0.00 H new ATOM 0 HB THR A 3 0.387 2.763 -2.714 1.00 0.00 H new ATOM 0 HG1 THR A 3 0.058 2.833 0.151 1.00 0.00 H new ATOM 0 HG21 THR A 3 -0.020 5.043 -1.843 1.00 0.00 H new ATOM 0 HG22 THR A 3 -1.409 4.399 -2.750 1.00 0.00 H new ATOM 0 HG23 THR A 3 -1.447 4.434 -0.971 1.00 0.00 H new ATOM 52 N TRP A 4 -0.743 -0.156 -3.169 1.00 0.00 N ATOM 53 CA TRP A 4 -0.150 -1.447 -3.464 1.00 0.00 C ATOM 54 C TRP A 4 1.144 -1.259 -4.253 1.00 0.00 C ATOM 55 O TRP A 4 1.168 -0.550 -5.259 1.00 0.00 O ATOM 56 CB TRP A 4 -1.176 -2.274 -4.241 1.00 0.00 C ATOM 57 CG TRP A 4 -0.627 -3.471 -4.942 1.00 0.00 C ATOM 58 CD1 TRP A 4 -0.109 -3.509 -6.199 1.00 0.00 C ATOM 59 CD2 TRP A 4 -0.567 -4.805 -4.435 1.00 0.00 C ATOM 60 NE1 TRP A 4 0.269 -4.793 -6.513 1.00 0.00 N ATOM 61 CE2 TRP A 4 -0.001 -5.607 -5.442 1.00 0.00 C ATOM 62 CE3 TRP A 4 -0.937 -5.397 -3.225 1.00 0.00 C ATOM 63 CZ2 TRP A 4 0.200 -6.974 -5.275 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -0.734 -6.753 -3.059 1.00 0.00 C ATOM 65 CH2 TRP A 4 -0.170 -7.530 -4.079 1.00 0.00 C ATOM 0 H TRP A 4 -1.304 0.235 -3.926 1.00 0.00 H new ATOM 0 HA TRP A 4 0.109 -1.975 -2.546 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -1.953 -2.602 -3.550 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -1.656 -1.630 -4.978 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -0.009 -2.656 -6.854 1.00 0.00 H new ATOM 0 HE1 TRP A 4 0.682 -5.091 -7.397 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.374 -4.805 -2.434 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 0.633 -7.575 -6.061 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -1.015 -7.222 -2.128 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -0.024 -8.588 -3.919 1.00 0.00 H new ATOM 76 N GLU A 5 2.225 -1.877 -3.779 1.00 0.00 N ATOM 77 CA GLU A 5 3.519 -1.744 -4.441 1.00 0.00 C ATOM 78 C GLU A 5 4.313 -3.049 -4.446 1.00 0.00 C ATOM 79 O GLU A 5 4.663 -3.583 -3.394 1.00 0.00 O ATOM 80 CB GLU A 5 4.341 -0.645 -3.766 1.00 0.00 C ATOM 81 CG GLU A 5 3.750 0.745 -3.931 1.00 0.00 C ATOM 82 CD GLU A 5 4.797 1.787 -4.275 1.00 0.00 C ATOM 83 OE1 GLU A 5 5.976 1.585 -3.916 1.00 0.00 O ATOM 84 OE2 GLU A 5 4.437 2.804 -4.905 1.00 0.00 O1- ATOM 0 H GLU A 5 2.230 -2.468 -2.948 1.00 0.00 H new ATOM 0 HA GLU A 5 3.320 -1.480 -5.480 1.00 0.00 H new ATOM 0 HB2 GLU A 5 4.429 -0.870 -2.703 1.00 0.00 H new ATOM 0 HB3 GLU A 5 5.350 -0.653 -4.178 1.00 0.00 H new ATOM 0 HG2 GLU A 5 2.993 0.723 -4.715 1.00 0.00 H new ATOM 0 HG3 GLU A 5 3.245 1.033 -3.009 1.00 0.00 H new ATOM 91 N ASN A 6 4.623 -3.529 -5.644 1.00 0.00 N ATOM 92 CA ASN A 6 5.414 -4.745 -5.822 1.00 0.00 C ATOM 93 C ASN A 6 4.965 -5.891 -4.914 1.00 0.00 C ATOM 94 O ASN A 6 5.793 -6.674 -4.448 1.00 0.00 O ATOM 95 CB ASN A 6 6.893 -4.444 -5.573 1.00 0.00 C ATOM 96 CG ASN A 6 7.544 -3.738 -6.746 1.00 0.00 C ATOM 97 OD1 ASN A 6 7.920 -2.569 -6.651 1.00 0.00 O ATOM 98 ND2 ASN A 6 7.679 -4.445 -7.862 1.00 0.00 N ATOM 0 H ASN A 6 4.335 -3.090 -6.518 1.00 0.00 H new ATOM 0 HA ASN A 6 5.259 -5.072 -6.850 1.00 0.00 H new ATOM 0 HB2 ASN A 6 6.990 -3.825 -4.681 1.00 0.00 H new ATOM 0 HB3 ASN A 6 7.422 -5.376 -5.374 1.00 0.00 H new ATOM 0 HD21 ASN A 6 8.109 -4.022 -8.685 1.00 0.00 H new ATOM 0 HD22 ASN A 6 7.353 -5.411 -7.896 1.00 0.00 H new ATOM 105 N GLY A 7 3.662 -6.012 -4.683 1.00 0.00 N ATOM 106 CA GLY A 7 3.172 -7.100 -3.855 1.00 0.00 C ATOM 107 C GLY A 7 2.981 -6.736 -2.393 1.00 0.00 C ATOM 108 O GLY A 7 2.952 -7.622 -1.539 1.00 0.00 O ATOM 0 H GLY A 7 2.944 -5.386 -5.048 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.221 -7.448 -4.258 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.870 -7.934 -3.921 1.00 0.00 H new ATOM 112 N LYS A 8 2.858 -5.448 -2.086 1.00 0.00 N ATOM 113 CA LYS A 8 2.680 -5.033 -0.697 1.00 0.00 C ATOM 114 C LYS A 8 1.777 -3.808 -0.564 1.00 0.00 C ATOM 115 O LYS A 8 1.976 -2.795 -1.234 1.00 0.00 O ATOM 116 CB LYS A 8 4.040 -4.746 -0.056 1.00 0.00 C ATOM 117 CG LYS A 8 4.552 -5.881 0.816 1.00 0.00 C ATOM 118 CD LYS A 8 4.223 -5.649 2.282 1.00 0.00 C ATOM 119 CE LYS A 8 2.909 -6.307 2.669 1.00 0.00 C ATOM 120 NZ LYS A 8 2.869 -6.661 4.115 1.00 0.00 N1+ ATOM 0 H LYS A 8 2.878 -4.687 -2.764 1.00 0.00 H new ATOM 0 HA LYS A 8 2.190 -5.857 -0.177 1.00 0.00 H new ATOM 0 HB2 LYS A 8 4.768 -4.546 -0.842 1.00 0.00 H new ATOM 0 HB3 LYS A 8 3.965 -3.841 0.547 1.00 0.00 H new ATOM 0 HG2 LYS A 8 4.110 -6.822 0.487 1.00 0.00 H new ATOM 0 HG3 LYS A 8 5.631 -5.976 0.695 1.00 0.00 H new ATOM 0 HD2 LYS A 8 5.026 -6.045 2.903 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.167 -4.578 2.478 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.084 -5.634 2.437 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.764 -7.207 2.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.956 -7.107 4.338 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.641 -7.324 4.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.982 -5.800 4.687 1.00 0.00 H new ATOM 134 N TRP A 9 0.793 -3.913 0.328 1.00 0.00 N ATOM 135 CA TRP A 9 -0.142 -2.820 0.590 1.00 0.00 C ATOM 136 C TRP A 9 0.418 -1.900 1.674 1.00 0.00 C ATOM 137 O TRP A 9 0.785 -2.359 2.756 1.00 0.00 O ATOM 138 CB TRP A 9 -1.494 -3.385 1.037 1.00 0.00 C ATOM 139 CG TRP A 9 -2.405 -3.741 -0.089 1.00 0.00 C ATOM 140 CD1 TRP A 9 -2.808 -4.990 -0.412 1.00 0.00 C ATOM 141 CD2 TRP A 9 -3.036 -2.854 -1.023 1.00 0.00 C ATOM 142 NE1 TRP A 9 -3.641 -4.956 -1.504 1.00 0.00 N ATOM 143 CE2 TRP A 9 -3.798 -3.653 -1.897 1.00 0.00 C ATOM 144 CE3 TRP A 9 -3.030 -1.468 -1.211 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -4.544 -3.113 -2.941 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -3.773 -0.934 -2.247 1.00 0.00 C ATOM 147 CH2 TRP A 9 -4.520 -1.755 -3.101 1.00 0.00 C ATOM 0 H TRP A 9 0.622 -4.750 0.885 1.00 0.00 H new ATOM 0 HA TRP A 9 -0.280 -2.246 -0.327 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -1.322 -4.272 1.646 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -1.990 -2.652 1.674 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -2.517 -5.887 0.114 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -4.071 -5.767 -1.949 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -2.455 -0.827 -0.559 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -5.121 -3.744 -3.601 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -3.778 0.135 -2.401 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -5.089 -1.307 -3.902 1.00 0.00 H new ATOM 158 N THR A 10 0.490 -0.606 1.382 1.00 0.00 N ATOM 159 CA THR A 10 1.014 0.364 2.340 1.00 0.00 C ATOM 160 C THR A 10 0.048 1.528 2.533 1.00 0.00 C ATOM 161 O THR A 10 -0.589 1.982 1.585 1.00 0.00 O ATOM 162 CB THR A 10 2.373 0.888 1.871 1.00 0.00 C ATOM 163 OG1 THR A 10 3.062 -0.102 1.128 1.00 0.00 O ATOM 164 CG2 THR A 10 3.273 1.318 3.009 1.00 0.00 C ATOM 0 H THR A 10 0.193 -0.204 0.493 1.00 0.00 H new ATOM 0 HA THR A 10 1.133 -0.142 3.298 1.00 0.00 H new ATOM 0 HB THR A 10 2.151 1.760 1.256 1.00 0.00 H new ATOM 0 HG1 THR A 10 3.928 0.252 0.835 1.00 0.00 H new ATOM 0 HG21 THR A 10 4.220 1.679 2.608 1.00 0.00 H new ATOM 0 HG22 THR A 10 2.790 2.116 3.573 1.00 0.00 H new ATOM 0 HG23 THR A 10 3.458 0.469 3.667 1.00 0.00 H new ATOM 172 N TRP A 11 -0.052 2.012 3.768 1.00 0.00 N ATOM 173 CA TRP A 11 -0.938 3.127 4.081 1.00 0.00 C ATOM 174 C TRP A 11 -0.231 4.457 3.848 1.00 0.00 C ATOM 175 O TRP A 11 0.564 4.902 4.676 1.00 0.00 O ATOM 176 CB TRP A 11 -1.417 3.038 5.532 1.00 0.00 C ATOM 177 CG TRP A 11 -2.386 4.117 5.905 1.00 0.00 C ATOM 178 CD1 TRP A 11 -2.107 5.272 6.577 1.00 0.00 C ATOM 179 CD2 TRP A 11 -3.793 4.143 5.630 1.00 0.00 C ATOM 180 NE1 TRP A 11 -3.252 6.015 6.737 1.00 0.00 N ATOM 181 CE2 TRP A 11 -4.300 5.343 6.164 1.00 0.00 C ATOM 182 CE3 TRP A 11 -4.673 3.268 4.984 1.00 0.00 C ATOM 183 CZ2 TRP A 11 -5.645 5.690 6.072 1.00 0.00 C ATOM 184 CZ3 TRP A 11 -6.009 3.615 4.894 1.00 0.00 C ATOM 185 CH2 TRP A 11 -6.483 4.816 5.435 1.00 0.00 C ATOM 0 H TRP A 11 0.469 1.650 4.567 1.00 0.00 H new ATOM 0 HA TRP A 11 -1.802 3.070 3.419 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -1.886 2.067 5.693 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -0.554 3.090 6.196 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -1.128 5.560 6.932 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -3.312 6.919 7.206 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -4.316 2.339 4.564 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -6.014 6.616 6.488 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -6.698 2.948 4.398 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -7.532 5.058 5.348 1.00 0.00 H new ATOM 196 N LYS A 12 -0.523 5.086 2.715 1.00 0.00 N ATOM 197 CA LYS A 12 0.089 6.365 2.373 1.00 0.00 C ATOM 198 C LYS A 12 -0.465 6.898 1.056 1.00 0.00 C ATOM 199 O LYS A 12 -0.959 6.137 0.225 1.00 0.00 O ATOM 200 CB LYS A 12 1.609 6.213 2.279 1.00 0.00 C ATOM 201 CG LYS A 12 2.374 7.406 2.830 1.00 0.00 C ATOM 202 CD LYS A 12 2.931 8.276 1.715 1.00 0.00 C ATOM 203 CE LYS A 12 4.275 7.762 1.225 1.00 0.00 C ATOM 204 NZ LYS A 12 5.154 8.866 0.753 1.00 0.00 N1+ ATOM 0 H LYS A 12 -1.179 4.732 2.019 1.00 0.00 H new ATOM 0 HA LYS A 12 -0.151 7.080 3.160 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.911 5.317 2.821 1.00 0.00 H new ATOM 0 HB3 LYS A 12 1.887 6.064 1.236 1.00 0.00 H new ATOM 0 HG2 LYS A 12 1.715 8.001 3.462 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.190 7.056 3.461 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.225 8.301 0.885 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.040 9.300 2.071 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.772 7.221 2.030 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.118 7.051 0.414 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.060 8.473 0.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.691 9.366 -0.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.326 9.531 1.534 1.00 0.00 H new HETATM 218 N NH2 A 13 -0.498 8.218 0.909 1.00 0.00 N TER 219 NH2 A 13