USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 97 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 14 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 14 ASN C :(NH2R) USER MOD Set 1.1: A 4 HIS : no HD1:sc= 0.667 K(o=0.33,f=-3) USER MOD Set 1.2: A 6 SER OG : rot -115:sc= -0.337 USER MOD Single : A 1 GLY N :NH3+ 152:sc= -0.412 (180deg=-0.988) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=-0.24) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.134 -0.392 0.306 1.00 0.00 N ATOM 2 CA GLY A 1 8.643 0.384 1.393 1.00 0.00 C ATOM 3 C GLY A 1 7.504 1.227 0.936 1.00 0.00 C ATOM 4 O GLY A 1 7.663 2.437 0.712 1.00 0.00 O ATOM 0 H2 GLY A 1 10.143 -0.595 0.452 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.321 -0.271 2.203 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.438 1.015 1.790 1.00 0.00 H new ATOM 8 N PHE A 2 6.365 0.600 0.751 1.00 0.00 N ATOM 9 CA PHE A 2 5.192 1.283 0.276 1.00 0.00 C ATOM 10 C PHE A 2 3.988 0.381 0.445 1.00 0.00 C ATOM 11 O PHE A 2 3.910 -0.683 -0.186 1.00 0.00 O ATOM 12 CB PHE A 2 5.347 1.663 -1.220 1.00 0.00 C ATOM 13 CG PHE A 2 4.272 2.584 -1.756 1.00 0.00 C ATOM 14 CD1 PHE A 2 3.087 2.081 -2.264 1.00 0.00 C ATOM 15 CD2 PHE A 2 4.460 3.955 -1.753 1.00 0.00 C ATOM 16 CE1 PHE A 2 2.112 2.924 -2.757 1.00 0.00 C ATOM 17 CE2 PHE A 2 3.489 4.805 -2.243 1.00 0.00 C ATOM 18 CZ PHE A 2 2.312 4.288 -2.746 1.00 0.00 C ATOM 0 H PHE A 2 6.229 -0.396 0.926 1.00 0.00 H new ATOM 0 HA PHE A 2 5.059 2.197 0.854 1.00 0.00 H new ATOM 0 HB2 PHE A 2 6.317 2.140 -1.361 1.00 0.00 H new ATOM 0 HB3 PHE A 2 5.352 0.749 -1.814 1.00 0.00 H new ATOM 0 HD1 PHE A 2 2.923 1.014 -2.275 1.00 0.00 H new ATOM 0 HD2 PHE A 2 5.379 4.366 -1.362 1.00 0.00 H new ATOM 0 HE1 PHE A 2 1.193 2.516 -3.151 1.00 0.00 H new ATOM 0 HE2 PHE A 2 3.650 5.873 -2.233 1.00 0.00 H new ATOM 0 HZ PHE A 2 1.550 4.950 -3.130 1.00 0.00 H new ATOM 28 N CYS A 3 3.102 0.768 1.313 1.00 0.00 N ATOM 29 CA CYS A 3 1.847 0.090 1.482 1.00 0.00 C ATOM 30 C CYS A 3 0.759 0.926 0.857 1.00 0.00 C ATOM 31 O CYS A 3 0.547 2.075 1.243 1.00 0.00 O ATOM 32 CB CYS A 3 1.546 -0.189 2.959 1.00 0.00 C ATOM 33 SG CYS A 3 2.701 -1.365 3.755 1.00 0.00 S ATOM 0 H CYS A 3 3.229 1.570 1.930 1.00 0.00 H new ATOM 0 HA CYS A 3 1.898 -0.880 0.987 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.571 0.753 3.507 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.532 -0.580 3.043 1.00 0.00 H new ATOM 38 N HIS A 4 0.129 0.381 -0.153 1.00 0.00 N ATOM 39 CA HIS A 4 -0.938 1.056 -0.854 1.00 0.00 C ATOM 40 C HIS A 4 -2.145 1.156 0.058 1.00 0.00 C ATOM 41 O HIS A 4 -2.460 0.198 0.774 1.00 0.00 O ATOM 42 CB HIS A 4 -1.292 0.293 -2.150 1.00 0.00 C ATOM 43 CG HIS A 4 -2.382 0.924 -2.973 1.00 0.00 C ATOM 44 ND1 HIS A 4 -3.606 0.336 -3.205 1.00 0.00 N ATOM 45 CD2 HIS A 4 -2.405 2.107 -3.631 1.00 0.00 C ATOM 46 CE1 HIS A 4 -4.323 1.157 -3.978 1.00 0.00 C ATOM 47 NE2 HIS A 4 -3.638 2.255 -4.267 1.00 0.00 N ATOM 0 H HIS A 4 0.342 -0.548 -0.515 1.00 0.00 H new ATOM 0 HA HIS A 4 -0.617 2.060 -1.132 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -0.395 0.210 -2.763 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -1.594 -0.721 -1.888 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -1.597 2.823 -3.659 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -5.326 0.953 -4.322 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -3.948 3.043 -4.836 1.00 0.00 H new ATOM 55 N ARG A 5 -2.797 2.301 0.049 1.00 0.00 N ATOM 56 CA ARG A 5 -3.956 2.522 0.877 1.00 0.00 C ATOM 57 C ARG A 5 -5.170 1.795 0.282 1.00 0.00 C ATOM 58 O ARG A 5 -5.930 2.354 -0.538 1.00 0.00 O ATOM 59 CB ARG A 5 -4.237 4.023 1.040 1.00 0.00 C ATOM 60 CG ARG A 5 -5.336 4.355 2.046 1.00 0.00 C ATOM 61 CD ARG A 5 -4.896 4.034 3.468 1.00 0.00 C ATOM 62 NE ARG A 5 -3.760 4.872 3.894 1.00 0.00 N ATOM 63 CZ ARG A 5 -2.632 4.432 4.482 1.00 0.00 C ATOM 64 NH1 ARG A 5 -2.417 3.132 4.636 1.00 0.00 N ATOM 65 NH2 ARG A 5 -1.719 5.303 4.888 1.00 0.00 N ATOM 0 H ARG A 5 -2.537 3.099 -0.531 1.00 0.00 H new ATOM 0 HA ARG A 5 -3.759 2.116 1.869 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -3.317 4.521 1.348 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -4.513 4.436 0.070 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -5.593 5.412 1.972 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -6.236 3.790 1.805 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -5.733 4.184 4.150 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -4.616 2.983 3.533 1.00 0.00 H new ATOM 0 HE ARG A 5 -3.836 5.876 3.728 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -3.109 2.458 4.308 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -1.560 2.806 5.083 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -1.873 6.302 4.754 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -0.863 4.974 5.334 1.00 0.00 H new ATOM 79 N SER A 6 -5.274 0.547 0.605 1.00 0.00 N ATOM 80 CA SER A 6 -6.350 -0.283 0.170 1.00 0.00 C ATOM 81 C SER A 6 -6.690 -1.301 1.249 1.00 0.00 C ATOM 82 O SER A 6 -6.089 -1.288 2.335 1.00 0.00 O ATOM 83 CB SER A 6 -5.969 -0.961 -1.164 1.00 0.00 C ATOM 84 OG SER A 6 -4.657 -1.537 -1.114 1.00 0.00 O ATOM 0 H SER A 6 -4.595 0.064 1.194 1.00 0.00 H new ATOM 0 HA SER A 6 -7.241 0.320 -0.002 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.698 -1.737 -1.398 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.014 -0.228 -1.970 1.00 0.00 H new ATOM 0 HG SER A 6 -4.072 -1.075 -1.750 1.00 0.00 H new ATOM 90 N TYR A 7 -7.657 -2.138 0.986 1.00 0.00 N ATOM 91 CA TYR A 7 -7.970 -3.229 1.856 1.00 0.00 C ATOM 92 C TYR A 7 -8.396 -4.419 1.024 1.00 0.00 C ATOM 93 O TYR A 7 -9.454 -4.381 0.392 1.00 0.00 O ATOM 94 CB TYR A 7 -9.042 -2.880 2.891 1.00 0.00 C ATOM 95 CG TYR A 7 -9.340 -4.039 3.821 1.00 0.00 C ATOM 96 CD1 TYR A 7 -8.372 -4.507 4.691 1.00 0.00 C ATOM 97 CD2 TYR A 7 -10.577 -4.667 3.824 1.00 0.00 C ATOM 98 CE1 TYR A 7 -8.620 -5.559 5.532 1.00 0.00 C ATOM 99 CE2 TYR A 7 -10.832 -5.725 4.670 1.00 0.00 C ATOM 100 CZ TYR A 7 -9.846 -6.163 5.521 1.00 0.00 C ATOM 101 OH TYR A 7 -10.093 -7.215 6.371 1.00 0.00 O ATOM 0 H TYR A 7 -8.250 -2.078 0.158 1.00 0.00 H new ATOM 0 HA TYR A 7 -7.071 -3.470 2.424 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -8.713 -2.022 3.477 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -9.957 -2.584 2.378 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -7.401 -4.034 4.707 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -11.351 -4.322 3.154 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -7.849 -5.910 6.202 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -11.799 -6.206 4.664 1.00 0.00 H new ATOM 0 HH TYR A 7 -11.011 -7.532 6.241 1.00 0.00 H new ATOM 111 N PRO A 8 -7.585 -5.487 0.977 1.00 0.00 N ATOM 112 CA PRO A 8 -6.288 -5.578 1.683 1.00 0.00 C ATOM 113 C PRO A 8 -5.224 -4.651 1.076 1.00 0.00 C ATOM 114 O PRO A 8 -5.163 -4.489 -0.149 1.00 0.00 O ATOM 115 CB PRO A 8 -5.867 -7.038 1.466 1.00 0.00 C ATOM 116 CG PRO A 8 -7.092 -7.730 0.994 1.00 0.00 C ATOM 117 CD PRO A 8 -7.867 -6.705 0.237 1.00 0.00 C ATOM 0 HA PRO A 8 -6.381 -5.283 2.728 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -5.065 -7.112 0.731 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -5.495 -7.482 2.389 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -6.842 -8.580 0.359 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.670 -8.118 1.832 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -7.541 -6.634 -0.801 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -8.933 -6.932 0.221 1.00 0.00 H new ATOM 125 N PRO A 9 -4.409 -4.006 1.913 1.00 0.00 N ATOM 126 CA PRO A 9 -3.348 -3.134 1.442 1.00 0.00 C ATOM 127 C PRO A 9 -2.163 -3.934 0.920 1.00 0.00 C ATOM 128 O PRO A 9 -1.817 -4.995 1.460 1.00 0.00 O ATOM 129 CB PRO A 9 -2.949 -2.345 2.687 1.00 0.00 C ATOM 130 CG PRO A 9 -3.295 -3.228 3.830 1.00 0.00 C ATOM 131 CD PRO A 9 -4.461 -4.068 3.388 1.00 0.00 C ATOM 0 HA PRO A 9 -3.669 -2.501 0.615 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -1.885 -2.108 2.680 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.486 -1.398 2.743 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.447 -3.856 4.105 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -3.554 -2.639 4.710 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -4.373 -5.093 3.748 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -5.403 -3.676 3.771 1.00 0.00 H new ATOM 139 N GLU A 10 -1.562 -3.456 -0.125 1.00 0.00 N ATOM 140 CA GLU A 10 -0.412 -4.116 -0.685 1.00 0.00 C ATOM 141 C GLU A 10 0.845 -3.413 -0.281 1.00 0.00 C ATOM 142 O GLU A 10 0.960 -2.201 -0.436 1.00 0.00 O ATOM 143 CB GLU A 10 -0.494 -4.192 -2.191 1.00 0.00 C ATOM 144 CG GLU A 10 -1.571 -5.107 -2.700 1.00 0.00 C ATOM 145 CD GLU A 10 -1.534 -5.218 -4.184 1.00 0.00 C ATOM 146 OE1 GLU A 10 -0.679 -5.964 -4.715 1.00 0.00 O ATOM 147 OE2 GLU A 10 -2.362 -4.584 -4.860 1.00 0.00 O ATOM 0 H GLU A 10 -1.847 -2.607 -0.613 1.00 0.00 H new ATOM 0 HA GLU A 10 -0.397 -5.133 -0.293 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -0.666 -3.191 -2.586 1.00 0.00 H new ATOM 0 HB3 GLU A 10 0.467 -4.528 -2.580 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -1.450 -6.095 -2.257 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -2.546 -4.734 -2.386 1.00 0.00 H new ATOM 154 N CYS A 11 1.767 -4.152 0.237 1.00 0.00 N ATOM 155 CA CYS A 11 3.024 -3.612 0.660 1.00 0.00 C ATOM 156 C CYS A 11 4.134 -4.208 -0.175 1.00 0.00 C ATOM 157 O CYS A 11 4.213 -5.428 -0.341 1.00 0.00 O ATOM 158 CB CYS A 11 3.249 -3.899 2.145 1.00 0.00 C ATOM 159 SG CYS A 11 1.967 -3.194 3.251 1.00 0.00 S ATOM 0 H CYS A 11 1.673 -5.157 0.382 1.00 0.00 H new ATOM 0 HA CYS A 11 3.020 -2.531 0.521 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.287 -4.978 2.293 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.222 -3.503 2.437 1.00 0.00 H new ATOM 164 N TRP A 12 4.951 -3.367 -0.741 1.00 0.00 N ATOM 165 CA TRP A 12 6.061 -3.822 -1.538 1.00 0.00 C ATOM 166 C TRP A 12 7.362 -3.598 -0.780 1.00 0.00 C ATOM 167 O TRP A 12 7.467 -2.620 -0.035 1.00 0.00 O ATOM 168 CB TRP A 12 6.088 -3.110 -2.893 1.00 0.00 C ATOM 169 CG TRP A 12 4.914 -3.436 -3.776 1.00 0.00 C ATOM 170 CD1 TRP A 12 4.811 -4.484 -4.648 1.00 0.00 C ATOM 171 CD2 TRP A 12 3.683 -2.708 -3.883 1.00 0.00 C ATOM 172 NE1 TRP A 12 3.595 -4.448 -5.289 1.00 0.00 N ATOM 173 CE2 TRP A 12 2.886 -3.369 -4.837 1.00 0.00 C ATOM 174 CE3 TRP A 12 3.181 -1.566 -3.268 1.00 0.00 C ATOM 175 CZ2 TRP A 12 1.619 -2.925 -5.183 1.00 0.00 C ATOM 176 CZ3 TRP A 12 1.922 -1.124 -3.613 1.00 0.00 C ATOM 177 CH2 TRP A 12 1.155 -1.800 -4.562 1.00 0.00 C ATOM 0 H TRP A 12 4.871 -2.353 -0.666 1.00 0.00 H new ATOM 0 HA TRP A 12 5.944 -4.889 -1.729 1.00 0.00 H new ATOM 0 HB2 TRP A 12 6.117 -2.033 -2.726 1.00 0.00 H new ATOM 0 HB3 TRP A 12 7.007 -3.377 -3.414 1.00 0.00 H new ATOM 0 HD1 TRP A 12 5.574 -5.231 -4.810 1.00 0.00 H new ATOM 0 HE1 TRP A 12 3.274 -5.117 -5.988 1.00 0.00 H new ATOM 0 HE3 TRP A 12 3.768 -1.035 -2.533 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 1.022 -3.448 -5.915 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 1.522 -0.239 -3.140 1.00 0.00 H new ATOM 0 HH2 TRP A 12 0.173 -1.426 -4.811 1.00 0.00 H new ATOM 188 N PRO A 13 8.367 -4.504 -0.957 1.00 0.00 N ATOM 189 CA PRO A 13 9.690 -4.452 -0.253 1.00 0.00 C ATOM 190 C PRO A 13 10.416 -3.102 -0.337 1.00 0.00 C ATOM 191 O PRO A 13 11.278 -2.807 0.491 1.00 0.00 O ATOM 192 CB PRO A 13 10.506 -5.530 -0.964 1.00 0.00 C ATOM 193 CG PRO A 13 9.492 -6.507 -1.432 1.00 0.00 C ATOM 194 CD PRO A 13 8.292 -5.696 -1.837 1.00 0.00 C ATOM 0 HA PRO A 13 9.555 -4.602 0.818 1.00 0.00 H new ATOM 0 HB2 PRO A 13 11.073 -5.115 -1.797 1.00 0.00 H new ATOM 0 HB3 PRO A 13 11.225 -5.995 -0.289 1.00 0.00 H new ATOM 0 HG2 PRO A 13 9.870 -7.090 -2.272 1.00 0.00 H new ATOM 0 HG3 PRO A 13 9.237 -7.214 -0.642 1.00 0.00 H new ATOM 0 HD2 PRO A 13 8.331 -5.420 -2.891 1.00 0.00 H new ATOM 0 HD3 PRO A 13 7.365 -6.249 -1.686 1.00 0.00 H new ATOM 202 N ASN A 14 10.061 -2.297 -1.331 1.00 0.00 N ATOM 203 CA ASN A 14 10.625 -0.947 -1.503 1.00 0.00 C ATOM 204 C ASN A 14 10.235 -0.056 -0.318 1.00 0.00 C ATOM 205 O ASN A 14 10.937 0.893 0.030 1.00 0.00 O ATOM 206 CB ASN A 14 10.102 -0.321 -2.817 1.00 0.00 C ATOM 207 CG ASN A 14 10.594 1.109 -3.072 1.00 0.00 C ATOM 208 OD1 ASN A 14 11.689 1.499 -2.664 1.00 0.00 O ATOM 209 ND2 ASN A 14 9.788 1.893 -3.744 1.00 0.00 N ATOM 0 H ASN A 14 9.377 -2.553 -2.043 1.00 0.00 H new ATOM 0 HA ASN A 14 11.711 -1.024 -1.548 1.00 0.00 H new ATOM 0 HB2 ASN A 14 10.405 -0.952 -3.653 1.00 0.00 H new ATOM 0 HB3 ASN A 14 9.012 -0.320 -2.797 1.00 0.00 H new ATOM 0 HD21 ASN A 14 10.061 2.856 -3.943 1.00 0.00 H new ATOM 0 HD22 ASN A 14 8.887 1.541 -4.069 1.00 0.00 H new