USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=2 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= -0.659 K(o=-0.68,f=0.063) USER MOD Set 1.2: A 6 SER OG : rot 180:sc= -0.0161 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.129 (180deg=-0.129) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.065 K(o=-0.065,f=-2.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.429 0.031 0.459 1.00 0.00 N ATOM 2 CA GLY A 1 9.385 1.039 1.503 1.00 0.00 C ATOM 3 C GLY A 1 8.117 1.850 1.382 1.00 0.00 C ATOM 4 O GLY A 1 8.061 3.014 1.769 1.00 0.00 O ATOM 0 H2 GLY A 1 10.304 -0.523 0.548 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.430 0.563 2.482 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.254 1.693 1.426 1.00 0.00 H new ATOM 8 N PHE A 2 7.103 1.213 0.845 1.00 0.00 N ATOM 9 CA PHE A 2 5.836 1.829 0.570 1.00 0.00 C ATOM 10 C PHE A 2 4.758 0.758 0.523 1.00 0.00 C ATOM 11 O PHE A 2 4.955 -0.315 -0.077 1.00 0.00 O ATOM 12 CB PHE A 2 5.901 2.592 -0.778 1.00 0.00 C ATOM 13 CG PHE A 2 4.589 3.187 -1.227 1.00 0.00 C ATOM 14 CD1 PHE A 2 4.102 4.349 -0.653 1.00 0.00 C ATOM 15 CD2 PHE A 2 3.841 2.577 -2.224 1.00 0.00 C ATOM 16 CE1 PHE A 2 2.898 4.885 -1.057 1.00 0.00 C ATOM 17 CE2 PHE A 2 2.639 3.110 -2.632 1.00 0.00 C ATOM 18 CZ PHE A 2 2.165 4.263 -2.048 1.00 0.00 C ATOM 0 H PHE A 2 7.142 0.228 0.583 1.00 0.00 H new ATOM 0 HA PHE A 2 5.596 2.542 1.358 1.00 0.00 H new ATOM 0 HB2 PHE A 2 6.637 3.391 -0.693 1.00 0.00 H new ATOM 0 HB3 PHE A 2 6.259 1.910 -1.550 1.00 0.00 H new ATOM 0 HD1 PHE A 2 4.672 4.841 0.121 1.00 0.00 H new ATOM 0 HD2 PHE A 2 4.207 1.672 -2.686 1.00 0.00 H new ATOM 0 HE1 PHE A 2 2.528 5.791 -0.599 1.00 0.00 H new ATOM 0 HE2 PHE A 2 2.068 2.624 -3.410 1.00 0.00 H new ATOM 0 HZ PHE A 2 1.221 4.681 -2.365 1.00 0.00 H new ATOM 28 N CYS A 3 3.661 1.024 1.169 1.00 0.00 N ATOM 29 CA CYS A 3 2.525 0.144 1.153 1.00 0.00 C ATOM 30 C CYS A 3 1.376 0.898 0.503 1.00 0.00 C ATOM 31 O CYS A 3 1.277 2.116 0.655 1.00 0.00 O ATOM 32 CB CYS A 3 2.137 -0.263 2.585 1.00 0.00 C ATOM 33 SG CYS A 3 3.494 -0.978 3.611 1.00 0.00 S ATOM 0 H CYS A 3 3.526 1.866 1.728 1.00 0.00 H new ATOM 0 HA CYS A 3 2.759 -0.765 0.599 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.743 0.614 3.098 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.327 -0.990 2.529 1.00 0.00 H new ATOM 38 N HIS A 4 0.542 0.210 -0.231 1.00 0.00 N ATOM 39 CA HIS A 4 -0.588 0.838 -0.875 1.00 0.00 C ATOM 40 C HIS A 4 -1.776 0.777 0.073 1.00 0.00 C ATOM 41 O HIS A 4 -2.134 -0.307 0.565 1.00 0.00 O ATOM 42 CB HIS A 4 -0.908 0.114 -2.199 1.00 0.00 C ATOM 43 CG HIS A 4 -1.977 0.760 -3.044 1.00 0.00 C ATOM 44 ND1 HIS A 4 -1.734 1.416 -4.229 1.00 0.00 N ATOM 45 CD2 HIS A 4 -3.313 0.811 -2.865 1.00 0.00 C ATOM 46 CE1 HIS A 4 -2.892 1.837 -4.720 1.00 0.00 C ATOM 47 NE2 HIS A 4 -3.897 1.496 -3.926 1.00 0.00 N ATOM 0 H HIS A 4 0.623 -0.793 -0.400 1.00 0.00 H new ATOM 0 HA HIS A 4 -0.361 1.878 -1.107 1.00 0.00 H new ATOM 0 HB2 HIS A 4 0.007 0.047 -2.788 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -1.215 -0.907 -1.971 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -3.847 0.386 -2.028 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -3.001 2.385 -5.644 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -4.888 1.694 -4.064 1.00 0.00 H new ATOM 55 N ARG A 5 -2.382 1.908 0.330 1.00 0.00 N ATOM 56 CA ARG A 5 -3.509 1.954 1.219 1.00 0.00 C ATOM 57 C ARG A 5 -4.805 1.608 0.520 1.00 0.00 C ATOM 58 O ARG A 5 -5.495 2.459 -0.050 1.00 0.00 O ATOM 59 CB ARG A 5 -3.595 3.259 2.035 1.00 0.00 C ATOM 60 CG ARG A 5 -3.500 4.543 1.234 1.00 0.00 C ATOM 61 CD ARG A 5 -3.525 5.749 2.152 1.00 0.00 C ATOM 62 NE ARG A 5 -4.830 5.922 2.807 1.00 0.00 N ATOM 63 CZ ARG A 5 -5.031 6.484 4.006 1.00 0.00 C ATOM 64 NH1 ARG A 5 -4.005 6.746 4.810 1.00 0.00 N ATOM 65 NH2 ARG A 5 -6.267 6.731 4.419 1.00 0.00 N ATOM 0 H ARG A 5 -2.112 2.809 -0.065 1.00 0.00 H new ATOM 0 HA ARG A 5 -3.338 1.170 1.957 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -4.538 3.262 2.582 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -2.796 3.255 2.777 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.581 4.545 0.648 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -4.329 4.600 0.528 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -2.751 5.641 2.912 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -3.287 6.645 1.579 1.00 0.00 H new ATOM 0 HE ARG A 5 -5.652 5.585 2.306 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -3.055 6.519 4.515 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -4.168 7.174 5.721 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -7.061 6.493 3.824 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -6.424 7.159 5.332 1.00 0.00 H new ATOM 79 N SER A 6 -5.073 0.347 0.498 1.00 0.00 N ATOM 80 CA SER A 6 -6.272 -0.210 -0.042 1.00 0.00 C ATOM 81 C SER A 6 -6.784 -1.241 0.953 1.00 0.00 C ATOM 82 O SER A 6 -6.366 -1.220 2.126 1.00 0.00 O ATOM 83 CB SER A 6 -5.946 -0.854 -1.389 1.00 0.00 C ATOM 84 OG SER A 6 -4.785 -1.675 -1.284 1.00 0.00 O ATOM 0 H SER A 6 -4.436 -0.357 0.872 1.00 0.00 H new ATOM 0 HA SER A 6 -7.038 0.548 -0.203 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.792 -1.453 -1.726 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.784 -0.080 -2.139 1.00 0.00 H new ATOM 0 HG SER A 6 -4.591 -2.081 -2.155 1.00 0.00 H new ATOM 90 N TYR A 7 -7.677 -2.109 0.529 1.00 0.00 N ATOM 91 CA TYR A 7 -8.133 -3.181 1.369 1.00 0.00 C ATOM 92 C TYR A 7 -8.407 -4.423 0.528 1.00 0.00 C ATOM 93 O TYR A 7 -9.267 -4.392 -0.353 1.00 0.00 O ATOM 94 CB TYR A 7 -9.368 -2.794 2.191 1.00 0.00 C ATOM 95 CG TYR A 7 -9.835 -3.907 3.107 1.00 0.00 C ATOM 96 CD1 TYR A 7 -9.085 -4.272 4.216 1.00 0.00 C ATOM 97 CD2 TYR A 7 -11.012 -4.597 2.859 1.00 0.00 C ATOM 98 CE1 TYR A 7 -9.495 -5.287 5.045 1.00 0.00 C ATOM 99 CE2 TYR A 7 -11.429 -5.613 3.686 1.00 0.00 C ATOM 100 CZ TYR A 7 -10.667 -5.956 4.778 1.00 0.00 C ATOM 101 OH TYR A 7 -11.080 -6.971 5.607 1.00 0.00 O ATOM 0 H TYR A 7 -8.100 -2.088 -0.399 1.00 0.00 H new ATOM 0 HA TYR A 7 -7.339 -3.400 2.083 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -9.140 -1.910 2.787 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -10.178 -2.522 1.515 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -8.164 -3.750 4.430 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -11.612 -4.332 2.001 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -8.899 -5.559 5.904 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -12.350 -6.139 3.479 1.00 0.00 H new ATOM 0 HH TYR A 7 -11.927 -7.338 5.278 1.00 0.00 H new ATOM 111 N PRO A 8 -7.660 -5.519 0.743 1.00 0.00 N ATOM 112 CA PRO A 8 -6.562 -5.590 1.726 1.00 0.00 C ATOM 113 C PRO A 8 -5.344 -4.795 1.243 1.00 0.00 C ATOM 114 O PRO A 8 -4.958 -4.904 0.072 1.00 0.00 O ATOM 115 CB PRO A 8 -6.215 -7.094 1.776 1.00 0.00 C ATOM 116 CG PRO A 8 -7.332 -7.776 1.060 1.00 0.00 C ATOM 117 CD PRO A 8 -7.831 -6.792 0.053 1.00 0.00 C ATOM 0 HA PRO A 8 -6.843 -5.175 2.694 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -5.258 -7.294 1.294 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -6.133 -7.446 2.805 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -6.986 -8.689 0.576 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -8.124 -8.062 1.753 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -7.257 -6.832 -0.873 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -8.873 -6.974 -0.210 1.00 0.00 H new ATOM 125 N PRO A 9 -4.748 -3.971 2.116 1.00 0.00 N ATOM 126 CA PRO A 9 -3.604 -3.144 1.756 1.00 0.00 C ATOM 127 C PRO A 9 -2.413 -3.991 1.343 1.00 0.00 C ATOM 128 O PRO A 9 -1.928 -4.844 2.110 1.00 0.00 O ATOM 129 CB PRO A 9 -3.292 -2.350 3.032 1.00 0.00 C ATOM 130 CG PRO A 9 -3.978 -3.080 4.134 1.00 0.00 C ATOM 131 CD PRO A 9 -5.142 -3.786 3.525 1.00 0.00 C ATOM 0 HA PRO A 9 -3.818 -2.501 0.903 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.218 -2.295 3.207 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.655 -1.325 2.955 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.300 -3.790 4.608 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -4.308 -2.388 4.909 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.331 -4.741 4.015 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.055 -3.197 3.610 1.00 0.00 H new ATOM 139 N GLU A 10 -1.976 -3.797 0.138 1.00 0.00 N ATOM 140 CA GLU A 10 -0.863 -4.524 -0.389 1.00 0.00 C ATOM 141 C GLU A 10 0.394 -3.723 -0.173 1.00 0.00 C ATOM 142 O GLU A 10 0.431 -2.523 -0.439 1.00 0.00 O ATOM 143 CB GLU A 10 -1.091 -4.830 -1.867 1.00 0.00 C ATOM 144 CG GLU A 10 0.041 -5.576 -2.546 1.00 0.00 C ATOM 145 CD GLU A 10 -0.313 -5.989 -3.946 1.00 0.00 C ATOM 146 OE1 GLU A 10 -0.602 -5.114 -4.794 1.00 0.00 O ATOM 147 OE2 GLU A 10 -0.299 -7.204 -4.237 1.00 0.00 O ATOM 0 H GLU A 10 -2.384 -3.125 -0.512 1.00 0.00 H new ATOM 0 HA GLU A 10 -0.757 -5.477 0.129 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -2.004 -5.417 -1.965 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.257 -3.892 -2.396 1.00 0.00 H new ATOM 0 HG2 GLU A 10 0.929 -4.944 -2.569 1.00 0.00 H new ATOM 0 HG3 GLU A 10 0.294 -6.460 -1.961 1.00 0.00 H new ATOM 154 N CYS A 11 1.394 -4.351 0.340 1.00 0.00 N ATOM 155 CA CYS A 11 2.617 -3.680 0.585 1.00 0.00 C ATOM 156 C CYS A 11 3.717 -4.419 -0.119 1.00 0.00 C ATOM 157 O CYS A 11 3.701 -5.646 -0.183 1.00 0.00 O ATOM 158 CB CYS A 11 2.887 -3.569 2.087 1.00 0.00 C ATOM 159 SG CYS A 11 4.298 -2.490 2.505 1.00 0.00 S ATOM 0 H CYS A 11 1.385 -5.337 0.599 1.00 0.00 H new ATOM 0 HA CYS A 11 2.565 -2.662 0.198 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.992 -3.189 2.580 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.073 -4.566 2.488 1.00 0.00 H new ATOM 164 N TRP A 12 4.626 -3.685 -0.682 1.00 0.00 N ATOM 165 CA TRP A 12 5.725 -4.251 -1.416 1.00 0.00 C ATOM 166 C TRP A 12 6.989 -3.863 -0.685 1.00 0.00 C ATOM 167 O TRP A 12 6.965 -2.885 0.053 1.00 0.00 O ATOM 168 CB TRP A 12 5.765 -3.655 -2.829 1.00 0.00 C ATOM 169 CG TRP A 12 4.479 -3.745 -3.578 1.00 0.00 C ATOM 170 CD1 TRP A 12 3.964 -4.833 -4.213 1.00 0.00 C ATOM 171 CD2 TRP A 12 3.549 -2.683 -3.782 1.00 0.00 C ATOM 172 NE1 TRP A 12 2.763 -4.508 -4.795 1.00 0.00 N ATOM 173 CE2 TRP A 12 2.488 -3.197 -4.544 1.00 0.00 C ATOM 174 CE3 TRP A 12 3.511 -1.345 -3.388 1.00 0.00 C ATOM 175 CZ2 TRP A 12 1.404 -2.422 -4.923 1.00 0.00 C ATOM 176 CZ3 TRP A 12 2.435 -0.576 -3.764 1.00 0.00 C ATOM 177 CH2 TRP A 12 1.396 -1.118 -4.525 1.00 0.00 C ATOM 0 H TRP A 12 4.630 -2.666 -0.647 1.00 0.00 H new ATOM 0 HA TRP A 12 5.623 -5.333 -1.492 1.00 0.00 H new ATOM 0 HB2 TRP A 12 6.057 -2.607 -2.759 1.00 0.00 H new ATOM 0 HB3 TRP A 12 6.540 -4.164 -3.402 1.00 0.00 H new ATOM 0 HD1 TRP A 12 4.430 -5.806 -4.253 1.00 0.00 H new ATOM 0 HE1 TRP A 12 2.172 -5.145 -5.329 1.00 0.00 H new ATOM 0 HE3 TRP A 12 4.311 -0.922 -2.799 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 0.597 -2.835 -5.511 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 2.392 0.461 -3.467 1.00 0.00 H new ATOM 0 HH2 TRP A 12 0.565 -0.488 -4.805 1.00 0.00 H new ATOM 188 N PRO A 13 8.121 -4.570 -0.889 1.00 0.00 N ATOM 189 CA PRO A 13 9.420 -4.241 -0.231 1.00 0.00 C ATOM 190 C PRO A 13 10.074 -2.972 -0.839 1.00 0.00 C ATOM 191 O PRO A 13 11.296 -2.875 -0.959 1.00 0.00 O ATOM 192 CB PRO A 13 10.269 -5.476 -0.556 1.00 0.00 C ATOM 193 CG PRO A 13 9.724 -5.972 -1.844 1.00 0.00 C ATOM 194 CD PRO A 13 8.247 -5.766 -1.760 1.00 0.00 C ATOM 0 HA PRO A 13 9.313 -4.029 0.833 1.00 0.00 H new ATOM 0 HB2 PRO A 13 11.325 -5.220 -0.644 1.00 0.00 H new ATOM 0 HB3 PRO A 13 10.188 -6.231 0.226 1.00 0.00 H new ATOM 0 HG2 PRO A 13 10.149 -5.426 -2.686 1.00 0.00 H new ATOM 0 HG3 PRO A 13 9.965 -7.025 -1.993 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.807 -5.597 -2.743 1.00 0.00 H new ATOM 0 HD3 PRO A 13 7.743 -6.632 -1.331 1.00 0.00 H new ATOM 202 N ASN A 14 9.246 -2.005 -1.161 1.00 0.00 N ATOM 203 CA ASN A 14 9.659 -0.762 -1.804 1.00 0.00 C ATOM 204 C ASN A 14 9.730 0.355 -0.786 1.00 0.00 C ATOM 205 O ASN A 14 10.028 1.505 -1.132 1.00 0.00 O ATOM 206 CB ASN A 14 8.640 -0.350 -2.894 1.00 0.00 C ATOM 207 CG ASN A 14 8.516 -1.317 -4.064 1.00 0.00 C ATOM 208 OD1 ASN A 14 8.728 -2.520 -3.934 1.00 0.00 O ATOM 209 ND2 ASN A 14 8.146 -0.805 -5.211 1.00 0.00 N ATOM 0 H ASN A 14 8.243 -2.054 -0.983 1.00 0.00 H new ATOM 0 HA ASN A 14 10.638 -0.929 -2.252 1.00 0.00 H new ATOM 0 HB2 ASN A 14 7.660 -0.239 -2.430 1.00 0.00 H new ATOM 0 HB3 ASN A 14 8.922 0.629 -3.281 1.00 0.00 H new ATOM 0 HD21 ASN A 14 8.027 -1.409 -6.024 1.00 0.00 H new ATOM 0 HD22 ASN A 14 7.977 0.198 -5.291 1.00 0.00 H new