USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=4 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 HE2:sc= 0.531 K(o=2.2,f=-4.4!) USER MOD Set 1.2: A 6 SER OG : rot 71:sc= 1.67 USER MOD Single : A 1 GLY N :NH3+ 148:sc= -0.387 (180deg=-1.38!) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=-0.11) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.924 -0.583 0.508 1.00 0.00 N ATOM 2 CA GLY A 1 8.590 -0.016 1.772 1.00 0.00 C ATOM 3 C GLY A 1 7.460 0.939 1.589 1.00 0.00 C ATOM 4 O GLY A 1 7.480 2.061 2.096 1.00 0.00 O ATOM 0 H2 GLY A 1 9.944 -0.786 0.477 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.310 -0.801 2.475 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.453 0.498 2.195 1.00 0.00 H new ATOM 8 N PHE A 2 6.497 0.515 0.824 1.00 0.00 N ATOM 9 CA PHE A 2 5.364 1.324 0.523 1.00 0.00 C ATOM 10 C PHE A 2 4.128 0.469 0.616 1.00 0.00 C ATOM 11 O PHE A 2 4.101 -0.657 0.094 1.00 0.00 O ATOM 12 CB PHE A 2 5.493 1.931 -0.888 1.00 0.00 C ATOM 13 CG PHE A 2 4.419 2.936 -1.232 1.00 0.00 C ATOM 14 CD1 PHE A 2 4.622 4.275 -0.998 1.00 0.00 C ATOM 15 CD2 PHE A 2 3.211 2.536 -1.782 1.00 0.00 C ATOM 16 CE1 PHE A 2 3.648 5.201 -1.297 1.00 0.00 C ATOM 17 CE2 PHE A 2 2.232 3.456 -2.088 1.00 0.00 C ATOM 18 CZ PHE A 2 2.450 4.790 -1.845 1.00 0.00 C ATOM 0 H PHE A 2 6.480 -0.408 0.391 1.00 0.00 H new ATOM 0 HA PHE A 2 5.299 2.147 1.235 1.00 0.00 H new ATOM 0 HB2 PHE A 2 6.467 2.413 -0.976 1.00 0.00 H new ATOM 0 HB3 PHE A 2 5.469 1.125 -1.621 1.00 0.00 H new ATOM 0 HD1 PHE A 2 5.559 4.605 -0.574 1.00 0.00 H new ATOM 0 HD2 PHE A 2 3.035 1.488 -1.973 1.00 0.00 H new ATOM 0 HE1 PHE A 2 3.822 6.249 -1.103 1.00 0.00 H new ATOM 0 HE2 PHE A 2 1.296 3.129 -2.517 1.00 0.00 H new ATOM 0 HZ PHE A 2 1.686 5.515 -2.082 1.00 0.00 H new ATOM 28 N CYS A 3 3.142 0.970 1.288 1.00 0.00 N ATOM 29 CA CYS A 3 1.894 0.285 1.421 1.00 0.00 C ATOM 30 C CYS A 3 0.815 1.048 0.715 1.00 0.00 C ATOM 31 O CYS A 3 0.562 2.217 1.026 1.00 0.00 O ATOM 32 CB CYS A 3 1.528 0.074 2.887 1.00 0.00 C ATOM 33 SG CYS A 3 2.653 -1.045 3.783 1.00 0.00 S ATOM 0 H CYS A 3 3.179 1.872 1.764 1.00 0.00 H new ATOM 0 HA CYS A 3 1.995 -0.698 0.962 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.518 1.041 3.390 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.515 -0.325 2.943 1.00 0.00 H new ATOM 38 N HIS A 4 0.228 0.418 -0.264 1.00 0.00 N ATOM 39 CA HIS A 4 -0.864 0.988 -0.998 1.00 0.00 C ATOM 40 C HIS A 4 -2.076 1.024 -0.095 1.00 0.00 C ATOM 41 O HIS A 4 -2.369 0.032 0.596 1.00 0.00 O ATOM 42 CB HIS A 4 -1.162 0.138 -2.240 1.00 0.00 C ATOM 43 CG HIS A 4 -2.247 0.692 -3.108 1.00 0.00 C ATOM 44 ND1 HIS A 4 -3.511 0.154 -3.204 1.00 0.00 N ATOM 45 CD2 HIS A 4 -2.234 1.763 -3.923 1.00 0.00 C ATOM 46 CE1 HIS A 4 -4.214 0.900 -4.063 1.00 0.00 C ATOM 47 NE2 HIS A 4 -3.481 1.898 -4.528 1.00 0.00 N ATOM 0 H HIS A 4 0.498 -0.515 -0.577 1.00 0.00 H new ATOM 0 HA HIS A 4 -0.609 1.997 -1.324 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -0.251 0.043 -2.830 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -1.442 -0.866 -1.922 1.00 0.00 H new ATOM 0 HD1 HIS A 4 -3.851 -0.669 -2.707 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -1.389 2.416 -4.083 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -5.241 0.713 -4.340 1.00 0.00 H new ATOM 55 N ARG A 5 -2.762 2.137 -0.076 1.00 0.00 N ATOM 56 CA ARG A 5 -3.917 2.269 0.764 1.00 0.00 C ATOM 57 C ARG A 5 -5.124 1.643 0.102 1.00 0.00 C ATOM 58 O ARG A 5 -5.833 2.276 -0.680 1.00 0.00 O ATOM 59 CB ARG A 5 -4.183 3.722 1.154 1.00 0.00 C ATOM 60 CG ARG A 5 -2.991 4.406 1.801 1.00 0.00 C ATOM 61 CD ARG A 5 -2.483 3.671 3.033 1.00 0.00 C ATOM 62 NE ARG A 5 -1.266 4.302 3.542 1.00 0.00 N ATOM 63 CZ ARG A 5 -0.320 3.707 4.275 1.00 0.00 C ATOM 64 NH1 ARG A 5 -0.499 2.482 4.758 1.00 0.00 N ATOM 65 NH2 ARG A 5 0.790 4.356 4.561 1.00 0.00 N ATOM 0 H ARG A 5 -2.539 2.962 -0.633 1.00 0.00 H new ATOM 0 HA ARG A 5 -3.716 1.732 1.691 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -4.473 4.281 0.264 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -5.028 3.756 1.842 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.184 4.484 1.072 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -3.269 5.423 2.079 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -3.251 3.672 3.807 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -2.282 2.629 2.785 1.00 0.00 H new ATOM 0 HE ARG A 5 -1.126 5.287 3.317 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -1.368 1.982 4.571 1.00 0.00 H new ATOM 0 HH12 ARG A 5 0.233 2.042 5.316 1.00 0.00 H new ATOM 0 HH21 ARG A 5 0.925 5.309 4.223 1.00 0.00 H new ATOM 0 HH22 ARG A 5 1.514 3.906 5.120 1.00 0.00 H new ATOM 79 N SER A 6 -5.273 0.384 0.345 1.00 0.00 N ATOM 80 CA SER A 6 -6.370 -0.391 -0.133 1.00 0.00 C ATOM 81 C SER A 6 -6.707 -1.422 0.916 1.00 0.00 C ATOM 82 O SER A 6 -6.085 -1.435 1.987 1.00 0.00 O ATOM 83 CB SER A 6 -5.995 -1.057 -1.471 1.00 0.00 C ATOM 84 OG SER A 6 -4.718 -1.714 -1.395 1.00 0.00 O ATOM 0 H SER A 6 -4.610 -0.154 0.903 1.00 0.00 H new ATOM 0 HA SER A 6 -7.241 0.240 -0.312 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.762 -1.781 -1.745 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.971 -0.304 -2.259 1.00 0.00 H new ATOM 0 HG SER A 6 -4.793 -2.509 -0.827 1.00 0.00 H new ATOM 90 N TYR A 7 -7.665 -2.246 0.649 1.00 0.00 N ATOM 91 CA TYR A 7 -7.978 -3.322 1.530 1.00 0.00 C ATOM 92 C TYR A 7 -7.996 -4.608 0.720 1.00 0.00 C ATOM 93 O TYR A 7 -8.873 -4.789 -0.140 1.00 0.00 O ATOM 94 CB TYR A 7 -9.319 -3.100 2.244 1.00 0.00 C ATOM 95 CG TYR A 7 -9.641 -4.189 3.244 1.00 0.00 C ATOM 96 CD1 TYR A 7 -10.460 -5.260 2.908 1.00 0.00 C ATOM 97 CD2 TYR A 7 -9.098 -4.159 4.513 1.00 0.00 C ATOM 98 CE1 TYR A 7 -10.724 -6.263 3.811 1.00 0.00 C ATOM 99 CE2 TYR A 7 -9.361 -5.154 5.422 1.00 0.00 C ATOM 100 CZ TYR A 7 -10.168 -6.202 5.068 1.00 0.00 C ATOM 101 OH TYR A 7 -10.413 -7.199 5.974 1.00 0.00 O ATOM 0 H TYR A 7 -8.252 -2.193 -0.184 1.00 0.00 H new ATOM 0 HA TYR A 7 -7.220 -3.383 2.311 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -9.297 -2.138 2.756 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -10.116 -3.048 1.502 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -10.897 -5.305 1.921 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -8.455 -3.339 4.796 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -11.361 -7.090 3.536 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -8.933 -5.110 6.413 1.00 0.00 H new ATOM 0 HH TYR A 7 -9.944 -7.002 6.812 1.00 0.00 H new ATOM 111 N PRO A 8 -7.032 -5.512 0.933 1.00 0.00 N ATOM 112 CA PRO A 8 -5.936 -5.350 1.913 1.00 0.00 C ATOM 113 C PRO A 8 -4.854 -4.360 1.427 1.00 0.00 C ATOM 114 O PRO A 8 -4.772 -4.049 0.219 1.00 0.00 O ATOM 115 CB PRO A 8 -5.338 -6.775 2.009 1.00 0.00 C ATOM 116 CG PRO A 8 -6.300 -7.647 1.279 1.00 0.00 C ATOM 117 CD PRO A 8 -6.916 -6.780 0.236 1.00 0.00 C ATOM 0 HA PRO A 8 -6.294 -4.947 2.861 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -4.346 -6.818 1.559 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -5.230 -7.089 3.047 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -5.792 -8.500 0.829 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.057 -8.046 1.954 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.290 -6.702 -0.653 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.885 -7.158 -0.089 1.00 0.00 H new ATOM 125 N PRO A 9 -4.060 -3.796 2.353 1.00 0.00 N ATOM 126 CA PRO A 9 -2.987 -2.894 1.998 1.00 0.00 C ATOM 127 C PRO A 9 -1.819 -3.644 1.365 1.00 0.00 C ATOM 128 O PRO A 9 -1.170 -4.488 2.009 1.00 0.00 O ATOM 129 CB PRO A 9 -2.574 -2.256 3.332 1.00 0.00 C ATOM 130 CG PRO A 9 -2.991 -3.235 4.376 1.00 0.00 C ATOM 131 CD PRO A 9 -4.176 -3.974 3.818 1.00 0.00 C ATOM 0 HA PRO A 9 -3.296 -2.155 1.259 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -1.500 -2.076 3.367 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.063 -1.293 3.477 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.179 -3.924 4.609 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -3.253 -2.726 5.303 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -4.153 -5.028 4.094 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -5.113 -3.566 4.196 1.00 0.00 H new ATOM 139 N GLU A 10 -1.593 -3.378 0.109 1.00 0.00 N ATOM 140 CA GLU A 10 -0.509 -3.985 -0.608 1.00 0.00 C ATOM 141 C GLU A 10 0.791 -3.302 -0.300 1.00 0.00 C ATOM 142 O GLU A 10 1.014 -2.155 -0.687 1.00 0.00 O ATOM 143 CB GLU A 10 -0.780 -4.014 -2.108 1.00 0.00 C ATOM 144 CG GLU A 10 -1.755 -5.095 -2.517 1.00 0.00 C ATOM 145 CD GLU A 10 -1.186 -6.470 -2.253 1.00 0.00 C ATOM 146 OE1 GLU A 10 -0.550 -7.050 -3.158 1.00 0.00 O ATOM 147 OE2 GLU A 10 -1.319 -6.993 -1.142 1.00 0.00 O ATOM 0 H GLU A 10 -2.156 -2.734 -0.446 1.00 0.00 H new ATOM 0 HA GLU A 10 -0.428 -5.019 -0.273 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.171 -3.045 -2.419 1.00 0.00 H new ATOM 0 HB3 GLU A 10 0.161 -4.163 -2.638 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -2.689 -4.973 -1.968 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -1.992 -4.993 -3.576 1.00 0.00 H new ATOM 154 N CYS A 11 1.615 -3.976 0.430 1.00 0.00 N ATOM 155 CA CYS A 11 2.899 -3.470 0.780 1.00 0.00 C ATOM 156 C CYS A 11 3.939 -4.202 -0.026 1.00 0.00 C ATOM 157 O CYS A 11 4.015 -5.432 0.012 1.00 0.00 O ATOM 158 CB CYS A 11 3.162 -3.650 2.276 1.00 0.00 C ATOM 159 SG CYS A 11 1.904 -2.884 3.366 1.00 0.00 S ATOM 0 H CYS A 11 1.414 -4.903 0.804 1.00 0.00 H new ATOM 0 HA CYS A 11 2.943 -2.403 0.561 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.215 -4.716 2.497 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.137 -3.226 2.514 1.00 0.00 H new ATOM 164 N TRP A 12 4.700 -3.475 -0.776 1.00 0.00 N ATOM 165 CA TRP A 12 5.747 -4.052 -1.562 1.00 0.00 C ATOM 166 C TRP A 12 7.117 -3.710 -0.961 1.00 0.00 C ATOM 167 O TRP A 12 7.222 -2.720 -0.213 1.00 0.00 O ATOM 168 CB TRP A 12 5.597 -3.700 -3.067 1.00 0.00 C ATOM 169 CG TRP A 12 5.246 -2.275 -3.378 1.00 0.00 C ATOM 170 CD1 TRP A 12 6.091 -1.219 -3.484 1.00 0.00 C ATOM 171 CD2 TRP A 12 3.937 -1.770 -3.675 1.00 0.00 C ATOM 172 NE1 TRP A 12 5.387 -0.083 -3.815 1.00 0.00 N ATOM 173 CE2 TRP A 12 4.066 -0.398 -3.936 1.00 0.00 C ATOM 174 CE3 TRP A 12 2.670 -2.350 -3.739 1.00 0.00 C ATOM 175 CZ2 TRP A 12 2.981 0.401 -4.262 1.00 0.00 C ATOM 176 CZ3 TRP A 12 1.593 -1.554 -4.062 1.00 0.00 C ATOM 177 CH2 TRP A 12 1.757 -0.190 -4.320 1.00 0.00 C ATOM 0 H TRP A 12 4.615 -2.462 -0.863 1.00 0.00 H new ATOM 0 HA TRP A 12 5.665 -5.138 -1.526 1.00 0.00 H new ATOM 0 HB2 TRP A 12 6.533 -3.941 -3.571 1.00 0.00 H new ATOM 0 HB3 TRP A 12 4.829 -4.344 -3.495 1.00 0.00 H new ATOM 0 HD1 TRP A 12 7.159 -1.263 -3.331 1.00 0.00 H new ATOM 0 HE1 TRP A 12 5.789 0.845 -3.948 1.00 0.00 H new ATOM 0 HE3 TRP A 12 2.536 -3.403 -3.539 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 3.103 1.455 -4.463 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 0.607 -1.991 -4.117 1.00 0.00 H new ATOM 0 HH2 TRP A 12 0.893 0.408 -4.571 1.00 0.00 H new ATOM 188 N PRO A 13 8.183 -4.523 -1.271 1.00 0.00 N ATOM 189 CA PRO A 13 9.544 -4.413 -0.661 1.00 0.00 C ATOM 190 C PRO A 13 10.190 -3.031 -0.726 1.00 0.00 C ATOM 191 O PRO A 13 11.191 -2.787 -0.056 1.00 0.00 O ATOM 192 CB PRO A 13 10.373 -5.421 -1.445 1.00 0.00 C ATOM 193 CG PRO A 13 9.382 -6.415 -1.913 1.00 0.00 C ATOM 194 CD PRO A 13 8.148 -5.641 -2.238 1.00 0.00 C ATOM 0 HA PRO A 13 9.480 -4.601 0.411 1.00 0.00 H new ATOM 0 HB2 PRO A 13 10.889 -4.949 -2.281 1.00 0.00 H new ATOM 0 HB3 PRO A 13 11.136 -5.883 -0.819 1.00 0.00 H new ATOM 0 HG2 PRO A 13 9.749 -6.950 -2.789 1.00 0.00 H new ATOM 0 HG3 PRO A 13 9.184 -7.161 -1.143 1.00 0.00 H new ATOM 0 HD2 PRO A 13 8.157 -5.283 -3.267 1.00 0.00 H new ATOM 0 HD3 PRO A 13 7.250 -6.247 -2.120 1.00 0.00 H new ATOM 202 N ASN A 14 9.633 -2.142 -1.535 1.00 0.00 N ATOM 203 CA ASN A 14 10.080 -0.743 -1.591 1.00 0.00 C ATOM 204 C ASN A 14 9.910 -0.102 -0.217 1.00 0.00 C ATOM 205 O ASN A 14 10.684 0.777 0.186 1.00 0.00 O ATOM 206 CB ASN A 14 9.233 0.052 -2.596 1.00 0.00 C ATOM 207 CG ASN A 14 9.660 1.508 -2.725 1.00 0.00 C ATOM 208 OD1 ASN A 14 9.191 2.376 -1.989 1.00 0.00 O ATOM 209 ND2 ASN A 14 10.518 1.790 -3.663 1.00 0.00 N ATOM 0 H ASN A 14 8.864 -2.359 -2.169 1.00 0.00 H new ATOM 0 HA ASN A 14 11.126 -0.728 -1.899 1.00 0.00 H new ATOM 0 HB2 ASN A 14 9.298 -0.426 -3.573 1.00 0.00 H new ATOM 0 HB3 ASN A 14 8.187 0.013 -2.290 1.00 0.00 H new ATOM 0 HD21 ASN A 14 10.820 2.754 -3.805 1.00 0.00 H new ATOM 0 HD22 ASN A 14 10.888 1.047 -4.256 1.00 0.00 H new