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= -0.584 K(o=0.4,f=0.93) USER MOD Set 1.2: A 6 SER OG : rot 82:sc= 0.982 USER MOD Single : A 1 GLY N :NH3+ 168:sc= -0.323 (180deg=-0.454) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.0778 K(o=-0.078,f=-1.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.857 -0.431 0.816 1.00 0.00 N ATOM 2 CA GLY A 1 8.218 0.328 1.855 1.00 0.00 C ATOM 3 C GLY A 1 6.969 1.002 1.372 1.00 0.00 C ATOM 4 O GLY A 1 6.300 1.711 2.130 1.00 0.00 O ATOM 0 H2 GLY A 1 9.810 -0.710 1.126 1.00 0.00 H new ATOM 0 HA2 GLY A 1 7.975 -0.331 2.688 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.911 1.079 2.234 1.00 0.00 H new ATOM 8 N PHE A 2 6.637 0.792 0.123 1.00 0.00 N ATOM 9 CA PHE A 2 5.455 1.392 -0.419 1.00 0.00 C ATOM 10 C PHE A 2 4.266 0.496 -0.184 1.00 0.00 C ATOM 11 O PHE A 2 4.079 -0.516 -0.874 1.00 0.00 O ATOM 12 CB PHE A 2 5.596 1.747 -1.911 1.00 0.00 C ATOM 13 CG PHE A 2 4.378 2.451 -2.463 1.00 0.00 C ATOM 14 CD1 PHE A 2 3.529 1.816 -3.351 1.00 0.00 C ATOM 15 CD2 PHE A 2 4.072 3.740 -2.062 1.00 0.00 C ATOM 16 CE1 PHE A 2 2.402 2.451 -3.829 1.00 0.00 C ATOM 17 CE2 PHE A 2 2.947 4.382 -2.541 1.00 0.00 C ATOM 18 CZ PHE A 2 2.110 3.737 -3.424 1.00 0.00 C ATOM 0 H PHE A 2 7.167 0.214 -0.529 1.00 0.00 H new ATOM 0 HA PHE A 2 5.301 2.336 0.104 1.00 0.00 H new ATOM 0 HB2 PHE A 2 6.471 2.383 -2.047 1.00 0.00 H new ATOM 0 HB3 PHE A 2 5.773 0.835 -2.482 1.00 0.00 H new ATOM 0 HD1 PHE A 2 3.751 0.810 -3.674 1.00 0.00 H new ATOM 0 HD2 PHE A 2 4.721 4.250 -1.366 1.00 0.00 H new ATOM 0 HE1 PHE A 2 1.748 1.941 -4.521 1.00 0.00 H new ATOM 0 HE2 PHE A 2 2.724 5.390 -2.223 1.00 0.00 H new ATOM 0 HZ PHE A 2 1.228 4.236 -3.798 1.00 0.00 H new ATOM 28 N CYS A 3 3.517 0.823 0.821 1.00 0.00 N ATOM 29 CA CYS A 3 2.318 0.118 1.130 1.00 0.00 C ATOM 30 C CYS A 3 1.143 0.974 0.708 1.00 0.00 C ATOM 31 O CYS A 3 0.919 2.062 1.258 1.00 0.00 O ATOM 32 CB CYS A 3 2.228 -0.198 2.634 1.00 0.00 C ATOM 33 SG CYS A 3 3.631 -1.159 3.351 1.00 0.00 S ATOM 0 H CYS A 3 3.724 1.595 1.455 1.00 0.00 H new ATOM 0 HA CYS A 3 2.310 -0.832 0.595 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.145 0.743 3.177 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.307 -0.752 2.813 1.00 0.00 H new ATOM 38 N HIS A 4 0.425 0.513 -0.273 1.00 0.00 N ATOM 39 CA HIS A 4 -0.716 1.220 -0.785 1.00 0.00 C ATOM 40 C HIS A 4 -1.890 1.027 0.165 1.00 0.00 C ATOM 41 O HIS A 4 -2.096 -0.071 0.702 1.00 0.00 O ATOM 42 CB HIS A 4 -1.037 0.732 -2.218 1.00 0.00 C ATOM 43 CG HIS A 4 -2.268 1.330 -2.836 1.00 0.00 C ATOM 44 ND1 HIS A 4 -2.347 2.610 -3.340 1.00 0.00 N ATOM 45 CD2 HIS A 4 -3.490 0.789 -3.009 1.00 0.00 C ATOM 46 CE1 HIS A 4 -3.584 2.806 -3.786 1.00 0.00 C ATOM 47 NE2 HIS A 4 -4.327 1.724 -3.609 1.00 0.00 N ATOM 0 H HIS A 4 0.614 -0.371 -0.745 1.00 0.00 H new ATOM 0 HA HIS A 4 -0.505 2.288 -0.847 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -0.184 0.953 -2.859 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -1.149 -0.352 -2.199 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -3.775 -0.214 -2.726 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -3.936 3.724 -4.233 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -5.308 1.602 -3.860 1.00 0.00 H new ATOM 55 N ARG A 5 -2.628 2.080 0.388 1.00 0.00 N ATOM 56 CA ARG A 5 -3.735 2.049 1.297 1.00 0.00 C ATOM 57 C ARG A 5 -4.957 1.492 0.575 1.00 0.00 C ATOM 58 O ARG A 5 -5.695 2.205 -0.091 1.00 0.00 O ATOM 59 CB ARG A 5 -3.961 3.462 1.920 1.00 0.00 C ATOM 60 CG ARG A 5 -4.975 3.573 3.081 1.00 0.00 C ATOM 61 CD ARG A 5 -6.422 3.542 2.618 1.00 0.00 C ATOM 62 NE ARG A 5 -6.719 4.626 1.666 1.00 0.00 N ATOM 63 CZ ARG A 5 -7.704 4.599 0.766 1.00 0.00 C ATOM 64 NH1 ARG A 5 -8.560 3.578 0.736 1.00 0.00 N ATOM 65 NH2 ARG A 5 -7.833 5.598 -0.098 1.00 0.00 N ATOM 0 H ARG A 5 -2.476 2.985 -0.058 1.00 0.00 H new ATOM 0 HA ARG A 5 -3.530 1.384 2.136 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -2.999 3.831 2.276 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -4.285 4.133 1.124 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -4.807 2.755 3.781 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -4.794 4.500 3.625 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -6.633 2.580 2.150 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -7.081 3.627 3.482 1.00 0.00 H new ATOM 0 HE ARG A 5 -6.129 5.458 1.697 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -8.464 2.812 1.403 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -9.311 3.562 0.046 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -7.181 6.382 -0.072 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -8.584 5.582 -0.788 1.00 0.00 H new ATOM 79 N SER A 6 -5.079 0.214 0.641 1.00 0.00 N ATOM 80 CA SER A 6 -6.175 -0.510 0.080 1.00 0.00 C ATOM 81 C SER A 6 -6.663 -1.484 1.129 1.00 0.00 C ATOM 82 O SER A 6 -6.159 -1.461 2.266 1.00 0.00 O ATOM 83 CB SER A 6 -5.703 -1.230 -1.184 1.00 0.00 C ATOM 84 OG SER A 6 -4.472 -1.928 -0.948 1.00 0.00 O ATOM 0 H SER A 6 -4.394 -0.383 1.104 1.00 0.00 H new ATOM 0 HA SER A 6 -6.994 0.151 -0.203 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.467 -1.934 -1.513 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.567 -0.508 -1.989 1.00 0.00 H new ATOM 0 HG SER A 6 -4.661 -2.788 -0.518 1.00 0.00 H new ATOM 90 N TYR A 7 -7.602 -2.316 0.801 1.00 0.00 N ATOM 91 CA TYR A 7 -8.090 -3.272 1.746 1.00 0.00 C ATOM 92 C TYR A 7 -8.209 -4.639 1.067 1.00 0.00 C ATOM 93 O TYR A 7 -9.121 -4.850 0.266 1.00 0.00 O ATOM 94 CB TYR A 7 -9.446 -2.801 2.291 1.00 0.00 C ATOM 95 CG TYR A 7 -9.943 -3.579 3.474 1.00 0.00 C ATOM 96 CD1 TYR A 7 -11.014 -4.448 3.368 1.00 0.00 C ATOM 97 CD2 TYR A 7 -9.331 -3.441 4.704 1.00 0.00 C ATOM 98 CE1 TYR A 7 -11.461 -5.152 4.464 1.00 0.00 C ATOM 99 CE2 TYR A 7 -9.766 -4.140 5.796 1.00 0.00 C ATOM 100 CZ TYR A 7 -10.831 -4.994 5.675 1.00 0.00 C ATOM 101 OH TYR A 7 -11.267 -5.689 6.773 1.00 0.00 O ATOM 0 H TYR A 7 -8.047 -2.353 -0.116 1.00 0.00 H new ATOM 0 HA TYR A 7 -7.398 -3.364 2.583 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -9.367 -1.750 2.570 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -10.186 -2.864 1.493 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -11.505 -4.576 2.415 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -8.492 -2.768 4.806 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -12.301 -5.824 4.372 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -9.273 -4.020 6.749 1.00 0.00 H new ATOM 0 HH TYR A 7 -10.710 -5.461 7.547 1.00 0.00 H new ATOM 111 N PRO A 8 -7.259 -5.579 1.315 1.00 0.00 N ATOM 112 CA PRO A 8 -6.073 -5.381 2.188 1.00 0.00 C ATOM 113 C PRO A 8 -4.999 -4.485 1.530 1.00 0.00 C ATOM 114 O PRO A 8 -4.977 -4.331 0.296 1.00 0.00 O ATOM 115 CB PRO A 8 -5.512 -6.813 2.360 1.00 0.00 C ATOM 116 CG PRO A 8 -6.569 -7.715 1.830 1.00 0.00 C ATOM 117 CD PRO A 8 -7.279 -6.934 0.773 1.00 0.00 C ATOM 0 HA PRO A 8 -6.341 -4.886 3.121 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -4.578 -6.938 1.813 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -5.299 -7.029 3.407 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -6.135 -8.626 1.418 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.256 -8.018 2.620 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.768 -6.994 -0.188 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -8.296 -7.294 0.617 1.00 0.00 H new ATOM 125 N PRO A 9 -4.129 -3.853 2.336 1.00 0.00 N ATOM 126 CA PRO A 9 -3.065 -2.982 1.831 1.00 0.00 C ATOM 127 C PRO A 9 -2.025 -3.748 1.003 1.00 0.00 C ATOM 128 O PRO A 9 -1.367 -4.671 1.500 1.00 0.00 O ATOM 129 CB PRO A 9 -2.425 -2.401 3.103 1.00 0.00 C ATOM 130 CG PRO A 9 -2.787 -3.356 4.187 1.00 0.00 C ATOM 131 CD PRO A 9 -4.128 -3.913 3.815 1.00 0.00 C ATOM 0 HA PRO A 9 -3.457 -2.219 1.158 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -1.344 -2.316 2.997 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.804 -1.401 3.315 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.045 -4.150 4.272 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.828 -2.853 5.153 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -4.252 -4.934 4.175 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -4.940 -3.323 4.241 1.00 0.00 H new ATOM 139 N GLU A 10 -1.903 -3.377 -0.245 1.00 0.00 N ATOM 140 CA GLU A 10 -0.937 -3.981 -1.132 1.00 0.00 C ATOM 141 C GLU A 10 0.393 -3.301 -0.881 1.00 0.00 C ATOM 142 O GLU A 10 0.498 -2.085 -1.022 1.00 0.00 O ATOM 143 CB GLU A 10 -1.368 -3.753 -2.579 1.00 0.00 C ATOM 144 CG GLU A 10 -0.492 -4.437 -3.613 1.00 0.00 C ATOM 145 CD GLU A 10 -0.550 -5.932 -3.521 1.00 0.00 C ATOM 146 OE1 GLU A 10 -1.548 -6.517 -3.989 1.00 0.00 O ATOM 147 OE2 GLU A 10 0.403 -6.557 -3.020 1.00 0.00 O ATOM 0 H GLU A 10 -2.470 -2.647 -0.677 1.00 0.00 H new ATOM 0 HA GLU A 10 -0.860 -5.054 -0.955 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -2.392 -4.105 -2.699 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.374 -2.681 -2.778 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -0.803 -4.126 -4.610 1.00 0.00 H new ATOM 0 HG3 GLU A 10 0.539 -4.109 -3.484 1.00 0.00 H new ATOM 154 N CYS A 11 1.390 -4.035 -0.499 1.00 0.00 N ATOM 155 CA CYS A 11 2.629 -3.404 -0.177 1.00 0.00 C ATOM 156 C CYS A 11 3.790 -4.074 -0.869 1.00 0.00 C ATOM 157 O CYS A 11 3.762 -5.280 -1.152 1.00 0.00 O ATOM 158 CB CYS A 11 2.826 -3.332 1.344 1.00 0.00 C ATOM 159 SG CYS A 11 4.299 -2.389 1.876 1.00 0.00 S ATOM 0 H CYS A 11 1.373 -5.050 -0.404 1.00 0.00 H new ATOM 0 HA CYS A 11 2.593 -2.381 -0.550 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.940 -2.880 1.791 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.899 -4.346 1.736 1.00 0.00 H new ATOM 164 N TRP A 12 4.774 -3.283 -1.183 1.00 0.00 N ATOM 165 CA TRP A 12 5.967 -3.731 -1.825 1.00 0.00 C ATOM 166 C TRP A 12 7.138 -3.525 -0.866 1.00 0.00 C ATOM 167 O TRP A 12 7.165 -2.519 -0.140 1.00 0.00 O ATOM 168 CB TRP A 12 6.183 -2.960 -3.134 1.00 0.00 C ATOM 169 CG TRP A 12 5.158 -3.247 -4.200 1.00 0.00 C ATOM 170 CD1 TRP A 12 5.280 -4.139 -5.219 1.00 0.00 C ATOM 171 CD2 TRP A 12 3.866 -2.637 -4.358 1.00 0.00 C ATOM 172 NE1 TRP A 12 4.151 -4.121 -6.004 1.00 0.00 N ATOM 173 CE2 TRP A 12 3.270 -3.210 -5.497 1.00 0.00 C ATOM 174 CE3 TRP A 12 3.159 -1.667 -3.651 1.00 0.00 C ATOM 175 CZ2 TRP A 12 2.007 -2.844 -5.939 1.00 0.00 C ATOM 176 CZ3 TRP A 12 1.906 -1.304 -4.090 1.00 0.00 C ATOM 177 CH2 TRP A 12 1.343 -1.891 -5.223 1.00 0.00 C ATOM 0 H TRP A 12 4.765 -2.281 -0.993 1.00 0.00 H new ATOM 0 HA TRP A 12 5.888 -4.789 -2.075 1.00 0.00 H new ATOM 0 HB2 TRP A 12 6.176 -1.892 -2.918 1.00 0.00 H new ATOM 0 HB3 TRP A 12 7.172 -3.200 -3.524 1.00 0.00 H new ATOM 0 HD1 TRP A 12 6.140 -4.771 -5.388 1.00 0.00 H new ATOM 0 HE1 TRP A 12 3.997 -4.696 -6.832 1.00 0.00 H new ATOM 0 HE3 TRP A 12 3.587 -1.207 -2.773 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 1.567 -3.296 -6.816 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 1.350 -0.553 -3.549 1.00 0.00 H new ATOM 0 HH2 TRP A 12 0.358 -1.584 -5.541 1.00 0.00 H new ATOM 188 N PRO A 13 8.120 -4.463 -0.855 1.00 0.00 N ATOM 189 CA PRO A 13 9.273 -4.463 0.090 1.00 0.00 C ATOM 190 C PRO A 13 10.129 -3.171 0.140 1.00 0.00 C ATOM 191 O PRO A 13 10.989 -3.032 1.016 1.00 0.00 O ATOM 192 CB PRO A 13 10.125 -5.657 -0.361 1.00 0.00 C ATOM 193 CG PRO A 13 9.622 -6.022 -1.712 1.00 0.00 C ATOM 194 CD PRO A 13 8.175 -5.635 -1.744 1.00 0.00 C ATOM 0 HA PRO A 13 8.893 -4.526 1.110 1.00 0.00 H new ATOM 0 HB2 PRO A 13 11.182 -5.393 -0.395 1.00 0.00 H new ATOM 0 HB3 PRO A 13 10.027 -6.492 0.332 1.00 0.00 H new ATOM 0 HG2 PRO A 13 10.181 -5.500 -2.489 1.00 0.00 H new ATOM 0 HG3 PRO A 13 9.743 -7.090 -1.896 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.846 -5.390 -2.754 1.00 0.00 H new ATOM 0 HD3 PRO A 13 7.535 -6.442 -1.387 1.00 0.00 H new ATOM 202 N ASN A 14 9.934 -2.249 -0.789 1.00 0.00 N ATOM 203 CA ASN A 14 10.629 -0.952 -0.724 1.00 0.00 C ATOM 204 C ASN A 14 10.030 -0.065 0.345 1.00 0.00 C ATOM 205 O ASN A 14 10.627 0.937 0.747 1.00 0.00 O ATOM 206 CB ASN A 14 10.656 -0.204 -2.069 1.00 0.00 C ATOM 207 CG ASN A 14 11.636 -0.790 -3.066 1.00 0.00 C ATOM 208 OD1 ASN A 14 12.651 -1.381 -2.684 1.00 0.00 O ATOM 209 ND2 ASN A 14 11.369 -0.607 -4.336 1.00 0.00 N ATOM 0 H ASN A 14 9.312 -2.361 -1.590 1.00 0.00 H new ATOM 0 HA ASN A 14 11.662 -1.185 -0.467 1.00 0.00 H new ATOM 0 HB2 ASN A 14 9.656 -0.217 -2.503 1.00 0.00 H new ATOM 0 HB3 ASN A 14 10.912 0.840 -1.890 1.00 0.00 H new ATOM 0 HD21 ASN A 14 12.010 -0.958 -5.048 1.00 0.00 H new ATOM 0 HD22 ASN A 14 10.520 -0.114 -4.613 1.00 0.00 H new TER 216 ASN A 14