USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 87 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 4 SER OG : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -2.43 K(o=-2.4,f=-5.1!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -0.445 X(o=-0.45,f=-0.017) USER MOD ----------------------------------------------------------------- ATOM 21 N CYS A 3 -4.516 0.023 -1.741 1.00 1.00 N ATOM 22 CA CYS A 3 -4.554 0.853 -0.536 1.00 1.00 C ATOM 23 C CYS A 3 -5.368 0.159 0.548 1.00 1.00 C ATOM 24 O CYS A 3 -5.411 0.604 1.691 1.00 1.00 O ATOM 25 CB CYS A 3 -5.161 2.222 -0.852 1.00 1.00 C ATOM 26 SG CYS A 3 -3.980 3.532 -0.427 1.00 1.00 S ATOM 0 HA CYS A 3 -3.535 0.997 -0.178 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -5.418 2.281 -1.910 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -6.086 2.358 -0.291 1.00 1.00 H new ATOM 31 N SER A 4 -6.000 -0.942 0.166 1.00 1.00 N ATOM 32 CA SER A 4 -6.812 -1.730 1.090 1.00 1.00 C ATOM 33 C SER A 4 -6.174 -3.098 1.317 1.00 1.00 C ATOM 34 O SER A 4 -6.380 -3.725 2.355 1.00 1.00 O ATOM 35 CB SER A 4 -8.213 -1.903 0.511 1.00 1.00 C ATOM 36 OG SER A 4 -8.900 -2.936 1.214 1.00 1.00 O ATOM 0 H SER A 4 -5.967 -1.314 -0.783 1.00 1.00 H new ATOM 0 HA SER A 4 -6.874 -1.209 2.046 1.00 1.00 H new ATOM 0 HB2 SER A 4 -8.767 -0.967 0.588 1.00 1.00 H new ATOM 0 HB3 SER A 4 -8.151 -2.150 -0.549 1.00 1.00 H new ATOM 0 HG SER A 4 -9.800 -3.043 0.841 1.00 1.00 H new ATOM 42 N ASP A 5 -5.400 -3.546 0.332 1.00 1.00 N ATOM 43 CA ASP A 5 -4.722 -4.836 0.412 1.00 1.00 C ATOM 44 C ASP A 5 -3.307 -4.663 0.986 1.00 1.00 C ATOM 45 O ASP A 5 -2.414 -4.132 0.313 1.00 1.00 O ATOM 46 CB ASP A 5 -4.646 -5.453 -0.991 1.00 1.00 C ATOM 47 CG ASP A 5 -5.391 -6.775 -1.027 1.00 1.00 C ATOM 48 OD1 ASP A 5 -4.904 -7.720 -0.441 1.00 1.00 O ATOM 49 OD2 ASP A 5 -6.439 -6.825 -1.642 1.00 1.00 O ATOM 0 H ASP A 5 -5.227 -3.033 -0.533 1.00 1.00 H new ATOM 0 HA ASP A 5 -5.284 -5.496 1.073 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -5.075 -4.766 -1.721 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -3.604 -5.607 -1.272 1.00 1.00 H new ATOM 54 N PRO A 6 -3.083 -5.098 2.204 1.00 1.00 N ATOM 55 CA PRO A 6 -1.747 -4.988 2.866 1.00 1.00 C ATOM 56 C PRO A 6 -0.600 -5.310 1.908 1.00 1.00 C ATOM 57 O PRO A 6 0.438 -4.644 1.914 1.00 1.00 O ATOM 58 CB PRO A 6 -1.833 -6.014 3.997 1.00 1.00 C ATOM 59 CG PRO A 6 -3.283 -6.090 4.350 1.00 1.00 C ATOM 60 CD PRO A 6 -4.073 -5.745 3.084 1.00 1.00 C ATOM 0 HA PRO A 6 -1.536 -3.977 3.215 1.00 1.00 H new ATOM 0 HB2 PRO A 6 -1.455 -6.985 3.677 1.00 1.00 H new ATOM 0 HB3 PRO A 6 -1.235 -5.705 4.854 1.00 1.00 H new ATOM 0 HG2 PRO A 6 -3.541 -7.088 4.705 1.00 1.00 H new ATOM 0 HG3 PRO A 6 -3.521 -5.394 5.154 1.00 1.00 H new ATOM 0 HD2 PRO A 6 -4.493 -6.638 2.621 1.00 1.00 H new ATOM 0 HD3 PRO A 6 -4.906 -5.078 3.304 1.00 1.00 H new ATOM 68 N ARG A 7 -0.802 -6.329 1.082 1.00 1.00 N ATOM 69 CA ARG A 7 0.210 -6.738 0.111 1.00 1.00 C ATOM 70 C ARG A 7 0.731 -5.532 -0.673 1.00 1.00 C ATOM 71 O ARG A 7 1.921 -5.449 -0.972 1.00 1.00 O ATOM 72 CB ARG A 7 -0.387 -7.771 -0.854 1.00 1.00 C ATOM 73 CG ARG A 7 -0.629 -9.090 -0.109 1.00 1.00 C ATOM 74 CD ARG A 7 -1.723 -9.889 -0.822 1.00 1.00 C ATOM 75 NE ARG A 7 -3.042 -9.488 -0.324 1.00 1.00 N ATOM 76 CZ ARG A 7 -3.692 -10.180 0.591 1.00 1.00 C ATOM 77 NH1 ARG A 7 -3.187 -11.249 1.096 1.00 1.00 N ATOM 78 NH2 ARG A 7 -4.842 -9.777 0.980 1.00 1.00 N ATOM 0 H ARG A 7 -1.655 -6.888 1.063 1.00 1.00 H new ATOM 0 HA ARG A 7 1.047 -7.184 0.649 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -1.324 -7.398 -1.268 1.00 1.00 H new ATOM 0 HB3 ARG A 7 0.290 -7.934 -1.693 1.00 1.00 H new ATOM 0 HG2 ARG A 7 0.292 -9.671 -0.069 1.00 1.00 H new ATOM 0 HG3 ARG A 7 -0.924 -8.889 0.921 1.00 1.00 H new ATOM 0 HD2 ARG A 7 -1.665 -9.721 -1.897 1.00 1.00 H new ATOM 0 HD3 ARG A 7 -1.572 -10.956 -0.657 1.00 1.00 H new ATOM 0 HE ARG A 7 -3.473 -8.643 -0.699 1.00 1.00 H new ATOM 0 HH11 ARG A 7 -2.270 -11.574 0.790 1.00 1.00 H new ATOM 0 HH12 ARG A 7 -3.703 -11.772 1.803 1.00 1.00 H new ATOM 0 HH21 ARG A 7 -5.246 -8.929 0.583 1.00 1.00 H new ATOM 0 HH22 ARG A 7 -5.355 -10.304 1.687 1.00 1.00 H new ATOM 103 N ASN A 9 -0.106 -1.935 0.195 1.00 1.00 N ATOM 104 CA ASN A 9 0.257 -0.923 1.192 1.00 1.00 C ATOM 105 C ASN A 9 1.689 -1.131 1.703 1.00 1.00 C ATOM 106 O ASN A 9 2.382 -0.170 2.029 1.00 1.00 O ATOM 107 CB ASN A 9 -0.721 -1.003 2.372 1.00 1.00 C ATOM 108 CG ASN A 9 -1.620 0.225 2.408 1.00 1.00 C ATOM 109 OD1 ASN A 9 -1.164 1.324 2.709 1.00 1.00 O ATOM 110 ND2 ASN A 9 -2.876 0.103 2.125 1.00 1.00 N ATOM 0 HA ASN A 9 0.203 0.058 0.720 1.00 1.00 H new ATOM 0 HB2 ASN A 9 -1.330 -1.903 2.286 1.00 1.00 H new ATOM 0 HB3 ASN A 9 -0.166 -1.081 3.307 1.00 1.00 H new ATOM 0 HD21 ASN A 9 -3.487 0.920 2.152 1.00 1.00 H new ATOM 0 HD22 ASN A 9 -3.256 -0.810 1.875 1.00 1.00 H new ATOM 117 N TYR A 10 2.119 -2.387 1.782 1.00 1.00 N ATOM 118 CA TYR A 10 3.466 -2.699 2.268 1.00 1.00 C ATOM 119 C TYR A 10 4.516 -2.495 1.168 1.00 1.00 C ATOM 120 O TYR A 10 5.672 -2.175 1.454 1.00 1.00 O ATOM 121 CB TYR A 10 3.506 -4.144 2.772 1.00 1.00 C ATOM 122 CG TYR A 10 2.874 -4.231 4.147 1.00 1.00 C ATOM 123 CD1 TYR A 10 1.593 -3.708 4.371 1.00 1.00 C ATOM 124 CD2 TYR A 10 3.566 -4.845 5.197 1.00 1.00 C ATOM 125 CE1 TYR A 10 1.010 -3.796 5.640 1.00 1.00 C ATOM 126 CE2 TYR A 10 2.978 -4.934 6.466 1.00 1.00 C ATOM 127 CZ TYR A 10 1.702 -4.411 6.687 1.00 1.00 C ATOM 128 OH TYR A 10 1.122 -4.500 7.934 1.00 1.00 O ATOM 0 H TYR A 10 1.563 -3.201 1.519 1.00 1.00 H new ATOM 0 HA TYR A 10 3.703 -2.019 3.086 1.00 1.00 H new ATOM 0 HB2 TYR A 10 2.976 -4.795 2.077 1.00 1.00 H new ATOM 0 HB3 TYR A 10 4.537 -4.495 2.814 1.00 1.00 H new ATOM 0 HD1 TYR A 10 1.055 -3.236 3.562 1.00 1.00 H new ATOM 0 HD2 TYR A 10 4.553 -5.250 5.029 1.00 1.00 H new ATOM 0 HE1 TYR A 10 0.025 -3.388 5.811 1.00 1.00 H new ATOM 0 HE2 TYR A 10 3.513 -5.408 7.275 1.00 1.00 H new ATOM 0 HH TYR A 10 1.734 -4.957 8.548 1.00 1.00 H new ATOM 138 N ASP A 11 4.103 -2.661 -0.085 1.00 1.00 N ATOM 139 CA ASP A 11 5.007 -2.473 -1.219 1.00 1.00 C ATOM 140 C ASP A 11 4.865 -1.050 -1.774 1.00 1.00 C ATOM 141 O ASP A 11 5.798 -0.496 -2.361 1.00 1.00 O ATOM 142 CB ASP A 11 4.682 -3.496 -2.316 1.00 1.00 C ATOM 143 CG ASP A 11 5.086 -4.897 -1.885 1.00 1.00 C ATOM 144 OD1 ASP A 11 6.073 -5.030 -1.185 1.00 1.00 O ATOM 145 OD2 ASP A 11 4.405 -5.827 -2.267 1.00 1.00 O ATOM 0 H ASP A 11 3.152 -2.924 -0.342 1.00 1.00 H new ATOM 0 HA ASP A 11 6.034 -2.621 -0.884 1.00 1.00 H new ATOM 0 HB2 ASP A 11 3.615 -3.472 -2.537 1.00 1.00 H new ATOM 0 HB3 ASP A 11 5.204 -3.229 -3.235 1.00 1.00 H new ATOM 150 N HIS A 12 3.687 -0.469 -1.571 1.00 1.00 N ATOM 151 CA HIS A 12 3.404 0.889 -2.036 1.00 1.00 C ATOM 152 C HIS A 12 2.918 1.768 -0.870 1.00 1.00 C ATOM 153 O HIS A 12 1.890 2.444 -0.968 1.00 1.00 O ATOM 154 CB HIS A 12 2.332 0.848 -3.139 1.00 1.00 C ATOM 155 CG HIS A 12 2.700 -0.171 -4.183 1.00 1.00 C ATOM 156 ND1 HIS A 12 3.247 0.184 -5.407 1.00 1.00 N ATOM 157 CD2 HIS A 12 2.597 -1.538 -4.202 1.00 1.00 C ATOM 158 CE1 HIS A 12 3.453 -0.949 -6.104 1.00 1.00 C ATOM 159 NE2 HIS A 12 3.073 -2.029 -5.416 1.00 1.00 N ATOM 0 H HIS A 12 2.909 -0.917 -1.086 1.00 1.00 H new ATOM 0 HA HIS A 12 4.322 1.319 -2.438 1.00 1.00 H new ATOM 0 HB2 HIS A 12 1.363 0.602 -2.705 1.00 1.00 H new ATOM 0 HB3 HIS A 12 2.235 1.832 -3.599 1.00 1.00 H new ATOM 0 HD2 HIS A 12 2.206 -2.143 -3.397 1.00 1.00 H new ATOM 0 HE1 HIS A 12 3.874 -0.981 -7.098 1.00 1.00 H new ATOM 0 HE2 HIS A 12 3.121 -3.003 -5.715 1.00 1.00 H new ATOM 167 N PRO A 13 3.632 1.776 0.229 1.00 1.00 N ATOM 168 CA PRO A 13 3.252 2.592 1.426 1.00 1.00 C ATOM 169 C PRO A 13 3.276 4.093 1.135 1.00 1.00 C ATOM 170 O PRO A 13 2.336 4.816 1.471 1.00 1.00 O ATOM 171 CB PRO A 13 4.297 2.214 2.484 1.00 1.00 C ATOM 172 CG PRO A 13 5.447 1.634 1.729 1.00 1.00 C ATOM 173 CD PRO A 13 4.871 1.018 0.456 1.00 1.00 C ATOM 0 HA PRO A 13 2.231 2.387 1.748 1.00 1.00 H new ATOM 0 HB2 PRO A 13 4.606 3.088 3.058 1.00 1.00 H new ATOM 0 HB3 PRO A 13 3.892 1.493 3.194 1.00 1.00 H new ATOM 0 HG2 PRO A 13 6.180 2.404 1.489 1.00 1.00 H new ATOM 0 HG3 PRO A 13 5.961 0.880 2.326 1.00 1.00 H new ATOM 0 HD2 PRO A 13 5.560 1.117 -0.383 1.00 1.00 H new ATOM 0 HD3 PRO A 13 4.672 -0.046 0.581 1.00 1.00 H new ATOM 181 N GLU A 14 4.350 4.552 0.504 1.00 1.00 N ATOM 182 CA GLU A 14 4.496 5.969 0.158 1.00 1.00 C ATOM 183 C GLU A 14 3.240 6.492 -0.546 1.00 1.00 C ATOM 184 O GLU A 14 2.821 7.630 -0.329 1.00 1.00 O ATOM 185 CB GLU A 14 5.722 6.142 -0.754 1.00 1.00 C ATOM 186 CG GLU A 14 5.744 7.550 -1.375 1.00 1.00 C ATOM 187 CD GLU A 14 6.443 8.541 -0.453 1.00 1.00 C ATOM 188 OE1 GLU A 14 6.172 8.515 0.734 1.00 1.00 O ATOM 189 OE2 GLU A 14 7.230 9.324 -0.949 1.00 1.00 O ATOM 0 H GLU A 14 5.135 3.967 0.219 1.00 1.00 H new ATOM 0 HA GLU A 14 4.633 6.544 1.074 1.00 1.00 H new ATOM 0 HB2 GLU A 14 6.634 5.978 -0.180 1.00 1.00 H new ATOM 0 HB3 GLU A 14 5.703 5.391 -1.544 1.00 1.00 H new ATOM 0 HG2 GLU A 14 6.256 7.519 -2.337 1.00 1.00 H new ATOM 0 HG3 GLU A 14 4.724 7.883 -1.567 1.00 1.00 H new ATOM 196 N ILE A 15 2.645 5.659 -1.388 1.00 1.00 N ATOM 197 CA ILE A 15 1.443 6.057 -2.122 1.00 1.00 C ATOM 198 C ILE A 15 0.221 6.070 -1.206 1.00 1.00 C ATOM 199 O ILE A 15 -0.571 7.009 -1.224 1.00 1.00 O ATOM 200 CB ILE A 15 1.210 5.118 -3.323 1.00 1.00 C ATOM 201 CG1 ILE A 15 0.104 4.097 -3.017 1.00 1.00 C ATOM 202 CG2 ILE A 15 2.497 4.361 -3.659 1.00 1.00 C ATOM 203 CD1 ILE A 15 -0.114 3.203 -4.240 1.00 1.00 C ATOM 0 H ILE A 15 2.968 4.711 -1.582 1.00 1.00 H new ATOM 0 HA ILE A 15 1.594 7.070 -2.496 1.00 1.00 H new ATOM 0 HB ILE A 15 0.906 5.733 -4.170 1.00 1.00 H new ATOM 0 HG12 ILE A 15 0.382 3.491 -2.155 1.00 1.00 H new ATOM 0 HG13 ILE A 15 -0.821 4.613 -2.760 1.00 1.00 H new ATOM 0 HG21 ILE A 15 2.320 3.701 -4.508 1.00 1.00 H new ATOM 0 HG22 ILE A 15 3.283 5.073 -3.910 1.00 1.00 H new ATOM 0 HG23 ILE A 15 2.806 3.769 -2.798 1.00 1.00 H new ATOM 0 HD11 ILE A 15 -0.899 2.477 -4.025 1.00 1.00 H new ATOM 0 HD12 ILE A 15 -0.410 3.816 -5.091 1.00 1.00 H new ATOM 0 HD13 ILE A 15 0.811 2.677 -4.476 1.00 1.00 H new ATOM 215 N CYS A 16 0.067 5.020 -0.410 1.00 1.00 N ATOM 216 CA CYS A 16 -1.070 4.930 0.502 1.00 1.00 C ATOM 217 C CYS A 16 -0.864 5.808 1.737 1.00 1.00 C ATOM 218 O CYS A 16 -1.812 6.392 2.254 1.00 1.00 O ATOM 219 CB CYS A 16 -1.272 3.478 0.923 1.00 1.00 C ATOM 220 SG CYS A 16 -2.179 2.615 -0.384 1.00 1.00 S ATOM 0 H CYS A 16 0.706 4.226 -0.375 1.00 1.00 H new ATOM 0 HA CYS A 16 -1.957 5.289 -0.020 1.00 1.00 H new ATOM 0 HB2 CYS A 16 -0.309 2.997 1.095 1.00 1.00 H new ATOM 0 HB3 CYS A 16 -1.825 3.430 1.861 1.00 1.00 H new