USER MOD reduce.3.24.130724 H: found=0, std=0, add=106, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 107 hydrogens (2 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=-0.059) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -0.925 K(o=-0.93,f=-0.18) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.392 6.677 -3.731 1.00 0.00 N ATOM 2 CA GLY A 1 -5.584 6.191 -2.610 1.00 0.00 C ATOM 3 C GLY A 1 -5.259 4.720 -2.758 1.00 0.00 C ATOM 4 O GLY A 1 -5.866 3.866 -2.093 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.597 7.688 -3.599 1.00 0.00 H new ATOM 0 H2 GLY A 1 -5.869 6.543 -4.620 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.285 6.145 -3.772 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -4.659 6.765 -2.551 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.121 6.354 -1.675 1.00 0.00 H new ATOM 10 N CYS A 2 -4.293 4.412 -3.606 1.00 0.00 N ATOM 11 CA CYS A 2 -3.910 3.030 -3.885 1.00 0.00 C ATOM 12 C CYS A 2 -3.180 2.486 -2.671 1.00 0.00 C ATOM 13 O CYS A 2 -3.416 1.378 -2.225 1.00 0.00 O ATOM 14 CB CYS A 2 -2.983 2.994 -5.104 1.00 0.00 C ATOM 15 SG CYS A 2 -2.945 1.398 -6.012 1.00 0.00 S ATOM 0 H CYS A 2 -3.751 5.106 -4.121 1.00 0.00 H new ATOM 0 HA CYS A 2 -4.793 2.426 -4.094 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.288 3.780 -5.795 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.971 3.232 -4.778 1.00 0.00 H new ATOM 20 N CYS A 3 -2.373 3.339 -2.094 1.00 0.00 N ATOM 21 CA CYS A 3 -1.547 3.025 -0.924 1.00 0.00 C ATOM 22 C CYS A 3 -2.415 2.824 0.330 1.00 0.00 C ATOM 23 O CYS A 3 -1.955 2.350 1.349 1.00 0.00 O ATOM 24 CB CYS A 3 -0.505 4.150 -0.717 1.00 0.00 C ATOM 25 SG CYS A 3 0.703 3.890 0.626 1.00 0.00 S ATOM 0 H CYS A 3 -2.259 4.298 -2.422 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.021 2.086 -1.099 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.043 4.286 -1.649 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.039 5.080 -0.523 1.00 0.00 H new ATOM 30 N SER A 4 -3.678 3.170 0.235 1.00 0.00 N ATOM 31 CA SER A 4 -4.585 2.985 1.329 1.00 0.00 C ATOM 32 C SER A 4 -5.212 1.589 1.218 1.00 0.00 C ATOM 33 O SER A 4 -5.685 1.018 2.208 1.00 0.00 O ATOM 34 CB SER A 4 -5.667 4.087 1.286 1.00 0.00 C ATOM 35 OG SER A 4 -6.554 4.009 2.385 1.00 0.00 O ATOM 0 H SER A 4 -4.097 3.584 -0.598 1.00 0.00 H new ATOM 0 HA SER A 4 -4.060 3.059 2.281 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.186 5.065 1.278 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.233 4.002 0.358 1.00 0.00 H new ATOM 0 HG SER A 4 -7.220 4.725 2.319 1.00 0.00 H new ATOM 41 N ASP A 5 -5.133 1.019 0.031 1.00 0.00 N ATOM 42 CA ASP A 5 -5.765 -0.254 -0.267 1.00 0.00 C ATOM 43 C ASP A 5 -4.769 -1.395 -0.095 1.00 0.00 C ATOM 44 O ASP A 5 -3.763 -1.417 -0.772 1.00 0.00 O ATOM 45 CB ASP A 5 -6.312 -0.232 -1.692 1.00 0.00 C ATOM 46 CG ASP A 5 -7.054 -1.482 -2.049 1.00 0.00 C ATOM 47 OD1 ASP A 5 -8.076 -1.787 -1.396 1.00 0.00 O ATOM 48 OD2 ASP A 5 -6.677 -2.146 -3.010 1.00 0.00 O ATOM 0 H ASP A 5 -4.628 1.426 -0.756 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.589 -0.415 0.428 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -6.976 0.625 -1.808 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -5.487 -0.093 -2.391 1.00 0.00 H new ATOM 53 N PRO A 6 -5.057 -2.354 0.825 1.00 0.00 N ATOM 54 CA PRO A 6 -4.155 -3.479 1.188 1.00 0.00 C ATOM 55 C PRO A 6 -3.320 -4.140 0.044 1.00 0.00 C ATOM 56 O PRO A 6 -2.091 -4.205 0.174 1.00 0.00 O ATOM 57 CB PRO A 6 -5.067 -4.479 1.898 1.00 0.00 C ATOM 58 CG PRO A 6 -6.160 -3.649 2.480 1.00 0.00 C ATOM 59 CD PRO A 6 -6.305 -2.410 1.618 1.00 0.00 C ATOM 0 HA PRO A 6 -3.346 -3.091 1.807 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.460 -5.220 1.202 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -4.529 -5.025 2.673 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -7.094 -4.210 2.505 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -5.926 -3.374 3.509 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.181 -2.477 0.973 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.426 -1.515 2.228 1.00 0.00 H new ATOM 67 N PRO A 7 -3.914 -4.623 -1.094 1.00 0.00 N ATOM 68 CA PRO A 7 -3.116 -5.246 -2.160 1.00 0.00 C ATOM 69 C PRO A 7 -2.150 -4.255 -2.823 1.00 0.00 C ATOM 70 O PRO A 7 -1.107 -4.640 -3.346 1.00 0.00 O ATOM 71 CB PRO A 7 -4.147 -5.761 -3.163 1.00 0.00 C ATOM 72 CG PRO A 7 -5.395 -5.010 -2.873 1.00 0.00 C ATOM 73 CD PRO A 7 -5.357 -4.652 -1.416 1.00 0.00 C ATOM 0 HA PRO A 7 -2.480 -6.039 -1.767 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -3.816 -5.591 -4.188 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -4.300 -6.834 -3.051 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -5.459 -4.114 -3.490 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -6.272 -5.616 -3.099 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -5.827 -3.687 -1.230 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -5.887 -5.387 -0.810 1.00 0.00 H new ATOM 81 N CYS A 8 -2.474 -2.985 -2.746 1.00 0.00 N ATOM 82 CA CYS A 8 -1.641 -1.948 -3.306 1.00 0.00 C ATOM 83 C CYS A 8 -0.898 -1.239 -2.161 1.00 0.00 C ATOM 84 O CYS A 8 -0.348 -0.158 -2.315 1.00 0.00 O ATOM 85 CB CYS A 8 -2.497 -0.956 -4.116 1.00 0.00 C ATOM 86 SG CYS A 8 -1.537 0.281 -5.076 1.00 0.00 S ATOM 0 H CYS A 8 -3.322 -2.643 -2.294 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.910 -2.383 -3.988 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.128 -1.519 -4.804 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.162 -0.428 -3.432 1.00 0.00 H new ATOM 91 N ARG A 9 -0.883 -1.870 -1.013 1.00 0.00 N ATOM 92 CA ARG A 9 -0.195 -1.329 0.136 1.00 0.00 C ATOM 93 C ARG A 9 0.920 -2.282 0.508 1.00 0.00 C ATOM 94 O ARG A 9 2.066 -1.888 0.682 1.00 0.00 O ATOM 95 CB ARG A 9 -1.196 -1.215 1.268 1.00 0.00 C ATOM 96 CG ARG A 9 -0.781 -0.338 2.414 1.00 0.00 C ATOM 97 CD ARG A 9 -1.946 -0.169 3.387 1.00 0.00 C ATOM 98 NE ARG A 9 -1.667 0.779 4.474 1.00 0.00 N ATOM 99 CZ ARG A 9 -2.575 1.621 5.015 1.00 0.00 C ATOM 100 NH1 ARG A 9 -3.836 1.657 4.557 1.00 0.00 N ATOM 101 NH2 ARG A 9 -2.225 2.416 6.019 1.00 0.00 N ATOM 0 H ARG A 9 -1.343 -2.765 -0.848 1.00 0.00 H new ATOM 0 HA ARG A 9 0.228 -0.346 -0.073 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.134 -0.834 0.863 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.398 -2.215 1.653 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.073 -0.777 2.929 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.463 0.636 2.042 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -2.823 0.170 2.836 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.194 -1.140 3.816 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.718 0.803 4.848 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.118 1.044 3.792 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -4.512 2.297 4.974 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.272 2.391 6.381 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.909 3.052 6.428 1.00 0.00 H new ATOM 115 N ASN A 10 0.560 -3.551 0.556 1.00 0.00 N ATOM 116 CA ASN A 10 1.471 -4.669 0.884 1.00 0.00 C ATOM 117 C ASN A 10 2.672 -4.742 -0.058 1.00 0.00 C ATOM 118 O ASN A 10 3.783 -5.083 0.341 1.00 0.00 O ATOM 119 CB ASN A 10 0.688 -5.998 0.864 1.00 0.00 C ATOM 120 CG ASN A 10 1.574 -7.228 0.987 1.00 0.00 C ATOM 121 OD1 ASN A 10 2.010 -7.798 -0.013 1.00 0.00 O ATOM 122 ND2 ASN A 10 1.847 -7.636 2.190 1.00 0.00 N ATOM 0 H ASN A 10 -0.394 -3.857 0.366 1.00 0.00 H new ATOM 0 HA ASN A 10 1.867 -4.489 1.883 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -0.034 -5.997 1.681 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.119 -6.061 -0.064 1.00 0.00 H new ATOM 0 HD21 ASN A 10 2.441 -8.454 2.329 1.00 0.00 H new ATOM 0 HD22 ASN A 10 1.468 -7.138 2.996 1.00 0.00 H new ATOM 129 N LYS A 11 2.448 -4.367 -1.281 1.00 0.00 N ATOM 130 CA LYS A 11 3.446 -4.424 -2.315 1.00 0.00 C ATOM 131 C LYS A 11 4.244 -3.140 -2.371 1.00 0.00 C ATOM 132 O LYS A 11 5.099 -2.957 -3.249 1.00 0.00 O ATOM 133 CB LYS A 11 2.738 -4.637 -3.638 1.00 0.00 C ATOM 134 CG LYS A 11 2.046 -5.983 -3.736 1.00 0.00 C ATOM 135 CD LYS A 11 1.333 -6.165 -5.059 1.00 0.00 C ATOM 136 CE LYS A 11 0.625 -7.504 -5.094 1.00 0.00 C ATOM 137 NZ LYS A 11 -0.071 -7.735 -6.367 1.00 0.00 N ATOM 0 H LYS A 11 1.549 -4.005 -1.598 1.00 0.00 H new ATOM 0 HA LYS A 11 4.138 -5.240 -2.107 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.002 -3.846 -3.780 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.462 -4.548 -4.448 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.781 -6.778 -3.609 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.328 -6.080 -2.922 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.612 -5.361 -5.205 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.050 -6.103 -5.878 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.351 -8.300 -4.930 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.093 -7.554 -4.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.540 -8.663 -6.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.783 -6.991 -6.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.616 -7.715 -7.147 1.00 0.00 H new ATOM 151 N HIS A 12 3.987 -2.261 -1.439 1.00 0.00 N ATOM 152 CA HIS A 12 4.587 -0.944 -1.449 1.00 0.00 C ATOM 153 C HIS A 12 5.030 -0.513 -0.035 1.00 0.00 C ATOM 154 O HIS A 12 4.766 0.617 0.357 1.00 0.00 O ATOM 155 CB HIS A 12 3.541 0.051 -1.995 1.00 0.00 C ATOM 156 CG HIS A 12 3.111 -0.235 -3.400 1.00 0.00 C ATOM 157 ND1 HIS A 12 3.808 0.147 -4.523 1.00 0.00 N ATOM 158 CD2 HIS A 12 2.060 -0.951 -3.838 1.00 0.00 C ATOM 159 CE1 HIS A 12 3.172 -0.350 -5.584 1.00 0.00 C ATOM 160 NE2 HIS A 12 2.094 -1.028 -5.222 1.00 0.00 N ATOM 0 H HIS A 12 3.360 -2.432 -0.653 1.00 0.00 H new ATOM 0 HA HIS A 12 5.477 -0.959 -2.078 1.00 0.00 H new ATOM 0 HB2 HIS A 12 2.665 0.035 -1.346 1.00 0.00 H new ATOM 0 HB3 HIS A 12 3.953 1.059 -1.949 1.00 0.00 H new ATOM 0 HD2 HIS A 12 1.305 -1.398 -3.208 1.00 0.00 H new ATOM 0 HE1 HIS A 12 3.494 -0.217 -6.606 1.00 0.00 H new ATOM 0 HE2 HIS A 12 1.430 -1.505 -5.831 1.00 0.00 H new ATOM 168 N PRO A 13 5.804 -1.355 0.717 1.00 0.00 N ATOM 169 CA PRO A 13 6.152 -1.064 2.123 1.00 0.00 C ATOM 170 C PRO A 13 7.045 0.176 2.300 1.00 0.00 C ATOM 171 O PRO A 13 7.148 0.721 3.400 1.00 0.00 O ATOM 172 CB PRO A 13 6.890 -2.324 2.578 1.00 0.00 C ATOM 173 CG PRO A 13 7.447 -2.905 1.330 1.00 0.00 C ATOM 174 CD PRO A 13 6.437 -2.618 0.266 1.00 0.00 C ATOM 0 HA PRO A 13 5.260 -0.832 2.704 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.680 -2.085 3.291 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.215 -3.022 3.073 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.411 -2.458 1.086 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.610 -3.977 1.436 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.906 -2.505 -0.712 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.707 -3.423 0.178 1.00 0.00 H new ATOM 182 N ASP A 14 7.672 0.629 1.227 1.00 0.00 N ATOM 183 CA ASP A 14 8.532 1.807 1.308 1.00 0.00 C ATOM 184 C ASP A 14 7.693 3.063 1.418 1.00 0.00 C ATOM 185 O ASP A 14 7.968 3.940 2.236 1.00 0.00 O ATOM 186 CB ASP A 14 9.469 1.917 0.105 1.00 0.00 C ATOM 187 CG ASP A 14 10.383 3.123 0.193 1.00 0.00 C ATOM 188 OD1 ASP A 14 11.471 3.019 0.798 1.00 0.00 O ATOM 189 OD2 ASP A 14 10.042 4.194 -0.350 1.00 0.00 O ATOM 0 H ASP A 14 7.606 0.209 0.300 1.00 0.00 H new ATOM 0 HA ASP A 14 9.147 1.697 2.201 1.00 0.00 H new ATOM 0 HB2 ASP A 14 10.072 1.012 0.034 1.00 0.00 H new ATOM 0 HB3 ASP A 14 8.877 1.979 -0.808 1.00 0.00 H new ATOM 194 N LEU A 15 6.653 3.133 0.624 1.00 0.00 N ATOM 195 CA LEU A 15 5.790 4.280 0.637 1.00 0.00 C ATOM 196 C LEU A 15 4.651 4.096 1.603 1.00 0.00 C ATOM 197 O LEU A 15 4.280 5.020 2.312 1.00 0.00 O ATOM 198 CB LEU A 15 5.278 4.718 -0.765 1.00 0.00 C ATOM 199 CG LEU A 15 4.594 3.672 -1.667 1.00 0.00 C ATOM 200 CD1 LEU A 15 3.724 4.374 -2.698 1.00 0.00 C ATOM 201 CD2 LEU A 15 5.637 2.834 -2.404 1.00 0.00 C ATOM 0 H LEU A 15 6.386 2.406 -0.039 1.00 0.00 H new ATOM 0 HA LEU A 15 6.414 5.104 0.983 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.574 5.537 -0.618 1.00 0.00 H new ATOM 0 HB3 LEU A 15 6.128 5.122 -1.315 1.00 0.00 H new ATOM 0 HG LEU A 15 3.986 3.023 -1.036 1.00 0.00 H new ATOM 0 HD11 LEU A 15 3.242 3.631 -3.334 1.00 0.00 H new ATOM 0 HD12 LEU A 15 2.962 4.965 -2.189 1.00 0.00 H new ATOM 0 HD13 LEU A 15 4.343 5.029 -3.311 1.00 0.00 H new ATOM 0 HD21 LEU A 15 5.135 2.101 -3.036 1.00 0.00 H new ATOM 0 HD22 LEU A 15 6.255 3.484 -3.023 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.267 2.318 -1.680 1.00 0.00 H new ATOM 213 N CYS A 16 4.116 2.913 1.648 1.00 0.00 N ATOM 214 CA CYS A 16 3.051 2.592 2.522 1.00 0.00 C ATOM 215 C CYS A 16 3.616 2.070 3.828 1.00 0.00 C ATOM 216 O CYS A 16 3.869 0.877 3.978 1.00 0.00 O ATOM 217 CB CYS A 16 2.180 1.546 1.858 1.00 0.00 C ATOM 218 SG CYS A 16 1.490 2.062 0.244 1.00 0.00 S ATOM 0 H CYS A 16 4.421 2.135 1.063 1.00 0.00 H new ATOM 0 HA CYS A 16 2.449 3.476 2.735 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.766 0.638 1.717 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.358 1.294 2.528 1.00 0.00 H new HETATM 223 N NH2 A 17 3.855 2.964 4.755 1.00 0.00 N TER 226 NH2 A 17