USER MOD reduce.3.24.130724 H: found=0, std=0, add=106, rem=0, adj=4 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 Set 1.1: A 1 GLY N :NH3+ 174:sc= 1.22 (180deg=0) USER MOD Set 1.2: A 4 SER OG : rot -149:sc= 1.06 USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=-0.0048) USER MOD Single : A 11 LYS NZ :NH3+ 168:sc= -0.0207 (180deg=-0.159) USER MOD Single : A 12 HIS :FLIP no HE2:sc= 0.242 F(o=-1.5,f=0.24) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.249 6.444 -1.389 1.00 0.00 N ATOM 2 CA GLY A 1 -5.572 6.155 -2.645 1.00 0.00 C ATOM 3 C GLY A 1 -5.337 4.678 -2.788 1.00 0.00 C ATOM 4 O GLY A 1 -5.965 3.886 -2.081 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.313 7.474 -1.258 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.206 6.037 -1.409 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.712 6.028 -0.601 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.172 6.516 -3.480 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.621 6.686 -2.683 1.00 0.00 H new ATOM 10 N CYS A 2 -4.425 4.291 -3.656 1.00 0.00 N ATOM 11 CA CYS A 2 -4.110 2.871 -3.866 1.00 0.00 C ATOM 12 C CYS A 2 -3.252 2.424 -2.704 1.00 0.00 C ATOM 13 O CYS A 2 -3.345 1.313 -2.217 1.00 0.00 O ATOM 14 CB CYS A 2 -3.338 2.703 -5.176 1.00 0.00 C ATOM 15 SG CYS A 2 -3.430 1.041 -5.946 1.00 0.00 S ATOM 0 H CYS A 2 -3.882 4.932 -4.234 1.00 0.00 H new ATOM 0 HA CYS A 2 -5.021 2.275 -3.925 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.710 3.436 -5.892 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -2.290 2.940 -4.992 1.00 0.00 H new ATOM 20 N CYS A 3 -2.480 3.361 -2.229 1.00 0.00 N ATOM 21 CA CYS A 3 -1.587 3.217 -1.086 1.00 0.00 C ATOM 22 C CYS A 3 -2.386 2.925 0.199 1.00 0.00 C ATOM 23 O CYS A 3 -1.856 2.405 1.186 1.00 0.00 O ATOM 24 CB CYS A 3 -0.783 4.523 -0.939 1.00 0.00 C ATOM 25 SG CYS A 3 0.415 4.561 0.424 1.00 0.00 S ATOM 0 H CYS A 3 -2.446 4.294 -2.639 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.911 2.377 -1.247 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.250 4.707 -1.872 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.484 5.347 -0.805 1.00 0.00 H new ATOM 30 N SER A 4 -3.663 3.240 0.159 1.00 0.00 N ATOM 31 CA SER A 4 -4.547 3.066 1.266 1.00 0.00 C ATOM 32 C SER A 4 -5.269 1.713 1.150 1.00 0.00 C ATOM 33 O SER A 4 -6.046 1.325 2.028 1.00 0.00 O ATOM 34 CB SER A 4 -5.555 4.183 1.188 1.00 0.00 C ATOM 35 OG SER A 4 -4.911 5.403 0.810 1.00 0.00 O ATOM 0 H SER A 4 -4.115 3.632 -0.667 1.00 0.00 H new ATOM 0 HA SER A 4 -4.004 3.083 2.211 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.331 3.933 0.464 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.047 4.307 2.153 1.00 0.00 H new ATOM 0 HG SER A 4 -5.383 6.161 1.214 1.00 0.00 H new ATOM 41 N ASP A 5 -5.009 1.013 0.062 1.00 0.00 N ATOM 42 CA ASP A 5 -5.646 -0.263 -0.209 1.00 0.00 C ATOM 43 C ASP A 5 -4.651 -1.384 0.031 1.00 0.00 C ATOM 44 O ASP A 5 -3.618 -1.413 -0.606 1.00 0.00 O ATOM 45 CB ASP A 5 -6.174 -0.297 -1.656 1.00 0.00 C ATOM 46 CG ASP A 5 -6.871 -1.592 -2.006 1.00 0.00 C ATOM 47 OD1 ASP A 5 -7.953 -1.878 -1.426 1.00 0.00 O ATOM 48 OD2 ASP A 5 -6.385 -2.331 -2.891 1.00 0.00 O ATOM 0 H ASP A 5 -4.351 1.312 -0.658 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.494 -0.397 0.462 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -6.867 0.532 -1.803 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -5.342 -0.143 -2.343 1.00 0.00 H new ATOM 53 N PRO A 6 -4.953 -2.313 0.971 1.00 0.00 N ATOM 54 CA PRO A 6 -4.042 -3.406 1.380 1.00 0.00 C ATOM 55 C PRO A 6 -3.277 -4.151 0.235 1.00 0.00 C ATOM 56 O PRO A 6 -2.044 -4.213 0.291 1.00 0.00 O ATOM 57 CB PRO A 6 -4.920 -4.337 2.223 1.00 0.00 C ATOM 58 CG PRO A 6 -5.996 -3.455 2.754 1.00 0.00 C ATOM 59 CD PRO A 6 -6.221 -2.369 1.729 1.00 0.00 C ATOM 0 HA PRO A 6 -3.199 -2.990 1.931 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.332 -5.147 1.621 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -4.350 -4.797 3.030 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.912 -4.022 2.923 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -5.705 -3.026 3.713 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.063 -2.605 1.078 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.443 -1.413 2.204 1.00 0.00 H new ATOM 67 N PRO A 7 -3.943 -4.691 -0.840 1.00 0.00 N ATOM 68 CA PRO A 7 -3.222 -5.381 -1.929 1.00 0.00 C ATOM 69 C PRO A 7 -2.280 -4.440 -2.685 1.00 0.00 C ATOM 70 O PRO A 7 -1.302 -4.868 -3.290 1.00 0.00 O ATOM 71 CB PRO A 7 -4.338 -5.868 -2.864 1.00 0.00 C ATOM 72 CG PRO A 7 -5.559 -5.866 -2.024 1.00 0.00 C ATOM 73 CD PRO A 7 -5.399 -4.713 -1.084 1.00 0.00 C ATOM 0 HA PRO A 7 -2.592 -6.184 -1.545 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.449 -5.209 -3.725 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -4.124 -6.865 -3.250 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.455 -5.752 -2.635 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -5.662 -6.805 -1.479 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -5.750 -3.780 -1.525 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -5.962 -4.861 -0.162 1.00 0.00 H new ATOM 81 N CYS A 8 -2.560 -3.163 -2.610 1.00 0.00 N ATOM 82 CA CYS A 8 -1.767 -2.163 -3.285 1.00 0.00 C ATOM 83 C CYS A 8 -0.872 -1.445 -2.260 1.00 0.00 C ATOM 84 O CYS A 8 -0.244 -0.424 -2.544 1.00 0.00 O ATOM 85 CB CYS A 8 -2.700 -1.177 -4.010 1.00 0.00 C ATOM 86 SG CYS A 8 -1.881 0.009 -5.144 1.00 0.00 S ATOM 0 H CYS A 8 -3.345 -2.786 -2.079 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.122 -2.629 -4.030 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.431 -1.750 -4.580 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.253 -0.611 -3.260 1.00 0.00 H new ATOM 91 N ARG A 9 -0.813 -1.994 -1.069 1.00 0.00 N ATOM 92 CA ARG A 9 -0.001 -1.435 -0.009 1.00 0.00 C ATOM 93 C ARG A 9 1.071 -2.421 0.356 1.00 0.00 C ATOM 94 O ARG A 9 2.209 -2.066 0.628 1.00 0.00 O ATOM 95 CB ARG A 9 -0.869 -1.188 1.185 1.00 0.00 C ATOM 96 CG ARG A 9 -0.197 -0.400 2.273 1.00 0.00 C ATOM 97 CD ARG A 9 -1.163 -0.079 3.396 1.00 0.00 C ATOM 98 NE ARG A 9 -1.757 -1.287 3.986 1.00 0.00 N ATOM 99 CZ ARG A 9 -2.945 -1.335 4.613 1.00 0.00 C ATOM 100 NH1 ARG A 9 -3.641 -0.218 4.839 1.00 0.00 N ATOM 101 NH2 ARG A 9 -3.412 -2.488 5.045 1.00 0.00 N ATOM 0 H ARG A 9 -1.324 -2.837 -0.806 1.00 0.00 H new ATOM 0 HA ARG A 9 0.454 -0.500 -0.338 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.766 -0.657 0.866 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.193 -2.146 1.591 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.647 -0.966 2.667 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.205 0.525 1.860 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.641 0.482 4.171 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.957 0.565 3.016 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.227 -2.156 3.914 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -3.272 0.683 4.535 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -4.542 -0.266 5.316 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.872 -3.342 4.904 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -4.313 -2.527 5.521 1.00 0.00 H new ATOM 115 N ASN A 10 0.676 -3.662 0.353 1.00 0.00 N ATOM 116 CA ASN A 10 1.561 -4.816 0.618 1.00 0.00 C ATOM 117 C ASN A 10 2.720 -4.861 -0.375 1.00 0.00 C ATOM 118 O ASN A 10 3.810 -5.340 -0.072 1.00 0.00 O ATOM 119 CB ASN A 10 0.741 -6.117 0.559 1.00 0.00 C ATOM 120 CG ASN A 10 1.546 -7.390 0.794 1.00 0.00 C ATOM 121 OD1 ASN A 10 2.074 -7.994 -0.141 1.00 0.00 O ATOM 122 ND2 ASN A 10 1.618 -7.824 2.026 1.00 0.00 N ATOM 0 H ASN A 10 -0.290 -3.931 0.164 1.00 0.00 H new ATOM 0 HA ASN A 10 1.989 -4.708 1.615 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -0.053 -6.063 1.303 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.260 -6.183 -0.417 1.00 0.00 H new ATOM 0 HD21 ASN A 10 2.122 -8.686 2.234 1.00 0.00 H new ATOM 0 HD22 ASN A 10 1.170 -7.301 2.778 1.00 0.00 H new ATOM 129 N LYS A 11 2.475 -4.318 -1.539 1.00 0.00 N ATOM 130 CA LYS A 11 3.431 -4.254 -2.597 1.00 0.00 C ATOM 131 C LYS A 11 4.209 -2.951 -2.551 1.00 0.00 C ATOM 132 O LYS A 11 5.051 -2.702 -3.399 1.00 0.00 O ATOM 133 CB LYS A 11 2.689 -4.332 -3.921 1.00 0.00 C ATOM 134 CG LYS A 11 1.928 -5.632 -4.150 1.00 0.00 C ATOM 135 CD LYS A 11 2.855 -6.838 -4.101 1.00 0.00 C ATOM 136 CE LYS A 11 2.110 -8.135 -4.358 1.00 0.00 C ATOM 137 NZ LYS A 11 1.508 -8.190 -5.709 1.00 0.00 N ATOM 0 H LYS A 11 1.577 -3.898 -1.777 1.00 0.00 H new ATOM 0 HA LYS A 11 4.132 -5.082 -2.489 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.986 -3.501 -3.977 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.405 -4.199 -4.732 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.151 -5.738 -3.393 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.427 -5.596 -5.118 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.644 -6.720 -4.843 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.339 -6.884 -3.125 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.796 -8.973 -4.236 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.326 -8.253 -3.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.191 -9.160 -5.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.694 -7.544 -5.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.215 -7.905 -6.416 1.00 0.00 H new ATOM 151 N HIS A 12 3.921 -2.114 -1.580 1.00 0.00 N ATOM 152 CA HIS A 12 4.539 -0.790 -1.518 1.00 0.00 C ATOM 153 C HIS A 12 4.845 -0.380 -0.070 1.00 0.00 C ATOM 154 O HIS A 12 4.530 0.745 0.333 1.00 0.00 O ATOM 155 CB HIS A 12 3.590 0.252 -2.164 1.00 0.00 C ATOM 156 CG HIS A 12 3.303 -0.002 -3.614 1.00 0.00 C ATOM 157 ND1 HIS A 12 2.225 -0.570 -4.188 1.00 0.00 N flip ATOM 158 CD2 HIS A 12 4.191 0.250 -4.633 1.00 0.00 C flip ATOM 159 CE1 HIS A 12 2.434 -0.677 -5.563 1.00 0.00 C flip ATOM 160 NE2 HIS A 12 3.642 -0.168 -5.771 1.00 0.00 N flip ATOM 0 H HIS A 12 3.268 -2.316 -0.823 1.00 0.00 H new ATOM 0 HA HIS A 12 5.482 -0.828 -2.064 1.00 0.00 H new ATOM 0 HB2 HIS A 12 2.649 0.262 -1.614 1.00 0.00 H new ATOM 0 HB3 HIS A 12 4.030 1.244 -2.059 1.00 0.00 H new ATOM 0 HD1 HIS A 12 1.386 -0.875 -3.694 1.00 0.00 H new ATOM 0 HD2 HIS A 12 5.164 0.707 -4.528 1.00 0.00 H new ATOM 0 HE1 HIS A 12 1.758 -1.086 -6.300 1.00 0.00 H new ATOM 168 N PRO A 13 5.559 -1.226 0.714 1.00 0.00 N ATOM 169 CA PRO A 13 5.775 -0.969 2.134 1.00 0.00 C ATOM 170 C PRO A 13 6.799 0.133 2.382 1.00 0.00 C ATOM 171 O PRO A 13 6.870 0.690 3.478 1.00 0.00 O ATOM 172 CB PRO A 13 6.283 -2.311 2.688 1.00 0.00 C ATOM 173 CG PRO A 13 6.217 -3.276 1.542 1.00 0.00 C ATOM 174 CD PRO A 13 6.252 -2.457 0.297 1.00 0.00 C ATOM 0 HA PRO A 13 4.861 -0.620 2.616 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.302 -2.219 3.063 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.666 -2.649 3.520 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.055 -3.972 1.572 1.00 0.00 H new ATOM 0 HG3 PRO A 13 5.306 -3.872 1.589 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.272 -2.258 -0.031 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.742 -2.951 -0.530 1.00 0.00 H new ATOM 182 N ASP A 14 7.577 0.460 1.363 1.00 0.00 N ATOM 183 CA ASP A 14 8.584 1.502 1.502 1.00 0.00 C ATOM 184 C ASP A 14 7.930 2.863 1.666 1.00 0.00 C ATOM 185 O ASP A 14 8.343 3.675 2.511 1.00 0.00 O ATOM 186 CB ASP A 14 9.563 1.525 0.332 1.00 0.00 C ATOM 187 CG ASP A 14 10.621 2.595 0.521 1.00 0.00 C ATOM 188 OD1 ASP A 14 11.542 2.392 1.339 1.00 0.00 O ATOM 189 OD2 ASP A 14 10.537 3.659 -0.125 1.00 0.00 O ATOM 0 H ASP A 14 7.533 0.026 0.441 1.00 0.00 H new ATOM 0 HA ASP A 14 9.156 1.269 2.400 1.00 0.00 H new ATOM 0 HB2 ASP A 14 10.041 0.550 0.236 1.00 0.00 H new ATOM 0 HB3 ASP A 14 9.020 1.707 -0.596 1.00 0.00 H new ATOM 194 N LEU A 15 6.901 3.106 0.894 1.00 0.00 N ATOM 195 CA LEU A 15 6.190 4.346 0.976 1.00 0.00 C ATOM 196 C LEU A 15 5.001 4.226 1.908 1.00 0.00 C ATOM 197 O LEU A 15 4.874 4.990 2.864 1.00 0.00 O ATOM 198 CB LEU A 15 5.768 4.933 -0.405 1.00 0.00 C ATOM 199 CG LEU A 15 4.946 4.042 -1.366 1.00 0.00 C ATOM 200 CD1 LEU A 15 4.167 4.908 -2.347 1.00 0.00 C ATOM 201 CD2 LEU A 15 5.865 3.124 -2.158 1.00 0.00 C ATOM 0 H LEU A 15 6.539 2.453 0.199 1.00 0.00 H new ATOM 0 HA LEU A 15 6.896 5.065 1.391 1.00 0.00 H new ATOM 0 HB2 LEU A 15 5.191 5.839 -0.218 1.00 0.00 H new ATOM 0 HB3 LEU A 15 6.675 5.235 -0.928 1.00 0.00 H new ATOM 0 HG LEU A 15 4.258 3.445 -0.767 1.00 0.00 H new ATOM 0 HD11 LEU A 15 3.592 4.270 -3.018 1.00 0.00 H new ATOM 0 HD12 LEU A 15 3.489 5.561 -1.797 1.00 0.00 H new ATOM 0 HD13 LEU A 15 4.862 5.514 -2.929 1.00 0.00 H new ATOM 0 HD21 LEU A 15 5.270 2.504 -2.829 1.00 0.00 H new ATOM 0 HD22 LEU A 15 6.563 3.724 -2.742 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.421 2.485 -1.472 1.00 0.00 H new ATOM 213 N CYS A 16 4.199 3.214 1.696 1.00 0.00 N ATOM 214 CA CYS A 16 2.998 3.024 2.429 1.00 0.00 C ATOM 215 C CYS A 16 3.275 2.207 3.671 1.00 0.00 C ATOM 216 O CYS A 16 3.318 0.978 3.622 1.00 0.00 O ATOM 217 CB CYS A 16 2.015 2.292 1.550 1.00 0.00 C ATOM 218 SG CYS A 16 1.707 3.089 -0.048 1.00 0.00 S ATOM 0 H CYS A 16 4.375 2.494 0.996 1.00 0.00 H new ATOM 0 HA CYS A 16 2.590 3.989 2.730 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.385 1.282 1.374 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.069 2.196 2.084 1.00 0.00 H new HETATM 223 N NH2 A 17 3.498 2.880 4.769 1.00 0.00 N TER 226 NH2 A 17