USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 104 hydrogens (12 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 2 ABA HN2 : A 2 ABA N : A 1 GLY C :(H bumps) USER MOD NoAdj-H: A 2 ABA HG1 : A 2 ABA CG : A 8 ABA CG :(H bumps) USER MOD NoAdj-H: A 2 ABA H : A 2 ABA N : A 1 GLY C :(H bumps) USER MOD NoAdj-H: A 8 ABA HN2 : A 8 ABA N : A 7 ARG C :(H bumps) USER MOD NoAdj-H: A 8 ABA HG2 : A 8 ABA CG : A 2 ABA CG :(H bumps) USER MOD NoAdj-H: A 8 ABA HG1 : A 8 ABA CG : A 2 ABA CG :(H bumps) USER MOD NoAdj-H: A 8 ABA H : A 8 ABA N : A 7 ARG C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -178:sc= 0 (180deg=-0.00632) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -3.44! C(o=-3.4!,f=-6.9!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 HIS :FLIP no HD1:sc= -0.926 F(o=-2.3,f=-0.93) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.031 1.716 -4.071 1.00 1.00 N ATOM 2 CA GLY A 1 -7.068 1.372 -3.052 1.00 1.00 C ATOM 3 C GLY A 1 -6.435 0.656 -1.859 1.00 1.00 C ATOM 4 O GLY A 1 -7.039 0.575 -0.788 1.00 1.00 O ATOM 0 H1 GLY A 1 -6.475 2.232 -4.858 1.00 1.00 H new ATOM 0 H2 GLY A 1 -5.300 2.313 -3.634 1.00 1.00 H new ATOM 0 H3 GLY A 1 -5.595 0.843 -4.431 1.00 1.00 H new ATOM 0 HA2 GLY A 1 -7.569 2.279 -2.714 1.00 1.00 H new ATOM 0 HA3 GLY A 1 -7.830 0.736 -3.502 1.00 1.00 H new HETATM 10 N ABA A 2 -5.222 0.139 -2.052 1.00 1.00 N HETATM 11 CA ABA A 2 -4.506 -0.578 -0.988 1.00 1.00 C HETATM 12 C ABA A 2 -4.270 0.325 0.236 1.00 1.00 C HETATM 13 O ABA A 2 -3.150 0.756 0.500 1.00 1.00 O HETATM 14 CB ABA A 2 -3.157 -1.083 -1.537 1.00 1.00 C HETATM 15 CG ABA A 2 -3.036 -2.533 -1.389 1.00 1.00 C HETATM 0 HG3 ABA A 2 -3.840 -3.023 -1.938 1.00 1.00 H new HETATM 0 HG2 ABA A 2 -3.103 -2.798 -0.334 1.00 1.00 H new HETATM 0 HB3 ABA A 2 -2.340 -0.591 -1.010 1.00 1.00 H new HETATM 0 HB2 ABA A 2 -3.065 -0.813 -2.589 1.00 1.00 H new HETATM 0 HA ABA A 2 -5.117 -1.421 -0.666 1.00 1.00 H new ATOM 21 N CYS A 3 -5.337 0.603 0.979 1.00 1.00 N ATOM 22 CA CYS A 3 -5.239 1.451 2.173 1.00 1.00 C ATOM 23 C CYS A 3 -4.935 0.617 3.414 1.00 1.00 C ATOM 24 O CYS A 3 -4.078 0.974 4.225 1.00 1.00 O ATOM 25 CB CYS A 3 -6.562 2.190 2.390 1.00 1.00 C ATOM 26 SG CYS A 3 -6.259 3.969 2.556 1.00 1.00 S ATOM 0 H CYS A 3 -6.276 0.258 0.781 1.00 1.00 H new ATOM 0 HA CYS A 3 -4.428 2.162 2.016 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -7.234 2.004 1.552 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -7.057 1.812 3.285 1.00 1.00 H new ATOM 31 N SER A 4 -5.647 -0.494 3.557 1.00 1.00 N ATOM 32 CA SER A 4 -5.459 -1.380 4.708 1.00 1.00 C ATOM 33 C SER A 4 -4.862 -2.718 4.278 1.00 1.00 C ATOM 34 O SER A 4 -5.153 -3.758 4.872 1.00 1.00 O ATOM 35 CB SER A 4 -6.801 -1.622 5.400 1.00 1.00 C ATOM 36 OG SER A 4 -7.169 -0.457 6.131 1.00 1.00 O ATOM 0 H SER A 4 -6.358 -0.805 2.895 1.00 1.00 H new ATOM 0 HA SER A 4 -4.768 -0.897 5.399 1.00 1.00 H new ATOM 0 HB2 SER A 4 -7.567 -1.859 4.661 1.00 1.00 H new ATOM 0 HB3 SER A 4 -6.729 -2.478 6.070 1.00 1.00 H new ATOM 0 HG SER A 4 -8.030 -0.608 6.575 1.00 1.00 H new ATOM 42 N ASP A 5 -4.028 -2.690 3.249 1.00 1.00 N ATOM 43 CA ASP A 5 -3.399 -3.911 2.756 1.00 1.00 C ATOM 44 C ASP A 5 -1.874 -3.830 2.886 1.00 1.00 C ATOM 45 O ASP A 5 -1.176 -3.413 1.955 1.00 1.00 O ATOM 46 CB ASP A 5 -3.790 -4.136 1.294 1.00 1.00 C ATOM 47 CG ASP A 5 -4.496 -5.470 1.141 1.00 1.00 C ATOM 48 OD1 ASP A 5 -3.885 -6.477 1.437 1.00 1.00 O ATOM 49 OD2 ASP A 5 -5.638 -5.469 0.726 1.00 1.00 O ATOM 0 H ASP A 5 -3.771 -1.844 2.741 1.00 1.00 H new ATOM 0 HA ASP A 5 -3.748 -4.750 3.358 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -4.442 -3.330 0.956 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -2.901 -4.112 0.664 1.00 1.00 H new ATOM 54 N PRO A 6 -1.349 -4.230 4.015 1.00 1.00 N ATOM 55 CA PRO A 6 0.122 -4.210 4.261 1.00 1.00 C ATOM 56 C PRO A 6 0.843 -5.214 3.367 1.00 1.00 C ATOM 57 O PRO A 6 2.073 -5.284 3.349 1.00 1.00 O ATOM 58 CB PRO A 6 0.257 -4.574 5.744 1.00 1.00 C ATOM 59 CG PRO A 6 -1.007 -5.284 6.102 1.00 1.00 C ATOM 60 CD PRO A 6 -2.095 -4.749 5.171 1.00 1.00 C ATOM 0 HA PRO A 6 0.574 -3.245 4.031 1.00 1.00 H new ATOM 0 HB2 PRO A 6 1.125 -5.211 5.913 1.00 1.00 H new ATOM 0 HB3 PRO A 6 0.392 -3.682 6.356 1.00 1.00 H new ATOM 0 HG2 PRO A 6 -0.892 -6.361 5.983 1.00 1.00 H new ATOM 0 HG3 PRO A 6 -1.269 -5.105 7.145 1.00 1.00 H new ATOM 0 HD2 PRO A 6 -2.791 -5.535 4.877 1.00 1.00 H new ATOM 0 HD3 PRO A 6 -2.682 -3.966 5.651 1.00 1.00 H new ATOM 68 N ARG A 7 0.056 -5.989 2.624 1.00 1.00 N ATOM 69 CA ARG A 7 0.611 -6.991 1.718 1.00 1.00 C ATOM 70 C ARG A 7 0.628 -6.474 0.277 1.00 1.00 C ATOM 71 O ARG A 7 1.436 -6.919 -0.539 1.00 1.00 O ATOM 72 CB ARG A 7 -0.213 -8.281 1.802 1.00 1.00 C ATOM 73 CG ARG A 7 -0.090 -8.881 3.207 1.00 1.00 C ATOM 74 CD ARG A 7 -0.651 -10.304 3.207 1.00 1.00 C ATOM 75 NE ARG A 7 0.373 -11.239 2.736 1.00 1.00 N ATOM 76 CZ ARG A 7 0.246 -12.544 2.890 1.00 1.00 C ATOM 77 NH1 ARG A 7 -0.801 -13.035 3.456 1.00 1.00 N ATOM 78 NH2 ARG A 7 1.173 -13.329 2.474 1.00 1.00 N ATOM 0 H ARG A 7 -0.963 -5.943 2.631 1.00 1.00 H new ATOM 0 HA ARG A 7 1.638 -7.198 2.019 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -1.258 -8.072 1.576 1.00 1.00 H new ATOM 0 HB3 ARG A 7 0.137 -8.997 1.058 1.00 1.00 H new ATOM 0 HG2 ARG A 7 0.954 -8.891 3.519 1.00 1.00 H new ATOM 0 HG3 ARG A 7 -0.632 -8.265 3.925 1.00 1.00 H new ATOM 0 HD2 ARG A 7 -0.973 -10.578 4.212 1.00 1.00 H new ATOM 0 HD3 ARG A 7 -1.530 -10.359 2.565 1.00 1.00 H new ATOM 0 HE ARG A 7 1.207 -10.872 2.277 1.00 1.00 H new ATOM 0 HH11 ARG A 7 -1.539 -12.415 3.789 1.00 1.00 H new ATOM 0 HH12 ARG A 7 -0.892 -14.044 3.572 1.00 1.00 H new ATOM 0 HH21 ARG A 7 2.005 -12.944 2.026 1.00 1.00 H new ATOM 0 HH22 ARG A 7 1.078 -14.338 2.592 1.00 1.00 H new HETATM 92 N ABA A 8 -0.266 -5.531 -0.031 1.00 1.00 N HETATM 93 CA ABA A 8 -0.336 -4.963 -1.381 1.00 1.00 C HETATM 94 C ABA A 8 0.566 -3.732 -1.501 1.00 1.00 C HETATM 95 O ABA A 8 1.160 -3.486 -2.554 1.00 1.00 O HETATM 96 CB ABA A 8 -1.793 -4.595 -1.728 1.00 1.00 C HETATM 97 CG ABA A 8 -1.942 -3.146 -1.858 1.00 1.00 C HETATM 0 HG3 ABA A 8 -1.288 -2.783 -2.651 1.00 1.00 H new HETATM 0 HB3 ABA A 8 -2.462 -4.966 -0.952 1.00 1.00 H new HETATM 0 HB2 ABA A 8 -2.084 -5.081 -2.659 1.00 1.00 H new HETATM 0 HA ABA A 8 0.017 -5.714 -2.088 1.00 1.00 H new ATOM 103 N ASN A 9 0.653 -2.956 -0.425 1.00 1.00 N ATOM 104 CA ASN A 9 1.478 -1.749 -0.433 1.00 1.00 C ATOM 105 C ASN A 9 2.880 -2.064 -0.955 1.00 1.00 C ATOM 106 O ASN A 9 3.436 -3.123 -0.668 1.00 1.00 O ATOM 107 CB ASN A 9 1.544 -1.142 0.979 1.00 1.00 C ATOM 108 CG ASN A 9 2.561 -1.869 1.851 1.00 1.00 C ATOM 109 OD1 ASN A 9 2.189 -2.532 2.813 1.00 1.00 O ATOM 110 ND2 ASN A 9 3.830 -1.768 1.592 1.00 1.00 N ATOM 0 H ASN A 9 0.169 -3.137 0.455 1.00 1.00 H new ATOM 0 HA ASN A 9 1.024 -1.017 -1.101 1.00 1.00 H new ATOM 0 HB2 ASN A 9 1.809 -0.087 0.911 1.00 1.00 H new ATOM 0 HB3 ASN A 9 0.560 -1.194 1.445 1.00 1.00 H new ATOM 0 HD21 ASN A 9 4.511 -2.239 2.188 1.00 1.00 H new ATOM 0 HD22 ASN A 9 4.145 -1.218 0.793 1.00 1.00 H new ATOM 117 N TYR A 10 3.443 -1.147 -1.734 1.00 1.00 N ATOM 118 CA TYR A 10 4.770 -1.353 -2.291 1.00 1.00 C ATOM 119 C TYR A 10 5.843 -0.997 -1.266 1.00 1.00 C ATOM 120 O TYR A 10 5.541 -0.732 -0.103 1.00 1.00 O ATOM 121 CB TYR A 10 4.952 -0.508 -3.560 1.00 1.00 C ATOM 122 CG TYR A 10 3.671 0.215 -3.908 1.00 1.00 C ATOM 123 CD1 TYR A 10 2.518 -0.508 -4.242 1.00 1.00 C ATOM 124 CD2 TYR A 10 3.641 1.609 -3.895 1.00 1.00 C ATOM 125 CE1 TYR A 10 1.336 0.173 -4.565 1.00 1.00 C ATOM 126 CE2 TYR A 10 2.460 2.288 -4.221 1.00 1.00 C ATOM 127 CZ TYR A 10 1.310 1.570 -4.555 1.00 1.00 C ATOM 128 OH TYR A 10 0.152 2.240 -4.875 1.00 1.00 O ATOM 0 H TYR A 10 3.004 -0.263 -1.991 1.00 1.00 H new ATOM 0 HA TYR A 10 4.874 -2.406 -2.551 1.00 1.00 H new ATOM 0 HB2 TYR A 10 5.754 0.215 -3.410 1.00 1.00 H new ATOM 0 HB3 TYR A 10 5.251 -1.148 -4.390 1.00 1.00 H new ATOM 0 HD1 TYR A 10 2.540 -1.588 -4.251 1.00 1.00 H new ATOM 0 HD2 TYR A 10 4.529 2.166 -3.633 1.00 1.00 H new ATOM 0 HE1 TYR A 10 0.446 -0.382 -4.821 1.00 1.00 H new ATOM 0 HE2 TYR A 10 2.439 3.368 -4.214 1.00 1.00 H new ATOM 0 HH TYR A 10 0.307 3.206 -4.818 1.00 1.00 H new ATOM 138 N ASP A 11 7.092 -0.992 -1.710 1.00 1.00 N ATOM 139 CA ASP A 11 8.211 -0.675 -0.827 1.00 1.00 C ATOM 140 C ASP A 11 8.226 0.809 -0.455 1.00 1.00 C ATOM 141 O ASP A 11 8.991 1.238 0.407 1.00 1.00 O ATOM 142 CB ASP A 11 9.523 -1.058 -1.520 1.00 1.00 C ATOM 143 CG ASP A 11 10.219 -2.161 -0.745 1.00 1.00 C ATOM 144 OD1 ASP A 11 10.430 -1.985 0.439 1.00 1.00 O ATOM 145 OD2 ASP A 11 10.533 -3.168 -1.345 1.00 1.00 O ATOM 0 H ASP A 11 7.358 -1.203 -2.672 1.00 1.00 H new ATOM 0 HA ASP A 11 8.098 -1.245 0.095 1.00 1.00 H new ATOM 0 HB2 ASP A 11 9.322 -1.390 -2.539 1.00 1.00 H new ATOM 0 HB3 ASP A 11 10.174 -0.186 -1.591 1.00 1.00 H new ATOM 150 N HIS A 12 7.367 1.578 -1.102 1.00 1.00 N ATOM 151 CA HIS A 12 7.278 3.013 -0.830 1.00 1.00 C ATOM 152 C HIS A 12 5.959 3.575 -1.366 1.00 1.00 C ATOM 153 O HIS A 12 5.927 4.293 -2.367 1.00 1.00 O ATOM 154 CB HIS A 12 8.478 3.746 -1.451 1.00 1.00 C ATOM 155 CG HIS A 12 8.539 3.519 -2.936 1.00 1.00 C ATOM 156 ND1 HIS A 12 7.757 2.790 -3.789 1.00 1.00 N flip ATOM 157 CD2 HIS A 12 9.510 4.109 -3.724 1.00 1.00 C flip ATOM 158 CE1 HIS A 12 8.232 2.927 -5.095 1.00 1.00 C flip ATOM 159 NE2 HIS A 12 9.291 3.732 -4.994 1.00 1.00 N flip ATOM 0 H HIS A 12 6.722 1.241 -1.817 1.00 1.00 H new ATOM 0 HA HIS A 12 7.301 3.170 0.248 1.00 1.00 H new ATOM 0 HB2 HIS A 12 8.402 4.814 -1.246 1.00 1.00 H new ATOM 0 HB3 HIS A 12 9.401 3.397 -0.988 1.00 1.00 H new ATOM 0 HD2 HIS A 12 10.303 4.757 -3.380 1.00 1.00 H new ATOM 0 HE1 HIS A 12 7.830 2.479 -5.992 1.00 1.00 H new ATOM 0 HE2 HIS A 12 9.864 4.025 -5.785 1.00 1.00 H new ATOM 167 N PRO A 13 4.871 3.243 -0.724 1.00 1.00 N ATOM 168 CA PRO A 13 3.514 3.700 -1.140 1.00 1.00 C ATOM 169 C PRO A 13 3.277 5.185 -0.853 1.00 1.00 C ATOM 170 O PRO A 13 4.121 5.863 -0.261 1.00 1.00 O ATOM 171 CB PRO A 13 2.551 2.818 -0.324 1.00 1.00 C ATOM 172 CG PRO A 13 3.401 1.817 0.402 1.00 1.00 C ATOM 173 CD PRO A 13 4.808 2.399 0.473 1.00 1.00 C ATOM 0 HA PRO A 13 3.374 3.602 -2.216 1.00 1.00 H new ATOM 0 HB2 PRO A 13 1.975 3.420 0.379 1.00 1.00 H new ATOM 0 HB3 PRO A 13 1.835 2.318 -0.977 1.00 1.00 H new ATOM 0 HG2 PRO A 13 3.009 1.631 1.402 1.00 1.00 H new ATOM 0 HG3 PRO A 13 3.405 0.861 -0.122 1.00 1.00 H new ATOM 0 HD2 PRO A 13 4.961 2.977 1.384 1.00 1.00 H new ATOM 0 HD3 PRO A 13 5.569 1.619 0.459 1.00 1.00 H new ATOM 181 N GLU A 14 2.121 5.681 -1.284 1.00 1.00 N ATOM 182 CA GLU A 14 1.768 7.085 -1.079 1.00 1.00 C ATOM 183 C GLU A 14 0.690 7.228 -0.001 1.00 1.00 C ATOM 184 O GLU A 14 -0.503 7.280 -0.304 1.00 1.00 O ATOM 185 CB GLU A 14 1.269 7.688 -2.398 1.00 1.00 C ATOM 186 CG GLU A 14 1.057 9.197 -2.221 1.00 1.00 C ATOM 187 CD GLU A 14 0.670 9.834 -3.543 1.00 1.00 C ATOM 188 OE1 GLU A 14 1.561 10.150 -4.308 1.00 1.00 O ATOM 189 OE2 GLU A 14 -0.511 10.011 -3.769 1.00 1.00 O ATOM 0 H GLU A 14 1.414 5.135 -1.776 1.00 1.00 H new ATOM 0 HA GLU A 14 2.657 7.620 -0.745 1.00 1.00 H new ATOM 0 HB2 GLU A 14 1.992 7.502 -3.192 1.00 1.00 H new ATOM 0 HB3 GLU A 14 0.336 7.211 -2.698 1.00 1.00 H new ATOM 0 HG2 GLU A 14 0.277 9.377 -1.481 1.00 1.00 H new ATOM 0 HG3 GLU A 14 1.969 9.657 -1.841 1.00 1.00 H new ATOM 196 N ILE A 15 1.124 7.298 1.255 1.00 1.00 N ATOM 197 CA ILE A 15 0.207 7.448 2.393 1.00 1.00 C ATOM 198 C ILE A 15 -1.161 6.810 2.116 1.00 1.00 C ATOM 199 O ILE A 15 -2.155 7.507 1.905 1.00 1.00 O ATOM 200 CB ILE A 15 0.024 8.934 2.704 1.00 1.00 C ATOM 201 CG1 ILE A 15 1.388 9.623 2.782 1.00 1.00 C ATOM 202 CG2 ILE A 15 -0.700 9.099 4.041 1.00 1.00 C ATOM 203 CD1 ILE A 15 2.230 8.994 3.897 1.00 1.00 C ATOM 0 H ILE A 15 2.109 7.253 1.516 1.00 1.00 H new ATOM 0 HA ILE A 15 0.646 6.932 3.247 1.00 1.00 H new ATOM 0 HB ILE A 15 -0.568 9.389 1.910 1.00 1.00 H new ATOM 0 HG12 ILE A 15 1.906 9.531 1.828 1.00 1.00 H new ATOM 0 HG13 ILE A 15 1.256 10.688 2.971 1.00 1.00 H new ATOM 0 HG21 ILE A 15 -0.827 10.160 4.257 1.00 1.00 H new ATOM 0 HG22 ILE A 15 -1.677 8.620 3.987 1.00 1.00 H new ATOM 0 HG23 ILE A 15 -0.112 8.635 4.833 1.00 1.00 H new ATOM 0 HD11 ILE A 15 3.199 9.491 3.945 1.00 1.00 H new ATOM 0 HD12 ILE A 15 1.715 9.109 4.851 1.00 1.00 H new ATOM 0 HD13 ILE A 15 2.375 7.934 3.689 1.00 1.00 H new ATOM 215 N CYS A 16 -1.205 5.483 2.121 1.00 1.00 N ATOM 216 CA CYS A 16 -2.460 4.759 1.872 1.00 1.00 C ATOM 217 C CYS A 16 -2.824 4.757 0.388 1.00 1.00 C ATOM 218 O CYS A 16 -3.626 3.938 -0.054 1.00 1.00 O ATOM 219 CB CYS A 16 -3.604 5.388 2.672 1.00 1.00 C ATOM 220 SG CYS A 16 -4.509 4.096 3.559 1.00 1.00 S ATOM 0 H CYS A 16 -0.397 4.884 2.293 1.00 1.00 H new ATOM 0 HA CYS A 16 -2.309 3.728 2.191 1.00 1.00 H new ATOM 0 HB2 CYS A 16 -3.209 6.119 3.378 1.00 1.00 H new ATOM 0 HB3 CYS A 16 -4.277 5.923 2.003 1.00 1.00 H new HETATM 225 N NH2 A 17 -2.296 5.630 -0.415 1.00 1.00 N TER 228 NH2 A 17