USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 76 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 HIS : no HE2:sc= 0.21 K(o=0.21,f=-2.4) USER MOD Single : A 1 HIS N :NH3+ 168:sc= 0 (180deg=-0.151) USER MOD Single : A 5 THR OG1 : rot 80:sc= 0.852 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 9.750 -7.227 3.716 1.00 0.00 N ATOM 2 CA HIS A 1 8.472 -7.677 4.338 1.00 0.00 C ATOM 3 C HIS A 1 7.615 -8.485 3.369 1.00 0.00 C ATOM 4 O HIS A 1 7.633 -8.258 2.158 1.00 0.00 O ATOM 5 CB HIS A 1 7.687 -6.463 4.849 1.00 0.00 C ATOM 6 CG HIS A 1 7.702 -5.284 3.923 1.00 0.00 C ATOM 7 ND1 HIS A 1 7.421 -5.377 2.576 1.00 0.00 N ATOM 8 CD2 HIS A 1 7.954 -3.975 4.162 1.00 0.00 C ATOM 9 CE1 HIS A 1 7.500 -4.178 2.027 1.00 0.00 C ATOM 10 NE2 HIS A 1 7.821 -3.311 2.968 1.00 0.00 N ATOM 0 H1 HIS A 1 10.204 -6.520 4.329 1.00 0.00 H new ATOM 0 H2 HIS A 1 10.385 -8.042 3.598 1.00 0.00 H new ATOM 0 H3 HIS A 1 9.554 -6.804 2.786 1.00 0.00 H new ATOM 0 HA HIS A 1 8.723 -8.331 5.173 1.00 0.00 H new ATOM 0 HB2 HIS A 1 6.653 -6.761 5.023 1.00 0.00 H new ATOM 0 HB3 HIS A 1 8.097 -6.159 5.812 1.00 0.00 H new ATOM 0 HD1 HIS A 1 7.188 -6.238 2.081 1.00 0.00 H new ATOM 0 HD2 HIS A 1 8.212 -3.536 5.114 1.00 0.00 H new ATOM 0 HE1 HIS A 1 7.331 -3.947 0.986 1.00 0.00 H new ATOM 21 N ALA A 2 6.866 -9.430 3.928 1.00 0.00 N ATOM 22 CA ALA A 2 5.984 -10.299 3.146 1.00 0.00 C ATOM 23 C ALA A 2 4.832 -9.518 2.504 1.00 0.00 C ATOM 24 O ALA A 2 4.436 -9.812 1.377 1.00 0.00 O ATOM 25 CB ALA A 2 5.437 -11.419 4.022 1.00 0.00 C ATOM 0 H ALA A 2 6.851 -9.617 4.931 1.00 0.00 H new ATOM 0 HA ALA A 2 6.578 -10.729 2.340 1.00 0.00 H new ATOM 0 HB1 ALA A 2 4.783 -12.058 3.429 1.00 0.00 H new ATOM 0 HB2 ALA A 2 6.264 -12.011 4.415 1.00 0.00 H new ATOM 0 HB3 ALA A 2 4.872 -10.990 4.850 1.00 0.00 H new ATOM 31 N GLU A 3 4.293 -8.532 3.233 1.00 0.00 N ATOM 32 CA GLU A 3 3.176 -7.716 2.738 1.00 0.00 C ATOM 33 C GLU A 3 3.446 -7.189 1.329 1.00 0.00 C ATOM 34 O GLU A 3 2.603 -7.316 0.439 1.00 0.00 O ATOM 35 CB GLU A 3 2.909 -6.539 3.685 1.00 0.00 C ATOM 36 CG GLU A 3 2.544 -6.958 5.102 1.00 0.00 C ATOM 37 CD GLU A 3 2.361 -5.774 6.034 1.00 0.00 C ATOM 38 OE1 GLU A 3 3.341 -5.030 6.250 1.00 0.00 O ATOM 39 OE2 GLU A 3 1.236 -5.589 6.545 1.00 0.00 O ATOM 0 H GLU A 3 4.613 -8.280 4.168 1.00 0.00 H new ATOM 0 HA GLU A 3 2.296 -8.358 2.701 1.00 0.00 H new ATOM 0 HB2 GLU A 3 3.796 -5.906 3.721 1.00 0.00 H new ATOM 0 HB3 GLU A 3 2.101 -5.933 3.276 1.00 0.00 H new ATOM 0 HG2 GLU A 3 1.624 -7.542 5.078 1.00 0.00 H new ATOM 0 HG3 GLU A 3 3.324 -7.609 5.497 1.00 0.00 H new ATOM 46 N GLY A 4 4.626 -6.603 1.136 1.00 0.00 N ATOM 47 CA GLY A 4 4.999 -6.069 -0.165 1.00 0.00 C ATOM 48 C GLY A 4 5.363 -7.157 -1.161 1.00 0.00 C ATOM 49 O GLY A 4 4.985 -7.088 -2.333 1.00 0.00 O ATOM 0 H GLY A 4 5.334 -6.488 1.861 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.172 -5.480 -0.562 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.845 -5.392 -0.047 1.00 0.00 H new ATOM 53 N THR A 5 6.108 -8.161 -0.690 1.00 0.00 N ATOM 54 CA THR A 5 6.540 -9.274 -1.535 1.00 0.00 C ATOM 55 C THR A 5 5.351 -10.007 -2.157 1.00 0.00 C ATOM 56 O THR A 5 5.385 -10.355 -3.338 1.00 0.00 O ATOM 57 CB THR A 5 7.393 -10.283 -0.737 1.00 0.00 C ATOM 58 OG1 THR A 5 8.545 -9.628 -0.187 1.00 0.00 O ATOM 59 CG2 THR A 5 7.838 -11.443 -1.618 1.00 0.00 C ATOM 0 H THR A 5 6.425 -8.224 0.277 1.00 0.00 H new ATOM 0 HA THR A 5 7.144 -8.842 -2.333 1.00 0.00 H new ATOM 0 HB THR A 5 6.778 -10.679 0.071 1.00 0.00 H new ATOM 0 HG1 THR A 5 8.288 -9.139 0.622 1.00 0.00 H new ATOM 0 HG21 THR A 5 8.437 -12.138 -1.029 1.00 0.00 H new ATOM 0 HG22 THR A 5 6.962 -11.960 -2.009 1.00 0.00 H new ATOM 0 HG23 THR A 5 8.434 -11.062 -2.447 1.00 0.00 H new ATOM 67 N PHE A 6 4.308 -10.243 -1.358 1.00 0.00 N ATOM 68 CA PHE A 6 3.114 -10.940 -1.837 1.00 0.00 C ATOM 69 C PHE A 6 2.529 -10.232 -3.062 1.00 0.00 C ATOM 70 O PHE A 6 2.102 -10.882 -4.019 1.00 0.00 O ATOM 71 CB PHE A 6 2.061 -11.030 -0.726 1.00 0.00 C ATOM 72 CG PHE A 6 1.152 -12.222 -0.857 1.00 0.00 C ATOM 73 CD1 PHE A 6 1.679 -13.504 -0.899 1.00 0.00 C ATOM 74 CD2 PHE A 6 -0.222 -12.063 -0.937 1.00 0.00 C ATOM 75 CE1 PHE A 6 0.853 -14.605 -1.019 1.00 0.00 C ATOM 76 CE2 PHE A 6 -1.054 -13.162 -1.057 1.00 0.00 C ATOM 77 CZ PHE A 6 -0.515 -14.434 -1.098 1.00 0.00 C ATOM 0 H PHE A 6 4.267 -9.962 -0.378 1.00 0.00 H new ATOM 0 HA PHE A 6 3.404 -11.950 -2.126 1.00 0.00 H new ATOM 0 HB2 PHE A 6 2.565 -11.072 0.239 1.00 0.00 H new ATOM 0 HB3 PHE A 6 1.459 -10.121 -0.732 1.00 0.00 H new ATOM 0 HD1 PHE A 6 2.748 -13.643 -0.837 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -0.648 -11.071 -0.905 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.277 -15.598 -1.051 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -2.124 -13.026 -1.119 1.00 0.00 H new ATOM 0 HZ PHE A 6 -1.163 -15.293 -1.192 1.00 0.00 H new ATOM 87 N THR A 7 2.525 -8.893 -3.027 1.00 0.00 N ATOM 88 CA THR A 7 2.011 -8.086 -4.135 1.00 0.00 C ATOM 89 C THR A 7 2.812 -8.351 -5.409 1.00 0.00 C ATOM 90 O THR A 7 2.241 -8.594 -6.474 1.00 0.00 O ATOM 91 CB THR A 7 2.068 -6.578 -3.804 1.00 0.00 C ATOM 92 OG1 THR A 7 1.353 -6.313 -2.591 1.00 0.00 O ATOM 93 CG2 THR A 7 1.476 -5.745 -4.932 1.00 0.00 C ATOM 0 H THR A 7 2.874 -8.347 -2.239 1.00 0.00 H new ATOM 0 HA THR A 7 0.971 -8.373 -4.292 1.00 0.00 H new ATOM 0 HB THR A 7 3.115 -6.302 -3.681 1.00 0.00 H new ATOM 0 HG1 THR A 7 1.396 -5.355 -2.388 1.00 0.00 H new ATOM 0 HG21 THR A 7 1.530 -4.688 -4.671 1.00 0.00 H new ATOM 0 HG22 THR A 7 2.039 -5.921 -5.849 1.00 0.00 H new ATOM 0 HG23 THR A 7 0.435 -6.028 -5.086 1.00 0.00 H new ATOM 101 N SER A 8 4.138 -8.312 -5.282 1.00 0.00 N ATOM 102 CA SER A 8 5.033 -8.559 -6.412 1.00 0.00 C ATOM 103 C SER A 8 4.895 -10.000 -6.909 1.00 0.00 C ATOM 104 O SER A 8 4.918 -10.255 -8.114 1.00 0.00 O ATOM 105 CB SER A 8 6.485 -8.283 -6.010 1.00 0.00 C ATOM 106 OG SER A 8 7.352 -8.370 -7.128 1.00 0.00 O ATOM 0 H SER A 8 4.618 -8.111 -4.404 1.00 0.00 H new ATOM 0 HA SER A 8 4.753 -7.884 -7.221 1.00 0.00 H new ATOM 0 HB2 SER A 8 6.560 -7.291 -5.565 1.00 0.00 H new ATOM 0 HB3 SER A 8 6.796 -8.998 -5.248 1.00 0.00 H new ATOM 0 HG SER A 8 8.272 -8.188 -6.843 1.00 0.00 H new ATOM 112 N ASP A 9 4.755 -10.935 -5.965 1.00 0.00 N ATOM 113 CA ASP A 9 4.615 -12.357 -6.282 1.00 0.00 C ATOM 114 C ASP A 9 3.438 -12.613 -7.227 1.00 0.00 C ATOM 115 O ASP A 9 3.525 -13.465 -8.113 1.00 0.00 O ATOM 116 CB ASP A 9 4.431 -13.165 -4.993 1.00 0.00 C ATOM 117 CG ASP A 9 4.332 -14.659 -5.245 1.00 0.00 C ATOM 118 OD1 ASP A 9 5.302 -15.240 -5.778 1.00 0.00 O ATOM 119 OD2 ASP A 9 3.284 -15.248 -4.906 1.00 0.00 O ATOM 0 H ASP A 9 4.736 -10.729 -4.966 1.00 0.00 H new ATOM 0 HA ASP A 9 5.526 -12.675 -6.788 1.00 0.00 H new ATOM 0 HB2 ASP A 9 5.269 -12.969 -4.324 1.00 0.00 H new ATOM 0 HB3 ASP A 9 3.529 -12.827 -4.483 1.00 0.00 H new ATOM 124 N PHE A 10 2.340 -11.878 -7.026 1.00 0.00 N ATOM 125 CA PHE A 10 1.143 -12.031 -7.856 1.00 0.00 C ATOM 126 C PHE A 10 1.472 -11.953 -9.346 1.00 0.00 C ATOM 127 O PHE A 10 1.011 -12.781 -10.133 1.00 0.00 O ATOM 128 CB PHE A 10 0.104 -10.962 -7.500 1.00 0.00 C ATOM 129 CG PHE A 10 -1.131 -11.517 -6.847 1.00 0.00 C ATOM 130 CD1 PHE A 10 -1.035 -12.457 -5.832 1.00 0.00 C ATOM 131 CD2 PHE A 10 -2.390 -11.102 -7.253 1.00 0.00 C ATOM 132 CE1 PHE A 10 -2.169 -12.971 -5.235 1.00 0.00 C ATOM 133 CE2 PHE A 10 -3.528 -11.613 -6.658 1.00 0.00 C ATOM 134 CZ PHE A 10 -3.417 -12.549 -5.649 1.00 0.00 C ATOM 0 H PHE A 10 2.256 -11.171 -6.295 1.00 0.00 H new ATOM 0 HA PHE A 10 0.732 -13.020 -7.652 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.561 -10.231 -6.832 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.183 -10.430 -8.407 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -0.062 -12.791 -5.505 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -2.483 -10.371 -8.043 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -2.080 -13.702 -4.445 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -4.503 -11.281 -6.982 1.00 0.00 H new ATOM 0 HZ PHE A 10 -4.305 -12.951 -5.184 1.00 0.00 H new ATOM 144 N PHE A 11 2.267 -10.956 -9.727 1.00 0.00 N ATOM 145 CA PHE A 11 2.652 -10.773 -11.125 1.00 0.00 C ATOM 146 C PHE A 11 3.729 -11.778 -11.531 1.00 0.00 C ATOM 147 O PHE A 11 3.582 -12.493 -12.523 1.00 0.00 O ATOM 148 CB PHE A 11 3.148 -9.342 -11.365 1.00 0.00 C ATOM 149 CG PHE A 11 2.073 -8.285 -11.277 1.00 0.00 C ATOM 150 CD1 PHE A 11 0.948 -8.460 -10.476 1.00 0.00 C ATOM 151 CD2 PHE A 11 2.192 -7.110 -12.004 1.00 0.00 C ATOM 152 CE1 PHE A 11 -0.028 -7.485 -10.406 1.00 0.00 C ATOM 153 CE2 PHE A 11 1.217 -6.132 -11.937 1.00 0.00 C ATOM 154 CZ PHE A 11 0.106 -6.320 -11.137 1.00 0.00 C ATOM 0 H PHE A 11 2.657 -10.263 -9.088 1.00 0.00 H new ATOM 0 HA PHE A 11 1.770 -10.946 -11.741 1.00 0.00 H new ATOM 0 HB2 PHE A 11 3.926 -9.113 -10.636 1.00 0.00 H new ATOM 0 HB3 PHE A 11 3.610 -9.291 -12.351 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.837 -9.369 -9.903 1.00 0.00 H new ATOM 0 HD2 PHE A 11 3.058 -6.957 -12.631 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -0.896 -7.633 -9.780 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.324 -5.222 -12.509 1.00 0.00 H new ATOM 0 HZ PHE A 11 -0.657 -5.557 -11.083 1.00 0.00 H new HETATM 164 N NH2 A 12 4.811 -11.838 -10.760 1.00 0.00 N TER 167 NH2 A 12