USER MOD reduce.3.24.130724 H: found=0, std=0, add=114, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 114 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 1 HIS : no HD1:sc= 0.289 K(o=0.29,f=-3!) USER MOD Single : A 1 HIS N :NH3+ 150:sc= 1.19 (180deg=0.0409) USER MOD Single : A 4 LYS NZ :NH3+ -170:sc= -3.54 (180deg=-4.09!) USER MOD Single : A 5 GLN : amide:sc= -1.11 K(o=-1.1,f=-3.5!) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 130:sc=-0.00673 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -12.015 -1.034 -3.008 1.00 0.00 N ATOM 2 CA HIS A 1 -10.889 -0.106 -2.718 1.00 0.00 C ATOM 3 C HIS A 1 -9.905 -0.730 -1.731 1.00 0.00 C ATOM 4 O HIS A 1 -9.812 -0.304 -0.579 1.00 0.00 O ATOM 5 CB HIS A 1 -11.463 1.192 -2.147 1.00 0.00 C ATOM 6 CG HIS A 1 -12.425 1.877 -3.069 1.00 0.00 C ATOM 7 ND1 HIS A 1 -13.590 1.289 -3.513 1.00 0.00 N ATOM 8 CD2 HIS A 1 -12.388 3.108 -3.632 1.00 0.00 C ATOM 9 CE1 HIS A 1 -14.229 2.127 -4.309 1.00 0.00 C ATOM 10 NE2 HIS A 1 -13.521 3.237 -4.397 1.00 0.00 N ATOM 0 H1 HIS A 1 -12.870 -0.484 -3.226 1.00 0.00 H new ATOM 0 H2 HIS A 1 -11.771 -1.632 -3.823 1.00 0.00 H new ATOM 0 H3 HIS A 1 -12.192 -1.635 -2.178 1.00 0.00 H new ATOM 0 HA HIS A 1 -10.344 0.100 -3.639 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -11.967 0.974 -1.206 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -10.643 1.873 -1.919 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -11.613 3.849 -3.503 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -15.170 1.936 -4.803 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -13.775 4.059 -4.945 1.00 0.00 H new ATOM 21 N PRO A 2 -9.156 -1.755 -2.172 1.00 0.00 N ATOM 22 CA PRO A 2 -8.177 -2.448 -1.334 1.00 0.00 C ATOM 23 C PRO A 2 -7.125 -1.513 -0.771 1.00 0.00 C ATOM 24 O PRO A 2 -7.288 -0.292 -0.760 1.00 0.00 O ATOM 25 CB PRO A 2 -7.523 -3.450 -2.301 1.00 0.00 C ATOM 26 CG PRO A 2 -7.822 -2.905 -3.647 1.00 0.00 C ATOM 27 CD PRO A 2 -9.198 -2.334 -3.517 1.00 0.00 C ATOM 0 HA PRO A 2 -8.648 -2.908 -0.465 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -6.449 -3.524 -2.131 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -7.935 -4.451 -2.176 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -7.100 -2.141 -3.936 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -7.785 -3.684 -4.409 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -9.403 -1.582 -4.280 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -9.969 -3.099 -3.609 1.00 0.00 H new ATOM 35 N LEU A 3 -6.044 -2.109 -0.306 1.00 0.00 N ATOM 36 CA LEU A 3 -4.932 -1.363 0.266 1.00 0.00 C ATOM 37 C LEU A 3 -3.886 -1.004 -0.788 1.00 0.00 C ATOM 38 O LEU A 3 -2.708 -0.848 -0.472 1.00 0.00 O ATOM 39 CB LEU A 3 -4.290 -2.159 1.409 1.00 0.00 C ATOM 40 CG LEU A 3 -3.863 -3.591 1.066 1.00 0.00 C ATOM 41 CD1 LEU A 3 -2.790 -3.598 -0.012 1.00 0.00 C ATOM 42 CD2 LEU A 3 -3.369 -4.307 2.314 1.00 0.00 C ATOM 0 H LEU A 3 -5.909 -3.120 -0.312 1.00 0.00 H new ATOM 0 HA LEU A 3 -5.330 -0.429 0.662 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -3.414 -1.613 1.760 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -4.995 -2.199 2.240 1.00 0.00 H new ATOM 0 HG LEU A 3 -4.732 -4.122 0.678 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -2.506 -4.626 -0.236 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -3.177 -3.124 -0.914 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -1.917 -3.049 0.340 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -3.069 -5.323 2.056 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -2.515 -3.770 2.727 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -4.168 -4.342 3.054 1.00 0.00 H new ATOM 54 N LYS A 4 -4.314 -0.879 -2.040 1.00 0.00 N ATOM 55 CA LYS A 4 -3.413 -0.547 -3.123 1.00 0.00 C ATOM 56 C LYS A 4 -2.672 0.745 -2.848 1.00 0.00 C ATOM 57 O LYS A 4 -1.545 0.944 -3.303 1.00 0.00 O ATOM 58 CB LYS A 4 -4.205 -0.421 -4.402 1.00 0.00 C ATOM 59 CG LYS A 4 -5.145 0.776 -4.443 1.00 0.00 C ATOM 60 CD LYS A 4 -5.721 0.985 -5.836 1.00 0.00 C ATOM 61 CE LYS A 4 -6.506 -0.225 -6.317 1.00 0.00 C ATOM 62 NZ LYS A 4 -7.713 -0.478 -5.485 1.00 0.00 N ATOM 0 H LYS A 4 -5.285 -1.005 -2.324 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.673 -1.342 -3.216 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -3.511 -0.352 -5.240 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -4.788 -1.331 -4.545 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -5.957 0.627 -3.731 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -4.608 1.672 -4.132 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -6.371 1.860 -5.832 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -4.911 1.193 -6.535 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -6.807 -0.072 -7.354 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -5.863 -1.105 -6.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -8.122 -1.400 -5.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -7.447 -0.481 -4.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -8.415 0.270 -5.655 1.00 0.00 H new ATOM 76 N GLN A 5 -3.310 1.615 -2.095 1.00 0.00 N ATOM 77 CA GLN A 5 -2.707 2.887 -1.744 1.00 0.00 C ATOM 78 C GLN A 5 -1.832 2.732 -0.504 1.00 0.00 C ATOM 79 O GLN A 5 -1.242 3.699 -0.024 1.00 0.00 O ATOM 80 CB GLN A 5 -3.780 3.944 -1.498 1.00 0.00 C ATOM 81 CG GLN A 5 -3.211 5.307 -1.146 1.00 0.00 C ATOM 82 CD GLN A 5 -2.366 5.891 -2.262 1.00 0.00 C ATOM 83 OE1 GLN A 5 -1.360 5.308 -2.664 1.00 0.00 O ATOM 84 NE2 GLN A 5 -2.773 7.049 -2.767 1.00 0.00 N ATOM 0 H GLN A 5 -4.244 1.467 -1.714 1.00 0.00 H new ATOM 0 HA GLN A 5 -2.086 3.213 -2.578 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -4.400 4.036 -2.389 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -4.431 3.610 -0.690 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -4.029 5.991 -0.919 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -2.606 5.222 -0.243 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -3.614 7.497 -2.403 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -2.245 7.491 -3.520 1.00 0.00 H new ATOM 93 N TYR A 6 -1.747 1.510 0.015 1.00 0.00 N ATOM 94 CA TYR A 6 -0.936 1.260 1.210 1.00 0.00 C ATOM 95 C TYR A 6 0.502 0.891 0.857 1.00 0.00 C ATOM 96 O TYR A 6 1.367 0.836 1.730 1.00 0.00 O ATOM 97 CB TYR A 6 -1.562 0.173 2.081 1.00 0.00 C ATOM 98 CG TYR A 6 -2.873 0.589 2.711 1.00 0.00 C ATOM 99 CD1 TYR A 6 -3.946 0.990 1.927 1.00 0.00 C ATOM 100 CD2 TYR A 6 -3.033 0.587 4.090 1.00 0.00 C ATOM 101 CE1 TYR A 6 -5.143 1.376 2.499 1.00 0.00 C ATOM 102 CE2 TYR A 6 -4.226 0.970 4.671 1.00 0.00 C ATOM 103 CZ TYR A 6 -5.278 1.364 3.872 1.00 0.00 C ATOM 104 OH TYR A 6 -6.468 1.747 4.444 1.00 0.00 O ATOM 0 H TYR A 6 -2.219 0.689 -0.363 1.00 0.00 H new ATOM 0 HA TYR A 6 -0.911 2.191 1.776 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -1.725 -0.718 1.475 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -0.860 -0.101 2.868 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -3.843 1.000 0.852 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -2.210 0.281 4.719 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -5.968 1.685 1.875 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -4.334 0.961 5.746 1.00 0.00 H new ATOM 0 HH TYR A 6 -6.398 1.681 5.419 1.00 0.00 H new ATOM 114 N TRP A 7 0.757 0.643 -0.422 1.00 0.00 N ATOM 115 CA TRP A 7 2.074 0.289 -0.889 1.00 0.00 C ATOM 116 C TRP A 7 2.988 1.504 -0.915 1.00 0.00 C ATOM 117 O TRP A 7 3.589 1.835 -1.938 1.00 0.00 O ATOM 118 CB TRP A 7 1.950 -0.322 -2.272 1.00 0.00 C ATOM 119 CG TRP A 7 1.032 -1.502 -2.300 1.00 0.00 C ATOM 120 CD1 TRP A 7 -0.328 -1.526 -2.176 1.00 0.00 C ATOM 121 CD2 TRP A 7 1.442 -2.845 -2.409 1.00 0.00 C ATOM 122 NE1 TRP A 7 -0.781 -2.824 -2.253 1.00 0.00 N ATOM 123 CE2 TRP A 7 0.300 -3.655 -2.391 1.00 0.00 C ATOM 124 CE3 TRP A 7 2.681 -3.419 -2.538 1.00 0.00 C ATOM 125 CZ2 TRP A 7 0.375 -5.043 -2.499 1.00 0.00 C ATOM 126 CZ3 TRP A 7 2.775 -4.794 -2.641 1.00 0.00 C ATOM 127 CH2 TRP A 7 1.624 -5.596 -2.624 1.00 0.00 C ATOM 0 H TRP A 7 0.051 0.684 -1.157 1.00 0.00 H new ATOM 0 HA TRP A 7 2.519 -0.435 -0.207 1.00 0.00 H new ATOM 0 HB2 TRP A 7 1.585 0.434 -2.968 1.00 0.00 H new ATOM 0 HB3 TRP A 7 2.937 -0.626 -2.621 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -0.954 -0.657 -2.038 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -1.757 -3.118 -2.214 1.00 0.00 H new ATOM 0 HE3 TRP A 7 3.570 -2.806 -2.559 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -0.513 -5.657 -2.485 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 3.746 -5.257 -2.736 1.00 0.00 H new ATOM 0 HH2 TRP A 7 1.723 -6.668 -2.711 1.00 0.00 H new ATOM 138 N TRP A 8 3.078 2.159 0.228 1.00 0.00 N ATOM 139 CA TRP A 8 3.905 3.346 0.385 1.00 0.00 C ATOM 140 C TRP A 8 5.391 3.020 0.256 1.00 0.00 C ATOM 141 O TRP A 8 6.186 3.890 -0.095 1.00 0.00 O ATOM 142 CB TRP A 8 3.630 3.973 1.748 1.00 0.00 C ATOM 143 CG TRP A 8 4.423 5.218 2.004 1.00 0.00 C ATOM 144 CD1 TRP A 8 4.376 6.384 1.296 1.00 0.00 C ATOM 145 CD2 TRP A 8 5.396 5.413 3.036 1.00 0.00 C ATOM 146 NE1 TRP A 8 5.257 7.295 1.829 1.00 0.00 N ATOM 147 CE2 TRP A 8 5.895 6.721 2.898 1.00 0.00 C ATOM 148 CE3 TRP A 8 5.891 4.607 4.064 1.00 0.00 C ATOM 149 CZ2 TRP A 8 6.867 7.240 3.751 1.00 0.00 C ATOM 150 CZ3 TRP A 8 6.854 5.122 4.910 1.00 0.00 C ATOM 151 CH2 TRP A 8 7.333 6.427 4.749 1.00 0.00 C ATOM 0 H TRP A 8 2.580 1.885 1.075 1.00 0.00 H new ATOM 0 HA TRP A 8 3.650 4.047 -0.410 1.00 0.00 H new ATOM 0 HB2 TRP A 8 2.568 4.206 1.824 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.853 3.243 2.526 1.00 0.00 H new ATOM 0 HD1 TRP A 8 3.740 6.565 0.442 1.00 0.00 H new ATOM 0 HE1 TRP A 8 5.411 8.243 1.485 1.00 0.00 H new ATOM 0 HE3 TRP A 8 5.527 3.599 4.195 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 7.239 8.247 3.629 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.243 4.508 5.708 1.00 0.00 H new ATOM 0 HH2 TRP A 8 8.086 6.801 5.427 1.00 0.00 H new ATOM 162 N ARG A 9 5.749 1.760 0.535 1.00 0.00 N ATOM 163 CA ARG A 9 7.138 1.286 0.455 1.00 0.00 C ATOM 164 C ARG A 9 7.446 0.172 1.468 1.00 0.00 C ATOM 165 O ARG A 9 8.265 -0.703 1.185 1.00 0.00 O ATOM 166 CB ARG A 9 8.161 2.421 0.623 1.00 0.00 C ATOM 167 CG ARG A 9 8.019 3.210 1.915 1.00 0.00 C ATOM 168 CD ARG A 9 9.052 4.323 2.002 1.00 0.00 C ATOM 169 NE ARG A 9 8.927 5.274 0.900 1.00 0.00 N ATOM 170 CZ ARG A 9 9.712 6.338 0.747 1.00 0.00 C ATOM 171 NH1 ARG A 9 10.681 6.588 1.620 1.00 0.00 N ATOM 172 NH2 ARG A 9 9.531 7.153 -0.283 1.00 0.00 N ATOM 0 H ARG A 9 5.085 1.041 0.822 1.00 0.00 H new ATOM 0 HA ARG A 9 7.235 0.876 -0.550 1.00 0.00 H new ATOM 0 HB2 ARG A 9 9.165 1.998 0.578 1.00 0.00 H new ATOM 0 HB3 ARG A 9 8.066 3.107 -0.219 1.00 0.00 H new ATOM 0 HG2 ARG A 9 7.017 3.636 1.975 1.00 0.00 H new ATOM 0 HG3 ARG A 9 8.132 2.539 2.767 1.00 0.00 H new ATOM 0 HD2 ARG A 9 8.939 4.849 2.950 1.00 0.00 H new ATOM 0 HD3 ARG A 9 10.052 3.890 1.996 1.00 0.00 H new ATOM 0 HE ARG A 9 8.196 5.113 0.208 1.00 0.00 H new ATOM 0 HH11 ARG A 9 10.827 5.963 2.413 1.00 0.00 H new ATOM 0 HH12 ARG A 9 11.279 7.405 1.498 1.00 0.00 H new ATOM 0 HH21 ARG A 9 8.790 6.965 -0.958 1.00 0.00 H new ATOM 0 HH22 ARG A 9 10.133 7.968 -0.400 1.00 0.00 H new ATOM 186 N PRO A 10 6.817 0.177 2.660 1.00 0.00 N ATOM 187 CA PRO A 10 7.066 -0.844 3.678 1.00 0.00 C ATOM 188 C PRO A 10 6.228 -2.100 3.470 1.00 0.00 C ATOM 189 O PRO A 10 6.532 -3.156 4.023 1.00 0.00 O ATOM 190 CB PRO A 10 6.662 -0.135 4.964 1.00 0.00 C ATOM 191 CG PRO A 10 5.543 0.755 4.548 1.00 0.00 C ATOM 192 CD PRO A 10 5.827 1.164 3.123 1.00 0.00 C ATOM 0 HA PRO A 10 8.097 -1.199 3.665 1.00 0.00 H new ATOM 0 HB2 PRO A 10 6.345 -0.844 5.728 1.00 0.00 H new ATOM 0 HB3 PRO A 10 7.491 0.435 5.383 1.00 0.00 H new ATOM 0 HG2 PRO A 10 4.587 0.236 4.619 1.00 0.00 H new ATOM 0 HG3 PRO A 10 5.480 1.628 5.197 1.00 0.00 H new ATOM 0 HD2 PRO A 10 4.924 1.140 2.513 1.00 0.00 H new ATOM 0 HD3 PRO A 10 6.220 2.179 3.070 1.00 0.00 H new ATOM 200 N SER A 11 5.178 -1.984 2.661 1.00 0.00 N ATOM 201 CA SER A 11 4.309 -3.117 2.377 1.00 0.00 C ATOM 202 C SER A 11 5.105 -4.277 1.778 1.00 0.00 C ATOM 203 O SER A 11 4.641 -5.417 1.764 1.00 0.00 O ATOM 204 CB SER A 11 3.191 -2.705 1.417 1.00 0.00 C ATOM 205 OG SER A 11 3.721 -2.242 0.187 1.00 0.00 O ATOM 0 H SER A 11 4.911 -1.118 2.193 1.00 0.00 H new ATOM 0 HA SER A 11 3.868 -3.447 3.317 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.531 -3.554 1.236 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.585 -1.922 1.873 1.00 0.00 H new ATOM 0 HG SER A 11 3.276 -2.703 -0.555 1.00 0.00 H new ATOM 211 N ILE A 12 6.305 -3.976 1.284 1.00 0.00 N ATOM 212 CA ILE A 12 7.165 -4.991 0.683 1.00 0.00 C ATOM 213 C ILE A 12 7.397 -6.152 1.648 1.00 0.00 C ATOM 214 O ILE A 12 7.054 -7.298 1.288 1.00 0.00 O ATOM 215 CB ILE A 12 8.527 -4.398 0.266 1.00 0.00 C ATOM 216 CG1 ILE A 12 8.323 -3.245 -0.719 1.00 0.00 C ATOM 217 CG2 ILE A 12 9.416 -5.473 -0.349 1.00 0.00 C ATOM 218 CD1 ILE A 12 9.616 -2.596 -1.166 1.00 0.00 C ATOM 219 OXT ILE A 12 7.920 -5.905 2.755 1.00 0.00 O ATOM 0 H ILE A 12 6.703 -3.037 1.289 1.00 0.00 H new ATOM 0 HA ILE A 12 6.653 -5.358 -0.206 1.00 0.00 H new ATOM 0 HB ILE A 12 9.023 -4.013 1.157 1.00 0.00 H new ATOM 0 HG12 ILE A 12 7.790 -3.616 -1.595 1.00 0.00 H new ATOM 0 HG13 ILE A 12 7.688 -2.490 -0.256 1.00 0.00 H new ATOM 0 HG21 ILE A 12 10.372 -5.034 -0.636 1.00 0.00 H new ATOM 0 HG22 ILE A 12 9.585 -6.266 0.380 1.00 0.00 H new ATOM 0 HG23 ILE A 12 8.928 -5.888 -1.231 1.00 0.00 H new ATOM 0 HD11 ILE A 12 9.395 -1.787 -1.863 1.00 0.00 H new ATOM 0 HD12 ILE A 12 10.141 -2.195 -0.299 1.00 0.00 H new ATOM 0 HD13 ILE A 12 10.244 -3.338 -1.659 1.00 0.00 H new