USER MOD reduce.3.24.130724 H: found=0, std=0, add=114, rem=0, adj=3 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= -0.046 X(o=-0.046,f=-0.046) USER MOD Single : A 1 HIS N :NH3+ -170:sc= 0 (180deg=-0.105) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot -20:sc= 0.842 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -3.835 7.306 0.603 1.00 0.00 N ATOM 2 CA HIS A 1 -3.452 6.218 1.542 1.00 0.00 C ATOM 3 C HIS A 1 -4.127 4.902 1.168 1.00 0.00 C ATOM 4 O HIS A 1 -5.219 4.597 1.649 1.00 0.00 O ATOM 5 CB HIS A 1 -3.854 6.635 2.959 1.00 0.00 C ATOM 6 CG HIS A 1 -3.194 7.896 3.422 1.00 0.00 C ATOM 7 ND1 HIS A 1 -1.825 8.037 3.522 1.00 0.00 N ATOM 8 CD2 HIS A 1 -3.722 9.080 3.815 1.00 0.00 C ATOM 9 CE1 HIS A 1 -1.542 9.252 3.956 1.00 0.00 C ATOM 10 NE2 HIS A 1 -2.674 9.905 4.140 1.00 0.00 N ATOM 0 H1 HIS A 1 -3.237 8.139 0.775 1.00 0.00 H new ATOM 0 H2 HIS A 1 -3.703 6.982 -0.376 1.00 0.00 H new ATOM 0 H3 HIS A 1 -4.833 7.559 0.753 1.00 0.00 H new ATOM 0 HA HIS A 1 -2.375 6.060 1.487 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -4.935 6.766 2.997 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -3.605 5.830 3.650 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -4.772 9.329 3.864 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -0.551 9.645 4.131 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -2.757 10.867 4.470 1.00 0.00 H new ATOM 21 N PRO A 2 -3.483 4.100 0.302 1.00 0.00 N ATOM 22 CA PRO A 2 -4.028 2.811 -0.135 1.00 0.00 C ATOM 23 C PRO A 2 -4.428 1.925 1.040 1.00 0.00 C ATOM 24 O PRO A 2 -3.622 1.659 1.932 1.00 0.00 O ATOM 25 CB PRO A 2 -2.870 2.180 -0.913 1.00 0.00 C ATOM 26 CG PRO A 2 -2.057 3.334 -1.385 1.00 0.00 C ATOM 27 CD PRO A 2 -2.177 4.388 -0.318 1.00 0.00 C ATOM 0 HA PRO A 2 -4.937 2.931 -0.724 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -2.283 1.515 -0.279 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -3.234 1.584 -1.750 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -1.017 3.044 -1.532 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -2.423 3.704 -2.342 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -1.365 4.321 0.406 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -2.145 5.392 -0.740 1.00 0.00 H new ATOM 35 N LEU A 3 -5.677 1.469 1.034 1.00 0.00 N ATOM 36 CA LEU A 3 -6.184 0.613 2.101 1.00 0.00 C ATOM 37 C LEU A 3 -6.759 -0.694 1.553 1.00 0.00 C ATOM 38 O LEU A 3 -7.260 -1.524 2.312 1.00 0.00 O ATOM 39 CB LEU A 3 -7.235 1.364 2.924 1.00 0.00 C ATOM 40 CG LEU A 3 -8.459 1.857 2.146 1.00 0.00 C ATOM 41 CD1 LEU A 3 -9.216 0.698 1.514 1.00 0.00 C ATOM 42 CD2 LEU A 3 -9.376 2.663 3.054 1.00 0.00 C ATOM 0 H LEU A 3 -6.356 1.678 0.302 1.00 0.00 H new ATOM 0 HA LEU A 3 -5.347 0.352 2.748 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -7.577 0.710 3.727 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -6.756 2.223 3.394 1.00 0.00 H new ATOM 0 HG LEU A 3 -8.108 2.503 1.342 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -10.079 1.081 0.969 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -8.559 0.166 0.826 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -9.553 0.015 2.294 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -10.241 3.006 2.486 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -9.710 2.037 3.881 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -8.835 3.524 3.446 1.00 0.00 H new ATOM 54 N LYS A 4 -6.688 -0.873 0.236 1.00 0.00 N ATOM 55 CA LYS A 4 -7.206 -2.081 -0.399 1.00 0.00 C ATOM 56 C LYS A 4 -6.077 -2.927 -0.985 1.00 0.00 C ATOM 57 O LYS A 4 -6.255 -4.114 -1.255 1.00 0.00 O ATOM 58 CB LYS A 4 -8.209 -1.715 -1.494 1.00 0.00 C ATOM 59 CG LYS A 4 -8.801 -2.920 -2.208 1.00 0.00 C ATOM 60 CD LYS A 4 -9.789 -2.500 -3.284 1.00 0.00 C ATOM 61 CE LYS A 4 -10.381 -3.704 -3.998 1.00 0.00 C ATOM 62 NZ LYS A 4 -11.350 -3.301 -5.054 1.00 0.00 N ATOM 0 H LYS A 4 -6.278 -0.199 -0.410 1.00 0.00 H new ATOM 0 HA LYS A 4 -7.710 -2.672 0.366 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -9.017 -1.131 -1.054 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -7.717 -1.075 -2.227 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -8.000 -3.508 -2.657 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -9.301 -3.563 -1.484 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -10.590 -1.912 -2.835 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -9.289 -1.856 -4.008 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -9.579 -4.291 -4.446 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -10.880 -4.347 -3.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -11.731 -4.150 -5.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -12.129 -2.762 -4.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -10.868 -2.708 -5.760 1.00 0.00 H new ATOM 76 N GLN A 5 -4.918 -2.308 -1.180 1.00 0.00 N ATOM 77 CA GLN A 5 -3.763 -3.007 -1.736 1.00 0.00 C ATOM 78 C GLN A 5 -2.803 -3.446 -0.633 1.00 0.00 C ATOM 79 O GLN A 5 -1.985 -4.344 -0.832 1.00 0.00 O ATOM 80 CB GLN A 5 -3.034 -2.109 -2.738 1.00 0.00 C ATOM 81 CG GLN A 5 -1.813 -2.762 -3.366 1.00 0.00 C ATOM 82 CD GLN A 5 -1.109 -1.852 -4.354 1.00 0.00 C ATOM 83 OE1 GLN A 5 -1.697 -1.422 -5.347 1.00 0.00 O ATOM 84 NE2 GLN A 5 0.157 -1.552 -4.084 1.00 0.00 N ATOM 0 H GLN A 5 -4.752 -1.325 -0.962 1.00 0.00 H new ATOM 0 HA GLN A 5 -4.123 -3.898 -2.250 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -3.728 -1.822 -3.528 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -2.727 -1.192 -2.235 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -1.114 -3.049 -2.580 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -2.116 -3.678 -3.873 1.00 0.00 H new ATOM 0 HE21 GLN A 5 0.604 -1.931 -3.249 1.00 0.00 H new ATOM 0 HE22 GLN A 5 0.682 -0.942 -4.711 1.00 0.00 H new ATOM 93 N TYR A 6 -2.907 -2.807 0.528 1.00 0.00 N ATOM 94 CA TYR A 6 -2.049 -3.133 1.662 1.00 0.00 C ATOM 95 C TYR A 6 -0.579 -2.863 1.339 1.00 0.00 C ATOM 96 O TYR A 6 0.311 -3.372 2.017 1.00 0.00 O ATOM 97 CB TYR A 6 -2.231 -4.599 2.066 1.00 0.00 C ATOM 98 CG TYR A 6 -3.643 -4.967 2.484 1.00 0.00 C ATOM 99 CD1 TYR A 6 -4.667 -4.023 2.496 1.00 0.00 C ATOM 100 CD2 TYR A 6 -3.949 -6.266 2.870 1.00 0.00 C ATOM 101 CE1 TYR A 6 -5.950 -4.367 2.880 1.00 0.00 C ATOM 102 CE2 TYR A 6 -5.229 -6.616 3.255 1.00 0.00 C ATOM 103 CZ TYR A 6 -6.225 -5.664 3.257 1.00 0.00 C ATOM 104 OH TYR A 6 -7.502 -6.009 3.640 1.00 0.00 O ATOM 0 H TYR A 6 -3.578 -2.060 0.708 1.00 0.00 H new ATOM 0 HA TYR A 6 -2.341 -2.493 2.494 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -1.937 -5.232 1.229 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -1.552 -4.823 2.889 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -4.456 -3.006 2.201 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -3.172 -7.016 2.869 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -6.733 -3.623 2.885 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -5.448 -7.631 3.553 1.00 0.00 H new ATOM 0 HH TYR A 6 -7.528 -6.960 3.874 1.00 0.00 H new ATOM 114 N TRP A 7 -0.338 -2.060 0.299 1.00 0.00 N ATOM 115 CA TRP A 7 1.019 -1.711 -0.128 1.00 0.00 C ATOM 116 C TRP A 7 1.948 -2.927 -0.097 1.00 0.00 C ATOM 117 O TRP A 7 1.494 -4.065 0.020 1.00 0.00 O ATOM 118 CB TRP A 7 1.582 -0.587 0.750 1.00 0.00 C ATOM 119 CG TRP A 7 1.679 -0.941 2.203 1.00 0.00 C ATOM 120 CD1 TRP A 7 2.411 -1.955 2.754 1.00 0.00 C ATOM 121 CD2 TRP A 7 1.022 -0.283 3.292 1.00 0.00 C ATOM 122 NE1 TRP A 7 2.249 -1.966 4.118 1.00 0.00 N ATOM 123 CE2 TRP A 7 1.401 -0.949 4.473 1.00 0.00 C ATOM 124 CE3 TRP A 7 0.150 0.807 3.382 1.00 0.00 C ATOM 125 CZ2 TRP A 7 0.937 -0.562 5.728 1.00 0.00 C ATOM 126 CZ3 TRP A 7 -0.310 1.189 4.628 1.00 0.00 C ATOM 127 CH2 TRP A 7 0.086 0.507 5.786 1.00 0.00 C ATOM 0 H TRP A 7 -1.073 -1.636 -0.267 1.00 0.00 H new ATOM 0 HA TRP A 7 0.963 -1.362 -1.159 1.00 0.00 H new ATOM 0 HB2 TRP A 7 2.573 -0.316 0.385 1.00 0.00 H new ATOM 0 HB3 TRP A 7 0.951 0.295 0.643 1.00 0.00 H new ATOM 0 HD1 TRP A 7 3.027 -2.647 2.198 1.00 0.00 H new ATOM 0 HE1 TRP A 7 2.688 -2.624 4.762 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -0.158 1.340 2.495 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 1.238 -1.087 6.623 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -0.986 2.027 4.710 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -0.289 0.832 6.745 1.00 0.00 H new ATOM 138 N TRP A 8 3.250 -2.679 -0.207 1.00 0.00 N ATOM 139 CA TRP A 8 4.236 -3.752 -0.193 1.00 0.00 C ATOM 140 C TRP A 8 5.645 -3.156 -0.096 1.00 0.00 C ATOM 141 O TRP A 8 6.091 -2.786 0.991 1.00 0.00 O ATOM 142 CB TRP A 8 4.087 -4.612 -1.456 1.00 0.00 C ATOM 143 CG TRP A 8 5.030 -5.784 -1.544 1.00 0.00 C ATOM 144 CD1 TRP A 8 5.113 -6.664 -2.585 1.00 0.00 C ATOM 145 CD2 TRP A 8 5.957 -6.259 -0.546 1.00 0.00 C ATOM 146 NE1 TRP A 8 6.070 -7.614 -2.331 1.00 0.00 N ATOM 147 CE2 TRP A 8 6.596 -7.395 -1.086 1.00 0.00 C ATOM 148 CE3 TRP A 8 6.329 -5.834 0.737 1.00 0.00 C ATOM 149 CZ2 TRP A 8 7.576 -8.103 -0.394 1.00 0.00 C ATOM 150 CZ3 TRP A 8 7.299 -6.542 1.421 1.00 0.00 C ATOM 151 CH2 TRP A 8 7.913 -7.664 0.855 1.00 0.00 C ATOM 0 H TRP A 8 3.646 -1.744 -0.307 1.00 0.00 H new ATOM 0 HA TRP A 8 4.072 -4.390 0.675 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.064 -4.984 -1.505 1.00 0.00 H new ATOM 0 HB3 TRP A 8 4.238 -3.977 -2.329 1.00 0.00 H new ATOM 0 HD1 TRP A 8 4.511 -6.619 -3.481 1.00 0.00 H new ATOM 0 HE1 TRP A 8 6.345 -8.362 -2.967 1.00 0.00 H new ATOM 0 HE3 TRP A 8 5.865 -4.967 1.184 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 8.053 -8.969 -0.830 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.588 -6.223 2.411 1.00 0.00 H new ATOM 0 HH2 TRP A 8 8.668 -8.194 1.416 1.00 0.00 H new ATOM 162 N ARG A 9 6.341 -3.058 -1.224 1.00 0.00 N ATOM 163 CA ARG A 9 7.689 -2.502 -1.242 1.00 0.00 C ATOM 164 C ARG A 9 7.679 -1.016 -0.880 1.00 0.00 C ATOM 165 O ARG A 9 8.507 -0.562 -0.091 1.00 0.00 O ATOM 166 CB ARG A 9 8.336 -2.703 -2.616 1.00 0.00 C ATOM 167 CG ARG A 9 8.458 -4.162 -3.025 1.00 0.00 C ATOM 168 CD ARG A 9 9.306 -4.949 -2.038 1.00 0.00 C ATOM 169 NE ARG A 9 9.432 -6.352 -2.422 1.00 0.00 N ATOM 170 CZ ARG A 9 10.121 -7.253 -1.726 1.00 0.00 C ATOM 171 NH1 ARG A 9 10.745 -6.902 -0.608 1.00 0.00 N ATOM 172 NH2 ARG A 9 10.187 -8.508 -2.148 1.00 0.00 N ATOM 0 H ARG A 9 5.995 -3.356 -2.136 1.00 0.00 H new ATOM 0 HA ARG A 9 8.277 -3.033 -0.493 1.00 0.00 H new ATOM 0 HB2 ARG A 9 7.749 -2.172 -3.366 1.00 0.00 H new ATOM 0 HB3 ARG A 9 9.328 -2.252 -2.610 1.00 0.00 H new ATOM 0 HG2 ARG A 9 7.465 -4.607 -3.089 1.00 0.00 H new ATOM 0 HG3 ARG A 9 8.901 -4.226 -4.019 1.00 0.00 H new ATOM 0 HD2 ARG A 9 10.297 -4.500 -1.973 1.00 0.00 H new ATOM 0 HD3 ARG A 9 8.861 -4.883 -1.045 1.00 0.00 H new ATOM 0 HE ARG A 9 8.964 -6.660 -3.274 1.00 0.00 H new ATOM 0 HH11 ARG A 9 10.698 -5.938 -0.279 1.00 0.00 H new ATOM 0 HH12 ARG A 9 11.272 -7.597 -0.078 1.00 0.00 H new ATOM 0 HH21 ARG A 9 9.710 -8.783 -3.006 1.00 0.00 H new ATOM 0 HH22 ARG A 9 10.715 -9.198 -1.614 1.00 0.00 H new ATOM 186 N PRO A 10 6.743 -0.232 -1.451 1.00 0.00 N ATOM 187 CA PRO A 10 6.645 1.205 -1.176 1.00 0.00 C ATOM 188 C PRO A 10 6.157 1.490 0.240 1.00 0.00 C ATOM 189 O PRO A 10 6.198 0.618 1.109 1.00 0.00 O ATOM 190 CB PRO A 10 5.620 1.713 -2.205 1.00 0.00 C ATOM 191 CG PRO A 10 5.428 0.590 -3.169 1.00 0.00 C ATOM 192 CD PRO A 10 5.713 -0.667 -2.403 1.00 0.00 C ATOM 0 HA PRO A 10 7.616 1.694 -1.253 1.00 0.00 H new ATOM 0 HB2 PRO A 10 4.680 1.980 -1.723 1.00 0.00 H new ATOM 0 HB3 PRO A 10 5.984 2.607 -2.712 1.00 0.00 H new ATOM 0 HG2 PRO A 10 4.412 0.584 -3.564 1.00 0.00 H new ATOM 0 HG3 PRO A 10 6.100 0.688 -4.021 1.00 0.00 H new ATOM 0 HD2 PRO A 10 4.825 -1.043 -1.896 1.00 0.00 H new ATOM 0 HD3 PRO A 10 6.072 -1.466 -3.052 1.00 0.00 H new ATOM 200 N SER A 11 5.693 2.714 0.465 1.00 0.00 N ATOM 201 CA SER A 11 5.194 3.116 1.776 1.00 0.00 C ATOM 202 C SER A 11 4.392 4.409 1.678 1.00 0.00 C ATOM 203 O SER A 11 4.378 5.215 2.610 1.00 0.00 O ATOM 204 CB SER A 11 6.355 3.294 2.756 1.00 0.00 C ATOM 205 OG SER A 11 7.083 2.088 2.911 1.00 0.00 O ATOM 0 H SER A 11 5.652 3.446 -0.244 1.00 0.00 H new ATOM 0 HA SER A 11 4.537 2.328 2.144 1.00 0.00 H new ATOM 0 HB2 SER A 11 7.020 4.080 2.398 1.00 0.00 H new ATOM 0 HB3 SER A 11 5.971 3.618 3.724 1.00 0.00 H new ATOM 0 HG SER A 11 6.526 1.331 2.633 1.00 0.00 H new ATOM 211 N ILE A 12 3.725 4.602 0.545 1.00 0.00 N ATOM 212 CA ILE A 12 2.921 5.798 0.325 1.00 0.00 C ATOM 213 C ILE A 12 1.671 5.781 1.200 1.00 0.00 C ATOM 214 O ILE A 12 1.537 6.681 2.056 1.00 0.00 O ATOM 215 CB ILE A 12 2.506 5.929 -1.155 1.00 0.00 C ATOM 216 CG1 ILE A 12 3.746 6.011 -2.048 1.00 0.00 C ATOM 217 CG2 ILE A 12 1.624 7.153 -1.361 1.00 0.00 C ATOM 218 CD1 ILE A 12 4.640 7.191 -1.734 1.00 0.00 C ATOM 219 OXT ILE A 12 0.836 4.869 1.020 1.00 0.00 O ATOM 0 H ILE A 12 3.726 3.945 -0.235 1.00 0.00 H new ATOM 0 HA ILE A 12 3.537 6.655 0.595 1.00 0.00 H new ATOM 0 HB ILE A 12 1.933 5.044 -1.431 1.00 0.00 H new ATOM 0 HG12 ILE A 12 4.321 5.091 -1.942 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.430 6.072 -3.090 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.343 7.226 -2.412 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.726 7.061 -0.751 1.00 0.00 H new ATOM 0 HG23 ILE A 12 2.171 8.049 -1.068 1.00 0.00 H new ATOM 0 HD11 ILE A 12 5.499 7.186 -2.405 1.00 0.00 H new ATOM 0 HD12 ILE A 12 4.081 8.117 -1.868 1.00 0.00 H new ATOM 0 HD13 ILE A 12 4.986 7.121 -0.703 1.00 0.00 H new TER 231 ILE A 12