USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 116 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 40 HIS : no HD1:sc= -0.95 K(o=-0.95,f=-4.8!) USER MOD Single : A 41 ASN : amide:sc= -0.681 K(o=-0.68,f=-1.6) USER MOD Single : A 44 GLN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD Single : A 45 HIS : no HD1:sc= -0.321 K(o=-0.32,f=-2.3) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0.00145 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 65 N ILE A 37 13.322 -5.678 3.899 1.00 0.00 N ATOM 66 CA ILE A 37 12.194 -5.256 4.774 1.00 0.00 C ATOM 67 C ILE A 37 11.152 -4.544 3.920 1.00 0.00 C ATOM 68 O ILE A 37 9.963 -4.635 4.150 1.00 0.00 O ATOM 69 CB ILE A 37 12.818 -4.283 5.774 1.00 0.00 C ATOM 70 CG1 ILE A 37 13.233 -3.003 5.042 1.00 0.00 C ATOM 71 CG2 ILE A 37 14.047 -4.932 6.412 1.00 0.00 C ATOM 72 CD1 ILE A 37 13.795 -1.997 6.048 1.00 0.00 C ATOM 0 HA ILE A 37 11.704 -6.090 5.276 1.00 0.00 H new ATOM 0 HB ILE A 37 12.094 -4.038 6.551 1.00 0.00 H new ATOM 0 HG12 ILE A 37 13.982 -3.232 4.284 1.00 0.00 H new ATOM 0 HG13 ILE A 37 12.376 -2.574 4.524 1.00 0.00 H new ATOM 0 HG21 ILE A 37 14.494 -4.240 7.126 1.00 0.00 H new ATOM 0 HG22 ILE A 37 13.750 -5.845 6.929 1.00 0.00 H new ATOM 0 HG23 ILE A 37 14.774 -5.174 5.637 1.00 0.00 H new ATOM 0 HD11 ILE A 37 14.090 -1.087 5.526 1.00 0.00 H new ATOM 0 HD12 ILE A 37 13.032 -1.759 6.790 1.00 0.00 H new ATOM 0 HD13 ILE A 37 14.664 -2.427 6.546 1.00 0.00 H new ATOM 84 N TRP A 38 11.609 -3.841 2.924 1.00 0.00 N ATOM 85 CA TRP A 38 10.672 -3.114 2.019 1.00 0.00 C ATOM 86 C TRP A 38 9.492 -4.017 1.652 1.00 0.00 C ATOM 87 O TRP A 38 8.356 -3.586 1.603 1.00 0.00 O ATOM 88 CB TRP A 38 11.508 -2.794 0.780 1.00 0.00 C ATOM 89 CG TRP A 38 10.793 -1.796 -0.074 1.00 0.00 C ATOM 90 CD1 TRP A 38 10.836 -0.455 0.099 1.00 0.00 C ATOM 91 CD2 TRP A 38 9.939 -2.033 -1.230 1.00 0.00 C ATOM 92 NE1 TRP A 38 10.063 0.146 -0.878 1.00 0.00 N ATOM 93 CE2 TRP A 38 9.488 -0.784 -1.720 1.00 0.00 C ATOM 94 CE3 TRP A 38 9.515 -3.198 -1.895 1.00 0.00 C ATOM 95 CZ2 TRP A 38 8.648 -0.694 -2.831 1.00 0.00 C ATOM 96 CZ3 TRP A 38 8.668 -3.111 -3.012 1.00 0.00 C ATOM 97 CH2 TRP A 38 8.236 -1.862 -3.479 1.00 0.00 C ATOM 0 H TRP A 38 12.597 -3.737 2.695 1.00 0.00 H new ATOM 0 HA TRP A 38 10.255 -2.217 2.477 1.00 0.00 H new ATOM 0 HB2 TRP A 38 12.480 -2.400 1.078 1.00 0.00 H new ATOM 0 HB3 TRP A 38 11.694 -3.705 0.211 1.00 0.00 H new ATOM 0 HD1 TRP A 38 11.384 0.062 0.873 1.00 0.00 H new ATOM 0 HE1 TRP A 38 9.934 1.154 -0.965 1.00 0.00 H new ATOM 0 HE3 TRP A 38 9.843 -4.165 -1.544 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 8.319 0.271 -3.187 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 8.348 -4.012 -3.514 1.00 0.00 H new ATOM 0 HH2 TRP A 38 7.585 -1.802 -4.339 1.00 0.00 H new ATOM 108 N LEU A 39 9.754 -5.269 1.395 1.00 0.00 N ATOM 109 CA LEU A 39 8.652 -6.204 1.031 1.00 0.00 C ATOM 110 C LEU A 39 7.545 -6.148 2.085 1.00 0.00 C ATOM 111 O LEU A 39 6.377 -6.286 1.781 1.00 0.00 O ATOM 112 CB LEU A 39 9.300 -7.588 1.010 1.00 0.00 C ATOM 113 CG LEU A 39 10.379 -7.628 -0.072 1.00 0.00 C ATOM 114 CD1 LEU A 39 10.880 -9.065 -0.237 1.00 0.00 C ATOM 115 CD2 LEU A 39 9.789 -7.135 -1.394 1.00 0.00 C ATOM 0 H LEU A 39 10.685 -5.685 1.421 1.00 0.00 H new ATOM 0 HA LEU A 39 8.195 -5.953 0.074 1.00 0.00 H new ATOM 0 HB2 LEU A 39 9.737 -7.812 1.983 1.00 0.00 H new ATOM 0 HB3 LEU A 39 8.547 -8.351 0.816 1.00 0.00 H new ATOM 0 HG LEU A 39 11.211 -6.985 0.216 1.00 0.00 H new ATOM 0 HD11 LEU A 39 11.650 -9.096 -1.008 1.00 0.00 H new ATOM 0 HD12 LEU A 39 11.298 -9.415 0.707 1.00 0.00 H new ATOM 0 HD13 LEU A 39 10.050 -9.709 -0.527 1.00 0.00 H new ATOM 0 HD21 LEU A 39 10.556 -7.162 -2.168 1.00 0.00 H new ATOM 0 HD22 LEU A 39 8.958 -7.778 -1.684 1.00 0.00 H new ATOM 0 HD23 LEU A 39 9.431 -6.112 -1.274 1.00 0.00 H new ATOM 127 N HIS A 40 7.906 -5.948 3.320 1.00 0.00 N ATOM 128 CA HIS A 40 6.876 -5.884 4.396 1.00 0.00 C ATOM 129 C HIS A 40 5.980 -4.660 4.196 1.00 0.00 C ATOM 130 O HIS A 40 4.798 -4.695 4.469 1.00 0.00 O ATOM 131 CB HIS A 40 7.668 -5.766 5.699 1.00 0.00 C ATOM 132 CG HIS A 40 8.431 -7.040 5.937 1.00 0.00 C ATOM 133 ND1 HIS A 40 9.635 -7.311 5.307 1.00 0.00 N ATOM 134 CD2 HIS A 40 8.173 -8.128 6.734 1.00 0.00 C ATOM 135 CE1 HIS A 40 10.053 -8.518 5.730 1.00 0.00 C ATOM 136 NE2 HIS A 40 9.199 -9.061 6.601 1.00 0.00 N ATOM 0 H HIS A 40 8.869 -5.826 3.633 1.00 0.00 H new ATOM 0 HA HIS A 40 6.224 -6.757 4.396 1.00 0.00 H new ATOM 0 HB2 HIS A 40 8.356 -4.922 5.644 1.00 0.00 H new ATOM 0 HB3 HIS A 40 6.992 -5.573 6.532 1.00 0.00 H new ATOM 0 HD2 HIS A 40 7.306 -8.243 7.368 1.00 0.00 H new ATOM 0 HE1 HIS A 40 10.968 -8.990 5.405 1.00 0.00 H new ATOM 0 HE2 HIS A 40 9.280 -9.964 7.068 1.00 0.00 H new ATOM 144 N ASN A 41 6.533 -3.581 3.716 1.00 0.00 N ATOM 145 CA ASN A 41 5.709 -2.360 3.493 1.00 0.00 C ATOM 146 C ASN A 41 4.570 -2.671 2.518 1.00 0.00 C ATOM 147 O ASN A 41 3.433 -2.308 2.738 1.00 0.00 O ATOM 148 CB ASN A 41 6.674 -1.338 2.890 1.00 0.00 C ATOM 149 CG ASN A 41 7.724 -0.951 3.934 1.00 0.00 C ATOM 150 OD1 ASN A 41 7.491 -1.077 5.121 1.00 0.00 O ATOM 151 ND2 ASN A 41 8.879 -0.483 3.542 1.00 0.00 N ATOM 0 H ASN A 41 7.519 -3.492 3.469 1.00 0.00 H new ATOM 0 HA ASN A 41 5.251 -1.991 4.411 1.00 0.00 H new ATOM 0 HB2 ASN A 41 7.159 -1.756 2.008 1.00 0.00 H new ATOM 0 HB3 ASN A 41 6.127 -0.454 2.564 1.00 0.00 H new ATOM 0 HD21 ASN A 41 9.585 -0.224 4.231 1.00 0.00 H new ATOM 0 HD22 ASN A 41 9.075 -0.377 2.547 1.00 0.00 H new ATOM 158 N LEU A 42 4.869 -3.345 1.442 1.00 0.00 N ATOM 159 CA LEU A 42 3.809 -3.686 0.449 1.00 0.00 C ATOM 160 C LEU A 42 2.565 -4.227 1.159 1.00 0.00 C ATOM 161 O LEU A 42 1.448 -3.901 0.810 1.00 0.00 O ATOM 162 CB LEU A 42 4.431 -4.769 -0.433 1.00 0.00 C ATOM 163 CG LEU A 42 3.465 -5.124 -1.565 1.00 0.00 C ATOM 164 CD1 LEU A 42 3.402 -3.967 -2.565 1.00 0.00 C ATOM 165 CD2 LEU A 42 3.955 -6.386 -2.278 1.00 0.00 C ATOM 0 H LEU A 42 5.805 -3.676 1.206 1.00 0.00 H new ATOM 0 HA LEU A 42 3.491 -2.817 -0.127 1.00 0.00 H new ATOM 0 HB2 LEU A 42 5.377 -4.418 -0.845 1.00 0.00 H new ATOM 0 HB3 LEU A 42 4.652 -5.655 0.162 1.00 0.00 H new ATOM 0 HG LEU A 42 2.472 -5.302 -1.151 1.00 0.00 H new ATOM 0 HD11 LEU A 42 2.714 -4.220 -3.371 1.00 0.00 H new ATOM 0 HD12 LEU A 42 3.053 -3.067 -2.059 1.00 0.00 H new ATOM 0 HD13 LEU A 42 4.395 -3.789 -2.978 1.00 0.00 H new ATOM 0 HD21 LEU A 42 3.267 -6.639 -3.084 1.00 0.00 H new ATOM 0 HD22 LEU A 42 4.948 -6.208 -2.691 1.00 0.00 H new ATOM 0 HD23 LEU A 42 4.000 -7.211 -1.567 1.00 0.00 H new ATOM 177 N GLY A 43 2.750 -5.055 2.150 1.00 0.00 N ATOM 178 CA GLY A 43 1.578 -5.620 2.878 1.00 0.00 C ATOM 179 C GLY A 43 0.704 -4.480 3.403 1.00 0.00 C ATOM 180 O GLY A 43 -0.500 -4.610 3.519 1.00 0.00 O ATOM 0 H GLY A 43 3.661 -5.365 2.487 1.00 0.00 H new ATOM 0 HA2 GLY A 43 0.998 -6.260 2.213 1.00 0.00 H new ATOM 0 HA3 GLY A 43 1.917 -6.243 3.706 1.00 0.00 H new ATOM 184 N GLN A 44 1.298 -3.362 3.722 1.00 0.00 N ATOM 185 CA GLN A 44 0.500 -2.214 4.240 1.00 0.00 C ATOM 186 C GLN A 44 -0.488 -1.732 3.176 1.00 0.00 C ATOM 187 O GLN A 44 -1.569 -1.268 3.483 1.00 0.00 O ATOM 188 CB GLN A 44 1.529 -1.126 4.551 1.00 0.00 C ATOM 189 CG GLN A 44 2.398 -1.569 5.729 1.00 0.00 C ATOM 190 CD GLN A 44 3.426 -0.481 6.042 1.00 0.00 C ATOM 191 OE1 GLN A 44 3.662 0.398 5.237 1.00 0.00 O ATOM 192 NE2 GLN A 44 4.052 -0.503 7.188 1.00 0.00 N ATOM 0 H GLN A 44 2.301 -3.194 3.646 1.00 0.00 H new ATOM 0 HA GLN A 44 -0.088 -2.482 5.118 1.00 0.00 H new ATOM 0 HB2 GLN A 44 2.152 -0.938 3.676 1.00 0.00 H new ATOM 0 HB3 GLN A 44 1.024 -0.190 4.789 1.00 0.00 H new ATOM 0 HG2 GLN A 44 1.775 -1.758 6.603 1.00 0.00 H new ATOM 0 HG3 GLN A 44 2.904 -2.504 5.490 1.00 0.00 H new ATOM 0 HE21 GLN A 44 3.854 -1.241 7.863 1.00 0.00 H new ATOM 0 HE22 GLN A 44 4.739 0.218 7.408 1.00 0.00 H new ATOM 201 N HIS A 45 -0.131 -1.844 1.927 1.00 0.00 N ATOM 202 CA HIS A 45 -1.057 -1.398 0.848 1.00 0.00 C ATOM 203 C HIS A 45 -2.290 -2.301 0.821 1.00 0.00 C ATOM 204 O HIS A 45 -3.411 -1.836 0.780 1.00 0.00 O ATOM 205 CB HIS A 45 -0.256 -1.527 -0.448 1.00 0.00 C ATOM 206 CG HIS A 45 0.843 -0.497 -0.466 1.00 0.00 C ATOM 207 ND1 HIS A 45 2.083 -0.729 0.109 1.00 0.00 N ATOM 208 CD2 HIS A 45 0.901 0.775 -0.981 1.00 0.00 C ATOM 209 CE1 HIS A 45 2.828 0.378 -0.073 1.00 0.00 C ATOM 210 NE2 HIS A 45 2.155 1.325 -0.732 1.00 0.00 N ATOM 0 H HIS A 45 0.760 -2.224 1.607 1.00 0.00 H new ATOM 0 HA HIS A 45 -1.411 -0.378 0.996 1.00 0.00 H new ATOM 0 HB2 HIS A 45 0.168 -2.528 -0.527 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -0.911 -1.390 -1.308 1.00 0.00 H new ATOM 0 HD2 HIS A 45 0.096 1.273 -1.500 1.00 0.00 H new ATOM 0 HE1 HIS A 45 3.846 0.487 0.272 1.00 0.00 H new ATOM 0 HE2 HIS A 45 2.488 2.252 -0.996 1.00 0.00 H new ATOM 218 N ILE A 46 -2.093 -3.590 0.857 1.00 0.00 N ATOM 219 CA ILE A 46 -3.257 -4.519 0.849 1.00 0.00 C ATOM 220 C ILE A 46 -3.892 -4.544 2.240 1.00 0.00 C ATOM 221 O ILE A 46 -5.080 -4.754 2.391 1.00 0.00 O ATOM 222 CB ILE A 46 -2.677 -5.889 0.491 1.00 0.00 C ATOM 223 CG1 ILE A 46 -1.880 -6.436 1.677 1.00 0.00 C ATOM 224 CG2 ILE A 46 -1.754 -5.751 -0.721 1.00 0.00 C ATOM 225 CD1 ILE A 46 -1.425 -7.864 1.367 1.00 0.00 C ATOM 0 H ILE A 46 -1.178 -4.039 0.892 1.00 0.00 H new ATOM 0 HA ILE A 46 -4.031 -4.220 0.142 1.00 0.00 H new ATOM 0 HB ILE A 46 -3.491 -6.575 0.254 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -1.016 -5.801 1.872 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -2.494 -6.425 2.578 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -1.341 -6.727 -0.976 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -2.321 -5.364 -1.568 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -0.942 -5.064 -0.484 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -0.857 -8.256 2.211 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -2.297 -8.494 1.193 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -0.796 -7.860 0.477 1.00 0.00 H new ATOM 237 N TYR A 47 -3.105 -4.320 3.257 1.00 0.00 N ATOM 238 CA TYR A 47 -3.648 -4.317 4.644 1.00 0.00 C ATOM 239 C TYR A 47 -4.738 -3.252 4.775 1.00 0.00 C ATOM 240 O TYR A 47 -5.781 -3.479 5.357 1.00 0.00 O ATOM 241 CB TYR A 47 -2.453 -3.968 5.531 1.00 0.00 C ATOM 242 CG TYR A 47 -2.832 -4.139 6.982 1.00 0.00 C ATOM 243 CD1 TYR A 47 -2.718 -5.393 7.591 1.00 0.00 C ATOM 244 CD2 TYR A 47 -3.296 -3.041 7.718 1.00 0.00 C ATOM 245 CE1 TYR A 47 -3.068 -5.551 8.938 1.00 0.00 C ATOM 246 CE2 TYR A 47 -3.644 -3.199 9.065 1.00 0.00 C ATOM 247 CZ TYR A 47 -3.531 -4.454 9.675 1.00 0.00 C ATOM 248 OH TYR A 47 -3.873 -4.609 11.003 1.00 0.00 O ATOM 0 H TYR A 47 -2.104 -4.138 3.186 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.097 -5.272 4.918 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -1.607 -4.610 5.288 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.137 -2.941 5.346 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -2.360 -6.239 7.023 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -3.385 -2.073 7.247 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -2.981 -6.519 9.408 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -4.000 -2.352 9.634 1.00 0.00 H new ATOM 0 HH TYR A 47 -4.173 -3.750 11.366 1.00 0.00 H new ATOM 258 N GLU A 48 -4.501 -2.093 4.232 1.00 0.00 N ATOM 259 CA GLU A 48 -5.513 -1.002 4.312 1.00 0.00 C ATOM 260 C GLU A 48 -6.794 -1.426 3.593 1.00 0.00 C ATOM 261 O GLU A 48 -7.888 -1.089 4.001 1.00 0.00 O ATOM 262 CB GLU A 48 -4.867 0.187 3.602 1.00 0.00 C ATOM 263 CG GLU A 48 -5.480 1.488 4.123 1.00 0.00 C ATOM 264 CD GLU A 48 -5.040 2.652 3.232 1.00 0.00 C ATOM 265 OE1 GLU A 48 -4.091 2.475 2.487 1.00 0.00 O ATOM 266 OE2 GLU A 48 -5.660 3.700 3.310 1.00 0.00 O ATOM 0 H GLU A 48 -3.645 -1.851 3.733 1.00 0.00 H new ATOM 0 HA GLU A 48 -5.787 -0.762 5.339 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -3.791 0.186 3.774 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -5.018 0.107 2.525 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -6.567 1.413 4.131 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -5.166 1.664 5.152 1.00 0.00 H new ATOM 273 N THR A 49 -6.666 -2.166 2.527 1.00 0.00 N ATOM 274 CA THR A 49 -7.875 -2.616 1.784 1.00 0.00 C ATOM 275 C THR A 49 -8.796 -3.400 2.721 1.00 0.00 C ATOM 276 O THR A 49 -10.005 -3.312 2.637 1.00 0.00 O ATOM 277 CB THR A 49 -7.341 -3.515 0.667 1.00 0.00 C ATOM 278 OG1 THR A 49 -6.359 -2.808 -0.076 1.00 0.00 O ATOM 279 CG2 THR A 49 -8.488 -3.921 -0.257 1.00 0.00 C ATOM 0 H THR A 49 -5.776 -2.478 2.139 1.00 0.00 H new ATOM 0 HA THR A 49 -8.458 -1.785 1.387 1.00 0.00 H new ATOM 0 HB THR A 49 -6.895 -4.410 1.101 1.00 0.00 H new ATOM 0 HG1 THR A 49 -6.014 -3.382 -0.791 1.00 0.00 H new ATOM 0 HG21 THR A 49 -8.106 -4.561 -1.052 1.00 0.00 H new ATOM 0 HG22 THR A 49 -9.241 -4.463 0.315 1.00 0.00 H new ATOM 0 HG23 THR A 49 -8.937 -3.029 -0.694 1.00 0.00 H new ATOM 287 N TYR A 50 -8.233 -4.164 3.618 1.00 0.00 N ATOM 288 CA TYR A 50 -9.079 -4.949 4.564 1.00 0.00 C ATOM 289 C TYR A 50 -9.790 -4.003 5.534 1.00 0.00 C ATOM 290 O TYR A 50 -10.967 -4.141 5.800 1.00 0.00 O ATOM 291 CB TYR A 50 -8.105 -5.850 5.325 1.00 0.00 C ATOM 292 CG TYR A 50 -7.494 -6.856 4.380 1.00 0.00 C ATOM 293 CD1 TYR A 50 -8.205 -8.008 4.025 1.00 0.00 C ATOM 294 CD2 TYR A 50 -6.211 -6.638 3.864 1.00 0.00 C ATOM 295 CE1 TYR A 50 -7.634 -8.942 3.152 1.00 0.00 C ATOM 296 CE2 TYR A 50 -5.639 -7.572 2.991 1.00 0.00 C ATOM 297 CZ TYR A 50 -6.350 -8.724 2.635 1.00 0.00 C ATOM 298 OH TYR A 50 -5.787 -9.644 1.775 1.00 0.00 O ATOM 0 H TYR A 50 -7.226 -4.279 3.737 1.00 0.00 H new ATOM 0 HA TYR A 50 -9.846 -5.526 4.047 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -7.322 -5.247 5.785 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -8.626 -6.365 6.132 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -9.194 -8.177 4.424 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -5.662 -5.749 4.139 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -8.183 -9.830 2.877 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -4.649 -7.403 2.593 1.00 0.00 H new ATOM 0 HH TYR A 50 -4.894 -9.340 1.509 1.00 0.00 H new