USER MOD reduce.3.24.130724 H: found=0, std=0, add=108, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 107 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 X(o=0,f=0) USER MOD Single : A 41 ASN : amide:sc= -0.0627 K(o=-0.063,f=-1.6!) USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 HIS : no HD1:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 41 N ARG A 36 2.404 12.142 0.270 1.00 0.00 N ATOM 42 CA ARG A 36 2.462 10.726 0.729 1.00 0.00 C ATOM 43 C ARG A 36 1.121 10.038 0.465 1.00 0.00 C ATOM 44 O ARG A 36 1.059 8.847 0.229 1.00 0.00 O ATOM 45 CB ARG A 36 2.745 10.795 2.231 1.00 0.00 C ATOM 46 CG ARG A 36 2.698 9.385 2.832 1.00 0.00 C ATOM 47 CD ARG A 36 3.438 8.402 1.919 1.00 0.00 C ATOM 48 NE ARG A 36 3.310 7.081 2.599 1.00 0.00 N ATOM 49 CZ ARG A 36 3.878 6.883 3.756 1.00 0.00 C ATOM 50 NH1 ARG A 36 5.167 7.040 3.885 1.00 0.00 N ATOM 51 NH2 ARG A 36 3.157 6.526 4.785 1.00 0.00 N ATOM 0 HA ARG A 36 3.227 10.154 0.204 1.00 0.00 H new ATOM 0 HB2 ARG A 36 3.723 11.243 2.406 1.00 0.00 H new ATOM 0 HB3 ARG A 36 2.010 11.434 2.720 1.00 0.00 H new ATOM 0 HG2 ARG A 36 3.153 9.387 3.822 1.00 0.00 H new ATOM 0 HG3 ARG A 36 1.663 9.069 2.958 1.00 0.00 H new ATOM 0 HD2 ARG A 36 2.997 8.379 0.923 1.00 0.00 H new ATOM 0 HD3 ARG A 36 4.484 8.685 1.798 1.00 0.00 H new ATOM 0 HE ARG A 36 2.777 6.331 2.158 1.00 0.00 H new ATOM 0 HH11 ARG A 36 5.730 7.318 3.081 1.00 0.00 H new ATOM 0 HH12 ARG A 36 5.612 6.885 4.790 1.00 0.00 H new ATOM 0 HH21 ARG A 36 2.150 6.402 4.684 1.00 0.00 H new ATOM 0 HH22 ARG A 36 3.601 6.371 5.690 1.00 0.00 H new ATOM 65 N ILE A 37 0.045 10.779 0.489 1.00 0.00 N ATOM 66 CA ILE A 37 -1.284 10.158 0.225 1.00 0.00 C ATOM 67 C ILE A 37 -1.209 9.337 -1.059 1.00 0.00 C ATOM 68 O ILE A 37 -1.976 8.419 -1.273 1.00 0.00 O ATOM 69 CB ILE A 37 -2.253 11.333 0.065 1.00 0.00 C ATOM 70 CG1 ILE A 37 -3.693 10.820 0.144 1.00 0.00 C ATOM 71 CG2 ILE A 37 -2.024 12.007 -1.290 1.00 0.00 C ATOM 72 CD1 ILE A 37 -4.638 11.998 0.389 1.00 0.00 C ATOM 0 H ILE A 37 0.029 11.781 0.679 1.00 0.00 H new ATOM 0 HA ILE A 37 -1.604 9.488 1.023 1.00 0.00 H new ATOM 0 HB ILE A 37 -2.080 12.056 0.862 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -3.961 10.311 -0.782 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -3.787 10.090 0.948 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -2.715 12.843 -1.402 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -0.999 12.373 -1.346 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -2.195 11.285 -2.089 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -5.664 11.635 0.446 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -4.374 12.488 1.326 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -4.550 12.712 -0.430 1.00 0.00 H new ATOM 84 N TRP A 38 -0.277 9.659 -1.913 1.00 0.00 N ATOM 85 CA TRP A 38 -0.134 8.897 -3.186 1.00 0.00 C ATOM 86 C TRP A 38 0.292 7.460 -2.882 1.00 0.00 C ATOM 87 O TRP A 38 -0.122 6.526 -3.540 1.00 0.00 O ATOM 88 CB TRP A 38 0.957 9.629 -3.969 1.00 0.00 C ATOM 89 CG TRP A 38 0.514 11.028 -4.263 1.00 0.00 C ATOM 90 CD1 TRP A 38 -0.712 11.530 -3.983 1.00 0.00 C ATOM 91 CD2 TRP A 38 1.265 12.109 -4.888 1.00 0.00 C ATOM 92 NE1 TRP A 38 -0.760 12.849 -4.397 1.00 0.00 N ATOM 93 CE2 TRP A 38 0.435 13.253 -4.961 1.00 0.00 C ATOM 94 CE3 TRP A 38 2.574 12.207 -5.394 1.00 0.00 C ATOM 95 CZ2 TRP A 38 0.888 14.452 -5.516 1.00 0.00 C ATOM 96 CZ3 TRP A 38 3.033 13.411 -5.953 1.00 0.00 C ATOM 97 CH2 TRP A 38 2.192 14.531 -6.014 1.00 0.00 C ATOM 0 H TRP A 38 0.393 10.418 -1.784 1.00 0.00 H new ATOM 0 HA TRP A 38 -1.066 8.845 -3.749 1.00 0.00 H new ATOM 0 HB2 TRP A 38 1.883 9.644 -3.394 1.00 0.00 H new ATOM 0 HB3 TRP A 38 1.167 9.101 -4.899 1.00 0.00 H new ATOM 0 HD1 TRP A 38 -1.520 10.989 -3.513 1.00 0.00 H new ATOM 0 HE1 TRP A 38 -1.578 13.450 -4.298 1.00 0.00 H new ATOM 0 HE3 TRP A 38 3.231 11.350 -5.352 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 0.236 15.312 -5.560 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 4.040 13.474 -6.338 1.00 0.00 H new ATOM 0 HH2 TRP A 38 2.551 15.454 -6.445 1.00 0.00 H new ATOM 108 N LEU A 39 1.116 7.272 -1.884 1.00 0.00 N ATOM 109 CA LEU A 39 1.561 5.893 -1.538 1.00 0.00 C ATOM 110 C LEU A 39 0.386 5.092 -0.977 1.00 0.00 C ATOM 111 O LEU A 39 0.324 3.885 -1.105 1.00 0.00 O ATOM 112 CB LEU A 39 2.639 6.084 -0.473 1.00 0.00 C ATOM 113 CG LEU A 39 3.779 6.923 -1.050 1.00 0.00 C ATOM 114 CD1 LEU A 39 4.942 6.958 -0.056 1.00 0.00 C ATOM 115 CD2 LEU A 39 4.250 6.304 -2.368 1.00 0.00 C ATOM 0 H LEU A 39 1.498 8.013 -1.296 1.00 0.00 H new ATOM 0 HA LEU A 39 1.937 5.346 -2.403 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.217 6.577 0.403 1.00 0.00 H new ATOM 0 HB3 LEU A 39 3.016 5.116 -0.143 1.00 0.00 H new ATOM 0 HG LEU A 39 3.428 7.939 -1.231 1.00 0.00 H new ATOM 0 HD11 LEU A 39 5.755 7.556 -0.468 1.00 0.00 H new ATOM 0 HD12 LEU A 39 4.606 7.399 0.882 1.00 0.00 H new ATOM 0 HD13 LEU A 39 5.295 5.943 0.127 1.00 0.00 H new ATOM 0 HD21 LEU A 39 5.063 6.901 -2.781 1.00 0.00 H new ATOM 0 HD22 LEU A 39 4.602 5.288 -2.188 1.00 0.00 H new ATOM 0 HD23 LEU A 39 3.421 6.281 -3.076 1.00 0.00 H new ATOM 127 N HIS A 40 -0.548 5.757 -0.356 1.00 0.00 N ATOM 128 CA HIS A 40 -1.722 5.038 0.215 1.00 0.00 C ATOM 129 C HIS A 40 -2.516 4.351 -0.898 1.00 0.00 C ATOM 130 O HIS A 40 -3.076 3.289 -0.709 1.00 0.00 O ATOM 131 CB HIS A 40 -2.562 6.126 0.886 1.00 0.00 C ATOM 132 CG HIS A 40 -3.756 5.500 1.552 1.00 0.00 C ATOM 133 ND1 HIS A 40 -3.639 4.674 2.659 1.00 0.00 N ATOM 134 CD2 HIS A 40 -5.100 5.570 1.278 1.00 0.00 C ATOM 135 CE1 HIS A 40 -4.878 4.285 3.008 1.00 0.00 C ATOM 136 NE2 HIS A 40 -5.806 4.802 2.200 1.00 0.00 N ATOM 0 H HIS A 40 -0.549 6.768 -0.219 1.00 0.00 H new ATOM 0 HA HIS A 40 -1.429 4.259 0.918 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -1.962 6.662 1.621 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -2.887 6.857 0.146 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -5.542 6.135 0.470 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -5.096 3.633 3.841 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -6.816 4.664 2.248 1.00 0.00 H new ATOM 144 N ASN A 41 -2.569 4.948 -2.055 1.00 0.00 N ATOM 145 CA ASN A 41 -3.326 4.327 -3.181 1.00 0.00 C ATOM 146 C ASN A 41 -2.826 2.902 -3.431 1.00 0.00 C ATOM 147 O ASN A 41 -3.587 2.015 -3.760 1.00 0.00 O ATOM 148 CB ASN A 41 -3.040 5.215 -4.392 1.00 0.00 C ATOM 149 CG ASN A 41 -4.002 4.856 -5.527 1.00 0.00 C ATOM 150 OD1 ASN A 41 -4.809 3.958 -5.394 1.00 0.00 O ATOM 151 ND2 ASN A 41 -3.950 5.524 -6.647 1.00 0.00 N ATOM 0 H ASN A 41 -2.122 5.839 -2.271 1.00 0.00 H new ATOM 0 HA ASN A 41 -4.393 4.258 -2.971 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -3.155 6.265 -4.122 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -2.009 5.081 -4.719 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -4.587 5.292 -7.409 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -3.273 6.278 -6.760 1.00 0.00 H new ATOM 158 N LEU A 42 -1.549 2.678 -3.277 1.00 0.00 N ATOM 159 CA LEU A 42 -0.999 1.311 -3.506 1.00 0.00 C ATOM 160 C LEU A 42 -1.647 0.314 -2.540 1.00 0.00 C ATOM 161 O LEU A 42 -1.847 -0.839 -2.866 1.00 0.00 O ATOM 162 CB LEU A 42 0.499 1.436 -3.226 1.00 0.00 C ATOM 163 CG LEU A 42 1.188 0.103 -3.523 1.00 0.00 C ATOM 164 CD1 LEU A 42 1.273 -0.101 -5.037 1.00 0.00 C ATOM 165 CD2 LEU A 42 2.599 0.116 -2.931 1.00 0.00 C ATOM 0 H LEU A 42 -0.863 3.382 -3.003 1.00 0.00 H new ATOM 0 HA LEU A 42 -1.195 0.948 -4.515 1.00 0.00 H new ATOM 0 HB2 LEU A 42 0.930 2.225 -3.842 1.00 0.00 H new ATOM 0 HB3 LEU A 42 0.663 1.718 -2.186 1.00 0.00 H new ATOM 0 HG LEU A 42 0.614 -0.710 -3.078 1.00 0.00 H new ATOM 0 HD11 LEU A 42 1.764 -1.051 -5.249 1.00 0.00 H new ATOM 0 HD12 LEU A 42 0.268 -0.109 -5.460 1.00 0.00 H new ATOM 0 HD13 LEU A 42 1.847 0.712 -5.482 1.00 0.00 H new ATOM 0 HD21 LEU A 42 3.091 -0.834 -3.142 1.00 0.00 H new ATOM 0 HD22 LEU A 42 3.173 0.929 -3.376 1.00 0.00 H new ATOM 0 HD23 LEU A 42 2.540 0.262 -1.852 1.00 0.00 H new ATOM 177 N GLY A 43 -1.977 0.751 -1.356 1.00 0.00 N ATOM 178 CA GLY A 43 -2.612 -0.171 -0.371 1.00 0.00 C ATOM 179 C GLY A 43 -3.875 -0.780 -0.982 1.00 0.00 C ATOM 180 O GLY A 43 -4.253 -1.891 -0.670 1.00 0.00 O ATOM 0 H GLY A 43 -1.835 1.706 -1.028 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -1.913 -0.960 -0.093 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -2.861 0.371 0.541 1.00 0.00 H new ATOM 184 N GLN A 44 -4.530 -0.061 -1.851 1.00 0.00 N ATOM 185 CA GLN A 44 -5.769 -0.600 -2.483 1.00 0.00 C ATOM 186 C GLN A 44 -5.442 -1.863 -3.283 1.00 0.00 C ATOM 187 O GLN A 44 -6.200 -2.812 -3.300 1.00 0.00 O ATOM 188 CB GLN A 44 -6.258 0.515 -3.409 1.00 0.00 C ATOM 189 CG GLN A 44 -7.630 0.144 -3.976 1.00 0.00 C ATOM 190 CD GLN A 44 -8.040 1.177 -5.028 1.00 0.00 C ATOM 191 OE1 GLN A 44 -7.411 1.293 -6.061 1.00 0.00 O ATOM 192 NE2 GLN A 44 -9.078 1.939 -4.809 1.00 0.00 N ATOM 0 H GLN A 44 -4.262 0.876 -2.151 1.00 0.00 H new ATOM 0 HA GLN A 44 -6.525 -0.876 -1.748 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -6.321 1.455 -2.861 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -5.546 0.666 -4.221 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -7.595 -0.851 -4.421 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -8.370 0.110 -3.176 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -9.607 1.843 -3.942 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -9.359 2.630 -5.505 1.00 0.00 H new ATOM 201 N HIS A 45 -4.316 -1.884 -3.942 1.00 0.00 N ATOM 202 CA HIS A 45 -3.943 -3.090 -4.733 1.00 0.00 C ATOM 203 C HIS A 45 -3.826 -4.305 -3.808 1.00 0.00 C ATOM 204 O HIS A 45 -4.199 -5.406 -4.162 1.00 0.00 O ATOM 205 CB HIS A 45 -2.587 -2.756 -5.356 1.00 0.00 C ATOM 206 CG HIS A 45 -2.141 -3.899 -6.225 1.00 0.00 C ATOM 207 ND1 HIS A 45 -1.302 -4.899 -5.759 1.00 0.00 N ATOM 208 CD2 HIS A 45 -2.411 -4.216 -7.533 1.00 0.00 C ATOM 209 CE1 HIS A 45 -1.099 -5.762 -6.770 1.00 0.00 C ATOM 210 NE2 HIS A 45 -1.752 -5.393 -7.875 1.00 0.00 N ATOM 0 H HIS A 45 -3.640 -1.120 -3.967 1.00 0.00 H new ATOM 0 HA HIS A 45 -4.686 -3.335 -5.492 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -2.661 -1.843 -5.947 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -1.851 -2.571 -4.574 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -3.039 -3.640 -8.196 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -0.483 -6.646 -6.697 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -1.765 -5.871 -8.776 1.00 0.00 H new ATOM 218 N ILE A 46 -3.316 -4.109 -2.623 1.00 0.00 N ATOM 219 CA ILE A 46 -3.178 -5.247 -1.669 1.00 0.00 C ATOM 220 C ILE A 46 -4.561 -5.767 -1.274 1.00 0.00 C ATOM 221 O ILE A 46 -4.754 -6.945 -1.043 1.00 0.00 O ATOM 222 CB ILE A 46 -2.462 -4.656 -0.454 1.00 0.00 C ATOM 223 CG1 ILE A 46 -1.058 -4.200 -0.856 1.00 0.00 C ATOM 224 CG2 ILE A 46 -2.357 -5.715 0.643 1.00 0.00 C ATOM 225 CD1 ILE A 46 -0.418 -3.443 0.309 1.00 0.00 C ATOM 0 H ILE A 46 -2.988 -3.209 -2.273 1.00 0.00 H new ATOM 0 HA ILE A 46 -2.630 -6.086 -2.097 1.00 0.00 H new ATOM 0 HB ILE A 46 -3.028 -3.802 -0.083 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -0.447 -5.062 -1.124 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -1.110 -3.559 -1.736 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -1.846 -5.293 1.509 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -3.357 -6.038 0.933 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -1.793 -6.570 0.270 1.00 0.00 H new ATOM 0 HD11 ILE A 46 0.583 -3.117 0.025 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -1.027 -2.573 0.556 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -0.353 -4.099 1.177 1.00 0.00 H new ATOM 237 N TYR A 47 -5.522 -4.891 -1.191 1.00 0.00 N ATOM 238 CA TYR A 47 -6.899 -5.318 -0.808 1.00 0.00 C ATOM 239 C TYR A 47 -7.457 -6.310 -1.833 1.00 0.00 C ATOM 240 O TYR A 47 -8.277 -7.148 -1.515 1.00 0.00 O ATOM 241 CB TYR A 47 -7.721 -4.029 -0.811 1.00 0.00 C ATOM 242 CG TYR A 47 -9.130 -4.331 -0.360 1.00 0.00 C ATOM 243 CD1 TYR A 47 -9.450 -4.313 1.004 1.00 0.00 C ATOM 244 CD2 TYR A 47 -10.117 -4.631 -1.306 1.00 0.00 C ATOM 245 CE1 TYR A 47 -10.756 -4.595 1.420 1.00 0.00 C ATOM 246 CE2 TYR A 47 -11.423 -4.911 -0.890 1.00 0.00 C ATOM 247 CZ TYR A 47 -11.743 -4.894 0.473 1.00 0.00 C ATOM 248 OH TYR A 47 -13.031 -5.173 0.882 1.00 0.00 O ATOM 0 H TYR A 47 -5.414 -3.893 -1.372 1.00 0.00 H new ATOM 0 HA TYR A 47 -6.921 -5.820 0.159 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -7.265 -3.293 -0.149 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -7.733 -3.595 -1.811 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -8.689 -4.081 1.734 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -9.870 -4.646 -2.357 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -11.003 -4.582 2.471 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -12.185 -5.140 -1.620 1.00 0.00 H new ATOM 0 HH TYR A 47 -13.590 -5.358 0.099 1.00 0.00 H new