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= 0.0371 K(o=0.037,f=-1.5!) USER MOD Single : A 44 GLN : amide:sc= -0.0027 K(o=-0.0027,f=-1.5!) USER MOD Single : A 45 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 41 N ARG A 36 2.042 12.265 -2.019 1.00 0.00 N ATOM 42 CA ARG A 36 2.095 11.078 -1.118 1.00 0.00 C ATOM 43 C ARG A 36 0.746 10.357 -1.122 1.00 0.00 C ATOM 44 O ARG A 36 0.676 9.148 -1.015 1.00 0.00 O ATOM 45 CB ARG A 36 2.404 11.630 0.275 1.00 0.00 C ATOM 46 CG ARG A 36 2.406 10.487 1.298 1.00 0.00 C ATOM 47 CD ARG A 36 3.100 9.253 0.709 1.00 0.00 C ATOM 48 NE ARG A 36 3.001 8.217 1.775 1.00 0.00 N ATOM 49 CZ ARG A 36 3.888 8.177 2.731 1.00 0.00 C ATOM 50 NH1 ARG A 36 5.160 8.248 2.448 1.00 0.00 N ATOM 51 NH2 ARG A 36 3.502 8.066 3.973 1.00 0.00 N ATOM 0 HA ARG A 36 2.848 10.357 -1.437 1.00 0.00 H new ATOM 0 HB2 ARG A 36 3.373 12.129 0.272 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.661 12.378 0.553 1.00 0.00 H new ATOM 0 HG2 ARG A 36 2.919 10.803 2.207 1.00 0.00 H new ATOM 0 HG3 ARG A 36 1.383 10.239 1.579 1.00 0.00 H new ATOM 0 HD2 ARG A 36 2.612 8.925 -0.209 1.00 0.00 H new ATOM 0 HD3 ARG A 36 4.139 9.465 0.459 1.00 0.00 H new ATOM 0 HE ARG A 36 2.239 7.539 1.757 1.00 0.00 H new ATOM 0 HH11 ARG A 36 5.463 8.335 1.478 1.00 0.00 H new ATOM 0 HH12 ARG A 36 5.852 8.217 3.197 1.00 0.00 H new ATOM 0 HH21 ARG A 36 2.508 8.011 4.195 1.00 0.00 H new ATOM 0 HH22 ARG A 36 4.194 8.035 4.721 1.00 0.00 H new ATOM 65 N ILE A 37 -0.329 11.085 -1.257 1.00 0.00 N ATOM 66 CA ILE A 37 -1.664 10.427 -1.280 1.00 0.00 C ATOM 67 C ILE A 37 -1.632 9.277 -2.281 1.00 0.00 C ATOM 68 O ILE A 37 -2.392 8.333 -2.190 1.00 0.00 O ATOM 69 CB ILE A 37 -2.638 11.518 -1.730 1.00 0.00 C ATOM 70 CG1 ILE A 37 -2.658 12.644 -0.694 1.00 0.00 C ATOM 71 CG2 ILE A 37 -4.041 10.926 -1.865 1.00 0.00 C ATOM 72 CD1 ILE A 37 -3.521 13.796 -1.213 1.00 0.00 C ATOM 0 H ILE A 37 -0.340 12.101 -1.352 1.00 0.00 H new ATOM 0 HA ILE A 37 -1.955 10.013 -0.314 1.00 0.00 H new ATOM 0 HB ILE A 37 -2.317 11.915 -2.693 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -3.054 12.276 0.252 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -1.644 12.993 -0.500 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -4.735 11.703 -2.186 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -4.028 10.124 -2.603 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -4.362 10.528 -0.902 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -3.537 14.599 -0.476 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -3.105 14.170 -2.149 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -4.537 13.441 -1.384 1.00 0.00 H new ATOM 84 N TRP A 38 -0.741 9.343 -3.232 1.00 0.00 N ATOM 85 CA TRP A 38 -0.639 8.248 -4.235 1.00 0.00 C ATOM 86 C TRP A 38 -0.100 6.989 -3.556 1.00 0.00 C ATOM 87 O TRP A 38 -0.504 5.884 -3.861 1.00 0.00 O ATOM 88 CB TRP A 38 0.346 8.757 -5.287 1.00 0.00 C ATOM 89 CG TRP A 38 0.398 7.792 -6.430 1.00 0.00 C ATOM 90 CD1 TRP A 38 1.457 7.008 -6.736 1.00 0.00 C ATOM 91 CD2 TRP A 38 -0.630 7.497 -7.420 1.00 0.00 C ATOM 92 NE1 TRP A 38 1.143 6.249 -7.850 1.00 0.00 N ATOM 93 CE2 TRP A 38 -0.131 6.515 -8.308 1.00 0.00 C ATOM 94 CE3 TRP A 38 -1.934 7.980 -7.631 1.00 0.00 C ATOM 95 CZ2 TRP A 38 -0.898 6.030 -9.368 1.00 0.00 C ATOM 96 CZ3 TRP A 38 -2.709 7.493 -8.698 1.00 0.00 C ATOM 97 CH2 TRP A 38 -2.191 6.520 -9.564 1.00 0.00 C ATOM 0 H TRP A 38 -0.079 10.109 -3.357 1.00 0.00 H new ATOM 0 HA TRP A 38 -1.601 7.994 -4.680 1.00 0.00 H new ATOM 0 HB2 TRP A 38 0.040 9.741 -5.642 1.00 0.00 H new ATOM 0 HB3 TRP A 38 1.337 8.871 -4.848 1.00 0.00 H new ATOM 0 HD1 TRP A 38 2.394 6.979 -6.199 1.00 0.00 H new ATOM 0 HE1 TRP A 38 1.776 5.575 -8.280 1.00 0.00 H new ATOM 0 HE3 TRP A 38 -2.342 8.730 -6.969 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 -0.494 5.280 -10.033 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 -3.709 7.871 -8.851 1.00 0.00 H new ATOM 0 HH2 TRP A 38 -2.791 6.150 -10.382 1.00 0.00 H new ATOM 108 N LEU A 39 0.801 7.149 -2.624 1.00 0.00 N ATOM 109 CA LEU A 39 1.355 5.963 -1.915 1.00 0.00 C ATOM 110 C LEU A 39 0.245 5.289 -1.107 1.00 0.00 C ATOM 111 O LEU A 39 0.249 4.092 -0.898 1.00 0.00 O ATOM 112 CB LEU A 39 2.433 6.522 -0.989 1.00 0.00 C ATOM 113 CG LEU A 39 3.184 5.368 -0.324 1.00 0.00 C ATOM 114 CD1 LEU A 39 4.066 4.669 -1.362 1.00 0.00 C ATOM 115 CD2 LEU A 39 4.059 5.911 0.807 1.00 0.00 C ATOM 0 H LEU A 39 1.176 8.049 -2.324 1.00 0.00 H new ATOM 0 HA LEU A 39 1.761 5.215 -2.597 1.00 0.00 H new ATOM 0 HB2 LEU A 39 3.127 7.143 -1.555 1.00 0.00 H new ATOM 0 HB3 LEU A 39 1.980 7.160 -0.230 1.00 0.00 H new ATOM 0 HG LEU A 39 2.467 4.655 0.084 1.00 0.00 H new ATOM 0 HD11 LEU A 39 4.602 3.846 -0.889 1.00 0.00 H new ATOM 0 HD12 LEU A 39 3.442 4.281 -2.167 1.00 0.00 H new ATOM 0 HD13 LEU A 39 4.783 5.382 -1.770 1.00 0.00 H new ATOM 0 HD21 LEU A 39 4.594 5.088 1.280 1.00 0.00 H new ATOM 0 HD22 LEU A 39 4.776 6.624 0.402 1.00 0.00 H new ATOM 0 HD23 LEU A 39 3.431 6.408 1.546 1.00 0.00 H new ATOM 127 N HIS A 40 -0.711 6.056 -0.660 1.00 0.00 N ATOM 128 CA HIS A 40 -1.832 5.471 0.128 1.00 0.00 C ATOM 129 C HIS A 40 -2.679 4.570 -0.771 1.00 0.00 C ATOM 130 O HIS A 40 -3.216 3.569 -0.338 1.00 0.00 O ATOM 131 CB HIS A 40 -2.645 6.672 0.615 1.00 0.00 C ATOM 132 CG HIS A 40 -3.787 6.191 1.469 1.00 0.00 C ATOM 133 ND1 HIS A 40 -3.588 5.608 2.711 1.00 0.00 N ATOM 134 CD2 HIS A 40 -5.146 6.201 1.274 1.00 0.00 C ATOM 135 CE1 HIS A 40 -4.797 5.294 3.211 1.00 0.00 C ATOM 136 NE2 HIS A 40 -5.782 5.634 2.375 1.00 0.00 N ATOM 0 H HIS A 40 -0.764 7.064 -0.807 1.00 0.00 H new ATOM 0 HA HIS A 40 -1.485 4.858 0.960 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -2.009 7.348 1.187 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -3.026 7.236 -0.236 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -5.646 6.590 0.399 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -4.952 4.824 4.171 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -6.784 5.506 2.514 1.00 0.00 H new ATOM 144 N ASN A 41 -2.793 4.914 -2.024 1.00 0.00 N ATOM 145 CA ASN A 41 -3.596 4.076 -2.960 1.00 0.00 C ATOM 146 C ASN A 41 -2.936 2.704 -3.120 1.00 0.00 C ATOM 147 O ASN A 41 -3.600 1.701 -3.291 1.00 0.00 O ATOM 148 CB ASN A 41 -3.581 4.836 -4.287 1.00 0.00 C ATOM 149 CG ASN A 41 -4.306 6.173 -4.119 1.00 0.00 C ATOM 150 OD1 ASN A 41 -5.062 6.354 -3.186 1.00 0.00 O ATOM 151 ND2 ASN A 41 -4.106 7.122 -4.992 1.00 0.00 N ATOM 0 H ASN A 41 -2.364 5.740 -2.441 1.00 0.00 H new ATOM 0 HA ASN A 41 -4.612 3.907 -2.603 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -2.554 5.006 -4.609 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -4.065 4.243 -5.063 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -4.585 8.017 -4.891 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -3.471 6.969 -5.775 1.00 0.00 H new ATOM 158 N LEU A 42 -1.634 2.657 -3.063 1.00 0.00 N ATOM 159 CA LEU A 42 -0.927 1.354 -3.207 1.00 0.00 C ATOM 160 C LEU A 42 -1.448 0.360 -2.166 1.00 0.00 C ATOM 161 O LEU A 42 -1.584 -0.818 -2.430 1.00 0.00 O ATOM 162 CB LEU A 42 0.547 1.671 -2.953 1.00 0.00 C ATOM 163 CG LEU A 42 1.037 2.688 -3.985 1.00 0.00 C ATOM 164 CD1 LEU A 42 2.553 2.853 -3.857 1.00 0.00 C ATOM 165 CD2 LEU A 42 0.695 2.193 -5.392 1.00 0.00 C ATOM 0 H LEU A 42 -1.028 3.466 -2.923 1.00 0.00 H new ATOM 0 HA LEU A 42 -1.082 0.904 -4.188 1.00 0.00 H new ATOM 0 HB2 LEU A 42 0.676 2.068 -1.946 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.142 0.760 -3.015 1.00 0.00 H new ATOM 0 HG LEU A 42 0.550 3.647 -3.809 1.00 0.00 H new ATOM 0 HD11 LEU A 42 2.903 3.578 -4.592 1.00 0.00 H new ATOM 0 HD12 LEU A 42 2.797 3.205 -2.855 1.00 0.00 H new ATOM 0 HD13 LEU A 42 3.040 1.894 -4.033 1.00 0.00 H new ATOM 0 HD21 LEU A 42 1.044 2.918 -6.128 1.00 0.00 H new ATOM 0 HD22 LEU A 42 1.182 1.234 -5.568 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -0.385 2.075 -5.484 1.00 0.00 H new ATOM 177 N GLY A 43 -1.740 0.828 -0.983 1.00 0.00 N ATOM 178 CA GLY A 43 -2.252 -0.088 0.075 1.00 0.00 C ATOM 179 C GLY A 43 -3.477 -0.834 -0.454 1.00 0.00 C ATOM 180 O GLY A 43 -3.668 -2.004 -0.186 1.00 0.00 O ATOM 0 H GLY A 43 -1.646 1.805 -0.704 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -1.477 -0.797 0.365 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -2.515 0.479 0.968 1.00 0.00 H new ATOM 184 N GLN A 44 -4.304 -0.167 -1.208 1.00 0.00 N ATOM 185 CA GLN A 44 -5.517 -0.837 -1.760 1.00 0.00 C ATOM 186 C GLN A 44 -5.107 -2.032 -2.623 1.00 0.00 C ATOM 187 O GLN A 44 -5.831 -3.002 -2.740 1.00 0.00 O ATOM 188 CB GLN A 44 -6.207 0.229 -2.609 1.00 0.00 C ATOM 189 CG GLN A 44 -6.655 1.384 -1.711 1.00 0.00 C ATOM 190 CD GLN A 44 -7.275 2.490 -2.568 1.00 0.00 C ATOM 191 OE1 GLN A 44 -7.085 2.524 -3.768 1.00 0.00 O ATOM 192 NE2 GLN A 44 -8.012 3.403 -1.999 1.00 0.00 N ATOM 0 H GLN A 44 -4.194 0.813 -1.467 1.00 0.00 H new ATOM 0 HA GLN A 44 -6.173 -1.219 -0.978 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -5.526 0.595 -3.377 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -7.067 -0.201 -3.123 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -7.380 1.028 -0.978 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -5.804 1.776 -1.154 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -8.172 3.375 -0.992 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -8.429 4.145 -2.561 1.00 0.00 H new ATOM 201 N HIS A 45 -3.950 -1.975 -3.225 1.00 0.00 N ATOM 202 CA HIS A 45 -3.498 -3.113 -4.073 1.00 0.00 C ATOM 203 C HIS A 45 -3.385 -4.380 -3.223 1.00 0.00 C ATOM 204 O HIS A 45 -3.727 -5.463 -3.655 1.00 0.00 O ATOM 205 CB HIS A 45 -2.126 -2.697 -4.604 1.00 0.00 C ATOM 206 CG HIS A 45 -1.590 -3.777 -5.502 1.00 0.00 C ATOM 207 ND1 HIS A 45 -2.197 -4.107 -6.704 1.00 0.00 N ATOM 208 CD2 HIS A 45 -0.508 -4.615 -5.386 1.00 0.00 C ATOM 209 CE1 HIS A 45 -1.482 -5.103 -7.259 1.00 0.00 C ATOM 210 NE2 HIS A 45 -0.441 -5.451 -6.497 1.00 0.00 N ATOM 0 H HIS A 45 -3.300 -1.191 -3.166 1.00 0.00 H new ATOM 0 HA HIS A 45 -4.194 -3.330 -4.883 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -2.205 -1.759 -5.153 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -1.440 -2.524 -3.775 1.00 0.00 H new ATOM 0 HD2 HIS A 45 0.186 -4.624 -4.558 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -1.721 -5.565 -8.206 1.00 0.00 H new ATOM 0 HE2 HIS A 45 0.253 -6.174 -6.688 1.00 0.00 H new ATOM 218 N ILE A 46 -2.915 -4.249 -2.012 1.00 0.00 N ATOM 219 CA ILE A 46 -2.789 -5.443 -1.130 1.00 0.00 C ATOM 220 C ILE A 46 -4.173 -6.032 -0.858 1.00 0.00 C ATOM 221 O ILE A 46 -4.362 -7.233 -0.854 1.00 0.00 O ATOM 222 CB ILE A 46 -2.166 -4.919 0.164 1.00 0.00 C ATOM 223 CG1 ILE A 46 -0.840 -4.222 -0.150 1.00 0.00 C ATOM 224 CG2 ILE A 46 -1.913 -6.089 1.116 1.00 0.00 C ATOM 225 CD1 ILE A 46 0.002 -5.114 -1.066 1.00 0.00 C ATOM 0 H ILE A 46 -2.613 -3.368 -1.596 1.00 0.00 H new ATOM 0 HA ILE A 46 -2.184 -6.231 -1.579 1.00 0.00 H new ATOM 0 HB ILE A 46 -2.847 -4.208 0.632 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -1.027 -3.262 -0.631 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -0.298 -4.016 0.773 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -1.469 -5.717 2.039 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -2.857 -6.585 1.342 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -1.233 -6.800 0.646 1.00 0.00 H new ATOM 0 HD11 ILE A 46 0.946 -4.618 -1.290 1.00 0.00 H new ATOM 0 HD12 ILE A 46 0.200 -6.063 -0.568 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -0.540 -5.297 -1.994 1.00 0.00 H new ATOM 237 N TYR A 47 -5.142 -5.190 -0.639 1.00 0.00 N ATOM 238 CA TYR A 47 -6.522 -5.687 -0.374 1.00 0.00 C ATOM 239 C TYR A 47 -7.090 -6.338 -1.636 1.00 0.00 C ATOM 240 O TYR A 47 -7.900 -7.241 -1.573 1.00 0.00 O ATOM 241 CB TYR A 47 -7.328 -4.441 -0.004 1.00 0.00 C ATOM 242 CG TYR A 47 -6.833 -3.894 1.314 1.00 0.00 C ATOM 243 CD1 TYR A 47 -7.237 -4.491 2.514 1.00 0.00 C ATOM 244 CD2 TYR A 47 -5.971 -2.791 1.334 1.00 0.00 C ATOM 245 CE1 TYR A 47 -6.778 -3.984 3.736 1.00 0.00 C ATOM 246 CE2 TYR A 47 -5.512 -2.285 2.556 1.00 0.00 C ATOM 247 CZ TYR A 47 -5.915 -2.881 3.758 1.00 0.00 C ATOM 248 OH TYR A 47 -5.462 -2.382 4.961 1.00 0.00 O ATOM 0 H TYR A 47 -5.039 -4.175 -0.632 1.00 0.00 H new ATOM 0 HA TYR A 47 -6.551 -6.437 0.416 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -7.229 -3.686 -0.784 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -8.387 -4.688 0.067 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -7.902 -5.342 2.497 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -5.660 -2.331 0.408 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -7.090 -4.444 4.662 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -4.847 -1.434 2.572 1.00 0.00 H new ATOM 0 HH TYR A 47 -4.872 -1.617 4.796 1.00 0.00 H new