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= -0.023 K(o=-0.023,f=-1.5!) USER MOD Single : A 44 GLN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD Single : A 45 HIS : no HD1:sc= -1.03 K(o=-1,f=-0.17) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 41 N ARG A 36 2.341 12.055 -0.217 1.00 0.00 N ATOM 42 CA ARG A 36 2.279 10.690 0.379 1.00 0.00 C ATOM 43 C ARG A 36 0.916 10.054 0.103 1.00 0.00 C ATOM 44 O ARG A 36 0.799 8.851 -0.027 1.00 0.00 O ATOM 45 CB ARG A 36 2.487 10.887 1.881 1.00 0.00 C ATOM 46 CG ARG A 36 2.399 9.532 2.593 1.00 0.00 C ATOM 47 CD ARG A 36 3.155 8.471 1.785 1.00 0.00 C ATOM 48 NE ARG A 36 2.951 7.200 2.533 1.00 0.00 N ATOM 49 CZ ARG A 36 3.964 6.610 3.107 1.00 0.00 C ATOM 50 NH1 ARG A 36 4.715 7.273 3.943 1.00 0.00 N ATOM 51 NH2 ARG A 36 4.227 5.361 2.840 1.00 0.00 N ATOM 0 HA ARG A 36 3.032 10.026 -0.045 1.00 0.00 H new ATOM 0 HB2 ARG A 36 3.459 11.345 2.067 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.733 11.567 2.277 1.00 0.00 H new ATOM 0 HG2 ARG A 36 2.822 9.609 3.595 1.00 0.00 H new ATOM 0 HG3 ARG A 36 1.356 9.239 2.709 1.00 0.00 H new ATOM 0 HD2 ARG A 36 2.767 8.398 0.769 1.00 0.00 H new ATOM 0 HD3 ARG A 36 4.214 8.716 1.705 1.00 0.00 H new ATOM 0 HE ARG A 36 2.019 6.790 2.597 1.00 0.00 H new ATOM 0 HH11 ARG A 36 4.510 8.251 4.147 1.00 0.00 H new ATOM 0 HH12 ARG A 36 5.507 6.813 4.392 1.00 0.00 H new ATOM 0 HH21 ARG A 36 3.641 4.846 2.183 1.00 0.00 H new ATOM 0 HH22 ARG A 36 5.018 4.899 3.288 1.00 0.00 H new ATOM 65 N ILE A 37 -0.114 10.848 -0.001 1.00 0.00 N ATOM 66 CA ILE A 37 -1.459 10.274 -0.283 1.00 0.00 C ATOM 67 C ILE A 37 -1.361 9.344 -1.491 1.00 0.00 C ATOM 68 O ILE A 37 -2.171 8.458 -1.678 1.00 0.00 O ATOM 69 CB ILE A 37 -2.352 11.477 -0.592 1.00 0.00 C ATOM 70 CG1 ILE A 37 -2.450 12.372 0.645 1.00 0.00 C ATOM 71 CG2 ILE A 37 -3.749 10.991 -0.980 1.00 0.00 C ATOM 72 CD1 ILE A 37 -3.281 13.614 0.310 1.00 0.00 C ATOM 0 H ILE A 37 -0.083 11.863 0.096 1.00 0.00 H new ATOM 0 HA ILE A 37 -1.856 9.691 0.548 1.00 0.00 H new ATOM 0 HB ILE A 37 -1.922 12.044 -1.418 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -2.910 11.825 1.468 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -1.453 12.666 0.975 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -4.385 11.849 -1.200 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -3.681 10.354 -1.862 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -4.179 10.423 -0.155 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -3.352 14.253 1.190 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -2.802 14.164 -0.500 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -4.281 13.310 0.001 1.00 0.00 H new ATOM 84 N TRP A 38 -0.361 9.538 -2.306 1.00 0.00 N ATOM 85 CA TRP A 38 -0.189 8.665 -3.500 1.00 0.00 C ATOM 86 C TRP A 38 0.255 7.267 -3.060 1.00 0.00 C ATOM 87 O TRP A 38 -0.139 6.271 -3.634 1.00 0.00 O ATOM 88 CB TRP A 38 0.904 9.342 -4.328 1.00 0.00 C ATOM 89 CG TRP A 38 1.023 8.656 -5.650 1.00 0.00 C ATOM 90 CD1 TRP A 38 2.053 7.861 -6.022 1.00 0.00 C ATOM 91 CD2 TRP A 38 0.104 8.690 -6.779 1.00 0.00 C ATOM 92 NE1 TRP A 38 1.822 7.404 -7.307 1.00 0.00 N ATOM 93 CE2 TRP A 38 0.634 7.887 -7.816 1.00 0.00 C ATOM 94 CE3 TRP A 38 -1.127 9.333 -7.002 1.00 0.00 C ATOM 95 CZ2 TRP A 38 -0.033 7.728 -9.032 1.00 0.00 C ATOM 96 CZ3 TRP A 38 -1.801 9.175 -8.225 1.00 0.00 C ATOM 97 CH2 TRP A 38 -1.255 8.374 -9.237 1.00 0.00 C ATOM 0 H TRP A 38 0.346 10.265 -2.196 1.00 0.00 H new ATOM 0 HA TRP A 38 -1.111 8.545 -4.068 1.00 0.00 H new ATOM 0 HB2 TRP A 38 0.665 10.396 -4.473 1.00 0.00 H new ATOM 0 HB3 TRP A 38 1.855 9.301 -3.798 1.00 0.00 H new ATOM 0 HD1 TRP A 38 2.914 7.622 -5.415 1.00 0.00 H new ATOM 0 HE1 TRP A 38 2.453 6.785 -7.816 1.00 0.00 H new ATOM 0 HE3 TRP A 38 -1.557 9.952 -6.228 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 0.392 7.110 -9.809 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 -2.745 9.674 -8.386 1.00 0.00 H new ATOM 0 HH2 TRP A 38 -1.778 8.256 -10.174 1.00 0.00 H new ATOM 108 N LEU A 39 1.070 7.185 -2.042 1.00 0.00 N ATOM 109 CA LEU A 39 1.533 5.851 -1.563 1.00 0.00 C ATOM 110 C LEU A 39 0.369 5.099 -0.912 1.00 0.00 C ATOM 111 O LEU A 39 0.316 3.886 -0.923 1.00 0.00 O ATOM 112 CB LEU A 39 2.619 6.155 -0.531 1.00 0.00 C ATOM 113 CG LEU A 39 3.681 7.060 -1.160 1.00 0.00 C ATOM 114 CD1 LEU A 39 4.831 7.261 -0.170 1.00 0.00 C ATOM 115 CD2 LEU A 39 4.216 6.408 -2.436 1.00 0.00 C ATOM 0 H LEU A 39 1.434 7.983 -1.522 1.00 0.00 H new ATOM 0 HA LEU A 39 1.908 5.225 -2.373 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.181 6.641 0.341 1.00 0.00 H new ATOM 0 HB3 LEU A 39 3.075 5.228 -0.183 1.00 0.00 H new ATOM 0 HG LEU A 39 3.237 8.025 -1.403 1.00 0.00 H new ATOM 0 HD11 LEU A 39 5.588 7.905 -0.617 1.00 0.00 H new ATOM 0 HD12 LEU A 39 4.451 7.725 0.740 1.00 0.00 H new ATOM 0 HD13 LEU A 39 5.275 6.296 0.073 1.00 0.00 H new ATOM 0 HD21 LEU A 39 4.972 7.052 -2.884 1.00 0.00 H new ATOM 0 HD22 LEU A 39 4.660 5.443 -2.193 1.00 0.00 H new ATOM 0 HD23 LEU A 39 3.398 6.264 -3.142 1.00 0.00 H new ATOM 127 N HIS A 40 -0.564 5.816 -0.349 1.00 0.00 N ATOM 128 CA HIS A 40 -1.728 5.149 0.299 1.00 0.00 C ATOM 129 C HIS A 40 -2.592 4.462 -0.759 1.00 0.00 C ATOM 130 O HIS A 40 -3.161 3.415 -0.528 1.00 0.00 O ATOM 131 CB HIS A 40 -2.504 6.278 0.981 1.00 0.00 C ATOM 132 CG HIS A 40 -3.676 5.705 1.731 1.00 0.00 C ATOM 133 ND1 HIS A 40 -3.520 4.971 2.897 1.00 0.00 N ATOM 134 CD2 HIS A 40 -5.028 5.755 1.497 1.00 0.00 C ATOM 135 CE1 HIS A 40 -4.747 4.612 3.316 1.00 0.00 C ATOM 136 NE2 HIS A 40 -5.703 5.066 2.500 1.00 0.00 N ATOM 0 H HIS A 40 -0.571 6.835 -0.310 1.00 0.00 H new ATOM 0 HA HIS A 40 -1.424 4.381 1.010 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -1.851 6.820 1.666 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -2.851 6.995 0.237 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -5.497 6.253 0.661 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -4.936 4.028 4.204 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -6.710 4.936 2.592 1.00 0.00 H new ATOM 144 N ASN A 41 -2.686 5.043 -1.922 1.00 0.00 N ATOM 145 CA ASN A 41 -3.505 4.425 -3.003 1.00 0.00 C ATOM 146 C ASN A 41 -2.943 3.047 -3.357 1.00 0.00 C ATOM 147 O ASN A 41 -3.673 2.133 -3.688 1.00 0.00 O ATOM 148 CB ASN A 41 -3.378 5.380 -4.191 1.00 0.00 C ATOM 149 CG ASN A 41 -4.011 6.726 -3.831 1.00 0.00 C ATOM 150 OD1 ASN A 41 -4.793 6.814 -2.905 1.00 0.00 O ATOM 151 ND2 ASN A 41 -3.702 7.786 -4.527 1.00 0.00 N ATOM 0 H ASN A 41 -2.230 5.921 -2.172 1.00 0.00 H new ATOM 0 HA ASN A 41 -4.545 4.281 -2.709 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -2.328 5.517 -4.451 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -3.870 4.957 -5.066 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -4.117 8.688 -4.294 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -3.046 7.712 -5.304 1.00 0.00 H new ATOM 158 N LEU A 42 -1.650 2.890 -3.285 1.00 0.00 N ATOM 159 CA LEU A 42 -1.039 1.570 -3.611 1.00 0.00 C ATOM 160 C LEU A 42 -1.540 0.505 -2.632 1.00 0.00 C ATOM 161 O LEU A 42 -1.701 -0.647 -2.982 1.00 0.00 O ATOM 162 CB LEU A 42 0.468 1.782 -3.450 1.00 0.00 C ATOM 163 CG LEU A 42 0.928 2.911 -4.376 1.00 0.00 C ATOM 164 CD1 LEU A 42 2.451 3.034 -4.314 1.00 0.00 C ATOM 165 CD2 LEU A 42 0.499 2.599 -5.811 1.00 0.00 C ATOM 0 H LEU A 42 -0.990 3.619 -3.014 1.00 0.00 H new ATOM 0 HA LEU A 42 -1.297 1.228 -4.613 1.00 0.00 H new ATOM 0 HB2 LEU A 42 0.702 2.029 -2.414 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.003 0.862 -3.687 1.00 0.00 H new ATOM 0 HG LEU A 42 0.475 3.850 -4.057 1.00 0.00 H new ATOM 0 HD11 LEU A 42 2.778 3.838 -4.973 1.00 0.00 H new ATOM 0 HD12 LEU A 42 2.757 3.256 -3.292 1.00 0.00 H new ATOM 0 HD13 LEU A 42 2.905 2.096 -4.633 1.00 0.00 H new ATOM 0 HD21 LEU A 42 0.826 3.402 -6.471 1.00 0.00 H new ATOM 0 HD22 LEU A 42 0.952 1.660 -6.130 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -0.587 2.512 -5.855 1.00 0.00 H new ATOM 177 N GLY A 43 -1.790 0.885 -1.409 1.00 0.00 N ATOM 178 CA GLY A 43 -2.282 -0.103 -0.408 1.00 0.00 C ATOM 179 C GLY A 43 -3.578 -0.740 -0.913 1.00 0.00 C ATOM 180 O GLY A 43 -3.914 -1.852 -0.556 1.00 0.00 O ATOM 0 H GLY A 43 -1.675 1.836 -1.060 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -1.528 -0.872 -0.240 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -2.455 0.389 0.549 1.00 0.00 H new ATOM 184 N GLN A 44 -4.308 -0.045 -1.742 1.00 0.00 N ATOM 185 CA GLN A 44 -5.581 -0.612 -2.271 1.00 0.00 C ATOM 186 C GLN A 44 -5.298 -1.880 -3.081 1.00 0.00 C ATOM 187 O GLN A 44 -6.049 -2.835 -3.039 1.00 0.00 O ATOM 188 CB GLN A 44 -6.160 0.481 -3.168 1.00 0.00 C ATOM 189 CG GLN A 44 -7.584 0.101 -3.581 1.00 0.00 C ATOM 190 CD GLN A 44 -8.185 1.222 -4.432 1.00 0.00 C ATOM 191 OE1 GLN A 44 -7.602 2.280 -4.565 1.00 0.00 O ATOM 192 NE2 GLN A 44 -9.336 1.035 -5.018 1.00 0.00 N ATOM 0 H GLN A 44 -4.078 0.891 -2.076 1.00 0.00 H new ATOM 0 HA GLN A 44 -6.271 -0.892 -1.475 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -6.165 1.435 -2.640 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -5.536 0.609 -4.052 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -7.574 -0.832 -4.144 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -8.198 -0.067 -2.696 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -9.826 0.148 -4.907 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -9.745 1.776 -5.587 1.00 0.00 H new ATOM 201 N HIS A 45 -4.218 -1.901 -3.814 1.00 0.00 N ATOM 202 CA HIS A 45 -3.891 -3.112 -4.618 1.00 0.00 C ATOM 203 C HIS A 45 -3.795 -4.330 -3.698 1.00 0.00 C ATOM 204 O HIS A 45 -4.190 -5.424 -4.050 1.00 0.00 O ATOM 205 CB HIS A 45 -2.534 -2.815 -5.260 1.00 0.00 C ATOM 206 CG HIS A 45 -2.688 -1.711 -6.270 1.00 0.00 C ATOM 207 ND1 HIS A 45 -3.637 -1.760 -7.281 1.00 0.00 N ATOM 208 CD2 HIS A 45 -2.025 -0.520 -6.436 1.00 0.00 C ATOM 209 CE1 HIS A 45 -3.518 -0.632 -8.003 1.00 0.00 C ATOM 210 NE2 HIS A 45 -2.550 0.159 -7.531 1.00 0.00 N ATOM 0 H HIS A 45 -3.550 -1.134 -3.891 1.00 0.00 H new ATOM 0 HA HIS A 45 -4.650 -3.331 -5.369 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -1.814 -2.525 -4.495 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -2.144 -3.711 -5.742 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -1.219 -0.164 -5.812 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -4.130 -0.394 -8.860 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -2.259 1.066 -7.895 1.00 0.00 H new ATOM 218 N ILE A 46 -3.280 -4.143 -2.513 1.00 0.00 N ATOM 219 CA ILE A 46 -3.165 -5.283 -1.560 1.00 0.00 C ATOM 220 C ILE A 46 -4.559 -5.786 -1.182 1.00 0.00 C ATOM 221 O ILE A 46 -4.771 -6.962 -0.961 1.00 0.00 O ATOM 222 CB ILE A 46 -2.455 -4.704 -0.335 1.00 0.00 C ATOM 223 CG1 ILE A 46 -1.046 -4.254 -0.725 1.00 0.00 C ATOM 224 CG2 ILE A 46 -2.367 -5.773 0.755 1.00 0.00 C ATOM 225 CD1 ILE A 46 -0.400 -3.524 0.454 1.00 0.00 C ATOM 0 H ILE A 46 -2.934 -3.249 -2.164 1.00 0.00 H new ATOM 0 HA ILE A 46 -2.621 -6.127 -1.983 1.00 0.00 H new ATOM 0 HB ILE A 46 -3.017 -3.848 0.040 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -0.442 -5.116 -1.008 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -1.090 -3.597 -1.594 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -1.861 -5.361 1.628 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -3.371 -6.092 1.034 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -1.806 -6.629 0.381 1.00 0.00 H new ATOM 0 HD11 ILE A 46 0.604 -3.203 0.177 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -1.000 -2.653 0.716 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -0.343 -4.196 1.311 1.00 0.00 H new ATOM 237 N TYR A 47 -5.510 -4.898 -1.109 1.00 0.00 N ATOM 238 CA TYR A 47 -6.896 -5.308 -0.748 1.00 0.00 C ATOM 239 C TYR A 47 -7.431 -6.321 -1.761 1.00 0.00 C ATOM 240 O TYR A 47 -8.212 -7.193 -1.431 1.00 0.00 O ATOM 241 CB TYR A 47 -7.713 -4.015 -0.798 1.00 0.00 C ATOM 242 CG TYR A 47 -9.130 -4.298 -0.362 1.00 0.00 C ATOM 243 CD1 TYR A 47 -9.468 -4.246 0.996 1.00 0.00 C ATOM 244 CD2 TYR A 47 -10.106 -4.613 -1.316 1.00 0.00 C ATOM 245 CE1 TYR A 47 -10.782 -4.508 1.400 1.00 0.00 C ATOM 246 CE2 TYR A 47 -11.420 -4.876 -0.910 1.00 0.00 C ATOM 247 CZ TYR A 47 -11.758 -4.823 0.447 1.00 0.00 C ATOM 248 OH TYR A 47 -13.053 -5.080 0.846 1.00 0.00 O ATOM 0 H TYR A 47 -5.387 -3.901 -1.285 1.00 0.00 H new ATOM 0 HA TYR A 47 -6.945 -5.786 0.230 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -7.264 -3.263 -0.148 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -7.707 -3.607 -1.809 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -8.715 -4.004 1.731 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -9.845 -4.653 -2.363 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -11.043 -4.467 2.447 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -12.173 -5.120 -1.645 1.00 0.00 H new ATOM 0 HH TYR A 47 -13.604 -5.280 0.060 1.00 0.00 H new