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 Set 1.1: A 41 ASN : amide:sc= -0.0314 K(o=-0.031,f=-1.9!) USER MOD Set 1.2: A 44 GLN : amide:sc= 0 K(o=-0.031,f=-1.3!) USER MOD Single : A 40 HIS : no HD1:sc= 0 X(o=0,f=-0.003) USER MOD Single : A 45 HIS : no HD1:sc= -5.84! C(o=-5.8!,f=-2.4!) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 41 N ARG A 36 2.715 12.009 -0.493 1.00 0.00 N ATOM 42 CA ARG A 36 2.712 10.636 0.086 1.00 0.00 C ATOM 43 C ARG A 36 1.303 10.042 0.020 1.00 0.00 C ATOM 44 O ARG A 36 1.126 8.855 -0.168 1.00 0.00 O ATOM 45 CB ARG A 36 3.157 10.806 1.539 1.00 0.00 C ATOM 46 CG ARG A 36 3.042 9.467 2.274 1.00 0.00 C ATOM 47 CD ARG A 36 3.596 8.341 1.394 1.00 0.00 C ATOM 48 NE ARG A 36 3.486 7.114 2.233 1.00 0.00 N ATOM 49 CZ ARG A 36 2.315 6.598 2.485 1.00 0.00 C ATOM 50 NH1 ARG A 36 1.533 7.152 3.371 1.00 0.00 N ATOM 51 NH2 ARG A 36 1.924 5.527 1.849 1.00 0.00 N ATOM 0 HA ARG A 36 3.371 9.959 -0.458 1.00 0.00 H new ATOM 0 HB2 ARG A 36 4.186 11.164 1.575 1.00 0.00 H new ATOM 0 HB3 ARG A 36 2.540 11.557 2.033 1.00 0.00 H new ATOM 0 HG2 ARG A 36 3.592 9.510 3.214 1.00 0.00 H new ATOM 0 HG3 ARG A 36 2.000 9.267 2.523 1.00 0.00 H new ATOM 0 HD2 ARG A 36 3.024 8.242 0.471 1.00 0.00 H new ATOM 0 HD3 ARG A 36 4.630 8.534 1.109 1.00 0.00 H new ATOM 0 HE ARG A 36 4.327 6.678 2.610 1.00 0.00 H new ATOM 0 HH11 ARG A 36 1.837 7.990 3.867 1.00 0.00 H new ATOM 0 HH12 ARG A 36 0.617 6.747 3.567 1.00 0.00 H new ATOM 0 HH21 ARG A 36 2.534 5.094 1.156 1.00 0.00 H new ATOM 0 HH22 ARG A 36 1.008 5.123 2.046 1.00 0.00 H new ATOM 65 N ILE A 37 0.294 10.859 0.159 1.00 0.00 N ATOM 66 CA ILE A 37 -1.096 10.328 0.086 1.00 0.00 C ATOM 67 C ILE A 37 -1.230 9.455 -1.158 1.00 0.00 C ATOM 68 O ILE A 37 -2.073 8.582 -1.234 1.00 0.00 O ATOM 69 CB ILE A 37 -1.994 11.563 -0.017 1.00 0.00 C ATOM 70 CG1 ILE A 37 -1.851 12.408 1.251 1.00 0.00 C ATOM 71 CG2 ILE A 37 -3.451 11.124 -0.173 1.00 0.00 C ATOM 72 CD1 ILE A 37 -2.656 13.700 1.094 1.00 0.00 C ATOM 0 H ILE A 37 0.371 11.863 0.319 1.00 0.00 H new ATOM 0 HA ILE A 37 -1.363 9.717 0.948 1.00 0.00 H new ATOM 0 HB ILE A 37 -1.697 12.154 -0.883 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -2.206 11.848 2.116 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -0.801 12.640 1.430 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -4.090 12.004 -0.246 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -3.555 10.523 -1.077 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -3.747 10.531 0.693 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -2.555 14.303 1.996 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -2.280 14.261 0.238 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -3.707 13.457 0.935 1.00 0.00 H new ATOM 84 N TRP A 38 -0.391 9.678 -2.131 1.00 0.00 N ATOM 85 CA TRP A 38 -0.452 8.858 -3.370 1.00 0.00 C ATOM 86 C TRP A 38 0.008 7.429 -3.068 1.00 0.00 C ATOM 87 O TRP A 38 -0.521 6.473 -3.600 1.00 0.00 O ATOM 88 CB TRP A 38 0.505 9.538 -4.350 1.00 0.00 C ATOM 89 CG TRP A 38 0.425 8.853 -5.677 1.00 0.00 C ATOM 90 CD1 TRP A 38 -0.590 8.989 -6.560 1.00 0.00 C ATOM 91 CD2 TRP A 38 1.377 7.931 -6.283 1.00 0.00 C ATOM 92 NE1 TRP A 38 -0.322 8.208 -7.671 1.00 0.00 N ATOM 93 CE2 TRP A 38 0.879 7.537 -7.547 1.00 0.00 C ATOM 94 CE3 TRP A 38 2.611 7.403 -5.862 1.00 0.00 C ATOM 95 CZ2 TRP A 38 1.580 6.650 -8.365 1.00 0.00 C ATOM 96 CZ3 TRP A 38 3.320 6.511 -6.683 1.00 0.00 C ATOM 97 CH2 TRP A 38 2.805 6.135 -7.932 1.00 0.00 C ATOM 0 H TRP A 38 0.335 10.394 -2.120 1.00 0.00 H new ATOM 0 HA TRP A 38 -1.461 8.792 -3.777 1.00 0.00 H new ATOM 0 HB2 TRP A 38 0.247 10.592 -4.456 1.00 0.00 H new ATOM 0 HB3 TRP A 38 1.525 9.497 -3.968 1.00 0.00 H new ATOM 0 HD1 TRP A 38 -1.466 9.606 -6.421 1.00 0.00 H new ATOM 0 HE1 TRP A 38 -0.936 8.137 -8.482 1.00 0.00 H new ATOM 0 HE3 TRP A 38 3.016 7.685 -4.901 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 1.179 6.363 -9.326 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 4.267 6.112 -6.351 1.00 0.00 H new ATOM 0 HH2 TRP A 38 3.354 5.448 -8.559 1.00 0.00 H new ATOM 108 N LEU A 39 0.982 7.274 -2.209 1.00 0.00 N ATOM 109 CA LEU A 39 1.455 5.901 -1.873 1.00 0.00 C ATOM 110 C LEU A 39 0.344 5.144 -1.147 1.00 0.00 C ATOM 111 O LEU A 39 0.234 3.937 -1.241 1.00 0.00 O ATOM 112 CB LEU A 39 2.658 6.106 -0.952 1.00 0.00 C ATOM 113 CG LEU A 39 3.689 6.994 -1.651 1.00 0.00 C ATOM 114 CD1 LEU A 39 4.948 7.090 -0.787 1.00 0.00 C ATOM 115 CD2 LEU A 39 4.047 6.388 -3.009 1.00 0.00 C ATOM 0 H LEU A 39 1.466 8.033 -1.730 1.00 0.00 H new ATOM 0 HA LEU A 39 1.722 5.321 -2.756 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.339 6.567 -0.017 1.00 0.00 H new ATOM 0 HB3 LEU A 39 3.103 5.144 -0.698 1.00 0.00 H new ATOM 0 HG LEU A 39 3.272 7.990 -1.797 1.00 0.00 H new ATOM 0 HD11 LEU A 39 5.683 7.723 -1.284 1.00 0.00 H new ATOM 0 HD12 LEU A 39 4.693 7.522 0.181 1.00 0.00 H new ATOM 0 HD13 LEU A 39 5.366 6.094 -0.641 1.00 0.00 H new ATOM 0 HD21 LEU A 39 4.782 7.020 -3.507 1.00 0.00 H new ATOM 0 HD22 LEU A 39 4.465 5.392 -2.864 1.00 0.00 H new ATOM 0 HD23 LEU A 39 3.150 6.319 -3.625 1.00 0.00 H new ATOM 127 N HIS A 40 -0.488 5.849 -0.432 1.00 0.00 N ATOM 128 CA HIS A 40 -1.602 5.178 0.293 1.00 0.00 C ATOM 129 C HIS A 40 -2.498 4.449 -0.708 1.00 0.00 C ATOM 130 O HIS A 40 -3.033 3.394 -0.428 1.00 0.00 O ATOM 131 CB HIS A 40 -2.370 6.310 0.981 1.00 0.00 C ATOM 132 CG HIS A 40 -3.453 5.726 1.847 1.00 0.00 C ATOM 133 ND1 HIS A 40 -3.174 5.029 3.012 1.00 0.00 N ATOM 134 CD2 HIS A 40 -4.821 5.727 1.730 1.00 0.00 C ATOM 135 CE1 HIS A 40 -4.349 4.643 3.545 1.00 0.00 C ATOM 136 NE2 HIS A 40 -5.384 5.043 2.803 1.00 0.00 N ATOM 0 H HIS A 40 -0.444 6.862 -0.319 1.00 0.00 H new ATOM 0 HA HIS A 40 -1.250 4.438 1.012 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -1.690 6.910 1.585 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -2.805 6.975 0.235 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -5.376 6.189 0.927 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -4.442 4.079 4.461 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -6.375 4.882 2.984 1.00 0.00 H new ATOM 144 N ASN A 41 -2.655 5.002 -1.878 1.00 0.00 N ATOM 145 CA ASN A 41 -3.505 4.343 -2.910 1.00 0.00 C ATOM 146 C ASN A 41 -2.922 2.972 -3.257 1.00 0.00 C ATOM 147 O ASN A 41 -3.638 2.041 -3.568 1.00 0.00 O ATOM 148 CB ASN A 41 -3.450 5.273 -4.122 1.00 0.00 C ATOM 149 CG ASN A 41 -4.500 4.842 -5.147 1.00 0.00 C ATOM 150 OD1 ASN A 41 -5.263 3.928 -4.906 1.00 0.00 O ATOM 151 ND2 ASN A 41 -4.574 5.468 -6.291 1.00 0.00 N ATOM 0 H ASN A 41 -2.231 5.884 -2.165 1.00 0.00 H new ATOM 0 HA ASN A 41 -4.528 4.183 -2.571 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -3.631 6.302 -3.812 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -2.457 5.245 -4.570 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -5.272 5.189 -6.981 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -3.934 6.236 -6.495 1.00 0.00 H new ATOM 158 N LEU A 42 -1.625 2.843 -3.198 1.00 0.00 N ATOM 159 CA LEU A 42 -0.988 1.534 -3.517 1.00 0.00 C ATOM 160 C LEU A 42 -1.505 0.459 -2.557 1.00 0.00 C ATOM 161 O LEU A 42 -1.654 -0.691 -2.919 1.00 0.00 O ATOM 162 CB LEU A 42 0.510 1.764 -3.311 1.00 0.00 C ATOM 163 CG LEU A 42 1.278 0.493 -3.680 1.00 0.00 C ATOM 164 CD1 LEU A 42 1.354 0.367 -5.204 1.00 0.00 C ATOM 165 CD2 LEU A 42 2.694 0.570 -3.105 1.00 0.00 C ATOM 0 H LEU A 42 -0.978 3.589 -2.942 1.00 0.00 H new ATOM 0 HA LEU A 42 -1.210 1.195 -4.529 1.00 0.00 H new ATOM 0 HB2 LEU A 42 0.849 2.598 -3.926 1.00 0.00 H new ATOM 0 HB3 LEU A 42 0.708 2.033 -2.273 1.00 0.00 H new ATOM 0 HG LEU A 42 0.764 -0.375 -3.268 1.00 0.00 H new ATOM 0 HD11 LEU A 42 1.901 -0.538 -5.467 1.00 0.00 H new ATOM 0 HD12 LEU A 42 0.346 0.315 -5.615 1.00 0.00 H new ATOM 0 HD13 LEU A 42 1.869 1.235 -5.616 1.00 0.00 H new ATOM 0 HD21 LEU A 42 3.243 -0.335 -3.367 1.00 0.00 H new ATOM 0 HD22 LEU A 42 3.208 1.438 -3.518 1.00 0.00 H new ATOM 0 HD23 LEU A 42 2.642 0.661 -2.020 1.00 0.00 H new ATOM 177 N GLY A 43 -1.785 0.828 -1.337 1.00 0.00 N ATOM 178 CA GLY A 43 -2.295 -0.168 -0.355 1.00 0.00 C ATOM 179 C GLY A 43 -3.565 -0.817 -0.910 1.00 0.00 C ATOM 180 O GLY A 43 -3.920 -1.919 -0.542 1.00 0.00 O ATOM 0 H GLY A 43 -1.682 1.777 -0.978 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -1.538 -0.928 -0.163 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -2.507 0.318 0.597 1.00 0.00 H new ATOM 184 N GLN A 44 -4.249 -0.143 -1.793 1.00 0.00 N ATOM 185 CA GLN A 44 -5.494 -0.722 -2.373 1.00 0.00 C ATOM 186 C GLN A 44 -5.168 -2.012 -3.129 1.00 0.00 C ATOM 187 O GLN A 44 -5.939 -2.952 -3.134 1.00 0.00 O ATOM 188 CB GLN A 44 -6.020 0.346 -3.332 1.00 0.00 C ATOM 189 CG GLN A 44 -7.404 -0.062 -3.841 1.00 0.00 C ATOM 190 CD GLN A 44 -7.926 1.003 -4.808 1.00 0.00 C ATOM 191 OE1 GLN A 44 -7.329 2.051 -4.956 1.00 0.00 O ATOM 192 NE2 GLN A 44 -9.024 0.778 -5.476 1.00 0.00 N ATOM 0 H GLN A 44 -4.000 0.784 -2.138 1.00 0.00 H new ATOM 0 HA GLN A 44 -6.229 -0.977 -1.609 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -6.077 1.309 -2.825 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -5.334 0.467 -4.170 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -7.349 -1.028 -4.343 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -8.092 -0.177 -3.003 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -9.525 -0.102 -5.352 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -9.381 1.482 -6.122 1.00 0.00 H new ATOM 201 N HIS A 45 -4.027 -2.070 -3.762 1.00 0.00 N ATOM 202 CA HIS A 45 -3.654 -3.306 -4.506 1.00 0.00 C ATOM 203 C HIS A 45 -3.663 -4.500 -3.553 1.00 0.00 C ATOM 204 O HIS A 45 -4.053 -5.594 -3.911 1.00 0.00 O ATOM 205 CB HIS A 45 -2.242 -3.045 -5.031 1.00 0.00 C ATOM 206 CG HIS A 45 -2.275 -1.914 -6.021 1.00 0.00 C ATOM 207 ND1 HIS A 45 -3.105 -1.927 -7.132 1.00 0.00 N ATOM 208 CD2 HIS A 45 -1.588 -0.727 -6.080 1.00 0.00 C ATOM 209 CE1 HIS A 45 -2.898 -0.781 -7.805 1.00 0.00 C ATOM 210 NE2 HIS A 45 -1.984 -0.012 -7.208 1.00 0.00 N ATOM 0 H HIS A 45 -3.340 -1.317 -3.796 1.00 0.00 H new ATOM 0 HA HIS A 45 -4.347 -3.533 -5.316 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -1.575 -2.799 -4.205 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -1.846 -3.944 -5.503 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -0.852 -0.398 -5.361 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -3.409 -0.515 -8.718 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -1.648 0.902 -7.512 1.00 0.00 H new ATOM 218 N ILE A 46 -3.245 -4.293 -2.335 1.00 0.00 N ATOM 219 CA ILE A 46 -3.236 -5.410 -1.347 1.00 0.00 C ATOM 220 C ILE A 46 -4.667 -5.877 -1.086 1.00 0.00 C ATOM 221 O ILE A 46 -4.925 -7.046 -0.876 1.00 0.00 O ATOM 222 CB ILE A 46 -2.629 -4.811 -0.079 1.00 0.00 C ATOM 223 CG1 ILE A 46 -1.197 -4.351 -0.362 1.00 0.00 C ATOM 224 CG2 ILE A 46 -2.616 -5.869 1.026 1.00 0.00 C ATOM 225 CD1 ILE A 46 -0.660 -3.588 0.851 1.00 0.00 C ATOM 0 H ILE A 46 -2.909 -3.398 -1.980 1.00 0.00 H new ATOM 0 HA ILE A 46 -2.672 -6.274 -1.697 1.00 0.00 H new ATOM 0 HB ILE A 46 -3.226 -3.957 0.240 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -0.562 -5.211 -0.575 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -1.176 -3.713 -1.245 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -2.183 -5.444 1.932 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -3.636 -6.195 1.230 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -2.019 -6.723 0.705 1.00 0.00 H new ATOM 0 HD11 ILE A 46 0.360 -3.259 0.652 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -1.290 -2.720 1.043 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -0.667 -4.241 1.724 1.00 0.00 H new ATOM 237 N TYR A 47 -5.599 -4.966 -1.099 1.00 0.00 N ATOM 238 CA TYR A 47 -7.021 -5.342 -0.855 1.00 0.00 C ATOM 239 C TYR A 47 -7.506 -6.306 -1.938 1.00 0.00 C ATOM 240 O TYR A 47 -8.322 -7.172 -1.694 1.00 0.00 O ATOM 241 CB TYR A 47 -7.794 -4.024 -0.922 1.00 0.00 C ATOM 242 CG TYR A 47 -9.242 -4.274 -0.577 1.00 0.00 C ATOM 243 CD1 TYR A 47 -9.661 -4.235 0.758 1.00 0.00 C ATOM 244 CD2 TYR A 47 -10.166 -4.544 -1.593 1.00 0.00 C ATOM 245 CE1 TYR A 47 -11.004 -4.468 1.078 1.00 0.00 C ATOM 246 CE2 TYR A 47 -11.509 -4.776 -1.273 1.00 0.00 C ATOM 247 CZ TYR A 47 -11.928 -4.738 0.061 1.00 0.00 C ATOM 248 OH TYR A 47 -13.253 -4.966 0.376 1.00 0.00 O ATOM 0 H TYR A 47 -5.437 -3.973 -1.269 1.00 0.00 H new ATOM 0 HA TYR A 47 -7.158 -5.847 0.101 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -7.363 -3.301 -0.229 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -7.716 -3.594 -1.921 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -8.948 -4.025 1.542 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -9.843 -4.573 -2.623 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -11.327 -4.440 2.108 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -12.222 -4.984 -2.057 1.00 0.00 H new ATOM 0 HH TYR A 47 -13.760 -5.137 -0.445 1.00 0.00 H new