USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 78 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 5 GLN : amide:sc= -0.962 K(o=-2.1,f=-3!) USER MOD Set 1.2: A 10 HIS : no HD1:sc= -1.11 K(o=-2.1,f=0.24) USER MOD Single : A 9 HIS : no HE2:sc= -4.48! C(o=-4.5!,f=-7.3!) USER MOD ----------------------------------------------------------------- ATOM 22 N CYS A 2 -3.802 4.553 0.026 1.00 0.00 N ATOM 23 CA CYS A 2 -2.789 3.585 0.531 1.00 0.00 C ATOM 24 C CYS A 2 -1.656 3.420 -0.480 1.00 0.00 C ATOM 25 O CYS A 2 -1.821 2.835 -1.534 1.00 0.00 O ATOM 26 CB CYS A 2 -3.539 2.271 0.701 1.00 0.00 C ATOM 27 SG CYS A 2 -4.278 1.794 -0.881 1.00 0.00 S ATOM 0 HA CYS A 2 -2.337 3.922 1.464 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.859 1.493 1.047 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -4.314 2.377 1.460 1.00 0.00 H new ATOM 32 N VAL A 3 -0.505 3.929 -0.158 1.00 0.00 N ATOM 33 CA VAL A 3 0.658 3.808 -1.084 1.00 0.00 C ATOM 34 C VAL A 3 1.915 3.443 -0.299 1.00 0.00 C ATOM 35 O VAL A 3 3.005 3.386 -0.831 1.00 0.00 O ATOM 36 CB VAL A 3 0.771 5.193 -1.733 1.00 0.00 C ATOM 37 CG1 VAL A 3 2.240 5.610 -1.895 1.00 0.00 C ATOM 38 CG2 VAL A 3 0.104 5.161 -3.111 1.00 0.00 C ATOM 0 H VAL A 3 -0.315 4.427 0.711 1.00 0.00 H new ATOM 0 HA VAL A 3 0.534 3.025 -1.832 1.00 0.00 H new ATOM 0 HB VAL A 3 0.275 5.917 -1.087 1.00 0.00 H new ATOM 0 HG11 VAL A 3 2.290 6.596 -2.358 1.00 0.00 H new ATOM 0 HG12 VAL A 3 2.719 5.644 -0.916 1.00 0.00 H new ATOM 0 HG13 VAL A 3 2.756 4.887 -2.526 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.182 6.144 -3.576 1.00 0.00 H new ATOM 0 HG22 VAL A 3 0.602 4.422 -3.739 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -0.947 4.894 -3.000 1.00 0.00 H new ATOM 48 N VAL A 4 1.757 3.196 0.956 1.00 0.00 N ATOM 49 CA VAL A 4 2.933 2.830 1.797 1.00 0.00 C ATOM 50 C VAL A 4 3.498 1.486 1.350 1.00 0.00 C ATOM 51 O VAL A 4 2.829 0.683 0.728 1.00 0.00 O ATOM 52 CB VAL A 4 2.434 2.761 3.248 1.00 0.00 C ATOM 53 CG1 VAL A 4 1.036 2.142 3.308 1.00 0.00 C ATOM 54 CG2 VAL A 4 3.393 1.911 4.091 1.00 0.00 C ATOM 0 H VAL A 4 0.864 3.229 1.448 1.00 0.00 H new ATOM 0 HA VAL A 4 3.734 3.564 1.703 1.00 0.00 H new ATOM 0 HB VAL A 4 2.394 3.776 3.643 1.00 0.00 H new ATOM 0 HG11 VAL A 4 0.700 2.102 4.344 1.00 0.00 H new ATOM 0 HG12 VAL A 4 0.344 2.750 2.725 1.00 0.00 H new ATOM 0 HG13 VAL A 4 1.067 1.133 2.897 1.00 0.00 H new ATOM 0 HG21 VAL A 4 3.032 1.867 5.119 1.00 0.00 H new ATOM 0 HG22 VAL A 4 3.442 0.903 3.680 1.00 0.00 H new ATOM 0 HG23 VAL A 4 4.387 2.359 4.074 1.00 0.00 H new ATOM 64 N GLN A 5 4.732 1.248 1.664 1.00 0.00 N ATOM 65 CA GLN A 5 5.378 -0.030 1.267 1.00 0.00 C ATOM 66 C GLN A 5 5.196 -0.281 -0.225 1.00 0.00 C ATOM 67 O GLN A 5 4.181 -0.771 -0.671 1.00 0.00 O ATOM 68 CB GLN A 5 4.670 -1.109 2.064 1.00 0.00 C ATOM 69 CG GLN A 5 5.278 -1.189 3.464 1.00 0.00 C ATOM 70 CD GLN A 5 4.273 -1.823 4.423 1.00 0.00 C ATOM 71 OE1 GLN A 5 3.116 -1.982 4.090 1.00 0.00 O ATOM 72 NE2 GLN A 5 4.671 -2.194 5.608 1.00 0.00 N ATOM 0 H GLN A 5 5.330 1.889 2.185 1.00 0.00 H new ATOM 0 HA GLN A 5 6.450 -0.013 1.463 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.605 -0.887 2.130 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.765 -2.070 1.559 1.00 0.00 H new ATOM 0 HG2 GLN A 5 6.195 -1.778 3.440 1.00 0.00 H new ATOM 0 HG3 GLN A 5 5.549 -0.192 3.812 1.00 0.00 H new ATOM 0 HE21 GLN A 5 5.643 -2.059 5.885 1.00 0.00 H new ATOM 0 HE22 GLN A 5 4.010 -2.619 6.258 1.00 0.00 H new ATOM 81 N ASP A 6 6.187 0.047 -0.990 1.00 0.00 N ATOM 82 CA ASP A 6 6.112 -0.169 -2.466 1.00 0.00 C ATOM 83 C ASP A 6 6.337 -1.645 -2.785 1.00 0.00 C ATOM 84 O ASP A 6 5.959 -2.140 -3.829 1.00 0.00 O ATOM 85 CB ASP A 6 7.250 0.665 -3.039 1.00 0.00 C ATOM 86 CG ASP A 6 6.695 1.684 -4.036 1.00 0.00 C ATOM 87 OD1 ASP A 6 6.280 2.745 -3.601 1.00 0.00 O ATOM 88 OD2 ASP A 6 6.694 1.385 -5.220 1.00 0.00 O ATOM 0 H ASP A 6 7.059 0.461 -0.660 1.00 0.00 H new ATOM 0 HA ASP A 6 5.143 0.112 -2.879 1.00 0.00 H new ATOM 0 HB2 ASP A 6 7.777 1.179 -2.235 1.00 0.00 H new ATOM 0 HB3 ASP A 6 7.975 0.018 -3.532 1.00 0.00 H new ATOM 93 N TRP A 7 6.957 -2.347 -1.882 1.00 0.00 N ATOM 94 CA TRP A 7 7.227 -3.797 -2.100 1.00 0.00 C ATOM 95 C TRP A 7 6.380 -4.627 -1.141 1.00 0.00 C ATOM 96 O TRP A 7 6.198 -5.816 -1.316 1.00 0.00 O ATOM 97 CB TRP A 7 8.717 -3.987 -1.793 1.00 0.00 C ATOM 98 CG TRP A 7 9.119 -3.143 -0.620 1.00 0.00 C ATOM 99 CD1 TRP A 7 9.920 -2.058 -0.690 1.00 0.00 C ATOM 100 CD2 TRP A 7 8.753 -3.287 0.786 1.00 0.00 C ATOM 101 NE1 TRP A 7 10.071 -1.525 0.577 1.00 0.00 N ATOM 102 CE2 TRP A 7 9.373 -2.249 1.521 1.00 0.00 C ATOM 103 CE3 TRP A 7 7.956 -4.206 1.486 1.00 0.00 C ATOM 104 CZ2 TRP A 7 9.205 -2.128 2.901 1.00 0.00 C ATOM 105 CZ3 TRP A 7 7.783 -4.090 2.876 1.00 0.00 C ATOM 106 CH2 TRP A 7 8.407 -3.052 3.582 1.00 0.00 C ATOM 0 H TRP A 7 7.292 -1.977 -0.993 1.00 0.00 H new ATOM 0 HA TRP A 7 6.982 -4.113 -3.114 1.00 0.00 H new ATOM 0 HB2 TRP A 7 8.921 -5.037 -1.581 1.00 0.00 H new ATOM 0 HB3 TRP A 7 9.312 -3.717 -2.665 1.00 0.00 H new ATOM 0 HD1 TRP A 7 10.370 -1.669 -1.591 1.00 0.00 H new ATOM 0 HE1 TRP A 7 10.630 -0.698 0.788 1.00 0.00 H new ATOM 0 HE3 TRP A 7 7.471 -5.010 0.952 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 9.688 -1.326 3.439 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 7.167 -4.804 3.402 1.00 0.00 H new ATOM 0 HH2 TRP A 7 8.271 -2.966 4.650 1.00 0.00 H new ATOM 117 N GLY A 8 5.869 -4.002 -0.121 1.00 0.00 N ATOM 118 CA GLY A 8 5.040 -4.736 0.871 1.00 0.00 C ATOM 119 C GLY A 8 3.572 -4.352 0.687 1.00 0.00 C ATOM 120 O GLY A 8 2.982 -3.693 1.520 1.00 0.00 O ATOM 0 H GLY A 8 5.991 -3.007 0.070 1.00 0.00 H new ATOM 0 HA2 GLY A 8 5.165 -5.811 0.742 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.366 -4.496 1.883 1.00 0.00 H new ATOM 124 N HIS A 9 2.984 -4.749 -0.408 1.00 0.00 N ATOM 125 CA HIS A 9 1.554 -4.401 -0.663 1.00 0.00 C ATOM 126 C HIS A 9 0.622 -5.504 -0.146 1.00 0.00 C ATOM 127 O HIS A 9 0.962 -6.672 -0.150 1.00 0.00 O ATOM 128 CB HIS A 9 1.450 -4.287 -2.184 1.00 0.00 C ATOM 129 CG HIS A 9 1.920 -2.929 -2.619 1.00 0.00 C ATOM 130 ND1 HIS A 9 1.109 -2.058 -3.329 1.00 0.00 N ATOM 131 CD2 HIS A 9 3.115 -2.276 -2.449 1.00 0.00 C ATOM 132 CE1 HIS A 9 1.821 -0.939 -3.558 1.00 0.00 C ATOM 133 NE2 HIS A 9 3.050 -1.019 -3.043 1.00 0.00 N ATOM 0 H HIS A 9 3.432 -5.301 -1.140 1.00 0.00 H new ATOM 0 HA HIS A 9 1.259 -3.483 -0.154 1.00 0.00 H new ATOM 0 HB2 HIS A 9 2.052 -5.061 -2.659 1.00 0.00 H new ATOM 0 HB3 HIS A 9 0.419 -4.445 -2.501 1.00 0.00 H new ATOM 0 HD1 HIS A 9 0.148 -2.233 -3.624 1.00 0.00 H new ATOM 0 HD2 HIS A 9 3.975 -2.677 -1.933 1.00 0.00 H new ATOM 0 HE1 HIS A 9 1.444 -0.080 -4.094 1.00 0.00 H new ATOM 141 N HIS A 10 -0.554 -5.143 0.294 1.00 0.00 N ATOM 142 CA HIS A 10 -1.510 -6.173 0.809 1.00 0.00 C ATOM 143 C HIS A 10 -2.715 -6.282 -0.130 1.00 0.00 C ATOM 144 O HIS A 10 -2.832 -7.213 -0.901 1.00 0.00 O ATOM 145 CB HIS A 10 -1.973 -5.703 2.203 1.00 0.00 C ATOM 146 CG HIS A 10 -1.187 -4.499 2.663 1.00 0.00 C ATOM 147 ND1 HIS A 10 0.028 -4.618 3.317 1.00 0.00 N ATOM 148 CD2 HIS A 10 -1.426 -3.151 2.558 1.00 0.00 C ATOM 149 CE1 HIS A 10 0.473 -3.376 3.576 1.00 0.00 C ATOM 150 NE2 HIS A 10 -0.376 -2.443 3.135 1.00 0.00 N ATOM 0 H HIS A 10 -0.896 -4.182 0.320 1.00 0.00 H new ATOM 0 HA HIS A 10 -1.034 -7.152 0.866 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -3.035 -5.457 2.173 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -1.854 -6.514 2.921 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -2.297 -2.708 2.098 1.00 0.00 H new ATOM 0 HE1 HIS A 10 1.404 -3.159 4.079 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -0.276 -1.430 3.206 1.00 0.00 H new ATOM 158 N ARG A 11 -3.611 -5.338 -0.061 1.00 0.00 N ATOM 159 CA ARG A 11 -4.817 -5.380 -0.940 1.00 0.00 C ATOM 160 C ARG A 11 -5.704 -4.162 -0.678 1.00 0.00 C ATOM 161 O ARG A 11 -6.595 -4.201 0.148 1.00 0.00 O ATOM 162 CB ARG A 11 -5.553 -6.659 -0.541 1.00 0.00 C ATOM 163 CG ARG A 11 -5.800 -6.647 0.968 1.00 0.00 C ATOM 164 CD ARG A 11 -5.009 -7.782 1.624 1.00 0.00 C ATOM 165 NE ARG A 11 -6.018 -8.555 2.404 1.00 0.00 N ATOM 166 CZ ARG A 11 -6.087 -9.853 2.279 1.00 0.00 C ATOM 167 NH1 ARG A 11 -6.488 -10.379 1.153 1.00 0.00 N ATOM 168 NH2 ARG A 11 -5.758 -10.625 3.279 1.00 0.00 N ATOM 0 H ARG A 11 -3.562 -4.536 0.567 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.554 -5.367 -1.998 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.500 -6.730 -1.076 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -4.964 -7.533 -0.818 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -5.498 -5.688 1.389 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -6.864 -6.764 1.174 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.524 -8.409 0.876 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.223 -7.393 2.272 1.00 0.00 H new ATOM 0 HE ARG A 11 -6.655 -8.069 3.036 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -6.747 -9.776 0.372 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -6.542 -11.393 1.054 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -5.447 -10.214 4.159 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -5.812 -11.639 3.180 1.00 0.00 H new ATOM 182 N CYS A 12 -5.477 -3.085 -1.372 1.00 0.00 N ATOM 183 CA CYS A 12 -6.318 -1.874 -1.155 1.00 0.00 C ATOM 184 C CYS A 12 -7.711 -2.099 -1.746 1.00 0.00 C ATOM 185 O CYS A 12 -8.579 -2.665 -1.110 1.00 0.00 O ATOM 186 CB CYS A 12 -5.584 -0.750 -1.886 1.00 0.00 C ATOM 187 SG CYS A 12 -4.165 -0.222 -0.892 1.00 0.00 S ATOM 0 H CYS A 12 -4.748 -2.989 -2.079 1.00 0.00 H new ATOM 0 HA CYS A 12 -6.458 -1.640 -0.100 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -5.250 -1.094 -2.865 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -6.257 0.090 -2.056 1.00 0.00 H new