USER MOD reduce.3.24.130724 H: found=0, std=0, add=73, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 73 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 7 ASN : amide:sc= 0.483 K(o=0.61,f=-7.4!) USER MOD Set 1.2: A 8 LYS NZ :NH3+ 156:sc= 0.129 (180deg=0) USER MOD Single : A 3 HIS : no HD1:sc= -0.219 X(o=-0.22,f=-0.51) USER MOD ----------------------------------------------------------------- ATOM 7 N CYS A 2 8.867 1.576 -10.382 1.00 0.00 N ATOM 8 CA CYS A 2 7.519 1.670 -9.815 1.00 0.00 C ATOM 9 C CYS A 2 6.438 1.852 -10.892 1.00 0.00 C ATOM 10 O CYS A 2 6.702 2.393 -11.965 1.00 0.00 O ATOM 11 CB CYS A 2 7.481 2.779 -8.753 1.00 0.00 C ATOM 12 SG CYS A 2 8.639 2.568 -7.369 1.00 0.00 S ATOM 0 HA CYS A 2 7.285 0.722 -9.331 1.00 0.00 H new ATOM 0 HB2 CYS A 2 7.691 3.732 -9.239 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.469 2.841 -8.352 1.00 0.00 H new ATOM 17 N HIS A 3 5.241 1.326 -10.614 1.00 0.00 N ATOM 18 CA HIS A 3 4.048 1.345 -11.460 1.00 0.00 C ATOM 19 C HIS A 3 2.770 1.450 -10.617 1.00 0.00 C ATOM 20 O HIS A 3 2.747 1.125 -9.432 1.00 0.00 O ATOM 21 CB HIS A 3 3.994 0.076 -12.327 1.00 0.00 C ATOM 22 CG HIS A 3 3.829 -1.223 -11.566 1.00 0.00 C ATOM 23 ND1 HIS A 3 4.831 -1.950 -10.961 1.00 0.00 N ATOM 24 CD2 HIS A 3 2.659 -1.920 -11.407 1.00 0.00 C ATOM 25 CE1 HIS A 3 4.280 -3.082 -10.487 1.00 0.00 C ATOM 26 NE2 HIS A 3 2.961 -3.104 -10.730 1.00 0.00 N ATOM 0 H HIS A 3 5.071 0.843 -9.732 1.00 0.00 H new ATOM 0 HA HIS A 3 4.108 2.223 -12.103 1.00 0.00 H new ATOM 0 HB2 HIS A 3 3.168 0.172 -13.031 1.00 0.00 H new ATOM 0 HB3 HIS A 3 4.910 0.019 -12.916 1.00 0.00 H new ATOM 0 HD2 HIS A 3 1.681 -1.610 -11.744 1.00 0.00 H new ATOM 0 HE1 HIS A 3 4.825 -3.865 -9.981 1.00 0.00 H new ATOM 0 HE2 HIS A 3 2.306 -3.842 -10.471 1.00 0.00 H new ATOM 34 N TRP A 4 1.673 1.843 -11.261 1.00 0.00 N ATOM 35 CA TRP A 4 0.330 1.850 -10.685 1.00 0.00 C ATOM 36 C TRP A 4 -0.389 0.576 -11.142 1.00 0.00 C ATOM 37 O TRP A 4 -0.443 0.286 -12.337 1.00 0.00 O ATOM 38 CB TRP A 4 -0.367 3.153 -11.087 1.00 0.00 C ATOM 39 CG TRP A 4 0.066 4.333 -10.269 1.00 0.00 C ATOM 40 CD1 TRP A 4 1.034 5.222 -10.592 1.00 0.00 C ATOM 41 CD2 TRP A 4 -0.443 4.758 -8.968 1.00 0.00 C ATOM 42 NE1 TRP A 4 1.105 6.202 -9.619 1.00 0.00 N ATOM 43 CE2 TRP A 4 0.196 5.980 -8.606 1.00 0.00 C ATOM 44 CE3 TRP A 4 -1.397 4.238 -8.068 1.00 0.00 C ATOM 45 CZ2 TRP A 4 -0.134 6.683 -7.437 1.00 0.00 C ATOM 46 CZ3 TRP A 4 -1.717 4.920 -6.877 1.00 0.00 C ATOM 47 CH2 TRP A 4 -1.100 6.147 -6.570 1.00 0.00 C ATOM 0 H TRP A 4 1.695 2.175 -12.225 1.00 0.00 H new ATOM 0 HA TRP A 4 0.336 1.833 -9.595 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -0.166 3.355 -12.139 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -1.445 3.026 -10.987 1.00 0.00 H new ATOM 0 HD1 TRP A 4 1.655 5.173 -11.474 1.00 0.00 H new ATOM 0 HE1 TRP A 4 1.750 6.992 -9.647 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.889 3.304 -8.295 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 0.348 7.622 -7.208 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -2.441 4.498 -6.195 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -1.369 6.676 -5.668 1.00 0.00 H new ATOM 58 N GLU A 5 -0.884 -0.229 -10.196 1.00 0.00 N ATOM 59 CA GLU A 5 -1.417 -1.572 -10.482 1.00 0.00 C ATOM 60 C GLU A 5 -2.957 -1.565 -10.610 1.00 0.00 C ATOM 61 O GLU A 5 -3.625 -2.586 -10.468 1.00 0.00 O ATOM 62 CB GLU A 5 -0.892 -2.547 -9.409 1.00 0.00 C ATOM 63 CG GLU A 5 -0.902 -4.022 -9.844 1.00 0.00 C ATOM 64 CD GLU A 5 -0.475 -4.941 -8.701 1.00 0.00 C ATOM 65 OE1 GLU A 5 -1.347 -5.240 -7.854 1.00 0.00 O ATOM 66 OE2 GLU A 5 0.712 -5.334 -8.692 1.00 0.00 O ATOM 0 H GLU A 5 -0.928 0.029 -9.210 1.00 0.00 H new ATOM 0 HA GLU A 5 -1.063 -1.914 -11.454 1.00 0.00 H new ATOM 0 HB2 GLU A 5 0.127 -2.264 -9.143 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.497 -2.440 -8.509 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -1.902 -4.297 -10.181 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -0.231 -4.158 -10.692 1.00 0.00 H new ATOM 73 N GLY A 6 -3.533 -0.382 -10.858 1.00 0.00 N ATOM 74 CA GLY A 6 -4.973 -0.153 -11.017 1.00 0.00 C ATOM 75 C GLY A 6 -5.717 0.089 -9.700 1.00 0.00 C ATOM 76 O GLY A 6 -6.939 0.206 -9.699 1.00 0.00 O ATOM 0 H GLY A 6 -2.987 0.474 -10.957 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -5.123 0.707 -11.670 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -5.414 -1.015 -11.518 1.00 0.00 H new ATOM 80 N ASN A 7 -4.989 0.139 -8.579 1.00 0.00 N ATOM 81 CA ASN A 7 -5.528 0.210 -7.219 1.00 0.00 C ATOM 82 C ASN A 7 -4.585 0.965 -6.268 1.00 0.00 C ATOM 83 O ASN A 7 -5.020 1.879 -5.572 1.00 0.00 O ATOM 84 CB ASN A 7 -5.824 -1.225 -6.731 1.00 0.00 C ATOM 85 CG ASN A 7 -4.758 -2.237 -7.152 1.00 0.00 C ATOM 86 OD1 ASN A 7 -3.573 -2.056 -6.921 1.00 0.00 O ATOM 87 ND2 ASN A 7 -5.129 -3.293 -7.839 1.00 0.00 N ATOM 0 H ASN A 7 -3.969 0.131 -8.596 1.00 0.00 H new ATOM 0 HA ASN A 7 -6.456 0.782 -7.226 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -5.904 -1.223 -5.644 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -6.791 -1.542 -7.121 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -4.429 -3.954 -8.175 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -6.117 -3.452 -8.036 1.00 0.00 H new ATOM 94 N LYS A 8 -3.303 0.577 -6.239 1.00 0.00 N ATOM 95 CA LYS A 8 -2.231 1.205 -5.467 1.00 0.00 C ATOM 96 C LYS A 8 -0.926 1.255 -6.282 1.00 0.00 C ATOM 97 O LYS A 8 -0.854 0.750 -7.409 1.00 0.00 O ATOM 98 CB LYS A 8 -2.156 0.531 -4.068 1.00 0.00 C ATOM 99 CG LYS A 8 -0.995 -0.430 -3.752 1.00 0.00 C ATOM 100 CD LYS A 8 -0.962 -1.704 -4.600 1.00 0.00 C ATOM 101 CE LYS A 8 -2.096 -2.651 -4.217 1.00 0.00 C ATOM 102 NZ LYS A 8 -2.050 -3.883 -5.020 1.00 0.00 N ATOM 0 H LYS A 8 -2.973 -0.222 -6.780 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.438 2.257 -5.268 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.134 1.326 -3.323 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.085 -0.019 -3.920 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.054 0.103 -3.888 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.053 -0.712 -2.701 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.043 -1.444 -5.655 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.004 -2.207 -4.468 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.024 -2.900 -3.158 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.055 -2.153 -4.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.529 -4.650 -4.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.530 -3.723 -5.929 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.059 -4.148 -5.193 1.00 0.00 H new ATOM 116 N LEU A 9 0.092 1.892 -5.707 1.00 0.00 N ATOM 117 CA LEU A 9 1.450 2.010 -6.230 1.00 0.00 C ATOM 118 C LEU A 9 2.258 0.763 -5.847 1.00 0.00 C ATOM 119 O LEU A 9 2.330 0.408 -4.671 1.00 0.00 O ATOM 120 CB LEU A 9 2.042 3.297 -5.633 1.00 0.00 C ATOM 121 CG LEU A 9 3.408 3.736 -6.204 1.00 0.00 C ATOM 122 CD1 LEU A 9 3.430 5.262 -6.351 1.00 0.00 C ATOM 123 CD2 LEU A 9 4.570 3.342 -5.284 1.00 0.00 C ATOM 0 H LEU A 9 -0.016 2.367 -4.811 1.00 0.00 H new ATOM 0 HA LEU A 9 1.470 2.071 -7.318 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.329 4.107 -5.785 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.146 3.161 -4.556 1.00 0.00 H new ATOM 0 HG LEU A 9 3.532 3.237 -7.165 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.393 5.575 -6.754 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.635 5.574 -7.028 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.278 5.724 -5.375 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.511 3.671 -5.725 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.440 3.816 -4.311 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.586 2.259 -5.161 1.00 0.00 H new ATOM 135 N VAL A 10 2.858 0.101 -6.835 1.00 0.00 N ATOM 136 CA VAL A 10 3.720 -1.070 -6.649 1.00 0.00 C ATOM 137 C VAL A 10 5.087 -0.774 -7.265 1.00 0.00 C ATOM 138 O VAL A 10 5.196 -0.087 -8.276 1.00 0.00 O ATOM 139 CB VAL A 10 3.060 -2.323 -7.265 1.00 0.00 C ATOM 140 CG1 VAL A 10 3.949 -3.576 -7.206 1.00 0.00 C ATOM 141 CG2 VAL A 10 1.764 -2.671 -6.528 1.00 0.00 C ATOM 0 H VAL A 10 2.757 0.370 -7.814 1.00 0.00 H new ATOM 0 HA VAL A 10 3.858 -1.277 -5.588 1.00 0.00 H new ATOM 0 HB VAL A 10 2.879 -2.061 -8.308 1.00 0.00 H new ATOM 0 HG11 VAL A 10 3.422 -4.417 -7.656 1.00 0.00 H new ATOM 0 HG12 VAL A 10 4.874 -3.392 -7.753 1.00 0.00 H new ATOM 0 HG13 VAL A 10 4.182 -3.808 -6.167 1.00 0.00 H new ATOM 0 HG21 VAL A 10 1.316 -3.557 -6.978 1.00 0.00 H new ATOM 0 HG22 VAL A 10 1.984 -2.869 -5.479 1.00 0.00 H new ATOM 0 HG23 VAL A 10 1.068 -1.835 -6.601 1.00 0.00 H new ATOM 151 N CYS A 11 6.143 -1.335 -6.682 1.00 0.00 N ATOM 152 CA CYS A 11 7.483 -1.319 -7.252 1.00 0.00 C ATOM 153 C CYS A 11 8.021 -2.752 -7.338 1.00 0.00 C ATOM 154 O CYS A 11 7.564 -3.642 -6.626 1.00 0.00 O ATOM 155 CB CYS A 11 8.385 -0.387 -6.426 1.00 0.00 C ATOM 156 SG CYS A 11 7.733 1.276 -6.070 1.00 0.00 S ATOM 0 H CYS A 11 6.089 -1.820 -5.787 1.00 0.00 H new ATOM 0 HA CYS A 11 7.463 -0.924 -8.268 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.603 -0.877 -5.477 1.00 0.00 H new ATOM 0 HB3 CYS A 11 9.333 -0.276 -6.953 1.00 0.00 H new