USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 82 hydrogens (2 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 4 SER OG : rot 180:sc= 0.109 USER MOD Single : A 5 ASN : amide:sc= -0.799 K(o=-0.8,f=-4.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.015 -16.222 5.159 1.00 0.00 N ATOM 2 CA GLY A 1 6.201 -16.266 4.298 1.00 0.00 C ATOM 3 C GLY A 1 6.807 -14.884 4.221 1.00 0.00 C ATOM 4 O GLY A 1 6.935 -14.216 5.246 1.00 0.00 O ATOM 0 H1 GLY A 1 4.592 -17.171 5.217 1.00 0.00 H new ATOM 0 H2 GLY A 1 5.289 -15.907 6.111 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.321 -15.558 4.761 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.928 -16.974 4.695 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.930 -16.614 3.301 1.00 0.00 H new ATOM 10 N CYS A 2 7.164 -14.430 3.017 1.00 0.00 N ATOM 11 CA CYS A 2 7.456 -13.024 2.776 1.00 0.00 C ATOM 12 C CYS A 2 7.160 -12.636 1.320 1.00 0.00 C ATOM 13 O CYS A 2 6.605 -11.568 1.088 1.00 0.00 O ATOM 14 CB CYS A 2 8.913 -12.735 3.171 1.00 0.00 C ATOM 15 SG CYS A 2 9.220 -11.199 4.078 1.00 0.00 S ATOM 0 H CYS A 2 7.257 -15.024 2.193 1.00 0.00 H new ATOM 0 HA CYS A 2 6.804 -12.407 3.394 1.00 0.00 H new ATOM 0 HB2 CYS A 2 9.272 -13.566 3.778 1.00 0.00 H new ATOM 0 HB3 CYS A 2 9.515 -12.720 2.263 1.00 0.00 H new ATOM 20 N CYS A 3 7.455 -13.479 0.320 1.00 0.00 N ATOM 21 CA CYS A 3 7.020 -13.214 -1.058 1.00 0.00 C ATOM 22 C CYS A 3 5.496 -13.327 -1.192 1.00 0.00 C ATOM 23 O CYS A 3 4.910 -12.763 -2.115 1.00 0.00 O ATOM 24 CB CYS A 3 7.713 -14.138 -2.061 1.00 0.00 C ATOM 25 SG CYS A 3 9.414 -13.662 -2.458 1.00 0.00 S ATOM 0 H CYS A 3 7.987 -14.341 0.438 1.00 0.00 H new ATOM 0 HA CYS A 3 7.312 -12.190 -1.291 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.715 -15.152 -1.662 1.00 0.00 H new ATOM 0 HB3 CYS A 3 7.130 -14.159 -2.981 1.00 0.00 H new ATOM 30 N SER A 4 4.844 -13.956 -0.218 1.00 0.00 N ATOM 31 CA SER A 4 3.412 -13.953 0.026 1.00 0.00 C ATOM 32 C SER A 4 2.857 -12.561 0.383 1.00 0.00 C ATOM 33 O SER A 4 1.649 -12.411 0.565 1.00 0.00 O ATOM 34 CB SER A 4 3.152 -14.991 1.136 1.00 0.00 C ATOM 35 OG SER A 4 4.236 -15.060 2.066 1.00 0.00 O ATOM 0 H SER A 4 5.343 -14.521 0.469 1.00 0.00 H new ATOM 0 HA SER A 4 2.880 -14.219 -0.887 1.00 0.00 H new ATOM 0 HB2 SER A 4 2.235 -14.734 1.666 1.00 0.00 H new ATOM 0 HB3 SER A 4 2.996 -15.972 0.687 1.00 0.00 H new ATOM 0 HG SER A 4 4.034 -15.727 2.755 1.00 0.00 H new ATOM 41 N ASN A 5 3.707 -11.534 0.473 1.00 0.00 N ATOM 42 CA ASN A 5 3.354 -10.175 0.860 1.00 0.00 C ATOM 43 C ASN A 5 4.107 -9.162 -0.016 1.00 0.00 C ATOM 44 O ASN A 5 5.266 -9.418 -0.361 1.00 0.00 O ATOM 45 CB ASN A 5 3.751 -9.985 2.326 1.00 0.00 C ATOM 46 CG ASN A 5 3.249 -8.644 2.802 1.00 0.00 C ATOM 47 OD1 ASN A 5 3.927 -7.637 2.648 1.00 0.00 O ATOM 48 ND2 ASN A 5 2.023 -8.582 3.291 1.00 0.00 N ATOM 0 H ASN A 5 4.701 -11.637 0.268 1.00 0.00 H new ATOM 0 HA ASN A 5 2.284 -10.014 0.729 1.00 0.00 H new ATOM 0 HB2 ASN A 5 3.329 -10.783 2.937 1.00 0.00 H new ATOM 0 HB3 ASN A 5 4.834 -10.041 2.433 1.00 0.00 H new ATOM 0 HD21 ASN A 5 1.622 -7.680 3.549 1.00 0.00 H new ATOM 0 HD22 ASN A 5 1.478 -9.436 3.410 1.00 0.00 H new ATOM 55 N PRO A 6 3.534 -8.000 -0.390 1.00 0.00 N ATOM 56 CA PRO A 6 4.188 -7.094 -1.337 1.00 0.00 C ATOM 57 C PRO A 6 5.432 -6.367 -0.857 1.00 0.00 C ATOM 58 O PRO A 6 6.166 -5.746 -1.631 1.00 0.00 O ATOM 59 CB PRO A 6 3.105 -6.141 -1.855 1.00 0.00 C ATOM 60 CG PRO A 6 2.033 -6.187 -0.766 1.00 0.00 C ATOM 61 CD PRO A 6 2.163 -7.580 -0.155 1.00 0.00 C ATOM 0 HA PRO A 6 4.613 -7.707 -2.132 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.492 -5.132 -1.994 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.712 -6.467 -2.818 1.00 0.00 H new ATOM 0 HG2 PRO A 6 2.194 -5.410 -0.019 1.00 0.00 H new ATOM 0 HG3 PRO A 6 1.038 -6.028 -1.182 1.00 0.00 H new ATOM 0 HD2 PRO A 6 1.940 -7.559 0.912 1.00 0.00 H new ATOM 0 HD3 PRO A 6 1.459 -8.274 -0.615 1.00 0.00 H new ATOM 69 N ARG A 7 5.698 -6.524 0.419 1.00 0.00 N ATOM 70 CA ARG A 7 6.795 -5.903 1.149 1.00 0.00 C ATOM 71 C ARG A 7 8.130 -6.560 0.825 1.00 0.00 C ATOM 72 O ARG A 7 9.137 -5.860 0.766 1.00 0.00 O ATOM 73 CB ARG A 7 6.498 -5.901 2.659 1.00 0.00 C ATOM 74 CG ARG A 7 7.580 -5.155 3.455 1.00 0.00 C ATOM 75 CD ARG A 7 7.067 -4.560 4.768 1.00 0.00 C ATOM 76 NE ARG A 7 6.757 -5.568 5.790 1.00 0.00 N ATOM 77 CZ ARG A 7 6.213 -5.301 6.983 1.00 0.00 C ATOM 78 NH1 ARG A 7 5.879 -4.058 7.319 1.00 0.00 N ATOM 79 NH2 ARG A 7 6.010 -6.284 7.844 1.00 0.00 N ATOM 0 H ARG A 7 5.126 -7.122 1.015 1.00 0.00 H new ATOM 0 HA ARG A 7 6.879 -4.866 0.825 1.00 0.00 H new ATOM 0 HB2 ARG A 7 5.529 -5.434 2.838 1.00 0.00 H new ATOM 0 HB3 ARG A 7 6.428 -6.928 3.017 1.00 0.00 H new ATOM 0 HG2 ARG A 7 8.399 -5.841 3.671 1.00 0.00 H new ATOM 0 HG3 ARG A 7 7.988 -4.355 2.837 1.00 0.00 H new ATOM 0 HD2 ARG A 7 7.816 -3.873 5.163 1.00 0.00 H new ATOM 0 HD3 ARG A 7 6.171 -3.973 4.565 1.00 0.00 H new ATOM 0 HE ARG A 7 6.972 -6.542 5.575 1.00 0.00 H new ATOM 0 HH11 ARG A 7 6.037 -3.293 6.663 1.00 0.00 H new ATOM 0 HH12 ARG A 7 5.465 -3.870 8.232 1.00 0.00 H new ATOM 0 HH21 ARG A 7 6.268 -7.240 7.597 1.00 0.00 H new ATOM 0 HH22 ARG A 7 5.596 -6.087 8.755 1.00 0.00 H new ATOM 93 N CYS A 8 8.170 -7.883 0.644 1.00 0.00 N ATOM 94 CA CYS A 8 9.414 -8.641 0.494 1.00 0.00 C ATOM 95 C CYS A 8 9.694 -9.123 -0.929 1.00 0.00 C ATOM 96 O CYS A 8 10.545 -9.997 -1.118 1.00 0.00 O ATOM 97 CB CYS A 8 9.503 -9.785 1.505 1.00 0.00 C ATOM 98 SG CYS A 8 8.398 -9.749 2.929 1.00 0.00 S ATOM 0 H CYS A 8 7.332 -8.463 0.597 1.00 0.00 H new ATOM 0 HA CYS A 8 10.209 -7.928 0.713 1.00 0.00 H new ATOM 0 HB2 CYS A 8 9.326 -10.718 0.969 1.00 0.00 H new ATOM 0 HB3 CYS A 8 10.526 -9.821 1.878 1.00 0.00 H new ATOM 103 N ALA A 9 8.982 -8.581 -1.918 1.00 0.00 N ATOM 104 CA ALA A 9 8.991 -9.046 -3.307 1.00 0.00 C ATOM 105 C ALA A 9 10.397 -9.155 -3.923 1.00 0.00 C ATOM 106 O ALA A 9 10.597 -9.924 -4.864 1.00 0.00 O ATOM 107 CB ALA A 9 8.106 -8.115 -4.145 1.00 0.00 C ATOM 0 H ALA A 9 8.365 -7.783 -1.771 1.00 0.00 H new ATOM 0 HA ALA A 9 8.597 -10.062 -3.309 1.00 0.00 H new ATOM 0 HB1 ALA A 9 8.104 -8.451 -5.182 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.088 -8.133 -3.756 1.00 0.00 H new ATOM 0 HB3 ALA A 9 8.496 -7.098 -4.093 1.00 0.00 H new ATOM 113 N TRP A 10 11.371 -8.437 -3.362 1.00 0.00 N ATOM 114 CA TRP A 10 12.761 -8.394 -3.757 1.00 0.00 C ATOM 115 C TRP A 10 13.421 -9.772 -3.825 1.00 0.00 C ATOM 116 O TRP A 10 14.157 -10.036 -4.775 1.00 0.00 O ATOM 117 CB TRP A 10 13.461 -7.492 -2.732 1.00 0.00 C ATOM 118 CG TRP A 10 13.262 -6.015 -2.885 1.00 0.00 C ATOM 119 CD1 TRP A 10 12.337 -5.405 -3.662 1.00 0.00 C ATOM 120 CD2 TRP A 10 14.099 -4.942 -2.355 1.00 0.00 C ATOM 121 NE1 TRP A 10 12.574 -4.050 -3.682 1.00 0.00 N ATOM 122 CE2 TRP A 10 13.687 -3.716 -2.949 1.00 0.00 C ATOM 123 CE3 TRP A 10 15.206 -4.889 -1.483 1.00 0.00 C ATOM 124 CZ2 TRP A 10 14.384 -2.518 -2.755 1.00 0.00 C ATOM 125 CZ3 TRP A 10 15.908 -3.687 -1.270 1.00 0.00 C ATOM 126 CH2 TRP A 10 15.511 -2.506 -1.920 1.00 0.00 C ATOM 0 H TRP A 10 11.185 -7.830 -2.563 1.00 0.00 H new ATOM 0 HA TRP A 10 12.844 -8.006 -4.772 1.00 0.00 H new ATOM 0 HB2 TRP A 10 13.120 -7.780 -1.737 1.00 0.00 H new ATOM 0 HB3 TRP A 10 14.531 -7.697 -2.774 1.00 0.00 H new ATOM 0 HD1 TRP A 10 11.536 -5.905 -4.186 1.00 0.00 H new ATOM 0 HE1 TRP A 10 11.994 -3.375 -4.181 1.00 0.00 H new ATOM 0 HE3 TRP A 10 15.521 -5.786 -0.970 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 14.057 -1.612 -3.243 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 16.757 -3.673 -0.603 1.00 0.00 H new ATOM 0 HH2 TRP A 10 16.071 -1.594 -1.777 1.00 0.00 H new ATOM 137 N ARG A 11 13.174 -10.649 -2.843 1.00 0.00 N ATOM 138 CA ARG A 11 13.839 -11.962 -2.749 1.00 0.00 C ATOM 139 C ARG A 11 13.274 -12.841 -1.634 1.00 0.00 C ATOM 140 O ARG A 11 13.867 -13.858 -1.262 1.00 0.00 O ATOM 141 CB ARG A 11 15.365 -11.766 -2.523 1.00 0.00 C ATOM 142 CG ARG A 11 16.212 -12.908 -3.106 1.00 0.00 C ATOM 143 CD ARG A 11 17.647 -12.899 -2.570 1.00 0.00 C ATOM 144 NE ARG A 11 18.469 -11.810 -3.126 1.00 0.00 N ATOM 145 CZ ARG A 11 19.781 -11.669 -2.895 1.00 0.00 C ATOM 146 NH1 ARG A 11 20.386 -12.425 -1.984 1.00 0.00 N ATOM 147 NH2 ARG A 11 20.493 -10.780 -3.577 1.00 0.00 N ATOM 0 H ARG A 11 12.509 -10.472 -2.090 1.00 0.00 H new ATOM 0 HA ARG A 11 13.652 -12.475 -3.692 1.00 0.00 H new ATOM 0 HB2 ARG A 11 15.675 -10.824 -2.975 1.00 0.00 H new ATOM 0 HB3 ARG A 11 15.561 -11.686 -1.454 1.00 0.00 H new ATOM 0 HG2 ARG A 11 15.744 -13.863 -2.868 1.00 0.00 H new ATOM 0 HG3 ARG A 11 16.232 -12.825 -4.193 1.00 0.00 H new ATOM 0 HD2 ARG A 11 17.621 -12.808 -1.484 1.00 0.00 H new ATOM 0 HD3 ARG A 11 18.119 -13.855 -2.799 1.00 0.00 H new ATOM 0 HE ARG A 11 18.011 -11.121 -3.723 1.00 0.00 H new ATOM 0 HH11 ARG A 11 19.851 -13.116 -1.458 1.00 0.00 H new ATOM 0 HH12 ARG A 11 21.385 -12.314 -1.811 1.00 0.00 H new ATOM 0 HH21 ARG A 11 20.041 -10.198 -4.283 1.00 0.00 H new ATOM 0 HH22 ARG A 11 21.492 -10.679 -3.395 1.00 0.00 H new ATOM 161 N CYS A 12 12.163 -12.418 -1.049 1.00 0.00 N ATOM 162 CA CYS A 12 11.604 -12.786 0.245 1.00 0.00 C ATOM 163 C CYS A 12 12.551 -12.675 1.450 1.00 0.00 C ATOM 164 O CYS A 12 12.105 -12.392 2.558 1.00 0.00 O ATOM 165 CB CYS A 12 10.849 -14.120 0.202 1.00 0.00 C ATOM 166 SG CYS A 12 10.584 -14.939 -1.394 1.00 0.00 S ATOM 0 H CYS A 12 11.568 -11.736 -1.519 1.00 0.00 H new ATOM 0 HA CYS A 12 10.873 -12.001 0.435 1.00 0.00 H new ATOM 0 HB2 CYS A 12 11.384 -14.820 0.844 1.00 0.00 H new ATOM 0 HB3 CYS A 12 9.870 -13.957 0.653 1.00 0.00 H new HETATM 171 N NH2 A 13 13.852 -12.842 1.291 1.00 0.00 N TER 174 NH2 A 13