USER MOD reduce.3.24.130724 H: found=0, std=0, add=104, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 85 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 14 ARG C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 14 ARG C :(NH2R) USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 150:sc= -0.575 USER MOD Single : A 4 SER OG : rot 180:sc= 0.149 USER MOD Single : A 10 HIS : no HD1:sc= -0.0422 X(o=-0.042,f=-0.25) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.717 -1.031 3.110 1.00 14.22 N ATOM 2 CA CYS A 1 0.298 -0.108 2.620 1.00 40.32 C ATOM 3 C CYS A 1 1.689 -0.533 3.082 1.00 20.03 C ATOM 4 O CYS A 1 1.942 -0.675 4.280 1.00 54.45 O ATOM 5 CB CYS A 1 0.001 1.314 3.102 1.00 23.35 C ATOM 6 SG CYS A 1 0.792 2.619 2.107 1.00 35.21 S ATOM 0 H3 CYS A 1 -1.655 -0.721 2.783 1.00 14.22 H new ATOM 0 HA CYS A 1 0.274 -0.127 1.530 1.00 40.32 H new ATOM 0 HB2 CYS A 1 -1.078 1.470 3.095 1.00 23.35 H new ATOM 0 HB3 CYS A 1 0.330 1.411 4.137 1.00 23.35 H new ATOM 10 N THR A 2 2.589 -0.735 2.125 1.00 44.53 N ATOM 11 CA THR A 2 3.954 -1.144 2.432 1.00 41.11 C ATOM 12 C THR A 2 4.906 0.046 2.399 1.00 11.24 C ATOM 13 O THR A 2 4.588 1.092 1.834 1.00 70.23 O ATOM 14 CB THR A 2 4.454 -2.215 1.446 1.00 24.21 C ATOM 15 OG1 THR A 2 3.938 -1.956 0.137 1.00 55.03 O ATOM 16 CG2 THR A 2 4.031 -3.606 1.897 1.00 62.24 C ATOM 0 H THR A 2 2.397 -0.622 1.130 1.00 44.53 H new ATOM 0 HA THR A 2 3.939 -1.565 3.437 1.00 41.11 H new ATOM 0 HB THR A 2 5.543 -2.173 1.421 1.00 24.21 H new ATOM 0 HG1 THR A 2 4.573 -2.281 -0.535 1.00 55.03 H new ATOM 0 HG21 THR A 2 4.396 -4.346 1.185 1.00 62.24 H new ATOM 0 HG22 THR A 2 4.451 -3.813 2.882 1.00 62.24 H new ATOM 0 HG23 THR A 2 2.943 -3.657 1.948 1.00 62.24 H new ATOM 24 N ALA A 3 6.075 -0.121 3.008 1.00 63.25 N ATOM 25 CA ALA A 3 7.075 0.940 3.045 1.00 72.51 C ATOM 26 C ALA A 3 8.050 0.817 1.878 1.00 14.11 C ATOM 27 O ALA A 3 9.261 0.944 2.052 1.00 45.21 O ATOM 28 CB ALA A 3 7.827 0.911 4.368 1.00 32.32 C ATOM 0 H ALA A 3 6.353 -0.980 3.482 1.00 63.25 H new ATOM 0 HA ALA A 3 6.558 1.895 2.954 1.00 72.51 H new ATOM 0 HB1 ALA A 3 8.570 1.708 4.382 1.00 32.32 H new ATOM 0 HB2 ALA A 3 7.125 1.055 5.189 1.00 32.32 H new ATOM 0 HB3 ALA A 3 8.325 -0.052 4.482 1.00 32.32 H new ATOM 34 N SER A 4 7.513 0.565 0.688 1.00 11.44 N ATOM 35 CA SER A 4 8.334 0.420 -0.506 1.00 63.23 C ATOM 36 C SER A 4 8.737 1.785 -1.058 1.00 23.22 C ATOM 37 O SER A 4 8.470 2.818 -0.443 1.00 32.53 O ATOM 38 CB SER A 4 7.582 -0.373 -1.577 1.00 72.04 C ATOM 39 OG SER A 4 8.448 -0.758 -2.630 1.00 32.51 O ATOM 0 H SER A 4 6.512 0.457 0.526 1.00 11.44 H new ATOM 0 HA SER A 4 9.238 -0.123 -0.230 1.00 63.23 H new ATOM 0 HB2 SER A 4 7.133 -1.259 -1.129 1.00 72.04 H new ATOM 0 HB3 SER A 4 6.767 0.231 -1.975 1.00 72.04 H new ATOM 0 HG SER A 4 7.943 -1.264 -3.300 1.00 32.51 H new ATOM 44 N ILE A 5 9.381 1.780 -2.221 1.00 21.24 N ATOM 45 CA ILE A 5 9.820 3.016 -2.856 1.00 10.22 C ATOM 46 C ILE A 5 9.840 2.877 -4.374 1.00 10.41 C ATOM 47 O ILE A 5 10.800 2.381 -4.964 1.00 62.32 O ATOM 48 CB ILE A 5 11.221 3.431 -2.370 1.00 41.53 C ATOM 49 CG1 ILE A 5 11.230 3.600 -0.850 1.00 32.21 C ATOM 50 CG2 ILE A 5 11.658 4.719 -3.053 1.00 11.11 C ATOM 51 CD1 ILE A 5 12.572 4.022 -0.296 1.00 42.51 C ATOM 0 H ILE A 5 9.610 0.934 -2.742 1.00 21.24 H new ATOM 0 HA ILE A 5 9.104 3.788 -2.574 1.00 10.22 H new ATOM 0 HB ILE A 5 11.928 2.644 -2.633 1.00 41.53 H new ATOM 0 HG12 ILE A 5 10.482 4.342 -0.571 1.00 32.21 H new ATOM 0 HG13 ILE A 5 10.935 2.659 -0.386 1.00 32.21 H new ATOM 0 HG21 ILE A 5 12.650 5.000 -2.699 1.00 11.11 H new ATOM 0 HG22 ILE A 5 11.687 4.567 -4.132 1.00 11.11 H new ATOM 0 HG23 ILE A 5 10.950 5.514 -2.817 1.00 11.11 H new ATOM 0 HD11 ILE A 5 12.503 4.122 0.787 1.00 42.51 H new ATOM 0 HD12 ILE A 5 13.321 3.270 -0.544 1.00 42.51 H new ATOM 0 HD13 ILE A 5 12.861 4.979 -0.731 1.00 42.51 H new ATOM 62 N PRO A 6 8.757 3.327 -5.024 1.00 0.11 N ATOM 63 CA PRO A 6 7.608 3.919 -4.332 1.00 35.15 C ATOM 64 C PRO A 6 6.820 2.888 -3.530 1.00 1.45 C ATOM 65 O PRO A 6 6.945 1.680 -3.733 1.00 5.40 O ATOM 66 CB PRO A 6 6.754 4.474 -5.474 1.00 15.14 C ATOM 67 CG PRO A 6 7.117 3.645 -6.658 1.00 5.02 C ATOM 68 CD PRO A 6 8.569 3.291 -6.484 1.00 44.41 C ATOM 0 HA PRO A 6 7.913 4.672 -3.605 1.00 35.15 H new ATOM 0 HB2 PRO A 6 5.691 4.396 -5.247 1.00 15.14 H new ATOM 0 HB3 PRO A 6 6.965 5.529 -5.650 1.00 15.14 H new ATOM 0 HG2 PRO A 6 6.500 2.748 -6.711 1.00 5.02 H new ATOM 0 HG3 PRO A 6 6.958 4.196 -7.585 1.00 5.02 H new ATOM 0 HD2 PRO A 6 8.794 2.306 -6.894 1.00 44.41 H new ATOM 0 HD3 PRO A 6 9.220 4.004 -6.991 1.00 44.41 H new ATOM 73 N PRO A 7 5.987 3.374 -2.597 1.00 12.00 N ATOM 74 CA PRO A 7 5.163 2.511 -1.747 1.00 5.32 C ATOM 75 C PRO A 7 4.046 1.826 -2.526 1.00 13.20 C ATOM 76 O PRO A 7 3.811 2.135 -3.695 1.00 60.03 O ATOM 77 CB PRO A 7 4.578 3.482 -0.718 1.00 24.13 C ATOM 78 CG PRO A 7 4.583 4.806 -1.400 1.00 0.14 C ATOM 79 CD PRO A 7 5.787 4.802 -2.301 1.00 63.35 C ATOM 0 HA PRO A 7 5.742 1.699 -1.307 1.00 5.32 H new ATOM 0 HB2 PRO A 7 3.569 3.190 -0.428 1.00 24.13 H new ATOM 0 HB3 PRO A 7 5.178 3.503 0.192 1.00 24.13 H new ATOM 0 HG2 PRO A 7 3.667 4.954 -1.973 1.00 0.14 H new ATOM 0 HG3 PRO A 7 4.640 5.618 -0.675 1.00 0.14 H new ATOM 0 HD2 PRO A 7 5.612 5.380 -3.209 1.00 63.35 H new ATOM 0 HD3 PRO A 7 6.658 5.236 -1.810 1.00 63.35 H new ATOM 84 N ILE A 8 3.359 0.894 -1.873 1.00 25.22 N ATOM 85 CA ILE A 8 2.266 0.166 -2.505 1.00 50.33 C ATOM 86 C ILE A 8 1.049 0.095 -1.589 1.00 44.24 C ATOM 87 O ILE A 8 1.013 -0.697 -0.648 1.00 5.13 O ATOM 88 CB ILE A 8 2.689 -1.263 -2.889 1.00 32.54 C ATOM 89 CG1 ILE A 8 3.713 -1.228 -4.027 1.00 44.11 C ATOM 90 CG2 ILE A 8 1.474 -2.086 -3.289 1.00 63.43 C ATOM 91 CD1 ILE A 8 5.120 -0.919 -3.564 1.00 71.04 C ATOM 0 H ILE A 8 3.541 0.625 -0.906 1.00 25.22 H new ATOM 0 HA ILE A 8 2.005 0.714 -3.410 1.00 50.33 H new ATOM 0 HB ILE A 8 3.153 -1.733 -2.022 1.00 32.54 H new ATOM 0 HG12 ILE A 8 3.710 -2.191 -4.537 1.00 44.11 H new ATOM 0 HG13 ILE A 8 3.407 -0.479 -4.758 1.00 44.11 H new ATOM 0 HG21 ILE A 8 1.790 -3.094 -3.558 1.00 63.43 H new ATOM 0 HG22 ILE A 8 0.776 -2.135 -2.453 1.00 63.43 H new ATOM 0 HG23 ILE A 8 0.984 -1.619 -4.143 1.00 63.43 H new ATOM 0 HD11 ILE A 8 5.792 -0.910 -4.422 1.00 71.04 H new ATOM 0 HD12 ILE A 8 5.137 0.057 -3.080 1.00 71.04 H new ATOM 0 HD13 ILE A 8 5.446 -1.681 -2.856 1.00 71.04 H new ATOM 102 N CYS A 9 0.054 0.927 -1.871 1.00 50.40 N ATOM 103 CA CYS A 9 -1.167 0.960 -1.073 1.00 74.50 C ATOM 104 C CYS A 9 -2.376 0.557 -1.913 1.00 63.41 C ATOM 105 O CYS A 9 -2.569 1.054 -3.023 1.00 24.13 O ATOM 106 CB CYS A 9 -1.381 2.357 -0.489 1.00 3.11 C ATOM 107 SG CYS A 9 0.097 3.066 0.307 1.00 4.34 S ATOM 0 H CYS A 9 0.068 1.589 -2.647 1.00 50.40 H new ATOM 0 HA CYS A 9 -1.058 0.245 -0.257 1.00 74.50 H new ATOM 0 HB2 CYS A 9 -1.707 3.026 -1.285 1.00 3.11 H new ATOM 0 HB3 CYS A 9 -2.188 2.314 0.242 1.00 3.11 H new ATOM 111 N HIS A 10 -3.187 -0.347 -1.374 1.00 30.04 N ATOM 112 CA HIS A 10 -4.379 -0.818 -2.072 1.00 22.25 C ATOM 113 C HIS A 10 -5.629 -0.119 -1.545 1.00 34.43 C ATOM 114 O HIS A 10 -6.691 -0.729 -1.429 1.00 23.34 O ATOM 115 CB HIS A 10 -4.522 -2.333 -1.916 1.00 0.43 C ATOM 116 CG HIS A 10 -3.586 -3.116 -2.784 1.00 51.52 C ATOM 117 ND1 HIS A 10 -3.394 -2.843 -4.122 1.00 15.13 N ATOM 118 CD2 HIS A 10 -2.786 -4.169 -2.498 1.00 23.21 C ATOM 119 CE1 HIS A 10 -2.518 -3.694 -4.622 1.00 34.53 C ATOM 120 NE2 HIS A 10 -2.132 -4.510 -3.657 1.00 11.11 N ATOM 0 H HIS A 10 -3.041 -0.768 -0.457 1.00 30.04 H new ATOM 0 HA HIS A 10 -4.269 -0.578 -3.130 1.00 22.25 H new ATOM 0 HB2 HIS A 10 -4.347 -2.601 -0.874 1.00 0.43 H new ATOM 0 HB3 HIS A 10 -5.547 -2.619 -2.151 1.00 0.43 H new ATOM 0 HD2 HIS A 10 -2.681 -4.652 -1.538 1.00 23.21 H new ATOM 0 HE1 HIS A 10 -2.175 -3.719 -5.646 1.00 34.53 H new ATOM 0 HE2 HIS A 10 -1.458 -5.269 -3.756 1.00 11.11 H new ATOM 147 N ARG A 12 -7.698 1.053 1.263 1.00 41.24 N ATOM 148 CA ARG A 12 -7.903 0.850 2.692 1.00 13.22 C ATOM 149 C ARG A 12 -7.642 -0.603 3.077 1.00 73.11 C ATOM 150 O ARG A 12 -8.189 -1.104 4.060 1.00 72.14 O ATOM 151 CB ARG A 12 -9.328 1.244 3.084 1.00 32.04 C ATOM 152 CG ARG A 12 -9.757 2.598 2.544 1.00 21.23 C ATOM 153 CD ARG A 12 -10.925 3.169 3.333 1.00 65.43 C ATOM 154 NE ARG A 12 -12.055 2.246 3.382 1.00 51.44 N ATOM 155 CZ ARG A 12 -12.876 2.036 2.358 1.00 24.13 C ATOM 156 NH1 ARG A 12 -13.883 1.180 2.480 1.00 1.42 N ATOM 157 NH2 ARG A 12 -12.691 2.676 1.213 1.00 62.02 N ATOM 0 HA ARG A 12 -7.197 1.483 3.229 1.00 13.22 H new ATOM 0 HB2 ARG A 12 -10.019 0.483 2.722 1.00 32.04 H new ATOM 0 HB3 ARG A 12 -9.407 1.255 4.171 1.00 32.04 H new ATOM 0 HG2 ARG A 12 -8.916 3.290 2.585 1.00 21.23 H new ATOM 0 HG3 ARG A 12 -10.038 2.500 1.495 1.00 21.23 H new ATOM 0 HD2 ARG A 12 -10.600 3.398 4.348 1.00 65.43 H new ATOM 0 HD3 ARG A 12 -11.243 4.108 2.881 1.00 65.43 H new ATOM 0 HE ARG A 12 -12.224 1.735 4.248 1.00 51.44 H new ATOM 0 HH11 ARG A 12 -14.027 0.684 3.359 1.00 1.42 H new ATOM 0 HH12 ARG A 12 -14.513 1.019 1.694 1.00 1.42 H new ATOM 0 HH21 ARG A 12 -11.916 3.332 1.115 1.00 62.02 H new ATOM 0 HH22 ARG A 12 -13.323 2.512 0.429 1.00 62.02 H new ATOM 168 N TRP A 13 -6.803 -1.275 2.296 1.00 70.24 N ATOM 169 CA TRP A 13 -6.469 -2.670 2.555 1.00 31.32 C ATOM 170 C TRP A 13 -5.100 -2.790 3.214 1.00 65.34 C ATOM 171 O TRP A 13 -4.988 -3.224 4.360 1.00 24.12 O ATOM 172 CB TRP A 13 -6.494 -3.473 1.252 1.00 20.24 C ATOM 173 CG TRP A 13 -6.731 -4.938 1.461 1.00 44.41 C ATOM 174 CD1 TRP A 13 -5.783 -5.914 1.573 1.00 30.10 C ATOM 175 CD2 TRP A 13 -8.000 -5.591 1.580 1.00 5.32 C ATOM 176 NE1 TRP A 13 -6.385 -7.136 1.756 1.00 12.41 N ATOM 177 CE2 TRP A 13 -7.745 -6.965 1.764 1.00 41.21 C ATOM 178 CE3 TRP A 13 -9.326 -5.151 1.552 1.00 61.24 C ATOM 179 CZ2 TRP A 13 -8.767 -7.897 1.917 1.00 23.41 C ATOM 180 CZ3 TRP A 13 -10.339 -6.078 1.704 1.00 55.42 C ATOM 181 CH2 TRP A 13 -10.056 -7.438 1.885 1.00 60.01 C ATOM 0 H TRP A 13 -6.342 -0.876 1.478 1.00 70.24 H new ATOM 0 HA TRP A 13 -7.216 -3.075 3.238 1.00 31.32 H new ATOM 0 HB2 TRP A 13 -7.274 -3.075 0.603 1.00 20.24 H new ATOM 0 HB3 TRP A 13 -5.546 -3.336 0.731 1.00 20.24 H new ATOM 0 HD1 TRP A 13 -4.717 -5.750 1.525 1.00 30.10 H new ATOM 0 HE1 TRP A 13 -5.899 -8.026 1.868 1.00 12.41 H new ATOM 0 HE3 TRP A 13 -9.555 -4.105 1.414 1.00 61.24 H new ATOM 0 HZ2 TRP A 13 -8.551 -8.946 2.056 1.00 23.41 H new ATOM 0 HZ3 TRP A 13 -11.367 -5.748 1.683 1.00 55.42 H new ATOM 0 HH2 TRP A 13 -10.870 -8.138 2.002 1.00 60.01 H new ATOM 191 N ARG A 14 -4.060 -2.402 2.481 1.00 70.12 N ATOM 192 CA ARG A 14 -2.698 -2.467 2.996 1.00 61.23 C ATOM 193 C ARG A 14 -1.868 -1.291 2.487 1.00 32.20 C ATOM 194 O ARG A 14 -2.291 -0.563 1.589 1.00 13.03 O ATOM 195 CB ARG A 14 -2.038 -3.785 2.587 1.00 61.45 C ATOM 196 CG ARG A 14 -2.365 -4.943 3.515 1.00 10.14 C ATOM 197 CD ARG A 14 -1.561 -4.869 4.804 1.00 33.22 C ATOM 198 NE ARG A 14 -2.075 -5.782 5.823 1.00 51.55 N ATOM 199 CZ ARG A 14 -1.763 -5.694 7.112 1.00 12.24 C ATOM 200 NH1 ARG A 14 -2.273 -6.560 7.978 1.00 23.13 N ATOM 201 NH2 ARG A 14 -0.944 -4.742 7.535 1.00 43.43 N ATOM 0 H ARG A 14 -4.135 -2.040 1.530 1.00 70.12 H new ATOM 0 HA ARG A 14 -2.744 -2.414 4.084 1.00 61.23 H new ATOM 0 HB2 ARG A 14 -2.353 -4.041 1.575 1.00 61.45 H new ATOM 0 HB3 ARG A 14 -0.957 -3.647 2.559 1.00 61.45 H new ATOM 0 HG2 ARG A 14 -3.430 -4.934 3.748 1.00 10.14 H new ATOM 0 HG3 ARG A 14 -2.157 -5.886 3.009 1.00 10.14 H new ATOM 0 HD2 ARG A 14 -0.518 -5.109 4.595 1.00 33.22 H new ATOM 0 HD3 ARG A 14 -1.583 -3.849 5.187 1.00 33.22 H new ATOM 0 HE ARG A 14 -2.707 -6.527 5.529 1.00 51.55 H new ATOM 0 HH11 ARG A 14 -2.904 -7.293 7.655 1.00 23.13 H new ATOM 0 HH12 ARG A 14 -2.034 -6.493 8.967 1.00 23.13 H new ATOM 0 HH21 ARG A 14 -0.552 -4.075 6.871 1.00 43.43 H new ATOM 0 HH22 ARG A 14 -0.706 -4.677 8.525 1.00 43.43 H new