USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 99 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 GLY H1 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -1.06 (180deg=-1.06) USER MOD Single : A 4 THR OG1 : rot -79:sc= 0.386 USER MOD Single : A 5 GLN : amide:sc= -0.0259 X(o=-0.026,f=-0.026) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.080 1.046 0.602 1.00 71.25 N ATOM 2 CA GLY A 1 1.854 0.125 -0.210 1.00 5.10 C ATOM 3 C GLY A 1 3.291 0.575 -0.386 1.00 41.12 C ATOM 4 O GLY A 1 4.200 -0.250 -0.483 1.00 13.02 O ATOM 0 H2 GLY A 1 0.105 0.694 0.693 1.00 71.25 H new ATOM 0 HA2 GLY A 1 1.840 -0.862 0.252 1.00 5.10 H new ATOM 0 HA3 GLY A 1 1.385 0.026 -1.189 1.00 5.10 H new ATOM 8 N ARG A 2 3.497 1.887 -0.430 1.00 4.32 N ATOM 9 CA ARG A 2 4.834 2.445 -0.599 1.00 14.53 C ATOM 10 C ARG A 2 5.756 2.001 0.533 1.00 74.21 C ATOM 11 O ARG A 2 5.340 1.913 1.689 1.00 71.13 O ATOM 12 CB ARG A 2 4.769 3.973 -0.648 1.00 11.12 C ATOM 13 CG ARG A 2 6.113 4.631 -0.911 1.00 4.51 C ATOM 14 CD ARG A 2 5.954 6.102 -1.263 1.00 40.20 C ATOM 15 NE ARG A 2 5.210 6.290 -2.506 1.00 1.03 N ATOM 16 CZ ARG A 2 5.756 6.182 -3.712 1.00 55.51 C ATOM 17 NH1 ARG A 2 7.042 5.890 -3.838 1.00 25.42 N ATOM 18 NH2 ARG A 2 5.013 6.368 -4.796 1.00 70.41 N ATOM 0 H ARG A 2 2.756 2.583 -0.351 1.00 4.32 H new ATOM 0 HA ARG A 2 5.239 2.074 -1.541 1.00 14.53 H new ATOM 0 HB2 ARG A 2 4.068 4.274 -1.427 1.00 11.12 H new ATOM 0 HB3 ARG A 2 4.372 4.342 0.298 1.00 11.12 H new ATOM 0 HG2 ARG A 2 6.746 4.533 -0.029 1.00 4.51 H new ATOM 0 HG3 ARG A 2 6.619 4.114 -1.726 1.00 4.51 H new ATOM 0 HD2 ARG A 2 5.439 6.615 -0.451 1.00 40.20 H new ATOM 0 HD3 ARG A 2 6.938 6.561 -1.357 1.00 40.20 H new ATOM 0 HE ARG A 2 4.217 6.516 -2.444 1.00 1.03 H new ATOM 0 HH11 ARG A 2 7.616 5.747 -3.007 1.00 25.42 H new ATOM 0 HH12 ARG A 2 7.458 5.808 -4.766 1.00 25.42 H new ATOM 0 HH21 ARG A 2 4.023 6.594 -4.703 1.00 70.41 H new ATOM 0 HH22 ARG A 2 5.432 6.285 -5.722 1.00 70.41 H new ATOM 32 N CYS A 3 7.009 1.721 0.192 1.00 22.05 N ATOM 33 CA CYS A 3 7.991 1.284 1.178 1.00 14.42 C ATOM 34 C CYS A 3 9.126 2.297 1.301 1.00 73.11 C ATOM 35 O CYS A 3 9.385 3.071 0.379 1.00 1.31 O ATOM 36 CB CYS A 3 8.554 -0.086 0.796 1.00 53.22 C ATOM 37 SG CYS A 3 9.442 -0.927 2.145 1.00 24.31 S ATOM 0 H CYS A 3 7.369 1.789 -0.760 1.00 22.05 H new ATOM 0 HA CYS A 3 7.490 1.207 2.143 1.00 14.42 H new ATOM 0 HB2 CYS A 3 7.735 -0.723 0.462 1.00 53.22 H new ATOM 0 HB3 CYS A 3 9.230 0.034 -0.050 1.00 53.22 H new ATOM 42 N THR A 4 9.801 2.285 2.446 1.00 15.33 N ATOM 43 CA THR A 4 10.907 3.202 2.691 1.00 71.20 C ATOM 44 C THR A 4 12.134 2.812 1.875 1.00 3.23 C ATOM 45 O THR A 4 12.628 1.690 1.979 1.00 61.22 O ATOM 46 CB THR A 4 11.287 3.238 4.183 1.00 13.33 C ATOM 47 OG1 THR A 4 11.413 1.905 4.690 1.00 73.35 O ATOM 48 CG2 THR A 4 10.242 3.996 4.989 1.00 21.53 C ATOM 0 H THR A 4 9.601 1.650 3.219 1.00 15.33 H new ATOM 0 HA THR A 4 10.570 4.193 2.386 1.00 71.20 H new ATOM 0 HB THR A 4 12.242 3.754 4.279 1.00 13.33 H new ATOM 0 HG1 THR A 4 10.522 1.538 4.871 1.00 73.35 H new ATOM 0 HG21 THR A 4 10.532 4.008 6.040 1.00 21.53 H new ATOM 0 HG22 THR A 4 10.170 5.019 4.620 1.00 21.53 H new ATOM 0 HG23 THR A 4 9.275 3.504 4.885 1.00 21.53 H new ATOM 56 N GLN A 5 12.622 3.747 1.065 1.00 31.54 N ATOM 57 CA GLN A 5 13.793 3.499 0.232 1.00 15.30 C ATOM 58 C GLN A 5 15.016 3.191 1.089 1.00 13.23 C ATOM 59 O GLN A 5 15.812 2.313 0.759 1.00 33.31 O ATOM 60 CB GLN A 5 14.073 4.708 -0.662 1.00 11.40 C ATOM 61 CG GLN A 5 15.096 4.435 -1.752 1.00 70.54 C ATOM 62 CD GLN A 5 14.555 3.537 -2.848 1.00 42.10 C ATOM 63 OE1 GLN A 5 14.787 2.328 -2.847 1.00 32.34 O ATOM 64 NE2 GLN A 5 13.830 4.126 -3.792 1.00 35.35 N ATOM 0 H GLN A 5 12.225 4.682 0.968 1.00 31.54 H new ATOM 0 HA GLN A 5 13.585 2.632 -0.395 1.00 15.30 H new ATOM 0 HB2 GLN A 5 13.140 5.032 -1.124 1.00 11.40 H new ATOM 0 HB3 GLN A 5 14.425 5.533 -0.043 1.00 11.40 H new ATOM 0 HG2 GLN A 5 15.418 5.381 -2.188 1.00 70.54 H new ATOM 0 HG3 GLN A 5 15.978 3.971 -1.310 1.00 70.54 H new ATOM 0 HE21 GLN A 5 13.663 5.131 -3.754 1.00 35.35 H new ATOM 0 HE22 GLN A 5 13.441 3.573 -4.555 1.00 35.35 H new ATOM 73 N ALA A 6 15.159 3.921 2.191 1.00 31.50 N ATOM 74 CA ALA A 6 16.284 3.724 3.096 1.00 22.14 C ATOM 75 C ALA A 6 15.912 2.784 4.238 1.00 25.11 C ATOM 76 O ALA A 6 14.862 2.143 4.210 1.00 53.32 O ATOM 77 CB ALA A 6 16.760 5.061 3.645 1.00 62.03 C ATOM 0 H ALA A 6 14.510 4.654 2.478 1.00 31.50 H new ATOM 0 HA ALA A 6 17.096 3.265 2.532 1.00 22.14 H new ATOM 0 HB1 ALA A 6 17.601 4.899 4.320 1.00 62.03 H new ATOM 0 HB2 ALA A 6 17.074 5.702 2.821 1.00 62.03 H new ATOM 0 HB3 ALA A 6 15.946 5.542 4.188 1.00 62.03 H new ATOM 83 N TRP A 7 16.781 2.706 5.240 1.00 35.11 N ATOM 84 CA TRP A 7 16.543 1.843 6.392 1.00 71.35 C ATOM 85 C TRP A 7 16.078 2.656 7.594 1.00 35.45 C ATOM 86 O TRP A 7 16.265 3.871 7.663 1.00 74.45 O ATOM 87 CB TRP A 7 17.813 1.068 6.745 1.00 64.33 C ATOM 88 CG TRP A 7 17.892 -0.276 6.086 1.00 61.04 C ATOM 89 CD1 TRP A 7 17.345 -0.634 4.886 1.00 4.13 C ATOM 90 CD2 TRP A 7 18.555 -1.441 6.590 1.00 15.43 C ATOM 91 NE1 TRP A 7 17.628 -1.951 4.615 1.00 21.02 N ATOM 92 CE2 TRP A 7 18.369 -2.468 5.645 1.00 63.05 C ATOM 93 CE3 TRP A 7 19.288 -1.715 7.748 1.00 73.12 C ATOM 94 CZ2 TRP A 7 18.890 -3.747 5.824 1.00 40.25 C ATOM 95 CZ3 TRP A 7 19.804 -2.985 7.924 1.00 15.11 C ATOM 96 CH2 TRP A 7 19.604 -3.988 6.966 1.00 14.41 C ATOM 0 H TRP A 7 17.656 3.229 5.278 1.00 35.11 H new ATOM 0 HA TRP A 7 15.756 1.136 6.129 1.00 71.35 H new ATOM 0 HB2 TRP A 7 18.682 1.658 6.455 1.00 64.33 H new ATOM 0 HB3 TRP A 7 17.862 0.938 7.826 1.00 64.33 H new ATOM 0 HD1 TRP A 7 16.774 0.022 4.245 1.00 4.13 H new ATOM 0 HE1 TRP A 7 17.334 -2.461 3.782 1.00 21.02 H new ATOM 0 HE3 TRP A 7 19.448 -0.948 8.492 1.00 73.12 H new ATOM 0 HZ2 TRP A 7 18.736 -4.521 5.087 1.00 40.25 H new ATOM 0 HZ3 TRP A 7 20.371 -3.208 8.815 1.00 15.11 H new ATOM 0 HH2 TRP A 7 20.021 -4.970 7.132 1.00 14.41 H new ATOM 107 N PRO A 8 15.457 1.972 8.568 1.00 53.45 N ATOM 108 CA PRO A 8 15.228 0.526 8.497 1.00 11.23 C ATOM 109 C PRO A 8 14.193 0.154 7.441 1.00 62.41 C ATOM 110 O PRO A 8 13.421 0.990 6.971 1.00 24.12 O ATOM 111 CB PRO A 8 14.712 0.180 9.896 1.00 1.34 C ATOM 112 CG PRO A 8 14.110 1.446 10.402 1.00 72.34 C ATOM 113 CD PRO A 8 14.930 2.559 9.811 1.00 13.30 C ATOM 0 HA PRO A 8 16.130 -0.016 8.214 1.00 11.23 H new ATOM 0 HB2 PRO A 8 13.975 -0.622 9.859 1.00 1.34 H new ATOM 0 HB3 PRO A 8 15.520 -0.160 10.543 1.00 1.34 H new ATOM 0 HG2 PRO A 8 13.065 1.529 10.102 1.00 72.34 H new ATOM 0 HG3 PRO A 8 14.132 1.481 11.491 1.00 72.34 H new ATOM 0 HD2 PRO A 8 14.324 3.443 9.612 1.00 13.30 H new ATOM 0 HD3 PRO A 8 15.732 2.867 10.482 1.00 13.30 H new ATOM 121 N PRO A 9 14.174 -1.131 7.057 1.00 25.52 N ATOM 122 CA PRO A 9 13.238 -1.644 6.053 1.00 60.04 C ATOM 123 C PRO A 9 11.801 -1.673 6.561 1.00 32.12 C ATOM 124 O PRO A 9 11.289 -2.726 6.942 1.00 33.13 O ATOM 125 CB PRO A 9 13.741 -3.066 5.791 1.00 5.30 C ATOM 126 CG PRO A 9 14.457 -3.450 7.040 1.00 40.01 C ATOM 127 CD PRO A 9 15.066 -2.183 7.575 1.00 74.31 C ATOM 0 HA PRO A 9 13.212 -1.016 5.163 1.00 60.04 H new ATOM 0 HB2 PRO A 9 12.915 -3.746 5.583 1.00 5.30 H new ATOM 0 HB3 PRO A 9 14.406 -3.098 4.928 1.00 5.30 H new ATOM 0 HG2 PRO A 9 13.771 -3.889 7.764 1.00 40.01 H new ATOM 0 HG3 PRO A 9 15.225 -4.196 6.836 1.00 40.01 H new ATOM 0 HD2 PRO A 9 15.099 -2.182 8.665 1.00 74.31 H new ATOM 0 HD3 PRO A 9 16.090 -2.050 7.225 1.00 74.31 H new ATOM 135 N ILE A 10 11.156 -0.512 6.564 1.00 55.40 N ATOM 136 CA ILE A 10 9.777 -0.405 7.024 1.00 34.45 C ATOM 137 C ILE A 10 8.856 0.060 5.901 1.00 3.13 C ATOM 138 O ILE A 10 9.022 1.154 5.361 1.00 11.22 O ATOM 139 CB ILE A 10 9.653 0.568 8.211 1.00 12.32 C ATOM 140 CG1 ILE A 10 10.256 1.927 7.849 1.00 11.13 C ATOM 141 CG2 ILE A 10 10.334 -0.009 9.443 1.00 3.40 C ATOM 142 CD1 ILE A 10 9.256 3.061 7.887 1.00 11.43 C ATOM 0 H ILE A 10 11.566 0.369 6.253 1.00 55.40 H new ATOM 0 HA ILE A 10 9.475 -1.401 7.348 1.00 34.45 H new ATOM 0 HB ILE A 10 8.596 0.709 8.437 1.00 12.32 H new ATOM 0 HG12 ILE A 10 11.071 2.149 8.538 1.00 11.13 H new ATOM 0 HG13 ILE A 10 10.689 1.869 6.851 1.00 11.13 H new ATOM 0 HG21 ILE A 10 10.238 0.691 10.273 1.00 3.40 H new ATOM 0 HG22 ILE A 10 9.863 -0.955 9.709 1.00 3.40 H new ATOM 0 HG23 ILE A 10 11.390 -0.176 9.230 1.00 3.40 H new ATOM 0 HD11 ILE A 10 9.753 3.994 7.620 1.00 11.43 H new ATOM 0 HD12 ILE A 10 8.453 2.862 7.178 1.00 11.43 H new ATOM 0 HD13 ILE A 10 8.840 3.146 8.891 1.00 11.43 H new ATOM 154 N CYS A 11 7.884 -0.777 5.555 1.00 22.20 N ATOM 155 CA CYS A 11 6.935 -0.452 4.497 1.00 22.31 C ATOM 156 C CYS A 11 5.586 -0.045 5.083 1.00 42.03 C ATOM 157 O CYS A 11 5.211 -0.485 6.169 1.00 34.05 O ATOM 158 CB CYS A 11 6.756 -1.648 3.559 1.00 43.40 C ATOM 159 SG CYS A 11 8.320 -2.345 2.936 1.00 10.52 S ATOM 0 H CYS A 11 7.733 -1.686 5.992 1.00 22.20 H new ATOM 0 HA CYS A 11 7.334 0.389 3.930 1.00 22.31 H new ATOM 0 HB2 CYS A 11 6.206 -2.429 4.084 1.00 43.40 H new ATOM 0 HB3 CYS A 11 6.143 -1.342 2.711 1.00 43.40 H new ATOM 164 N PHE A 12 4.862 0.798 4.355 1.00 52.25 N ATOM 165 CA PHE A 12 3.555 1.266 4.801 1.00 32.03 C ATOM 166 C PHE A 12 2.449 0.330 4.322 1.00 22.34 C ATOM 167 O PHE A 12 2.626 -0.455 3.390 1.00 31.14 O ATOM 168 CB PHE A 12 3.295 2.684 4.289 1.00 12.35 C ATOM 169 CG PHE A 12 3.799 3.757 5.213 1.00 73.53 C ATOM 170 CD1 PHE A 12 5.158 3.993 5.345 1.00 35.44 C ATOM 171 CD2 PHE A 12 2.914 4.528 5.948 1.00 35.14 C ATOM 172 CE1 PHE A 12 5.625 4.979 6.194 1.00 74.21 C ATOM 173 CE2 PHE A 12 3.375 5.516 6.798 1.00 74.30 C ATOM 174 CZ PHE A 12 4.732 5.741 6.922 1.00 72.41 C ATOM 0 H PHE A 12 5.158 1.171 3.453 1.00 52.25 H new ATOM 0 HA PHE A 12 3.553 1.274 5.891 1.00 32.03 H new ATOM 0 HB2 PHE A 12 3.769 2.803 3.315 1.00 12.35 H new ATOM 0 HB3 PHE A 12 2.223 2.817 4.140 1.00 12.35 H new ATOM 0 HD1 PHE A 12 5.860 3.400 4.778 1.00 35.44 H new ATOM 0 HD2 PHE A 12 1.852 4.355 5.856 1.00 35.14 H new ATOM 0 HE1 PHE A 12 6.687 5.153 6.288 1.00 74.21 H new ATOM 0 HE2 PHE A 12 2.674 6.111 7.365 1.00 74.30 H new ATOM 0 HZ PHE A 12 5.094 6.511 7.587 1.00 72.41 H new ATOM 184 N PRO A 13 1.280 0.413 4.975 1.00 23.21 N ATOM 185 CA PRO A 13 0.122 -0.419 4.634 1.00 25.11 C ATOM 186 C PRO A 13 -0.489 -0.039 3.290 1.00 10.30 C ATOM 187 O PRO A 13 -0.992 -0.895 2.562 1.00 43.54 O ATOM 188 CB PRO A 13 -0.864 -0.136 5.770 1.00 72.23 C ATOM 189 CG PRO A 13 -0.491 1.218 6.267 1.00 31.53 C ATOM 190 CD PRO A 13 0.999 1.326 6.096 1.00 71.43 C ATOM 0 HA PRO A 13 0.390 -1.471 4.536 1.00 25.11 H new ATOM 0 HB2 PRO A 13 -1.894 -0.157 5.415 1.00 72.23 H new ATOM 0 HB3 PRO A 13 -0.784 -0.883 6.559 1.00 72.23 H new ATOM 0 HG2 PRO A 13 -1.006 1.996 5.703 1.00 31.53 H new ATOM 0 HG3 PRO A 13 -0.774 1.342 7.312 1.00 31.53 H new ATOM 0 HD2 PRO A 13 1.305 2.347 5.869 1.00 71.43 H new ATOM 0 HD3 PRO A 13 1.530 1.028 7.000 1.00 71.43 H new ATOM 198 N ASP A 14 -0.442 1.249 2.967 1.00 13.15 N ATOM 199 CA ASP A 14 -0.991 1.743 1.709 1.00 24.54 C ATOM 200 C ASP A 14 -0.260 1.128 0.520 1.00 61.41 C ATOM 201 O ASP A 14 -0.840 0.946 -0.551 1.00 53.14 O ATOM 202 CB ASP A 14 -0.894 3.268 1.650 1.00 73.20 C ATOM 203 CG ASP A 14 0.540 3.756 1.608 1.00 3.24 C ATOM 204 OD1 ASP A 14 1.129 3.777 0.507 1.00 72.32 O ATOM 205 OD2 ASP A 14 1.074 4.119 2.677 1.00 23.12 O ATOM 0 H ASP A 14 -0.029 1.970 3.559 1.00 13.15 H new ATOM 0 HA ASP A 14 -2.040 1.451 1.659 1.00 24.54 H new ATOM 0 HB2 ASP A 14 -1.423 3.629 0.768 1.00 73.20 H new ATOM 0 HB3 ASP A 14 -1.395 3.695 2.519 1.00 73.20 H new TER 210 ASP A 14