USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 76 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 2 SEC H2 : A 2 SEC N : A 1 GLY C :(H bumps) USER MOD NoAdj-H: A 2 SEC H : A 2 SEC N : A 1 GLY C :(H bumps) USER MOD NoAdj-H: A 8 SEC H2 : A 8 SEC N : A 7 ARG C :(H bumps) USER MOD NoAdj-H: A 8 SEC H : A 8 SEC N : A 7 ARG C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -179:sc= 0 (180deg=-0.0162) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.264 6.244 -0.597 1.00 0.00 N ATOM 2 CA GLY A 1 -1.264 5.799 -1.548 1.00 0.00 C ATOM 3 C GLY A 1 -1.315 4.290 -1.650 1.00 0.00 C ATOM 4 O GLY A 1 -2.389 3.700 -1.737 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.273 7.283 -0.544 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.476 5.848 0.341 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.676 5.921 -0.905 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.242 6.176 -1.249 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -1.046 6.222 -2.529 1.00 0.00 H new ATOM 8 N SEC A 2 -0.145 3.669 -1.628 1.00 0.00 N ATOM 9 CA SEC A 2 -0.040 2.217 -1.713 1.00 0.00 C ATOM 10 CB SEC A 2 1.434 1.803 -1.806 1.00 0.00 C ATOM 11 SE SEC A 2 1.703 -0.152 -1.823 1.00 0.00 SE ATOM 12 C SEC A 2 -0.709 1.557 -0.512 1.00 0.00 C ATOM 13 O SEC A 2 -1.431 0.577 -0.646 1.00 0.00 O ATOM 0 HA SEC A 2 -0.556 1.881 -2.613 1.00 0.00 H new ATOM 18 N CYS A 3 -0.473 2.118 0.660 1.00 0.00 N ATOM 19 CA CYS A 3 -1.050 1.598 1.894 1.00 0.00 C ATOM 20 C CYS A 3 -2.556 1.856 1.955 1.00 0.00 C ATOM 21 O CYS A 3 -3.256 1.309 2.803 1.00 0.00 O ATOM 22 CB CYS A 3 -0.360 2.239 3.096 1.00 0.00 C ATOM 23 SG CYS A 3 1.461 2.212 3.000 1.00 0.00 S ATOM 0 H CYS A 3 0.118 2.940 0.787 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.893 0.520 1.916 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.694 3.272 3.187 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.674 1.722 4.002 1.00 0.00 H new ATOM 28 N SER A 4 -3.043 2.701 1.056 1.00 0.00 N ATOM 29 CA SER A 4 -4.457 3.045 1.007 1.00 0.00 C ATOM 30 C SER A 4 -5.233 2.076 0.115 1.00 0.00 C ATOM 31 O SER A 4 -6.450 1.946 0.240 1.00 0.00 O ATOM 32 CB SER A 4 -4.618 4.470 0.500 1.00 0.00 C ATOM 33 OG SER A 4 -3.752 5.354 1.196 1.00 0.00 O ATOM 0 H SER A 4 -2.475 3.163 0.346 1.00 0.00 H new ATOM 0 HA SER A 4 -4.865 2.969 2.015 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.402 4.507 -0.568 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.652 4.791 0.627 1.00 0.00 H new ATOM 0 HG SER A 4 -3.870 6.265 0.854 1.00 0.00 H new ATOM 39 N ASP A 5 -4.524 1.402 -0.781 1.00 0.00 N ATOM 40 CA ASP A 5 -5.149 0.449 -1.689 1.00 0.00 C ATOM 41 C ASP A 5 -5.216 -0.934 -1.048 1.00 0.00 C ATOM 42 O ASP A 5 -4.251 -1.384 -0.436 1.00 0.00 O ATOM 43 CB ASP A 5 -4.370 0.368 -2.996 1.00 0.00 C ATOM 44 CG ASP A 5 -4.988 -0.615 -3.967 1.00 0.00 C ATOM 45 OD1 ASP A 5 -5.953 -0.246 -4.671 1.00 0.00 O ATOM 46 OD2 ASP A 5 -4.533 -1.776 -4.006 1.00 0.00 O ATOM 0 H ASP A 5 -3.515 1.498 -0.899 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.161 0.794 -1.899 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.331 1.355 -3.456 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -3.342 0.073 -2.787 1.00 0.00 H new ATOM 51 N PRO A 6 -6.366 -1.615 -1.167 1.00 0.00 N ATOM 52 CA PRO A 6 -6.577 -2.947 -0.581 1.00 0.00 C ATOM 53 C PRO A 6 -5.529 -3.990 -0.989 1.00 0.00 C ATOM 54 O PRO A 6 -5.058 -4.753 -0.148 1.00 0.00 O ATOM 55 CB PRO A 6 -7.955 -3.354 -1.112 1.00 0.00 C ATOM 56 CG PRO A 6 -8.645 -2.068 -1.406 1.00 0.00 C ATOM 57 CD PRO A 6 -7.570 -1.124 -1.863 1.00 0.00 C ATOM 0 HA PRO A 6 -6.499 -2.904 0.505 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -7.868 -3.970 -2.007 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -8.506 -3.939 -0.375 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -9.405 -2.199 -2.177 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -9.152 -1.685 -0.521 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.447 -1.149 -2.946 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.799 -0.093 -1.592 1.00 0.00 H new ATOM 65 N ARG A 7 -5.177 -4.046 -2.271 1.00 0.00 N ATOM 66 CA ARG A 7 -4.206 -5.025 -2.733 1.00 0.00 C ATOM 67 C ARG A 7 -2.778 -4.507 -2.615 1.00 0.00 C ATOM 68 O ARG A 7 -1.832 -5.280 -2.610 1.00 0.00 O ATOM 69 CB ARG A 7 -4.508 -5.462 -4.167 1.00 0.00 C ATOM 70 CG ARG A 7 -4.151 -4.433 -5.226 1.00 0.00 C ATOM 71 CD ARG A 7 -4.706 -4.813 -6.591 1.00 0.00 C ATOM 72 NE ARG A 7 -4.409 -3.807 -7.619 1.00 0.00 N ATOM 73 CZ ARG A 7 -4.857 -2.545 -7.593 1.00 0.00 C ATOM 74 NH1 ARG A 7 -5.631 -2.129 -6.601 1.00 0.00 N ATOM 75 NH2 ARG A 7 -4.527 -1.700 -8.564 1.00 0.00 N ATOM 0 H ARG A 7 -5.546 -3.432 -2.997 1.00 0.00 H new ATOM 0 HA ARG A 7 -4.292 -5.896 -2.083 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -3.964 -6.383 -4.375 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -5.570 -5.694 -4.247 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.542 -3.459 -4.933 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.067 -4.336 -5.288 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -4.288 -5.773 -6.895 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.786 -4.944 -6.517 1.00 0.00 H new ATOM 0 HE ARG A 7 -3.823 -4.088 -8.405 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.889 -2.771 -5.852 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -5.969 -1.167 -6.587 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -3.931 -2.012 -9.331 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -4.869 -0.739 -8.542 1.00 0.00 H new ATOM 89 N SEC A 8 -2.613 -3.204 -2.517 1.00 0.00 N ATOM 90 CA SEC A 8 -1.279 -2.639 -2.394 1.00 0.00 C ATOM 91 CB SEC A 8 -1.225 -1.236 -3.009 1.00 0.00 C ATOM 92 SE SEC A 8 0.557 -0.768 -3.737 1.00 0.00 SE ATOM 93 C SEC A 8 -0.890 -2.608 -0.919 1.00 0.00 C ATOM 94 O SEC A 8 0.275 -2.444 -0.569 1.00 0.00 O ATOM 0 HA SEC A 8 -0.568 -3.259 -2.939 1.00 0.00 H new ATOM 99 N ALA A 9 -1.891 -2.786 -0.059 1.00 0.00 N ATOM 100 CA ALA A 9 -1.698 -2.792 1.385 1.00 0.00 C ATOM 101 C ALA A 9 -0.709 -3.870 1.820 1.00 0.00 C ATOM 102 O ALA A 9 0.045 -3.670 2.772 1.00 0.00 O ATOM 103 CB ALA A 9 -3.029 -2.987 2.094 1.00 0.00 C ATOM 0 H ALA A 9 -2.859 -2.930 -0.347 1.00 0.00 H new ATOM 0 HA ALA A 9 -1.279 -1.825 1.664 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.870 -2.989 3.172 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.705 -2.174 1.829 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.467 -3.937 1.790 1.00 0.00 H new ATOM 109 N TRP A 10 -0.707 -5.012 1.126 1.00 0.00 N ATOM 110 CA TRP A 10 0.203 -6.099 1.467 1.00 0.00 C ATOM 111 C TRP A 10 1.650 -5.669 1.223 1.00 0.00 C ATOM 112 O TRP A 10 2.587 -6.232 1.785 1.00 0.00 O ATOM 113 CB TRP A 10 -0.160 -7.408 0.720 1.00 0.00 C ATOM 114 CG TRP A 10 0.252 -7.500 -0.732 1.00 0.00 C ATOM 115 CD1 TRP A 10 1.501 -7.307 -1.250 1.00 0.00 C ATOM 116 CD2 TRP A 10 -0.586 -7.860 -1.846 1.00 0.00 C ATOM 117 NE1 TRP A 10 1.490 -7.498 -2.609 1.00 0.00 N ATOM 118 CE2 TRP A 10 0.225 -7.842 -2.999 1.00 0.00 C ATOM 119 CE3 TRP A 10 -1.942 -8.188 -1.986 1.00 0.00 C ATOM 120 CZ2 TRP A 10 -0.272 -8.139 -4.266 1.00 0.00 C ATOM 121 CZ3 TRP A 10 -2.430 -8.483 -3.245 1.00 0.00 C ATOM 122 CH2 TRP A 10 -1.597 -8.458 -4.370 1.00 0.00 C ATOM 0 H TRP A 10 -1.320 -5.203 0.333 1.00 0.00 H new ATOM 0 HA TRP A 10 0.096 -6.320 2.529 1.00 0.00 H new ATOM 0 HB2 TRP A 10 0.294 -8.242 1.256 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -1.240 -7.543 0.776 1.00 0.00 H new ATOM 0 HD1 TRP A 10 2.374 -7.042 -0.672 1.00 0.00 H new ATOM 0 HE1 TRP A 10 2.295 -7.399 -3.228 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -2.594 -8.210 -1.125 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 0.368 -8.118 -5.136 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -3.473 -8.737 -3.363 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -2.010 -8.696 -5.339 1.00 0.00 H new ATOM 133 N ARG A 11 1.810 -4.645 0.392 1.00 0.00 N ATOM 134 CA ARG A 11 3.116 -4.095 0.068 1.00 0.00 C ATOM 135 C ARG A 11 3.394 -2.887 0.971 1.00 0.00 C ATOM 136 O ARG A 11 4.077 -1.936 0.587 1.00 0.00 O ATOM 137 CB ARG A 11 3.136 -3.686 -1.410 1.00 0.00 C ATOM 138 CG ARG A 11 4.495 -3.254 -1.933 1.00 0.00 C ATOM 139 CD ARG A 11 4.362 -2.554 -3.273 1.00 0.00 C ATOM 140 NE ARG A 11 5.643 -2.046 -3.761 1.00 0.00 N ATOM 141 CZ ARG A 11 5.776 -1.321 -4.872 1.00 0.00 C ATOM 142 NH1 ARG A 11 4.702 -0.995 -5.586 1.00 0.00 N ATOM 143 NH2 ARG A 11 6.980 -0.911 -5.260 1.00 0.00 N ATOM 0 H ARG A 11 1.035 -4.174 -0.075 1.00 0.00 H new ATOM 0 HA ARG A 11 3.893 -4.841 0.236 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.782 -4.525 -2.009 1.00 0.00 H new ATOM 0 HB3 ARG A 11 2.430 -2.869 -1.556 1.00 0.00 H new ATOM 0 HG2 ARG A 11 4.970 -2.586 -1.215 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.143 -4.124 -2.036 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.946 -3.248 -4.004 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.657 -1.728 -3.181 1.00 0.00 H new ATOM 0 HE ARG A 11 6.482 -2.258 -3.221 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.777 -1.300 -5.284 1.00 0.00 H new ATOM 0 HH12 ARG A 11 4.804 -0.440 -6.436 1.00 0.00 H new ATOM 0 HH21 ARG A 11 7.803 -1.151 -4.707 1.00 0.00 H new ATOM 0 HH22 ARG A 11 7.080 -0.356 -6.110 1.00 0.00 H new ATOM 157 N CYS A 12 2.848 -2.933 2.175 1.00 0.00 N ATOM 158 CA CYS A 12 3.014 -1.854 3.136 1.00 0.00 C ATOM 159 C CYS A 12 2.949 -2.394 4.558 1.00 0.00 C ATOM 160 O CYS A 12 2.906 -3.609 4.767 1.00 0.00 O ATOM 161 CB CYS A 12 1.929 -0.793 2.928 1.00 0.00 C ATOM 162 SG CYS A 12 1.993 0.595 4.110 1.00 0.00 S ATOM 0 H CYS A 12 2.282 -3.712 2.512 1.00 0.00 H new ATOM 0 HA CYS A 12 3.992 -1.398 2.981 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.015 -0.397 1.916 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.952 -1.271 3.001 1.00 0.00 H new TER 167 CYS A 12