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+ -176:sc= 0 (180deg=-0.0148) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.102 6.168 -0.541 1.00 0.00 N ATOM 2 CA GLY A 1 -1.143 5.775 -1.472 1.00 0.00 C ATOM 3 C GLY A 1 -1.245 4.272 -1.607 1.00 0.00 C ATOM 4 O GLY A 1 -2.337 3.717 -1.690 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.111 7.202 -0.426 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.271 5.716 0.380 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.824 5.868 -0.908 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.100 6.174 -1.136 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.940 6.214 -2.449 1.00 0.00 H new ATOM 8 N SEC A 2 -0.094 3.614 -1.619 1.00 0.00 N ATOM 9 CA SEC A 2 -0.042 2.162 -1.740 1.00 0.00 C ATOM 10 CB SEC A 2 1.411 1.695 -1.888 1.00 0.00 C ATOM 11 SE SEC A 2 1.582 -0.251 -2.185 1.00 0.00 SE ATOM 12 C SEC A 2 -0.696 1.503 -0.530 1.00 0.00 C ATOM 13 O SEC A 2 -1.394 0.504 -0.652 1.00 0.00 O ATOM 0 HA SEC A 2 -0.594 1.866 -2.632 1.00 0.00 H new ATOM 18 N CYS A 3 -0.470 2.083 0.635 1.00 0.00 N ATOM 19 CA CYS A 3 -1.033 1.566 1.876 1.00 0.00 C ATOM 20 C CYS A 3 -2.540 1.825 1.955 1.00 0.00 C ATOM 21 O CYS A 3 -3.224 1.302 2.831 1.00 0.00 O ATOM 22 CB CYS A 3 -0.330 2.212 3.067 1.00 0.00 C ATOM 23 SG CYS A 3 1.491 2.194 2.948 1.00 0.00 S ATOM 0 H CYS A 3 0.103 2.919 0.751 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.877 0.488 1.898 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.668 3.244 3.160 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.630 1.695 3.978 1.00 0.00 H new ATOM 28 N SER A 4 -3.044 2.646 1.043 1.00 0.00 N ATOM 29 CA SER A 4 -4.458 2.991 1.014 1.00 0.00 C ATOM 30 C SER A 4 -5.263 2.002 0.169 1.00 0.00 C ATOM 31 O SER A 4 -6.457 1.812 0.397 1.00 0.00 O ATOM 32 CB SER A 4 -4.629 4.404 0.474 1.00 0.00 C ATOM 33 OG SER A 4 -3.758 5.305 1.140 1.00 0.00 O ATOM 0 H SER A 4 -2.490 3.088 0.309 1.00 0.00 H new ATOM 0 HA SER A 4 -4.840 2.940 2.033 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.424 4.417 -0.596 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.662 4.726 0.605 1.00 0.00 H new ATOM 0 HG SER A 4 -3.881 6.207 0.778 1.00 0.00 H new ATOM 39 N ASP A 5 -4.608 1.378 -0.802 1.00 0.00 N ATOM 40 CA ASP A 5 -5.278 0.414 -1.669 1.00 0.00 C ATOM 41 C ASP A 5 -5.224 -0.975 -1.045 1.00 0.00 C ATOM 42 O ASP A 5 -4.171 -1.416 -0.599 1.00 0.00 O ATOM 43 CB ASP A 5 -4.630 0.403 -3.055 1.00 0.00 C ATOM 44 CG ASP A 5 -5.331 -0.529 -4.031 1.00 0.00 C ATOM 45 OD1 ASP A 5 -5.284 -1.766 -3.828 1.00 0.00 O ATOM 46 OD2 ASP A 5 -5.928 -0.028 -5.007 1.00 0.00 O ATOM 0 H ASP A 5 -3.619 1.520 -1.009 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.322 0.708 -1.780 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.635 1.415 -3.460 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -3.587 0.103 -2.960 1.00 0.00 H new ATOM 51 N PRO A 6 -6.371 -1.668 -0.985 1.00 0.00 N ATOM 52 CA PRO A 6 -6.479 -3.006 -0.385 1.00 0.00 C ATOM 53 C PRO A 6 -5.459 -4.026 -0.903 1.00 0.00 C ATOM 54 O PRO A 6 -4.881 -4.776 -0.117 1.00 0.00 O ATOM 55 CB PRO A 6 -7.895 -3.446 -0.763 1.00 0.00 C ATOM 56 CG PRO A 6 -8.653 -2.174 -0.919 1.00 0.00 C ATOM 57 CD PRO A 6 -7.675 -1.179 -1.476 1.00 0.00 C ATOM 0 HA PRO A 6 -6.278 -2.960 0.685 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -7.897 -4.025 -1.687 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -8.334 -4.077 0.010 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -9.502 -2.305 -1.590 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -9.052 -1.837 0.038 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.709 -1.149 -2.565 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.884 -0.169 -1.123 1.00 0.00 H new ATOM 65 N ARG A 7 -5.245 -4.075 -2.214 1.00 0.00 N ATOM 66 CA ARG A 7 -4.306 -5.031 -2.779 1.00 0.00 C ATOM 67 C ARG A 7 -2.885 -4.482 -2.789 1.00 0.00 C ATOM 68 O ARG A 7 -1.925 -5.224 -2.958 1.00 0.00 O ATOM 69 CB ARG A 7 -4.736 -5.447 -4.185 1.00 0.00 C ATOM 70 CG ARG A 7 -4.468 -4.408 -5.261 1.00 0.00 C ATOM 71 CD ARG A 7 -5.084 -4.814 -6.593 1.00 0.00 C ATOM 72 NE ARG A 7 -4.838 -3.827 -7.652 1.00 0.00 N ATOM 73 CZ ARG A 7 -5.257 -2.556 -7.608 1.00 0.00 C ATOM 74 NH1 ARG A 7 -5.959 -2.120 -6.573 1.00 0.00 N ATOM 75 NH2 ARG A 7 -4.975 -1.724 -8.605 1.00 0.00 N ATOM 0 H ARG A 7 -5.704 -3.471 -2.896 1.00 0.00 H new ATOM 0 HA ARG A 7 -4.313 -5.915 -2.141 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.219 -6.369 -4.451 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -5.802 -5.672 -4.173 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.874 -3.446 -4.949 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.393 -4.276 -5.381 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -4.678 -5.778 -6.898 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -6.159 -4.946 -6.467 1.00 0.00 H new ATOM 0 HE ARG A 7 -4.314 -4.129 -8.474 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -6.182 -2.753 -5.805 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -6.276 -1.151 -6.544 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -4.438 -2.053 -9.407 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -5.296 -0.756 -8.568 1.00 0.00 H new ATOM 89 N SEC A 8 -2.745 -3.187 -2.607 1.00 0.00 N ATOM 90 CA SEC A 8 -1.426 -2.580 -2.591 1.00 0.00 C ATOM 91 CB SEC A 8 -1.492 -1.149 -3.132 1.00 0.00 C ATOM 92 SE SEC A 8 0.186 -0.564 -4.002 1.00 0.00 SE ATOM 93 C SEC A 8 -0.883 -2.599 -1.164 1.00 0.00 C ATOM 94 O SEC A 8 0.326 -2.670 -0.940 1.00 0.00 O ATOM 0 HA SEC A 8 -0.754 -3.148 -3.234 1.00 0.00 H new ATOM 99 N ALA A 9 -1.808 -2.532 -0.209 1.00 0.00 N ATOM 100 CA ALA A 9 -1.496 -2.519 1.218 1.00 0.00 C ATOM 101 C ALA A 9 -0.635 -3.696 1.663 1.00 0.00 C ATOM 102 O ALA A 9 0.100 -3.575 2.642 1.00 0.00 O ATOM 103 CB ALA A 9 -2.782 -2.484 2.031 1.00 0.00 C ATOM 0 H ALA A 9 -2.807 -2.485 -0.407 1.00 0.00 H new ATOM 0 HA ALA A 9 -0.909 -1.618 1.397 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.540 -2.475 3.094 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.347 -1.587 1.779 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.381 -3.366 1.803 1.00 0.00 H new ATOM 109 N TRP A 10 -0.720 -4.835 0.971 1.00 0.00 N ATOM 110 CA TRP A 10 0.073 -5.993 1.362 1.00 0.00 C ATOM 111 C TRP A 10 1.571 -5.702 1.209 1.00 0.00 C ATOM 112 O TRP A 10 2.409 -6.391 1.785 1.00 0.00 O ATOM 113 CB TRP A 10 -0.377 -7.286 0.635 1.00 0.00 C ATOM 114 CG TRP A 10 0.026 -7.438 -0.808 1.00 0.00 C ATOM 115 CD1 TRP A 10 1.275 -7.305 -1.334 1.00 0.00 C ATOM 116 CD2 TRP A 10 -0.827 -7.814 -1.902 1.00 0.00 C ATOM 117 NE1 TRP A 10 1.254 -7.548 -2.685 1.00 0.00 N ATOM 118 CE2 TRP A 10 -0.024 -7.864 -3.058 1.00 0.00 C ATOM 119 CE3 TRP A 10 -2.192 -8.102 -2.023 1.00 0.00 C ATOM 120 CZ2 TRP A 10 -0.536 -8.193 -4.310 1.00 0.00 C ATOM 121 CZ3 TRP A 10 -2.698 -8.431 -3.268 1.00 0.00 C ATOM 122 CH2 TRP A 10 -1.872 -8.474 -4.396 1.00 0.00 C ATOM 0 H TRP A 10 -1.317 -4.975 0.156 1.00 0.00 H new ATOM 0 HA TRP A 10 -0.107 -6.183 2.420 1.00 0.00 H new ATOM 0 HB2 TRP A 10 0.017 -8.139 1.188 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -1.464 -7.344 0.690 1.00 0.00 H new ATOM 0 HD1 TRP A 10 2.157 -7.045 -0.768 1.00 0.00 H new ATOM 0 HE1 TRP A 10 2.060 -7.501 -3.309 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -2.839 -8.068 -1.159 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 0.099 -8.225 -5.183 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -3.749 -8.659 -3.371 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -2.297 -8.734 -5.354 1.00 0.00 H new ATOM 133 N ARG A 11 1.893 -4.639 0.472 1.00 0.00 N ATOM 134 CA ARG A 11 3.278 -4.215 0.295 1.00 0.00 C ATOM 135 C ARG A 11 3.550 -3.010 1.189 1.00 0.00 C ATOM 136 O ARG A 11 4.307 -2.109 0.829 1.00 0.00 O ATOM 137 CB ARG A 11 3.564 -3.833 -1.161 1.00 0.00 C ATOM 138 CG ARG A 11 3.424 -4.977 -2.145 1.00 0.00 C ATOM 139 CD ARG A 11 3.824 -4.553 -3.547 1.00 0.00 C ATOM 140 NE ARG A 11 3.059 -3.396 -4.014 1.00 0.00 N ATOM 141 CZ ARG A 11 3.234 -2.817 -5.203 1.00 0.00 C ATOM 142 NH1 ARG A 11 4.144 -3.293 -6.048 1.00 0.00 N ATOM 143 NH2 ARG A 11 2.503 -1.763 -5.544 1.00 0.00 N ATOM 0 H ARG A 11 1.210 -4.056 -0.012 1.00 0.00 H new ATOM 0 HA ARG A 11 3.927 -5.048 0.565 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.885 -3.032 -1.454 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.576 -3.434 -1.228 1.00 0.00 H new ATOM 0 HG2 ARG A 11 4.046 -5.813 -1.825 1.00 0.00 H new ATOM 0 HG3 ARG A 11 2.393 -5.330 -2.150 1.00 0.00 H new ATOM 0 HD2 ARG A 11 4.887 -4.314 -3.563 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.674 -5.386 -4.233 1.00 0.00 H new ATOM 0 HE ARG A 11 2.349 -3.009 -3.393 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.709 -4.101 -5.787 1.00 0.00 H new ATOM 0 HH12 ARG A 11 4.277 -2.850 -6.957 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.806 -1.395 -4.897 1.00 0.00 H new ATOM 0 HH22 ARG A 11 2.638 -1.321 -6.453 1.00 0.00 H new ATOM 157 N CYS A 12 2.908 -2.992 2.346 1.00 0.00 N ATOM 158 CA CYS A 12 3.052 -1.893 3.291 1.00 0.00 C ATOM 159 C CYS A 12 2.853 -2.388 4.717 1.00 0.00 C ATOM 160 O CYS A 12 2.710 -3.590 4.950 1.00 0.00 O ATOM 161 CB CYS A 12 2.034 -0.795 2.966 1.00 0.00 C ATOM 162 SG CYS A 12 2.056 0.625 4.110 1.00 0.00 S ATOM 0 H CYS A 12 2.277 -3.731 2.656 1.00 0.00 H new ATOM 0 HA CYS A 12 4.059 -1.484 3.206 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.220 -0.433 1.955 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.035 -1.232 2.969 1.00 0.00 H new TER 167 CYS A 12