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=-0.0273) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.163 6.340 -2.212 1.00 0.00 N ATOM 2 CA GLY A 1 -1.326 5.781 -1.548 1.00 0.00 C ATOM 3 C GLY A 1 -1.363 4.271 -1.651 1.00 0.00 C ATOM 4 O GLY A 1 -2.431 3.671 -1.751 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.209 7.378 -2.178 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.700 6.016 -1.731 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.145 6.027 -3.204 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.320 6.073 -0.498 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -2.231 6.197 -1.990 1.00 0.00 H new ATOM 8 N SEC A 2 -0.188 3.661 -1.626 1.00 0.00 N ATOM 9 CA SEC A 2 -0.072 2.210 -1.719 1.00 0.00 C ATOM 10 CB SEC A 2 1.404 1.805 -1.812 1.00 0.00 C ATOM 11 SE SEC A 2 1.673 -0.145 -1.990 1.00 0.00 SE ATOM 12 C SEC A 2 -0.735 1.540 -0.522 1.00 0.00 C ATOM 13 O SEC A 2 -1.439 0.547 -0.659 1.00 0.00 O ATOM 0 HA SEC A 2 -0.585 1.877 -2.622 1.00 0.00 H new ATOM 18 N CYS A 3 -0.514 2.103 0.651 1.00 0.00 N ATOM 19 CA CYS A 3 -1.087 1.571 1.881 1.00 0.00 C ATOM 20 C CYS A 3 -2.590 1.844 1.961 1.00 0.00 C ATOM 21 O CYS A 3 -3.279 1.325 2.835 1.00 0.00 O ATOM 22 CB CYS A 3 -0.375 2.186 3.082 1.00 0.00 C ATOM 23 SG CYS A 3 1.445 2.106 2.972 1.00 0.00 S ATOM 0 H CYS A 3 0.062 2.935 0.782 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.947 0.490 1.886 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.679 3.228 3.180 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.699 1.673 3.988 1.00 0.00 H new ATOM 28 N SER A 4 -3.084 2.668 1.047 1.00 0.00 N ATOM 29 CA SER A 4 -4.496 3.020 1.011 1.00 0.00 C ATOM 30 C SER A 4 -5.289 2.029 0.161 1.00 0.00 C ATOM 31 O SER A 4 -6.483 1.825 0.381 1.00 0.00 O ATOM 32 CB SER A 4 -4.658 4.430 0.463 1.00 0.00 C ATOM 33 OG SER A 4 -3.755 5.324 1.096 1.00 0.00 O ATOM 0 H SER A 4 -2.524 3.107 0.317 1.00 0.00 H new ATOM 0 HA SER A 4 -4.888 2.979 2.027 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.482 4.429 -0.613 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.682 4.770 0.618 1.00 0.00 H new ATOM 0 HG SER A 4 -3.874 6.224 0.728 1.00 0.00 H new ATOM 39 N ASP A 5 -4.620 1.415 -0.807 1.00 0.00 N ATOM 40 CA ASP A 5 -5.262 0.448 -1.687 1.00 0.00 C ATOM 41 C ASP A 5 -5.205 -0.947 -1.074 1.00 0.00 C ATOM 42 O ASP A 5 -4.156 -1.379 -0.608 1.00 0.00 O ATOM 43 CB ASP A 5 -4.580 0.442 -3.049 1.00 0.00 C ATOM 44 CG ASP A 5 -5.170 -0.596 -3.981 1.00 0.00 C ATOM 45 OD1 ASP A 5 -6.348 -0.454 -4.377 1.00 0.00 O ATOM 46 OD2 ASP A 5 -4.464 -1.574 -4.304 1.00 0.00 O ATOM 0 H ASP A 5 -3.631 1.570 -1.002 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.306 0.735 -1.813 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.671 1.429 -3.503 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -3.515 0.248 -2.919 1.00 0.00 H new ATOM 51 N PRO A 6 -6.345 -1.654 -1.044 1.00 0.00 N ATOM 52 CA PRO A 6 -6.450 -2.998 -0.456 1.00 0.00 C ATOM 53 C PRO A 6 -5.401 -4.000 -0.953 1.00 0.00 C ATOM 54 O PRO A 6 -4.819 -4.732 -0.154 1.00 0.00 O ATOM 55 CB PRO A 6 -7.848 -3.454 -0.876 1.00 0.00 C ATOM 56 CG PRO A 6 -8.621 -2.194 -1.038 1.00 0.00 C ATOM 57 CD PRO A 6 -7.644 -1.176 -1.554 1.00 0.00 C ATOM 0 HA PRO A 6 -6.279 -2.957 0.620 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -7.817 -4.022 -1.806 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -8.297 -4.100 -0.122 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -9.448 -2.330 -1.735 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -9.053 -1.876 -0.089 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.654 -1.127 -2.643 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.875 -0.176 -1.187 1.00 0.00 H new ATOM 65 N ARG A 7 -5.171 -4.058 -2.262 1.00 0.00 N ATOM 66 CA ARG A 7 -4.209 -5.006 -2.806 1.00 0.00 C ATOM 67 C ARG A 7 -2.783 -4.470 -2.730 1.00 0.00 C ATOM 68 O ARG A 7 -1.825 -5.226 -2.806 1.00 0.00 O ATOM 69 CB ARG A 7 -4.565 -5.381 -4.244 1.00 0.00 C ATOM 70 CG ARG A 7 -4.128 -4.357 -5.279 1.00 0.00 C ATOM 71 CD ARG A 7 -4.642 -4.695 -6.671 1.00 0.00 C ATOM 72 NE ARG A 7 -6.111 -4.682 -6.756 1.00 0.00 N ATOM 73 CZ ARG A 7 -6.875 -3.606 -6.523 1.00 0.00 C ATOM 74 NH1 ARG A 7 -6.327 -2.465 -6.133 1.00 0.00 N ATOM 75 NH2 ARG A 7 -8.194 -3.684 -6.667 1.00 0.00 N ATOM 0 H ARG A 7 -5.631 -3.468 -2.955 1.00 0.00 H new ATOM 0 HA ARG A 7 -4.258 -5.905 -2.191 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.106 -6.341 -4.482 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -5.644 -5.517 -4.316 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.491 -3.371 -4.989 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.039 -4.303 -5.298 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -4.235 -3.981 -7.387 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -4.275 -5.680 -6.960 1.00 0.00 H new ATOM 0 HE ARG A 7 -6.580 -5.552 -7.010 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.317 -2.401 -6.008 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -6.915 -1.650 -5.958 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -8.625 -4.563 -6.955 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -8.776 -2.865 -6.490 1.00 0.00 H new ATOM 89 N SEC A 8 -2.635 -3.170 -2.588 1.00 0.00 N ATOM 90 CA SEC A 8 -1.309 -2.581 -2.508 1.00 0.00 C ATOM 91 CB SEC A 8 -1.322 -1.160 -3.081 1.00 0.00 C ATOM 92 SE SEC A 8 0.411 -0.615 -3.870 1.00 0.00 SE ATOM 93 C SEC A 8 -0.848 -2.580 -1.052 1.00 0.00 C ATOM 94 O SEC A 8 0.348 -2.568 -0.761 1.00 0.00 O ATOM 0 HA SEC A 8 -0.610 -3.171 -3.100 1.00 0.00 H new ATOM 99 N ALA A 9 -1.823 -2.597 -0.147 1.00 0.00 N ATOM 100 CA ALA A 9 -1.579 -2.592 1.292 1.00 0.00 C ATOM 101 C ALA A 9 -0.700 -3.754 1.745 1.00 0.00 C ATOM 102 O ALA A 9 0.045 -3.616 2.715 1.00 0.00 O ATOM 103 CB ALA A 9 -2.898 -2.612 2.048 1.00 0.00 C ATOM 0 H ALA A 9 -2.812 -2.615 -0.394 1.00 0.00 H new ATOM 0 HA ALA A 9 -1.038 -1.673 1.518 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.703 -2.608 3.120 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.483 -1.731 1.782 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.455 -3.511 1.784 1.00 0.00 H new ATOM 109 N TRP A 10 -0.786 -4.899 1.061 1.00 0.00 N ATOM 110 CA TRP A 10 0.018 -6.055 1.439 1.00 0.00 C ATOM 111 C TRP A 10 1.506 -5.735 1.292 1.00 0.00 C ATOM 112 O TRP A 10 2.356 -6.350 1.933 1.00 0.00 O ATOM 113 CB TRP A 10 -0.396 -7.333 0.664 1.00 0.00 C ATOM 114 CG TRP A 10 0.056 -7.441 -0.773 1.00 0.00 C ATOM 115 CD1 TRP A 10 1.319 -7.256 -1.260 1.00 0.00 C ATOM 116 CD2 TRP A 10 -0.751 -7.815 -1.902 1.00 0.00 C ATOM 117 NE1 TRP A 10 1.343 -7.465 -2.616 1.00 0.00 N ATOM 118 CE2 TRP A 10 0.088 -7.812 -3.034 1.00 0.00 C ATOM 119 CE3 TRP A 10 -2.103 -8.145 -2.072 1.00 0.00 C ATOM 120 CZ2 TRP A 10 -0.376 -8.126 -4.309 1.00 0.00 C ATOM 121 CZ3 TRP A 10 -2.560 -8.456 -3.339 1.00 0.00 C ATOM 122 CH2 TRP A 10 -1.699 -8.446 -4.442 1.00 0.00 C ATOM 0 H TRP A 10 -1.395 -5.045 0.256 1.00 0.00 H new ATOM 0 HA TRP A 10 -0.172 -6.274 2.490 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -0.011 -8.197 1.206 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -1.484 -7.403 0.683 1.00 0.00 H new ATOM 0 HD1 TRP A 10 2.177 -6.984 -0.663 1.00 0.00 H new ATOM 0 HE1 TRP A 10 2.164 -7.376 -3.215 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -2.776 -8.156 -1.227 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 0.286 -8.117 -5.163 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -3.600 -8.711 -3.480 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -2.087 -8.696 -5.418 1.00 0.00 H new ATOM 133 N ARG A 11 1.803 -4.740 0.464 1.00 0.00 N ATOM 134 CA ARG A 11 3.169 -4.297 0.244 1.00 0.00 C ATOM 135 C ARG A 11 3.416 -3.015 1.046 1.00 0.00 C ATOM 136 O ARG A 11 3.992 -2.045 0.552 1.00 0.00 O ATOM 137 CB ARG A 11 3.409 -4.062 -1.252 1.00 0.00 C ATOM 138 CG ARG A 11 4.861 -3.785 -1.613 1.00 0.00 C ATOM 139 CD ARG A 11 5.012 -3.434 -3.083 1.00 0.00 C ATOM 140 NE ARG A 11 4.131 -2.332 -3.477 1.00 0.00 N ATOM 141 CZ ARG A 11 4.140 -1.764 -4.683 1.00 0.00 C ATOM 142 NH1 ARG A 11 5.022 -2.154 -5.600 1.00 0.00 N ATOM 143 NH2 ARG A 11 3.272 -0.802 -4.970 1.00 0.00 N ATOM 0 H ARG A 11 1.105 -4.222 -0.070 1.00 0.00 H new ATOM 0 HA ARG A 11 3.866 -5.064 0.581 1.00 0.00 H new ATOM 0 HB2 ARG A 11 3.069 -4.937 -1.805 1.00 0.00 H new ATOM 0 HB3 ARG A 11 2.798 -3.221 -1.579 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.239 -2.966 -1.002 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.468 -4.661 -1.383 1.00 0.00 H new ATOM 0 HD2 ARG A 11 6.047 -3.161 -3.286 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.789 -4.311 -3.690 1.00 0.00 H new ATOM 0 HE ARG A 11 3.470 -1.977 -2.786 1.00 0.00 H new ATOM 0 HH11 ARG A 11 5.694 -2.890 -5.381 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.026 -1.717 -6.522 1.00 0.00 H new ATOM 0 HH21 ARG A 11 2.598 -0.497 -4.268 1.00 0.00 H new ATOM 0 HH22 ARG A 11 3.279 -0.367 -5.893 1.00 0.00 H new ATOM 157 N CYS A 12 2.956 -3.020 2.287 1.00 0.00 N ATOM 158 CA CYS A 12 3.104 -1.872 3.171 1.00 0.00 C ATOM 159 C CYS A 12 3.177 -2.327 4.621 1.00 0.00 C ATOM 160 O CYS A 12 3.231 -3.528 4.899 1.00 0.00 O ATOM 161 CB CYS A 12 1.933 -0.901 2.985 1.00 0.00 C ATOM 162 SG CYS A 12 1.945 0.517 4.134 1.00 0.00 S ATOM 0 H CYS A 12 2.473 -3.813 2.709 1.00 0.00 H new ATOM 0 HA CYS A 12 4.031 -1.358 2.916 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.947 -0.525 1.962 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.999 -1.448 3.111 1.00 0.00 H new TER 167 CYS A 12