USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 94 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 Single : A 1 ASP N :NH3+ 141:sc= -0.0356 (180deg=-0.14) USER MOD Single : A 2 LYS NZ :NH3+ -121:sc=-0.00128 (180deg=-0.967) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -3.667 -3.113 4.263 1.00 99.99 N ATOM 2 CA ASP A 1 -5.090 -3.382 3.917 1.00 99.99 C ATOM 3 C ASP A 1 -5.308 -3.060 2.444 1.00 99.99 C ATOM 4 O ASP A 1 -5.333 -3.979 1.626 1.00 99.99 O ATOM 5 CB ASP A 1 -6.071 -2.627 4.889 1.00 99.99 C ATOM 6 CG ASP A 1 -5.945 -3.121 6.338 1.00 99.99 C ATOM 7 OD1 ASP A 1 -6.276 -4.309 6.600 1.00 99.99 O ATOM 8 OD2 ASP A 1 -5.518 -2.308 7.200 1.00 99.99 O ATOM 0 H1 ASP A 1 -3.615 -2.687 5.210 1.00 99.99 H new ATOM 0 H2 ASP A 1 -3.133 -4.005 4.255 1.00 99.99 H new ATOM 0 H3 ASP A 1 -3.258 -2.459 3.566 1.00 99.99 H new ATOM 0 HA ASP A 1 -5.319 -4.438 4.059 1.00 99.99 H new ATOM 0 HB2 ASP A 1 -5.865 -1.557 4.852 1.00 99.99 H new ATOM 0 HB3 ASP A 1 -7.097 -2.766 4.547 1.00 99.99 H new ATOM 15 N LYS A 2 -5.465 -1.742 2.075 1.00 99.99 N ATOM 16 CA LYS A 2 -5.673 -1.203 0.734 1.00 99.99 C ATOM 17 C LYS A 2 -4.690 -0.039 0.551 1.00 99.99 C ATOM 18 O LYS A 2 -3.731 -0.183 -0.211 1.00 99.99 O ATOM 19 CB LYS A 2 -7.158 -0.781 0.421 1.00 99.99 C ATOM 20 CG LYS A 2 -8.208 -1.929 0.333 1.00 99.99 C ATOM 21 CD LYS A 2 -8.010 -3.008 -0.769 1.00 99.99 C ATOM 22 CE LYS A 2 -8.226 -2.587 -2.238 1.00 99.99 C ATOM 23 NZ LYS A 2 -7.102 -1.762 -2.771 1.00 99.99 N ATOM 0 H LYS A 2 -5.444 -1.000 2.775 1.00 99.99 H new ATOM 0 HA LYS A 2 -5.481 -1.995 0.010 1.00 99.99 H new ATOM 0 HB2 LYS A 2 -7.482 -0.081 1.191 1.00 99.99 H new ATOM 0 HB3 LYS A 2 -7.166 -0.240 -0.525 1.00 99.99 H new ATOM 0 HG2 LYS A 2 -8.232 -2.436 1.298 1.00 99.99 H new ATOM 0 HG3 LYS A 2 -9.188 -1.476 0.186 1.00 99.99 H new ATOM 0 HD2 LYS A 2 -6.996 -3.397 -0.678 1.00 99.99 H new ATOM 0 HD3 LYS A 2 -8.688 -3.834 -0.554 1.00 99.99 H new ATOM 0 HE2 LYS A 2 -8.341 -3.479 -2.854 1.00 99.99 H new ATOM 0 HE3 LYS A 2 -9.155 -2.023 -2.317 1.00 99.99 H new ATOM 0 HZ1 LYS A 2 -7.466 -0.839 -3.083 1.00 99.99 H new ATOM 0 HZ2 LYS A 2 -6.392 -1.620 -2.025 1.00 99.99 H new ATOM 0 HZ3 LYS A 2 -6.664 -2.252 -3.577 1.00 99.99 H new ATOM 37 N ASN A 3 -4.930 1.126 1.229 1.00 99.99 N ATOM 38 CA ASN A 3 -4.092 2.299 1.213 1.00 99.99 C ATOM 39 C ASN A 3 -2.923 2.025 2.148 1.00 99.99 C ATOM 40 O ASN A 3 -1.820 2.429 1.762 1.00 99.99 O ATOM 41 CB ASN A 3 -4.831 3.635 1.568 1.00 99.99 C ATOM 42 CG ASN A 3 -5.900 3.987 0.507 1.00 99.99 C ATOM 43 OD1 ASN A 3 -5.568 4.447 -0.591 1.00 99.99 O ATOM 44 ND2 ASN A 3 -7.200 3.777 0.878 1.00 99.99 N ATOM 0 H ASN A 3 -5.755 1.245 1.817 1.00 99.99 H new ATOM 0 HA ASN A 3 -3.751 2.468 0.192 1.00 99.99 H new ATOM 0 HB2 ASN A 3 -5.303 3.543 2.546 1.00 99.99 H new ATOM 0 HB3 ASN A 3 -4.106 4.446 1.639 1.00 99.99 H new ATOM 0 HD21 ASN A 3 -7.957 4.003 0.233 1.00 99.99 H new ATOM 0 HD22 ASN A 3 -7.412 3.394 1.799 1.00 99.99 H new ATOM 51 N PRO A 4 -3.033 1.333 3.346 1.00 99.99 N ATOM 52 CA PRO A 4 -1.860 0.821 4.118 1.00 99.99 C ATOM 53 C PRO A 4 -0.975 -0.276 3.464 1.00 99.99 C ATOM 54 O PRO A 4 0.187 -0.388 3.868 1.00 99.99 O ATOM 55 CB PRO A 4 -2.471 0.308 5.451 1.00 99.99 C ATOM 56 CG PRO A 4 -3.752 1.128 5.640 1.00 99.99 C ATOM 57 CD PRO A 4 -4.244 1.328 4.203 1.00 99.99 C ATOM 0 HA PRO A 4 -1.144 1.637 4.211 1.00 99.99 H new ATOM 0 HB2 PRO A 4 -2.689 -0.759 5.401 1.00 99.99 H new ATOM 0 HB3 PRO A 4 -1.782 0.454 6.283 1.00 99.99 H new ATOM 0 HG2 PRO A 4 -4.485 0.598 6.248 1.00 99.99 H new ATOM 0 HG3 PRO A 4 -3.554 2.078 6.135 1.00 99.99 H new ATOM 0 HD2 PRO A 4 -4.924 0.528 3.910 1.00 99.99 H new ATOM 0 HD3 PRO A 4 -4.793 2.265 4.107 1.00 99.99 H new ATOM 65 N PHE A 5 -1.498 -1.001 2.430 1.00 99.99 N ATOM 66 CA PHE A 5 -0.809 -1.879 1.511 1.00 99.99 C ATOM 67 C PHE A 5 0.014 -0.986 0.573 1.00 99.99 C ATOM 68 O PHE A 5 1.201 -1.267 0.378 1.00 99.99 O ATOM 69 CB PHE A 5 -1.841 -2.855 0.824 1.00 99.99 C ATOM 70 CG PHE A 5 -1.487 -3.406 -0.546 1.00 99.99 C ATOM 71 CD1 PHE A 5 -0.342 -4.197 -0.746 1.00 99.99 C ATOM 72 CD2 PHE A 5 -2.289 -3.076 -1.657 1.00 99.99 C ATOM 73 CE1 PHE A 5 0.026 -4.595 -2.034 1.00 99.99 C ATOM 74 CE2 PHE A 5 -1.927 -3.483 -2.943 1.00 99.99 C ATOM 75 CZ PHE A 5 -0.768 -4.236 -3.131 1.00 99.99 C ATOM 0 H PHE A 5 -2.497 -0.963 2.225 1.00 99.99 H new ATOM 0 HA PHE A 5 -0.105 -2.555 1.998 1.00 99.99 H new ATOM 0 HB2 PHE A 5 -2.001 -3.700 1.494 1.00 99.99 H new ATOM 0 HB3 PHE A 5 -2.793 -2.331 0.739 1.00 99.99 H new ATOM 0 HD1 PHE A 5 0.257 -4.499 0.101 1.00 99.99 H new ATOM 0 HD2 PHE A 5 -3.193 -2.503 -1.512 1.00 99.99 H new ATOM 0 HE1 PHE A 5 0.922 -5.179 -2.184 1.00 99.99 H new ATOM 0 HE2 PHE A 5 -2.542 -3.216 -3.789 1.00 99.99 H new ATOM 0 HZ PHE A 5 -0.482 -4.543 -4.126 1.00 99.99 H new ATOM 85 N LYS A 6 -0.613 0.072 -0.026 1.00 99.99 N ATOM 86 CA LYS A 6 -0.032 1.026 -0.955 1.00 99.99 C ATOM 87 C LYS A 6 1.128 1.819 -0.330 1.00 99.99 C ATOM 88 O LYS A 6 1.955 2.337 -1.085 1.00 99.99 O ATOM 89 CB LYS A 6 -1.145 1.945 -1.590 1.00 99.99 C ATOM 90 CG LYS A 6 -0.799 2.735 -2.886 1.00 99.99 C ATOM 91 CD LYS A 6 -0.449 1.878 -4.126 1.00 99.99 C ATOM 92 CE LYS A 6 -0.058 2.687 -5.374 1.00 99.99 C ATOM 93 NZ LYS A 6 0.267 1.792 -6.504 1.00 99.99 N ATOM 0 H LYS A 6 -1.597 0.272 0.155 1.00 99.99 H new ATOM 0 HA LYS A 6 0.416 0.463 -1.774 1.00 99.99 H new ATOM 0 HB2 LYS A 6 -2.011 1.319 -1.804 1.00 99.99 H new ATOM 0 HB3 LYS A 6 -1.452 2.666 -0.833 1.00 99.99 H new ATOM 0 HG2 LYS A 6 -1.646 3.373 -3.137 1.00 99.99 H new ATOM 0 HG3 LYS A 6 0.044 3.393 -2.673 1.00 99.99 H new ATOM 0 HD2 LYS A 6 0.374 1.210 -3.869 1.00 99.99 H new ATOM 0 HD3 LYS A 6 -1.305 1.249 -4.370 1.00 99.99 H new ATOM 0 HE2 LYS A 6 -0.877 3.349 -5.654 1.00 99.99 H new ATOM 0 HE3 LYS A 6 0.800 3.320 -5.148 1.00 99.99 H new ATOM 0 HZ1 LYS A 6 0.528 2.362 -7.334 1.00 99.99 H new ATOM 0 HZ2 LYS A 6 1.064 1.177 -6.242 1.00 99.99 H new ATOM 0 HZ3 LYS A 6 -0.562 1.206 -6.732 1.00 99.99 H new ATOM 107 N GLU A 7 1.219 1.928 1.038 1.00 99.99 N ATOM 108 CA GLU A 7 2.255 2.565 1.825 1.00 99.99 C ATOM 109 C GLU A 7 3.609 1.896 1.569 1.00 99.99 C ATOM 110 O GLU A 7 4.607 2.612 1.472 1.00 99.99 O ATOM 111 CB GLU A 7 1.865 2.601 3.345 1.00 99.99 C ATOM 112 CG GLU A 7 2.542 3.670 4.254 1.00 99.99 C ATOM 113 CD GLU A 7 3.986 3.335 4.644 1.00 99.99 C ATOM 114 OE1 GLU A 7 4.194 2.324 5.367 1.00 99.99 O ATOM 115 OE2 GLU A 7 4.897 4.103 4.233 1.00 99.99 O ATOM 0 H GLU A 7 0.495 1.530 1.636 1.00 99.99 H new ATOM 0 HA GLU A 7 2.352 3.604 1.511 1.00 99.99 H new ATOM 0 HB2 GLU A 7 0.786 2.745 3.409 1.00 99.99 H new ATOM 0 HB3 GLU A 7 2.081 1.620 3.767 1.00 99.99 H new ATOM 0 HG2 GLU A 7 2.530 4.630 3.739 1.00 99.99 H new ATOM 0 HG3 GLU A 7 1.950 3.788 5.161 1.00 99.99 H new ATOM 122 N LEU A 8 3.649 0.526 1.449 1.00 99.99 N ATOM 123 CA LEU A 8 4.812 -0.316 1.166 1.00 99.99 C ATOM 124 C LEU A 8 5.378 0.031 -0.205 1.00 99.99 C ATOM 125 O LEU A 8 6.598 0.178 -0.327 1.00 99.99 O ATOM 126 CB LEU A 8 4.537 -1.869 1.243 1.00 99.99 C ATOM 127 CG LEU A 8 4.285 -2.513 2.647 1.00 99.99 C ATOM 128 CD1 LEU A 8 5.503 -2.405 3.603 1.00 99.99 C ATOM 129 CD2 LEU A 8 2.964 -2.086 3.333 1.00 99.99 C ATOM 0 H LEU A 8 2.802 -0.032 1.559 1.00 99.99 H new ATOM 0 HA LEU A 8 5.530 -0.099 1.957 1.00 99.99 H new ATOM 0 HB2 LEU A 8 3.669 -2.084 0.619 1.00 99.99 H new ATOM 0 HB3 LEU A 8 5.388 -2.379 0.792 1.00 99.99 H new ATOM 0 HG LEU A 8 4.155 -3.571 2.421 1.00 99.99 H new ATOM 0 HD11 LEU A 8 5.259 -2.871 4.557 1.00 99.99 H new ATOM 0 HD12 LEU A 8 6.360 -2.913 3.160 1.00 99.99 H new ATOM 0 HD13 LEU A 8 5.747 -1.355 3.764 1.00 99.99 H new ATOM 0 HD21 LEU A 8 2.878 -2.583 4.299 1.00 99.99 H new ATOM 0 HD22 LEU A 8 2.963 -1.006 3.480 1.00 99.99 H new ATOM 0 HD23 LEU A 8 2.120 -2.368 2.704 1.00 99.99 H new ATOM 141 N LYS A 9 4.491 0.161 -1.239 1.00 99.99 N ATOM 142 CA LYS A 9 4.806 0.487 -2.626 1.00 99.99 C ATOM 143 C LYS A 9 5.380 1.897 -2.729 1.00 99.99 C ATOM 144 O LYS A 9 6.321 2.093 -3.499 1.00 99.99 O ATOM 145 CB LYS A 9 3.590 0.316 -3.605 1.00 99.99 C ATOM 146 CG LYS A 9 3.155 -1.154 -3.858 1.00 99.99 C ATOM 147 CD LYS A 9 2.002 -1.312 -4.872 1.00 99.99 C ATOM 148 CE LYS A 9 1.749 -2.757 -5.333 1.00 99.99 C ATOM 149 NZ LYS A 9 0.569 -2.837 -6.230 1.00 99.99 N ATOM 0 H LYS A 9 3.490 0.030 -1.097 1.00 99.99 H new ATOM 0 HA LYS A 9 5.557 -0.237 -2.943 1.00 99.99 H new ATOM 0 HB2 LYS A 9 2.739 0.867 -3.204 1.00 99.99 H new ATOM 0 HB3 LYS A 9 3.845 0.774 -4.561 1.00 99.99 H new ATOM 0 HG2 LYS A 9 4.016 -1.719 -4.215 1.00 99.99 H new ATOM 0 HG3 LYS A 9 2.853 -1.599 -2.910 1.00 99.99 H new ATOM 0 HD2 LYS A 9 1.087 -0.921 -4.426 1.00 99.99 H new ATOM 0 HD3 LYS A 9 2.218 -0.698 -5.746 1.00 99.99 H new ATOM 0 HE2 LYS A 9 2.630 -3.135 -5.852 1.00 99.99 H new ATOM 0 HE3 LYS A 9 1.592 -3.396 -4.464 1.00 99.99 H new ATOM 0 HZ1 LYS A 9 0.423 -3.824 -6.525 1.00 99.99 H new ATOM 0 HZ2 LYS A 9 -0.275 -2.498 -5.725 1.00 99.99 H new ATOM 0 HZ3 LYS A 9 0.731 -2.245 -7.070 1.00 99.99 H new ATOM 163 N GLY A 10 4.810 2.879 -1.961 1.00 99.99 N ATOM 164 CA GLY A 10 5.206 4.271 -1.887 1.00 99.99 C ATOM 165 C GLY A 10 6.610 4.431 -1.364 1.00 99.99 C ATOM 166 O GLY A 10 7.369 5.238 -1.909 1.00 99.99 O ATOM 0 H GLY A 10 4.017 2.678 -1.352 1.00 99.99 H new ATOM 0 HA2 GLY A 10 5.134 4.722 -2.877 1.00 99.99 H new ATOM 0 HA3 GLY A 10 4.514 4.811 -1.240 1.00 99.99 H new ATOM 170 N GLY A 11 6.949 3.673 -0.282 1.00 99.99 N ATOM 171 CA GLY A 11 8.205 3.686 0.436 1.00 99.99 C ATOM 172 C GLY A 11 9.306 3.144 -0.423 1.00 99.99 C ATOM 173 O GLY A 11 10.354 3.784 -0.564 1.00 99.99 O ATOM 0 H GLY A 11 6.292 3.002 0.117 1.00 99.99 H new ATOM 0 HA2 GLY A 11 8.444 4.704 0.744 1.00 99.99 H new ATOM 0 HA3 GLY A 11 8.118 3.090 1.344 1.00 99.99 H new ATOM 177 N CYS A 12 9.080 1.927 -0.999 1.00 99.99 N ATOM 178 CA CYS A 12 10.014 1.131 -1.791 1.00 99.99 C ATOM 179 C CYS A 12 10.154 1.723 -3.215 1.00 99.99 C ATOM 180 O CYS A 12 11.310 2.091 -3.566 1.00 99.99 O ATOM 181 CB CYS A 12 9.616 -0.367 -1.895 1.00 99.99 C ATOM 182 SG CYS A 12 9.664 -1.247 -0.302 1.00 99.99 S ATOM 183 OXT CYS A 12 9.142 1.809 -3.961 1.00 99.99 O ATOM 0 H CYS A 12 8.177 1.463 -0.905 1.00 99.99 H new ATOM 0 HA CYS A 12 10.968 1.175 -1.265 1.00 99.99 H new ATOM 0 HB2 CYS A 12 8.611 -0.439 -2.310 1.00 99.99 H new ATOM 0 HB3 CYS A 12 10.287 -0.865 -2.596 1.00 99.99 H new ATOM 0 HG CYS A 12 9.316 -2.487 -0.481 1.00 99.99 H new TER 188 CYS A 12