USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 109 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+ 172:sc= -0.529 (180deg=-0.599) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 164:sc= -0.0843 (180deg=-0.372) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.516 0.090 2.237 1.00 0.00 N ATOM 2 CA GLY A 1 -7.737 -0.665 3.175 1.00 0.00 C ATOM 3 C GLY A 1 -6.731 -1.511 2.446 1.00 0.00 C ATOM 4 O GLY A 1 -6.416 -2.627 2.859 1.00 0.00 O ATOM 0 H2 GLY A 1 -9.294 0.566 2.736 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.227 0.010 3.863 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.390 -1.298 3.776 1.00 0.00 H new ATOM 8 N ARG A 2 -6.227 -0.988 1.344 1.00 0.00 N ATOM 9 CA ARG A 2 -5.274 -1.725 0.547 1.00 0.00 C ATOM 10 C ARG A 2 -3.913 -1.135 0.811 1.00 0.00 C ATOM 11 O ARG A 2 -3.582 -0.098 0.244 1.00 0.00 O ATOM 12 CB ARG A 2 -5.536 -1.582 -0.957 1.00 0.00 C ATOM 13 CG ARG A 2 -6.984 -1.490 -1.399 1.00 0.00 C ATOM 14 CD ARG A 2 -7.025 -1.304 -2.903 1.00 0.00 C ATOM 15 NE ARG A 2 -8.259 -0.686 -3.380 1.00 0.00 N ATOM 16 CZ ARG A 2 -8.365 0.023 -4.517 1.00 0.00 C ATOM 17 NH1 ARG A 2 -7.344 0.100 -5.367 1.00 0.00 N ATOM 18 NH2 ARG A 2 -9.489 0.644 -4.794 1.00 0.00 N ATOM 0 H ARG A 2 -6.461 -0.062 0.985 1.00 0.00 H new ATOM 0 HA ARG A 2 -5.351 -2.779 0.816 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -5.018 -0.690 -1.308 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.081 -2.434 -1.462 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -7.523 -2.394 -1.116 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -7.478 -0.655 -0.902 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -6.178 -0.689 -3.208 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -6.904 -2.274 -3.385 1.00 0.00 H new ATOM 0 HE ARG A 2 -9.098 -0.800 -2.811 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -6.470 -0.382 -5.159 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -7.436 0.641 -6.227 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -10.276 0.587 -4.148 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -9.575 1.183 -5.655 1.00 0.00 H new ATOM 32 N CYS A 3 -3.165 -1.714 1.681 1.00 0.00 N ATOM 33 CA CYS A 3 -1.844 -1.214 1.955 1.00 0.00 C ATOM 34 C CYS A 3 -0.811 -2.139 1.398 1.00 0.00 C ATOM 35 O CYS A 3 -0.847 -3.346 1.635 1.00 0.00 O ATOM 36 CB CYS A 3 -1.628 -0.990 3.447 1.00 0.00 C ATOM 37 SG CYS A 3 -2.645 0.351 4.137 1.00 0.00 S ATOM 0 H CYS A 3 -3.435 -2.536 2.221 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.743 -0.246 1.464 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.850 -1.914 3.980 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.576 -0.765 3.624 1.00 0.00 H new ATOM 42 N TYR A 4 0.078 -1.604 0.622 1.00 0.00 N ATOM 43 CA TYR A 4 1.126 -2.397 0.067 1.00 0.00 C ATOM 44 C TYR A 4 2.388 -2.276 0.868 1.00 0.00 C ATOM 45 O TYR A 4 2.656 -1.237 1.500 1.00 0.00 O ATOM 46 CB TYR A 4 1.392 -2.062 -1.396 1.00 0.00 C ATOM 47 CG TYR A 4 0.293 -2.496 -2.331 1.00 0.00 C ATOM 48 CD1 TYR A 4 -0.574 -1.580 -2.899 1.00 0.00 C ATOM 49 CD2 TYR A 4 0.125 -3.836 -2.644 1.00 0.00 C ATOM 50 CE1 TYR A 4 -1.574 -1.988 -3.754 1.00 0.00 C ATOM 51 CE2 TYR A 4 -0.868 -4.250 -3.495 1.00 0.00 C ATOM 52 CZ TYR A 4 -1.715 -3.324 -4.050 1.00 0.00 C ATOM 53 OH TYR A 4 -2.713 -3.734 -4.892 1.00 0.00 O ATOM 0 H TYR A 4 0.098 -0.619 0.359 1.00 0.00 H new ATOM 0 HA TYR A 4 0.786 -3.432 0.111 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.534 -0.986 -1.492 1.00 0.00 H new ATOM 0 HB3 TYR A 4 2.325 -2.535 -1.703 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -0.465 -0.530 -2.669 1.00 0.00 H new ATOM 0 HD2 TYR A 4 0.789 -4.568 -2.209 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -2.244 -1.262 -4.190 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -0.982 -5.299 -3.727 1.00 0.00 H new ATOM 0 HH TYR A 4 -2.673 -4.708 -4.997 1.00 0.00 H new ATOM 63 N LYS A 5 3.129 -3.340 0.889 1.00 0.00 N ATOM 64 CA LYS A 5 4.410 -3.380 1.515 1.00 0.00 C ATOM 65 C LYS A 5 5.420 -2.881 0.511 1.00 0.00 C ATOM 66 O LYS A 5 5.945 -3.634 -0.308 1.00 0.00 O ATOM 67 CB LYS A 5 4.733 -4.802 1.962 1.00 0.00 C ATOM 68 CG LYS A 5 3.776 -5.342 3.011 1.00 0.00 C ATOM 69 CD LYS A 5 3.977 -6.827 3.232 1.00 0.00 C ATOM 70 CE LYS A 5 3.007 -7.365 4.265 1.00 0.00 C ATOM 71 NZ LYS A 5 3.072 -8.837 4.362 1.00 0.00 N ATOM 0 H LYS A 5 2.852 -4.224 0.461 1.00 0.00 H new ATOM 0 HA LYS A 5 4.429 -2.751 2.405 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.715 -5.460 1.093 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.747 -4.827 2.360 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.926 -4.810 3.950 1.00 0.00 H new ATOM 0 HG3 LYS A 5 2.749 -5.155 2.699 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.841 -7.359 2.290 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.000 -7.013 3.559 1.00 0.00 H new ATOM 0 HE2 LYS A 5 3.231 -6.926 5.237 1.00 0.00 H new ATOM 0 HE3 LYS A 5 1.993 -7.062 4.004 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 2.395 -9.168 5.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 2.834 -9.256 3.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 4.033 -9.125 4.635 1.00 0.00 H new ATOM 85 N SER A 6 5.580 -1.603 0.497 1.00 0.00 N ATOM 86 CA SER A 6 6.442 -0.933 -0.420 1.00 0.00 C ATOM 87 C SER A 6 7.055 0.242 0.311 1.00 0.00 C ATOM 88 O SER A 6 6.717 0.479 1.484 1.00 0.00 O ATOM 89 CB SER A 6 5.603 -0.432 -1.610 1.00 0.00 C ATOM 90 OG SER A 6 4.872 -1.501 -2.214 1.00 0.00 O ATOM 0 H SER A 6 5.101 -0.974 1.142 1.00 0.00 H new ATOM 0 HA SER A 6 7.223 -1.596 -0.791 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.911 0.339 -1.271 1.00 0.00 H new ATOM 0 HB3 SER A 6 6.257 0.029 -2.351 1.00 0.00 H new ATOM 0 HG SER A 6 4.347 -1.155 -2.966 1.00 0.00 H new ATOM 96 N LYS A 7 7.946 0.944 -0.319 1.00 0.00 N ATOM 97 CA LYS A 7 8.503 2.124 0.262 1.00 0.00 C ATOM 98 C LYS A 7 8.276 3.301 -0.684 1.00 0.00 C ATOM 99 O LYS A 7 8.801 3.305 -1.798 1.00 0.00 O ATOM 100 CB LYS A 7 9.988 1.935 0.556 1.00 0.00 C ATOM 101 CG LYS A 7 10.611 3.124 1.247 1.00 0.00 C ATOM 102 CD LYS A 7 12.060 2.882 1.579 1.00 0.00 C ATOM 103 CE LYS A 7 12.658 4.081 2.285 1.00 0.00 C ATOM 104 NZ LYS A 7 11.947 4.408 3.543 1.00 0.00 N ATOM 0 H LYS A 7 8.305 0.716 -1.246 1.00 0.00 H new ATOM 0 HA LYS A 7 8.008 2.328 1.211 1.00 0.00 H new ATOM 0 HB2 LYS A 7 10.119 1.050 1.179 1.00 0.00 H new ATOM 0 HB3 LYS A 7 10.516 1.748 -0.379 1.00 0.00 H new ATOM 0 HG2 LYS A 7 10.527 4.002 0.607 1.00 0.00 H new ATOM 0 HG3 LYS A 7 10.060 3.343 2.162 1.00 0.00 H new ATOM 0 HD2 LYS A 7 12.150 1.999 2.212 1.00 0.00 H new ATOM 0 HD3 LYS A 7 12.618 2.677 0.665 1.00 0.00 H new ATOM 0 HE2 LYS A 7 13.707 3.884 2.505 1.00 0.00 H new ATOM 0 HE3 LYS A 7 12.628 4.943 1.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 12.536 5.042 4.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 11.046 4.878 3.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 11.759 3.533 4.073 1.00 0.00 H new ATOM 118 N PRO A 8 7.426 4.279 -0.314 1.00 0.00 N ATOM 119 CA PRO A 8 6.645 4.270 0.949 1.00 0.00 C ATOM 120 C PRO A 8 5.455 3.284 0.875 1.00 0.00 C ATOM 121 O PRO A 8 5.096 2.822 -0.232 1.00 0.00 O ATOM 122 CB PRO A 8 6.124 5.714 1.023 1.00 0.00 C ATOM 123 CG PRO A 8 5.995 6.127 -0.393 1.00 0.00 C ATOM 124 CD PRO A 8 7.162 5.505 -1.101 1.00 0.00 C ATOM 0 HA PRO A 8 7.235 3.958 1.811 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.167 5.766 1.542 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.815 6.360 1.565 1.00 0.00 H new ATOM 0 HG2 PRO A 8 5.051 5.785 -0.817 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.012 7.213 -0.488 1.00 0.00 H new ATOM 0 HD2 PRO A 8 6.925 5.273 -2.139 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.026 6.169 -1.112 1.00 0.00 H new ATOM 132 N PRO A 9 4.860 2.905 2.027 1.00 0.00 N ATOM 133 CA PRO A 9 3.715 2.013 2.046 1.00 0.00 C ATOM 134 C PRO A 9 2.474 2.728 1.540 1.00 0.00 C ATOM 135 O PRO A 9 1.885 3.556 2.238 1.00 0.00 O ATOM 136 CB PRO A 9 3.552 1.618 3.528 1.00 0.00 C ATOM 137 CG PRO A 9 4.763 2.157 4.220 1.00 0.00 C ATOM 138 CD PRO A 9 5.245 3.308 3.388 1.00 0.00 C ATOM 0 HA PRO A 9 3.855 1.145 1.402 1.00 0.00 H new ATOM 0 HB2 PRO A 9 2.639 2.040 3.949 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.484 0.536 3.641 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.520 2.483 5.231 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.534 1.391 4.308 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.773 4.246 3.682 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.322 3.451 3.479 1.00 0.00 H new ATOM 146 N ILE A 10 2.130 2.458 0.316 1.00 0.00 N ATOM 147 CA ILE A 10 1.005 3.088 -0.312 1.00 0.00 C ATOM 148 C ILE A 10 -0.275 2.395 0.107 1.00 0.00 C ATOM 149 O ILE A 10 -0.393 1.158 0.003 1.00 0.00 O ATOM 150 CB ILE A 10 1.152 3.075 -1.857 1.00 0.00 C ATOM 151 CG1 ILE A 10 2.465 3.773 -2.256 1.00 0.00 C ATOM 152 CG2 ILE A 10 -0.046 3.757 -2.526 1.00 0.00 C ATOM 153 CD1 ILE A 10 2.756 3.755 -3.736 1.00 0.00 C ATOM 0 H ILE A 10 2.623 1.792 -0.278 1.00 0.00 H new ATOM 0 HA ILE A 10 0.966 4.128 0.011 1.00 0.00 H new ATOM 0 HB ILE A 10 1.179 2.040 -2.199 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.429 4.809 -1.918 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.291 3.294 -1.730 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.081 3.735 -3.608 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.962 3.230 -2.257 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.110 4.792 -2.189 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.699 4.268 -3.928 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.828 2.723 -4.080 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.952 4.261 -4.271 1.00 0.00 H new ATOM 165 N CYS A 11 -1.192 3.164 0.612 1.00 0.00 N ATOM 166 CA CYS A 11 -2.459 2.668 1.030 1.00 0.00 C ATOM 167 C CYS A 11 -3.560 3.278 0.195 1.00 0.00 C ATOM 168 O CYS A 11 -3.514 4.455 -0.167 1.00 0.00 O ATOM 169 CB CYS A 11 -2.705 2.938 2.524 1.00 0.00 C ATOM 170 SG CYS A 11 -1.594 2.030 3.664 1.00 0.00 S ATOM 0 H CYS A 11 -1.075 4.168 0.745 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.460 1.588 0.885 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.596 4.007 2.708 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.737 2.677 2.761 1.00 0.00 H new ATOM 175 N PHE A 12 -4.491 2.463 -0.175 1.00 0.00 N ATOM 176 CA PHE A 12 -5.660 2.902 -0.863 1.00 0.00 C ATOM 177 C PHE A 12 -6.798 2.858 0.137 1.00 0.00 C ATOM 178 O PHE A 12 -6.932 1.847 0.849 1.00 0.00 O ATOM 179 CB PHE A 12 -5.976 2.009 -2.066 1.00 0.00 C ATOM 180 CG PHE A 12 -4.934 1.998 -3.161 1.00 0.00 C ATOM 181 CD1 PHE A 12 -5.167 2.661 -4.353 1.00 0.00 C ATOM 182 CD2 PHE A 12 -3.735 1.316 -3.008 1.00 0.00 C ATOM 183 CE1 PHE A 12 -4.232 2.647 -5.367 1.00 0.00 C ATOM 184 CE2 PHE A 12 -2.796 1.306 -4.018 1.00 0.00 C ATOM 185 CZ PHE A 12 -3.045 1.968 -5.196 1.00 0.00 C ATOM 0 H PHE A 12 -4.461 1.458 -0.005 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.510 3.909 -1.253 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.116 0.988 -1.711 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -6.925 2.330 -2.495 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -6.094 3.197 -4.491 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.535 0.787 -2.088 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -4.430 3.167 -6.293 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -1.864 0.777 -3.883 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.311 1.956 -5.988 1.00 0.00 H new ATOM 195 N PRO A 13 -7.591 3.953 0.211 1.00 0.00 N ATOM 196 CA PRO A 13 -8.721 4.175 1.163 1.00 0.00 C ATOM 197 C PRO A 13 -9.550 2.943 1.588 1.00 0.00 C ATOM 198 O PRO A 13 -10.049 2.901 2.715 1.00 0.00 O ATOM 199 CB PRO A 13 -9.595 5.149 0.401 1.00 0.00 C ATOM 200 CG PRO A 13 -8.624 6.007 -0.330 1.00 0.00 C ATOM 201 CD PRO A 13 -7.428 5.140 -0.653 1.00 0.00 C ATOM 0 HA PRO A 13 -8.325 4.511 2.121 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.266 4.631 -0.285 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -10.219 5.737 1.074 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.070 6.405 -1.242 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -8.328 6.861 0.279 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -7.410 4.865 -1.707 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.493 5.659 -0.443 1.00 0.00 H new ATOM 209 N ASP A 14 -9.696 1.959 0.706 1.00 0.00 N ATOM 210 CA ASP A 14 -10.473 0.738 1.024 1.00 0.00 C ATOM 211 C ASP A 14 -9.807 -0.059 2.132 1.00 0.00 C ATOM 212 O ASP A 14 -10.469 -0.767 2.894 1.00 0.00 O ATOM 213 CB ASP A 14 -10.625 -0.187 -0.196 1.00 0.00 C ATOM 214 CG ASP A 14 -11.368 0.430 -1.339 1.00 0.00 C ATOM 215 OD1 ASP A 14 -12.554 0.753 -1.191 1.00 0.00 O ATOM 216 OD2 ASP A 14 -10.785 0.593 -2.422 1.00 0.00 O ATOM 0 H ASP A 14 -9.294 1.971 -0.232 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.458 1.082 1.341 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -9.634 -0.485 -0.539 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -11.142 -1.096 0.112 1.00 0.00 H new TER 221 ASP A 14