USER MOD reduce.3.24.130724 H: found=0, std=0, add=104, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 102 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 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 14 ASN C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 174:sc= -0.269 (180deg=-0.286) USER MOD Single : A 2 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0378) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= -0.374 K(o=-0.37,f=-4.1!) USER MOD Single : A 14 ASN : amide:sc= -0.689 X(o=-0.69,f=-0.22) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.764 -2.115 1.066 1.00 0.00 N ATOM 2 CA GLY A 1 -6.939 -3.246 1.402 1.00 0.00 C ATOM 3 C GLY A 1 -5.761 -3.395 0.472 1.00 0.00 C ATOM 4 O GLY A 1 -4.979 -4.349 0.591 1.00 0.00 O ATOM 0 H2 GLY A 1 -8.613 -2.113 1.667 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.579 -3.139 2.425 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.541 -4.154 1.370 1.00 0.00 H new ATOM 8 N LYS A 2 -5.623 -2.470 -0.461 1.00 0.00 N ATOM 9 CA LYS A 2 -4.516 -2.511 -1.393 1.00 0.00 C ATOM 10 C LYS A 2 -3.267 -1.990 -0.710 1.00 0.00 C ATOM 11 O LYS A 2 -3.228 -0.841 -0.277 1.00 0.00 O ATOM 12 CB LYS A 2 -4.819 -1.704 -2.655 1.00 0.00 C ATOM 13 CG LYS A 2 -3.725 -1.781 -3.706 1.00 0.00 C ATOM 14 CD LYS A 2 -4.121 -1.062 -4.974 1.00 0.00 C ATOM 15 CE LYS A 2 -3.046 -1.191 -6.038 1.00 0.00 C ATOM 16 NZ LYS A 2 -1.795 -0.476 -5.680 1.00 0.00 N ATOM 0 H LYS A 2 -6.262 -1.686 -0.591 1.00 0.00 H new ATOM 0 HA LYS A 2 -4.356 -3.544 -1.701 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -5.753 -2.061 -3.089 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -4.974 -0.661 -2.380 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -2.808 -1.344 -3.310 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -3.509 -2.825 -3.931 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -5.059 -1.472 -5.349 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -4.297 -0.008 -4.758 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -2.823 -2.246 -6.197 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -3.426 -0.799 -6.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -1.147 -0.482 -6.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -2.018 0.506 -5.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -1.342 -0.951 -4.873 1.00 0.00 H new ATOM 30 N ALA A 3 -2.271 -2.835 -0.603 1.00 0.00 N ATOM 31 CA ALA A 3 -1.051 -2.516 0.093 1.00 0.00 C ATOM 32 C ALA A 3 0.172 -3.077 -0.553 1.00 0.00 C ATOM 33 O ALA A 3 0.129 -4.102 -1.238 1.00 0.00 O ATOM 34 CB ALA A 3 -1.135 -2.950 1.550 1.00 0.00 C ATOM 0 H ALA A 3 -2.286 -3.774 -1.002 1.00 0.00 H new ATOM 0 HA ALA A 3 -0.949 -1.432 0.043 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.204 -2.700 2.058 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.963 -2.434 2.036 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.298 -4.027 1.600 1.00 0.00 H new ATOM 39 N LEU A 4 1.249 -2.368 -0.347 1.00 0.00 N ATOM 40 CA LEU A 4 2.555 -2.749 -0.783 1.00 0.00 C ATOM 41 C LEU A 4 3.425 -2.807 0.445 1.00 0.00 C ATOM 42 O LEU A 4 3.239 -2.016 1.373 1.00 0.00 O ATOM 43 CB LEU A 4 3.143 -1.714 -1.757 1.00 0.00 C ATOM 44 CG LEU A 4 2.362 -1.440 -3.042 1.00 0.00 C ATOM 45 CD1 LEU A 4 3.087 -0.400 -3.879 1.00 0.00 C ATOM 46 CD2 LEU A 4 2.162 -2.716 -3.842 1.00 0.00 C ATOM 0 H LEU A 4 1.235 -1.476 0.148 1.00 0.00 H new ATOM 0 HA LEU A 4 2.506 -3.707 -1.301 1.00 0.00 H new ATOM 0 HB2 LEU A 4 3.253 -0.771 -1.221 1.00 0.00 H new ATOM 0 HB3 LEU A 4 4.145 -2.042 -2.034 1.00 0.00 H new ATOM 0 HG LEU A 4 1.379 -1.056 -2.770 1.00 0.00 H new ATOM 0 HD11 LEU A 4 2.523 -0.211 -4.793 1.00 0.00 H new ATOM 0 HD12 LEU A 4 3.178 0.526 -3.311 1.00 0.00 H new ATOM 0 HD13 LEU A 4 4.081 -0.767 -4.135 1.00 0.00 H new ATOM 0 HD21 LEU A 4 1.604 -2.492 -4.751 1.00 0.00 H new ATOM 0 HD22 LEU A 4 3.133 -3.135 -4.107 1.00 0.00 H new ATOM 0 HD23 LEU A 4 1.606 -3.437 -3.243 1.00 0.00 H new ATOM 58 N PHE A 5 4.340 -3.726 0.474 1.00 0.00 N ATOM 59 CA PHE A 5 5.269 -3.862 1.586 1.00 0.00 C ATOM 60 C PHE A 5 6.584 -3.176 1.229 1.00 0.00 C ATOM 61 O PHE A 5 7.639 -3.416 1.831 1.00 0.00 O ATOM 62 CB PHE A 5 5.462 -5.346 1.968 1.00 0.00 C ATOM 63 CG PHE A 5 5.834 -6.251 0.828 1.00 0.00 C ATOM 64 CD1 PHE A 5 4.852 -6.879 0.082 1.00 0.00 C ATOM 65 CD2 PHE A 5 7.155 -6.469 0.506 1.00 0.00 C ATOM 66 CE1 PHE A 5 5.187 -7.708 -0.968 1.00 0.00 C ATOM 67 CE2 PHE A 5 7.498 -7.295 -0.537 1.00 0.00 C ATOM 68 CZ PHE A 5 6.513 -7.916 -1.278 1.00 0.00 C ATOM 0 H PHE A 5 4.475 -4.412 -0.269 1.00 0.00 H new ATOM 0 HA PHE A 5 4.859 -3.371 2.469 1.00 0.00 H new ATOM 0 HB2 PHE A 5 6.237 -5.411 2.732 1.00 0.00 H new ATOM 0 HB3 PHE A 5 4.539 -5.713 2.418 1.00 0.00 H new ATOM 0 HD1 PHE A 5 3.812 -6.718 0.325 1.00 0.00 H new ATOM 0 HD2 PHE A 5 7.931 -5.985 1.080 1.00 0.00 H new ATOM 0 HE1 PHE A 5 4.413 -8.192 -1.545 1.00 0.00 H new ATOM 0 HE2 PHE A 5 8.538 -7.458 -0.777 1.00 0.00 H new ATOM 0 HZ PHE A 5 6.781 -8.564 -2.099 1.00 0.00 H new ATOM 78 N SER A 6 6.491 -2.306 0.254 1.00 0.00 N ATOM 79 CA SER A 6 7.591 -1.516 -0.211 1.00 0.00 C ATOM 80 C SER A 6 7.877 -0.368 0.764 1.00 0.00 C ATOM 81 O SER A 6 7.170 -0.184 1.767 1.00 0.00 O ATOM 82 CB SER A 6 7.224 -0.933 -1.572 1.00 0.00 C ATOM 83 OG SER A 6 6.807 -1.946 -2.465 1.00 0.00 O ATOM 0 H SER A 6 5.621 -2.127 -0.248 1.00 0.00 H new ATOM 0 HA SER A 6 8.480 -2.142 -0.285 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.428 -0.198 -1.453 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.083 -0.407 -1.989 1.00 0.00 H new ATOM 0 HG SER A 6 6.576 -1.546 -3.329 1.00 0.00 H new ATOM 89 N ASN A 7 8.900 0.377 0.469 1.00 0.00 N ATOM 90 CA ASN A 7 9.276 1.547 1.220 1.00 0.00 C ATOM 91 C ASN A 7 9.483 2.665 0.225 1.00 0.00 C ATOM 92 O ASN A 7 10.309 2.521 -0.686 1.00 0.00 O ATOM 93 CB ASN A 7 10.575 1.299 2.000 1.00 0.00 C ATOM 94 CG ASN A 7 11.022 2.500 2.819 1.00 0.00 C ATOM 95 OD1 ASN A 7 10.208 3.314 3.266 1.00 0.00 O ATOM 96 ND2 ASN A 7 12.305 2.611 3.047 1.00 0.00 N ATOM 0 H ASN A 7 9.516 0.186 -0.322 1.00 0.00 H new ATOM 0 HA ASN A 7 8.500 1.799 1.943 1.00 0.00 H new ATOM 0 HB2 ASN A 7 10.435 0.446 2.664 1.00 0.00 H new ATOM 0 HB3 ASN A 7 11.366 1.031 1.300 1.00 0.00 H new ATOM 0 HD21 ASN A 7 12.658 3.386 3.608 1.00 0.00 H new ATOM 0 HD22 ASN A 7 12.953 1.922 2.664 1.00 0.00 H new ATOM 103 N PRO A 8 8.728 3.773 0.321 1.00 0.00 N ATOM 104 CA PRO A 8 7.693 3.989 1.363 1.00 0.00 C ATOM 105 C PRO A 8 6.435 3.125 1.153 1.00 0.00 C ATOM 106 O PRO A 8 6.087 2.783 0.016 1.00 0.00 O ATOM 107 CB PRO A 8 7.331 5.466 1.178 1.00 0.00 C ATOM 108 CG PRO A 8 7.604 5.732 -0.255 1.00 0.00 C ATOM 109 CD PRO A 8 8.822 4.926 -0.592 1.00 0.00 C ATOM 0 HA PRO A 8 8.061 3.723 2.354 1.00 0.00 H new ATOM 0 HB2 PRO A 8 6.286 5.654 1.426 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.932 6.107 1.823 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.757 5.440 -0.876 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.776 6.794 -0.430 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.821 4.613 -1.636 1.00 0.00 H new ATOM 0 HD3 PRO A 8 9.738 5.494 -0.430 1.00 0.00 H new ATOM 117 N PRO A 9 5.767 2.729 2.233 1.00 0.00 N ATOM 118 CA PRO A 9 4.532 1.966 2.140 1.00 0.00 C ATOM 119 C PRO A 9 3.351 2.859 1.717 1.00 0.00 C ATOM 120 O PRO A 9 3.110 3.926 2.299 1.00 0.00 O ATOM 121 CB PRO A 9 4.333 1.427 3.560 1.00 0.00 C ATOM 122 CG PRO A 9 5.025 2.408 4.442 1.00 0.00 C ATOM 123 CD PRO A 9 6.165 2.974 3.640 1.00 0.00 C ATOM 0 HA PRO A 9 4.582 1.177 1.389 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.275 1.350 3.809 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.759 0.430 3.667 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.342 3.197 4.755 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.391 1.925 5.348 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.303 4.037 3.837 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.107 2.480 3.881 1.00 0.00 H new ATOM 131 N ILE A 10 2.656 2.445 0.693 1.00 0.00 N ATOM 132 CA ILE A 10 1.503 3.163 0.201 1.00 0.00 C ATOM 133 C ILE A 10 0.311 2.210 0.133 1.00 0.00 C ATOM 134 O ILE A 10 0.337 1.180 -0.578 1.00 0.00 O ATOM 135 CB ILE A 10 1.781 3.865 -1.176 1.00 0.00 C ATOM 136 CG1 ILE A 10 0.518 4.544 -1.748 1.00 0.00 C ATOM 137 CG2 ILE A 10 2.399 2.912 -2.184 1.00 0.00 C ATOM 138 CD1 ILE A 10 -0.036 5.661 -0.886 1.00 0.00 C ATOM 0 H ILE A 10 2.872 1.596 0.171 1.00 0.00 H new ATOM 0 HA ILE A 10 1.270 3.970 0.896 1.00 0.00 H new ATOM 0 HB ILE A 10 2.510 4.652 -0.981 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.751 4.944 -2.735 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.256 3.789 -1.884 1.00 0.00 H new ATOM 0 HG21 ILE A 10 2.575 3.438 -3.122 1.00 0.00 H new ATOM 0 HG22 ILE A 10 3.346 2.536 -1.796 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.721 2.077 -2.358 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.922 6.082 -1.361 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.304 5.266 0.094 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.718 6.439 -0.770 1.00 0.00 H new ATOM 150 N ALA A 11 -0.694 2.521 0.909 1.00 0.00 N ATOM 151 CA ALA A 11 -1.855 1.683 1.043 1.00 0.00 C ATOM 152 C ALA A 11 -3.113 2.449 0.746 1.00 0.00 C ATOM 153 O ALA A 11 -3.158 3.688 0.871 1.00 0.00 O ATOM 154 CB ALA A 11 -1.955 1.105 2.458 1.00 0.00 C ATOM 0 H ALA A 11 -0.729 3.372 1.471 1.00 0.00 H new ATOM 0 HA ALA A 11 -1.747 0.871 0.324 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.842 0.475 2.532 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.068 0.509 2.671 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.027 1.919 3.179 1.00 0.00 H new ATOM 159 N PHE A 12 -4.113 1.727 0.345 1.00 0.00 N ATOM 160 CA PHE A 12 -5.412 2.268 0.078 1.00 0.00 C ATOM 161 C PHE A 12 -6.405 1.550 0.985 1.00 0.00 C ATOM 162 O PHE A 12 -6.283 0.329 1.180 1.00 0.00 O ATOM 163 CB PHE A 12 -5.785 2.087 -1.407 1.00 0.00 C ATOM 164 CG PHE A 12 -4.886 2.837 -2.366 1.00 0.00 C ATOM 165 CD1 PHE A 12 -3.680 2.295 -2.791 1.00 0.00 C ATOM 166 CD2 PHE A 12 -5.248 4.087 -2.833 1.00 0.00 C ATOM 167 CE1 PHE A 12 -2.861 2.987 -3.662 1.00 0.00 C ATOM 168 CE2 PHE A 12 -4.429 4.780 -3.705 1.00 0.00 C ATOM 169 CZ PHE A 12 -3.236 4.232 -4.118 1.00 0.00 C ATOM 0 H PHE A 12 -4.048 0.721 0.190 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.427 3.339 0.280 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -5.754 1.025 -1.652 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -6.813 2.418 -1.555 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.379 1.320 -2.436 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -6.181 4.527 -2.513 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.927 2.552 -3.986 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -4.726 5.754 -4.063 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.596 4.776 -4.797 1.00 0.00 H new ATOM 179 N PRO A 13 -7.398 2.283 1.555 1.00 0.00 N ATOM 180 CA PRO A 13 -8.379 1.747 2.543 1.00 0.00 C ATOM 181 C PRO A 13 -9.144 0.484 2.100 1.00 0.00 C ATOM 182 O PRO A 13 -9.767 -0.191 2.925 1.00 0.00 O ATOM 183 CB PRO A 13 -9.358 2.908 2.730 1.00 0.00 C ATOM 184 CG PRO A 13 -8.557 4.117 2.427 1.00 0.00 C ATOM 185 CD PRO A 13 -7.638 3.724 1.310 1.00 0.00 C ATOM 0 HA PRO A 13 -7.858 1.422 3.444 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.213 2.819 2.059 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -9.752 2.936 3.746 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.198 4.948 2.133 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -7.994 4.443 3.301 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -8.094 3.895 0.335 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.710 4.296 1.333 1.00 0.00 H new ATOM 193 N ASN A 14 -9.108 0.166 0.824 1.00 0.00 N ATOM 194 CA ASN A 14 -9.793 -1.021 0.308 1.00 0.00 C ATOM 195 C ASN A 14 -9.002 -2.289 0.642 1.00 0.00 C ATOM 196 O ASN A 14 -9.503 -3.399 0.496 1.00 0.00 O ATOM 197 CB ASN A 14 -9.990 -0.929 -1.215 1.00 0.00 C ATOM 198 CG ASN A 14 -8.698 -1.109 -2.001 1.00 0.00 C ATOM 199 OD1 ASN A 14 -7.961 -0.163 -2.226 1.00 0.00 O ATOM 200 ND2 ASN A 14 -8.430 -2.312 -2.431 1.00 0.00 N ATOM 0 H ASN A 14 -8.613 0.708 0.116 1.00 0.00 H new ATOM 0 HA ASN A 14 -10.771 -1.069 0.787 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -10.707 -1.688 -1.528 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -10.425 0.040 -1.460 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -7.583 -2.483 -2.973 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -9.068 -3.081 -2.225 1.00 0.00 H new