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 Set 1.1: A 1 GLY N :NH3+ 170:sc= -0.258 (180deg=-0.308) USER MOD Set 1.2: A 14 ASN : amide:sc= -0.199 K(o=-0.46,f=-5.2) USER MOD Single : A 2 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.017) USER MOD Single : A 6 SER OG : rot 73:sc= 1.44 USER MOD Single : A 7 ASN : amide:sc= 0 K(o=0,f=-0.95) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.885 -1.697 1.026 1.00 0.00 N ATOM 2 CA GLY A 1 -7.277 -2.872 1.573 1.00 0.00 C ATOM 3 C GLY A 1 -6.127 -3.400 0.748 1.00 0.00 C ATOM 4 O GLY A 1 -5.645 -4.504 1.000 1.00 0.00 O ATOM 0 H2 GLY A 1 -8.763 -1.488 1.542 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.920 -2.651 2.579 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.033 -3.651 1.667 1.00 0.00 H new ATOM 8 N LYS A 2 -5.695 -2.652 -0.243 1.00 0.00 N ATOM 9 CA LYS A 2 -4.560 -3.071 -1.037 1.00 0.00 C ATOM 10 C LYS A 2 -3.294 -2.513 -0.413 1.00 0.00 C ATOM 11 O LYS A 2 -3.164 -1.305 -0.232 1.00 0.00 O ATOM 12 CB LYS A 2 -4.685 -2.599 -2.489 1.00 0.00 C ATOM 13 CG LYS A 2 -3.604 -3.144 -3.434 1.00 0.00 C ATOM 14 CD LYS A 2 -3.691 -4.664 -3.578 1.00 0.00 C ATOM 15 CE LYS A 2 -2.670 -5.214 -4.578 1.00 0.00 C ATOM 16 NZ LYS A 2 -1.266 -4.975 -4.161 1.00 0.00 N ATOM 0 H LYS A 2 -6.107 -1.760 -0.517 1.00 0.00 H new ATOM 0 HA LYS A 2 -4.524 -4.160 -1.051 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -5.663 -2.893 -2.870 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -4.650 -1.510 -2.507 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -3.710 -2.679 -4.414 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -2.619 -2.870 -3.056 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -3.530 -5.128 -2.605 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -4.695 -4.939 -3.900 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -2.830 -6.285 -4.701 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -2.838 -4.753 -5.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -0.621 -5.427 -4.840 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -1.081 -3.952 -4.135 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -1.111 -5.379 -3.215 1.00 0.00 H new ATOM 30 N ALA A 3 -2.397 -3.381 -0.067 1.00 0.00 N ATOM 31 CA ALA A 3 -1.154 -3.004 0.557 1.00 0.00 C ATOM 32 C ALA A 3 0.044 -3.564 -0.141 1.00 0.00 C ATOM 33 O ALA A 3 0.069 -4.734 -0.524 1.00 0.00 O ATOM 34 CB ALA A 3 -1.157 -3.389 2.045 1.00 0.00 C ATOM 0 H ALA A 3 -2.502 -4.386 -0.209 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.077 -1.920 0.473 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.210 -3.096 2.498 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.975 -2.877 2.552 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.288 -4.467 2.142 1.00 0.00 H new ATOM 39 N LEU A 4 1.010 -2.712 -0.354 1.00 0.00 N ATOM 40 CA LEU A 4 2.292 -3.105 -0.859 1.00 0.00 C ATOM 41 C LEU A 4 3.343 -2.527 0.047 1.00 0.00 C ATOM 42 O LEU A 4 3.390 -1.306 0.273 1.00 0.00 O ATOM 43 CB LEU A 4 2.549 -2.722 -2.349 1.00 0.00 C ATOM 44 CG LEU A 4 2.478 -1.240 -2.762 1.00 0.00 C ATOM 45 CD1 LEU A 4 3.169 -1.053 -4.102 1.00 0.00 C ATOM 46 CD2 LEU A 4 1.034 -0.790 -2.893 1.00 0.00 C ATOM 0 H LEU A 4 0.924 -1.711 -0.178 1.00 0.00 H new ATOM 0 HA LEU A 4 2.329 -4.194 -0.859 1.00 0.00 H new ATOM 0 HB2 LEU A 4 3.539 -3.091 -2.618 1.00 0.00 H new ATOM 0 HB3 LEU A 4 1.829 -3.268 -2.958 1.00 0.00 H new ATOM 0 HG LEU A 4 2.972 -0.645 -1.994 1.00 0.00 H new ATOM 0 HD11 LEU A 4 3.119 -0.004 -4.394 1.00 0.00 H new ATOM 0 HD12 LEU A 4 4.212 -1.357 -4.019 1.00 0.00 H new ATOM 0 HD13 LEU A 4 2.672 -1.664 -4.856 1.00 0.00 H new ATOM 0 HD21 LEU A 4 1.005 0.260 -3.185 1.00 0.00 H new ATOM 0 HD22 LEU A 4 0.533 -1.392 -3.651 1.00 0.00 H new ATOM 0 HD23 LEU A 4 0.526 -0.914 -1.937 1.00 0.00 H new ATOM 58 N PHE A 5 4.150 -3.378 0.592 1.00 0.00 N ATOM 59 CA PHE A 5 5.147 -2.979 1.539 1.00 0.00 C ATOM 60 C PHE A 5 6.428 -2.551 0.849 1.00 0.00 C ATOM 61 O PHE A 5 7.457 -3.221 0.905 1.00 0.00 O ATOM 62 CB PHE A 5 5.378 -4.060 2.602 1.00 0.00 C ATOM 63 CG PHE A 5 4.145 -4.362 3.423 1.00 0.00 C ATOM 64 CD1 PHE A 5 3.236 -5.331 3.016 1.00 0.00 C ATOM 65 CD2 PHE A 5 3.892 -3.669 4.592 1.00 0.00 C ATOM 66 CE1 PHE A 5 2.106 -5.597 3.759 1.00 0.00 C ATOM 67 CE2 PHE A 5 2.762 -3.934 5.340 1.00 0.00 C ATOM 68 CZ PHE A 5 1.868 -4.900 4.925 1.00 0.00 C ATOM 0 H PHE A 5 4.138 -4.378 0.393 1.00 0.00 H new ATOM 0 HA PHE A 5 4.773 -2.102 2.068 1.00 0.00 H new ATOM 0 HB2 PHE A 5 5.714 -4.975 2.114 1.00 0.00 H new ATOM 0 HB3 PHE A 5 6.180 -3.741 3.267 1.00 0.00 H new ATOM 0 HD1 PHE A 5 3.417 -5.883 2.106 1.00 0.00 H new ATOM 0 HD2 PHE A 5 4.586 -2.911 4.924 1.00 0.00 H new ATOM 0 HE1 PHE A 5 1.407 -6.351 3.428 1.00 0.00 H new ATOM 0 HE2 PHE A 5 2.577 -3.384 6.251 1.00 0.00 H new ATOM 0 HZ PHE A 5 0.985 -5.109 5.511 1.00 0.00 H new ATOM 78 N SER A 6 6.311 -1.476 0.144 1.00 0.00 N ATOM 79 CA SER A 6 7.391 -0.835 -0.521 1.00 0.00 C ATOM 80 C SER A 6 8.036 0.154 0.455 1.00 0.00 C ATOM 81 O SER A 6 7.835 0.046 1.675 1.00 0.00 O ATOM 82 CB SER A 6 6.782 -0.117 -1.721 1.00 0.00 C ATOM 83 OG SER A 6 5.576 0.553 -1.331 1.00 0.00 O ATOM 0 H SER A 6 5.419 -1.000 0.011 1.00 0.00 H new ATOM 0 HA SER A 6 8.162 -1.530 -0.853 1.00 0.00 H new ATOM 0 HB2 SER A 6 7.494 0.603 -2.124 1.00 0.00 H new ATOM 0 HB3 SER A 6 6.570 -0.833 -2.515 1.00 0.00 H new ATOM 0 HG SER A 6 5.799 1.339 -0.790 1.00 0.00 H new ATOM 89 N ASN A 7 8.804 1.081 -0.041 1.00 0.00 N ATOM 90 CA ASN A 7 9.348 2.122 0.800 1.00 0.00 C ATOM 91 C ASN A 7 9.150 3.476 0.125 1.00 0.00 C ATOM 92 O ASN A 7 9.811 3.773 -0.878 1.00 0.00 O ATOM 93 CB ASN A 7 10.823 1.886 1.093 1.00 0.00 C ATOM 94 CG ASN A 7 11.409 2.954 1.995 1.00 0.00 C ATOM 95 OD1 ASN A 7 10.725 3.508 2.855 1.00 0.00 O ATOM 96 ND2 ASN A 7 12.658 3.257 1.801 1.00 0.00 N ATOM 0 H ASN A 7 9.071 1.142 -1.024 1.00 0.00 H new ATOM 0 HA ASN A 7 8.818 2.109 1.753 1.00 0.00 H new ATOM 0 HB2 ASN A 7 10.946 0.910 1.562 1.00 0.00 H new ATOM 0 HB3 ASN A 7 11.378 1.861 0.155 1.00 0.00 H new ATOM 0 HD21 ASN A 7 13.103 3.976 2.372 1.00 0.00 H new ATOM 0 HD22 ASN A 7 13.193 2.776 1.078 1.00 0.00 H new ATOM 103 N PRO A 8 8.206 4.307 0.604 1.00 0.00 N ATOM 104 CA PRO A 8 7.320 3.988 1.745 1.00 0.00 C ATOM 105 C PRO A 8 6.262 2.937 1.372 1.00 0.00 C ATOM 106 O PRO A 8 5.924 2.783 0.184 1.00 0.00 O ATOM 107 CB PRO A 8 6.626 5.330 2.013 1.00 0.00 C ATOM 108 CG PRO A 8 6.618 6.002 0.694 1.00 0.00 C ATOM 109 CD PRO A 8 7.929 5.652 0.070 1.00 0.00 C ATOM 0 HA PRO A 8 7.867 3.577 2.593 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.615 5.187 2.394 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.166 5.917 2.756 1.00 0.00 H new ATOM 0 HG2 PRO A 8 5.785 5.657 0.081 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.509 7.081 0.802 1.00 0.00 H new ATOM 0 HD2 PRO A 8 7.869 5.649 -1.018 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.708 6.363 0.344 1.00 0.00 H new ATOM 117 N PRO A 9 5.768 2.164 2.352 1.00 0.00 N ATOM 118 CA PRO A 9 4.718 1.190 2.107 1.00 0.00 C ATOM 119 C PRO A 9 3.428 1.913 1.764 1.00 0.00 C ATOM 120 O PRO A 9 2.992 2.816 2.493 1.00 0.00 O ATOM 121 CB PRO A 9 4.593 0.430 3.432 1.00 0.00 C ATOM 122 CG PRO A 9 5.165 1.342 4.459 1.00 0.00 C ATOM 123 CD PRO A 9 6.202 2.175 3.759 1.00 0.00 C ATOM 0 HA PRO A 9 4.933 0.519 1.275 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.553 0.191 3.653 1.00 0.00 H new ATOM 0 HB3 PRO A 9 5.136 -0.514 3.397 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.389 1.973 4.893 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.610 0.775 5.277 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.238 3.188 4.159 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.200 1.751 3.873 1.00 0.00 H new ATOM 131 N ILE A 10 2.851 1.573 0.661 1.00 0.00 N ATOM 132 CA ILE A 10 1.675 2.254 0.207 1.00 0.00 C ATOM 133 C ILE A 10 0.469 1.396 0.492 1.00 0.00 C ATOM 134 O ILE A 10 0.391 0.242 0.032 1.00 0.00 O ATOM 135 CB ILE A 10 1.752 2.566 -1.316 1.00 0.00 C ATOM 136 CG1 ILE A 10 3.044 3.342 -1.638 1.00 0.00 C ATOM 137 CG2 ILE A 10 0.525 3.371 -1.760 1.00 0.00 C ATOM 138 CD1 ILE A 10 3.261 3.611 -3.116 1.00 0.00 C ATOM 0 H ILE A 10 3.174 0.823 0.050 1.00 0.00 H new ATOM 0 HA ILE A 10 1.596 3.203 0.738 1.00 0.00 H new ATOM 0 HB ILE A 10 1.765 1.623 -1.863 1.00 0.00 H new ATOM 0 HG12 ILE A 10 3.024 4.294 -1.107 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.896 2.781 -1.254 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.594 3.581 -2.827 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.379 2.795 -1.561 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.486 4.310 -1.207 1.00 0.00 H new ATOM 0 HD11 ILE A 10 4.192 4.161 -3.253 1.00 0.00 H new ATOM 0 HD12 ILE A 10 3.316 2.665 -3.654 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.431 4.201 -3.504 1.00 0.00 H new ATOM 150 N ALA A 11 -0.429 1.898 1.298 1.00 0.00 N ATOM 151 CA ALA A 11 -1.633 1.180 1.555 1.00 0.00 C ATOM 152 C ALA A 11 -2.813 1.972 1.124 1.00 0.00 C ATOM 153 O ALA A 11 -2.906 3.184 1.379 1.00 0.00 O ATOM 154 CB ALA A 11 -1.773 0.703 3.007 1.00 0.00 C ATOM 0 H ALA A 11 -0.345 2.793 1.780 1.00 0.00 H new ATOM 0 HA ALA A 11 -1.582 0.269 0.959 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.714 0.165 3.124 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.943 0.041 3.254 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -1.762 1.564 3.675 1.00 0.00 H new ATOM 159 N PHE A 12 -3.694 1.309 0.465 1.00 0.00 N ATOM 160 CA PHE A 12 -4.869 1.912 -0.076 1.00 0.00 C ATOM 161 C PHE A 12 -6.038 1.604 0.831 1.00 0.00 C ATOM 162 O PHE A 12 -6.124 0.492 1.360 1.00 0.00 O ATOM 163 CB PHE A 12 -5.140 1.390 -1.491 1.00 0.00 C ATOM 164 CG PHE A 12 -4.069 1.713 -2.495 1.00 0.00 C ATOM 165 CD1 PHE A 12 -4.176 2.833 -3.295 1.00 0.00 C ATOM 166 CD2 PHE A 12 -2.961 0.896 -2.641 1.00 0.00 C ATOM 167 CE1 PHE A 12 -3.202 3.135 -4.221 1.00 0.00 C ATOM 168 CE2 PHE A 12 -1.986 1.194 -3.564 1.00 0.00 C ATOM 169 CZ PHE A 12 -2.106 2.315 -4.356 1.00 0.00 C ATOM 0 H PHE A 12 -3.621 0.309 0.280 1.00 0.00 H new ATOM 0 HA PHE A 12 -4.727 2.991 -0.138 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -5.263 0.308 -1.447 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -6.085 1.805 -1.842 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -5.034 3.481 -3.194 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -2.861 0.015 -2.024 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -3.299 4.015 -4.840 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -1.126 0.549 -3.668 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.341 2.549 -5.081 1.00 0.00 H new ATOM 179 N PRO A 13 -6.954 2.578 1.034 1.00 0.00 N ATOM 180 CA PRO A 13 -8.130 2.432 1.925 1.00 0.00 C ATOM 181 C PRO A 13 -8.994 1.197 1.616 1.00 0.00 C ATOM 182 O PRO A 13 -9.712 0.691 2.486 1.00 0.00 O ATOM 183 CB PRO A 13 -8.932 3.706 1.654 1.00 0.00 C ATOM 184 CG PRO A 13 -7.921 4.700 1.219 1.00 0.00 C ATOM 185 CD PRO A 13 -6.904 3.932 0.432 1.00 0.00 C ATOM 0 HA PRO A 13 -7.820 2.296 2.961 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -9.685 3.544 0.883 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -9.458 4.041 2.548 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -8.377 5.481 0.611 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -7.462 5.191 2.077 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -7.151 3.909 -0.629 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -5.911 4.374 0.519 1.00 0.00 H new ATOM 193 N ASN A 14 -8.885 0.691 0.397 1.00 0.00 N ATOM 194 CA ASN A 14 -9.672 -0.459 -0.044 1.00 0.00 C ATOM 195 C ASN A 14 -9.072 -1.766 0.467 1.00 0.00 C ATOM 196 O ASN A 14 -9.673 -2.828 0.321 1.00 0.00 O ATOM 197 CB ASN A 14 -9.790 -0.508 -1.581 1.00 0.00 C ATOM 198 CG ASN A 14 -8.491 -0.884 -2.297 1.00 0.00 C ATOM 199 OD1 ASN A 14 -7.399 -0.635 -1.805 1.00 0.00 O ATOM 200 ND2 ASN A 14 -8.607 -1.471 -3.460 1.00 0.00 N ATOM 0 H ASN A 14 -8.253 1.061 -0.314 1.00 0.00 H new ATOM 0 HA ASN A 14 -10.671 -0.341 0.376 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -10.563 -1.227 -1.852 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -10.121 0.466 -1.940 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -7.772 -1.735 -3.984 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -9.532 -1.665 -3.843 1.00 0.00 H new