USER MOD reduce.3.24.130724 H: found=0, std=0, add=104, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 105 hydrogens (3 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+ 180:sc= -0.202 (180deg=-0.202) USER MOD Set 1.2: A 14 ASN : amide:sc= 0.301 K(o=0.099,f=-5.7!) USER MOD Single : A 2 LYS NZ :NH3+ -164:sc= -0.0414 (180deg=-0.375) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=-0.01) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.903 -1.889 0.842 1.00 0.00 N ATOM 2 CA GLY A 1 -7.287 -3.048 1.439 1.00 0.00 C ATOM 3 C GLY A 1 -5.972 -3.408 0.789 1.00 0.00 C ATOM 4 O GLY A 1 -5.234 -4.268 1.290 1.00 0.00 O ATOM 0 H2 GLY A 1 -8.801 -1.686 1.325 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.124 -2.862 2.501 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.968 -3.895 1.365 1.00 0.00 H new ATOM 8 N LYS A 2 -5.675 -2.767 -0.323 1.00 0.00 N ATOM 9 CA LYS A 2 -4.439 -3.012 -1.055 1.00 0.00 C ATOM 10 C LYS A 2 -3.250 -2.378 -0.325 1.00 0.00 C ATOM 11 O LYS A 2 -3.263 -1.194 -0.016 1.00 0.00 O ATOM 12 CB LYS A 2 -4.566 -2.452 -2.480 1.00 0.00 C ATOM 13 CG LYS A 2 -3.314 -2.556 -3.343 1.00 0.00 C ATOM 14 CD LYS A 2 -2.904 -3.993 -3.591 1.00 0.00 C ATOM 15 CE LYS A 2 -1.695 -4.066 -4.508 1.00 0.00 C ATOM 16 NZ LYS A 2 -1.966 -3.459 -5.829 1.00 0.00 N ATOM 0 H LYS A 2 -6.278 -2.063 -0.748 1.00 0.00 H new ATOM 0 HA LYS A 2 -4.263 -4.086 -1.113 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -5.378 -2.975 -2.985 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -4.854 -1.403 -2.414 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -3.492 -2.061 -4.298 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -2.495 -2.026 -2.857 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -2.674 -4.478 -2.642 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -3.735 -4.540 -4.036 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -0.853 -3.556 -4.040 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -1.402 -5.108 -4.640 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -1.236 -3.761 -6.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -2.900 -3.766 -6.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -1.952 -2.423 -5.744 1.00 0.00 H new ATOM 30 N ALA A 3 -2.245 -3.163 -0.050 1.00 0.00 N ATOM 31 CA ALA A 3 -1.063 -2.686 0.639 1.00 0.00 C ATOM 32 C ALA A 3 0.209 -3.036 -0.083 1.00 0.00 C ATOM 33 O ALA A 3 0.396 -4.168 -0.534 1.00 0.00 O ATOM 34 CB ALA A 3 -1.048 -3.181 2.090 1.00 0.00 C ATOM 0 H ALA A 3 -2.216 -4.153 -0.295 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.112 -1.597 0.650 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.153 -2.813 2.591 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.932 -2.812 2.609 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.048 -4.271 2.103 1.00 0.00 H new ATOM 39 N LEU A 4 1.071 -2.055 -0.216 1.00 0.00 N ATOM 40 CA LEU A 4 2.361 -2.242 -0.822 1.00 0.00 C ATOM 41 C LEU A 4 3.408 -2.173 0.242 1.00 0.00 C ATOM 42 O LEU A 4 3.654 -1.107 0.810 1.00 0.00 O ATOM 43 CB LEU A 4 2.659 -1.165 -1.875 1.00 0.00 C ATOM 44 CG LEU A 4 1.727 -1.097 -3.078 1.00 0.00 C ATOM 45 CD1 LEU A 4 2.146 0.030 -4.006 1.00 0.00 C ATOM 46 CD2 LEU A 4 1.695 -2.424 -3.823 1.00 0.00 C ATOM 0 H LEU A 4 0.892 -1.101 0.096 1.00 0.00 H new ATOM 0 HA LEU A 4 2.364 -3.213 -1.317 1.00 0.00 H new ATOM 0 HB2 LEU A 4 2.644 -0.194 -1.380 1.00 0.00 H new ATOM 0 HB3 LEU A 4 3.674 -1.321 -2.241 1.00 0.00 H new ATOM 0 HG LEU A 4 0.719 -0.894 -2.717 1.00 0.00 H new ATOM 0 HD11 LEU A 4 1.471 0.067 -4.861 1.00 0.00 H new ATOM 0 HD12 LEU A 4 2.104 0.978 -3.469 1.00 0.00 H new ATOM 0 HD13 LEU A 4 3.164 -0.145 -4.354 1.00 0.00 H new ATOM 0 HD21 LEU A 4 1.022 -2.346 -4.677 1.00 0.00 H new ATOM 0 HD22 LEU A 4 2.698 -2.669 -4.173 1.00 0.00 H new ATOM 0 HD23 LEU A 4 1.343 -3.209 -3.154 1.00 0.00 H new ATOM 58 N PHE A 5 3.995 -3.284 0.552 1.00 0.00 N ATOM 59 CA PHE A 5 5.064 -3.306 1.501 1.00 0.00 C ATOM 60 C PHE A 5 6.349 -3.045 0.762 1.00 0.00 C ATOM 61 O PHE A 5 7.086 -3.957 0.376 1.00 0.00 O ATOM 62 CB PHE A 5 5.095 -4.613 2.290 1.00 0.00 C ATOM 63 CG PHE A 5 3.847 -4.842 3.097 1.00 0.00 C ATOM 64 CD1 PHE A 5 3.713 -4.279 4.350 1.00 0.00 C ATOM 65 CD2 PHE A 5 2.810 -5.612 2.598 1.00 0.00 C ATOM 66 CE1 PHE A 5 2.570 -4.479 5.094 1.00 0.00 C ATOM 67 CE2 PHE A 5 1.666 -5.817 3.337 1.00 0.00 C ATOM 68 CZ PHE A 5 1.546 -5.248 4.588 1.00 0.00 C ATOM 0 H PHE A 5 3.751 -4.194 0.160 1.00 0.00 H new ATOM 0 HA PHE A 5 4.916 -2.526 2.247 1.00 0.00 H new ATOM 0 HB2 PHE A 5 5.232 -5.445 1.599 1.00 0.00 H new ATOM 0 HB3 PHE A 5 5.957 -4.608 2.957 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.513 -3.675 4.752 1.00 0.00 H new ATOM 0 HD2 PHE A 5 2.899 -6.057 1.618 1.00 0.00 H new ATOM 0 HE1 PHE A 5 2.478 -4.033 6.073 1.00 0.00 H new ATOM 0 HE2 PHE A 5 0.865 -6.422 2.938 1.00 0.00 H new ATOM 0 HZ PHE A 5 0.650 -5.406 5.170 1.00 0.00 H new ATOM 78 N SER A 6 6.544 -1.796 0.492 1.00 0.00 N ATOM 79 CA SER A 6 7.609 -1.308 -0.305 1.00 0.00 C ATOM 80 C SER A 6 8.199 -0.072 0.382 1.00 0.00 C ATOM 81 O SER A 6 8.047 0.076 1.598 1.00 0.00 O ATOM 82 CB SER A 6 7.012 -0.971 -1.680 1.00 0.00 C ATOM 83 OG SER A 6 6.469 -2.131 -2.294 1.00 0.00 O ATOM 0 H SER A 6 5.933 -1.057 0.840 1.00 0.00 H new ATOM 0 HA SER A 6 8.413 -2.034 -0.428 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.234 -0.216 -1.568 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.783 -0.542 -2.321 1.00 0.00 H new ATOM 0 HG SER A 6 6.093 -1.893 -3.167 1.00 0.00 H new ATOM 89 N ASN A 7 8.882 0.780 -0.350 1.00 0.00 N ATOM 90 CA ASN A 7 9.417 2.009 0.219 1.00 0.00 C ATOM 91 C ASN A 7 8.906 3.192 -0.583 1.00 0.00 C ATOM 92 O ASN A 7 9.333 3.389 -1.720 1.00 0.00 O ATOM 93 CB ASN A 7 10.957 2.006 0.220 1.00 0.00 C ATOM 94 CG ASN A 7 11.567 3.303 0.759 1.00 0.00 C ATOM 95 OD1 ASN A 7 11.832 4.240 0.013 1.00 0.00 O ATOM 96 ND2 ASN A 7 11.802 3.363 2.045 1.00 0.00 N ATOM 0 H ASN A 7 9.083 0.649 -1.341 1.00 0.00 H new ATOM 0 HA ASN A 7 9.084 2.084 1.254 1.00 0.00 H new ATOM 0 HB2 ASN A 7 11.311 1.169 0.822 1.00 0.00 H new ATOM 0 HB3 ASN A 7 11.313 1.841 -0.797 1.00 0.00 H new ATOM 0 HD21 ASN A 7 12.215 4.203 2.449 1.00 0.00 H new ATOM 0 HD22 ASN A 7 11.572 2.569 2.643 1.00 0.00 H new ATOM 103 N PRO A 8 7.950 3.974 -0.057 1.00 0.00 N ATOM 104 CA PRO A 8 7.340 3.761 1.259 1.00 0.00 C ATOM 105 C PRO A 8 6.192 2.739 1.195 1.00 0.00 C ATOM 106 O PRO A 8 5.629 2.487 0.110 1.00 0.00 O ATOM 107 CB PRO A 8 6.781 5.149 1.582 1.00 0.00 C ATOM 108 CG PRO A 8 6.389 5.703 0.259 1.00 0.00 C ATOM 109 CD PRO A 8 7.376 5.151 -0.736 1.00 0.00 C ATOM 0 HA PRO A 8 8.042 3.369 1.995 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.927 5.087 2.256 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.528 5.775 2.070 1.00 0.00 H new ATOM 0 HG2 PRO A 8 5.371 5.411 0.001 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.415 6.793 0.270 1.00 0.00 H new ATOM 0 HD2 PRO A 8 6.888 4.874 -1.670 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.145 5.883 -0.983 1.00 0.00 H new ATOM 117 N PRO A 9 5.871 2.093 2.322 1.00 0.00 N ATOM 118 CA PRO A 9 4.755 1.167 2.395 1.00 0.00 C ATOM 119 C PRO A 9 3.419 1.905 2.394 1.00 0.00 C ATOM 120 O PRO A 9 2.942 2.377 3.438 1.00 0.00 O ATOM 121 CB PRO A 9 4.973 0.428 3.714 1.00 0.00 C ATOM 122 CG PRO A 9 5.758 1.385 4.550 1.00 0.00 C ATOM 123 CD PRO A 9 6.604 2.178 3.603 1.00 0.00 C ATOM 0 HA PRO A 9 4.717 0.495 1.538 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.025 0.172 4.187 1.00 0.00 H new ATOM 0 HB3 PRO A 9 5.516 -0.505 3.562 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.096 2.038 5.119 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.378 0.853 5.272 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.714 3.211 3.933 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.608 1.762 3.518 1.00 0.00 H new ATOM 131 N ILE A 10 2.861 2.061 1.229 1.00 0.00 N ATOM 132 CA ILE A 10 1.623 2.769 1.061 1.00 0.00 C ATOM 133 C ILE A 10 0.458 1.792 1.049 1.00 0.00 C ATOM 134 O ILE A 10 0.532 0.709 0.432 1.00 0.00 O ATOM 135 CB ILE A 10 1.638 3.658 -0.235 1.00 0.00 C ATOM 136 CG1 ILE A 10 0.287 4.375 -0.442 1.00 0.00 C ATOM 137 CG2 ILE A 10 2.028 2.842 -1.469 1.00 0.00 C ATOM 138 CD1 ILE A 10 0.256 5.324 -1.627 1.00 0.00 C ATOM 0 H ILE A 10 3.255 1.698 0.361 1.00 0.00 H new ATOM 0 HA ILE A 10 1.498 3.444 1.908 1.00 0.00 H new ATOM 0 HB ILE A 10 2.400 4.425 -0.095 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.493 3.624 -0.573 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.044 4.934 0.462 1.00 0.00 H new ATOM 0 HG21 ILE A 10 2.028 3.488 -2.347 1.00 0.00 H new ATOM 0 HG22 ILE A 10 3.024 2.422 -1.327 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.310 2.034 -1.613 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.729 5.784 -1.699 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.010 6.100 -1.492 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.465 4.770 -2.542 1.00 0.00 H new ATOM 150 N ALA A 11 -0.578 2.125 1.776 1.00 0.00 N ATOM 151 CA ALA A 11 -1.748 1.312 1.809 1.00 0.00 C ATOM 152 C ALA A 11 -2.916 2.070 1.271 1.00 0.00 C ATOM 153 O ALA A 11 -3.058 3.277 1.498 1.00 0.00 O ATOM 154 CB ALA A 11 -2.054 0.743 3.203 1.00 0.00 C ATOM 0 H ALA A 11 -0.626 2.963 2.355 1.00 0.00 H new ATOM 0 HA ALA A 11 -1.552 0.450 1.171 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.957 0.134 3.157 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.218 0.128 3.537 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.205 1.563 3.906 1.00 0.00 H new ATOM 159 N PHE A 12 -3.728 1.385 0.560 1.00 0.00 N ATOM 160 CA PHE A 12 -4.879 1.940 -0.075 1.00 0.00 C ATOM 161 C PHE A 12 -6.098 1.531 0.726 1.00 0.00 C ATOM 162 O PHE A 12 -6.164 0.398 1.216 1.00 0.00 O ATOM 163 CB PHE A 12 -4.969 1.439 -1.531 1.00 0.00 C ATOM 164 CG PHE A 12 -3.775 1.825 -2.387 1.00 0.00 C ATOM 165 CD1 PHE A 12 -2.587 1.106 -2.321 1.00 0.00 C ATOM 166 CD2 PHE A 12 -3.844 2.905 -3.247 1.00 0.00 C ATOM 167 CE1 PHE A 12 -1.499 1.461 -3.089 1.00 0.00 C ATOM 168 CE2 PHE A 12 -2.754 3.265 -4.022 1.00 0.00 C ATOM 169 CZ PHE A 12 -1.580 2.541 -3.941 1.00 0.00 C ATOM 0 H PHE A 12 -3.613 0.385 0.393 1.00 0.00 H new ATOM 0 HA PHE A 12 -4.817 3.028 -0.108 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -5.065 0.353 -1.527 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -5.875 1.837 -1.987 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -2.516 0.256 -1.658 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -4.759 3.475 -3.315 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.583 0.893 -3.023 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.822 4.111 -4.689 1.00 0.00 H new ATOM 0 HZ PHE A 12 -0.728 2.821 -4.544 1.00 0.00 H new ATOM 179 N PRO A 13 -7.074 2.439 0.888 1.00 0.00 N ATOM 180 CA PRO A 13 -8.258 2.211 1.723 1.00 0.00 C ATOM 181 C PRO A 13 -9.120 1.012 1.311 1.00 0.00 C ATOM 182 O PRO A 13 -9.969 0.580 2.079 1.00 0.00 O ATOM 183 CB PRO A 13 -9.054 3.517 1.615 1.00 0.00 C ATOM 184 CG PRO A 13 -8.533 4.185 0.399 1.00 0.00 C ATOM 185 CD PRO A 13 -7.094 3.783 0.288 1.00 0.00 C ATOM 0 HA PRO A 13 -7.952 1.959 2.738 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.123 3.322 1.531 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -8.913 4.140 2.498 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.093 3.878 -0.484 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -8.630 5.268 0.477 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -6.759 3.766 -0.749 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.441 4.473 0.823 1.00 0.00 H new ATOM 193 N ASN A 14 -8.900 0.465 0.126 1.00 0.00 N ATOM 194 CA ASN A 14 -9.676 -0.695 -0.306 1.00 0.00 C ATOM 195 C ASN A 14 -9.094 -1.981 0.268 1.00 0.00 C ATOM 196 O ASN A 14 -9.708 -3.042 0.179 1.00 0.00 O ATOM 197 CB ASN A 14 -9.776 -0.813 -1.840 1.00 0.00 C ATOM 198 CG ASN A 14 -8.479 -1.218 -2.529 1.00 0.00 C ATOM 199 OD1 ASN A 14 -7.373 -0.888 -2.082 1.00 0.00 O ATOM 200 ND2 ASN A 14 -8.605 -1.944 -3.607 1.00 0.00 N ATOM 0 H ASN A 14 -8.206 0.794 -0.545 1.00 0.00 H new ATOM 0 HA ASN A 14 -10.685 -0.545 0.078 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -10.547 -1.544 -2.086 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -10.104 0.145 -2.245 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -7.775 -2.258 -4.110 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -9.533 -2.197 -3.946 1.00 0.00 H new TER 207 ASN A 14 HETATM 208 N WMH A 101 -0.814 -1.364 3.667 1.00 0.00 N HETATM 209 C WMH A 101 -1.714 -2.217 3.049 1.00 0.00 C HETATM 210 C1 WMH A 101 -0.936 -0.066 3.777 1.00 0.00 C HETATM 211 C2 WMH A 101 0.158 0.401 4.424 1.00 0.00 C HETATM 212 N1 WMH A 101 0.944 -0.638 4.709 1.00 0.00 N HETATM 213 N2 WMH A 101 0.396 -1.722 4.272 1.00 0.00 N