USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 82 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 ALA N :NH3+ -118:sc= 0.0914 (180deg=0) USER MOD Single : A 3 GLN : amide:sc= -0.342 K(o=-0.34,f=-12!) USER MOD Single : A 5 THR OG1 : rot -23:sc= 0.0272 USER MOD Single : A 6 THR OG1 : rot -63:sc= 0.517 USER MOD Single : A 9 ASN : amide:sc= -0.422 K(o=-0.42,f=-3.7!) USER MOD Single : A 10 SER OG : rot 180:sc= -0.0831 USER MOD Single : A 15 HIS : no HD1:sc= -0.0959 X(o=-0.096,f=-0.096) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 8.182 1.522 1.124 1.00 1.56 N ATOM 2 CA ALA A 1 8.496 1.215 -0.288 1.00 1.52 C ATOM 3 C ALA A 1 7.459 0.269 -0.872 1.00 1.41 C ATOM 4 O ALA A 1 6.700 -0.356 -0.129 1.00 1.82 O ATOM 5 CB ALA A 1 9.888 0.611 -0.404 1.00 1.85 C ATOM 0 H1 ALA A 1 8.005 2.542 1.226 1.00 1.56 H new ATOM 0 H2 ALA A 1 7.335 0.992 1.414 1.00 1.56 H new ATOM 0 H3 ALA A 1 8.985 1.248 1.726 1.00 1.56 H new ATOM 0 HA ALA A 1 8.473 2.146 -0.855 1.00 1.52 H new ATOM 0 HB1 ALA A 1 10.103 0.391 -1.450 1.00 1.85 H new ATOM 0 HB2 ALA A 1 10.625 1.318 -0.023 1.00 1.85 H new ATOM 0 HB3 ALA A 1 9.935 -0.310 0.178 1.00 1.85 H new ATOM 13 N PHE A 2 7.441 0.176 -2.205 1.00 1.39 N ATOM 14 CA PHE A 2 6.521 -0.691 -2.947 1.00 1.50 C ATOM 15 C PHE A 2 5.079 -0.207 -2.818 1.00 1.32 C ATOM 16 O PHE A 2 4.533 0.393 -3.743 1.00 1.65 O ATOM 17 CB PHE A 2 6.637 -2.153 -2.493 1.00 1.72 C ATOM 18 CG PHE A 2 8.017 -2.728 -2.657 1.00 1.94 C ATOM 19 CD1 PHE A 2 8.518 -3.014 -3.917 1.00 2.24 C ATOM 20 CD2 PHE A 2 8.811 -2.982 -1.550 1.00 2.29 C ATOM 21 CE1 PHE A 2 9.786 -3.546 -4.069 1.00 2.82 C ATOM 22 CE2 PHE A 2 10.077 -3.512 -1.696 1.00 2.71 C ATOM 23 CZ PHE A 2 10.566 -3.794 -2.957 1.00 2.97 C ATOM 0 H PHE A 2 8.072 0.707 -2.806 1.00 1.39 H new ATOM 0 HA PHE A 2 6.807 -0.639 -3.997 1.00 1.50 H new ATOM 0 HB2 PHE A 2 6.346 -2.223 -1.445 1.00 1.72 H new ATOM 0 HB3 PHE A 2 5.931 -2.758 -3.061 1.00 1.72 H new ATOM 0 HD1 PHE A 2 7.912 -2.820 -4.790 1.00 2.24 H new ATOM 0 HD2 PHE A 2 8.435 -2.763 -0.562 1.00 2.29 H new ATOM 0 HE1 PHE A 2 10.165 -3.767 -5.056 1.00 2.82 H new ATOM 0 HE2 PHE A 2 10.685 -3.706 -0.825 1.00 2.71 H new ATOM 0 HZ PHE A 2 11.557 -4.208 -3.073 1.00 2.97 H new ATOM 33 N GLN A 3 4.475 -0.455 -1.667 1.00 1.01 N ATOM 34 CA GLN A 3 3.110 -0.029 -1.415 1.00 1.01 C ATOM 35 C GLN A 3 3.077 1.447 -1.035 1.00 0.79 C ATOM 36 O GLN A 3 3.797 1.879 -0.133 1.00 0.69 O ATOM 37 CB GLN A 3 2.473 -0.885 -0.315 1.00 1.10 C ATOM 38 CG GLN A 3 3.315 -1.008 0.948 1.00 1.04 C ATOM 39 CD GLN A 3 2.683 -1.930 1.968 1.00 1.51 C ATOM 40 OE1 GLN A 3 1.464 -2.031 2.049 1.00 2.06 O ATOM 41 NE2 GLN A 3 3.506 -2.618 2.741 1.00 2.12 N ATOM 0 H GLN A 3 4.912 -0.951 -0.890 1.00 1.01 H new ATOM 0 HA GLN A 3 2.531 -0.163 -2.329 1.00 1.01 H new ATOM 0 HB2 GLN A 3 1.505 -0.458 -0.053 1.00 1.10 H new ATOM 0 HB3 GLN A 3 2.284 -1.883 -0.711 1.00 1.10 H new ATOM 0 HG2 GLN A 3 4.305 -1.381 0.688 1.00 1.04 H new ATOM 0 HG3 GLN A 3 3.452 -0.021 1.389 1.00 1.04 H new ATOM 0 HE21 GLN A 3 4.515 -2.504 2.641 1.00 2.12 H new ATOM 0 HE22 GLN A 3 3.132 -3.263 3.438 1.00 2.12 H new ATOM 65 N THR A 5 2.178 3.807 0.938 1.00 0.94 N ATOM 66 CA THR A 5 1.727 4.089 2.305 1.00 1.16 C ATOM 67 C THR A 5 0.478 3.293 2.692 1.00 1.27 C ATOM 68 O THR A 5 0.024 2.429 1.939 1.00 2.15 O ATOM 69 CB THR A 5 1.495 5.603 2.556 1.00 1.66 C ATOM 70 OG1 THR A 5 0.554 6.154 1.624 1.00 1.97 O ATOM 71 CG2 THR A 5 2.805 6.369 2.467 1.00 1.90 C ATOM 0 HA THR A 5 2.544 3.762 2.948 1.00 1.16 H new ATOM 0 HB THR A 5 1.085 5.704 3.561 1.00 1.66 H new ATOM 0 HG1 THR A 5 0.524 5.595 0.820 1.00 1.97 H new ATOM 0 HG21 THR A 5 2.620 7.428 2.646 1.00 1.90 H new ATOM 0 HG22 THR A 5 3.500 5.990 3.217 1.00 1.90 H new ATOM 0 HG23 THR A 5 3.236 6.239 1.474 1.00 1.90 H new ATOM 79 N THR A 6 -0.038 3.584 3.894 1.00 1.06 N ATOM 80 CA THR A 6 -1.241 2.954 4.455 1.00 1.26 C ATOM 81 C THR A 6 -1.363 1.458 4.104 1.00 0.96 C ATOM 82 O THR A 6 -2.278 1.040 3.387 1.00 1.13 O ATOM 83 CB THR A 6 -2.533 3.741 4.073 1.00 1.84 C ATOM 84 OG1 THR A 6 -3.708 3.037 4.500 1.00 2.43 O ATOM 85 CG2 THR A 6 -2.620 4.019 2.579 1.00 2.19 C ATOM 0 H THR A 6 0.377 4.278 4.516 1.00 1.06 H new ATOM 0 HA THR A 6 -1.129 3.001 5.538 1.00 1.26 H new ATOM 0 HB THR A 6 -2.476 4.699 4.591 1.00 1.84 H new ATOM 0 HG1 THR A 6 -3.767 2.181 4.026 1.00 2.43 H new ATOM 0 HG21 THR A 6 -3.536 4.569 2.364 1.00 2.19 H new ATOM 0 HG22 THR A 6 -1.760 4.612 2.269 1.00 2.19 H new ATOM 0 HG23 THR A 6 -2.626 3.076 2.033 1.00 2.19 H new ATOM 93 N PRO A 7 -0.427 0.626 4.610 1.00 0.81 N ATOM 94 CA PRO A 7 -0.481 -0.829 4.434 1.00 0.78 C ATOM 95 C PRO A 7 -1.760 -1.420 5.014 1.00 0.74 C ATOM 96 O PRO A 7 -2.152 -1.113 6.143 1.00 1.23 O ATOM 97 CB PRO A 7 0.755 -1.331 5.188 1.00 1.12 C ATOM 98 CG PRO A 7 1.668 -0.160 5.199 1.00 1.14 C ATOM 99 CD PRO A 7 0.767 1.028 5.372 1.00 1.10 C ATOM 0 HA PRO A 7 -0.485 -1.122 3.384 1.00 0.78 H new ATOM 0 HB2 PRO A 7 0.503 -1.651 6.199 1.00 1.12 H new ATOM 0 HB3 PRO A 7 1.208 -2.186 4.687 1.00 1.12 H new ATOM 0 HG2 PRO A 7 2.391 -0.230 6.012 1.00 1.14 H new ATOM 0 HG3 PRO A 7 2.237 -0.093 4.272 1.00 1.14 H new ATOM 0 HD2 PRO A 7 0.537 1.215 6.421 1.00 1.10 H new ATOM 0 HD3 PRO A 7 1.215 1.940 4.976 1.00 1.10 H new ATOM 107 N GLY A 8 -2.400 -2.263 4.230 1.00 0.74 N ATOM 108 CA GLY A 8 -3.716 -2.754 4.567 1.00 0.79 C ATOM 109 C GLY A 8 -4.696 -2.419 3.469 1.00 0.74 C ATOM 110 O GLY A 8 -5.452 -3.277 3.014 1.00 1.17 O ATOM 0 H GLY A 8 -2.026 -2.622 3.352 1.00 0.74 H new ATOM 0 HA2 GLY A 8 -3.682 -3.833 4.717 1.00 0.79 H new ATOM 0 HA3 GLY A 8 -4.047 -2.312 5.507 1.00 0.79 H new ATOM 114 N ASN A 9 -4.656 -1.169 3.027 1.00 1.05 N ATOM 115 CA ASN A 9 -5.469 -0.712 1.910 1.00 1.38 C ATOM 116 C ASN A 9 -4.943 0.624 1.398 1.00 1.13 C ATOM 117 O ASN A 9 -5.122 1.661 2.040 1.00 1.89 O ATOM 118 CB ASN A 9 -6.942 -0.569 2.320 1.00 2.39 C ATOM 119 CG ASN A 9 -7.866 -0.316 1.135 1.00 3.21 C ATOM 120 OD1 ASN A 9 -7.467 0.257 0.119 1.00 3.66 O ATOM 121 ND2 ASN A 9 -9.111 -0.742 1.258 1.00 3.96 N ATOM 0 H ASN A 9 -4.061 -0.446 3.432 1.00 1.05 H new ATOM 0 HA ASN A 9 -5.406 -1.457 1.116 1.00 1.38 H new ATOM 0 HB2 ASN A 9 -7.260 -1.475 2.835 1.00 2.39 H new ATOM 0 HB3 ASN A 9 -7.038 0.252 3.031 1.00 2.39 H new ATOM 0 HD21 ASN A 9 -9.776 -0.600 0.498 1.00 3.96 H new ATOM 0 HD22 ASN A 9 -9.407 -1.212 2.113 1.00 3.96 H new ATOM 128 N SER A 10 -4.285 0.594 0.252 1.00 0.88 N ATOM 129 CA SER A 10 -3.806 1.806 -0.385 1.00 1.64 C ATOM 130 C SER A 10 -4.223 1.788 -1.852 1.00 1.50 C ATOM 131 O SER A 10 -4.536 0.717 -2.374 1.00 2.03 O ATOM 132 CB SER A 10 -2.281 1.919 -0.245 1.00 2.42 C ATOM 133 OG SER A 10 -1.607 0.919 -0.994 1.00 2.86 O ATOM 0 H SER A 10 -4.070 -0.263 -0.258 1.00 0.88 H new ATOM 0 HA SER A 10 -4.245 2.677 0.101 1.00 1.64 H new ATOM 0 HB2 SER A 10 -1.957 2.904 -0.580 1.00 2.42 H new ATOM 0 HB3 SER A 10 -2.005 1.834 0.806 1.00 2.42 H new ATOM 0 HG SER A 10 -0.639 1.023 -0.882 1.00 2.86 H new ATOM 154 N GLY A 12 -2.693 1.844 -4.663 1.00 1.50 N ATOM 155 CA GLY A 12 -1.959 0.826 -5.388 1.00 1.81 C ATOM 156 C GLY A 12 -2.256 -0.565 -4.863 1.00 1.34 C ATOM 157 O GLY A 12 -2.977 -1.335 -5.501 1.00 1.56 O ATOM 0 HA2 GLY A 12 -2.216 0.877 -6.446 1.00 1.81 H new ATOM 0 HA3 GLY A 12 -0.890 1.023 -5.309 1.00 1.81 H new ATOM 161 N VAL A 13 -1.703 -0.887 -3.699 1.00 1.06 N ATOM 162 CA VAL A 13 -1.951 -2.175 -3.062 1.00 0.94 C ATOM 163 C VAL A 13 -2.217 -1.982 -1.571 1.00 0.94 C ATOM 164 O VAL A 13 -3.360 -1.816 -1.151 1.00 1.85 O ATOM 165 CB VAL A 13 -0.770 -3.159 -3.240 1.00 1.42 C ATOM 166 CG1 VAL A 13 -1.118 -4.527 -2.667 1.00 2.01 C ATOM 167 CG2 VAL A 13 -0.377 -3.279 -4.703 1.00 1.99 C ATOM 0 H VAL A 13 -1.079 -0.272 -3.176 1.00 1.06 H new ATOM 0 HA VAL A 13 -2.825 -2.605 -3.551 1.00 0.94 H new ATOM 0 HB VAL A 13 0.084 -2.762 -2.691 1.00 1.42 H new ATOM 0 HG11 VAL A 13 -0.274 -5.204 -2.803 1.00 2.01 H new ATOM 0 HG12 VAL A 13 -1.339 -4.431 -1.604 1.00 2.01 H new ATOM 0 HG13 VAL A 13 -1.990 -4.927 -3.184 1.00 2.01 H new ATOM 0 HG21 VAL A 13 0.455 -3.976 -4.800 1.00 1.99 H new ATOM 0 HG22 VAL A 13 -1.227 -3.645 -5.279 1.00 1.99 H new ATOM 0 HG23 VAL A 13 -0.077 -2.301 -5.081 1.00 1.99 H new ATOM 177 N GLY A 14 -1.151 -1.952 -0.780 1.00 0.93 N ATOM 178 CA GLY A 14 -1.296 -1.817 0.655 1.00 1.12 C ATOM 179 C GLY A 14 -1.593 -3.143 1.319 1.00 1.65 C ATOM 180 O GLY A 14 -2.683 -3.691 1.161 1.00 2.10 O ATOM 0 H GLY A 14 -0.188 -2.019 -1.109 1.00 0.93 H new ATOM 0 HA2 GLY A 14 -0.381 -1.398 1.074 1.00 1.12 H new ATOM 0 HA3 GLY A 14 -2.099 -1.113 0.874 1.00 1.12 H new ATOM 184 N HIS A 15 -0.627 -3.657 2.067 1.00 1.91 N ATOM 185 CA HIS A 15 -0.780 -4.929 2.754 1.00 2.63 C ATOM 186 C HIS A 15 0.159 -4.986 3.955 1.00 2.88 C ATOM 187 O HIS A 15 -0.313 -5.310 5.060 1.00 3.11 O ATOM 188 CB HIS A 15 -0.524 -6.114 1.803 1.00 3.38 C ATOM 189 CG HIS A 15 0.905 -6.283 1.375 1.00 4.23 C ATOM 190 ND1 HIS A 15 1.629 -7.425 1.626 1.00 4.85 N ATOM 191 CD2 HIS A 15 1.738 -5.454 0.700 1.00 4.97 C ATOM 192 CE1 HIS A 15 2.842 -7.292 1.129 1.00 5.75 C ATOM 193 NE2 HIS A 15 2.936 -6.106 0.561 1.00 5.86 N ATOM 194 OXT HIS A 15 1.353 -4.666 3.790 1.00 3.39 O ATOM 0 H HIS A 15 0.277 -3.208 2.213 1.00 1.91 H new ATOM 0 HA HIS A 15 -1.809 -5.009 3.105 1.00 2.63 H new ATOM 0 HB2 HIS A 15 -0.853 -7.031 2.292 1.00 3.38 H new ATOM 0 HB3 HIS A 15 -1.142 -5.988 0.914 1.00 3.38 H new ATOM 0 HD2 HIS A 15 1.502 -4.464 0.339 1.00 4.97 H new ATOM 0 HE1 HIS A 15 3.628 -8.031 1.179 1.00 5.75 H new ATOM 0 HE2 HIS A 15 3.764 -5.735 0.095 1.00 5.86 H new