USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 98 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 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= 0.55 K(o=0.55,f=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0.0115 USER MOD ----------------------------------------------------------------- ATOM 34 N LYS A 3 -1.068 -5.377 -5.891 1.00 0.00 N ATOM 35 CA LYS A 3 -2.219 -4.719 -6.535 1.00 0.00 C ATOM 36 C LYS A 3 -3.362 -4.525 -5.518 1.00 0.00 C ATOM 37 O LYS A 3 -4.071 -5.470 -5.166 1.00 0.00 O ATOM 38 CB LYS A 3 -2.663 -5.510 -7.791 1.00 0.00 C ATOM 39 CG LYS A 3 -3.746 -4.796 -8.628 1.00 0.00 C ATOM 40 CD LYS A 3 -5.157 -5.377 -8.437 1.00 0.00 C ATOM 41 CE LYS A 3 -6.163 -4.608 -9.307 1.00 0.00 C ATOM 42 NZ LYS A 3 -7.523 -5.210 -9.246 1.00 0.00 N ATOM 0 HA LYS A 3 -1.924 -3.727 -6.876 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -1.792 -5.692 -8.421 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -3.041 -6.484 -7.480 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -3.759 -3.739 -8.363 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -3.477 -4.857 -9.682 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -5.164 -6.433 -8.706 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -5.447 -5.313 -7.388 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -6.210 -3.570 -8.977 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -5.816 -4.598 -10.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -8.172 -4.662 -9.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -7.483 -6.192 -9.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -7.865 -5.196 -8.264 1.00 0.00 H new ATOM 52 N ALA A 4 -3.531 -3.289 -5.043 1.00 0.00 N ATOM 53 CA ALA A 4 -4.635 -2.860 -4.173 1.00 0.00 C ATOM 54 C ALA A 4 -5.835 -2.360 -5.000 1.00 0.00 C ATOM 55 O ALA A 4 -5.663 -1.600 -5.957 1.00 0.00 O ATOM 56 CB ALA A 4 -4.101 -1.759 -3.248 1.00 0.00 C ATOM 0 H ALA A 4 -2.883 -2.532 -5.259 1.00 0.00 H new ATOM 0 HA ALA A 4 -4.995 -3.703 -3.583 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -4.899 -1.419 -2.588 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -3.279 -2.153 -2.650 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -3.744 -0.921 -3.847 1.00 0.00 H new ATOM 62 N GLY A 5 -7.064 -2.700 -4.599 1.00 0.00 N ATOM 63 CA GLY A 5 -8.312 -2.377 -5.317 1.00 0.00 C ATOM 64 C GLY A 5 -8.810 -0.941 -5.117 1.00 0.00 C ATOM 65 O GLY A 5 -10.009 -0.742 -4.917 1.00 0.00 O ATOM 0 H GLY A 5 -7.228 -3.224 -3.740 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -8.158 -2.549 -6.382 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -9.091 -3.066 -4.992 1.00 0.00 H new ATOM 69 N VAL A 6 -7.907 0.047 -5.166 1.00 0.00 N ATOM 70 CA VAL A 6 -8.190 1.487 -4.944 1.00 0.00 C ATOM 71 C VAL A 6 -7.010 2.389 -5.335 1.00 0.00 C ATOM 72 O VAL A 6 -7.180 3.340 -6.097 1.00 0.00 O ATOM 73 CB VAL A 6 -8.663 1.775 -3.490 1.00 0.00 C ATOM 74 CG1 VAL A 6 -7.581 1.756 -2.399 1.00 0.00 C ATOM 75 CG2 VAL A 6 -9.442 3.099 -3.421 1.00 0.00 C ATOM 0 H VAL A 6 -6.923 -0.131 -5.368 1.00 0.00 H new ATOM 0 HA VAL A 6 -9.015 1.736 -5.612 1.00 0.00 H new ATOM 0 HB VAL A 6 -9.305 0.925 -3.260 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -8.036 1.971 -1.432 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -7.112 0.773 -2.369 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.827 2.511 -2.621 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -9.763 3.279 -2.395 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -8.800 3.916 -3.750 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -10.316 3.041 -4.069 1.00 0.00 H new ATOM 85 N GLY A 7 -5.810 2.060 -4.835 1.00 0.00 N ATOM 86 CA GLY A 7 -4.567 2.819 -5.080 1.00 0.00 C ATOM 87 C GLY A 7 -3.585 2.847 -3.903 1.00 0.00 C ATOM 88 O GLY A 7 -3.155 3.926 -3.497 1.00 0.00 O ATOM 0 H GLY A 7 -5.670 1.245 -4.238 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.062 2.391 -5.946 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.830 3.845 -5.339 1.00 0.00 H new ATOM 92 N GLN A 8 -3.237 1.666 -3.373 1.00 0.00 N ATOM 93 CA GLN A 8 -2.250 1.454 -2.291 1.00 0.00 C ATOM 94 C GLN A 8 -2.643 2.164 -0.970 1.00 0.00 C ATOM 95 O GLN A 8 -1.793 2.740 -0.284 1.00 0.00 O ATOM 96 CB GLN A 8 -0.821 1.751 -2.801 1.00 0.00 C ATOM 97 CG GLN A 8 -0.346 0.682 -3.809 1.00 0.00 C ATOM 98 CD GLN A 8 1.052 0.961 -4.377 1.00 0.00 C ATOM 99 OE1 GLN A 8 1.971 0.151 -4.286 1.00 0.00 O ATOM 100 NE2 GLN A 8 1.274 2.097 -5.014 1.00 0.00 N ATOM 0 H GLN A 8 -3.650 0.791 -3.697 1.00 0.00 H new ATOM 0 HA GLN A 8 -2.255 0.400 -2.013 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -0.799 2.733 -3.273 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -0.133 1.788 -1.957 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -0.344 -0.292 -3.321 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -1.060 0.625 -4.631 1.00 0.00 H new ATOM 0 HE21 GLN A 8 0.527 2.786 -5.103 1.00 0.00 H new ATOM 0 HE22 GLN A 8 2.192 2.285 -5.417 1.00 0.00 H new ATOM 120 N TRP A 10 -4.987 0.733 2.159 1.00 0.00 N ATOM 121 CA TRP A 10 -5.719 -0.337 2.853 1.00 0.00 C ATOM 122 C TRP A 10 -5.187 -0.578 4.283 1.00 0.00 C ATOM 123 O TRP A 10 -5.766 -0.101 5.259 1.00 0.00 O ATOM 124 CB TRP A 10 -5.734 -1.607 1.966 1.00 0.00 C ATOM 125 CG TRP A 10 -4.435 -2.070 1.353 1.00 0.00 C ATOM 126 CD1 TRP A 10 -3.895 -1.583 0.216 1.00 0.00 C ATOM 127 CD2 TRP A 10 -3.467 -3.059 1.829 1.00 0.00 C ATOM 128 NE1 TRP A 10 -2.714 -2.240 -0.069 1.00 0.00 N ATOM 129 CE2 TRP A 10 -2.390 -3.141 0.912 1.00 0.00 C ATOM 130 CE3 TRP A 10 -3.330 -3.823 2.999 1.00 0.00 C ATOM 131 CZ2 TRP A 10 -1.259 -3.922 1.155 1.00 0.00 C ATOM 132 CZ3 TRP A 10 -2.184 -4.595 3.275 1.00 0.00 C ATOM 133 CH2 TRP A 10 -1.135 -4.636 2.351 1.00 0.00 C ATOM 0 HA TRP A 10 -6.754 -0.028 3.001 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -6.128 -2.427 2.567 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -6.442 -1.437 1.155 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -4.324 -0.794 -0.384 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.153 -2.075 -0.905 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -4.137 -3.819 3.717 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -0.475 -3.975 0.415 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -2.116 -5.153 4.197 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -0.244 -5.210 2.558 1.00 0.00 H new ATOM 143 N LYS A 11 -4.084 -1.324 4.396 1.00 0.00 N ATOM 144 CA LYS A 11 -3.413 -1.780 5.635 1.00 0.00 C ATOM 145 C LYS A 11 -1.873 -1.863 5.433 1.00 0.00 C ATOM 146 O LYS A 11 -1.197 -2.679 6.068 1.00 0.00 O ATOM 147 CB LYS A 11 -3.971 -3.130 6.185 1.00 0.00 C ATOM 148 CG LYS A 11 -5.454 -3.502 5.959 1.00 0.00 C ATOM 149 CD LYS A 11 -5.680 -5.029 5.984 1.00 0.00 C ATOM 150 CE LYS A 11 -5.073 -5.792 4.775 1.00 0.00 C ATOM 151 NZ LYS A 11 -5.405 -7.243 4.823 1.00 0.00 N ATOM 0 H LYS A 11 -3.593 -1.654 3.565 1.00 0.00 H new ATOM 0 HA LYS A 11 -3.634 -1.028 6.392 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.367 -3.929 5.756 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.795 -3.140 7.261 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.066 -3.033 6.729 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.786 -3.103 5.001 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.253 -5.431 6.902 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.752 -5.224 6.019 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.449 -5.362 3.846 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.990 -5.665 4.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.985 -7.723 4.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.025 -7.657 5.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.438 -7.364 4.803 1.00 0.00 H new ATOM 161 N GLU A 12 -1.329 -1.091 4.476 1.00 0.00 N ATOM 162 CA GLU A 12 0.062 -1.216 4.007 1.00 0.00 C ATOM 163 C GLU A 12 1.083 -1.124 5.158 1.00 0.00 C ATOM 164 O GLU A 12 0.950 -0.293 6.061 1.00 0.00 O ATOM 165 CB GLU A 12 0.423 -0.159 2.954 1.00 0.00 C ATOM 166 CG GLU A 12 -0.460 -0.182 1.698 1.00 0.00 C ATOM 167 CD GLU A 12 0.355 -0.023 0.399 1.00 0.00 C ATOM 168 OE1 GLU A 12 1.248 0.857 0.330 1.00 0.00 O ATOM 169 OE2 GLU A 12 0.113 -0.799 -0.556 1.00 0.00 O ATOM 0 H GLU A 12 -1.850 -0.354 4.001 1.00 0.00 H new ATOM 0 HA GLU A 12 0.117 -2.207 3.556 1.00 0.00 H new ATOM 0 HB2 GLU A 12 0.356 0.828 3.411 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.461 -0.302 2.655 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -1.012 -1.121 1.664 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -1.197 0.619 1.761 1.00 0.00 H new ATOM 174 N ASN A 13 2.115 -1.972 5.108 1.00 0.00 N ATOM 175 CA ASN A 13 3.097 -2.157 6.190 1.00 0.00 C ATOM 176 C ASN A 13 4.507 -2.552 5.681 1.00 0.00 C ATOM 177 O ASN A 13 5.341 -3.057 6.435 1.00 0.00 O ATOM 178 CB ASN A 13 2.520 -3.153 7.217 1.00 0.00 C ATOM 179 CG ASN A 13 2.204 -4.522 6.617 1.00 0.00 C ATOM 180 OD1 ASN A 13 3.058 -5.398 6.528 1.00 0.00 O ATOM 181 ND2 ASN A 13 0.977 -4.748 6.179 1.00 0.00 N ATOM 0 H ASN A 13 2.298 -2.564 4.298 1.00 0.00 H new ATOM 0 HA ASN A 13 3.259 -1.198 6.682 1.00 0.00 H new ATOM 0 HB2 ASN A 13 3.232 -3.277 8.033 1.00 0.00 H new ATOM 0 HB3 ASN A 13 1.611 -2.734 7.648 1.00 0.00 H new ATOM 0 HD21 ASN A 13 0.741 -5.651 5.767 1.00 0.00 H new ATOM 0 HD22 ASN A 13 0.267 -4.020 6.253 1.00 0.00 H new ATOM 187 N SER A 14 4.782 -2.338 4.391 1.00 0.00 N ATOM 188 CA SER A 14 6.030 -2.730 3.715 1.00 0.00 C ATOM 189 C SER A 14 7.259 -1.896 4.155 1.00 0.00 C ATOM 190 O SER A 14 7.101 -0.727 4.533 1.00 0.00 O ATOM 191 CB SER A 14 5.847 -2.585 2.192 1.00 0.00 C ATOM 192 OG SER A 14 4.696 -3.291 1.739 1.00 0.00 O ATOM 0 H SER A 14 4.124 -1.873 3.766 1.00 0.00 H new ATOM 0 HA SER A 14 6.229 -3.764 3.997 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.754 -1.530 1.934 1.00 0.00 H new ATOM 0 HB3 SER A 14 6.732 -2.962 1.680 1.00 0.00 H new ATOM 0 HG SER A 14 4.604 -3.180 0.770 1.00 0.00 H new ATOM 197 N PRO A 15 8.494 -2.443 4.041 1.00 0.00 N ATOM 198 CA PRO A 15 9.737 -1.692 4.247 1.00 0.00 C ATOM 199 C PRO A 15 10.067 -0.728 3.092 1.00 0.00 C ATOM 200 O PRO A 15 10.956 0.107 3.256 1.00 0.00 O ATOM 201 CB PRO A 15 10.824 -2.761 4.402 1.00 0.00 C ATOM 202 CG PRO A 15 10.310 -3.916 3.547 1.00 0.00 C ATOM 203 CD PRO A 15 8.798 -3.841 3.747 1.00 0.00 C ATOM 0 HA PRO A 15 9.653 -1.046 5.121 1.00 0.00 H new ATOM 0 HB2 PRO A 15 11.792 -2.403 4.053 1.00 0.00 H new ATOM 0 HB3 PRO A 15 10.950 -3.057 5.443 1.00 0.00 H new ATOM 0 HG2 PRO A 15 10.585 -3.797 2.499 1.00 0.00 H new ATOM 0 HG3 PRO A 15 10.714 -4.873 3.876 1.00 0.00 H new ATOM 0 HD2 PRO A 15 8.270 -4.174 2.853 1.00 0.00 H new ATOM 0 HD3 PRO A 15 8.481 -4.488 4.565 1.00 0.00 H new ATOM 208 N LEU A 16 9.402 -0.880 1.930 1.00 0.00 N ATOM 209 CA LEU A 16 9.345 -0.003 0.732 1.00 0.00 C ATOM 210 C LEU A 16 10.676 0.308 0.030 1.00 0.00 C ATOM 211 O LEU A 16 10.746 1.066 -0.938 1.00 0.00 O ATOM 212 CB LEU A 16 8.448 1.209 1.017 1.00 0.00 C ATOM 213 CG LEU A 16 8.996 2.389 1.853 1.00 0.00 C ATOM 214 CD1 LEU A 16 9.561 3.530 0.989 1.00 0.00 C ATOM 215 CD2 LEU A 16 7.885 2.962 2.746 1.00 0.00 C ATOM 0 H LEU A 16 8.827 -1.710 1.787 1.00 0.00 H new ATOM 0 HA LEU A 16 8.875 -0.594 -0.054 1.00 0.00 H new ATOM 0 HB2 LEU A 16 8.130 1.612 0.055 1.00 0.00 H new ATOM 0 HB3 LEU A 16 7.554 0.841 1.520 1.00 0.00 H new ATOM 0 HG LEU A 16 9.812 1.985 2.452 1.00 0.00 H new ATOM 0 HD11 LEU A 16 9.929 4.327 1.635 1.00 0.00 H new ATOM 0 HD12 LEU A 16 10.379 3.152 0.377 1.00 0.00 H new ATOM 0 HD13 LEU A 16 8.775 3.921 0.343 1.00 0.00 H new ATOM 0 HD21 LEU A 16 8.280 3.792 3.331 1.00 0.00 H new ATOM 0 HD22 LEU A 16 7.064 3.316 2.123 1.00 0.00 H new ATOM 0 HD23 LEU A 16 7.522 2.185 3.419 1.00 0.00 H new ATOM 226 N ASN A 17 11.710 -0.337 0.546 1.00 0.00 N ATOM 227 CA ASN A 17 13.118 -0.348 0.124 1.00 0.00 C ATOM 228 C ASN A 17 13.860 0.933 0.568 1.00 0.00 C ATOM 229 O ASN A 17 14.576 1.563 -0.215 1.00 0.00 O ATOM 230 CB ASN A 17 13.272 -0.686 -1.374 1.00 0.00 C ATOM 231 CG ASN A 17 12.577 -1.993 -1.755 1.00 0.00 C ATOM 232 OD1 ASN A 17 11.564 -2.007 -2.446 1.00 0.00 O ATOM 233 ND2 ASN A 17 13.082 -3.131 -1.302 1.00 0.00 N ATOM 0 H ASN A 17 11.577 -0.934 1.362 1.00 0.00 H new ATOM 0 HA ASN A 17 13.617 -1.163 0.647 1.00 0.00 H new ATOM 0 HB2 ASN A 17 12.860 0.128 -1.971 1.00 0.00 H new ATOM 0 HB3 ASN A 17 14.332 -0.757 -1.620 1.00 0.00 H new ATOM 0 HD21 ASN A 17 12.628 -4.016 -1.528 1.00 0.00 H new ATOM 0 HD22 ASN A 17 13.924 -3.122 -0.727 1.00 0.00 H new ATOM 239 N VAL A 18 13.686 1.321 1.841 1.00 0.00 N ATOM 240 CA VAL A 18 14.473 2.388 2.506 1.00 0.00 C ATOM 241 C VAL A 18 15.971 2.015 2.590 1.00 0.00 C ATOM 242 O VAL A 18 16.830 2.900 2.552 1.00 0.00 O ATOM 243 CB VAL A 18 13.900 2.691 3.916 1.00 0.00 C ATOM 244 CG1 VAL A 18 14.790 3.597 4.789 1.00 0.00 C ATOM 245 CG2 VAL A 18 12.520 3.364 3.796 1.00 0.00 C ATOM 0 H VAL A 18 12.986 0.900 2.452 1.00 0.00 H new ATOM 0 HA VAL A 18 14.392 3.290 1.900 1.00 0.00 H new ATOM 0 HB VAL A 18 13.841 1.720 4.408 1.00 0.00 H new ATOM 0 HG11 VAL A 18 14.311 3.755 5.755 1.00 0.00 H new ATOM 0 HG12 VAL A 18 15.759 3.121 4.938 1.00 0.00 H new ATOM 0 HG13 VAL A 18 14.930 4.557 4.292 1.00 0.00 H new ATOM 0 HG21 VAL A 18 12.129 3.571 4.792 1.00 0.00 H new ATOM 0 HG22 VAL A 18 12.618 4.298 3.243 1.00 0.00 H new ATOM 0 HG23 VAL A 18 11.836 2.699 3.268 1.00 0.00 H new ATOM 255 N SER A 19 16.289 0.713 2.668 1.00 0.00 N ATOM 256 CA SER A 19 17.652 0.147 2.664 1.00 0.00 C ATOM 257 C SER A 19 18.446 0.395 1.370 1.00 0.00 C ATOM 258 O SER A 19 19.670 0.641 1.479 1.00 0.00 O ATOM 259 CB SER A 19 17.600 -1.351 2.991 1.00 0.00 C ATOM 260 OG SER A 19 16.595 -2.013 2.226 1.00 0.00 O ATOM 261 OXT SER A 19 17.876 0.349 0.254 1.00 0.00 O ATOM 0 H SER A 19 15.572 -0.009 2.739 1.00 0.00 H new ATOM 0 HA SER A 19 18.199 0.683 3.440 1.00 0.00 H new ATOM 0 HB2 SER A 19 18.571 -1.804 2.789 1.00 0.00 H new ATOM 0 HB3 SER A 19 17.400 -1.487 4.054 1.00 0.00 H new ATOM 0 HG SER A 19 16.586 -2.966 2.454 1.00 0.00 H new