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 X(o=0,f=-0.096) 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 USER MOD ----------------------------------------------------------------- ATOM 34 N LYS A 3 -1.297 -4.211 -6.848 1.00 0.00 N ATOM 35 CA LYS A 3 -1.137 -4.410 -5.391 1.00 0.00 C ATOM 36 C LYS A 3 -2.451 -4.185 -4.611 1.00 0.00 C ATOM 37 O LYS A 3 -2.814 -5.003 -3.762 1.00 0.00 O ATOM 38 CB LYS A 3 -0.014 -3.481 -4.861 1.00 0.00 C ATOM 39 CG LYS A 3 0.661 -3.982 -3.570 1.00 0.00 C ATOM 40 CD LYS A 3 1.622 -5.154 -3.833 1.00 0.00 C ATOM 41 CE LYS A 3 2.327 -5.576 -2.535 1.00 0.00 C ATOM 42 NZ LYS A 3 3.299 -6.679 -2.769 1.00 0.00 N ATOM 0 HA LYS A 3 -0.859 -5.451 -5.227 1.00 0.00 H new ATOM 0 HB2 LYS A 3 0.745 -3.369 -5.635 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -0.432 -2.491 -4.679 1.00 0.00 H new ATOM 0 HG2 LYS A 3 1.210 -3.162 -3.107 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -0.104 -4.295 -2.860 1.00 0.00 H new ATOM 0 HD2 LYS A 3 1.070 -5.999 -4.245 1.00 0.00 H new ATOM 0 HD3 LYS A 3 2.363 -4.864 -4.578 1.00 0.00 H new ATOM 0 HE2 LYS A 3 2.846 -4.718 -2.108 1.00 0.00 H new ATOM 0 HE3 LYS A 3 1.584 -5.895 -1.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 3.755 -6.937 -1.870 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 2.799 -7.506 -3.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 4.023 -6.366 -3.447 1.00 0.00 H new ATOM 52 N ALA A 4 -3.174 -3.096 -4.920 1.00 0.00 N ATOM 53 CA ALA A 4 -4.450 -2.704 -4.299 1.00 0.00 C ATOM 54 C ALA A 4 -5.250 -1.769 -5.221 1.00 0.00 C ATOM 55 O ALA A 4 -4.763 -0.694 -5.579 1.00 0.00 O ATOM 56 CB ALA A 4 -4.144 -2.044 -2.946 1.00 0.00 C ATOM 0 H ALA A 4 -2.873 -2.438 -5.639 1.00 0.00 H new ATOM 0 HA ALA A 4 -5.073 -3.584 -4.138 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -5.077 -1.745 -2.468 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -3.619 -2.753 -2.306 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -3.519 -1.165 -3.103 1.00 0.00 H new ATOM 62 N GLY A 5 -6.499 -2.132 -5.545 1.00 0.00 N ATOM 63 CA GLY A 5 -7.368 -1.392 -6.485 1.00 0.00 C ATOM 64 C GLY A 5 -7.830 -0.017 -5.986 1.00 0.00 C ATOM 65 O GLY A 5 -8.248 0.818 -6.788 1.00 0.00 O ATOM 0 H GLY A 5 -6.946 -2.962 -5.157 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -6.833 -1.261 -7.426 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -8.247 -1.999 -6.700 1.00 0.00 H new ATOM 69 N VAL A 6 -7.695 0.242 -4.680 1.00 0.00 N ATOM 70 CA VAL A 6 -7.890 1.564 -4.042 1.00 0.00 C ATOM 71 C VAL A 6 -6.843 2.597 -4.523 1.00 0.00 C ATOM 72 O VAL A 6 -7.087 3.802 -4.444 1.00 0.00 O ATOM 73 CB VAL A 6 -7.831 1.445 -2.493 1.00 0.00 C ATOM 74 CG1 VAL A 6 -8.243 2.747 -1.783 1.00 0.00 C ATOM 75 CG2 VAL A 6 -8.736 0.320 -1.952 1.00 0.00 C ATOM 0 H VAL A 6 -7.439 -0.483 -4.009 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.878 1.916 -4.339 1.00 0.00 H new ATOM 0 HB VAL A 6 -6.787 1.219 -2.277 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -8.184 2.607 -0.704 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -7.572 3.552 -2.082 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -9.265 3.005 -2.060 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -8.657 0.280 -0.866 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -9.770 0.518 -2.234 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -8.421 -0.635 -2.374 1.00 0.00 H new ATOM 85 N GLY A 7 -5.686 2.142 -5.033 1.00 0.00 N ATOM 86 CA GLY A 7 -4.520 2.984 -5.351 1.00 0.00 C ATOM 87 C GLY A 7 -3.437 2.962 -4.261 1.00 0.00 C ATOM 88 O GLY A 7 -2.757 3.969 -4.065 1.00 0.00 O ATOM 0 H GLY A 7 -5.532 1.155 -5.240 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.085 2.649 -6.292 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.853 4.011 -5.502 1.00 0.00 H new ATOM 92 N GLN A 8 -3.293 1.826 -3.561 1.00 0.00 N ATOM 93 CA GLN A 8 -2.305 1.570 -2.498 1.00 0.00 C ATOM 94 C GLN A 8 -2.535 2.430 -1.236 1.00 0.00 C ATOM 95 O GLN A 8 -1.663 3.200 -0.818 1.00 0.00 O ATOM 96 CB GLN A 8 -0.857 1.598 -3.037 1.00 0.00 C ATOM 97 CG GLN A 8 -0.543 0.348 -3.877 1.00 0.00 C ATOM 98 CD GLN A 8 0.853 0.417 -4.504 1.00 0.00 C ATOM 99 OE1 GLN A 8 1.830 -0.116 -3.990 1.00 0.00 O ATOM 100 NE2 GLN A 8 1.011 1.081 -5.635 1.00 0.00 N ATOM 0 H GLN A 8 -3.893 1.018 -3.729 1.00 0.00 H new ATOM 0 HA GLN A 8 -2.466 0.549 -2.153 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -0.711 2.491 -3.644 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -0.158 1.662 -2.203 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -0.615 -0.539 -3.248 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -1.290 0.243 -4.664 1.00 0.00 H new ATOM 0 HE21 GLN A 8 0.210 1.531 -6.078 1.00 0.00 H new ATOM 0 HE22 GLN A 8 1.934 1.143 -6.065 1.00 0.00 H new ATOM 120 N TRP A 10 -4.449 1.173 2.435 1.00 0.00 N ATOM 121 CA TRP A 10 -5.025 0.222 3.395 1.00 0.00 C ATOM 122 C TRP A 10 -3.945 -0.125 4.449 1.00 0.00 C ATOM 123 O TRP A 10 -3.021 0.654 4.681 1.00 0.00 O ATOM 124 CB TRP A 10 -5.614 -1.017 2.672 1.00 0.00 C ATOM 125 CG TRP A 10 -4.646 -1.796 1.830 1.00 0.00 C ATOM 126 CD1 TRP A 10 -4.324 -1.466 0.568 1.00 0.00 C ATOM 127 CD2 TRP A 10 -3.826 -2.970 2.141 1.00 0.00 C ATOM 128 NE1 TRP A 10 -3.321 -2.291 0.115 1.00 0.00 N ATOM 129 CE2 TRP A 10 -2.977 -3.239 1.036 1.00 0.00 C ATOM 130 CE3 TRP A 10 -3.655 -3.807 3.257 1.00 0.00 C ATOM 131 CZ2 TRP A 10 -2.007 -4.244 1.049 1.00 0.00 C ATOM 132 CZ3 TRP A 10 -2.655 -4.805 3.299 1.00 0.00 C ATOM 133 CH2 TRP A 10 -1.818 -5.012 2.199 1.00 0.00 C ATOM 0 HA TRP A 10 -5.870 0.669 3.918 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -6.037 -1.686 3.421 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -6.437 -0.688 2.038 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -4.783 -0.673 -0.004 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.884 -2.205 -0.803 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -4.308 -3.684 4.109 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -1.405 -4.426 0.171 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -2.537 -5.411 4.185 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -1.036 -5.756 2.238 1.00 0.00 H new ATOM 143 N LYS A 11 -4.028 -1.312 5.063 1.00 0.00 N ATOM 144 CA LYS A 11 -3.054 -1.844 6.034 1.00 0.00 C ATOM 145 C LYS A 11 -1.588 -1.768 5.524 1.00 0.00 C ATOM 146 O LYS A 11 -0.710 -1.304 6.251 1.00 0.00 O ATOM 147 CB LYS A 11 -3.434 -3.267 6.521 1.00 0.00 C ATOM 148 CG LYS A 11 -4.948 -3.566 6.657 1.00 0.00 C ATOM 149 CD LYS A 11 -5.280 -5.070 6.687 1.00 0.00 C ATOM 150 CE LYS A 11 -5.213 -5.750 5.296 1.00 0.00 C ATOM 151 NZ LYS A 11 -5.762 -7.134 5.340 1.00 0.00 N ATOM 0 H LYS A 11 -4.802 -1.954 4.893 1.00 0.00 H new ATOM 0 HA LYS A 11 -3.103 -1.188 6.903 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.003 -3.991 5.830 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.964 -3.433 7.490 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.321 -3.102 7.570 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.478 -3.102 5.825 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.587 -5.573 7.361 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.280 -5.204 7.100 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.773 -5.158 4.573 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.179 -5.778 4.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.703 -7.561 4.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.211 -7.705 6.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.756 -7.104 5.644 1.00 0.00 H new ATOM 161 N GLU A 12 -1.358 -2.152 4.256 1.00 0.00 N ATOM 162 CA GLU A 12 -0.104 -2.053 3.486 1.00 0.00 C ATOM 163 C GLU A 12 1.084 -2.793 4.152 1.00 0.00 C ATOM 164 O GLU A 12 0.911 -3.542 5.117 1.00 0.00 O ATOM 165 CB GLU A 12 0.168 -0.566 3.165 1.00 0.00 C ATOM 166 CG GLU A 12 -0.642 -0.044 1.962 1.00 0.00 C ATOM 167 CD GLU A 12 0.046 -0.364 0.621 1.00 0.00 C ATOM 168 OE1 GLU A 12 1.181 0.122 0.392 1.00 0.00 O ATOM 169 OE2 GLU A 12 -0.537 -1.090 -0.216 1.00 0.00 O ATOM 0 H GLU A 12 -2.102 -2.573 3.699 1.00 0.00 H new ATOM 0 HA GLU A 12 -0.221 -2.583 2.541 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -0.068 0.037 4.042 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.231 -0.434 2.963 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -1.637 -0.489 1.974 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -0.774 1.034 2.054 1.00 0.00 H new ATOM 174 N ASN A 13 2.305 -2.618 3.623 1.00 0.00 N ATOM 175 CA ASN A 13 3.535 -3.157 4.228 1.00 0.00 C ATOM 176 C ASN A 13 4.018 -2.347 5.459 1.00 0.00 C ATOM 177 O ASN A 13 4.826 -2.837 6.251 1.00 0.00 O ATOM 178 CB ASN A 13 4.635 -3.274 3.157 1.00 0.00 C ATOM 179 CG ASN A 13 5.144 -1.926 2.648 1.00 0.00 C ATOM 180 OD1 ASN A 13 5.963 -1.270 3.281 1.00 0.00 O ATOM 181 ND2 ASN A 13 4.673 -1.468 1.499 1.00 0.00 N ATOM 0 H ASN A 13 2.468 -2.097 2.761 1.00 0.00 H new ATOM 0 HA ASN A 13 3.302 -4.151 4.610 1.00 0.00 H new ATOM 0 HB2 ASN A 13 5.473 -3.836 3.569 1.00 0.00 H new ATOM 0 HB3 ASN A 13 4.250 -3.848 2.315 1.00 0.00 H new ATOM 0 HD21 ASN A 13 4.992 -0.568 1.140 1.00 0.00 H new ATOM 0 HD22 ASN A 13 3.991 -2.015 0.973 1.00 0.00 H new ATOM 187 N SER A 14 3.529 -1.115 5.633 1.00 0.00 N ATOM 188 CA SER A 14 3.879 -0.213 6.744 1.00 0.00 C ATOM 189 C SER A 14 3.245 -0.627 8.092 1.00 0.00 C ATOM 190 O SER A 14 2.192 -1.280 8.102 1.00 0.00 O ATOM 191 CB SER A 14 3.389 1.215 6.425 1.00 0.00 C ATOM 192 OG SER A 14 3.830 1.648 5.141 1.00 0.00 O ATOM 0 H SER A 14 2.857 -0.702 4.986 1.00 0.00 H new ATOM 0 HA SER A 14 4.963 -0.264 6.844 1.00 0.00 H new ATOM 0 HB2 SER A 14 2.300 1.244 6.465 1.00 0.00 H new ATOM 0 HB3 SER A 14 3.754 1.904 7.187 1.00 0.00 H new ATOM 0 HG SER A 14 3.501 2.555 4.971 1.00 0.00 H new ATOM 197 N PRO A 15 3.821 -0.202 9.238 1.00 0.00 N ATOM 198 CA PRO A 15 3.179 -0.337 10.547 1.00 0.00 C ATOM 199 C PRO A 15 2.059 0.703 10.744 1.00 0.00 C ATOM 200 O PRO A 15 1.227 0.529 11.631 1.00 0.00 O ATOM 201 CB PRO A 15 4.310 -0.141 11.562 1.00 0.00 C ATOM 202 CG PRO A 15 5.271 0.810 10.848 1.00 0.00 C ATOM 203 CD PRO A 15 5.151 0.383 9.385 1.00 0.00 C ATOM 0 HA PRO A 15 2.692 -1.306 10.659 1.00 0.00 H new ATOM 0 HB2 PRO A 15 3.942 0.286 12.495 1.00 0.00 H new ATOM 0 HB3 PRO A 15 4.793 -1.086 11.812 1.00 0.00 H new ATOM 0 HG2 PRO A 15 4.986 1.853 10.989 1.00 0.00 H new ATOM 0 HG3 PRO A 15 6.291 0.705 11.217 1.00 0.00 H new ATOM 0 HD2 PRO A 15 5.276 1.237 8.719 1.00 0.00 H new ATOM 0 HD3 PRO A 15 5.925 -0.340 9.126 1.00 0.00 H new ATOM 208 N LEU A 16 2.063 1.796 9.952 1.00 0.00 N ATOM 209 CA LEU A 16 1.064 2.889 9.853 1.00 0.00 C ATOM 210 C LEU A 16 0.726 3.617 11.164 1.00 0.00 C ATOM 211 O LEU A 16 -0.247 4.362 11.279 1.00 0.00 O ATOM 212 CB LEU A 16 -0.162 2.413 9.070 1.00 0.00 C ATOM 213 CG LEU A 16 -1.203 1.574 9.844 1.00 0.00 C ATOM 214 CD1 LEU A 16 -2.604 2.201 9.761 1.00 0.00 C ATOM 215 CD2 LEU A 16 -1.278 0.133 9.323 1.00 0.00 C ATOM 0 H LEU A 16 2.835 1.953 9.305 1.00 0.00 H new ATOM 0 HA LEU A 16 1.547 3.686 9.287 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.667 3.290 8.664 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.185 1.824 8.221 1.00 0.00 H new ATOM 0 HG LEU A 16 -0.871 1.560 10.882 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.312 1.585 10.316 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.580 3.203 10.190 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.915 2.260 8.718 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.022 -0.422 9.894 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -1.561 0.141 8.270 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.305 -0.345 9.433 1.00 0.00 H new ATOM 226 N ASN A 17 1.557 3.333 12.156 1.00 0.00 N ATOM 227 CA ASN A 17 1.493 3.758 13.557 1.00 0.00 C ATOM 228 C ASN A 17 0.317 3.100 14.328 1.00 0.00 C ATOM 229 O ASN A 17 -0.231 3.685 15.265 1.00 0.00 O ATOM 230 CB ASN A 17 1.568 5.303 13.650 1.00 0.00 C ATOM 231 CG ASN A 17 2.798 5.752 14.432 1.00 0.00 C ATOM 232 OD1 ASN A 17 2.716 6.189 15.575 1.00 0.00 O ATOM 233 ND2 ASN A 17 3.976 5.634 13.841 1.00 0.00 N ATOM 0 H ASN A 17 2.373 2.743 11.990 1.00 0.00 H new ATOM 0 HA ASN A 17 2.371 3.384 14.084 1.00 0.00 H new ATOM 0 HB2 ASN A 17 1.597 5.729 12.647 1.00 0.00 H new ATOM 0 HB3 ASN A 17 0.668 5.685 14.133 1.00 0.00 H new ATOM 0 HD21 ASN A 17 4.825 5.907 14.336 1.00 0.00 H new ATOM 0 HD22 ASN A 17 4.035 5.270 12.890 1.00 0.00 H new ATOM 239 N VAL A 18 -0.082 1.876 13.936 1.00 0.00 N ATOM 240 CA VAL A 18 -1.227 1.144 14.528 1.00 0.00 C ATOM 241 C VAL A 18 -1.007 0.728 16.000 1.00 0.00 C ATOM 242 O VAL A 18 -1.979 0.549 16.736 1.00 0.00 O ATOM 243 CB VAL A 18 -1.610 -0.082 13.658 1.00 0.00 C ATOM 244 CG1 VAL A 18 -0.651 -1.278 13.812 1.00 0.00 C ATOM 245 CG2 VAL A 18 -3.056 -0.546 13.903 1.00 0.00 C ATOM 0 H VAL A 18 0.384 1.358 13.191 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.059 1.848 14.538 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.522 0.278 12.633 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -0.984 -2.096 13.173 1.00 0.00 H new ATOM 0 HG12 VAL A 18 0.355 -0.977 13.521 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -0.645 -1.608 14.851 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -3.274 -1.406 13.270 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.176 -0.826 14.950 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -3.744 0.265 13.663 1.00 0.00 H new ATOM 255 N SER A 19 0.257 0.588 16.432 1.00 0.00 N ATOM 256 CA SER A 19 0.667 0.155 17.783 1.00 0.00 C ATOM 257 C SER A 19 0.187 1.083 18.907 1.00 0.00 C ATOM 258 O SER A 19 0.470 2.304 18.862 1.00 0.00 O ATOM 259 CB SER A 19 2.190 0.017 17.854 1.00 0.00 C ATOM 260 OG SER A 19 2.638 -0.898 16.859 1.00 0.00 O ATOM 261 OXT SER A 19 -0.453 0.578 19.860 1.00 0.00 O ATOM 0 H SER A 19 1.055 0.781 15.827 1.00 0.00 H new ATOM 0 HA SER A 19 0.184 -0.809 17.945 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.660 0.989 17.705 1.00 0.00 H new ATOM 0 HB3 SER A 19 2.487 -0.332 18.843 1.00 0.00 H new ATOM 0 HG SER A 19 3.613 -0.982 16.907 1.00 0.00 H new