USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=6 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 Single : A 3 CYS SG : rot 175:sc= 0.729 USER MOD Single : A 4 HIS : no HE2:sc= -4.29! C(o=-4.3!,f=-5.1!) USER MOD Single : A 5 ASN : amide:sc= -0.0822 K(o=-0.082,f=-2.2!) USER MOD Single : A 6 HIS :FLIP no HE2:sc= 0.279 F(o=-2.1!,f=0.28) USER MOD Single : A 10 MET CE :methyl 162:sc= -0.383 (180deg=-1.91!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 CYS SG : rot 54:sc= 0.137 USER MOD ----------------------------------------------------------------- ATOM 13 N ALA A 2 20.766 0.710 2.230 1.00 0.00 N ATOM 14 CA ALA A 2 19.397 1.070 1.880 1.00 0.00 C ATOM 15 C ALA A 2 18.692 1.727 3.063 1.00 0.00 C ATOM 16 O ALA A 2 19.083 1.539 4.215 1.00 0.00 O ATOM 17 CB ALA A 2 18.621 -0.176 1.449 1.00 0.00 C ATOM 0 HA ALA A 2 19.431 1.780 1.054 1.00 0.00 H new ATOM 0 HB1 ALA A 2 17.600 0.103 1.190 1.00 0.00 H new ATOM 0 HB2 ALA A 2 19.106 -0.625 0.582 1.00 0.00 H new ATOM 0 HB3 ALA A 2 18.604 -0.895 2.268 1.00 0.00 H new ATOM 23 N CYS A 3 17.653 2.503 2.769 1.00 0.00 N ATOM 24 CA CYS A 3 16.899 3.187 3.814 1.00 0.00 C ATOM 25 C CYS A 3 16.563 2.225 4.950 1.00 0.00 C ATOM 26 O CYS A 3 17.040 2.384 6.073 1.00 0.00 O ATOM 27 CB CYS A 3 15.605 3.755 3.231 1.00 0.00 C ATOM 28 SG CYS A 3 14.933 2.592 2.017 1.00 0.00 S ATOM 0 H CYS A 3 17.316 2.673 1.822 1.00 0.00 H new ATOM 0 HA CYS A 3 17.512 3.998 4.208 1.00 0.00 H new ATOM 0 HB2 CYS A 3 14.880 3.928 4.026 1.00 0.00 H new ATOM 0 HB3 CYS A 3 15.797 4.719 2.760 1.00 0.00 H new ATOM 0 HG CYS A 3 13.783 3.025 1.591 1.00 0.00 H new ATOM 33 N HIS A 4 15.741 1.225 4.647 1.00 0.00 N ATOM 34 CA HIS A 4 15.348 0.241 5.646 1.00 0.00 C ATOM 35 C HIS A 4 15.724 -1.162 5.185 1.00 0.00 C ATOM 36 O HIS A 4 15.792 -1.436 3.986 1.00 0.00 O ATOM 37 CB HIS A 4 13.839 0.317 5.893 1.00 0.00 C ATOM 38 CG HIS A 4 13.511 1.604 6.600 1.00 0.00 C ATOM 39 ND1 HIS A 4 12.210 2.056 6.751 1.00 0.00 N ATOM 40 CD2 HIS A 4 14.307 2.544 7.209 1.00 0.00 C ATOM 41 CE1 HIS A 4 12.259 3.220 7.425 1.00 0.00 C ATOM 42 NE2 HIS A 4 13.513 3.563 7.730 1.00 0.00 N ATOM 0 H HIS A 4 15.337 1.076 3.722 1.00 0.00 H new ATOM 0 HA HIS A 4 15.875 0.460 6.575 1.00 0.00 H new ATOM 0 HB2 HIS A 4 13.301 0.262 4.946 1.00 0.00 H new ATOM 0 HB3 HIS A 4 13.515 -0.533 6.493 1.00 0.00 H new ATOM 0 HD1 HIS A 4 11.368 1.591 6.413 1.00 0.00 H new ATOM 0 HD2 HIS A 4 15.384 2.500 7.274 1.00 0.00 H new ATOM 0 HE1 HIS A 4 11.390 3.805 7.687 1.00 0.00 H new ATOM 50 N ASN A 5 15.969 -2.045 6.145 1.00 0.00 N ATOM 51 CA ASN A 5 16.341 -3.419 5.829 1.00 0.00 C ATOM 52 C ASN A 5 15.217 -4.122 5.073 1.00 0.00 C ATOM 53 O ASN A 5 15.464 -4.860 4.120 1.00 0.00 O ATOM 54 CB ASN A 5 16.641 -4.181 7.120 1.00 0.00 C ATOM 55 CG ASN A 5 18.011 -3.783 7.658 1.00 0.00 C ATOM 56 OD1 ASN A 5 18.832 -3.232 6.925 1.00 0.00 O ATOM 57 ND2 ASN A 5 18.309 -4.032 8.904 1.00 0.00 N ATOM 0 H ASN A 5 15.918 -1.837 7.142 1.00 0.00 H new ATOM 0 HA ASN A 5 17.229 -3.400 5.197 1.00 0.00 H new ATOM 0 HB2 ASN A 5 15.874 -3.967 7.864 1.00 0.00 H new ATOM 0 HB3 ASN A 5 16.613 -5.254 6.933 1.00 0.00 H new ATOM 0 HD21 ASN A 5 19.224 -3.770 9.272 1.00 0.00 H new ATOM 0 HD22 ASN A 5 17.627 -4.489 9.510 1.00 0.00 H new ATOM 64 N HIS A 6 13.982 -3.888 5.506 1.00 0.00 N ATOM 65 CA HIS A 6 12.828 -4.506 4.863 1.00 0.00 C ATOM 66 C HIS A 6 11.764 -3.459 4.544 1.00 0.00 C ATOM 67 O HIS A 6 10.582 -3.779 4.414 1.00 0.00 O ATOM 68 CB HIS A 6 12.238 -5.583 5.774 1.00 0.00 C ATOM 69 CG HIS A 6 13.073 -6.828 5.669 1.00 0.00 C ATOM 70 ND1 HIS A 6 14.078 -7.186 4.804 1.00 0.00 N flip ATOM 71 CD2 HIS A 6 12.919 -7.899 6.535 1.00 0.00 C flip ATOM 72 CE1 HIS A 6 14.542 -8.457 5.127 1.00 0.00 C flip ATOM 73 NE2 HIS A 6 13.810 -8.842 6.177 1.00 0.00 N flip ATOM 0 H HIS A 6 13.756 -3.280 6.293 1.00 0.00 H new ATOM 0 HA HIS A 6 13.157 -4.963 3.930 1.00 0.00 H new ATOM 0 HB2 HIS A 6 12.215 -5.232 6.806 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.208 -5.796 5.487 1.00 0.00 H new ATOM 0 HD1 HIS A 6 14.430 -6.608 4.041 1.00 0.00 H new ATOM 0 HD2 HIS A 6 12.212 -7.965 7.349 1.00 0.00 H new ATOM 0 HE1 HIS A 6 15.326 -9.014 4.635 1.00 0.00 H new ATOM 81 N ALA A 7 12.192 -2.208 4.421 1.00 0.00 N ATOM 82 CA ALA A 7 11.270 -1.120 4.120 1.00 0.00 C ATOM 83 C ALA A 7 10.392 -0.816 5.329 1.00 0.00 C ATOM 84 O ALA A 7 10.475 -1.493 6.355 1.00 0.00 O ATOM 85 CB ALA A 7 10.391 -1.494 2.925 1.00 0.00 C ATOM 0 H ALA A 7 13.166 -1.923 4.524 1.00 0.00 H new ATOM 0 HA ALA A 7 11.851 -0.231 3.875 1.00 0.00 H new ATOM 0 HB1 ALA A 7 9.705 -0.675 2.707 1.00 0.00 H new ATOM 0 HB2 ALA A 7 11.020 -1.681 2.055 1.00 0.00 H new ATOM 0 HB3 ALA A 7 9.820 -2.392 3.160 1.00 0.00 H new ATOM 91 N PRO A 8 9.558 0.185 5.228 1.00 0.00 N ATOM 92 CA PRO A 8 9.437 1.019 4.000 1.00 0.00 C ATOM 93 C PRO A 8 10.752 1.690 3.631 1.00 0.00 C ATOM 94 O PRO A 8 11.518 2.104 4.500 1.00 0.00 O ATOM 95 CB PRO A 8 8.383 2.073 4.358 1.00 0.00 C ATOM 96 CG PRO A 8 7.661 1.542 5.551 1.00 0.00 C ATOM 97 CD PRO A 8 8.633 0.618 6.278 1.00 0.00 C ATOM 0 HA PRO A 8 9.163 0.416 3.134 1.00 0.00 H new ATOM 0 HB2 PRO A 8 8.850 3.033 4.579 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.697 2.237 3.527 1.00 0.00 H new ATOM 0 HG2 PRO A 8 7.340 2.355 6.202 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.764 1.001 5.251 1.00 0.00 H new ATOM 0 HD2 PRO A 8 9.155 1.139 7.081 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.117 -0.229 6.730 1.00 0.00 H new ATOM 114 N MET A 10 12.898 4.726 1.843 1.00 0.00 N ATOM 115 CA MET A 10 12.775 6.146 1.543 1.00 0.00 C ATOM 116 C MET A 10 12.271 6.344 0.118 1.00 0.00 C ATOM 117 O MET A 10 11.150 6.807 -0.097 1.00 0.00 O ATOM 118 CB MET A 10 14.133 6.828 1.712 1.00 0.00 C ATOM 119 CG MET A 10 14.153 7.605 3.030 1.00 0.00 C ATOM 120 SD MET A 10 15.864 8.009 3.466 1.00 0.00 S ATOM 121 CE MET A 10 16.394 8.556 1.825 1.00 0.00 C ATOM 0 HA MET A 10 12.058 6.591 2.233 1.00 0.00 H new ATOM 0 HB2 MET A 10 14.929 6.084 1.704 1.00 0.00 H new ATOM 0 HB3 MET A 10 14.319 7.503 0.877 1.00 0.00 H new ATOM 0 HG2 MET A 10 13.565 8.518 2.935 1.00 0.00 H new ATOM 0 HG3 MET A 10 13.695 7.012 3.821 1.00 0.00 H new ATOM 0 HE1 MET A 10 17.307 9.145 1.915 1.00 0.00 H new ATOM 0 HE2 MET A 10 16.584 7.687 1.195 1.00 0.00 H new ATOM 0 HE3 MET A 10 15.611 9.166 1.375 1.00 0.00 H new ATOM 131 N PRO A 11 13.074 5.996 -0.854 1.00 0.00 N ATOM 132 CA PRO A 11 12.704 6.126 -2.294 1.00 0.00 C ATOM 133 C PRO A 11 11.630 5.115 -2.696 1.00 0.00 C ATOM 134 O PRO A 11 11.869 3.906 -2.710 1.00 0.00 O ATOM 135 CB PRO A 11 14.016 5.859 -3.029 1.00 0.00 C ATOM 136 CG PRO A 11 14.822 5.015 -2.095 1.00 0.00 C ATOM 137 CD PRO A 11 14.424 5.438 -0.684 1.00 0.00 C ATOM 0 HA PRO A 11 12.277 7.101 -2.527 1.00 0.00 H new ATOM 0 HB2 PRO A 11 13.841 5.344 -3.974 1.00 0.00 H new ATOM 0 HB3 PRO A 11 14.532 6.790 -3.264 1.00 0.00 H new ATOM 0 HG2 PRO A 11 14.620 3.956 -2.255 1.00 0.00 H new ATOM 0 HG3 PRO A 11 15.889 5.164 -2.259 1.00 0.00 H new ATOM 0 HD2 PRO A 11 14.424 4.591 0.003 1.00 0.00 H new ATOM 0 HD3 PRO A 11 15.114 6.177 -0.278 1.00 0.00 H new ATOM 145 N PRO A 12 10.455 5.590 -3.003 1.00 0.00 N ATOM 146 CA PRO A 12 9.305 4.722 -3.395 1.00 0.00 C ATOM 147 C PRO A 12 9.495 4.049 -4.753 1.00 0.00 C ATOM 148 O PRO A 12 9.079 4.581 -5.783 1.00 0.00 O ATOM 149 CB PRO A 12 8.115 5.686 -3.428 1.00 0.00 C ATOM 150 CG PRO A 12 8.704 7.041 -3.639 1.00 0.00 C ATOM 151 CD PRO A 12 10.096 7.015 -3.009 1.00 0.00 C ATOM 0 HA PRO A 12 9.178 3.894 -2.698 1.00 0.00 H new ATOM 0 HB2 PRO A 12 7.424 5.429 -4.231 1.00 0.00 H new ATOM 0 HB3 PRO A 12 7.550 5.644 -2.497 1.00 0.00 H new ATOM 0 HG2 PRO A 12 8.764 7.276 -4.702 1.00 0.00 H new ATOM 0 HG3 PRO A 12 8.084 7.809 -3.177 1.00 0.00 H new ATOM 0 HD2 PRO A 12 10.808 7.604 -3.588 1.00 0.00 H new ATOM 0 HD3 PRO A 12 10.086 7.429 -2.001 1.00 0.00 H new ATOM 168 N TYR A 14 12.663 2.419 -5.445 1.00 0.00 N ATOM 169 CA TYR A 14 14.089 2.452 -5.733 1.00 0.00 C ATOM 170 C TYR A 14 14.546 1.112 -6.287 1.00 0.00 C ATOM 171 O TYR A 14 15.235 1.046 -7.306 1.00 0.00 O ATOM 172 CB TYR A 14 14.858 2.751 -4.451 1.00 0.00 C ATOM 173 CG TYR A 14 16.330 2.840 -4.752 1.00 0.00 C ATOM 174 CD1 TYR A 14 16.908 4.082 -5.030 1.00 0.00 C ATOM 175 CD2 TYR A 14 17.116 1.683 -4.754 1.00 0.00 C ATOM 176 CE1 TYR A 14 18.274 4.171 -5.308 1.00 0.00 C ATOM 177 CE2 TYR A 14 18.484 1.769 -5.033 1.00 0.00 C ATOM 178 CZ TYR A 14 19.064 3.014 -5.311 1.00 0.00 C ATOM 179 OH TYR A 14 20.414 3.100 -5.586 1.00 0.00 O ATOM 0 HA TYR A 14 14.281 3.229 -6.473 1.00 0.00 H new ATOM 0 HB2 TYR A 14 14.509 3.687 -4.016 1.00 0.00 H new ATOM 0 HB3 TYR A 14 14.674 1.969 -3.714 1.00 0.00 H new ATOM 0 HD1 TYR A 14 16.298 4.973 -5.030 1.00 0.00 H new ATOM 0 HD2 TYR A 14 16.667 0.724 -4.540 1.00 0.00 H new ATOM 0 HE1 TYR A 14 18.721 5.131 -5.520 1.00 0.00 H new ATOM 0 HE2 TYR A 14 19.093 0.877 -5.034 1.00 0.00 H new ATOM 0 HH TYR A 14 20.814 2.206 -5.546 1.00 0.00 H new ATOM 189 N TRP A 15 14.151 0.046 -5.609 1.00 0.00 N ATOM 190 CA TRP A 15 14.511 -1.297 -6.032 1.00 0.00 C ATOM 191 C TRP A 15 13.831 -1.624 -7.356 1.00 0.00 C ATOM 192 O TRP A 15 14.371 -2.364 -8.178 1.00 0.00 O ATOM 193 CB TRP A 15 14.079 -2.309 -4.972 1.00 0.00 C ATOM 194 CG TRP A 15 14.167 -1.674 -3.622 1.00 0.00 C ATOM 195 CD1 TRP A 15 15.236 -1.735 -2.795 1.00 0.00 C ATOM 196 CD2 TRP A 15 13.163 -0.875 -2.934 1.00 0.00 C ATOM 197 NE1 TRP A 15 14.949 -1.024 -1.643 1.00 0.00 N ATOM 198 CE2 TRP A 15 13.682 -0.476 -1.683 1.00 0.00 C ATOM 199 CE3 TRP A 15 11.862 -0.462 -3.275 1.00 0.00 C ATOM 200 CZ2 TRP A 15 12.939 0.304 -0.798 1.00 0.00 C ATOM 201 CZ3 TRP A 15 11.111 0.323 -2.387 1.00 0.00 C ATOM 202 CH2 TRP A 15 11.648 0.707 -1.151 1.00 0.00 C ATOM 0 H TRP A 15 13.581 0.085 -4.764 1.00 0.00 H new ATOM 0 HA TRP A 15 15.592 -1.349 -6.160 1.00 0.00 H new ATOM 0 HB2 TRP A 15 13.059 -2.642 -5.165 1.00 0.00 H new ATOM 0 HB3 TRP A 15 14.716 -3.192 -5.014 1.00 0.00 H new ATOM 0 HD1 TRP A 15 16.161 -2.253 -3.000 1.00 0.00 H new ATOM 0 HE1 TRP A 15 15.594 -0.918 -0.860 1.00 0.00 H new ATOM 0 HE3 TRP A 15 11.439 -0.751 -4.226 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 13.358 0.595 0.154 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 10.113 0.633 -2.658 1.00 0.00 H new ATOM 0 HH2 TRP A 15 11.066 1.313 -0.473 1.00 0.00 H new ATOM 213 N GLU A 16 12.637 -1.070 -7.548 1.00 0.00 N ATOM 214 CA GLU A 16 11.873 -1.309 -8.766 1.00 0.00 C ATOM 215 C GLU A 16 11.087 -2.614 -8.642 1.00 0.00 C ATOM 216 O GLU A 16 10.434 -3.050 -9.591 1.00 0.00 O ATOM 217 CB GLU A 16 12.821 -1.362 -9.977 1.00 0.00 C ATOM 218 CG GLU A 16 13.029 -2.812 -10.433 1.00 0.00 C ATOM 219 CD GLU A 16 14.069 -2.865 -11.546 1.00 0.00 C ATOM 220 OE1 GLU A 16 14.462 -1.810 -12.014 1.00 0.00 O ATOM 221 OE2 GLU A 16 14.458 -3.961 -11.914 1.00 0.00 O1- ATOM 0 H GLU A 16 12.179 -0.454 -6.876 1.00 0.00 H new ATOM 0 HA GLU A 16 11.167 -0.492 -8.913 1.00 0.00 H new ATOM 0 HB2 GLU A 16 12.408 -0.773 -10.796 1.00 0.00 H new ATOM 0 HB3 GLU A 16 13.780 -0.916 -9.715 1.00 0.00 H new ATOM 0 HG2 GLU A 16 13.354 -3.423 -9.591 1.00 0.00 H new ATOM 0 HG3 GLU A 16 12.086 -3.230 -10.785 1.00 0.00 H new ATOM 228 N GLY A 17 11.158 -3.232 -7.466 1.00 0.00 N ATOM 229 CA GLY A 17 10.453 -4.486 -7.228 1.00 0.00 C ATOM 230 C GLY A 17 9.376 -4.321 -6.160 1.00 0.00 C ATOM 231 O GLY A 17 8.287 -4.884 -6.273 1.00 0.00 O ATOM 0 H GLY A 17 11.693 -2.887 -6.669 1.00 0.00 H new ATOM 0 HA2 GLY A 17 9.998 -4.832 -8.156 1.00 0.00 H new ATOM 0 HA3 GLY A 17 11.163 -5.252 -6.916 1.00 0.00 H new ATOM 235 N GLU A 18 9.685 -3.548 -5.123 1.00 0.00 N ATOM 236 CA GLU A 18 8.731 -3.322 -4.043 1.00 0.00 C ATOM 237 C GLU A 18 7.518 -2.552 -4.557 1.00 0.00 C ATOM 238 O GLU A 18 6.385 -2.823 -4.159 1.00 0.00 O ATOM 239 CB GLU A 18 9.395 -2.532 -2.913 1.00 0.00 C ATOM 240 CG GLU A 18 10.495 -3.380 -2.271 1.00 0.00 C ATOM 241 CD GLU A 18 9.887 -4.620 -1.622 1.00 0.00 C ATOM 242 OE1 GLU A 18 8.694 -4.606 -1.367 1.00 0.00 O ATOM 243 OE2 GLU A 18 10.625 -5.563 -1.388 1.00 0.00 O1- ATOM 0 H GLU A 18 10.580 -3.072 -5.008 1.00 0.00 H new ATOM 0 HA GLU A 18 8.403 -4.290 -3.664 1.00 0.00 H new ATOM 0 HB2 GLU A 18 9.817 -1.606 -3.303 1.00 0.00 H new ATOM 0 HB3 GLU A 18 8.653 -2.254 -2.165 1.00 0.00 H new ATOM 0 HG2 GLU A 18 11.225 -3.675 -3.025 1.00 0.00 H new ATOM 0 HG3 GLU A 18 11.029 -2.793 -1.524 1.00 0.00 H new ATOM 250 N CYS A 19 7.765 -1.593 -5.441 1.00 0.00 N ATOM 251 CA CYS A 19 6.686 -0.789 -6.002 1.00 0.00 C ATOM 252 C CYS A 19 5.950 -1.563 -7.091 1.00 0.00 C ATOM 253 O CYS A 19 4.909 -2.126 -6.790 1.00 0.00 O ATOM 254 CB CYS A 19 7.253 0.505 -6.589 1.00 0.00 C ATOM 255 SG CYS A 19 8.897 0.181 -7.270 1.00 0.00 S ATOM 256 OXT CYS A 19 6.437 -1.583 -8.209 1.00 0.00 O ATOM 0 H CYS A 19 8.696 -1.354 -5.783 1.00 0.00 H new ATOM 0 HA CYS A 19 5.983 -0.550 -5.204 1.00 0.00 H new ATOM 0 HB2 CYS A 19 6.592 0.885 -7.368 1.00 0.00 H new ATOM 0 HB3 CYS A 19 7.311 1.273 -5.818 1.00 0.00 H new ATOM 0 HG CYS A 19 8.831 -0.808 -8.112 1.00 0.00 H new