USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 234 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 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 MET CE :methyl -130:sc= 0 (180deg=-0.0105) USER MOD Single : A 13 ASN : amide:sc= -0.224 K(o=-0.22,f=-7.2!) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= 1.12 K(o=1.1,f=-7.5!) USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0.0951 X(o=0.095,f=0) USER MOD ----------------------------------------------------------------- ATOM 25 N LEU A 2 -8.950 -4.458 1.956 1.00 0.00 N ATOM 26 CA LEU A 2 -8.405 -4.029 0.655 1.00 0.00 C ATOM 27 C LEU A 2 -9.184 -4.660 -0.529 1.00 0.00 C ATOM 28 O LEU A 2 -9.910 -5.639 -0.316 1.00 0.00 O ATOM 29 CB LEU A 2 -6.907 -4.397 0.613 1.00 0.00 C ATOM 30 CG LEU A 2 -6.009 -3.527 1.510 1.00 0.00 C ATOM 31 CD1 LEU A 2 -4.636 -4.175 1.674 1.00 0.00 C ATOM 32 CD2 LEU A 2 -5.792 -2.139 0.910 1.00 0.00 C ATOM 0 HA LEU A 2 -8.519 -2.950 0.549 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -6.794 -5.440 0.910 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -6.556 -4.319 -0.416 1.00 0.00 H new ATOM 0 HG LEU A 2 -6.515 -3.437 2.471 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -4.012 -3.548 2.311 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -4.750 -5.158 2.131 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -4.165 -4.282 0.697 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -5.153 -1.553 1.571 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -5.315 -2.235 -0.065 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -6.753 -1.638 0.796 1.00 0.00 H new ATOM 44 N PRO A 3 -9.061 -4.131 -1.767 1.00 0.00 N ATOM 45 CA PRO A 3 -9.723 -4.689 -2.955 1.00 0.00 C ATOM 46 C PRO A 3 -9.154 -6.068 -3.372 1.00 0.00 C ATOM 47 O PRO A 3 -8.134 -6.502 -2.824 1.00 0.00 O ATOM 48 CB PRO A 3 -9.562 -3.640 -4.068 1.00 0.00 C ATOM 49 CG PRO A 3 -9.043 -2.388 -3.367 1.00 0.00 C ATOM 50 CD PRO A 3 -8.324 -2.933 -2.143 1.00 0.00 C ATOM 0 HA PRO A 3 -10.774 -4.884 -2.744 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -8.864 -3.981 -4.832 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.512 -3.447 -4.567 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -8.368 -1.820 -4.008 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -9.857 -1.718 -3.088 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.283 -3.166 -2.369 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.319 -2.204 -1.333 1.00 0.00 H new ATOM 58 N PRO A 4 -9.763 -6.767 -4.353 1.00 0.00 N ATOM 59 CA PRO A 4 -9.379 -8.127 -4.744 1.00 0.00 C ATOM 60 C PRO A 4 -7.881 -8.309 -5.046 1.00 0.00 C ATOM 61 O PRO A 4 -7.310 -7.654 -5.923 1.00 0.00 O ATOM 62 CB PRO A 4 -10.261 -8.474 -5.950 1.00 0.00 C ATOM 63 CG PRO A 4 -11.527 -7.665 -5.680 1.00 0.00 C ATOM 64 CD PRO A 4 -10.976 -6.380 -5.065 1.00 0.00 C ATOM 0 HA PRO A 4 -9.538 -8.808 -3.908 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -9.791 -8.189 -6.891 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -10.467 -9.543 -6.007 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -12.086 -7.469 -6.595 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -12.202 -8.183 -4.999 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -10.758 -5.640 -5.835 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -11.700 -5.929 -4.387 1.00 0.00 H new ATOM 72 N GLY A 5 -7.244 -9.217 -4.300 1.00 0.00 N ATOM 73 CA GLY A 5 -5.826 -9.576 -4.410 1.00 0.00 C ATOM 74 C GLY A 5 -4.823 -8.605 -3.766 1.00 0.00 C ATOM 75 O GLY A 5 -3.652 -8.965 -3.643 1.00 0.00 O ATOM 0 H GLY A 5 -7.723 -9.745 -3.571 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.687 -10.559 -3.960 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.579 -9.671 -5.467 1.00 0.00 H new ATOM 79 N TRP A 6 -5.236 -7.411 -3.329 1.00 0.00 N ATOM 80 CA TRP A 6 -4.361 -6.445 -2.645 1.00 0.00 C ATOM 81 C TRP A 6 -4.039 -6.814 -1.187 1.00 0.00 C ATOM 82 O TRP A 6 -4.917 -7.240 -0.432 1.00 0.00 O ATOM 83 CB TRP A 6 -4.948 -5.032 -2.717 1.00 0.00 C ATOM 84 CG TRP A 6 -4.941 -4.368 -4.059 1.00 0.00 C ATOM 85 CD1 TRP A 6 -5.938 -4.445 -4.969 1.00 0.00 C ATOM 86 CD2 TRP A 6 -3.825 -3.736 -4.759 1.00 0.00 C ATOM 87 NE1 TRP A 6 -5.567 -3.798 -6.130 1.00 0.00 N ATOM 88 CE2 TRP A 6 -4.257 -3.377 -6.070 1.00 0.00 C ATOM 89 CE3 TRP A 6 -2.491 -3.423 -4.416 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -3.409 -2.767 -7.003 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -1.636 -2.786 -5.337 1.00 0.00 C ATOM 92 CH2 TRP A 6 -2.089 -2.461 -6.628 1.00 0.00 C ATOM 0 H TRP A 6 -6.195 -7.082 -3.440 1.00 0.00 H new ATOM 0 HA TRP A 6 -3.414 -6.477 -3.183 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.978 -5.073 -2.363 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.397 -4.399 -2.021 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -6.885 -4.940 -4.811 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -6.183 -3.651 -6.929 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -2.121 -3.676 -3.433 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -3.764 -2.535 -7.996 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.623 -2.545 -5.049 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -1.425 -1.978 -7.329 1.00 0.00 H new ATOM 103 N GLU A 7 -2.790 -6.592 -0.771 1.00 0.00 N ATOM 104 CA GLU A 7 -2.298 -6.762 0.603 1.00 0.00 C ATOM 105 C GLU A 7 -1.103 -5.826 0.895 1.00 0.00 C ATOM 106 O GLU A 7 -0.367 -5.438 -0.019 1.00 0.00 O ATOM 107 CB GLU A 7 -1.969 -8.253 0.838 1.00 0.00 C ATOM 108 CG GLU A 7 -1.297 -8.677 2.159 1.00 0.00 C ATOM 109 CD GLU A 7 -2.005 -8.263 3.469 1.00 0.00 C ATOM 110 OE1 GLU A 7 -1.790 -8.939 4.504 1.00 0.00 O ATOM 111 OE2 GLU A 7 -2.754 -7.257 3.508 1.00 0.00 O ATOM 0 H GLU A 7 -2.060 -6.275 -1.409 1.00 0.00 H new ATOM 0 HA GLU A 7 -3.074 -6.471 1.311 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.901 -8.812 0.750 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.323 -8.579 0.022 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.198 -9.762 2.156 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.288 -8.265 2.174 1.00 0.00 H new ATOM 118 N LYS A 8 -0.896 -5.444 2.162 1.00 0.00 N ATOM 119 CA LYS A 8 0.268 -4.645 2.594 1.00 0.00 C ATOM 120 C LYS A 8 1.599 -5.396 2.496 1.00 0.00 C ATOM 121 O LYS A 8 1.678 -6.600 2.758 1.00 0.00 O ATOM 122 CB LYS A 8 0.070 -4.063 4.004 1.00 0.00 C ATOM 123 CG LYS A 8 -0.836 -2.828 3.951 1.00 0.00 C ATOM 124 CD LYS A 8 -1.121 -2.228 5.334 1.00 0.00 C ATOM 125 CE LYS A 8 0.125 -1.570 5.945 1.00 0.00 C ATOM 126 NZ LYS A 8 -0.171 -0.979 7.275 1.00 0.00 N ATOM 0 H LYS A 8 -1.532 -5.680 2.923 1.00 0.00 H new ATOM 0 HA LYS A 8 0.329 -3.819 1.886 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.370 -4.817 4.657 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.036 -3.795 4.432 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.369 -2.070 3.322 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.780 -3.098 3.478 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.917 -1.488 5.251 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.481 -3.011 6.001 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.918 -2.311 6.043 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.494 -0.794 5.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.691 -0.543 7.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.911 -0.255 7.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.500 -1.725 7.921 1.00 0.00 H new ATOM 140 N ARG A 9 2.653 -4.654 2.158 1.00 0.00 N ATOM 141 CA ARG A 9 4.044 -5.118 1.994 1.00 0.00 C ATOM 142 C ARG A 9 5.027 -4.021 2.443 1.00 0.00 C ATOM 143 O ARG A 9 4.616 -2.887 2.694 1.00 0.00 O ATOM 144 CB ARG A 9 4.215 -5.567 0.526 1.00 0.00 C ATOM 145 CG ARG A 9 5.506 -6.357 0.257 1.00 0.00 C ATOM 146 CD ARG A 9 5.466 -7.086 -1.092 1.00 0.00 C ATOM 147 NE ARG A 9 4.612 -8.292 -1.043 1.00 0.00 N ATOM 148 CZ ARG A 9 4.708 -9.357 -1.819 1.00 0.00 C ATOM 149 NH1 ARG A 9 3.946 -10.392 -1.610 1.00 0.00 N ATOM 150 NH2 ARG A 9 5.551 -9.423 -2.811 1.00 0.00 N ATOM 0 H ARG A 9 2.561 -3.654 1.979 1.00 0.00 H new ATOM 0 HA ARG A 9 4.269 -5.974 2.631 1.00 0.00 H new ATOM 0 HB2 ARG A 9 3.360 -6.182 0.244 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.200 -4.686 -0.116 1.00 0.00 H new ATOM 0 HG2 ARG A 9 6.357 -5.677 0.276 1.00 0.00 H new ATOM 0 HG3 ARG A 9 5.660 -7.082 1.056 1.00 0.00 H new ATOM 0 HD2 ARG A 9 5.093 -6.408 -1.860 1.00 0.00 H new ATOM 0 HD3 ARG A 9 6.478 -7.369 -1.381 1.00 0.00 H new ATOM 0 HE ARG A 9 3.874 -8.303 -0.339 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.272 -10.383 -0.845 1.00 0.00 H new ATOM 0 HH12 ARG A 9 4.023 -11.212 -2.212 1.00 0.00 H new ATOM 0 HH21 ARG A 9 6.166 -8.634 -3.011 1.00 0.00 H new ATOM 0 HH22 ARG A 9 5.595 -10.263 -3.388 1.00 0.00 H new ATOM 164 N MET A 10 6.317 -4.335 2.570 1.00 0.00 N ATOM 165 CA MET A 10 7.319 -3.410 3.117 1.00 0.00 C ATOM 166 C MET A 10 8.731 -3.723 2.603 1.00 0.00 C ATOM 167 O MET A 10 9.152 -4.881 2.541 1.00 0.00 O ATOM 168 CB MET A 10 7.277 -3.463 4.657 1.00 0.00 C ATOM 169 CG MET A 10 8.121 -2.363 5.317 1.00 0.00 C ATOM 170 SD MET A 10 8.214 -2.444 7.127 1.00 0.00 S ATOM 171 CE MET A 10 9.373 -3.827 7.323 1.00 0.00 C ATOM 0 H MET A 10 6.701 -5.240 2.297 1.00 0.00 H new ATOM 0 HA MET A 10 7.075 -2.403 2.778 1.00 0.00 H new ATOM 0 HB2 MET A 10 6.243 -3.370 4.990 1.00 0.00 H new ATOM 0 HB3 MET A 10 7.633 -4.437 4.992 1.00 0.00 H new ATOM 0 HG2 MET A 10 9.133 -2.412 4.914 1.00 0.00 H new ATOM 0 HG3 MET A 10 7.712 -1.393 5.033 1.00 0.00 H new ATOM 0 HE1 MET A 10 8.961 -4.550 8.027 1.00 0.00 H new ATOM 0 HE2 MET A 10 9.530 -4.309 6.358 1.00 0.00 H new ATOM 0 HE3 MET A 10 10.325 -3.453 7.701 1.00 0.00 H new ATOM 181 N PHE A 11 9.455 -2.667 2.232 1.00 0.00 N ATOM 182 CA PHE A 11 10.853 -2.688 1.803 1.00 0.00 C ATOM 183 C PHE A 11 11.882 -2.937 2.922 1.00 0.00 C ATOM 184 O PHE A 11 11.602 -2.693 4.098 1.00 0.00 O ATOM 185 CB PHE A 11 11.154 -1.398 1.026 1.00 0.00 C ATOM 186 CG PHE A 11 10.475 -1.282 -0.325 1.00 0.00 C ATOM 187 CD1 PHE A 11 9.438 -0.347 -0.510 1.00 0.00 C ATOM 188 CD2 PHE A 11 10.895 -2.078 -1.408 1.00 0.00 C ATOM 189 CE1 PHE A 11 8.830 -0.204 -1.767 1.00 0.00 C ATOM 190 CE2 PHE A 11 10.282 -1.938 -2.667 1.00 0.00 C ATOM 191 CZ PHE A 11 9.250 -1.000 -2.847 1.00 0.00 C ATOM 0 H PHE A 11 9.062 -1.726 2.222 1.00 0.00 H new ATOM 0 HA PHE A 11 10.969 -3.559 1.157 1.00 0.00 H new ATOM 0 HB2 PHE A 11 10.856 -0.547 1.638 1.00 0.00 H new ATOM 0 HB3 PHE A 11 12.232 -1.324 0.880 1.00 0.00 H new ATOM 0 HD1 PHE A 11 9.109 0.262 0.319 1.00 0.00 H new ATOM 0 HD2 PHE A 11 11.689 -2.797 -1.272 1.00 0.00 H new ATOM 0 HE1 PHE A 11 8.039 0.518 -1.905 1.00 0.00 H new ATOM 0 HE2 PHE A 11 10.604 -2.551 -3.495 1.00 0.00 H new ATOM 0 HZ PHE A 11 8.781 -0.891 -3.814 1.00 0.00 H new ATOM 201 N ALA A 12 13.102 -3.356 2.567 1.00 0.00 N ATOM 202 CA ALA A 12 14.194 -3.599 3.523 1.00 0.00 C ATOM 203 C ALA A 12 14.648 -2.336 4.297 1.00 0.00 C ATOM 204 O ALA A 12 15.196 -2.444 5.397 1.00 0.00 O ATOM 205 CB ALA A 12 15.363 -4.222 2.748 1.00 0.00 C ATOM 0 H ALA A 12 13.364 -3.538 1.598 1.00 0.00 H new ATOM 0 HA ALA A 12 13.826 -4.275 4.294 1.00 0.00 H new ATOM 0 HB1 ALA A 12 16.191 -4.415 3.431 1.00 0.00 H new ATOM 0 HB2 ALA A 12 15.041 -5.160 2.295 1.00 0.00 H new ATOM 0 HB3 ALA A 12 15.689 -3.535 1.967 1.00 0.00 H new ATOM 211 N ASN A 13 14.393 -1.142 3.748 1.00 0.00 N ATOM 212 CA ASN A 13 14.618 0.161 4.396 1.00 0.00 C ATOM 213 C ASN A 13 13.516 0.572 5.408 1.00 0.00 C ATOM 214 O ASN A 13 13.647 1.608 6.066 1.00 0.00 O ATOM 215 CB ASN A 13 14.822 1.233 3.302 1.00 0.00 C ATOM 216 CG ASN A 13 13.640 1.392 2.353 1.00 0.00 C ATOM 217 OD1 ASN A 13 12.527 0.987 2.667 1.00 0.00 O ATOM 218 ND2 ASN A 13 13.873 1.990 1.193 1.00 0.00 N ATOM 0 H ASN A 13 14.011 -1.051 2.807 1.00 0.00 H new ATOM 0 HA ASN A 13 15.517 0.070 5.006 1.00 0.00 H new ATOM 0 HB2 ASN A 13 15.020 2.192 3.781 1.00 0.00 H new ATOM 0 HB3 ASN A 13 15.708 0.978 2.721 1.00 0.00 H new ATOM 0 HD21 ASN A 13 13.112 2.126 0.527 1.00 0.00 H new ATOM 0 HD22 ASN A 13 14.813 2.314 0.966 1.00 0.00 H new ATOM 224 N GLY A 14 12.436 -0.212 5.542 1.00 0.00 N ATOM 225 CA GLY A 14 11.311 0.055 6.448 1.00 0.00 C ATOM 226 C GLY A 14 10.159 0.885 5.856 1.00 0.00 C ATOM 227 O GLY A 14 9.323 1.380 6.616 1.00 0.00 O ATOM 0 H GLY A 14 12.319 -1.073 5.008 1.00 0.00 H new ATOM 0 HA2 GLY A 14 10.909 -0.899 6.789 1.00 0.00 H new ATOM 0 HA3 GLY A 14 11.692 0.573 7.328 1.00 0.00 H new ATOM 231 N THR A 15 10.074 1.035 4.528 1.00 0.00 N ATOM 232 CA THR A 15 9.010 1.809 3.851 1.00 0.00 C ATOM 233 C THR A 15 7.895 0.842 3.443 1.00 0.00 C ATOM 234 O THR A 15 8.146 -0.175 2.796 1.00 0.00 O ATOM 235 CB THR A 15 9.576 2.494 2.594 1.00 0.00 C ATOM 236 OG1 THR A 15 10.407 3.563 2.987 1.00 0.00 O ATOM 237 CG2 THR A 15 8.521 3.088 1.659 1.00 0.00 C ATOM 0 H THR A 15 10.746 0.621 3.882 1.00 0.00 H new ATOM 0 HA THR A 15 8.624 2.574 4.525 1.00 0.00 H new ATOM 0 HB THR A 15 10.101 1.708 2.051 1.00 0.00 H new ATOM 0 HG1 THR A 15 10.772 4.003 2.191 1.00 0.00 H new ATOM 0 HG21 THR A 15 9.012 3.549 0.802 1.00 0.00 H new ATOM 0 HG22 THR A 15 7.855 2.298 1.313 1.00 0.00 H new ATOM 0 HG23 THR A 15 7.943 3.841 2.194 1.00 0.00 H new ATOM 245 N VAL A 16 6.649 1.175 3.795 1.00 0.00 N ATOM 246 CA VAL A 16 5.454 0.338 3.571 1.00 0.00 C ATOM 247 C VAL A 16 4.781 0.757 2.260 1.00 0.00 C ATOM 248 O VAL A 16 4.749 1.938 1.904 1.00 0.00 O ATOM 249 CB VAL A 16 4.469 0.498 4.754 1.00 0.00 C ATOM 250 CG1 VAL A 16 3.064 -0.068 4.503 1.00 0.00 C ATOM 251 CG2 VAL A 16 5.009 -0.208 6.003 1.00 0.00 C ATOM 0 H VAL A 16 6.432 2.058 4.257 1.00 0.00 H new ATOM 0 HA VAL A 16 5.749 -0.709 3.504 1.00 0.00 H new ATOM 0 HB VAL A 16 4.384 1.577 4.885 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.445 0.090 5.386 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.614 0.439 3.649 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.134 -1.136 4.295 1.00 0.00 H new ATOM 0 HG21 VAL A 16 4.303 -0.085 6.824 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.140 -1.270 5.793 1.00 0.00 H new ATOM 0 HG23 VAL A 16 5.969 0.228 6.281 1.00 0.00 H new ATOM 261 N TYR A 17 4.219 -0.224 1.551 1.00 0.00 N ATOM 262 CA TYR A 17 3.468 -0.047 0.306 1.00 0.00 C ATOM 263 C TYR A 17 2.386 -1.141 0.184 1.00 0.00 C ATOM 264 O TYR A 17 2.233 -2.003 1.054 1.00 0.00 O ATOM 265 CB TYR A 17 4.457 -0.072 -0.878 1.00 0.00 C ATOM 266 CG TYR A 17 5.170 -1.388 -1.158 1.00 0.00 C ATOM 267 CD1 TYR A 17 6.293 -1.763 -0.393 1.00 0.00 C ATOM 268 CD2 TYR A 17 4.768 -2.190 -2.247 1.00 0.00 C ATOM 269 CE1 TYR A 17 7.037 -2.907 -0.739 1.00 0.00 C ATOM 270 CE2 TYR A 17 5.500 -3.343 -2.587 1.00 0.00 C ATOM 271 CZ TYR A 17 6.654 -3.687 -1.851 1.00 0.00 C ATOM 272 OH TYR A 17 7.401 -4.761 -2.224 1.00 0.00 O ATOM 0 H TYR A 17 4.277 -1.201 1.839 1.00 0.00 H new ATOM 0 HA TYR A 17 2.954 0.914 0.302 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.915 0.217 -1.778 1.00 0.00 H new ATOM 0 HB3 TYR A 17 5.214 0.692 -0.703 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.584 -1.170 0.462 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.895 -1.918 -2.822 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.900 -3.188 -0.154 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.179 -3.964 -3.410 1.00 0.00 H new ATOM 0 HH TYR A 17 6.994 -5.186 -3.008 1.00 0.00 H new ATOM 282 N TYR A 18 1.622 -1.102 -0.905 1.00 0.00 N ATOM 283 CA TYR A 18 0.551 -2.042 -1.235 1.00 0.00 C ATOM 284 C TYR A 18 0.904 -2.880 -2.467 1.00 0.00 C ATOM 285 O TYR A 18 1.443 -2.353 -3.444 1.00 0.00 O ATOM 286 CB TYR A 18 -0.777 -1.287 -1.399 1.00 0.00 C ATOM 287 CG TYR A 18 -1.237 -0.596 -0.125 1.00 0.00 C ATOM 288 CD1 TYR A 18 -0.776 0.702 0.173 1.00 0.00 C ATOM 289 CD2 TYR A 18 -2.087 -1.263 0.778 1.00 0.00 C ATOM 290 CE1 TYR A 18 -1.135 1.323 1.385 1.00 0.00 C ATOM 291 CE2 TYR A 18 -2.465 -0.636 1.981 1.00 0.00 C ATOM 292 CZ TYR A 18 -1.978 0.650 2.295 1.00 0.00 C ATOM 293 OH TYR A 18 -2.322 1.230 3.476 1.00 0.00 O ATOM 0 H TYR A 18 1.738 -0.380 -1.616 1.00 0.00 H new ATOM 0 HA TYR A 18 0.433 -2.747 -0.412 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -0.669 -0.544 -2.189 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.547 -1.987 -1.723 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -0.144 1.223 -0.531 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -2.449 -2.254 0.548 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -0.766 2.311 1.617 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.130 -1.142 2.665 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.908 0.626 3.978 1.00 0.00 H new ATOM 303 N PHE A 19 0.601 -4.177 -2.437 1.00 0.00 N ATOM 304 CA PHE A 19 0.942 -5.128 -3.494 1.00 0.00 C ATOM 305 C PHE A 19 -0.193 -6.107 -3.814 1.00 0.00 C ATOM 306 O PHE A 19 -0.841 -6.623 -2.902 1.00 0.00 O ATOM 307 CB PHE A 19 2.257 -5.838 -3.150 1.00 0.00 C ATOM 308 CG PHE A 19 2.629 -6.890 -4.170 1.00 0.00 C ATOM 309 CD1 PHE A 19 3.177 -6.463 -5.389 1.00 0.00 C ATOM 310 CD2 PHE A 19 2.363 -8.257 -3.959 1.00 0.00 C ATOM 311 CE1 PHE A 19 3.455 -7.387 -6.403 1.00 0.00 C ATOM 312 CE2 PHE A 19 2.675 -9.191 -4.966 1.00 0.00 C ATOM 313 CZ PHE A 19 3.219 -8.757 -6.190 1.00 0.00 C ATOM 0 H PHE A 19 0.100 -4.606 -1.659 1.00 0.00 H new ATOM 0 HA PHE A 19 1.087 -4.565 -4.416 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.058 -5.101 -3.084 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.169 -6.303 -2.168 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.386 -5.415 -5.546 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.922 -8.587 -3.030 1.00 0.00 H new ATOM 0 HE1 PHE A 19 3.851 -7.048 -7.349 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.496 -10.243 -4.799 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.454 -9.474 -6.963 1.00 0.00 H new ATOM 323 N ASN A 20 -0.447 -6.369 -5.097 1.00 0.00 N ATOM 324 CA ASN A 20 -1.493 -7.283 -5.542 1.00 0.00 C ATOM 325 C ASN A 20 -0.904 -8.653 -5.922 1.00 0.00 C ATOM 326 O ASN A 20 -0.174 -8.773 -6.905 1.00 0.00 O ATOM 327 CB ASN A 20 -2.263 -6.630 -6.696 1.00 0.00 C ATOM 328 CG ASN A 20 -3.569 -7.360 -6.937 1.00 0.00 C ATOM 329 OD1 ASN A 20 -3.604 -8.567 -7.114 1.00 0.00 O ATOM 330 ND2 ASN A 20 -4.677 -6.660 -6.949 1.00 0.00 N ATOM 0 H ASN A 20 0.076 -5.946 -5.864 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.193 -7.473 -4.728 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.461 -5.584 -6.464 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.657 -6.646 -7.602 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -5.572 -7.124 -7.107 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.645 -5.651 -6.801 1.00 0.00 H new ATOM 337 N HIS A 21 -1.247 -9.705 -5.170 1.00 0.00 N ATOM 338 CA HIS A 21 -0.710 -11.058 -5.392 1.00 0.00 C ATOM 339 C HIS A 21 -1.340 -11.785 -6.599 1.00 0.00 C ATOM 340 O HIS A 21 -0.745 -12.725 -7.132 1.00 0.00 O ATOM 341 CB HIS A 21 -0.810 -11.867 -4.085 1.00 0.00 C ATOM 342 CG HIS A 21 -2.057 -12.709 -3.917 1.00 0.00 C ATOM 343 ND1 HIS A 21 -2.165 -14.061 -4.258 1.00 0.00 N ATOM 344 CD2 HIS A 21 -3.236 -12.305 -3.359 1.00 0.00 C ATOM 345 CE1 HIS A 21 -3.403 -14.439 -3.895 1.00 0.00 C ATOM 346 NE2 HIS A 21 -4.067 -13.404 -3.352 1.00 0.00 N ATOM 0 H HIS A 21 -1.903 -9.646 -4.391 1.00 0.00 H new ATOM 0 HA HIS A 21 0.341 -10.961 -5.665 1.00 0.00 H new ATOM 0 HB2 HIS A 21 0.058 -12.523 -4.020 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -0.749 -11.173 -3.246 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -3.471 -11.316 -2.994 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -3.807 -15.433 -4.022 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -5.022 -13.428 -2.996 1.00 0.00 H new ATOM 354 N ILE A 22 -2.515 -11.336 -7.057 1.00 0.00 N ATOM 355 CA ILE A 22 -3.256 -11.890 -8.202 1.00 0.00 C ATOM 356 C ILE A 22 -2.746 -11.300 -9.528 1.00 0.00 C ATOM 357 O ILE A 22 -2.611 -12.019 -10.522 1.00 0.00 O ATOM 358 CB ILE A 22 -4.766 -11.590 -8.016 1.00 0.00 C ATOM 359 CG1 ILE A 22 -5.329 -12.132 -6.678 1.00 0.00 C ATOM 360 CG2 ILE A 22 -5.605 -12.094 -9.203 1.00 0.00 C ATOM 361 CD1 ILE A 22 -5.449 -13.655 -6.578 1.00 0.00 C ATOM 0 H ILE A 22 -2.996 -10.547 -6.625 1.00 0.00 H new ATOM 0 HA ILE A 22 -3.099 -12.968 -8.242 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.847 -10.504 -7.981 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.690 -11.782 -5.867 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -6.315 -11.697 -6.517 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.656 -11.863 -9.030 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.272 -11.605 -10.118 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -5.483 -13.172 -9.303 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -5.853 -13.925 -5.602 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.115 -14.020 -7.360 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -4.464 -14.106 -6.701 1.00 0.00 H new ATOM 373 N THR A 23 -2.447 -9.997 -9.540 1.00 0.00 N ATOM 374 CA THR A 23 -2.120 -9.197 -10.740 1.00 0.00 C ATOM 375 C THR A 23 -0.673 -8.707 -10.859 1.00 0.00 C ATOM 376 O THR A 23 -0.281 -8.190 -11.907 1.00 0.00 O ATOM 377 CB THR A 23 -3.106 -8.029 -10.916 1.00 0.00 C ATOM 378 OG1 THR A 23 -2.752 -6.981 -10.046 1.00 0.00 O ATOM 379 CG2 THR A 23 -4.568 -8.361 -10.620 1.00 0.00 C ATOM 0 H THR A 23 -2.423 -9.443 -8.684 1.00 0.00 H new ATOM 0 HA THR A 23 -2.229 -9.908 -11.559 1.00 0.00 H new ATOM 0 HB THR A 23 -3.033 -7.765 -11.971 1.00 0.00 H new ATOM 0 HG1 THR A 23 -3.379 -6.236 -10.159 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.181 -7.473 -10.773 1.00 0.00 H new ATOM 0 HG22 THR A 23 -4.904 -9.153 -11.289 1.00 0.00 H new ATOM 0 HG23 THR A 23 -4.663 -8.694 -9.586 1.00 0.00 H new ATOM 387 N ASN A 24 0.126 -8.867 -9.799 1.00 0.00 N ATOM 388 CA ASN A 24 1.487 -8.332 -9.635 1.00 0.00 C ATOM 389 C ASN A 24 1.597 -6.788 -9.677 1.00 0.00 C ATOM 390 O ASN A 24 2.705 -6.251 -9.769 1.00 0.00 O ATOM 391 CB ASN A 24 2.481 -9.067 -10.558 1.00 0.00 C ATOM 392 CG ASN A 24 2.502 -10.568 -10.320 1.00 0.00 C ATOM 393 OD1 ASN A 24 2.839 -11.049 -9.246 1.00 0.00 O ATOM 394 ND2 ASN A 24 2.189 -11.362 -11.320 1.00 0.00 N ATOM 0 H ASN A 24 -0.174 -9.403 -8.985 1.00 0.00 H new ATOM 0 HA ASN A 24 1.779 -8.551 -8.608 1.00 0.00 H new ATOM 0 HB2 ASN A 24 2.218 -8.872 -11.598 1.00 0.00 H new ATOM 0 HB3 ASN A 24 3.482 -8.664 -10.402 1.00 0.00 H new ATOM 0 HD21 ASN A 24 2.228 -12.374 -11.199 1.00 0.00 H new ATOM 0 HD22 ASN A 24 1.908 -10.966 -12.217 1.00 0.00 H new ATOM 401 N ALA A 25 0.476 -6.059 -9.594 1.00 0.00 N ATOM 402 CA ALA A 25 0.467 -4.599 -9.456 1.00 0.00 C ATOM 403 C ALA A 25 1.004 -4.132 -8.083 1.00 0.00 C ATOM 404 O ALA A 25 0.951 -4.870 -7.095 1.00 0.00 O ATOM 405 CB ALA A 25 -0.960 -4.094 -9.705 1.00 0.00 C ATOM 0 H ALA A 25 -0.457 -6.471 -9.621 1.00 0.00 H new ATOM 0 HA ALA A 25 1.143 -4.172 -10.196 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -0.984 -3.009 -9.606 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -1.275 -4.374 -10.710 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.636 -4.540 -8.976 1.00 0.00 H new ATOM 411 N SER A 26 1.487 -2.889 -8.004 1.00 0.00 N ATOM 412 CA SER A 26 1.978 -2.253 -6.768 1.00 0.00 C ATOM 413 C SER A 26 1.599 -0.765 -6.688 1.00 0.00 C ATOM 414 O SER A 26 1.481 -0.087 -7.715 1.00 0.00 O ATOM 415 CB SER A 26 3.495 -2.431 -6.608 1.00 0.00 C ATOM 416 OG SER A 26 4.213 -1.849 -7.685 1.00 0.00 O ATOM 0 H SER A 26 1.551 -2.277 -8.817 1.00 0.00 H new ATOM 0 HA SER A 26 1.483 -2.763 -5.941 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.817 -1.978 -5.670 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.731 -3.493 -6.546 1.00 0.00 H new ATOM 0 HG SER A 26 5.174 -1.981 -7.547 1.00 0.00 H new ATOM 422 N GLN A 27 1.415 -0.246 -5.468 1.00 0.00 N ATOM 423 CA GLN A 27 1.115 1.167 -5.184 1.00 0.00 C ATOM 424 C GLN A 27 1.712 1.659 -3.860 1.00 0.00 C ATOM 425 O GLN A 27 1.663 0.961 -2.848 1.00 0.00 O ATOM 426 CB GLN A 27 -0.405 1.416 -5.116 1.00 0.00 C ATOM 427 CG GLN A 27 -1.102 1.472 -6.480 1.00 0.00 C ATOM 428 CD GLN A 27 -2.584 1.862 -6.428 1.00 0.00 C ATOM 429 OE1 GLN A 27 -3.304 1.743 -7.413 1.00 0.00 O ATOM 430 NE2 GLN A 27 -3.101 2.422 -5.351 1.00 0.00 N ATOM 0 H GLN A 27 1.472 -0.814 -4.623 1.00 0.00 H new ATOM 0 HA GLN A 27 1.568 1.718 -6.008 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.863 0.627 -4.520 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.583 2.355 -4.592 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.575 2.186 -7.113 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -1.014 0.496 -6.958 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -2.531 2.537 -4.513 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -4.070 2.739 -5.357 1.00 0.00 H new ATOM 439 N PHE A 28 2.210 2.898 -3.844 1.00 0.00 N ATOM 440 CA PHE A 28 2.606 3.591 -2.610 1.00 0.00 C ATOM 441 C PHE A 28 1.443 4.158 -1.774 1.00 0.00 C ATOM 442 O PHE A 28 1.587 4.424 -0.580 1.00 0.00 O ATOM 443 CB PHE A 28 3.715 4.617 -2.882 1.00 0.00 C ATOM 444 CG PHE A 28 5.091 4.008 -3.082 1.00 0.00 C ATOM 445 CD1 PHE A 28 5.907 3.725 -1.968 1.00 0.00 C ATOM 446 CD2 PHE A 28 5.565 3.734 -4.380 1.00 0.00 C ATOM 447 CE1 PHE A 28 7.193 3.186 -2.154 1.00 0.00 C ATOM 448 CE2 PHE A 28 6.848 3.187 -4.564 1.00 0.00 C ATOM 449 CZ PHE A 28 7.664 2.917 -3.451 1.00 0.00 C ATOM 0 H PHE A 28 2.351 3.453 -4.688 1.00 0.00 H new ATOM 0 HA PHE A 28 3.019 2.818 -1.961 1.00 0.00 H new ATOM 0 HB2 PHE A 28 3.452 5.192 -3.770 1.00 0.00 H new ATOM 0 HB3 PHE A 28 3.758 5.318 -2.049 1.00 0.00 H new ATOM 0 HD1 PHE A 28 5.544 3.922 -0.970 1.00 0.00 H new ATOM 0 HD2 PHE A 28 4.942 3.944 -5.236 1.00 0.00 H new ATOM 0 HE1 PHE A 28 7.819 2.979 -1.299 1.00 0.00 H new ATOM 0 HE2 PHE A 28 7.206 2.974 -5.560 1.00 0.00 H new ATOM 0 HZ PHE A 28 8.652 2.503 -3.592 1.00 0.00 H new ATOM 459 N GLU A 29 0.278 4.330 -2.411 1.00 0.00 N ATOM 460 CA GLU A 29 -0.977 4.814 -1.817 1.00 0.00 C ATOM 461 C GLU A 29 -2.032 3.694 -1.728 1.00 0.00 C ATOM 462 O GLU A 29 -2.113 2.836 -2.616 1.00 0.00 O ATOM 463 CB GLU A 29 -1.467 6.026 -2.631 1.00 0.00 C ATOM 464 CG GLU A 29 -2.743 6.674 -2.067 1.00 0.00 C ATOM 465 CD GLU A 29 -3.130 8.000 -2.760 1.00 0.00 C ATOM 466 OE1 GLU A 29 -4.155 8.603 -2.357 1.00 0.00 O ATOM 467 OE2 GLU A 29 -2.435 8.465 -3.698 1.00 0.00 O ATOM 0 H GLU A 29 0.179 4.125 -3.405 1.00 0.00 H new ATOM 0 HA GLU A 29 -0.802 5.130 -0.789 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -0.675 6.774 -2.665 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -1.653 5.712 -3.658 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -3.570 5.970 -2.164 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -2.605 6.859 -1.002 1.00 0.00 H new ATOM 474 N ARG A 30 -2.859 3.710 -0.672 1.00 0.00 N ATOM 475 CA ARG A 30 -3.878 2.684 -0.387 1.00 0.00 C ATOM 476 C ARG A 30 -4.898 2.540 -1.543 1.00 0.00 C ATOM 477 O ARG A 30 -5.530 3.535 -1.910 1.00 0.00 O ATOM 478 CB ARG A 30 -4.517 3.001 0.982 1.00 0.00 C ATOM 479 CG ARG A 30 -5.597 1.999 1.422 1.00 0.00 C ATOM 480 CD ARG A 30 -7.013 2.478 1.063 1.00 0.00 C ATOM 481 NE ARG A 30 -7.872 1.373 0.613 1.00 0.00 N ATOM 482 CZ ARG A 30 -8.524 0.488 1.339 1.00 0.00 C ATOM 483 NH1 ARG A 30 -8.436 0.423 2.636 1.00 0.00 N ATOM 484 NH2 ARG A 30 -9.286 -0.385 0.755 1.00 0.00 N ATOM 0 H ARG A 30 -2.839 4.454 0.025 1.00 0.00 H new ATOM 0 HA ARG A 30 -3.414 1.700 -0.322 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -3.733 3.028 1.739 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.957 3.998 0.943 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -5.410 1.035 0.949 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -5.530 1.844 2.499 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -7.464 2.957 1.932 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -6.952 3.232 0.279 1.00 0.00 H new ATOM 0 HE ARG A 30 -7.977 1.279 -0.397 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -7.839 1.079 3.140 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -8.964 -0.284 3.148 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -9.378 -0.384 -0.261 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -9.793 -1.073 1.312 1.00 0.00 H new ATOM 498 N PRO A 31 -5.073 1.342 -2.140 1.00 0.00 N ATOM 499 CA PRO A 31 -5.856 1.155 -3.367 1.00 0.00 C ATOM 500 C PRO A 31 -7.366 1.251 -3.158 1.00 0.00 C ATOM 501 O PRO A 31 -7.903 0.826 -2.134 1.00 0.00 O ATOM 502 CB PRO A 31 -5.435 -0.195 -3.932 1.00 0.00 C ATOM 503 CG PRO A 31 -4.993 -0.971 -2.694 1.00 0.00 C ATOM 504 CD PRO A 31 -4.377 0.109 -1.811 1.00 0.00 C ATOM 0 HA PRO A 31 -5.648 1.964 -4.067 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -6.259 -0.691 -4.445 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -4.625 -0.094 -4.654 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -5.834 -1.461 -2.204 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -4.271 -1.749 -2.942 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -4.495 -0.136 -0.755 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -3.307 0.203 -1.999 1.00 0.00 H new