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 -129:sc= 0 (180deg=-0.0104) USER MOD Single : A 13 ASN : amide:sc= -0.218 K(o=-0.22,f=-7.3!) 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= 0.906 K(o=0.91,f=-7.4!) 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= 0.0822 X(o=0.082,f=-0.099) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0.426 X(o=0.43,f=0) USER MOD ----------------------------------------------------------------- ATOM 25 N LEU A 2 -9.055 -4.158 1.920 1.00 0.00 N ATOM 26 CA LEU A 2 -8.479 -3.896 0.589 1.00 0.00 C ATOM 27 C LEU A 2 -9.268 -4.620 -0.533 1.00 0.00 C ATOM 28 O LEU A 2 -9.999 -5.573 -0.233 1.00 0.00 O ATOM 29 CB LEU A 2 -6.995 -4.322 0.592 1.00 0.00 C ATOM 30 CG LEU A 2 -6.081 -3.551 1.561 1.00 0.00 C ATOM 31 CD1 LEU A 2 -4.730 -4.250 1.668 1.00 0.00 C ATOM 32 CD2 LEU A 2 -5.817 -2.125 1.088 1.00 0.00 C ATOM 0 HA LEU A 2 -8.550 -2.829 0.378 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -6.941 -5.383 0.837 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -6.601 -4.208 -0.418 1.00 0.00 H new ATOM 0 HG LEU A 2 -6.595 -3.524 2.522 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -4.089 -3.699 2.355 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -4.874 -5.264 2.040 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -4.261 -4.287 0.685 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -5.168 -1.619 1.802 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -5.333 -2.149 0.112 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -6.762 -1.586 1.011 1.00 0.00 H new ATOM 44 N PRO A 3 -9.144 -4.205 -1.813 1.00 0.00 N ATOM 45 CA PRO A 3 -9.819 -4.846 -2.950 1.00 0.00 C ATOM 46 C PRO A 3 -9.234 -6.240 -3.287 1.00 0.00 C ATOM 47 O PRO A 3 -8.211 -6.634 -2.715 1.00 0.00 O ATOM 48 CB PRO A 3 -9.691 -3.863 -4.127 1.00 0.00 C ATOM 49 CG PRO A 3 -9.168 -2.567 -3.511 1.00 0.00 C ATOM 50 CD PRO A 3 -8.399 -3.053 -2.293 1.00 0.00 C ATOM 0 HA PRO A 3 -10.864 -5.045 -2.713 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -9.006 -4.243 -4.885 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.653 -3.707 -4.616 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -8.526 -2.022 -4.203 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -9.980 -1.895 -3.234 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.376 -3.325 -2.555 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.337 -2.277 -1.530 1.00 0.00 H new ATOM 58 N PRO A 4 -9.835 -6.999 -4.229 1.00 0.00 N ATOM 59 CA PRO A 4 -9.415 -8.365 -4.561 1.00 0.00 C ATOM 60 C PRO A 4 -7.920 -8.508 -4.901 1.00 0.00 C ATOM 61 O PRO A 4 -7.386 -7.828 -5.783 1.00 0.00 O ATOM 62 CB PRO A 4 -10.315 -8.803 -5.722 1.00 0.00 C ATOM 63 CG PRO A 4 -11.596 -8.009 -5.472 1.00 0.00 C ATOM 64 CD PRO A 4 -11.063 -6.678 -4.945 1.00 0.00 C ATOM 0 HA PRO A 4 -9.528 -9.007 -3.687 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -9.873 -8.564 -6.689 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -10.496 -9.878 -5.711 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -12.178 -7.880 -6.385 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -12.244 -8.502 -4.747 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -10.869 -5.983 -5.762 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -11.787 -6.200 -4.285 1.00 0.00 H new ATOM 72 N GLY A 5 -7.245 -9.415 -4.188 1.00 0.00 N ATOM 73 CA GLY A 5 -5.821 -9.737 -4.346 1.00 0.00 C ATOM 74 C GLY A 5 -4.826 -8.753 -3.710 1.00 0.00 C ATOM 75 O GLY A 5 -3.639 -9.075 -3.638 1.00 0.00 O ATOM 0 H GLY A 5 -7.692 -9.967 -3.456 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.644 -10.725 -3.921 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.602 -9.805 -5.412 1.00 0.00 H new ATOM 79 N TRP A 6 -5.262 -7.586 -3.226 1.00 0.00 N ATOM 80 CA TRP A 6 -4.396 -6.611 -2.546 1.00 0.00 C ATOM 81 C TRP A 6 -4.047 -6.974 -1.093 1.00 0.00 C ATOM 82 O TRP A 6 -4.894 -7.456 -0.337 1.00 0.00 O ATOM 83 CB TRP A 6 -5.009 -5.210 -2.601 1.00 0.00 C ATOM 84 CG TRP A 6 -5.037 -4.540 -3.939 1.00 0.00 C ATOM 85 CD1 TRP A 6 -6.040 -4.639 -4.839 1.00 0.00 C ATOM 86 CD2 TRP A 6 -3.952 -3.856 -4.640 1.00 0.00 C ATOM 87 NE1 TRP A 6 -5.712 -3.947 -5.986 1.00 0.00 N ATOM 88 CE2 TRP A 6 -4.411 -3.495 -5.942 1.00 0.00 C ATOM 89 CE3 TRP A 6 -2.633 -3.482 -4.298 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -3.597 -2.835 -6.872 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -1.810 -2.802 -5.218 1.00 0.00 C ATOM 92 CH2 TRP A 6 -2.285 -2.484 -6.504 1.00 0.00 C ATOM 0 H TRP A 6 -6.235 -7.286 -3.295 1.00 0.00 H new ATOM 0 HA TRP A 6 -3.456 -6.631 -3.097 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -6.032 -5.272 -2.230 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.458 -4.570 -1.912 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -6.962 -5.180 -4.683 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -6.350 -3.790 -6.766 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -2.250 -3.721 -3.317 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -3.971 -2.599 -7.857 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.806 -2.523 -4.934 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -1.644 -1.972 -7.207 1.00 0.00 H new ATOM 103 N GLU A 7 -2.816 -6.671 -0.678 1.00 0.00 N ATOM 104 CA GLU A 7 -2.333 -6.757 0.707 1.00 0.00 C ATOM 105 C GLU A 7 -1.206 -5.730 0.965 1.00 0.00 C ATOM 106 O GLU A 7 -0.530 -5.283 0.031 1.00 0.00 O ATOM 107 CB GLU A 7 -1.884 -8.206 0.997 1.00 0.00 C ATOM 108 CG GLU A 7 -1.554 -8.525 2.465 1.00 0.00 C ATOM 109 CD GLU A 7 -2.685 -8.137 3.436 1.00 0.00 C ATOM 110 OE1 GLU A 7 -2.764 -6.948 3.832 1.00 0.00 O ATOM 111 OE2 GLU A 7 -3.498 -9.011 3.821 1.00 0.00 O ATOM 0 H GLU A 7 -2.096 -6.345 -1.322 1.00 0.00 H new ATOM 0 HA GLU A 7 -3.141 -6.505 1.394 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.672 -8.883 0.666 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.003 -8.421 0.392 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.350 -9.591 2.562 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.643 -7.999 2.749 1.00 0.00 H new ATOM 118 N LYS A 8 -0.985 -5.342 2.228 1.00 0.00 N ATOM 119 CA LYS A 8 0.177 -4.528 2.634 1.00 0.00 C ATOM 120 C LYS A 8 1.510 -5.271 2.494 1.00 0.00 C ATOM 121 O LYS A 8 1.601 -6.481 2.720 1.00 0.00 O ATOM 122 CB LYS A 8 0.003 -3.950 4.047 1.00 0.00 C ATOM 123 CG LYS A 8 -0.922 -2.724 4.011 1.00 0.00 C ATOM 124 CD LYS A 8 -1.190 -2.130 5.402 1.00 0.00 C ATOM 125 CE LYS A 8 0.060 -1.457 5.989 1.00 0.00 C ATOM 126 NZ LYS A 8 -0.219 -0.871 7.325 1.00 0.00 N ATOM 0 H LYS A 8 -1.606 -5.582 3.001 1.00 0.00 H new ATOM 0 HA LYS A 8 0.216 -3.693 1.934 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.414 -4.709 4.709 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.974 -3.670 4.455 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.476 -1.959 3.375 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.871 -3.005 3.554 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.997 -1.401 5.336 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.527 -2.919 6.075 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.864 -2.188 6.071 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.407 -0.676 5.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.644 -0.424 7.695 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.970 -0.157 7.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.527 -1.622 7.976 1.00 0.00 H new ATOM 140 N ARG A 9 2.547 -4.518 2.132 1.00 0.00 N ATOM 141 CA ARG A 9 3.915 -4.978 1.828 1.00 0.00 C ATOM 142 C ARG A 9 4.937 -3.957 2.350 1.00 0.00 C ATOM 143 O ARG A 9 4.567 -2.832 2.693 1.00 0.00 O ATOM 144 CB ARG A 9 3.985 -5.191 0.300 1.00 0.00 C ATOM 145 CG ARG A 9 5.146 -6.053 -0.221 1.00 0.00 C ATOM 146 CD ARG A 9 5.035 -7.526 0.194 1.00 0.00 C ATOM 147 NE ARG A 9 6.174 -8.318 -0.315 1.00 0.00 N ATOM 148 CZ ARG A 9 6.331 -8.815 -1.530 1.00 0.00 C ATOM 149 NH1 ARG A 9 7.393 -9.510 -1.822 1.00 0.00 N ATOM 150 NH2 ARG A 9 5.455 -8.641 -2.480 1.00 0.00 N ATOM 0 H ARG A 9 2.456 -3.507 2.035 1.00 0.00 H new ATOM 0 HA ARG A 9 4.158 -5.917 2.325 1.00 0.00 H new ATOM 0 HB2 ARG A 9 3.050 -5.647 -0.024 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.045 -4.213 -0.178 1.00 0.00 H new ATOM 0 HG2 ARG A 9 5.178 -5.990 -1.309 1.00 0.00 H new ATOM 0 HG3 ARG A 9 6.087 -5.647 0.150 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.998 -7.597 1.281 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.102 -7.943 -0.185 1.00 0.00 H new ATOM 0 HE ARG A 9 6.927 -8.503 0.348 1.00 0.00 H new ATOM 0 HH11 ARG A 9 8.107 -9.673 -1.112 1.00 0.00 H new ATOM 0 HH12 ARG A 9 7.511 -9.892 -2.761 1.00 0.00 H new ATOM 0 HH21 ARG A 9 4.607 -8.103 -2.300 1.00 0.00 H new ATOM 0 HH22 ARG A 9 5.617 -9.043 -3.403 1.00 0.00 H new ATOM 164 N MET A 10 6.219 -4.317 2.424 1.00 0.00 N ATOM 165 CA MET A 10 7.258 -3.454 3.002 1.00 0.00 C ATOM 166 C MET A 10 8.653 -3.768 2.442 1.00 0.00 C ATOM 167 O MET A 10 9.043 -4.930 2.302 1.00 0.00 O ATOM 168 CB MET A 10 7.244 -3.590 4.537 1.00 0.00 C ATOM 169 CG MET A 10 8.111 -2.535 5.238 1.00 0.00 C ATOM 170 SD MET A 10 8.216 -2.695 7.041 1.00 0.00 S ATOM 171 CE MET A 10 9.343 -4.113 7.169 1.00 0.00 C ATOM 0 H MET A 10 6.569 -5.213 2.086 1.00 0.00 H new ATOM 0 HA MET A 10 7.033 -2.424 2.724 1.00 0.00 H new ATOM 0 HB2 MET A 10 6.218 -3.506 4.895 1.00 0.00 H new ATOM 0 HB3 MET A 10 7.597 -4.584 4.812 1.00 0.00 H new ATOM 0 HG2 MET A 10 9.119 -2.584 4.826 1.00 0.00 H new ATOM 0 HG3 MET A 10 7.717 -1.547 4.999 1.00 0.00 H new ATOM 0 HE1 MET A 10 8.911 -4.863 7.832 1.00 0.00 H new ATOM 0 HE2 MET A 10 9.495 -4.547 6.181 1.00 0.00 H new ATOM 0 HE3 MET A 10 10.300 -3.782 7.571 1.00 0.00 H new ATOM 181 N PHE A 11 9.397 -2.709 2.124 1.00 0.00 N ATOM 182 CA PHE A 11 10.789 -2.738 1.674 1.00 0.00 C ATOM 183 C PHE A 11 11.826 -3.063 2.765 1.00 0.00 C ATOM 184 O PHE A 11 11.564 -2.879 3.956 1.00 0.00 O ATOM 185 CB PHE A 11 11.110 -1.418 0.958 1.00 0.00 C ATOM 186 CG PHE A 11 10.419 -1.220 -0.377 1.00 0.00 C ATOM 187 CD1 PHE A 11 10.805 -1.974 -1.502 1.00 0.00 C ATOM 188 CD2 PHE A 11 9.403 -0.252 -0.502 1.00 0.00 C ATOM 189 CE1 PHE A 11 10.178 -1.759 -2.744 1.00 0.00 C ATOM 190 CE2 PHE A 11 8.780 -0.036 -1.743 1.00 0.00 C ATOM 191 CZ PHE A 11 9.167 -0.789 -2.865 1.00 0.00 C ATOM 0 H PHE A 11 9.027 -1.760 2.176 1.00 0.00 H new ATOM 0 HA PHE A 11 10.875 -3.577 0.984 1.00 0.00 H new ATOM 0 HB2 PHE A 11 10.838 -0.592 1.615 1.00 0.00 H new ATOM 0 HB3 PHE A 11 12.187 -1.361 0.803 1.00 0.00 H new ATOM 0 HD1 PHE A 11 11.583 -2.718 -1.412 1.00 0.00 H new ATOM 0 HD2 PHE A 11 9.102 0.326 0.359 1.00 0.00 H new ATOM 0 HE1 PHE A 11 10.474 -2.340 -3.605 1.00 0.00 H new ATOM 0 HE2 PHE A 11 8.003 0.709 -1.835 1.00 0.00 H new ATOM 0 HZ PHE A 11 8.689 -0.623 -3.819 1.00 0.00 H new ATOM 201 N ALA A 12 13.036 -3.480 2.372 1.00 0.00 N ATOM 202 CA ALA A 12 14.137 -3.785 3.299 1.00 0.00 C ATOM 203 C ALA A 12 14.616 -2.568 4.131 1.00 0.00 C ATOM 204 O ALA A 12 15.175 -2.738 5.217 1.00 0.00 O ATOM 205 CB ALA A 12 15.288 -4.381 2.478 1.00 0.00 C ATOM 0 H ALA A 12 13.282 -3.617 1.392 1.00 0.00 H new ATOM 0 HA ALA A 12 13.771 -4.496 4.039 1.00 0.00 H new ATOM 0 HB1 ALA A 12 16.122 -4.618 3.139 1.00 0.00 H new ATOM 0 HB2 ALA A 12 14.948 -5.290 1.982 1.00 0.00 H new ATOM 0 HB3 ALA A 12 15.613 -3.659 1.729 1.00 0.00 H new ATOM 211 N ASN A 13 14.373 -1.344 3.645 1.00 0.00 N ATOM 212 CA ASN A 13 14.624 -0.079 4.355 1.00 0.00 C ATOM 213 C ASN A 13 13.538 0.298 5.397 1.00 0.00 C ATOM 214 O ASN A 13 13.692 1.298 6.103 1.00 0.00 O ATOM 215 CB ASN A 13 14.838 1.043 3.313 1.00 0.00 C ATOM 216 CG ASN A 13 13.649 1.271 2.387 1.00 0.00 C ATOM 217 OD1 ASN A 13 12.531 0.870 2.693 1.00 0.00 O ATOM 218 ND2 ASN A 13 13.881 1.924 1.257 1.00 0.00 N ATOM 0 H ASN A 13 13.982 -1.200 2.714 1.00 0.00 H new ATOM 0 HA ASN A 13 15.526 -0.214 4.952 1.00 0.00 H new ATOM 0 HB2 ASN A 13 15.059 1.973 3.837 1.00 0.00 H new ATOM 0 HB3 ASN A 13 15.713 0.801 2.710 1.00 0.00 H new ATOM 0 HD21 ASN A 13 13.116 2.108 0.608 1.00 0.00 H new ATOM 0 HD22 ASN A 13 14.825 2.242 1.036 1.00 0.00 H new ATOM 224 N GLY A 14 12.447 -0.474 5.501 1.00 0.00 N ATOM 225 CA GLY A 14 11.335 -0.234 6.431 1.00 0.00 C ATOM 226 C GLY A 14 10.195 0.649 5.894 1.00 0.00 C ATOM 227 O GLY A 14 9.376 1.120 6.688 1.00 0.00 O ATOM 0 H GLY A 14 12.310 -1.305 4.925 1.00 0.00 H new ATOM 0 HA2 GLY A 14 10.917 -1.197 6.724 1.00 0.00 H new ATOM 0 HA3 GLY A 14 11.734 0.229 7.334 1.00 0.00 H new ATOM 231 N THR A 15 10.102 0.872 4.577 1.00 0.00 N ATOM 232 CA THR A 15 9.048 1.699 3.952 1.00 0.00 C ATOM 233 C THR A 15 7.911 0.778 3.503 1.00 0.00 C ATOM 234 O THR A 15 8.140 -0.220 2.816 1.00 0.00 O ATOM 235 CB THR A 15 9.618 2.441 2.729 1.00 0.00 C ATOM 236 OG1 THR A 15 10.473 3.469 3.171 1.00 0.00 O ATOM 237 CG2 THR A 15 8.566 3.105 1.837 1.00 0.00 C ATOM 0 H THR A 15 10.761 0.482 3.903 1.00 0.00 H new ATOM 0 HA THR A 15 8.681 2.432 4.670 1.00 0.00 H new ATOM 0 HB THR A 15 10.123 1.676 2.140 1.00 0.00 H new ATOM 0 HG1 THR A 15 10.841 3.944 2.397 1.00 0.00 H new ATOM 0 HG21 THR A 15 9.059 3.603 1.002 1.00 0.00 H new ATOM 0 HG22 THR A 15 7.882 2.347 1.455 1.00 0.00 H new ATOM 0 HG23 THR A 15 8.007 3.838 2.418 1.00 0.00 H new ATOM 245 N VAL A 16 6.672 1.126 3.863 1.00 0.00 N ATOM 246 CA VAL A 16 5.459 0.323 3.610 1.00 0.00 C ATOM 247 C VAL A 16 4.794 0.799 2.312 1.00 0.00 C ATOM 248 O VAL A 16 4.789 1.992 1.993 1.00 0.00 O ATOM 249 CB VAL A 16 4.479 0.458 4.800 1.00 0.00 C ATOM 250 CG1 VAL A 16 3.063 -0.070 4.534 1.00 0.00 C ATOM 251 CG2 VAL A 16 5.011 -0.306 6.019 1.00 0.00 C ATOM 0 H VAL A 16 6.473 1.998 4.353 1.00 0.00 H new ATOM 0 HA VAL A 16 5.733 -0.727 3.505 1.00 0.00 H new ATOM 0 HB VAL A 16 4.413 1.533 4.971 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.450 0.068 5.425 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.621 0.477 3.701 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.111 -1.131 4.287 1.00 0.00 H new ATOM 0 HG21 VAL A 16 4.311 -0.202 6.848 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.121 -1.361 5.768 1.00 0.00 H new ATOM 0 HG23 VAL A 16 5.980 0.101 6.309 1.00 0.00 H new ATOM 261 N TYR A 17 4.211 -0.147 1.575 1.00 0.00 N ATOM 262 CA TYR A 17 3.461 0.074 0.336 1.00 0.00 C ATOM 263 C TYR A 17 2.365 -1.004 0.194 1.00 0.00 C ATOM 264 O TYR A 17 2.205 -1.877 1.053 1.00 0.00 O ATOM 265 CB TYR A 17 4.448 0.064 -0.849 1.00 0.00 C ATOM 266 CG TYR A 17 5.138 -1.254 -1.170 1.00 0.00 C ATOM 267 CD1 TYR A 17 6.268 -1.662 -0.434 1.00 0.00 C ATOM 268 CD2 TYR A 17 4.704 -2.027 -2.268 1.00 0.00 C ATOM 269 CE1 TYR A 17 6.991 -2.807 -0.821 1.00 0.00 C ATOM 270 CE2 TYR A 17 5.413 -3.183 -2.646 1.00 0.00 C ATOM 271 CZ TYR A 17 6.577 -3.557 -1.943 1.00 0.00 C ATOM 272 OH TYR A 17 7.297 -4.637 -2.348 1.00 0.00 O ATOM 0 H TYR A 17 4.250 -1.132 1.836 1.00 0.00 H new ATOM 0 HA TYR A 17 2.961 1.042 0.353 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.910 0.389 -1.739 1.00 0.00 H new ATOM 0 HB3 TYR A 17 5.219 0.809 -0.653 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.581 -1.095 0.430 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.825 -1.731 -2.820 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.862 -3.111 -0.259 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.066 -3.783 -3.474 1.00 0.00 H new ATOM 0 HH TYR A 17 6.871 -5.038 -3.134 1.00 0.00 H new ATOM 282 N TYR A 18 1.590 -0.941 -0.887 1.00 0.00 N ATOM 283 CA TYR A 18 0.512 -1.878 -1.212 1.00 0.00 C ATOM 284 C TYR A 18 0.851 -2.737 -2.434 1.00 0.00 C ATOM 285 O TYR A 18 1.397 -2.227 -3.416 1.00 0.00 O ATOM 286 CB TYR A 18 -0.808 -1.118 -1.389 1.00 0.00 C ATOM 287 CG TYR A 18 -1.268 -0.410 -0.128 1.00 0.00 C ATOM 288 CD1 TYR A 18 -2.084 -1.076 0.808 1.00 0.00 C ATOM 289 CD2 TYR A 18 -0.848 0.912 0.121 1.00 0.00 C ATOM 290 CE1 TYR A 18 -2.479 -0.418 1.989 1.00 0.00 C ATOM 291 CE2 TYR A 18 -1.233 1.569 1.307 1.00 0.00 C ATOM 292 CZ TYR A 18 -2.050 0.901 2.245 1.00 0.00 C ATOM 293 OH TYR A 18 -2.422 1.520 3.397 1.00 0.00 O ATOM 0 H TYR A 18 1.698 -0.209 -1.589 1.00 0.00 H new ATOM 0 HA TYR A 18 0.396 -2.571 -0.378 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -0.693 -0.385 -2.187 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.581 -1.817 -1.707 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.406 -2.090 0.620 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -0.228 1.424 -0.600 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -3.113 -0.925 2.701 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -0.904 2.580 1.498 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.042 2.423 3.420 1.00 0.00 H new ATOM 303 N PHE A 19 0.524 -4.030 -2.391 1.00 0.00 N ATOM 304 CA PHE A 19 0.871 -4.997 -3.432 1.00 0.00 C ATOM 305 C PHE A 19 -0.248 -6.000 -3.740 1.00 0.00 C ATOM 306 O PHE A 19 -0.883 -6.519 -2.820 1.00 0.00 O ATOM 307 CB PHE A 19 2.194 -5.684 -3.073 1.00 0.00 C ATOM 308 CG PHE A 19 2.592 -6.753 -4.062 1.00 0.00 C ATOM 309 CD1 PHE A 19 3.103 -6.342 -5.302 1.00 0.00 C ATOM 310 CD2 PHE A 19 2.407 -8.124 -3.799 1.00 0.00 C ATOM 311 CE1 PHE A 19 3.424 -7.282 -6.287 1.00 0.00 C ATOM 312 CE2 PHE A 19 2.758 -9.075 -4.777 1.00 0.00 C ATOM 313 CZ PHE A 19 3.263 -8.655 -6.023 1.00 0.00 C ATOM 0 H PHE A 19 0.001 -4.441 -1.618 1.00 0.00 H new ATOM 0 HA PHE A 19 1.001 -4.446 -4.363 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.983 -4.934 -3.020 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.109 -6.128 -2.081 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.250 -5.290 -5.498 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.998 -8.445 -2.852 1.00 0.00 H new ATOM 0 HE1 PHE A 19 3.794 -6.955 -7.247 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.640 -10.129 -4.571 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.526 -9.385 -6.774 1.00 0.00 H new ATOM 323 N ASN A 20 -0.496 -6.287 -5.018 1.00 0.00 N ATOM 324 CA ASN A 20 -1.506 -7.248 -5.453 1.00 0.00 C ATOM 325 C ASN A 20 -0.860 -8.590 -5.833 1.00 0.00 C ATOM 326 O ASN A 20 -0.109 -8.669 -6.807 1.00 0.00 O ATOM 327 CB ASN A 20 -2.309 -6.630 -6.605 1.00 0.00 C ATOM 328 CG ASN A 20 -3.580 -7.419 -6.855 1.00 0.00 C ATOM 329 OD1 ASN A 20 -3.556 -8.626 -7.039 1.00 0.00 O ATOM 330 ND2 ASN A 20 -4.720 -6.773 -6.874 1.00 0.00 N ATOM 0 H ASN A 20 0.007 -5.851 -5.791 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.193 -7.467 -4.636 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.558 -5.596 -6.368 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.702 -6.612 -7.510 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -5.590 -7.278 -7.043 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.738 -5.765 -6.720 1.00 0.00 H new ATOM 337 N HIS A 21 -1.166 -9.662 -5.098 1.00 0.00 N ATOM 338 CA HIS A 21 -0.560 -10.986 -5.323 1.00 0.00 C ATOM 339 C HIS A 21 -1.136 -11.730 -6.546 1.00 0.00 C ATOM 340 O HIS A 21 -0.482 -12.624 -7.087 1.00 0.00 O ATOM 341 CB HIS A 21 -0.637 -11.812 -4.024 1.00 0.00 C ATOM 342 CG HIS A 21 -1.835 -12.726 -3.887 1.00 0.00 C ATOM 343 ND1 HIS A 21 -1.856 -14.081 -4.233 1.00 0.00 N ATOM 344 CD2 HIS A 21 -3.049 -12.393 -3.358 1.00 0.00 C ATOM 345 CE1 HIS A 21 -3.078 -14.532 -3.899 1.00 0.00 C ATOM 346 NE2 HIS A 21 -3.814 -13.539 -3.371 1.00 0.00 N ATOM 0 H HIS A 21 -1.838 -9.642 -4.331 1.00 0.00 H new ATOM 0 HA HIS A 21 0.489 -10.836 -5.578 1.00 0.00 H new ATOM 0 HB2 HIS A 21 0.267 -12.417 -3.948 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -0.632 -11.124 -3.179 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -3.351 -11.420 -2.999 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -3.419 -15.547 -4.036 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -4.774 -13.620 -3.037 1.00 0.00 H new ATOM 354 N ILE A 22 -2.331 -11.344 -7.009 1.00 0.00 N ATOM 355 CA ILE A 22 -3.027 -11.919 -8.172 1.00 0.00 C ATOM 356 C ILE A 22 -2.513 -11.305 -9.487 1.00 0.00 C ATOM 357 O ILE A 22 -2.331 -12.012 -10.480 1.00 0.00 O ATOM 358 CB ILE A 22 -4.551 -11.679 -8.018 1.00 0.00 C ATOM 359 CG1 ILE A 22 -5.123 -12.231 -6.689 1.00 0.00 C ATOM 360 CG2 ILE A 22 -5.342 -12.225 -9.218 1.00 0.00 C ATOM 361 CD1 ILE A 22 -5.168 -13.757 -6.573 1.00 0.00 C ATOM 0 H ILE A 22 -2.862 -10.593 -6.568 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.827 -12.990 -8.212 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.675 -10.596 -7.991 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.525 -11.839 -5.866 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -6.134 -11.845 -6.561 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.405 -12.036 -9.069 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.009 -11.729 -10.129 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -5.173 -13.298 -9.307 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -5.585 -14.036 -5.605 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -5.792 -14.164 -7.368 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -4.159 -14.159 -6.663 1.00 0.00 H new ATOM 373 N THR A 23 -2.265 -9.991 -9.486 1.00 0.00 N ATOM 374 CA THR A 23 -1.952 -9.169 -10.676 1.00 0.00 C ATOM 375 C THR A 23 -0.527 -8.614 -10.768 1.00 0.00 C ATOM 376 O THR A 23 -0.165 -8.008 -11.777 1.00 0.00 O ATOM 377 CB THR A 23 -2.985 -8.042 -10.857 1.00 0.00 C ATOM 378 OG1 THR A 23 -2.688 -6.987 -9.973 1.00 0.00 O ATOM 379 CG2 THR A 23 -4.435 -8.435 -10.577 1.00 0.00 C ATOM 0 H THR A 23 -2.275 -9.443 -8.626 1.00 0.00 H new ATOM 0 HA THR A 23 -2.015 -9.879 -11.501 1.00 0.00 H new ATOM 0 HB THR A 23 -2.909 -7.770 -11.910 1.00 0.00 H new ATOM 0 HG1 THR A 23 -3.344 -6.268 -10.089 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.082 -7.572 -10.733 1.00 0.00 H new ATOM 0 HG22 THR A 23 -4.731 -9.238 -11.252 1.00 0.00 H new ATOM 0 HG23 THR A 23 -4.527 -8.776 -9.546 1.00 0.00 H new ATOM 387 N ASN A 24 0.272 -8.793 -9.710 1.00 0.00 N ATOM 388 CA ASN A 24 1.592 -8.192 -9.470 1.00 0.00 C ATOM 389 C ASN A 24 1.651 -6.648 -9.576 1.00 0.00 C ATOM 390 O ASN A 24 2.738 -6.081 -9.733 1.00 0.00 O ATOM 391 CB ASN A 24 2.721 -8.956 -10.198 1.00 0.00 C ATOM 392 CG ASN A 24 2.728 -8.818 -11.713 1.00 0.00 C ATOM 393 OD1 ASN A 24 2.429 -9.749 -12.452 1.00 0.00 O ATOM 394 ND2 ASN A 24 3.147 -7.682 -12.225 1.00 0.00 N ATOM 0 H ASN A 24 -0.006 -9.405 -8.943 1.00 0.00 H new ATOM 0 HA ASN A 24 1.787 -8.334 -8.407 1.00 0.00 H new ATOM 0 HB2 ASN A 24 3.680 -8.607 -9.814 1.00 0.00 H new ATOM 0 HB3 ASN A 24 2.642 -10.014 -9.946 1.00 0.00 H new ATOM 0 HD21 ASN A 24 3.223 -7.576 -13.237 1.00 0.00 H new ATOM 0 HD22 ASN A 24 3.396 -6.907 -11.611 1.00 0.00 H new ATOM 401 N ALA A 25 0.509 -5.955 -9.483 1.00 0.00 N ATOM 402 CA ALA A 25 0.457 -4.495 -9.360 1.00 0.00 C ATOM 403 C ALA A 25 0.986 -4.009 -7.991 1.00 0.00 C ATOM 404 O ALA A 25 0.907 -4.728 -6.991 1.00 0.00 O ATOM 405 CB ALA A 25 -0.984 -4.032 -9.604 1.00 0.00 C ATOM 0 H ALA A 25 -0.411 -6.396 -9.491 1.00 0.00 H new ATOM 0 HA ALA A 25 1.113 -4.052 -10.110 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -1.037 -2.947 -9.515 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -1.298 -4.330 -10.604 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.643 -4.489 -8.866 1.00 0.00 H new ATOM 411 N SER A 26 1.490 -2.773 -7.929 1.00 0.00 N ATOM 412 CA SER A 26 1.996 -2.133 -6.702 1.00 0.00 C ATOM 413 C SER A 26 1.668 -0.631 -6.646 1.00 0.00 C ATOM 414 O SER A 26 1.597 0.033 -7.686 1.00 0.00 O ATOM 415 CB SER A 26 3.507 -2.357 -6.538 1.00 0.00 C ATOM 416 OG SER A 26 4.248 -1.792 -7.609 1.00 0.00 O ATOM 0 H SER A 26 1.561 -2.171 -8.749 1.00 0.00 H new ATOM 0 HA SER A 26 1.480 -2.611 -5.869 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.838 -1.918 -5.597 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.711 -3.426 -6.481 1.00 0.00 H new ATOM 0 HG SER A 26 5.204 -1.954 -7.467 1.00 0.00 H new ATOM 422 N GLN A 27 1.480 -0.085 -5.439 1.00 0.00 N ATOM 423 CA GLN A 27 1.213 1.342 -5.189 1.00 0.00 C ATOM 424 C GLN A 27 1.764 1.847 -3.848 1.00 0.00 C ATOM 425 O GLN A 27 1.708 1.145 -2.837 1.00 0.00 O ATOM 426 CB GLN A 27 -0.300 1.639 -5.185 1.00 0.00 C ATOM 427 CG GLN A 27 -0.982 1.636 -6.558 1.00 0.00 C ATOM 428 CD GLN A 27 -2.477 1.981 -6.526 1.00 0.00 C ATOM 429 OE1 GLN A 27 -3.179 1.846 -7.521 1.00 0.00 O ATOM 430 NE2 GLN A 27 -3.026 2.505 -5.448 1.00 0.00 N ATOM 0 H GLN A 27 1.510 -0.637 -4.582 1.00 0.00 H new ATOM 0 HA GLN A 27 1.722 1.858 -6.004 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.795 0.902 -4.553 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.459 2.613 -4.723 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.471 2.349 -7.205 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.859 0.651 -7.009 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -2.470 2.631 -4.602 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -4.007 2.784 -5.460 1.00 0.00 H new ATOM 439 N PHE A 28 2.227 3.102 -3.821 1.00 0.00 N ATOM 440 CA PHE A 28 2.577 3.819 -2.586 1.00 0.00 C ATOM 441 C PHE A 28 1.390 4.407 -1.798 1.00 0.00 C ATOM 442 O PHE A 28 1.496 4.689 -0.603 1.00 0.00 O ATOM 443 CB PHE A 28 3.695 4.840 -2.841 1.00 0.00 C ATOM 444 CG PHE A 28 5.078 4.231 -2.986 1.00 0.00 C ATOM 445 CD1 PHE A 28 5.841 3.929 -1.840 1.00 0.00 C ATOM 446 CD2 PHE A 28 5.611 3.977 -4.264 1.00 0.00 C ATOM 447 CE1 PHE A 28 7.135 3.392 -1.975 1.00 0.00 C ATOM 448 CE2 PHE A 28 6.903 3.434 -4.398 1.00 0.00 C ATOM 449 CZ PHE A 28 7.667 3.147 -3.254 1.00 0.00 C ATOM 0 H PHE A 28 2.371 3.656 -4.665 1.00 0.00 H new ATOM 0 HA PHE A 28 2.960 3.055 -1.909 1.00 0.00 H new ATOM 0 HB2 PHE A 28 3.460 5.399 -3.747 1.00 0.00 H new ATOM 0 HB3 PHE A 28 3.711 5.556 -2.020 1.00 0.00 H new ATOM 0 HD1 PHE A 28 5.432 4.110 -0.857 1.00 0.00 H new ATOM 0 HD2 PHE A 28 5.027 4.199 -5.145 1.00 0.00 H new ATOM 0 HE1 PHE A 28 7.720 3.168 -1.095 1.00 0.00 H new ATOM 0 HE2 PHE A 28 7.307 3.238 -5.380 1.00 0.00 H new ATOM 0 HZ PHE A 28 8.662 2.739 -3.357 1.00 0.00 H new ATOM 459 N GLU A 29 0.247 4.565 -2.474 1.00 0.00 N ATOM 460 CA GLU A 29 -1.057 4.971 -1.921 1.00 0.00 C ATOM 461 C GLU A 29 -2.045 3.792 -1.948 1.00 0.00 C ATOM 462 O GLU A 29 -1.927 2.911 -2.805 1.00 0.00 O ATOM 463 CB GLU A 29 -1.563 6.203 -2.702 1.00 0.00 C ATOM 464 CG GLU A 29 -3.040 6.622 -2.552 1.00 0.00 C ATOM 465 CD GLU A 29 -3.514 6.968 -1.123 1.00 0.00 C ATOM 466 OE1 GLU A 29 -2.863 6.583 -0.123 1.00 0.00 O ATOM 467 OE2 GLU A 29 -4.579 7.620 -0.992 1.00 0.00 O ATOM 0 H GLU A 29 0.201 4.405 -3.480 1.00 0.00 H new ATOM 0 HA GLU A 29 -0.958 5.255 -0.873 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -0.947 7.054 -2.411 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -1.377 6.022 -3.761 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -3.216 7.489 -3.189 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -3.665 5.814 -2.933 1.00 0.00 H new ATOM 474 N ARG A 30 -3.020 3.745 -1.029 1.00 0.00 N ATOM 475 CA ARG A 30 -3.904 2.575 -0.903 1.00 0.00 C ATOM 476 C ARG A 30 -4.735 2.309 -2.181 1.00 0.00 C ATOM 477 O ARG A 30 -5.158 3.257 -2.854 1.00 0.00 O ATOM 478 CB ARG A 30 -4.769 2.629 0.369 1.00 0.00 C ATOM 479 CG ARG A 30 -5.936 3.636 0.350 1.00 0.00 C ATOM 480 CD ARG A 30 -7.188 3.062 1.029 1.00 0.00 C ATOM 481 NE ARG A 30 -7.755 1.917 0.278 1.00 0.00 N ATOM 482 CZ ARG A 30 -8.413 0.887 0.775 1.00 0.00 C ATOM 483 NH1 ARG A 30 -8.619 0.708 2.049 1.00 0.00 N ATOM 484 NH2 ARG A 30 -8.892 -0.012 -0.028 1.00 0.00 N ATOM 0 H ARG A 30 -3.216 4.496 -0.367 1.00 0.00 H new ATOM 0 HA ARG A 30 -3.249 1.711 -0.791 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -5.176 1.634 0.550 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.123 2.867 1.214 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -5.635 4.553 0.856 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.170 3.903 -0.680 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -6.937 2.743 2.041 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -7.942 3.844 1.119 1.00 0.00 H new ATOM 0 HE ARG A 30 -7.622 1.926 -0.733 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -8.263 1.386 2.723 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -9.136 -0.110 2.372 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -8.759 0.081 -1.035 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -9.402 -0.812 0.348 1.00 0.00 H new ATOM 498 N PRO A 31 -4.986 1.035 -2.528 1.00 0.00 N ATOM 499 CA PRO A 31 -5.746 0.642 -3.715 1.00 0.00 C ATOM 500 C PRO A 31 -7.258 0.878 -3.590 1.00 0.00 C ATOM 501 O PRO A 31 -7.807 0.953 -2.486 1.00 0.00 O ATOM 502 CB PRO A 31 -5.441 -0.845 -3.898 1.00 0.00 C ATOM 503 CG PRO A 31 -5.183 -1.324 -2.473 1.00 0.00 C ATOM 504 CD PRO A 31 -4.465 -0.140 -1.852 1.00 0.00 C ATOM 0 HA PRO A 31 -5.452 1.251 -4.570 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -6.277 -1.374 -4.356 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -4.574 -1.003 -4.539 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -6.110 -1.556 -1.949 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -4.571 -2.226 -2.453 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -4.650 -0.089 -0.779 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -3.386 -0.222 -1.986 1.00 0.00 H new