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 -128:sc= 0 (180deg=-0.0127) USER MOD Single : A 13 ASN : amide:sc= -0.208 K(o=-0.21,f=-8.3!) 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= 0.909 K(o=0.91,f=-6.9!) USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=-0.33) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0.158 K(o=0.16,f=-4.6!) USER MOD ----------------------------------------------------------------- ATOM 25 N LEU A 2 -8.639 -4.042 1.893 1.00 0.00 N ATOM 26 CA LEU A 2 -8.109 -3.693 0.565 1.00 0.00 C ATOM 27 C LEU A 2 -8.833 -4.466 -0.569 1.00 0.00 C ATOM 28 O LEU A 2 -9.419 -5.518 -0.289 1.00 0.00 O ATOM 29 CB LEU A 2 -6.600 -4.001 0.564 1.00 0.00 C ATOM 30 CG LEU A 2 -5.771 -3.102 1.499 1.00 0.00 C ATOM 31 CD1 LEU A 2 -4.407 -3.742 1.738 1.00 0.00 C ATOM 32 CD2 LEU A 2 -5.555 -1.728 0.873 1.00 0.00 C ATOM 0 HA LEU A 2 -8.282 -2.634 0.372 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -6.453 -5.041 0.854 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -6.220 -3.897 -0.452 1.00 0.00 H new ATOM 0 HG LEU A 2 -6.313 -2.990 2.438 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -3.818 -3.107 2.400 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -4.540 -4.721 2.198 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -3.887 -3.856 0.787 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -4.967 -1.108 1.550 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -5.023 -1.838 -0.072 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -6.520 -1.254 0.693 1.00 0.00 H new ATOM 44 N PRO A 3 -8.793 -4.008 -1.838 1.00 0.00 N ATOM 45 CA PRO A 3 -9.531 -4.635 -2.944 1.00 0.00 C ATOM 46 C PRO A 3 -9.028 -6.057 -3.293 1.00 0.00 C ATOM 47 O PRO A 3 -8.013 -6.503 -2.748 1.00 0.00 O ATOM 48 CB PRO A 3 -9.414 -3.667 -4.133 1.00 0.00 C ATOM 49 CG PRO A 3 -8.841 -2.377 -3.553 1.00 0.00 C ATOM 50 CD PRO A 3 -8.076 -2.841 -2.323 1.00 0.00 C ATOM 0 HA PRO A 3 -10.571 -4.793 -2.660 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -8.762 -4.073 -4.907 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.386 -3.492 -4.594 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -8.187 -1.874 -4.265 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -9.629 -1.671 -3.291 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.045 -3.090 -2.573 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.040 -2.059 -1.565 1.00 0.00 H new ATOM 58 N PRO A 4 -9.696 -6.789 -4.212 1.00 0.00 N ATOM 59 CA PRO A 4 -9.340 -8.166 -4.566 1.00 0.00 C ATOM 60 C PRO A 4 -7.862 -8.351 -4.950 1.00 0.00 C ATOM 61 O PRO A 4 -7.342 -7.697 -5.858 1.00 0.00 O ATOM 62 CB PRO A 4 -10.291 -8.558 -5.703 1.00 0.00 C ATOM 63 CG PRO A 4 -11.531 -7.718 -5.408 1.00 0.00 C ATOM 64 CD PRO A 4 -10.933 -6.413 -4.887 1.00 0.00 C ATOM 0 HA PRO A 4 -9.453 -8.817 -3.699 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -9.869 -8.328 -6.681 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -10.513 -9.625 -5.695 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -12.135 -7.559 -6.301 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -12.175 -8.193 -4.668 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -10.738 -5.718 -5.704 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -11.618 -5.915 -4.201 1.00 0.00 H new ATOM 72 N GLY A 5 -7.181 -9.251 -4.235 1.00 0.00 N ATOM 73 CA GLY A 5 -5.756 -9.563 -4.397 1.00 0.00 C ATOM 74 C GLY A 5 -4.773 -8.617 -3.695 1.00 0.00 C ATOM 75 O GLY A 5 -3.609 -8.986 -3.537 1.00 0.00 O ATOM 0 H GLY A 5 -7.622 -9.803 -3.500 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.582 -10.574 -4.028 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.525 -9.569 -5.462 1.00 0.00 H new ATOM 79 N TRP A 6 -5.200 -7.430 -3.248 1.00 0.00 N ATOM 80 CA TRP A 6 -4.340 -6.462 -2.554 1.00 0.00 C ATOM 81 C TRP A 6 -4.100 -6.791 -1.072 1.00 0.00 C ATOM 82 O TRP A 6 -5.027 -7.151 -0.338 1.00 0.00 O ATOM 83 CB TRP A 6 -4.889 -5.039 -2.688 1.00 0.00 C ATOM 84 CG TRP A 6 -4.898 -4.435 -4.059 1.00 0.00 C ATOM 85 CD1 TRP A 6 -5.894 -4.584 -4.960 1.00 0.00 C ATOM 86 CD2 TRP A 6 -3.812 -3.782 -4.788 1.00 0.00 C ATOM 87 NE1 TRP A 6 -5.566 -3.945 -6.137 1.00 0.00 N ATOM 88 CE2 TRP A 6 -4.276 -3.465 -6.101 1.00 0.00 C ATOM 89 CE3 TRP A 6 -2.489 -3.400 -4.470 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -3.474 -2.822 -7.051 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -1.681 -2.728 -5.410 1.00 0.00 C ATOM 92 CH2 TRP A 6 -2.169 -2.440 -6.698 1.00 0.00 C ATOM 0 H TRP A 6 -6.162 -7.111 -3.359 1.00 0.00 H new ATOM 0 HA TRP A 6 -3.372 -6.531 -3.051 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.911 -5.034 -2.310 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.305 -4.389 -2.036 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -6.812 -5.124 -4.784 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -6.197 -3.841 -6.931 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -2.091 -3.626 -3.492 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -3.853 -2.622 -8.042 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.678 -2.432 -5.139 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -1.542 -1.927 -7.413 1.00 0.00 H new ATOM 103 N GLU A 7 -2.862 -6.588 -0.623 1.00 0.00 N ATOM 104 CA GLU A 7 -2.405 -6.710 0.767 1.00 0.00 C ATOM 105 C GLU A 7 -1.223 -5.745 1.025 1.00 0.00 C ATOM 106 O GLU A 7 -0.511 -5.360 0.091 1.00 0.00 O ATOM 107 CB GLU A 7 -2.031 -8.183 1.037 1.00 0.00 C ATOM 108 CG GLU A 7 -1.747 -8.487 2.518 1.00 0.00 C ATOM 109 CD GLU A 7 -1.539 -9.989 2.824 1.00 0.00 C ATOM 110 OE1 GLU A 7 -1.619 -10.849 1.914 1.00 0.00 O ATOM 111 OE2 GLU A 7 -1.292 -10.322 4.009 1.00 0.00 O ATOM 0 H GLU A 7 -2.106 -6.319 -1.252 1.00 0.00 H new ATOM 0 HA GLU A 7 -3.199 -6.427 1.458 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.843 -8.824 0.693 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.151 -8.439 0.447 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.858 -7.937 2.827 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.576 -8.116 3.120 1.00 0.00 H new ATOM 118 N LYS A 8 -0.993 -5.336 2.281 1.00 0.00 N ATOM 119 CA LYS A 8 0.206 -4.565 2.666 1.00 0.00 C ATOM 120 C LYS A 8 1.508 -5.359 2.502 1.00 0.00 C ATOM 121 O LYS A 8 1.556 -6.569 2.748 1.00 0.00 O ATOM 122 CB LYS A 8 0.085 -3.996 4.088 1.00 0.00 C ATOM 123 CG LYS A 8 -0.832 -2.765 4.105 1.00 0.00 C ATOM 124 CD LYS A 8 -1.125 -2.258 5.525 1.00 0.00 C ATOM 125 CE LYS A 8 0.119 -1.648 6.186 1.00 0.00 C ATOM 126 NZ LYS A 8 -0.176 -1.177 7.565 1.00 0.00 N ATOM 0 H LYS A 8 -1.627 -5.527 3.057 1.00 0.00 H new ATOM 0 HA LYS A 8 0.258 -3.729 1.969 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.311 -4.759 4.758 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.072 -3.725 4.462 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.369 -1.965 3.527 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.772 -3.012 3.611 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.918 -1.511 5.487 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.493 -3.083 6.136 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.918 -2.389 6.216 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.481 -0.814 5.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.684 -0.770 7.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.921 -0.452 7.532 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.498 -1.979 8.144 1.00 0.00 H new ATOM 140 N ARG A 9 2.567 -4.649 2.117 1.00 0.00 N ATOM 141 CA ARG A 9 3.935 -5.149 1.885 1.00 0.00 C ATOM 142 C ARG A 9 4.959 -4.085 2.313 1.00 0.00 C ATOM 143 O ARG A 9 4.582 -2.949 2.607 1.00 0.00 O ATOM 144 CB ARG A 9 4.034 -5.573 0.402 1.00 0.00 C ATOM 145 CG ARG A 9 5.261 -6.436 0.074 1.00 0.00 C ATOM 146 CD ARG A 9 5.116 -7.097 -1.303 1.00 0.00 C ATOM 147 NE ARG A 9 6.310 -7.900 -1.633 1.00 0.00 N ATOM 148 CZ ARG A 9 6.700 -8.282 -2.836 1.00 0.00 C ATOM 149 NH1 ARG A 9 7.826 -8.921 -2.987 1.00 0.00 N ATOM 150 NH2 ARG A 9 5.997 -8.056 -3.909 1.00 0.00 N ATOM 0 H ARG A 9 2.496 -3.646 1.946 1.00 0.00 H new ATOM 0 HA ARG A 9 4.164 -6.025 2.492 1.00 0.00 H new ATOM 0 HB2 ARG A 9 3.133 -6.125 0.133 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.057 -4.678 -0.219 1.00 0.00 H new ATOM 0 HG2 ARG A 9 6.159 -5.819 0.092 1.00 0.00 H new ATOM 0 HG3 ARG A 9 5.385 -7.203 0.838 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.231 -7.733 -1.313 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.967 -6.331 -2.064 1.00 0.00 H new ATOM 0 HE ARG A 9 6.895 -8.190 -0.850 1.00 0.00 H new ATOM 0 HH11 ARG A 9 8.408 -9.127 -2.175 1.00 0.00 H new ATOM 0 HH12 ARG A 9 8.125 -9.215 -3.917 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.105 -7.565 -3.841 1.00 0.00 H new ATOM 0 HH22 ARG A 9 6.338 -8.370 -4.818 1.00 0.00 H new ATOM 164 N MET A 10 6.247 -4.425 2.381 1.00 0.00 N ATOM 165 CA MET A 10 7.275 -3.541 2.947 1.00 0.00 C ATOM 166 C MET A 10 8.671 -3.836 2.379 1.00 0.00 C ATOM 167 O MET A 10 9.081 -4.991 2.243 1.00 0.00 O ATOM 168 CB MET A 10 7.273 -3.676 4.483 1.00 0.00 C ATOM 169 CG MET A 10 8.150 -2.628 5.181 1.00 0.00 C ATOM 170 SD MET A 10 8.260 -2.793 6.984 1.00 0.00 S ATOM 171 CE MET A 10 9.374 -4.221 7.106 1.00 0.00 C ATOM 0 H MET A 10 6.609 -5.318 2.047 1.00 0.00 H new ATOM 0 HA MET A 10 7.033 -2.516 2.667 1.00 0.00 H new ATOM 0 HB2 MET A 10 6.250 -3.586 4.848 1.00 0.00 H new ATOM 0 HB3 MET A 10 7.622 -4.672 4.755 1.00 0.00 H new ATOM 0 HG2 MET A 10 9.156 -2.683 4.765 1.00 0.00 H new ATOM 0 HG3 MET A 10 7.762 -1.637 4.946 1.00 0.00 H new ATOM 0 HE1 MET A 10 8.929 -4.975 7.755 1.00 0.00 H new ATOM 0 HE2 MET A 10 9.533 -4.644 6.114 1.00 0.00 H new ATOM 0 HE3 MET A 10 10.330 -3.902 7.522 1.00 0.00 H new ATOM 181 N PHE A 11 9.391 -2.766 2.045 1.00 0.00 N ATOM 182 CA PHE A 11 10.772 -2.770 1.562 1.00 0.00 C ATOM 183 C PHE A 11 11.839 -3.081 2.628 1.00 0.00 C ATOM 184 O PHE A 11 11.595 -2.923 3.827 1.00 0.00 O ATOM 185 CB PHE A 11 11.051 -1.439 0.851 1.00 0.00 C ATOM 186 CG PHE A 11 10.319 -1.232 -0.460 1.00 0.00 C ATOM 187 CD1 PHE A 11 9.276 -0.289 -0.534 1.00 0.00 C ATOM 188 CD2 PHE A 11 10.691 -1.951 -1.613 1.00 0.00 C ATOM 189 CE1 PHE A 11 8.610 -0.062 -1.750 1.00 0.00 C ATOM 190 CE2 PHE A 11 10.021 -1.726 -2.829 1.00 0.00 C ATOM 191 CZ PHE A 11 8.982 -0.781 -2.899 1.00 0.00 C ATOM 0 H PHE A 11 9.007 -1.823 2.107 1.00 0.00 H new ATOM 0 HA PHE A 11 10.858 -3.603 0.865 1.00 0.00 H new ATOM 0 HB2 PHE A 11 10.788 -0.625 1.526 1.00 0.00 H new ATOM 0 HB3 PHE A 11 12.122 -1.365 0.664 1.00 0.00 H new ATOM 0 HD1 PHE A 11 8.987 0.262 0.348 1.00 0.00 H new ATOM 0 HD2 PHE A 11 11.491 -2.675 -1.563 1.00 0.00 H new ATOM 0 HE1 PHE A 11 7.813 0.665 -1.802 1.00 0.00 H new ATOM 0 HE2 PHE A 11 10.305 -2.280 -3.711 1.00 0.00 H new ATOM 0 HZ PHE A 11 8.471 -0.608 -3.834 1.00 0.00 H new ATOM 201 N ALA A 12 13.052 -3.459 2.206 1.00 0.00 N ATOM 202 CA ALA A 12 14.179 -3.749 3.105 1.00 0.00 C ATOM 203 C ALA A 12 14.646 -2.535 3.947 1.00 0.00 C ATOM 204 O ALA A 12 15.234 -2.708 5.017 1.00 0.00 O ATOM 205 CB ALA A 12 15.327 -4.304 2.252 1.00 0.00 C ATOM 0 H ALA A 12 13.282 -3.574 1.219 1.00 0.00 H new ATOM 0 HA ALA A 12 13.845 -4.480 3.842 1.00 0.00 H new ATOM 0 HB1 ALA A 12 16.180 -4.529 2.892 1.00 0.00 H new ATOM 0 HB2 ALA A 12 15.000 -5.214 1.750 1.00 0.00 H new ATOM 0 HB3 ALA A 12 15.618 -3.563 1.507 1.00 0.00 H new ATOM 211 N ASN A 13 14.359 -1.310 3.489 1.00 0.00 N ATOM 212 CA ASN A 13 14.588 -0.051 4.215 1.00 0.00 C ATOM 213 C ASN A 13 13.522 0.269 5.297 1.00 0.00 C ATOM 214 O ASN A 13 13.667 1.255 6.024 1.00 0.00 O ATOM 215 CB ASN A 13 14.726 1.099 3.190 1.00 0.00 C ATOM 216 CG ASN A 13 13.500 1.300 2.307 1.00 0.00 C ATOM 217 OD1 ASN A 13 12.418 0.818 2.625 1.00 0.00 O ATOM 218 ND2 ASN A 13 13.662 2.008 1.200 1.00 0.00 N ATOM 0 H ASN A 13 13.945 -1.161 2.569 1.00 0.00 H new ATOM 0 HA ASN A 13 15.513 -0.166 4.779 1.00 0.00 H new ATOM 0 HB2 ASN A 13 14.930 2.026 3.726 1.00 0.00 H new ATOM 0 HB3 ASN A 13 15.589 0.902 2.554 1.00 0.00 H new ATOM 0 HD21 ASN A 13 12.870 2.169 0.577 1.00 0.00 H new ATOM 0 HD22 ASN A 13 14.578 2.393 0.970 1.00 0.00 H new ATOM 224 N GLY A 14 12.456 -0.535 5.410 1.00 0.00 N ATOM 225 CA GLY A 14 11.352 -0.337 6.359 1.00 0.00 C ATOM 226 C GLY A 14 10.189 0.535 5.856 1.00 0.00 C ATOM 227 O GLY A 14 9.371 0.975 6.669 1.00 0.00 O ATOM 0 H GLY A 14 12.335 -1.364 4.828 1.00 0.00 H new ATOM 0 HA2 GLY A 14 10.956 -1.314 6.636 1.00 0.00 H new ATOM 0 HA3 GLY A 14 11.754 0.114 7.267 1.00 0.00 H new ATOM 231 N THR A 15 10.078 0.784 4.545 1.00 0.00 N ATOM 232 CA THR A 15 9.009 1.611 3.947 1.00 0.00 C ATOM 233 C THR A 15 7.875 0.689 3.490 1.00 0.00 C ATOM 234 O THR A 15 8.105 -0.291 2.780 1.00 0.00 O ATOM 235 CB THR A 15 9.560 2.386 2.736 1.00 0.00 C ATOM 236 OG1 THR A 15 10.428 3.401 3.194 1.00 0.00 O ATOM 237 CG2 THR A 15 8.490 3.064 1.877 1.00 0.00 C ATOM 0 H THR A 15 10.734 0.414 3.857 1.00 0.00 H new ATOM 0 HA THR A 15 8.640 2.324 4.684 1.00 0.00 H new ATOM 0 HB THR A 15 10.059 1.642 2.115 1.00 0.00 H new ATOM 0 HG1 THR A 15 10.784 3.897 2.428 1.00 0.00 H new ATOM 0 HG21 THR A 15 8.967 3.586 1.047 1.00 0.00 H new ATOM 0 HG22 THR A 15 7.806 2.311 1.487 1.00 0.00 H new ATOM 0 HG23 THR A 15 7.935 3.779 2.485 1.00 0.00 H new ATOM 245 N VAL A 16 6.639 1.017 3.877 1.00 0.00 N ATOM 246 CA VAL A 16 5.428 0.208 3.629 1.00 0.00 C ATOM 247 C VAL A 16 4.729 0.696 2.353 1.00 0.00 C ATOM 248 O VAL A 16 4.708 1.893 2.051 1.00 0.00 O ATOM 249 CB VAL A 16 4.474 0.303 4.841 1.00 0.00 C ATOM 250 CG1 VAL A 16 3.079 -0.291 4.606 1.00 0.00 C ATOM 251 CG2 VAL A 16 5.064 -0.427 6.054 1.00 0.00 C ATOM 0 H VAL A 16 6.441 1.878 4.387 1.00 0.00 H new ATOM 0 HA VAL A 16 5.713 -0.835 3.493 1.00 0.00 H new ATOM 0 HB VAL A 16 4.366 1.374 5.011 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.479 -0.180 5.509 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.595 0.233 3.782 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.171 -1.349 4.360 1.00 0.00 H new ATOM 0 HG21 VAL A 16 4.376 -0.348 6.896 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.216 -1.478 5.808 1.00 0.00 H new ATOM 0 HG23 VAL A 16 6.019 0.025 6.322 1.00 0.00 H new ATOM 261 N TYR A 17 4.132 -0.242 1.617 1.00 0.00 N ATOM 262 CA TYR A 17 3.356 -0.009 0.395 1.00 0.00 C ATOM 263 C TYR A 17 2.264 -1.092 0.258 1.00 0.00 C ATOM 264 O TYR A 17 2.129 -1.981 1.104 1.00 0.00 O ATOM 265 CB TYR A 17 4.322 -0.003 -0.807 1.00 0.00 C ATOM 266 CG TYR A 17 5.012 -1.317 -1.146 1.00 0.00 C ATOM 267 CD1 TYR A 17 6.146 -1.733 -0.421 1.00 0.00 C ATOM 268 CD2 TYR A 17 4.571 -2.078 -2.248 1.00 0.00 C ATOM 269 CE1 TYR A 17 6.862 -2.879 -0.821 1.00 0.00 C ATOM 270 CE2 TYR A 17 5.273 -3.234 -2.641 1.00 0.00 C ATOM 271 CZ TYR A 17 6.438 -3.619 -1.944 1.00 0.00 C ATOM 272 OH TYR A 17 7.156 -4.693 -2.368 1.00 0.00 O ATOM 0 H TYR A 17 4.177 -1.230 1.866 1.00 0.00 H new ATOM 0 HA TYR A 17 2.851 0.956 0.434 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.767 0.325 -1.686 1.00 0.00 H new ATOM 0 HB3 TYR A 17 5.092 0.745 -0.619 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.468 -1.172 0.444 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.690 -1.773 -2.794 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.735 -3.191 -0.267 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.921 -3.824 -3.474 1.00 0.00 H new ATOM 0 HH TYR A 17 6.722 -5.087 -3.153 1.00 0.00 H new ATOM 282 N TYR A 18 1.466 -1.018 -0.808 1.00 0.00 N ATOM 283 CA TYR A 18 0.389 -1.959 -1.126 1.00 0.00 C ATOM 284 C TYR A 18 0.755 -2.786 -2.364 1.00 0.00 C ATOM 285 O TYR A 18 1.270 -2.250 -3.350 1.00 0.00 O ATOM 286 CB TYR A 18 -0.921 -1.185 -1.334 1.00 0.00 C ATOM 287 CG TYR A 18 -1.322 -0.340 -0.136 1.00 0.00 C ATOM 288 CD1 TYR A 18 -1.024 1.037 -0.110 1.00 0.00 C ATOM 289 CD2 TYR A 18 -1.961 -0.939 0.967 1.00 0.00 C ATOM 290 CE1 TYR A 18 -1.366 1.815 1.012 1.00 0.00 C ATOM 291 CE2 TYR A 18 -2.312 -0.163 2.090 1.00 0.00 C ATOM 292 CZ TYR A 18 -2.016 1.218 2.114 1.00 0.00 C ATOM 293 OH TYR A 18 -2.354 1.976 3.191 1.00 0.00 O ATOM 0 H TYR A 18 1.555 -0.274 -1.500 1.00 0.00 H new ATOM 0 HA TYR A 18 0.251 -2.652 -0.296 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -0.818 -0.539 -2.206 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.721 -1.892 -1.554 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -0.531 1.497 -0.954 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -2.183 -1.996 0.952 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -1.131 2.869 1.030 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.807 -0.624 2.932 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.795 1.414 3.861 1.00 0.00 H new ATOM 303 N PHE A 19 0.479 -4.091 -2.326 1.00 0.00 N ATOM 304 CA PHE A 19 0.859 -5.049 -3.365 1.00 0.00 C ATOM 305 C PHE A 19 -0.254 -6.046 -3.708 1.00 0.00 C ATOM 306 O PHE A 19 -0.881 -6.607 -2.807 1.00 0.00 O ATOM 307 CB PHE A 19 2.163 -5.745 -2.964 1.00 0.00 C ATOM 308 CG PHE A 19 2.594 -6.808 -3.949 1.00 0.00 C ATOM 309 CD1 PHE A 19 3.151 -6.388 -5.167 1.00 0.00 C ATOM 310 CD2 PHE A 19 2.405 -8.182 -3.699 1.00 0.00 C ATOM 311 CE1 PHE A 19 3.511 -7.326 -6.143 1.00 0.00 C ATOM 312 CE2 PHE A 19 2.793 -9.125 -4.668 1.00 0.00 C ATOM 313 CZ PHE A 19 3.341 -8.699 -5.893 1.00 0.00 C ATOM 0 H PHE A 19 -0.028 -4.521 -1.552 1.00 0.00 H new ATOM 0 HA PHE A 19 1.025 -4.494 -4.288 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.953 -5.000 -2.874 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.039 -6.198 -1.980 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.303 -5.335 -5.353 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.965 -8.509 -2.769 1.00 0.00 H new ATOM 0 HE1 PHE A 19 3.919 -6.995 -7.087 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.670 -10.180 -4.472 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.630 -9.425 -6.639 1.00 0.00 H new ATOM 323 N ASN A 20 -0.505 -6.277 -4.997 1.00 0.00 N ATOM 324 CA ASN A 20 -1.494 -7.240 -5.471 1.00 0.00 C ATOM 325 C ASN A 20 -0.828 -8.587 -5.799 1.00 0.00 C ATOM 326 O ASN A 20 -0.039 -8.685 -6.740 1.00 0.00 O ATOM 327 CB ASN A 20 -2.236 -6.647 -6.675 1.00 0.00 C ATOM 328 CG ASN A 20 -3.494 -7.441 -6.970 1.00 0.00 C ATOM 329 OD1 ASN A 20 -3.467 -8.652 -7.132 1.00 0.00 O ATOM 330 ND2 ASN A 20 -4.631 -6.796 -7.051 1.00 0.00 N ATOM 0 H ASN A 20 -0.018 -5.792 -5.751 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.224 -7.439 -4.686 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.494 -5.607 -6.474 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.584 -6.650 -7.549 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -5.493 -7.304 -7.249 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.655 -5.785 -6.916 1.00 0.00 H new ATOM 337 N HIS A 21 -1.170 -9.641 -5.055 1.00 0.00 N ATOM 338 CA HIS A 21 -0.567 -10.972 -5.232 1.00 0.00 C ATOM 339 C HIS A 21 -1.066 -11.704 -6.495 1.00 0.00 C ATOM 340 O HIS A 21 -0.365 -12.572 -7.022 1.00 0.00 O ATOM 341 CB HIS A 21 -0.777 -11.797 -3.948 1.00 0.00 C ATOM 342 CG HIS A 21 -2.041 -12.631 -3.910 1.00 0.00 C ATOM 343 ND1 HIS A 21 -2.181 -13.915 -4.450 1.00 0.00 N ATOM 344 CD2 HIS A 21 -3.200 -12.302 -3.270 1.00 0.00 C ATOM 345 CE1 HIS A 21 -3.425 -14.318 -4.140 1.00 0.00 C ATOM 346 NE2 HIS A 21 -4.060 -13.367 -3.432 1.00 0.00 N ATOM 0 H HIS A 21 -1.870 -9.601 -4.314 1.00 0.00 H new ATOM 0 HA HIS A 21 0.502 -10.842 -5.398 1.00 0.00 H new ATOM 0 HB2 HIS A 21 0.079 -12.459 -3.818 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -0.785 -11.116 -3.097 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -3.404 -11.384 -2.739 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -3.853 -15.269 -4.419 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -5.014 -13.424 -3.076 1.00 0.00 H new ATOM 354 N ILE A 22 -2.253 -11.345 -7.002 1.00 0.00 N ATOM 355 CA ILE A 22 -2.899 -11.952 -8.175 1.00 0.00 C ATOM 356 C ILE A 22 -2.345 -11.360 -9.482 1.00 0.00 C ATOM 357 O ILE A 22 -2.108 -12.086 -10.451 1.00 0.00 O ATOM 358 CB ILE A 22 -4.435 -11.740 -8.083 1.00 0.00 C ATOM 359 CG1 ILE A 22 -4.984 -12.268 -6.732 1.00 0.00 C ATOM 360 CG2 ILE A 22 -5.144 -12.421 -9.268 1.00 0.00 C ATOM 361 CD1 ILE A 22 -6.504 -12.164 -6.555 1.00 0.00 C ATOM 0 H ILE A 22 -2.811 -10.596 -6.592 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.683 -13.020 -8.183 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.638 -10.670 -8.132 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.693 -13.313 -6.624 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.502 -11.718 -5.923 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.220 -12.263 -9.188 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -4.783 -11.993 -10.203 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -4.932 -13.490 -9.253 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.785 -12.559 -5.579 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.808 -11.119 -6.624 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -7.001 -12.739 -7.336 1.00 0.00 H new ATOM 373 N THR A 23 -2.113 -10.044 -9.498 1.00 0.00 N ATOM 374 CA THR A 23 -1.759 -9.247 -10.692 1.00 0.00 C ATOM 375 C THR A 23 -0.329 -8.706 -10.740 1.00 0.00 C ATOM 376 O THR A 23 0.097 -8.176 -11.769 1.00 0.00 O ATOM 377 CB THR A 23 -2.781 -8.123 -10.929 1.00 0.00 C ATOM 378 OG1 THR A 23 -2.519 -7.057 -10.046 1.00 0.00 O ATOM 379 CG2 THR A 23 -4.241 -8.517 -10.706 1.00 0.00 C ATOM 0 H THR A 23 -2.167 -9.477 -8.652 1.00 0.00 H new ATOM 0 HA THR A 23 -1.799 -9.965 -11.511 1.00 0.00 H new ATOM 0 HB THR A 23 -2.663 -7.860 -11.980 1.00 0.00 H new ATOM 0 HG1 THR A 23 -3.169 -6.339 -10.198 1.00 0.00 H new ATOM 0 HG21 THR A 23 -4.883 -7.657 -10.898 1.00 0.00 H new ATOM 0 HG22 THR A 23 -4.507 -9.327 -11.385 1.00 0.00 H new ATOM 0 HG23 THR A 23 -4.375 -8.848 -9.676 1.00 0.00 H new ATOM 387 N ASN A 24 0.421 -8.838 -9.640 1.00 0.00 N ATOM 388 CA ASN A 24 1.749 -8.255 -9.410 1.00 0.00 C ATOM 389 C ASN A 24 1.801 -6.708 -9.461 1.00 0.00 C ATOM 390 O ASN A 24 2.889 -6.127 -9.516 1.00 0.00 O ATOM 391 CB ASN A 24 2.816 -8.955 -10.278 1.00 0.00 C ATOM 392 CG ASN A 24 2.876 -10.454 -10.037 1.00 0.00 C ATOM 393 OD1 ASN A 24 3.203 -10.924 -8.956 1.00 0.00 O ATOM 394 ND2 ASN A 24 2.608 -11.258 -11.044 1.00 0.00 N ATOM 0 H ASN A 24 0.100 -9.385 -8.841 1.00 0.00 H new ATOM 0 HA ASN A 24 1.997 -8.460 -8.369 1.00 0.00 H new ATOM 0 HB2 ASN A 24 2.602 -8.769 -11.330 1.00 0.00 H new ATOM 0 HB3 ASN A 24 3.792 -8.518 -10.069 1.00 0.00 H new ATOM 0 HD21 ASN A 24 2.673 -12.268 -10.921 1.00 0.00 H new ATOM 0 HD22 ASN A 24 2.335 -10.871 -11.947 1.00 0.00 H new ATOM 401 N ALA A 25 0.649 -6.023 -9.430 1.00 0.00 N ATOM 402 CA ALA A 25 0.577 -4.564 -9.314 1.00 0.00 C ATOM 403 C ALA A 25 1.070 -4.060 -7.938 1.00 0.00 C ATOM 404 O ALA A 25 0.989 -4.772 -6.934 1.00 0.00 O ATOM 405 CB ALA A 25 -0.860 -4.115 -9.608 1.00 0.00 C ATOM 0 H ALA A 25 -0.265 -6.472 -9.485 1.00 0.00 H new ATOM 0 HA ALA A 25 1.250 -4.118 -10.046 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -0.926 -3.030 -9.525 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -1.137 -4.419 -10.617 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.539 -4.576 -8.891 1.00 0.00 H new ATOM 411 N SER A 26 1.555 -2.816 -7.881 1.00 0.00 N ATOM 412 CA SER A 26 2.098 -2.180 -6.668 1.00 0.00 C ATOM 413 C SER A 26 1.789 -0.679 -6.611 1.00 0.00 C ATOM 414 O SER A 26 1.838 0.001 -7.640 1.00 0.00 O ATOM 415 CB SER A 26 3.613 -2.411 -6.561 1.00 0.00 C ATOM 416 OG SER A 26 4.312 -1.927 -7.700 1.00 0.00 O ATOM 0 H SER A 26 1.583 -2.204 -8.697 1.00 0.00 H new ATOM 0 HA SER A 26 1.604 -2.651 -5.818 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.992 -1.916 -5.667 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.809 -3.477 -6.443 1.00 0.00 H new ATOM 0 HG SER A 26 5.272 -2.093 -7.590 1.00 0.00 H new ATOM 422 N GLN A 27 1.517 -0.145 -5.416 1.00 0.00 N ATOM 423 CA GLN A 27 1.221 1.278 -5.187 1.00 0.00 C ATOM 424 C GLN A 27 1.622 1.755 -3.783 1.00 0.00 C ATOM 425 O GLN A 27 1.524 1.013 -2.806 1.00 0.00 O ATOM 426 CB GLN A 27 -0.284 1.553 -5.411 1.00 0.00 C ATOM 427 CG GLN A 27 -0.591 2.325 -6.703 1.00 0.00 C ATOM 428 CD GLN A 27 -0.076 3.768 -6.714 1.00 0.00 C ATOM 429 OE1 GLN A 27 0.461 4.297 -5.747 1.00 0.00 O ATOM 430 NE2 GLN A 27 -0.218 4.471 -7.818 1.00 0.00 N ATOM 0 H GLN A 27 1.495 -0.700 -4.560 1.00 0.00 H new ATOM 0 HA GLN A 27 1.819 1.838 -5.905 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.818 0.603 -5.432 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.670 2.117 -4.562 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.153 1.789 -7.545 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -1.670 2.336 -6.858 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -0.662 4.053 -8.636 1.00 0.00 H new ATOM 0 HE22 GLN A 27 0.116 5.434 -7.856 1.00 0.00 H new ATOM 439 N PHE A 28 2.039 3.018 -3.678 1.00 0.00 N ATOM 440 CA PHE A 28 2.254 3.714 -2.406 1.00 0.00 C ATOM 441 C PHE A 28 0.979 4.294 -1.771 1.00 0.00 C ATOM 442 O PHE A 28 0.858 4.373 -0.548 1.00 0.00 O ATOM 443 CB PHE A 28 3.355 4.774 -2.557 1.00 0.00 C ATOM 444 CG PHE A 28 4.754 4.204 -2.716 1.00 0.00 C ATOM 445 CD1 PHE A 28 5.322 4.082 -4.000 1.00 0.00 C ATOM 446 CD2 PHE A 28 5.496 3.807 -1.586 1.00 0.00 C ATOM 447 CE1 PHE A 28 6.623 3.571 -4.155 1.00 0.00 C ATOM 448 CE2 PHE A 28 6.799 3.301 -1.742 1.00 0.00 C ATOM 449 CZ PHE A 28 7.364 3.183 -3.025 1.00 0.00 C ATOM 0 H PHE A 28 2.241 3.599 -4.492 1.00 0.00 H new ATOM 0 HA PHE A 28 2.586 2.955 -1.697 1.00 0.00 H new ATOM 0 HB2 PHE A 28 3.128 5.396 -3.423 1.00 0.00 H new ATOM 0 HB3 PHE A 28 3.338 5.426 -1.683 1.00 0.00 H new ATOM 0 HD1 PHE A 28 4.755 4.382 -4.869 1.00 0.00 H new ATOM 0 HD2 PHE A 28 5.064 3.891 -0.600 1.00 0.00 H new ATOM 0 HE1 PHE A 28 7.053 3.477 -5.141 1.00 0.00 H new ATOM 0 HE2 PHE A 28 7.368 3.002 -0.874 1.00 0.00 H new ATOM 0 HZ PHE A 28 8.365 2.795 -3.142 1.00 0.00 H new ATOM 459 N GLU A 29 0.013 4.679 -2.612 1.00 0.00 N ATOM 460 CA GLU A 29 -1.338 5.108 -2.219 1.00 0.00 C ATOM 461 C GLU A 29 -2.275 3.906 -2.000 1.00 0.00 C ATOM 462 O GLU A 29 -2.156 2.892 -2.692 1.00 0.00 O ATOM 463 CB GLU A 29 -1.873 6.078 -3.293 1.00 0.00 C ATOM 464 CG GLU A 29 -3.368 6.458 -3.261 1.00 0.00 C ATOM 465 CD GLU A 29 -3.871 7.148 -1.974 1.00 0.00 C ATOM 466 OE1 GLU A 29 -3.204 7.089 -0.913 1.00 0.00 O ATOM 467 OE2 GLU A 29 -4.970 7.754 -2.014 1.00 0.00 O ATOM 0 H GLU A 29 0.153 4.702 -3.622 1.00 0.00 H new ATOM 0 HA GLU A 29 -1.295 5.626 -1.261 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -1.295 7.000 -3.225 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -1.663 5.641 -4.269 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -3.572 7.117 -4.105 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -3.955 5.552 -3.415 1.00 0.00 H new ATOM 474 N ARG A 30 -3.231 4.010 -1.064 1.00 0.00 N ATOM 475 CA ARG A 30 -4.201 2.937 -0.785 1.00 0.00 C ATOM 476 C ARG A 30 -5.053 2.622 -2.038 1.00 0.00 C ATOM 477 O ARG A 30 -5.721 3.530 -2.546 1.00 0.00 O ATOM 478 CB ARG A 30 -5.021 3.281 0.474 1.00 0.00 C ATOM 479 CG ARG A 30 -6.068 2.211 0.842 1.00 0.00 C ATOM 480 CD ARG A 30 -7.458 2.507 0.257 1.00 0.00 C ATOM 481 NE ARG A 30 -8.172 1.278 -0.131 1.00 0.00 N ATOM 482 CZ ARG A 30 -9.028 0.568 0.580 1.00 0.00 C ATOM 483 NH1 ARG A 30 -9.691 -0.399 0.016 1.00 0.00 N ATOM 484 NH2 ARG A 30 -9.242 0.790 1.846 1.00 0.00 N ATOM 0 H ARG A 30 -3.354 4.837 -0.480 1.00 0.00 H new ATOM 0 HA ARG A 30 -3.675 2.009 -0.559 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -4.340 3.415 1.315 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -5.527 4.234 0.318 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -5.728 1.239 0.484 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.143 2.142 1.927 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -8.051 3.053 0.991 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -7.354 3.155 -0.613 1.00 0.00 H new ATOM 0 HE ARG A 30 -7.980 0.931 -1.071 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -9.548 -0.606 -0.972 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -10.353 -0.950 0.562 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -8.739 1.537 2.325 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -9.913 0.217 2.358 1.00 0.00 H new ATOM 498 N PRO A 31 -5.036 1.380 -2.565 1.00 0.00 N ATOM 499 CA PRO A 31 -5.648 1.028 -3.850 1.00 0.00 C ATOM 500 C PRO A 31 -7.183 0.998 -3.810 1.00 0.00 C ATOM 501 O PRO A 31 -7.785 0.538 -2.836 1.00 0.00 O ATOM 502 CB PRO A 31 -5.069 -0.346 -4.218 1.00 0.00 C ATOM 503 CG PRO A 31 -4.749 -0.958 -2.856 1.00 0.00 C ATOM 504 CD PRO A 31 -4.274 0.249 -2.061 1.00 0.00 C ATOM 0 HA PRO A 31 -5.417 1.788 -4.597 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -5.786 -0.950 -4.774 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -4.178 -0.256 -4.840 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -5.625 -1.424 -2.404 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -3.980 -1.727 -2.926 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -4.445 0.106 -0.994 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -3.204 0.408 -2.194 1.00 0.00 H new