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 Set 1.1: A 13 ASN : amide:sc= 0.601 K(o=1.5,f=-7.5!) USER MOD Set 1.2: A 15 THR OG1 : rot 79:sc= 0.873 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 MET CE :methyl 175:sc=-0.00276 (180deg=-0.0431) 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= 0.995 K(o=1,f=-7.1!) USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=-0.32) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0.103 X(o=0.1,f=0) USER MOD ----------------------------------------------------------------- ATOM 25 N LEU A 2 -9.103 -4.198 1.912 1.00 0.00 N ATOM 26 CA LEU A 2 -8.494 -3.897 0.604 1.00 0.00 C ATOM 27 C LEU A 2 -9.256 -4.582 -0.559 1.00 0.00 C ATOM 28 O LEU A 2 -10.007 -5.533 -0.307 1.00 0.00 O ATOM 29 CB LEU A 2 -7.012 -4.330 0.646 1.00 0.00 C ATOM 30 CG LEU A 2 -6.116 -3.511 1.595 1.00 0.00 C ATOM 31 CD1 LEU A 2 -4.771 -4.214 1.780 1.00 0.00 C ATOM 32 CD2 LEU A 2 -5.833 -2.116 1.038 1.00 0.00 C ATOM 0 HA LEU A 2 -8.557 -2.826 0.414 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -6.965 -5.378 0.942 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -6.602 -4.264 -0.362 1.00 0.00 H new ATOM 0 HG LEU A 2 -6.649 -3.424 2.542 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -4.144 -3.628 2.452 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -4.934 -5.204 2.206 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -4.275 -4.311 0.814 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -5.198 -1.568 1.734 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -5.326 -2.204 0.077 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -6.773 -1.580 0.905 1.00 0.00 H new ATOM 44 N PRO A 3 -9.088 -4.134 -1.822 1.00 0.00 N ATOM 45 CA PRO A 3 -9.746 -4.738 -2.988 1.00 0.00 C ATOM 46 C PRO A 3 -9.191 -6.143 -3.327 1.00 0.00 C ATOM 47 O PRO A 3 -8.175 -6.558 -2.755 1.00 0.00 O ATOM 48 CB PRO A 3 -9.554 -3.745 -4.147 1.00 0.00 C ATOM 49 CG PRO A 3 -8.993 -2.477 -3.507 1.00 0.00 C ATOM 50 CD PRO A 3 -8.298 -2.991 -2.255 1.00 0.00 C ATOM 0 HA PRO A 3 -10.803 -4.907 -2.785 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -8.869 -4.143 -4.896 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.498 -3.545 -4.653 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -8.297 -1.966 -4.172 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -9.783 -1.766 -3.265 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.269 -3.281 -2.467 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.260 -2.223 -1.482 1.00 0.00 H new ATOM 58 N PRO A 4 -9.805 -6.888 -4.271 1.00 0.00 N ATOM 59 CA PRO A 4 -9.407 -8.258 -4.609 1.00 0.00 C ATOM 60 C PRO A 4 -7.914 -8.414 -4.956 1.00 0.00 C ATOM 61 O PRO A 4 -7.385 -7.750 -5.852 1.00 0.00 O ATOM 62 CB PRO A 4 -10.317 -8.678 -5.769 1.00 0.00 C ATOM 63 CG PRO A 4 -11.581 -7.860 -5.520 1.00 0.00 C ATOM 64 CD PRO A 4 -11.026 -6.540 -4.988 1.00 0.00 C ATOM 0 HA PRO A 4 -9.527 -8.905 -3.740 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -9.871 -8.449 -6.737 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -10.519 -9.749 -5.757 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -12.158 -7.718 -6.434 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -12.240 -8.342 -4.798 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -10.818 -5.846 -5.802 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -11.742 -6.051 -4.328 1.00 0.00 H new ATOM 72 N GLY A 5 -7.236 -9.311 -4.233 1.00 0.00 N ATOM 73 CA GLY A 5 -5.813 -9.633 -4.395 1.00 0.00 C ATOM 74 C GLY A 5 -4.821 -8.695 -3.696 1.00 0.00 C ATOM 75 O GLY A 5 -3.648 -9.053 -3.579 1.00 0.00 O ATOM 0 H GLY A 5 -7.679 -9.853 -3.491 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.647 -10.645 -4.025 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.583 -9.642 -5.460 1.00 0.00 H new ATOM 79 N TRP A 6 -5.248 -7.523 -3.212 1.00 0.00 N ATOM 80 CA TRP A 6 -4.378 -6.554 -2.533 1.00 0.00 C ATOM 81 C TRP A 6 -4.037 -6.911 -1.076 1.00 0.00 C ATOM 82 O TRP A 6 -4.895 -7.353 -0.308 1.00 0.00 O ATOM 83 CB TRP A 6 -4.975 -5.147 -2.609 1.00 0.00 C ATOM 84 CG TRP A 6 -4.986 -4.496 -3.958 1.00 0.00 C ATOM 85 CD1 TRP A 6 -5.973 -4.620 -4.872 1.00 0.00 C ATOM 86 CD2 TRP A 6 -3.893 -3.825 -4.660 1.00 0.00 C ATOM 87 NE1 TRP A 6 -5.634 -3.948 -6.027 1.00 0.00 N ATOM 88 CE2 TRP A 6 -4.340 -3.485 -5.973 1.00 0.00 C ATOM 89 CE3 TRP A 6 -2.573 -3.457 -4.318 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -3.516 -2.846 -6.907 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -1.741 -2.794 -5.242 1.00 0.00 C ATOM 92 CH2 TRP A 6 -2.206 -2.492 -6.536 1.00 0.00 C ATOM 0 H TRP A 6 -6.218 -7.217 -3.281 1.00 0.00 H new ATOM 0 HA TRP A 6 -3.432 -6.588 -3.074 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -6.001 -5.192 -2.244 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.421 -4.504 -1.925 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -6.893 -5.166 -4.720 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -6.262 -3.812 -6.819 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -2.195 -3.687 -3.333 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -3.881 -2.628 -7.900 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.738 -2.515 -4.955 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -1.560 -1.991 -7.241 1.00 0.00 H new ATOM 103 N GLU A 7 -2.796 -6.639 -0.676 1.00 0.00 N ATOM 104 CA GLU A 7 -2.276 -6.731 0.695 1.00 0.00 C ATOM 105 C GLU A 7 -1.210 -5.657 0.979 1.00 0.00 C ATOM 106 O GLU A 7 -0.627 -5.079 0.056 1.00 0.00 O ATOM 107 CB GLU A 7 -1.693 -8.138 0.964 1.00 0.00 C ATOM 108 CG GLU A 7 -2.622 -9.066 1.762 1.00 0.00 C ATOM 109 CD GLU A 7 -2.936 -8.580 3.194 1.00 0.00 C ATOM 110 OE1 GLU A 7 -3.682 -9.282 3.917 1.00 0.00 O ATOM 111 OE2 GLU A 7 -2.471 -7.496 3.624 1.00 0.00 O ATOM 0 H GLU A 7 -2.082 -6.330 -1.336 1.00 0.00 H new ATOM 0 HA GLU A 7 -3.115 -6.556 1.369 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -1.460 -8.610 0.010 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.753 -8.031 1.505 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -3.559 -9.178 1.216 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.166 -10.054 1.819 1.00 0.00 H new ATOM 118 N LYS A 8 -0.930 -5.403 2.263 1.00 0.00 N ATOM 119 CA LYS A 8 0.207 -4.572 2.696 1.00 0.00 C ATOM 120 C LYS A 8 1.545 -5.292 2.534 1.00 0.00 C ATOM 121 O LYS A 8 1.643 -6.512 2.705 1.00 0.00 O ATOM 122 CB LYS A 8 0.021 -4.033 4.122 1.00 0.00 C ATOM 123 CG LYS A 8 -0.912 -2.815 4.107 1.00 0.00 C ATOM 124 CD LYS A 8 -1.170 -2.238 5.507 1.00 0.00 C ATOM 125 CE LYS A 8 0.074 -1.533 6.068 1.00 0.00 C ATOM 126 NZ LYS A 8 -0.186 -0.968 7.418 1.00 0.00 N ATOM 0 H LYS A 8 -1.486 -5.768 3.036 1.00 0.00 H new ATOM 0 HA LYS A 8 0.229 -3.710 2.030 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.394 -4.811 4.762 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.987 -3.756 4.543 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.478 -2.040 3.475 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.863 -3.099 3.656 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.000 -1.532 5.463 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.469 -3.040 6.182 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.902 -2.240 6.121 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.379 -0.735 5.390 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.673 -0.499 7.769 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.960 -0.276 7.361 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.453 -1.734 8.069 1.00 0.00 H new ATOM 140 N ARG A 9 2.576 -4.524 2.194 1.00 0.00 N ATOM 141 CA ARG A 9 3.950 -4.968 1.893 1.00 0.00 C ATOM 142 C ARG A 9 4.964 -3.941 2.420 1.00 0.00 C ATOM 143 O ARG A 9 4.586 -2.827 2.789 1.00 0.00 O ATOM 144 CB ARG A 9 4.060 -5.170 0.365 1.00 0.00 C ATOM 145 CG ARG A 9 4.956 -6.348 -0.062 1.00 0.00 C ATOM 146 CD ARG A 9 4.226 -7.701 -0.138 1.00 0.00 C ATOM 147 NE ARG A 9 3.509 -8.031 1.108 1.00 0.00 N ATOM 148 CZ ARG A 9 3.627 -9.091 1.885 1.00 0.00 C ATOM 149 NH1 ARG A 9 4.461 -10.063 1.647 1.00 0.00 N ATOM 150 NH2 ARG A 9 2.880 -9.172 2.945 1.00 0.00 N ATOM 0 H ARG A 9 2.477 -3.512 2.114 1.00 0.00 H new ATOM 0 HA ARG A 9 4.175 -5.912 2.390 1.00 0.00 H new ATOM 0 HB2 ARG A 9 3.060 -5.325 -0.041 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.447 -4.255 -0.083 1.00 0.00 H new ATOM 0 HG2 ARG A 9 5.388 -6.126 -1.038 1.00 0.00 H new ATOM 0 HG3 ARG A 9 5.784 -6.434 0.642 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.517 -7.681 -0.966 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.949 -8.487 -0.356 1.00 0.00 H new ATOM 0 HE ARG A 9 2.823 -7.340 1.413 1.00 0.00 H new ATOM 0 HH11 ARG A 9 5.065 -10.028 0.825 1.00 0.00 H new ATOM 0 HH12 ARG A 9 4.511 -10.860 2.282 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.220 -8.425 3.162 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.954 -9.982 3.560 1.00 0.00 H new ATOM 164 N MET A 10 6.250 -4.295 2.466 1.00 0.00 N ATOM 165 CA MET A 10 7.295 -3.445 3.056 1.00 0.00 C ATOM 166 C MET A 10 8.687 -3.736 2.469 1.00 0.00 C ATOM 167 O MET A 10 9.085 -4.892 2.304 1.00 0.00 O ATOM 168 CB MET A 10 7.296 -3.619 4.590 1.00 0.00 C ATOM 169 CG MET A 10 8.227 -2.639 5.321 1.00 0.00 C ATOM 170 SD MET A 10 8.526 -3.019 7.072 1.00 0.00 S ATOM 171 CE MET A 10 6.899 -2.669 7.793 1.00 0.00 C ATOM 0 H MET A 10 6.600 -5.179 2.096 1.00 0.00 H new ATOM 0 HA MET A 10 7.066 -2.409 2.808 1.00 0.00 H new ATOM 0 HB2 MET A 10 6.280 -3.488 4.963 1.00 0.00 H new ATOM 0 HB3 MET A 10 7.595 -4.639 4.831 1.00 0.00 H new ATOM 0 HG2 MET A 10 9.185 -2.617 4.802 1.00 0.00 H new ATOM 0 HG3 MET A 10 7.802 -1.638 5.250 1.00 0.00 H new ATOM 0 HE1 MET A 10 6.903 -2.941 8.848 1.00 0.00 H new ATOM 0 HE2 MET A 10 6.678 -1.606 7.693 1.00 0.00 H new ATOM 0 HE3 MET A 10 6.138 -3.249 7.271 1.00 0.00 H new ATOM 181 N PHE A 11 9.424 -2.668 2.157 1.00 0.00 N ATOM 182 CA PHE A 11 10.817 -2.681 1.703 1.00 0.00 C ATOM 183 C PHE A 11 11.861 -3.002 2.787 1.00 0.00 C ATOM 184 O PHE A 11 11.608 -2.808 3.979 1.00 0.00 O ATOM 185 CB PHE A 11 11.137 -1.354 0.995 1.00 0.00 C ATOM 186 CG PHE A 11 10.440 -1.150 -0.336 1.00 0.00 C ATOM 187 CD1 PHE A 11 10.859 -1.857 -1.480 1.00 0.00 C ATOM 188 CD2 PHE A 11 9.376 -0.234 -0.438 1.00 0.00 C ATOM 189 CE1 PHE A 11 10.220 -1.643 -2.716 1.00 0.00 C ATOM 190 CE2 PHE A 11 8.745 -0.012 -1.672 1.00 0.00 C ATOM 191 CZ PHE A 11 9.166 -0.717 -2.813 1.00 0.00 C ATOM 0 H PHE A 11 9.047 -1.722 2.217 1.00 0.00 H new ATOM 0 HA PHE A 11 10.898 -3.515 1.006 1.00 0.00 H new ATOM 0 HB2 PHE A 11 10.867 -0.532 1.658 1.00 0.00 H new ATOM 0 HB3 PHE A 11 12.214 -1.295 0.836 1.00 0.00 H new ATOM 0 HD1 PHE A 11 11.672 -2.564 -1.409 1.00 0.00 H new ATOM 0 HD2 PHE A 11 9.043 0.301 0.439 1.00 0.00 H new ATOM 0 HE1 PHE A 11 10.539 -2.190 -3.590 1.00 0.00 H new ATOM 0 HE2 PHE A 11 7.936 0.700 -1.745 1.00 0.00 H new ATOM 0 HZ PHE A 11 8.681 -0.548 -3.763 1.00 0.00 H new ATOM 201 N ALA A 12 13.069 -3.414 2.388 1.00 0.00 N ATOM 202 CA ALA A 12 14.180 -3.704 3.307 1.00 0.00 C ATOM 203 C ALA A 12 14.643 -2.482 4.141 1.00 0.00 C ATOM 204 O ALA A 12 15.217 -2.650 5.220 1.00 0.00 O ATOM 205 CB ALA A 12 15.335 -4.278 2.478 1.00 0.00 C ATOM 0 H ALA A 12 13.308 -3.558 1.407 1.00 0.00 H new ATOM 0 HA ALA A 12 13.830 -4.424 4.047 1.00 0.00 H new ATOM 0 HB1 ALA A 12 16.176 -4.504 3.133 1.00 0.00 H new ATOM 0 HB2 ALA A 12 15.007 -5.191 1.981 1.00 0.00 H new ATOM 0 HB3 ALA A 12 15.644 -3.548 1.730 1.00 0.00 H new ATOM 211 N ASN A 13 14.373 -1.258 3.668 1.00 0.00 N ATOM 212 CA ASN A 13 14.636 0.002 4.381 1.00 0.00 C ATOM 213 C ASN A 13 13.552 0.388 5.423 1.00 0.00 C ATOM 214 O ASN A 13 13.696 1.406 6.103 1.00 0.00 O ATOM 215 CB ASN A 13 14.870 1.123 3.342 1.00 0.00 C ATOM 216 CG ASN A 13 13.660 1.450 2.477 1.00 0.00 C ATOM 217 OD1 ASN A 13 12.533 1.089 2.808 1.00 0.00 O ATOM 218 ND2 ASN A 13 13.871 2.171 1.388 1.00 0.00 N ATOM 0 H ASN A 13 13.953 -1.111 2.750 1.00 0.00 H new ATOM 0 HA ASN A 13 15.534 -0.143 4.981 1.00 0.00 H new ATOM 0 HB2 ASN A 13 15.180 2.027 3.866 1.00 0.00 H new ATOM 0 HB3 ASN A 13 15.696 0.832 2.693 1.00 0.00 H new ATOM 0 HD21 ASN A 13 13.086 2.443 0.796 1.00 0.00 H new ATOM 0 HD22 ASN A 13 14.819 2.455 1.140 1.00 0.00 H new ATOM 224 N GLY A 14 12.466 -0.390 5.546 1.00 0.00 N ATOM 225 CA GLY A 14 11.347 -0.125 6.462 1.00 0.00 C ATOM 226 C GLY A 14 10.214 0.747 5.897 1.00 0.00 C ATOM 227 O GLY A 14 9.424 1.291 6.672 1.00 0.00 O ATOM 0 H GLY A 14 12.339 -1.241 4.998 1.00 0.00 H new ATOM 0 HA2 GLY A 14 10.924 -1.080 6.775 1.00 0.00 H new ATOM 0 HA3 GLY A 14 11.740 0.358 7.356 1.00 0.00 H new ATOM 231 N THR A 15 10.099 0.881 4.570 1.00 0.00 N ATOM 232 CA THR A 15 9.051 1.673 3.895 1.00 0.00 C ATOM 233 C THR A 15 7.874 0.778 3.505 1.00 0.00 C ATOM 234 O THR A 15 8.076 -0.263 2.883 1.00 0.00 O ATOM 235 CB THR A 15 9.616 2.325 2.622 1.00 0.00 C ATOM 236 OG1 THR A 15 10.704 3.163 2.938 1.00 0.00 O ATOM 237 CG2 THR A 15 8.597 3.144 1.840 1.00 0.00 C ATOM 0 H THR A 15 10.743 0.434 3.917 1.00 0.00 H new ATOM 0 HA THR A 15 8.711 2.444 4.587 1.00 0.00 H new ATOM 0 HB THR A 15 9.926 1.493 1.989 1.00 0.00 H new ATOM 0 HG1 THR A 15 11.505 2.618 3.084 1.00 0.00 H new ATOM 0 HG21 THR A 15 9.073 3.570 0.957 1.00 0.00 H new ATOM 0 HG22 THR A 15 7.772 2.501 1.533 1.00 0.00 H new ATOM 0 HG23 THR A 15 8.215 3.947 2.470 1.00 0.00 H new ATOM 245 N VAL A 16 6.643 1.186 3.824 1.00 0.00 N ATOM 246 CA VAL A 16 5.417 0.396 3.588 1.00 0.00 C ATOM 247 C VAL A 16 4.784 0.808 2.253 1.00 0.00 C ATOM 248 O VAL A 16 4.789 1.984 1.878 1.00 0.00 O ATOM 249 CB VAL A 16 4.414 0.602 4.745 1.00 0.00 C ATOM 250 CG1 VAL A 16 3.011 0.032 4.486 1.00 0.00 C ATOM 251 CG2 VAL A 16 4.934 -0.073 6.021 1.00 0.00 C ATOM 0 H VAL A 16 6.460 2.089 4.261 1.00 0.00 H new ATOM 0 HA VAL A 16 5.679 -0.661 3.545 1.00 0.00 H new ATOM 0 HB VAL A 16 4.328 1.684 4.843 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.375 0.223 5.351 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.580 0.511 3.607 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.080 -1.043 4.317 1.00 0.00 H new ATOM 0 HG21 VAL A 16 4.219 0.079 6.830 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.059 -1.141 5.843 1.00 0.00 H new ATOM 0 HG23 VAL A 16 5.894 0.363 6.298 1.00 0.00 H new ATOM 261 N TYR A 17 4.215 -0.172 1.550 1.00 0.00 N ATOM 262 CA TYR A 17 3.463 0.000 0.304 1.00 0.00 C ATOM 263 C TYR A 17 2.354 -1.068 0.201 1.00 0.00 C ATOM 264 O TYR A 17 2.188 -1.910 1.089 1.00 0.00 O ATOM 265 CB TYR A 17 4.439 -0.053 -0.890 1.00 0.00 C ATOM 266 CG TYR A 17 5.160 -1.370 -1.146 1.00 0.00 C ATOM 267 CD1 TYR A 17 6.304 -1.713 -0.396 1.00 0.00 C ATOM 268 CD2 TYR A 17 4.746 -2.206 -2.204 1.00 0.00 C ATOM 269 CE1 TYR A 17 7.053 -2.858 -0.730 1.00 0.00 C ATOM 270 CE2 TYR A 17 5.482 -3.362 -2.529 1.00 0.00 C ATOM 271 CZ TYR A 17 6.653 -3.676 -1.807 1.00 0.00 C ATOM 272 OH TYR A 17 7.393 -4.764 -2.152 1.00 0.00 O ATOM 0 H TYR A 17 4.267 -1.147 1.844 1.00 0.00 H new ATOM 0 HA TYR A 17 2.971 0.973 0.293 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.884 0.208 -1.791 1.00 0.00 H new ATOM 0 HB3 TYR A 17 5.192 0.721 -0.744 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.607 -1.096 0.437 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.859 -1.958 -2.768 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.935 -3.110 -0.160 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.151 -4.007 -3.329 1.00 0.00 H new ATOM 0 HH TYR A 17 6.974 -5.216 -2.914 1.00 0.00 H new ATOM 282 N TYR A 18 1.583 -1.035 -0.884 1.00 0.00 N ATOM 283 CA TYR A 18 0.517 -1.985 -1.202 1.00 0.00 C ATOM 284 C TYR A 18 0.862 -2.830 -2.433 1.00 0.00 C ATOM 285 O TYR A 18 1.426 -2.316 -3.402 1.00 0.00 O ATOM 286 CB TYR A 18 -0.816 -1.244 -1.370 1.00 0.00 C ATOM 287 CG TYR A 18 -1.279 -0.526 -0.114 1.00 0.00 C ATOM 288 CD1 TYR A 18 -2.053 -1.203 0.850 1.00 0.00 C ATOM 289 CD2 TYR A 18 -0.914 0.819 0.095 1.00 0.00 C ATOM 290 CE1 TYR A 18 -2.468 -0.531 2.018 1.00 0.00 C ATOM 291 CE2 TYR A 18 -1.316 1.487 1.266 1.00 0.00 C ATOM 292 CZ TYR A 18 -2.099 0.815 2.229 1.00 0.00 C ATOM 293 OH TYR A 18 -2.495 1.468 3.355 1.00 0.00 O ATOM 0 H TYR A 18 1.688 -0.314 -1.598 1.00 0.00 H new ATOM 0 HA TYR A 18 0.415 -2.681 -0.369 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -0.719 -0.518 -2.177 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.582 -1.957 -1.673 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.328 -2.236 0.694 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -0.324 1.338 -0.646 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -3.069 -1.047 2.752 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -1.025 2.514 1.428 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.152 2.386 3.339 1.00 0.00 H new ATOM 303 N PHE A 19 0.518 -4.118 -2.410 1.00 0.00 N ATOM 304 CA PHE A 19 0.861 -5.082 -3.456 1.00 0.00 C ATOM 305 C PHE A 19 -0.275 -6.063 -3.773 1.00 0.00 C ATOM 306 O PHE A 19 -0.896 -6.604 -2.856 1.00 0.00 O ATOM 307 CB PHE A 19 2.162 -5.803 -3.084 1.00 0.00 C ATOM 308 CG PHE A 19 2.555 -6.865 -4.086 1.00 0.00 C ATOM 309 CD1 PHE A 19 3.084 -6.442 -5.315 1.00 0.00 C ATOM 310 CD2 PHE A 19 2.354 -8.240 -3.844 1.00 0.00 C ATOM 311 CE1 PHE A 19 3.409 -7.374 -6.308 1.00 0.00 C ATOM 312 CE2 PHE A 19 2.709 -9.179 -4.830 1.00 0.00 C ATOM 313 CZ PHE A 19 3.233 -8.748 -6.063 1.00 0.00 C ATOM 0 H PHE A 19 -0.019 -4.529 -1.646 1.00 0.00 H new ATOM 0 HA PHE A 19 1.017 -4.527 -4.381 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.966 -5.072 -3.003 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.049 -6.262 -2.102 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.242 -5.389 -5.496 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.930 -8.570 -2.907 1.00 0.00 H new ATOM 0 HE1 PHE A 19 3.794 -7.039 -7.260 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.579 -10.234 -4.640 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.500 -9.471 -6.820 1.00 0.00 H new ATOM 323 N ASN A 20 -0.546 -6.308 -5.056 1.00 0.00 N ATOM 324 CA ASN A 20 -1.556 -7.261 -5.507 1.00 0.00 C ATOM 325 C ASN A 20 -0.910 -8.607 -5.877 1.00 0.00 C ATOM 326 O ASN A 20 -0.142 -8.694 -6.837 1.00 0.00 O ATOM 327 CB ASN A 20 -2.335 -6.648 -6.677 1.00 0.00 C ATOM 328 CG ASN A 20 -3.602 -7.436 -6.952 1.00 0.00 C ATOM 329 OD1 ASN A 20 -3.580 -8.643 -7.139 1.00 0.00 O ATOM 330 ND2 ASN A 20 -4.739 -6.789 -6.985 1.00 0.00 N ATOM 0 H ASN A 20 -0.061 -5.841 -5.822 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.258 -7.467 -4.699 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.588 -5.613 -6.449 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.709 -6.634 -7.569 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -5.607 -7.293 -7.167 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.757 -5.781 -6.829 1.00 0.00 H new ATOM 337 N HIS A 21 -1.246 -9.672 -5.145 1.00 0.00 N ATOM 338 CA HIS A 21 -0.660 -11.005 -5.355 1.00 0.00 C ATOM 339 C HIS A 21 -1.191 -11.715 -6.617 1.00 0.00 C ATOM 340 O HIS A 21 -0.506 -12.576 -7.174 1.00 0.00 O ATOM 341 CB HIS A 21 -0.849 -11.845 -4.079 1.00 0.00 C ATOM 342 CG HIS A 21 -2.107 -12.688 -4.033 1.00 0.00 C ATOM 343 ND1 HIS A 21 -2.250 -13.964 -4.589 1.00 0.00 N ATOM 344 CD2 HIS A 21 -3.258 -12.375 -3.370 1.00 0.00 C ATOM 345 CE1 HIS A 21 -3.488 -14.378 -4.266 1.00 0.00 C ATOM 346 NE2 HIS A 21 -4.116 -13.442 -3.534 1.00 0.00 N ATOM 0 H HIS A 21 -1.931 -9.638 -4.390 1.00 0.00 H new ATOM 0 HA HIS A 21 0.406 -10.882 -5.544 1.00 0.00 H new ATOM 0 HB2 HIS A 21 0.013 -12.503 -3.967 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -0.851 -11.174 -3.220 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -3.458 -11.466 -2.822 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -3.916 -15.327 -4.554 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -5.064 -13.509 -3.164 1.00 0.00 H new ATOM 354 N ILE A 22 -2.387 -11.342 -7.091 1.00 0.00 N ATOM 355 CA ILE A 22 -3.061 -11.928 -8.261 1.00 0.00 C ATOM 356 C ILE A 22 -2.530 -11.319 -9.569 1.00 0.00 C ATOM 357 O ILE A 22 -2.318 -12.031 -10.554 1.00 0.00 O ATOM 358 CB ILE A 22 -4.593 -11.713 -8.133 1.00 0.00 C ATOM 359 CG1 ILE A 22 -5.116 -12.281 -6.789 1.00 0.00 C ATOM 360 CG2 ILE A 22 -5.330 -12.352 -9.323 1.00 0.00 C ATOM 361 CD1 ILE A 22 -6.633 -12.183 -6.581 1.00 0.00 C ATOM 0 H ILE A 22 -2.932 -10.598 -6.656 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.851 -12.997 -8.291 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.792 -10.641 -8.146 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.823 -13.329 -6.718 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.619 -11.755 -5.974 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.403 -12.191 -9.216 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -4.986 -11.896 -10.251 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -5.124 -13.422 -9.346 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.896 -12.607 -5.612 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.938 -11.137 -6.614 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -7.145 -12.735 -7.369 1.00 0.00 H new ATOM 373 N THR A 23 -2.295 -10.004 -9.570 1.00 0.00 N ATOM 374 CA THR A 23 -1.963 -9.191 -10.759 1.00 0.00 C ATOM 375 C THR A 23 -0.527 -8.668 -10.838 1.00 0.00 C ATOM 376 O THR A 23 -0.121 -8.133 -11.872 1.00 0.00 O ATOM 377 CB THR A 23 -2.976 -8.049 -10.948 1.00 0.00 C ATOM 378 OG1 THR A 23 -2.675 -7.005 -10.053 1.00 0.00 O ATOM 379 CG2 THR A 23 -4.434 -8.430 -10.694 1.00 0.00 C ATOM 0 H THR A 23 -2.330 -9.449 -8.715 1.00 0.00 H new ATOM 0 HA THR A 23 -2.036 -9.894 -11.588 1.00 0.00 H new ATOM 0 HB THR A 23 -2.883 -7.766 -11.996 1.00 0.00 H new ATOM 0 HG1 THR A 23 -3.318 -6.276 -10.173 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.070 -7.559 -10.852 1.00 0.00 H new ATOM 0 HG22 THR A 23 -4.728 -9.224 -11.381 1.00 0.00 H new ATOM 0 HG23 THR A 23 -4.545 -8.779 -9.667 1.00 0.00 H new ATOM 387 N ASN A 24 0.248 -8.822 -9.759 1.00 0.00 N ATOM 388 CA ASN A 24 1.590 -8.258 -9.556 1.00 0.00 C ATOM 389 C ASN A 24 1.662 -6.712 -9.596 1.00 0.00 C ATOM 390 O ASN A 24 2.758 -6.147 -9.665 1.00 0.00 O ATOM 391 CB ASN A 24 2.625 -8.966 -10.455 1.00 0.00 C ATOM 392 CG ASN A 24 2.676 -10.467 -10.223 1.00 0.00 C ATOM 393 OD1 ASN A 24 2.993 -10.946 -9.142 1.00 0.00 O ATOM 394 ND2 ASN A 24 2.410 -11.264 -11.236 1.00 0.00 N ATOM 0 H ASN A 24 -0.060 -9.374 -8.958 1.00 0.00 H new ATOM 0 HA ASN A 24 1.861 -8.474 -8.523 1.00 0.00 H new ATOM 0 HB2 ASN A 24 2.385 -8.772 -11.500 1.00 0.00 H new ATOM 0 HB3 ASN A 24 3.611 -8.541 -10.271 1.00 0.00 H new ATOM 0 HD21 ASN A 24 2.468 -12.275 -11.118 1.00 0.00 H new ATOM 0 HD22 ASN A 24 2.145 -10.870 -12.139 1.00 0.00 H new ATOM 401 N ALA A 25 0.522 -6.010 -9.540 1.00 0.00 N ATOM 402 CA ALA A 25 0.475 -4.553 -9.401 1.00 0.00 C ATOM 403 C ALA A 25 0.990 -4.082 -8.021 1.00 0.00 C ATOM 404 O ALA A 25 0.895 -4.807 -7.028 1.00 0.00 O ATOM 405 CB ALA A 25 -0.961 -4.078 -9.659 1.00 0.00 C ATOM 0 H ALA A 25 -0.400 -6.444 -9.591 1.00 0.00 H new ATOM 0 HA ALA A 25 1.143 -4.107 -10.138 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -1.009 -2.994 -9.558 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -1.263 -4.363 -10.667 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.633 -4.540 -8.935 1.00 0.00 H new ATOM 411 N SER A 26 1.501 -2.850 -7.945 1.00 0.00 N ATOM 412 CA SER A 26 1.993 -2.222 -6.708 1.00 0.00 C ATOM 413 C SER A 26 1.653 -0.725 -6.643 1.00 0.00 C ATOM 414 O SER A 26 1.564 -0.054 -7.676 1.00 0.00 O ATOM 415 CB SER A 26 3.505 -2.440 -6.538 1.00 0.00 C ATOM 416 OG SER A 26 4.248 -1.856 -7.598 1.00 0.00 O ATOM 0 H SER A 26 1.588 -2.244 -8.761 1.00 0.00 H new ATOM 0 HA SER A 26 1.478 -2.710 -5.881 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.829 -2.012 -5.589 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.715 -3.509 -6.494 1.00 0.00 H new ATOM 0 HG SER A 26 5.204 -2.014 -7.453 1.00 0.00 H new ATOM 422 N GLN A 27 1.469 -0.191 -5.430 1.00 0.00 N ATOM 423 CA GLN A 27 1.186 1.229 -5.170 1.00 0.00 C ATOM 424 C GLN A 27 1.742 1.734 -3.832 1.00 0.00 C ATOM 425 O GLN A 27 1.664 1.043 -2.816 1.00 0.00 O ATOM 426 CB GLN A 27 -0.331 1.504 -5.153 1.00 0.00 C ATOM 427 CG GLN A 27 -0.996 1.543 -6.534 1.00 0.00 C ATOM 428 CD GLN A 27 -2.454 2.021 -6.531 1.00 0.00 C ATOM 429 OE1 GLN A 27 -3.135 1.977 -7.549 1.00 0.00 O ATOM 430 NE2 GLN A 27 -2.992 2.558 -5.453 1.00 0.00 N ATOM 0 H GLN A 27 1.514 -0.749 -4.577 1.00 0.00 H new ATOM 0 HA GLN A 27 1.681 1.757 -5.985 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.818 0.735 -4.553 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.507 2.457 -4.654 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.415 2.198 -7.184 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.956 0.545 -6.970 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -2.455 2.612 -4.588 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -3.945 2.920 -5.485 1.00 0.00 H new ATOM 439 N PHE A 28 2.236 2.974 -3.814 1.00 0.00 N ATOM 440 CA PHE A 28 2.594 3.684 -2.578 1.00 0.00 C ATOM 441 C PHE A 28 1.401 4.252 -1.784 1.00 0.00 C ATOM 442 O PHE A 28 1.509 4.536 -0.589 1.00 0.00 O ATOM 443 CB PHE A 28 3.697 4.722 -2.835 1.00 0.00 C ATOM 444 CG PHE A 28 5.087 4.132 -2.993 1.00 0.00 C ATOM 445 CD1 PHE A 28 5.592 3.840 -4.274 1.00 0.00 C ATOM 446 CD2 PHE A 28 5.884 3.887 -1.857 1.00 0.00 C ATOM 447 CE1 PHE A 28 6.889 3.314 -4.421 1.00 0.00 C ATOM 448 CE2 PHE A 28 7.184 3.368 -2.005 1.00 0.00 C ATOM 449 CZ PHE A 28 7.687 3.082 -3.287 1.00 0.00 C ATOM 0 H PHE A 28 2.401 3.519 -4.660 1.00 0.00 H new ATOM 0 HA PHE A 28 3.000 2.924 -1.910 1.00 0.00 H new ATOM 0 HB2 PHE A 28 3.449 5.283 -3.736 1.00 0.00 H new ATOM 0 HB3 PHE A 28 3.709 5.434 -2.010 1.00 0.00 H new ATOM 0 HD1 PHE A 28 4.982 4.020 -5.147 1.00 0.00 H new ATOM 0 HD2 PHE A 28 5.497 4.098 -0.871 1.00 0.00 H new ATOM 0 HE1 PHE A 28 7.272 3.088 -5.405 1.00 0.00 H new ATOM 0 HE2 PHE A 28 7.796 3.189 -1.133 1.00 0.00 H new ATOM 0 HZ PHE A 28 8.685 2.685 -3.400 1.00 0.00 H new ATOM 459 N GLU A 29 0.254 4.401 -2.456 1.00 0.00 N ATOM 460 CA GLU A 29 -1.034 4.856 -1.910 1.00 0.00 C ATOM 461 C GLU A 29 -2.071 3.719 -1.858 1.00 0.00 C ATOM 462 O GLU A 29 -2.054 2.812 -2.697 1.00 0.00 O ATOM 463 CB GLU A 29 -1.511 6.081 -2.721 1.00 0.00 C ATOM 464 CG GLU A 29 -2.968 6.560 -2.552 1.00 0.00 C ATOM 465 CD GLU A 29 -3.383 6.996 -1.129 1.00 0.00 C ATOM 466 OE1 GLU A 29 -2.714 6.634 -0.132 1.00 0.00 O ATOM 467 OE2 GLU A 29 -4.416 7.698 -0.999 1.00 0.00 O ATOM 0 H GLU A 29 0.194 4.196 -3.453 1.00 0.00 H new ATOM 0 HA GLU A 29 -0.906 5.163 -0.872 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -0.857 6.917 -2.472 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -1.356 5.859 -3.777 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -3.134 7.398 -3.229 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -3.632 5.757 -2.871 1.00 0.00 H new ATOM 474 N ARG A 30 -2.989 3.775 -0.885 1.00 0.00 N ATOM 475 CA ARG A 30 -4.019 2.754 -0.630 1.00 0.00 C ATOM 476 C ARG A 30 -4.894 2.486 -1.882 1.00 0.00 C ATOM 477 O ARG A 30 -5.452 3.440 -2.435 1.00 0.00 O ATOM 478 CB ARG A 30 -4.807 3.168 0.629 1.00 0.00 C ATOM 479 CG ARG A 30 -5.951 2.218 1.017 1.00 0.00 C ATOM 480 CD ARG A 30 -7.295 2.639 0.399 1.00 0.00 C ATOM 481 NE ARG A 30 -8.102 1.485 -0.029 1.00 0.00 N ATOM 482 CZ ARG A 30 -8.734 0.606 0.721 1.00 0.00 C ATOM 483 NH1 ARG A 30 -9.422 -0.342 0.162 1.00 0.00 N ATOM 484 NH2 ARG A 30 -8.705 0.621 2.022 1.00 0.00 N ATOM 0 H ARG A 30 -3.039 4.556 -0.231 1.00 0.00 H new ATOM 0 HA ARG A 30 -3.558 1.787 -0.429 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -4.113 3.240 1.467 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -5.219 4.164 0.471 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -5.706 1.207 0.693 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.045 2.191 2.103 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -7.859 3.223 1.126 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -7.111 3.288 -0.457 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.182 1.348 -1.037 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -9.472 -0.404 -0.855 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -9.913 -1.025 0.740 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -8.173 1.340 2.512 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -9.215 -0.086 2.552 1.00 0.00 H new ATOM 498 N PRO A 31 -5.019 1.227 -2.355 1.00 0.00 N ATOM 499 CA PRO A 31 -5.641 0.891 -3.642 1.00 0.00 C ATOM 500 C PRO A 31 -7.175 0.979 -3.642 1.00 0.00 C ATOM 501 O PRO A 31 -7.841 0.565 -2.690 1.00 0.00 O ATOM 502 CB PRO A 31 -5.159 -0.528 -3.972 1.00 0.00 C ATOM 503 CG PRO A 31 -4.939 -1.139 -2.590 1.00 0.00 C ATOM 504 CD PRO A 31 -4.397 0.038 -1.793 1.00 0.00 C ATOM 0 HA PRO A 31 -5.344 1.619 -4.396 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -5.900 -1.084 -4.547 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -4.242 -0.517 -4.560 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -5.865 -1.525 -2.165 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -4.232 -1.968 -2.621 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -4.637 -0.064 -0.735 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -3.311 0.093 -1.869 1.00 0.00 H new