USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 173 hydrogens (2 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 1 PHE N :NH3+ 170:sc= -0.0672 (180deg=-0.19) USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 K(o=0,f=-0.9) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.746 K(o=-0.75,f=-3.5!) USER MOD Single : A 18 GLN :FLIP amide:sc= -0.1 F(o=-0.72,f=-0.1) USER MOD Single : A 19 HIS : no HD1:sc=-0.00952 X(o=-0.0095,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 10.499 -7.179 -3.368 1.00 0.00 N ATOM 2 CA PHE A 1 9.896 -7.857 -4.502 1.00 0.00 C ATOM 3 C PHE A 1 10.216 -9.353 -4.480 1.00 0.00 C ATOM 4 O PHE A 1 11.211 -9.787 -5.060 1.00 0.00 O ATOM 5 CB PHE A 1 10.497 -7.237 -5.765 1.00 0.00 C ATOM 6 CG PHE A 1 9.667 -6.094 -6.353 1.00 0.00 C ATOM 7 CD1 PHE A 1 8.396 -6.326 -6.778 1.00 0.00 C ATOM 8 CD2 PHE A 1 10.201 -4.847 -6.452 1.00 0.00 C ATOM 9 CE1 PHE A 1 7.625 -5.266 -7.324 1.00 0.00 C ATOM 10 CE2 PHE A 1 9.430 -3.787 -6.997 1.00 0.00 C ATOM 11 CZ PHE A 1 8.159 -4.018 -7.422 1.00 0.00 C ATOM 0 H1 PHE A 1 10.413 -6.150 -3.493 1.00 0.00 H new ATOM 0 H2 PHE A 1 10.012 -7.463 -2.494 1.00 0.00 H new ATOM 0 H3 PHE A 1 11.504 -7.437 -3.303 1.00 0.00 H new ATOM 0 HA PHE A 1 8.812 -7.744 -4.470 1.00 0.00 H new ATOM 0 HB2 PHE A 1 11.496 -6.866 -5.535 1.00 0.00 H new ATOM 0 HB3 PHE A 1 10.612 -8.015 -6.520 1.00 0.00 H new ATOM 0 HD1 PHE A 1 7.973 -7.317 -6.700 1.00 0.00 H new ATOM 0 HD2 PHE A 1 11.211 -4.663 -6.116 1.00 0.00 H new ATOM 0 HE1 PHE A 1 6.616 -5.450 -7.661 1.00 0.00 H new ATOM 0 HE2 PHE A 1 9.853 -2.796 -7.074 1.00 0.00 H new ATOM 0 HZ PHE A 1 7.573 -3.211 -7.837 1.00 0.00 H new ATOM 21 N ASN A 2 9.353 -10.100 -3.807 1.00 0.00 N ATOM 22 CA ASN A 2 9.532 -11.538 -3.703 1.00 0.00 C ATOM 23 C ASN A 2 8.170 -12.227 -3.816 1.00 0.00 C ATOM 24 O ASN A 2 7.487 -12.430 -2.814 1.00 0.00 O ATOM 25 CB ASN A 2 10.143 -11.921 -2.354 1.00 0.00 C ATOM 26 CG ASN A 2 11.151 -13.061 -2.512 1.00 0.00 C ATOM 27 OD1 ASN A 2 10.800 -14.223 -2.631 1.00 0.00 O ATOM 28 ND2 ASN A 2 12.420 -12.665 -2.506 1.00 0.00 N ATOM 0 H ASN A 2 8.529 -9.737 -3.329 1.00 0.00 H new ATOM 0 HA ASN A 2 10.200 -11.853 -4.505 1.00 0.00 H new ATOM 0 HB2 ASN A 2 10.636 -11.054 -1.915 1.00 0.00 H new ATOM 0 HB3 ASN A 2 9.353 -12.222 -1.665 1.00 0.00 H new ATOM 0 HD21 ASN A 2 13.169 -13.351 -2.605 1.00 0.00 H new ATOM 0 HD22 ASN A 2 12.645 -11.676 -2.402 1.00 0.00 H new ATOM 35 N ALA A 3 7.816 -12.567 -5.047 1.00 0.00 N ATOM 36 CA ALA A 3 6.548 -13.227 -5.305 1.00 0.00 C ATOM 37 C ALA A 3 5.453 -12.568 -4.464 1.00 0.00 C ATOM 38 O ALA A 3 4.903 -13.190 -3.555 1.00 0.00 O ATOM 39 CB ALA A 3 6.684 -14.724 -5.016 1.00 0.00 C ATOM 0 H ALA A 3 8.385 -12.398 -5.876 1.00 0.00 H new ATOM 0 HA ALA A 3 6.267 -13.121 -6.353 1.00 0.00 H new ATOM 0 HB1 ALA A 3 5.733 -15.220 -5.209 1.00 0.00 H new ATOM 0 HB2 ALA A 3 7.453 -15.150 -5.660 1.00 0.00 H new ATOM 0 HB3 ALA A 3 6.963 -14.869 -3.972 1.00 0.00 H new ATOM 45 N PRO A 4 5.162 -11.284 -4.804 1.00 0.00 N ATOM 46 CA PRO A 4 4.142 -10.534 -4.090 1.00 0.00 C ATOM 47 C PRO A 4 2.740 -10.996 -4.491 1.00 0.00 C ATOM 48 O PRO A 4 1.782 -10.802 -3.744 1.00 0.00 O ATOM 49 CB PRO A 4 4.410 -9.079 -4.437 1.00 0.00 C ATOM 50 CG PRO A 4 5.269 -9.100 -5.691 1.00 0.00 C ATOM 51 CD PRO A 4 5.791 -10.516 -5.875 1.00 0.00 C ATOM 0 HA PRO A 4 4.184 -10.687 -3.012 1.00 0.00 H new ATOM 0 HB2 PRO A 4 3.478 -8.541 -4.611 1.00 0.00 H new ATOM 0 HB3 PRO A 4 4.923 -8.571 -3.621 1.00 0.00 H new ATOM 0 HG2 PRO A 4 4.685 -8.793 -6.559 1.00 0.00 H new ATOM 0 HG3 PRO A 4 6.097 -8.397 -5.598 1.00 0.00 H new ATOM 0 HD2 PRO A 4 5.525 -10.912 -6.855 1.00 0.00 H new ATOM 0 HD3 PRO A 4 6.878 -10.550 -5.801 1.00 0.00 H new ATOM 59 N PHE A 5 2.664 -11.596 -5.669 1.00 0.00 N ATOM 60 CA PHE A 5 1.394 -12.087 -6.179 1.00 0.00 C ATOM 61 C PHE A 5 0.266 -11.096 -5.885 1.00 0.00 C ATOM 62 O PHE A 5 -0.392 -11.187 -4.850 1.00 0.00 O ATOM 63 CB PHE A 5 1.101 -13.403 -5.455 1.00 0.00 C ATOM 64 CG PHE A 5 1.545 -14.648 -6.226 1.00 0.00 C ATOM 65 CD1 PHE A 5 2.864 -14.848 -6.492 1.00 0.00 C ATOM 66 CD2 PHE A 5 0.622 -15.554 -6.645 1.00 0.00 C ATOM 67 CE1 PHE A 5 3.276 -16.004 -7.207 1.00 0.00 C ATOM 68 CE2 PHE A 5 1.034 -16.710 -7.360 1.00 0.00 C ATOM 69 CZ PHE A 5 2.352 -16.910 -7.626 1.00 0.00 C ATOM 0 H PHE A 5 3.461 -11.754 -6.286 1.00 0.00 H new ATOM 0 HA PHE A 5 1.453 -12.220 -7.259 1.00 0.00 H new ATOM 0 HB2 PHE A 5 1.599 -13.391 -4.485 1.00 0.00 H new ATOM 0 HB3 PHE A 5 0.030 -13.470 -5.263 1.00 0.00 H new ATOM 0 HD1 PHE A 5 3.597 -14.128 -6.160 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -0.425 -15.395 -6.434 1.00 0.00 H new ATOM 0 HE1 PHE A 5 4.323 -16.164 -7.418 1.00 0.00 H new ATOM 0 HE2 PHE A 5 0.301 -17.430 -7.692 1.00 0.00 H new ATOM 0 HZ PHE A 5 2.666 -17.789 -8.170 1.00 0.00 H new ATOM 79 N ASP A 6 0.076 -10.172 -6.816 1.00 0.00 N ATOM 80 CA ASP A 6 -0.960 -9.165 -6.670 1.00 0.00 C ATOM 81 C ASP A 6 -1.695 -8.997 -8.002 1.00 0.00 C ATOM 82 O ASP A 6 -1.803 -7.888 -8.521 1.00 0.00 O ATOM 83 CB ASP A 6 -0.363 -7.809 -6.287 1.00 0.00 C ATOM 84 CG ASP A 6 0.897 -7.879 -5.422 1.00 0.00 C ATOM 85 OD1 ASP A 6 0.835 -8.214 -4.229 1.00 0.00 O ATOM 86 OD2 ASP A 6 1.993 -7.570 -6.029 1.00 0.00 O ATOM 0 H ASP A 6 0.623 -10.100 -7.674 1.00 0.00 H new ATOM 0 HA ASP A 6 -1.640 -9.495 -5.884 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -0.129 -7.261 -7.200 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -1.120 -7.233 -5.754 1.00 0.00 H new ATOM 92 N VAL A 7 -2.179 -10.117 -8.519 1.00 0.00 N ATOM 93 CA VAL A 7 -2.900 -10.109 -9.780 1.00 0.00 C ATOM 94 C VAL A 7 -4.360 -10.494 -9.532 1.00 0.00 C ATOM 95 O VAL A 7 -4.744 -11.647 -9.722 1.00 0.00 O ATOM 96 CB VAL A 7 -2.203 -11.028 -10.787 1.00 0.00 C ATOM 97 CG1 VAL A 7 -1.811 -12.356 -10.136 1.00 0.00 C ATOM 98 CG2 VAL A 7 -3.081 -11.259 -12.018 1.00 0.00 C ATOM 0 H VAL A 7 -2.086 -11.036 -8.087 1.00 0.00 H new ATOM 0 HA VAL A 7 -2.897 -9.109 -10.214 1.00 0.00 H new ATOM 0 HB VAL A 7 -1.289 -10.533 -11.116 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -1.318 -12.991 -10.872 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -1.131 -12.167 -9.306 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -2.705 -12.858 -9.766 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -2.562 -11.915 -12.717 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -4.019 -11.722 -11.714 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -3.288 -10.304 -12.502 1.00 0.00 H new ATOM 108 N GLY A 8 -5.134 -9.506 -9.109 1.00 0.00 N ATOM 109 CA GLY A 8 -6.544 -9.725 -8.832 1.00 0.00 C ATOM 110 C GLY A 8 -7.054 -8.746 -7.774 1.00 0.00 C ATOM 111 O GLY A 8 -8.165 -8.232 -7.882 1.00 0.00 O ATOM 0 H GLY A 8 -4.812 -8.551 -8.951 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.121 -9.607 -9.749 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.696 -10.748 -8.489 1.00 0.00 H new ATOM 115 N ILE A 9 -6.216 -8.519 -6.772 1.00 0.00 N ATOM 116 CA ILE A 9 -6.569 -7.610 -5.694 1.00 0.00 C ATOM 117 C ILE A 9 -7.091 -6.300 -6.287 1.00 0.00 C ATOM 118 O ILE A 9 -6.308 -5.449 -6.706 1.00 0.00 O ATOM 119 CB ILE A 9 -5.386 -7.426 -4.741 1.00 0.00 C ATOM 120 CG1 ILE A 9 -5.011 -8.748 -4.069 1.00 0.00 C ATOM 121 CG2 ILE A 9 -5.673 -6.325 -3.718 1.00 0.00 C ATOM 122 CD1 ILE A 9 -3.829 -9.409 -4.782 1.00 0.00 C ATOM 0 H ILE A 9 -5.295 -8.948 -6.684 1.00 0.00 H new ATOM 0 HA ILE A 9 -7.374 -8.029 -5.090 1.00 0.00 H new ATOM 0 HB ILE A 9 -4.523 -7.107 -5.326 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -4.757 -8.570 -3.024 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -5.868 -9.421 -4.078 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -4.817 -6.214 -3.053 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.853 -5.384 -4.237 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -6.554 -6.592 -3.134 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -3.582 -10.347 -4.285 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -4.095 -9.608 -5.820 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -2.966 -8.744 -4.750 1.00 0.00 H new ATOM 134 N LYS A 10 -8.410 -6.179 -6.302 1.00 0.00 N ATOM 135 CA LYS A 10 -9.045 -4.987 -6.838 1.00 0.00 C ATOM 136 C LYS A 10 -9.242 -3.970 -5.711 1.00 0.00 C ATOM 137 O LYS A 10 -8.457 -3.928 -4.765 1.00 0.00 O ATOM 138 CB LYS A 10 -10.339 -5.351 -7.568 1.00 0.00 C ATOM 139 CG LYS A 10 -10.569 -4.432 -8.769 1.00 0.00 C ATOM 140 CD LYS A 10 -12.028 -4.484 -9.230 1.00 0.00 C ATOM 141 CE LYS A 10 -12.182 -3.883 -10.629 1.00 0.00 C ATOM 142 NZ LYS A 10 -12.615 -2.470 -10.540 1.00 0.00 N ATOM 0 H LYS A 10 -9.056 -6.886 -5.952 1.00 0.00 H new ATOM 0 HA LYS A 10 -8.405 -4.518 -7.585 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -10.293 -6.387 -7.902 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -11.182 -5.275 -6.881 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -10.304 -3.408 -8.504 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -9.914 -4.728 -9.589 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -12.375 -5.517 -9.234 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -12.656 -3.939 -8.525 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -11.235 -3.947 -11.165 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -12.911 -4.458 -11.200 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -12.715 -2.077 -11.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -13.529 -2.417 -10.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -11.905 -1.922 -10.013 1.00 0.00 H new ATOM 155 N LEU A 11 -10.293 -3.176 -5.850 1.00 0.00 N ATOM 156 CA LEU A 11 -10.603 -2.162 -4.856 1.00 0.00 C ATOM 157 C LEU A 11 -10.942 -2.843 -3.529 1.00 0.00 C ATOM 158 O LEU A 11 -10.902 -2.209 -2.475 1.00 0.00 O ATOM 159 CB LEU A 11 -11.701 -1.228 -5.368 1.00 0.00 C ATOM 160 CG LEU A 11 -11.253 0.182 -5.761 1.00 0.00 C ATOM 161 CD1 LEU A 11 -10.686 0.934 -4.557 1.00 0.00 C ATOM 162 CD2 LEU A 11 -10.262 0.136 -6.928 1.00 0.00 C ATOM 0 H LEU A 11 -10.941 -3.214 -6.636 1.00 0.00 H new ATOM 0 HA LEU A 11 -9.736 -1.526 -4.676 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -12.171 -1.693 -6.234 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -12.467 -1.143 -4.597 1.00 0.00 H new ATOM 0 HG LEU A 11 -12.128 0.736 -6.102 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -10.376 1.932 -4.865 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -11.451 1.014 -3.785 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -9.826 0.393 -4.162 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -9.959 1.150 -7.188 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -9.384 -0.442 -6.638 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -10.736 -0.333 -7.790 1.00 0.00 H new ATOM 174 N SER A 12 -11.267 -4.123 -3.623 1.00 0.00 N ATOM 175 CA SER A 12 -11.613 -4.896 -2.442 1.00 0.00 C ATOM 176 C SER A 12 -10.370 -5.116 -1.578 1.00 0.00 C ATOM 177 O SER A 12 -10.468 -5.622 -0.460 1.00 0.00 O ATOM 178 CB SER A 12 -12.235 -6.240 -2.827 1.00 0.00 C ATOM 179 OG SER A 12 -13.625 -6.294 -2.515 1.00 0.00 O ATOM 0 H SER A 12 -11.298 -4.645 -4.499 1.00 0.00 H new ATOM 0 HA SER A 12 -12.351 -4.334 -1.870 1.00 0.00 H new ATOM 0 HB2 SER A 12 -12.096 -6.411 -3.894 1.00 0.00 H new ATOM 0 HB3 SER A 12 -11.715 -7.043 -2.305 1.00 0.00 H new ATOM 0 HG SER A 12 -13.985 -7.167 -2.777 1.00 0.00 H new ATOM 185 N GLY A 13 -9.229 -4.725 -2.126 1.00 0.00 N ATOM 186 CA GLY A 13 -7.969 -4.871 -1.419 1.00 0.00 C ATOM 187 C GLY A 13 -7.617 -3.594 -0.655 1.00 0.00 C ATOM 188 O GLY A 13 -7.763 -3.535 0.566 1.00 0.00 O ATOM 0 H GLY A 13 -9.151 -4.307 -3.053 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -8.033 -5.709 -0.724 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -7.175 -5.105 -2.128 1.00 0.00 H new ATOM 192 N ALA A 14 -7.159 -2.601 -1.404 1.00 0.00 N ATOM 193 CA ALA A 14 -6.785 -1.328 -0.812 1.00 0.00 C ATOM 194 C ALA A 14 -6.311 -0.378 -1.914 1.00 0.00 C ATOM 195 O ALA A 14 -7.092 0.421 -2.428 1.00 0.00 O ATOM 196 CB ALA A 14 -5.717 -1.557 0.259 1.00 0.00 C ATOM 0 H ALA A 14 -7.039 -2.653 -2.416 1.00 0.00 H new ATOM 0 HA ALA A 14 -7.643 -0.865 -0.324 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -5.436 -0.602 0.703 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -6.113 -2.215 1.033 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.840 -2.018 -0.195 1.00 0.00 H new ATOM 202 N GLN A 15 -5.034 -0.498 -2.246 1.00 0.00 N ATOM 203 CA GLN A 15 -4.446 0.341 -3.277 1.00 0.00 C ATOM 204 C GLN A 15 -3.980 -0.517 -4.455 1.00 0.00 C ATOM 205 O GLN A 15 -4.649 -1.476 -4.834 1.00 0.00 O ATOM 206 CB GLN A 15 -3.294 1.175 -2.715 1.00 0.00 C ATOM 207 CG GLN A 15 -3.126 2.477 -3.502 1.00 0.00 C ATOM 208 CD GLN A 15 -3.210 3.692 -2.576 1.00 0.00 C ATOM 209 OE1 GLN A 15 -2.221 4.171 -2.047 1.00 0.00 O ATOM 210 NE2 GLN A 15 -4.443 4.162 -2.410 1.00 0.00 N ATOM 0 H GLN A 15 -4.390 -1.164 -1.819 1.00 0.00 H new ATOM 0 HA GLN A 15 -5.209 1.033 -3.635 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -3.482 1.402 -1.666 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -2.369 0.599 -2.756 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -2.165 2.473 -4.017 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -3.898 2.545 -4.268 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -5.228 3.713 -2.883 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.604 4.971 -1.810 1.00 0.00 H new ATOM 219 N TYR A 16 -2.833 -0.140 -5.001 1.00 0.00 N ATOM 220 CA TYR A 16 -2.268 -0.862 -6.129 1.00 0.00 C ATOM 221 C TYR A 16 -0.777 -1.132 -5.915 1.00 0.00 C ATOM 222 O TYR A 16 0.066 -0.324 -6.303 1.00 0.00 O ATOM 223 CB TYR A 16 -2.440 0.051 -7.344 1.00 0.00 C ATOM 224 CG TYR A 16 -2.247 1.538 -7.037 1.00 0.00 C ATOM 225 CD1 TYR A 16 -3.302 2.285 -6.554 1.00 0.00 C ATOM 226 CD2 TYR A 16 -1.018 2.132 -7.243 1.00 0.00 C ATOM 227 CE1 TYR A 16 -3.121 3.684 -6.265 1.00 0.00 C ATOM 228 CE2 TYR A 16 -0.837 3.531 -6.955 1.00 0.00 C ATOM 229 CZ TYR A 16 -1.897 4.237 -6.479 1.00 0.00 C ATOM 230 OH TYR A 16 -1.726 5.560 -6.207 1.00 0.00 O ATOM 0 H TYR A 16 -2.280 0.656 -4.683 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.764 -1.824 -6.256 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.727 -0.246 -8.113 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -3.437 -0.097 -7.759 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -4.263 1.820 -6.393 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -0.192 1.547 -7.620 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -3.938 4.280 -5.887 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.119 4.009 -7.113 1.00 0.00 H new ATOM 0 HH TYR A 16 -0.802 5.818 -6.406 1.00 0.00 H new ATOM 240 N GLN A 17 -0.497 -2.272 -5.299 1.00 0.00 N ATOM 241 CA GLN A 17 0.877 -2.659 -5.029 1.00 0.00 C ATOM 242 C GLN A 17 1.608 -1.537 -4.288 1.00 0.00 C ATOM 243 O GLN A 17 2.837 -1.516 -4.242 1.00 0.00 O ATOM 244 CB GLN A 17 1.607 -3.026 -6.323 1.00 0.00 C ATOM 245 CG GLN A 17 2.731 -4.028 -6.052 1.00 0.00 C ATOM 246 CD GLN A 17 4.101 -3.356 -6.155 1.00 0.00 C ATOM 247 OE1 GLN A 17 4.230 -2.210 -6.553 1.00 0.00 O ATOM 248 NE2 GLN A 17 5.114 -4.130 -5.775 1.00 0.00 N ATOM 0 H GLN A 17 -1.199 -2.940 -4.979 1.00 0.00 H new ATOM 0 HA GLN A 17 0.867 -3.543 -4.392 1.00 0.00 H new ATOM 0 HB2 GLN A 17 0.900 -3.451 -7.036 1.00 0.00 H new ATOM 0 HB3 GLN A 17 2.019 -2.126 -6.780 1.00 0.00 H new ATOM 0 HG2 GLN A 17 2.607 -4.459 -5.058 1.00 0.00 H new ATOM 0 HG3 GLN A 17 2.670 -4.850 -6.766 1.00 0.00 H new ATOM 0 HE21 GLN A 17 4.936 -5.081 -5.452 1.00 0.00 H new ATOM 0 HE22 GLN A 17 6.069 -3.772 -5.807 1.00 0.00 H new ATOM 257 N GLN A 18 0.822 -0.633 -3.723 1.00 0.00 N ATOM 258 CA GLN A 18 1.378 0.488 -2.985 1.00 0.00 C ATOM 259 C GLN A 18 1.884 0.024 -1.617 1.00 0.00 C ATOM 260 O GLN A 18 2.378 0.829 -0.830 1.00 0.00 O ATOM 261 CB GLN A 18 0.351 1.612 -2.838 1.00 0.00 C ATOM 262 CG GLN A 18 0.926 2.946 -3.318 1.00 0.00 C ATOM 263 CD GLN A 18 2.071 3.406 -2.414 1.00 0.00 C ATOM 264 OE1 GLN A 18 3.276 3.026 -2.830 1.00 0.00 O flip ATOM 265 NE2 GLN A 18 1.874 4.064 -1.405 1.00 0.00 N flip ATOM 0 H GLN A 18 -0.197 -0.654 -3.762 1.00 0.00 H new ATOM 0 HA GLN A 18 2.223 0.885 -3.548 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -0.543 1.370 -3.412 1.00 0.00 H new ATOM 0 HB3 GLN A 18 0.047 1.697 -1.795 1.00 0.00 H new ATOM 0 HG2 GLN A 18 1.285 2.844 -4.342 1.00 0.00 H new ATOM 0 HG3 GLN A 18 0.141 3.702 -3.329 1.00 0.00 H new ATOM 0 HE21 GLN A 18 0.923 4.322 -1.142 1.00 0.00 H new ATOM 0 HE22 GLN A 18 2.660 4.355 -0.825 1.00 0.00 H new ATOM 274 N HIS A 19 1.743 -1.272 -1.378 1.00 0.00 N ATOM 275 CA HIS A 19 2.178 -1.851 -0.119 1.00 0.00 C ATOM 276 C HIS A 19 3.545 -1.280 0.263 1.00 0.00 C ATOM 277 O HIS A 19 3.803 -1.008 1.435 1.00 0.00 O ATOM 278 CB HIS A 19 2.174 -3.379 -0.195 1.00 0.00 C ATOM 279 CG HIS A 19 0.936 -4.020 0.386 1.00 0.00 C ATOM 280 ND1 HIS A 19 0.981 -5.150 1.183 1.00 0.00 N ATOM 281 CD2 HIS A 19 -0.379 -3.676 0.279 1.00 0.00 C ATOM 282 CE1 HIS A 19 -0.258 -5.465 1.533 1.00 0.00 C ATOM 283 NE2 HIS A 19 -1.099 -4.550 0.971 1.00 0.00 N ATOM 0 H HIS A 19 1.334 -1.937 -2.035 1.00 0.00 H new ATOM 0 HA HIS A 19 1.477 -1.582 0.671 1.00 0.00 H new ATOM 0 HB2 HIS A 19 2.272 -3.681 -1.238 1.00 0.00 H new ATOM 0 HB3 HIS A 19 3.049 -3.761 0.331 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -0.769 -2.835 -0.275 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -0.550 -6.299 2.154 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -2.114 -4.539 1.067 1.00 0.00 H new ATOM 291 N GLY A 20 4.385 -1.115 -0.748 1.00 0.00 N ATOM 292 CA GLY A 20 5.719 -0.581 -0.533 1.00 0.00 C ATOM 293 C GLY A 20 6.788 -1.564 -1.014 1.00 0.00 C ATOM 294 O GLY A 20 7.727 -1.176 -1.707 1.00 0.00 O ATOM 0 H GLY A 20 4.168 -1.342 -1.718 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.825 0.365 -1.063 1.00 0.00 H new ATOM 0 HA3 GLY A 20 5.864 -0.371 0.527 1.00 0.00 H new ATOM 298 N ARG A 21 6.608 -2.820 -0.628 1.00 0.00 N ATOM 299 CA ARG A 21 7.545 -3.861 -1.012 1.00 0.00 C ATOM 300 C ARG A 21 8.973 -3.451 -0.649 1.00 0.00 C ATOM 301 O ARG A 21 9.592 -2.653 -1.352 1.00 0.00 O ATOM 302 CB ARG A 21 7.470 -4.145 -2.514 1.00 0.00 C ATOM 303 CG ARG A 21 7.643 -5.638 -2.800 1.00 0.00 C ATOM 304 CD ARG A 21 6.290 -6.307 -3.055 1.00 0.00 C ATOM 305 NE ARG A 21 5.947 -7.201 -1.926 1.00 0.00 N ATOM 306 CZ ARG A 21 5.302 -6.796 -0.811 1.00 0.00 C ATOM 307 NH1 ARG A 21 4.925 -5.508 -0.666 1.00 0.00 N ATOM 308 NH2 ARG A 21 5.045 -7.679 0.135 1.00 0.00 N ATOM 0 H ARG A 21 5.828 -3.139 -0.054 1.00 0.00 H new ATOM 0 HA ARG A 21 7.274 -4.766 -0.469 1.00 0.00 H new ATOM 0 HB2 ARG A 21 6.511 -3.805 -2.904 1.00 0.00 H new ATOM 0 HB3 ARG A 21 8.244 -3.580 -3.034 1.00 0.00 H new ATOM 0 HG2 ARG A 21 8.289 -5.773 -3.667 1.00 0.00 H new ATOM 0 HG3 ARG A 21 8.137 -6.119 -1.956 1.00 0.00 H new ATOM 0 HD2 ARG A 21 5.517 -5.548 -3.177 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.326 -6.877 -3.983 1.00 0.00 H new ATOM 0 HE ARG A 21 6.214 -8.183 -1.995 1.00 0.00 H new ATOM 0 HH11 ARG A 21 5.127 -4.832 -1.402 1.00 0.00 H new ATOM 0 HH12 ARG A 21 4.438 -5.211 0.180 1.00 0.00 H new ATOM 0 HH21 ARG A 21 5.333 -8.651 0.018 1.00 0.00 H new ATOM 0 HH22 ARG A 21 4.559 -7.390 0.984 1.00 0.00 H new ATOM 321 N ALA A 22 9.457 -4.015 0.447 1.00 0.00 N ATOM 322 CA ALA A 22 10.801 -3.718 0.913 1.00 0.00 C ATOM 323 C ALA A 22 11.508 -5.023 1.285 1.00 0.00 C ATOM 324 O ALA A 22 10.887 -6.086 1.305 1.00 0.00 O ATOM 325 CB ALA A 22 10.731 -2.738 2.085 1.00 0.00 C ATOM 0 H ALA A 22 8.942 -4.677 1.027 1.00 0.00 H new ATOM 0 HA ALA A 22 11.383 -3.241 0.124 1.00 0.00 H new ATOM 0 HB1 ALA A 22 11.739 -2.516 2.434 1.00 0.00 H new ATOM 0 HB2 ALA A 22 10.248 -1.816 1.760 1.00 0.00 H new ATOM 0 HB3 ALA A 22 10.156 -3.183 2.897 1.00 0.00 H new ATOM 331 N LEU A 23 12.795 -4.900 1.573 1.00 0.00 N ATOM 332 CA LEU A 23 13.593 -6.058 1.944 1.00 0.00 C ATOM 333 C LEU A 23 13.761 -6.089 3.464 1.00 0.00 C ATOM 334 O LEU A 23 14.845 -5.818 3.978 1.00 0.00 O ATOM 335 CB LEU A 23 14.917 -6.063 1.178 1.00 0.00 C ATOM 336 CG LEU A 23 15.782 -4.809 1.322 1.00 0.00 C ATOM 337 CD1 LEU A 23 17.169 -5.159 1.862 1.00 0.00 C ATOM 338 CD2 LEU A 23 15.856 -4.039 0.002 1.00 0.00 C ATOM 0 H LEU A 23 13.306 -4.017 1.557 1.00 0.00 H new ATOM 0 HA LEU A 23 13.084 -6.979 1.660 1.00 0.00 H new ATOM 0 HB2 LEU A 23 15.501 -6.922 1.508 1.00 0.00 H new ATOM 0 HB3 LEU A 23 14.701 -6.211 0.120 1.00 0.00 H new ATOM 0 HG LEU A 23 15.311 -4.150 2.051 1.00 0.00 H new ATOM 0 HD11 LEU A 23 17.763 -4.250 1.955 1.00 0.00 H new ATOM 0 HD12 LEU A 23 17.070 -5.630 2.840 1.00 0.00 H new ATOM 0 HD13 LEU A 23 17.663 -5.847 1.176 1.00 0.00 H new ATOM 0 HD21 LEU A 23 16.477 -3.152 0.132 1.00 0.00 H new ATOM 0 HD22 LEU A 23 16.291 -4.677 -0.767 1.00 0.00 H new ATOM 0 HD23 LEU A 23 14.853 -3.738 -0.301 1.00 0.00 H new HETATM 350 N NH2 A 224 12.672 -6.421 4.142 1.00 0.00 N TER 353 NH2 A 224