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+ 133:sc= 0.0483 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 LYS NZ :NH3+ -163:sc= -0.0142 (180deg=-0.425) USER MOD Single : A 12 SER OG : rot 75:sc= 0.518 USER MOD Single : A 15 GLN : amide:sc= -0.313 K(o=-0.31,f=-2.9!) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -2.81 K(o=-2.8,f=-4.3!) USER MOD Single : A 18 GLN : amide:sc= -0.234 K(o=-0.23,f=-1.7!) USER MOD Single : A 19 HIS : no HD1:sc= -0.195 X(o=-0.19,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -8.844 -8.982 8.958 1.00 0.00 N ATOM 2 CA PHE A 1 -9.358 -8.209 7.841 1.00 0.00 C ATOM 3 C PHE A 1 -9.631 -9.107 6.633 1.00 0.00 C ATOM 4 O PHE A 1 -9.569 -10.331 6.738 1.00 0.00 O ATOM 5 CB PHE A 1 -8.280 -7.188 7.469 1.00 0.00 C ATOM 6 CG PHE A 1 -8.466 -5.820 8.127 1.00 0.00 C ATOM 7 CD1 PHE A 1 -9.262 -4.886 7.542 1.00 0.00 C ATOM 8 CD2 PHE A 1 -7.832 -5.538 9.298 1.00 0.00 C ATOM 9 CE1 PHE A 1 -9.434 -3.616 8.154 1.00 0.00 C ATOM 10 CE2 PHE A 1 -8.005 -4.268 9.910 1.00 0.00 C ATOM 11 CZ PHE A 1 -8.801 -3.334 9.325 1.00 0.00 C ATOM 0 H1 PHE A 1 -8.015 -8.501 9.361 1.00 0.00 H new ATOM 0 H2 PHE A 1 -9.581 -9.071 9.687 1.00 0.00 H new ATOM 0 H3 PHE A 1 -8.568 -9.929 8.627 1.00 0.00 H new ATOM 0 HA PHE A 1 -10.295 -7.727 8.122 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -7.305 -7.586 7.750 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -8.272 -7.061 6.386 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -9.763 -5.110 6.612 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -7.198 -6.279 9.761 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -10.067 -2.874 7.690 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -7.504 -4.044 10.840 1.00 0.00 H new ATOM 0 HZ PHE A 1 -8.931 -2.368 9.790 1.00 0.00 H new ATOM 21 N ASN A 2 -9.928 -8.465 5.512 1.00 0.00 N ATOM 22 CA ASN A 2 -10.211 -9.190 4.286 1.00 0.00 C ATOM 23 C ASN A 2 -8.983 -10.014 3.891 1.00 0.00 C ATOM 24 O ASN A 2 -9.106 -11.187 3.542 1.00 0.00 O ATOM 25 CB ASN A 2 -10.524 -8.228 3.138 1.00 0.00 C ATOM 26 CG ASN A 2 -11.935 -8.465 2.595 1.00 0.00 C ATOM 27 OD1 ASN A 2 -12.137 -9.105 1.576 1.00 0.00 O ATOM 28 ND2 ASN A 2 -12.897 -7.914 3.330 1.00 0.00 N ATOM 0 H ASN A 2 -9.979 -7.450 5.428 1.00 0.00 H new ATOM 0 HA ASN A 2 -11.074 -9.832 4.465 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -10.432 -7.199 3.485 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -9.795 -8.361 2.338 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -13.873 -8.015 3.051 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -12.659 -7.391 4.172 1.00 0.00 H new ATOM 35 N ALA A 3 -7.829 -9.367 3.960 1.00 0.00 N ATOM 36 CA ALA A 3 -6.581 -10.026 3.614 1.00 0.00 C ATOM 37 C ALA A 3 -5.417 -9.064 3.862 1.00 0.00 C ATOM 38 O ALA A 3 -5.624 -7.866 4.043 1.00 0.00 O ATOM 39 CB ALA A 3 -6.642 -10.506 2.163 1.00 0.00 C ATOM 0 H ALA A 3 -7.732 -8.394 4.250 1.00 0.00 H new ATOM 0 HA ALA A 3 -6.423 -10.904 4.241 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -5.706 -11.000 1.904 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -7.467 -11.208 2.046 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -6.796 -9.652 1.503 1.00 0.00 H new ATOM 45 N PRO A 4 -4.185 -9.641 3.862 1.00 0.00 N ATOM 46 CA PRO A 4 -2.987 -8.849 4.084 1.00 0.00 C ATOM 47 C PRO A 4 -2.638 -8.023 2.845 1.00 0.00 C ATOM 48 O PRO A 4 -1.924 -7.026 2.940 1.00 0.00 O ATOM 49 CB PRO A 4 -1.910 -9.858 4.449 1.00 0.00 C ATOM 50 CG PRO A 4 -2.421 -11.205 3.965 1.00 0.00 C ATOM 51 CD PRO A 4 -3.901 -11.058 3.652 1.00 0.00 C ATOM 0 HA PRO A 4 -3.110 -8.114 4.879 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -0.962 -9.606 3.974 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -1.734 -9.870 5.525 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -1.873 -11.525 3.078 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -2.266 -11.968 4.728 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -4.121 -11.358 2.628 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -4.508 -11.685 4.305 1.00 0.00 H new ATOM 59 N PHE A 5 -3.159 -8.468 1.711 1.00 0.00 N ATOM 60 CA PHE A 5 -2.911 -7.782 0.454 1.00 0.00 C ATOM 61 C PHE A 5 -4.210 -7.227 -0.133 1.00 0.00 C ATOM 62 O PHE A 5 -5.250 -7.247 0.524 1.00 0.00 O ATOM 63 CB PHE A 5 -2.330 -8.817 -0.513 1.00 0.00 C ATOM 64 CG PHE A 5 -0.804 -8.781 -0.620 1.00 0.00 C ATOM 65 CD1 PHE A 5 -0.192 -7.759 -1.276 1.00 0.00 C ATOM 66 CD2 PHE A 5 -0.060 -9.771 -0.058 1.00 0.00 C ATOM 67 CE1 PHE A 5 1.223 -7.725 -1.375 1.00 0.00 C ATOM 68 CE2 PHE A 5 1.356 -9.737 -0.157 1.00 0.00 C ATOM 69 CZ PHE A 5 1.968 -8.716 -0.813 1.00 0.00 C ATOM 0 H PHE A 5 -3.752 -9.295 1.636 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.230 -6.946 0.614 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -2.638 -9.812 -0.192 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -2.757 -8.655 -1.503 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -0.783 -6.973 -1.722 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -0.546 -10.583 0.463 1.00 0.00 H new ATOM 0 HE1 PHE A 5 1.709 -6.913 -1.896 1.00 0.00 H new ATOM 0 HE2 PHE A 5 1.947 -10.523 0.289 1.00 0.00 H new ATOM 0 HZ PHE A 5 3.045 -8.691 -0.888 1.00 0.00 H new ATOM 79 N ASP A 6 -4.108 -6.744 -1.363 1.00 0.00 N ATOM 80 CA ASP A 6 -5.262 -6.184 -2.044 1.00 0.00 C ATOM 81 C ASP A 6 -5.449 -6.893 -3.387 1.00 0.00 C ATOM 82 O ASP A 6 -6.152 -7.900 -3.467 1.00 0.00 O ATOM 83 CB ASP A 6 -5.066 -4.691 -2.323 1.00 0.00 C ATOM 84 CG ASP A 6 -5.363 -3.770 -1.138 1.00 0.00 C ATOM 85 OD1 ASP A 6 -4.555 -3.648 -0.206 1.00 0.00 O ATOM 86 OD2 ASP A 6 -6.493 -3.151 -1.199 1.00 0.00 O ATOM 0 H ASP A 6 -3.244 -6.729 -1.905 1.00 0.00 H new ATOM 0 HA ASP A 6 -6.132 -6.321 -1.402 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -4.037 -4.528 -2.642 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -5.707 -4.405 -3.157 1.00 0.00 H new ATOM 92 N VAL A 7 -4.809 -6.341 -4.407 1.00 0.00 N ATOM 93 CA VAL A 7 -4.898 -6.909 -5.742 1.00 0.00 C ATOM 94 C VAL A 7 -6.338 -7.348 -6.011 1.00 0.00 C ATOM 95 O VAL A 7 -6.669 -8.524 -5.873 1.00 0.00 O ATOM 96 CB VAL A 7 -3.888 -8.049 -5.893 1.00 0.00 C ATOM 97 CG1 VAL A 7 -4.010 -9.046 -4.740 1.00 0.00 C ATOM 98 CG2 VAL A 7 -4.050 -8.750 -7.244 1.00 0.00 C ATOM 0 H VAL A 7 -4.227 -5.507 -4.336 1.00 0.00 H new ATOM 0 HA VAL A 7 -4.641 -6.162 -6.493 1.00 0.00 H new ATOM 0 HB VAL A 7 -2.888 -7.617 -5.858 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -3.281 -9.846 -4.872 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -3.821 -8.535 -3.796 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -5.015 -9.469 -4.729 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -3.320 -9.556 -7.326 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -5.056 -9.162 -7.322 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -3.889 -8.032 -8.048 1.00 0.00 H new ATOM 108 N GLY A 8 -7.157 -6.377 -6.391 1.00 0.00 N ATOM 109 CA GLY A 8 -8.555 -6.648 -6.681 1.00 0.00 C ATOM 110 C GLY A 8 -9.472 -5.769 -5.827 1.00 0.00 C ATOM 111 O GLY A 8 -10.495 -6.235 -5.329 1.00 0.00 O ATOM 0 H GLY A 8 -6.879 -5.402 -6.505 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -8.753 -6.467 -7.738 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -8.773 -7.699 -6.491 1.00 0.00 H new ATOM 115 N ILE A 9 -9.072 -4.514 -5.685 1.00 0.00 N ATOM 116 CA ILE A 9 -9.845 -3.566 -4.901 1.00 0.00 C ATOM 117 C ILE A 9 -9.821 -2.202 -5.592 1.00 0.00 C ATOM 118 O ILE A 9 -9.059 -1.318 -5.204 1.00 0.00 O ATOM 119 CB ILE A 9 -9.344 -3.532 -3.456 1.00 0.00 C ATOM 120 CG1 ILE A 9 -9.526 -4.893 -2.780 1.00 0.00 C ATOM 121 CG2 ILE A 9 -10.017 -2.407 -2.668 1.00 0.00 C ATOM 122 CD1 ILE A 9 -8.228 -5.702 -2.817 1.00 0.00 C ATOM 0 H ILE A 9 -8.222 -4.132 -6.100 1.00 0.00 H new ATOM 0 HA ILE A 9 -10.888 -3.878 -4.845 1.00 0.00 H new ATOM 0 HB ILE A 9 -8.275 -3.320 -3.471 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -9.840 -4.750 -1.746 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -10.319 -5.448 -3.281 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -9.643 -2.406 -1.644 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -9.793 -1.449 -3.138 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -11.096 -2.563 -2.660 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -8.385 -6.664 -2.330 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -7.930 -5.864 -3.853 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -7.443 -5.155 -2.295 1.00 0.00 H new ATOM 134 N LYS A 10 -10.668 -2.072 -6.603 1.00 0.00 N ATOM 135 CA LYS A 10 -10.755 -0.830 -7.351 1.00 0.00 C ATOM 136 C LYS A 10 -11.239 0.287 -6.424 1.00 0.00 C ATOM 137 O LYS A 10 -11.159 0.162 -5.203 1.00 0.00 O ATOM 138 CB LYS A 10 -11.623 -1.014 -8.598 1.00 0.00 C ATOM 139 CG LYS A 10 -11.135 -2.198 -9.436 1.00 0.00 C ATOM 140 CD LYS A 10 -12.310 -2.931 -10.084 1.00 0.00 C ATOM 141 CE LYS A 10 -12.629 -2.347 -11.462 1.00 0.00 C ATOM 142 NZ LYS A 10 -13.327 -1.049 -11.325 1.00 0.00 N ATOM 0 H LYS A 10 -11.300 -2.807 -6.921 1.00 0.00 H new ATOM 0 HA LYS A 10 -9.771 -0.537 -7.717 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -12.660 -1.175 -8.303 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -11.600 -0.105 -9.199 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -10.452 -1.845 -10.208 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -10.574 -2.888 -8.805 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -12.074 -3.991 -10.180 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -13.188 -2.857 -9.442 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -11.708 -2.213 -12.029 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -13.251 -3.044 -12.024 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -13.787 -0.805 -12.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -14.046 -1.119 -10.577 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -12.639 -0.310 -11.076 1.00 0.00 H new ATOM 155 N LEU A 11 -11.731 1.351 -7.040 1.00 0.00 N ATOM 156 CA LEU A 11 -12.228 2.489 -6.285 1.00 0.00 C ATOM 157 C LEU A 11 -13.005 1.986 -5.065 1.00 0.00 C ATOM 158 O LEU A 11 -14.155 1.570 -5.186 1.00 0.00 O ATOM 159 CB LEU A 11 -13.040 3.420 -7.189 1.00 0.00 C ATOM 160 CG LEU A 11 -12.249 4.168 -8.262 1.00 0.00 C ATOM 161 CD1 LEU A 11 -13.131 4.485 -9.472 1.00 0.00 C ATOM 162 CD2 LEU A 11 -11.595 5.426 -7.685 1.00 0.00 C ATOM 0 H LEU A 11 -11.796 1.450 -8.053 1.00 0.00 H new ATOM 0 HA LEU A 11 -11.398 3.089 -5.911 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -13.815 2.832 -7.681 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -13.546 4.153 -6.561 1.00 0.00 H new ATOM 0 HG LEU A 11 -11.446 3.518 -8.609 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -12.544 5.017 -10.221 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -13.509 3.557 -9.900 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -13.969 5.107 -9.158 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -11.039 5.939 -8.469 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -12.366 6.090 -7.293 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -10.914 5.146 -6.881 1.00 0.00 H new ATOM 174 N SER A 12 -12.343 2.043 -3.918 1.00 0.00 N ATOM 175 CA SER A 12 -12.955 1.598 -2.678 1.00 0.00 C ATOM 176 C SER A 12 -11.873 1.281 -1.644 1.00 0.00 C ATOM 177 O SER A 12 -12.120 1.349 -0.441 1.00 0.00 O ATOM 178 CB SER A 12 -13.842 0.374 -2.911 1.00 0.00 C ATOM 179 OG SER A 12 -15.227 0.710 -2.911 1.00 0.00 O ATOM 0 H SER A 12 -11.389 2.391 -3.822 1.00 0.00 H new ATOM 0 HA SER A 12 -13.585 2.403 -2.299 1.00 0.00 H new ATOM 0 HB2 SER A 12 -13.581 -0.087 -3.864 1.00 0.00 H new ATOM 0 HB3 SER A 12 -13.649 -0.367 -2.135 1.00 0.00 H new ATOM 0 HG SER A 12 -15.454 1.162 -3.750 1.00 0.00 H new ATOM 185 N GLY A 13 -10.697 0.940 -2.151 1.00 0.00 N ATOM 186 CA GLY A 13 -9.576 0.613 -1.286 1.00 0.00 C ATOM 187 C GLY A 13 -8.497 1.695 -1.352 1.00 0.00 C ATOM 188 O GLY A 13 -8.566 2.691 -0.632 1.00 0.00 O ATOM 0 H GLY A 13 -10.496 0.883 -3.149 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -9.925 0.505 -0.259 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -9.152 -0.347 -1.582 1.00 0.00 H new ATOM 192 N ALA A 14 -7.525 1.466 -2.224 1.00 0.00 N ATOM 193 CA ALA A 14 -6.434 2.409 -2.393 1.00 0.00 C ATOM 194 C ALA A 14 -5.582 1.987 -3.592 1.00 0.00 C ATOM 195 O ALA A 14 -5.882 2.346 -4.729 1.00 0.00 O ATOM 196 CB ALA A 14 -5.621 2.488 -1.099 1.00 0.00 C ATOM 0 H ALA A 14 -7.471 0.640 -2.821 1.00 0.00 H new ATOM 0 HA ALA A 14 -6.819 3.408 -2.597 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.802 3.196 -1.226 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -6.265 2.820 -0.285 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -5.216 1.504 -0.863 1.00 0.00 H new ATOM 202 N GLN A 15 -4.537 1.227 -3.296 1.00 0.00 N ATOM 203 CA GLN A 15 -3.640 0.752 -4.335 1.00 0.00 C ATOM 204 C GLN A 15 -3.788 -0.761 -4.514 1.00 0.00 C ATOM 205 O GLN A 15 -4.880 -1.304 -4.349 1.00 0.00 O ATOM 206 CB GLN A 15 -2.190 1.126 -4.022 1.00 0.00 C ATOM 207 CG GLN A 15 -1.409 1.419 -5.305 1.00 0.00 C ATOM 208 CD GLN A 15 -0.761 2.804 -5.247 1.00 0.00 C ATOM 209 OE1 GLN A 15 -1.034 3.610 -4.373 1.00 0.00 O ATOM 210 NE2 GLN A 15 0.112 3.033 -6.224 1.00 0.00 N ATOM 0 H GLN A 15 -4.292 0.929 -2.352 1.00 0.00 H new ATOM 0 HA GLN A 15 -3.912 1.238 -5.272 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -2.169 2.000 -3.372 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -1.710 0.312 -3.478 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.640 0.660 -5.449 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -2.078 1.362 -6.164 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.294 2.314 -6.924 1.00 0.00 H new ATOM 0 HE22 GLN A 15 0.600 3.928 -6.273 1.00 0.00 H new ATOM 219 N TYR A 16 -2.675 -1.397 -4.848 1.00 0.00 N ATOM 220 CA TYR A 16 -2.668 -2.836 -5.050 1.00 0.00 C ATOM 221 C TYR A 16 -1.558 -3.500 -4.233 1.00 0.00 C ATOM 222 O TYR A 16 -1.760 -4.567 -3.656 1.00 0.00 O ATOM 223 CB TYR A 16 -2.388 -3.052 -6.539 1.00 0.00 C ATOM 224 CG TYR A 16 -1.315 -2.122 -7.110 1.00 0.00 C ATOM 225 CD1 TYR A 16 -1.658 -0.857 -7.543 1.00 0.00 C ATOM 226 CD2 TYR A 16 -0.005 -2.549 -7.194 1.00 0.00 C ATOM 227 CE1 TYR A 16 -0.649 0.017 -8.081 1.00 0.00 C ATOM 228 CE2 TYR A 16 1.003 -1.673 -7.732 1.00 0.00 C ATOM 229 CZ TYR A 16 0.632 -0.434 -8.149 1.00 0.00 C ATOM 230 OH TYR A 16 1.585 0.393 -8.657 1.00 0.00 O ATOM 0 H TYR A 16 -1.772 -0.943 -4.984 1.00 0.00 H new ATOM 0 HA TYR A 16 -3.616 -3.272 -4.735 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -2.079 -4.086 -6.694 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -3.313 -2.909 -7.097 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -2.683 -0.523 -7.478 1.00 0.00 H new ATOM 0 HD2 TYR A 16 0.264 -3.539 -6.857 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -0.904 1.009 -8.423 1.00 0.00 H new ATOM 0 HE2 TYR A 16 2.032 -1.994 -7.803 1.00 0.00 H new ATOM 0 HH TYR A 16 2.453 -0.061 -8.643 1.00 0.00 H new ATOM 240 N GLN A 17 -0.410 -2.839 -4.209 1.00 0.00 N ATOM 241 CA GLN A 17 0.733 -3.352 -3.472 1.00 0.00 C ATOM 242 C GLN A 17 1.293 -2.271 -2.544 1.00 0.00 C ATOM 243 O GLN A 17 2.308 -2.483 -1.883 1.00 0.00 O ATOM 244 CB GLN A 17 1.812 -3.870 -4.425 1.00 0.00 C ATOM 245 CG GLN A 17 1.575 -5.341 -4.773 1.00 0.00 C ATOM 246 CD GLN A 17 2.572 -6.245 -4.044 1.00 0.00 C ATOM 247 OE1 GLN A 17 3.557 -5.798 -3.480 1.00 0.00 O ATOM 248 NE2 GLN A 17 2.261 -7.537 -4.086 1.00 0.00 N ATOM 0 H GLN A 17 -0.247 -1.953 -4.688 1.00 0.00 H new ATOM 0 HA GLN A 17 0.401 -4.192 -2.862 1.00 0.00 H new ATOM 0 HB2 GLN A 17 1.814 -3.273 -5.337 1.00 0.00 H new ATOM 0 HB3 GLN A 17 2.794 -3.755 -3.966 1.00 0.00 H new ATOM 0 HG2 GLN A 17 0.558 -5.623 -4.502 1.00 0.00 H new ATOM 0 HG3 GLN A 17 1.669 -5.483 -5.850 1.00 0.00 H new ATOM 0 HE21 GLN A 17 1.421 -7.844 -4.576 1.00 0.00 H new ATOM 0 HE22 GLN A 17 2.863 -8.222 -3.628 1.00 0.00 H new ATOM 257 N GLN A 18 0.608 -1.138 -2.525 1.00 0.00 N ATOM 258 CA GLN A 18 1.024 -0.026 -1.690 1.00 0.00 C ATOM 259 C GLN A 18 2.546 0.122 -1.722 1.00 0.00 C ATOM 260 O GLN A 18 3.207 0.005 -0.690 1.00 0.00 O ATOM 261 CB GLN A 18 0.520 -0.198 -0.255 1.00 0.00 C ATOM 262 CG GLN A 18 0.738 1.079 0.560 1.00 0.00 C ATOM 263 CD GLN A 18 -0.585 1.603 1.122 1.00 0.00 C ATOM 264 OE1 GLN A 18 -1.657 1.350 0.595 1.00 0.00 O ATOM 265 NE2 GLN A 18 -0.452 2.346 2.216 1.00 0.00 N ATOM 0 H GLN A 18 -0.233 -0.966 -3.075 1.00 0.00 H new ATOM 0 HA GLN A 18 0.581 0.887 -2.089 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -0.540 -0.450 -0.266 1.00 0.00 H new ATOM 0 HB3 GLN A 18 1.040 -1.030 0.220 1.00 0.00 H new ATOM 0 HG2 GLN A 18 1.431 0.879 1.377 1.00 0.00 H new ATOM 0 HG3 GLN A 18 1.198 1.842 -0.068 1.00 0.00 H new ATOM 0 HE21 GLN A 18 0.475 2.519 2.605 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -1.277 2.743 2.666 1.00 0.00 H new ATOM 274 N HIS A 19 3.059 0.375 -2.916 1.00 0.00 N ATOM 275 CA HIS A 19 4.493 0.539 -3.096 1.00 0.00 C ATOM 276 C HIS A 19 5.204 -0.773 -2.763 1.00 0.00 C ATOM 277 O HIS A 19 5.602 -1.513 -3.661 1.00 0.00 O ATOM 278 CB HIS A 19 5.011 1.721 -2.275 1.00 0.00 C ATOM 279 CG HIS A 19 5.920 2.651 -3.043 1.00 0.00 C ATOM 280 ND1 HIS A 19 7.130 3.099 -2.542 1.00 0.00 N ATOM 281 CD2 HIS A 19 5.785 3.210 -4.280 1.00 0.00 C ATOM 282 CE1 HIS A 19 7.688 3.893 -3.444 1.00 0.00 C ATOM 283 NE2 HIS A 19 6.853 3.960 -4.520 1.00 0.00 N ATOM 0 H HIS A 19 2.508 0.471 -3.769 1.00 0.00 H new ATOM 0 HA HIS A 19 4.709 0.774 -4.138 1.00 0.00 H new ATOM 0 HB2 HIS A 19 4.160 2.289 -1.899 1.00 0.00 H new ATOM 0 HB3 HIS A 19 5.548 1.339 -1.407 1.00 0.00 H new ATOM 0 HD2 HIS A 19 4.950 3.066 -4.950 1.00 0.00 H new ATOM 0 HE1 HIS A 19 8.637 4.398 -3.345 1.00 0.00 H new ATOM 0 HE2 HIS A 19 7.022 4.498 -5.370 1.00 0.00 H new ATOM 291 N GLY A 20 5.345 -1.021 -1.469 1.00 0.00 N ATOM 292 CA GLY A 20 6.003 -2.230 -1.006 1.00 0.00 C ATOM 293 C GLY A 20 6.994 -1.919 0.117 1.00 0.00 C ATOM 294 O GLY A 20 6.915 -2.500 1.198 1.00 0.00 O ATOM 0 H GLY A 20 5.014 -0.405 -0.727 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.257 -2.941 -0.651 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.526 -2.704 -1.836 1.00 0.00 H new ATOM 298 N ARG A 21 7.905 -1.005 -0.178 1.00 0.00 N ATOM 299 CA ARG A 21 8.912 -0.610 0.792 1.00 0.00 C ATOM 300 C ARG A 21 9.901 -1.754 1.028 1.00 0.00 C ATOM 301 O ARG A 21 11.069 -1.655 0.655 1.00 0.00 O ATOM 302 CB ARG A 21 8.268 -0.219 2.124 1.00 0.00 C ATOM 303 CG ARG A 21 8.433 1.278 2.395 1.00 0.00 C ATOM 304 CD ARG A 21 9.391 1.522 3.563 1.00 0.00 C ATOM 305 NE ARG A 21 10.275 2.670 3.262 1.00 0.00 N ATOM 306 CZ ARG A 21 11.205 3.152 4.112 1.00 0.00 C ATOM 307 NH1 ARG A 21 11.384 2.587 5.325 1.00 0.00 N ATOM 308 NH2 ARG A 21 11.941 4.183 3.738 1.00 0.00 N ATOM 0 H ARG A 21 7.967 -0.526 -1.076 1.00 0.00 H new ATOM 0 HA ARG A 21 9.441 0.253 0.388 1.00 0.00 H new ATOM 0 HB2 ARG A 21 7.209 -0.475 2.109 1.00 0.00 H new ATOM 0 HB3 ARG A 21 8.722 -0.791 2.933 1.00 0.00 H new ATOM 0 HG2 ARG A 21 8.811 1.774 1.501 1.00 0.00 H new ATOM 0 HG3 ARG A 21 7.462 1.720 2.618 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.825 1.718 4.474 1.00 0.00 H new ATOM 0 HD3 ARG A 21 9.990 0.630 3.745 1.00 0.00 H new ATOM 0 HE ARG A 21 10.175 3.125 2.355 1.00 0.00 H new ATOM 0 HH11 ARG A 21 10.814 1.789 5.605 1.00 0.00 H new ATOM 0 HH12 ARG A 21 12.090 2.958 5.961 1.00 0.00 H new ATOM 0 HH21 ARG A 21 11.802 4.602 2.819 1.00 0.00 H new ATOM 0 HH22 ARG A 21 12.649 4.560 4.369 1.00 0.00 H new ATOM 321 N ALA A 22 9.396 -2.812 1.645 1.00 0.00 N ATOM 322 CA ALA A 22 10.221 -3.973 1.933 1.00 0.00 C ATOM 323 C ALA A 22 9.708 -5.169 1.129 1.00 0.00 C ATOM 324 O ALA A 22 8.506 -5.432 1.097 1.00 0.00 O ATOM 325 CB ALA A 22 10.218 -4.238 3.440 1.00 0.00 C ATOM 0 H ALA A 22 8.427 -2.890 1.953 1.00 0.00 H new ATOM 0 HA ALA A 22 11.254 -3.795 1.635 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.837 -5.109 3.658 1.00 0.00 H new ATOM 0 HB2 ALA A 22 10.618 -3.369 3.963 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.198 -4.425 3.774 1.00 0.00 H new ATOM 331 N LEU A 23 10.644 -5.865 0.501 1.00 0.00 N ATOM 332 CA LEU A 23 10.302 -7.028 -0.301 1.00 0.00 C ATOM 333 C LEU A 23 11.218 -8.191 0.080 1.00 0.00 C ATOM 334 O LEU A 23 12.394 -7.989 0.379 1.00 0.00 O ATOM 335 CB LEU A 23 10.337 -6.680 -1.790 1.00 0.00 C ATOM 336 CG LEU A 23 11.708 -6.315 -2.363 1.00 0.00 C ATOM 337 CD1 LEU A 23 12.474 -7.569 -2.790 1.00 0.00 C ATOM 338 CD2 LEU A 23 11.574 -5.308 -3.506 1.00 0.00 C ATOM 0 H LEU A 23 11.640 -5.646 0.531 1.00 0.00 H new ATOM 0 HA LEU A 23 9.280 -7.346 -0.095 1.00 0.00 H new ATOM 0 HB2 LEU A 23 9.946 -7.529 -2.350 1.00 0.00 H new ATOM 0 HB3 LEU A 23 9.659 -5.844 -1.963 1.00 0.00 H new ATOM 0 HG LEU A 23 12.290 -5.834 -1.577 1.00 0.00 H new ATOM 0 HD11 LEU A 23 13.445 -7.282 -3.194 1.00 0.00 H new ATOM 0 HD12 LEU A 23 12.617 -8.219 -1.927 1.00 0.00 H new ATOM 0 HD13 LEU A 23 11.906 -8.100 -3.554 1.00 0.00 H new ATOM 0 HD21 LEU A 23 12.563 -5.066 -3.895 1.00 0.00 H new ATOM 0 HD22 LEU A 23 10.967 -5.739 -4.302 1.00 0.00 H new ATOM 0 HD23 LEU A 23 11.097 -4.400 -3.137 1.00 0.00 H new HETATM 350 N NH2 A 224 10.644 -9.386 0.058 1.00 0.00 N TER 353 NH2 A 224