USER MOD reduce.3.24.130724 H: found=0, std=0, add=157, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 156 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+ 179:sc= 0.109 (180deg=0.0858) USER MOD Single : A 3 SER OG : rot 14:sc= 0.85 USER MOD Single : A 7 HIS : no HD1:sc= -0.149 K(o=-0.15,f=-0.86) USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 SER OG : rot -66:sc= 0.156 USER MOD Single : A 14 THR OG1 : rot 72:sc= 0.887 USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 18 HIS : no HD1:sc= -0.566 K(o=-0.57,f=-2.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -11.351 -9.437 7.210 1.00 0.00 N ATOM 2 CA PHE A 1 -10.003 -8.814 7.336 1.00 0.00 C ATOM 3 C PHE A 1 -9.932 -7.577 6.446 1.00 0.00 C ATOM 4 O PHE A 1 -8.858 -7.196 5.982 1.00 0.00 O ATOM 5 CB PHE A 1 -8.935 -9.825 6.914 1.00 0.00 C ATOM 6 CG PHE A 1 -9.090 -10.139 5.446 1.00 0.00 C ATOM 7 CD1 PHE A 1 -10.153 -10.940 5.010 1.00 0.00 C ATOM 8 CD2 PHE A 1 -8.172 -9.631 4.518 1.00 0.00 C ATOM 9 CE1 PHE A 1 -10.298 -11.232 3.649 1.00 0.00 C ATOM 10 CE2 PHE A 1 -8.316 -9.923 3.157 1.00 0.00 C ATOM 11 CZ PHE A 1 -9.380 -10.724 2.722 1.00 0.00 C ATOM 0 H1 PHE A 1 -11.396 -10.290 7.803 1.00 0.00 H new ATOM 0 H2 PHE A 1 -12.077 -8.760 7.521 1.00 0.00 H new ATOM 0 H3 PHE A 1 -11.522 -9.696 6.217 1.00 0.00 H new ATOM 0 HA PHE A 1 -9.828 -8.520 8.371 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -7.941 -9.422 7.107 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -9.029 -10.737 7.504 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -10.861 -11.333 5.725 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -7.352 -9.013 4.853 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -11.118 -11.849 3.314 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -7.607 -9.531 2.442 1.00 0.00 H new ATOM 0 HZ PHE A 1 -9.492 -10.950 1.672 1.00 0.00 H new ATOM 23 N LEU A 2 -11.084 -6.956 6.212 1.00 0.00 N ATOM 24 CA LEU A 2 -11.145 -5.762 5.375 1.00 0.00 C ATOM 25 C LEU A 2 -10.975 -4.506 6.225 1.00 0.00 C ATOM 26 O LEU A 2 -11.955 -3.853 6.584 1.00 0.00 O ATOM 27 CB LEU A 2 -12.487 -5.706 4.636 1.00 0.00 C ATOM 28 CG LEU A 2 -13.627 -6.078 5.598 1.00 0.00 C ATOM 29 CD1 LEU A 2 -14.886 -5.285 5.235 1.00 0.00 C ATOM 30 CD2 LEU A 2 -13.927 -7.578 5.489 1.00 0.00 C ATOM 0 H LEU A 2 -11.983 -7.257 6.588 1.00 0.00 H new ATOM 0 HA LEU A 2 -10.335 -5.808 4.647 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -12.650 -4.706 4.234 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -12.475 -6.392 3.789 1.00 0.00 H new ATOM 0 HG LEU A 2 -13.325 -5.840 6.618 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -15.693 -5.550 5.918 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -14.679 -4.218 5.315 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -15.183 -5.522 4.213 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -14.735 -7.838 6.172 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -14.224 -7.816 4.468 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -13.035 -8.147 5.749 1.00 0.00 H new ATOM 42 N SER A 3 -9.728 -4.176 6.542 1.00 0.00 N ATOM 43 CA SER A 3 -9.442 -2.997 7.350 1.00 0.00 C ATOM 44 C SER A 3 -7.936 -2.792 7.483 1.00 0.00 C ATOM 45 O SER A 3 -7.476 -1.702 7.828 1.00 0.00 O ATOM 46 CB SER A 3 -10.066 -3.150 8.739 1.00 0.00 C ATOM 47 OG SER A 3 -11.456 -2.867 8.662 1.00 0.00 O ATOM 0 H SER A 3 -8.904 -4.704 6.254 1.00 0.00 H new ATOM 0 HA SER A 3 -9.873 -2.127 6.855 1.00 0.00 H new ATOM 0 HB2 SER A 3 -9.909 -4.162 9.111 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.584 -2.473 9.444 1.00 0.00 H new ATOM 0 HG SER A 3 -11.738 -2.863 7.723 1.00 0.00 H new ATOM 53 N LEU A 4 -7.172 -3.846 7.209 1.00 0.00 N ATOM 54 CA LEU A 4 -5.719 -3.778 7.300 1.00 0.00 C ATOM 55 C LEU A 4 -5.105 -3.608 5.912 1.00 0.00 C ATOM 56 O LEU A 4 -3.890 -3.471 5.773 1.00 0.00 O ATOM 57 CB LEU A 4 -5.189 -5.063 7.950 1.00 0.00 C ATOM 58 CG LEU A 4 -4.941 -4.831 9.444 1.00 0.00 C ATOM 59 CD1 LEU A 4 -6.259 -4.466 10.133 1.00 0.00 C ATOM 60 CD2 LEU A 4 -4.379 -6.110 10.070 1.00 0.00 C ATOM 0 H LEU A 4 -7.535 -4.755 6.923 1.00 0.00 H new ATOM 0 HA LEU A 4 -5.441 -2.918 7.909 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.907 -5.872 7.813 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -4.264 -5.372 7.463 1.00 0.00 H new ATOM 0 HG LEU A 4 -4.228 -4.016 9.571 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -6.081 -4.301 11.196 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -6.663 -3.557 9.688 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -6.973 -5.280 10.007 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -4.202 -5.947 11.133 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -5.094 -6.923 9.942 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -3.440 -6.372 9.582 1.00 0.00 H new ATOM 72 N ILE A 5 -5.954 -3.624 4.888 1.00 0.00 N ATOM 73 CA ILE A 5 -5.485 -3.479 3.518 1.00 0.00 C ATOM 74 C ILE A 5 -5.085 -2.033 3.213 1.00 0.00 C ATOM 75 O ILE A 5 -4.138 -1.795 2.463 1.00 0.00 O ATOM 76 CB ILE A 5 -6.573 -3.930 2.538 1.00 0.00 C ATOM 77 CG1 ILE A 5 -7.243 -5.203 3.067 1.00 0.00 C ATOM 78 CG2 ILE A 5 -5.945 -4.216 1.174 1.00 0.00 C ATOM 79 CD1 ILE A 5 -6.174 -6.240 3.425 1.00 0.00 C ATOM 0 H ILE A 5 -6.964 -3.735 4.982 1.00 0.00 H new ATOM 0 HA ILE A 5 -4.603 -4.109 3.401 1.00 0.00 H new ATOM 0 HB ILE A 5 -7.319 -3.141 2.437 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -7.846 -4.970 3.945 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -7.919 -5.609 2.315 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -6.719 -4.537 0.477 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -5.469 -3.311 0.796 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -5.199 -5.004 1.275 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -6.655 -7.143 3.801 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -5.590 -6.482 2.537 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -5.515 -5.834 4.193 1.00 0.00 H new ATOM 91 N PRO A 6 -5.782 -1.071 3.763 1.00 0.00 N ATOM 92 CA PRO A 6 -5.481 0.374 3.525 1.00 0.00 C ATOM 93 C PRO A 6 -4.039 0.730 3.882 1.00 0.00 C ATOM 94 O PRO A 6 -3.432 1.601 3.258 1.00 0.00 O ATOM 95 CB PRO A 6 -6.474 1.116 4.432 1.00 0.00 C ATOM 96 CG PRO A 6 -7.575 0.142 4.691 1.00 0.00 C ATOM 97 CD PRO A 6 -6.927 -1.241 4.671 1.00 0.00 C ATOM 0 HA PRO A 6 -5.584 0.642 2.473 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.999 1.429 5.362 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -6.851 2.017 3.948 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -8.050 0.337 5.653 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.352 0.220 3.930 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.607 -1.549 5.667 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.617 -2.002 4.308 1.00 0.00 H new ATOM 105 N HIS A 7 -3.497 0.053 4.890 1.00 0.00 N ATOM 106 CA HIS A 7 -2.128 0.308 5.320 1.00 0.00 C ATOM 107 C HIS A 7 -1.134 -0.271 4.317 1.00 0.00 C ATOM 108 O HIS A 7 -0.099 0.334 4.036 1.00 0.00 O ATOM 109 CB HIS A 7 -1.896 -0.320 6.697 1.00 0.00 C ATOM 110 CG HIS A 7 -2.497 0.558 7.761 1.00 0.00 C ATOM 111 ND1 HIS A 7 -3.586 1.379 7.513 1.00 0.00 N ATOM 112 CD2 HIS A 7 -2.172 0.755 9.080 1.00 0.00 C ATOM 113 CE1 HIS A 7 -3.875 2.025 8.657 1.00 0.00 C ATOM 114 NE2 HIS A 7 -3.044 1.681 9.644 1.00 0.00 N ATOM 0 H HIS A 7 -3.981 -0.671 5.420 1.00 0.00 H new ATOM 0 HA HIS A 7 -1.975 1.386 5.379 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -2.344 -1.313 6.735 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -0.828 -0.445 6.875 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -1.362 0.266 9.601 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -4.681 2.736 8.764 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -3.048 2.023 10.605 1.00 0.00 H new ATOM 122 N ALA A 8 -1.454 -1.444 3.782 1.00 0.00 N ATOM 123 CA ALA A 8 -0.581 -2.095 2.813 1.00 0.00 C ATOM 124 C ALA A 8 -0.269 -1.153 1.654 1.00 0.00 C ATOM 125 O ALA A 8 0.871 -1.073 1.195 1.00 0.00 O ATOM 126 CB ALA A 8 -1.247 -3.363 2.278 1.00 0.00 C ATOM 0 H ALA A 8 -2.306 -1.961 4.001 1.00 0.00 H new ATOM 0 HA ALA A 8 0.351 -2.359 3.313 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.588 -3.843 1.555 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.440 -4.048 3.103 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.188 -3.103 1.794 1.00 0.00 H new ATOM 132 N ILE A 9 -1.291 -0.445 1.183 1.00 0.00 N ATOM 133 CA ILE A 9 -1.116 0.487 0.075 1.00 0.00 C ATOM 134 C ILE A 9 -0.074 1.546 0.419 1.00 0.00 C ATOM 135 O ILE A 9 0.771 1.890 -0.406 1.00 0.00 O ATOM 136 CB ILE A 9 -2.447 1.168 -0.248 1.00 0.00 C ATOM 137 CG1 ILE A 9 -3.493 0.104 -0.590 1.00 0.00 C ATOM 138 CG2 ILE A 9 -2.264 2.104 -1.444 1.00 0.00 C ATOM 139 CD1 ILE A 9 -4.880 0.749 -0.639 1.00 0.00 C ATOM 0 H ILE A 9 -2.242 -0.498 1.548 1.00 0.00 H new ATOM 0 HA ILE A 9 -0.772 -0.075 -0.793 1.00 0.00 H new ATOM 0 HB ILE A 9 -2.780 1.743 0.616 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.260 -0.355 -1.551 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -3.476 -0.691 0.156 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.212 2.589 -1.675 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -1.518 2.861 -1.203 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -1.931 1.529 -2.308 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -5.625 -0.008 -0.883 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -5.112 1.187 0.332 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -4.892 1.528 -1.401 1.00 0.00 H new ATOM 151 N ASN A 10 -0.142 2.062 1.642 1.00 0.00 N ATOM 152 CA ASN A 10 0.800 3.085 2.084 1.00 0.00 C ATOM 153 C ASN A 10 2.223 2.729 1.662 1.00 0.00 C ATOM 154 O ASN A 10 2.864 3.472 0.919 1.00 0.00 O ATOM 155 CB ASN A 10 0.738 3.230 3.605 1.00 0.00 C ATOM 156 CG ASN A 10 1.465 4.498 4.037 1.00 0.00 C ATOM 157 OD1 ASN A 10 0.945 5.601 3.867 1.00 0.00 O ATOM 158 ND2 ASN A 10 2.644 4.408 4.589 1.00 0.00 N ATOM 0 H ASN A 10 -0.834 1.791 2.341 1.00 0.00 H new ATOM 0 HA ASN A 10 0.523 4.030 1.617 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -0.301 3.267 3.933 1.00 0.00 H new ATOM 0 HB3 ASN A 10 1.192 2.361 4.080 1.00 0.00 H new ATOM 0 HD21 ASN A 10 3.136 5.252 4.881 1.00 0.00 H new ATOM 0 HD22 ASN A 10 3.073 3.493 4.729 1.00 0.00 H new ATOM 165 N ALA A 11 2.711 1.590 2.143 1.00 0.00 N ATOM 166 CA ALA A 11 4.061 1.148 1.812 1.00 0.00 C ATOM 167 C ALA A 11 4.292 1.200 0.304 1.00 0.00 C ATOM 168 O ALA A 11 5.341 1.651 -0.156 1.00 0.00 O ATOM 169 CB ALA A 11 4.279 -0.281 2.313 1.00 0.00 C ATOM 0 H ALA A 11 2.196 0.960 2.759 1.00 0.00 H new ATOM 0 HA ALA A 11 4.770 1.818 2.298 1.00 0.00 H new ATOM 0 HB1 ALA A 11 5.289 -0.604 2.062 1.00 0.00 H new ATOM 0 HB2 ALA A 11 4.146 -0.312 3.394 1.00 0.00 H new ATOM 0 HB3 ALA A 11 3.557 -0.947 1.840 1.00 0.00 H new ATOM 175 N VAL A 12 3.308 0.735 -0.459 1.00 0.00 N ATOM 176 CA VAL A 12 3.417 0.730 -1.911 1.00 0.00 C ATOM 177 C VAL A 12 3.462 2.156 -2.452 1.00 0.00 C ATOM 178 O VAL A 12 4.425 2.551 -3.111 1.00 0.00 O ATOM 179 CB VAL A 12 2.227 -0.010 -2.522 1.00 0.00 C ATOM 180 CG1 VAL A 12 2.326 0.034 -4.047 1.00 0.00 C ATOM 181 CG2 VAL A 12 2.239 -1.467 -2.053 1.00 0.00 C ATOM 0 H VAL A 12 2.431 0.359 -0.097 1.00 0.00 H new ATOM 0 HA VAL A 12 4.341 0.221 -2.184 1.00 0.00 H new ATOM 0 HB VAL A 12 1.300 0.468 -2.205 1.00 0.00 H new ATOM 0 HG11 VAL A 12 1.477 -0.494 -4.482 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.319 1.071 -4.382 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.252 -0.444 -4.365 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.391 -1.996 -2.488 1.00 0.00 H new ATOM 0 HG22 VAL A 12 3.166 -1.944 -2.371 1.00 0.00 H new ATOM 0 HG23 VAL A 12 2.168 -1.500 -0.966 1.00 0.00 H new ATOM 191 N SER A 13 2.414 2.921 -2.171 1.00 0.00 N ATOM 192 CA SER A 13 2.340 4.301 -2.635 1.00 0.00 C ATOM 193 C SER A 13 3.664 5.019 -2.403 1.00 0.00 C ATOM 194 O SER A 13 3.933 6.058 -3.007 1.00 0.00 O ATOM 195 CB SER A 13 1.217 5.036 -1.899 1.00 0.00 C ATOM 196 OG SER A 13 1.772 5.818 -0.849 1.00 0.00 O ATOM 0 H SER A 13 1.608 2.612 -1.627 1.00 0.00 H new ATOM 0 HA SER A 13 2.131 4.296 -3.705 1.00 0.00 H new ATOM 0 HB2 SER A 13 0.670 5.675 -2.593 1.00 0.00 H new ATOM 0 HB3 SER A 13 0.502 4.319 -1.495 1.00 0.00 H new ATOM 0 HG SER A 13 2.158 5.227 -0.170 1.00 0.00 H new ATOM 202 N THR A 14 4.490 4.458 -1.525 1.00 0.00 N ATOM 203 CA THR A 14 5.786 5.055 -1.223 1.00 0.00 C ATOM 204 C THR A 14 6.810 4.659 -2.272 1.00 0.00 C ATOM 205 O THR A 14 7.589 5.485 -2.747 1.00 0.00 O ATOM 206 CB THR A 14 6.264 4.602 0.158 1.00 0.00 C ATOM 207 OG1 THR A 14 5.155 4.528 1.041 1.00 0.00 O ATOM 208 CG2 THR A 14 7.288 5.600 0.702 1.00 0.00 C ATOM 0 H THR A 14 4.287 3.599 -1.014 1.00 0.00 H new ATOM 0 HA THR A 14 5.676 6.139 -1.228 1.00 0.00 H new ATOM 0 HB THR A 14 6.729 3.620 0.076 1.00 0.00 H new ATOM 0 HG1 THR A 14 4.594 3.762 0.798 1.00 0.00 H new ATOM 0 HG21 THR A 14 7.626 5.274 1.686 1.00 0.00 H new ATOM 0 HG22 THR A 14 8.140 5.653 0.024 1.00 0.00 H new ATOM 0 HG23 THR A 14 6.828 6.585 0.784 1.00 0.00 H new ATOM 216 N LEU A 15 6.794 3.389 -2.629 1.00 0.00 N ATOM 217 CA LEU A 15 7.715 2.873 -3.629 1.00 0.00 C ATOM 218 C LEU A 15 7.557 3.659 -4.926 1.00 0.00 C ATOM 219 O LEU A 15 8.541 4.037 -5.561 1.00 0.00 O ATOM 220 CB LEU A 15 7.435 1.383 -3.877 1.00 0.00 C ATOM 221 CG LEU A 15 8.462 0.519 -3.132 1.00 0.00 C ATOM 222 CD1 LEU A 15 7.896 -0.887 -2.929 1.00 0.00 C ATOM 223 CD2 LEU A 15 9.753 0.431 -3.952 1.00 0.00 C ATOM 0 H LEU A 15 6.155 2.694 -2.243 1.00 0.00 H new ATOM 0 HA LEU A 15 8.738 2.984 -3.268 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.428 1.134 -3.542 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.477 1.171 -4.945 1.00 0.00 H new ATOM 0 HG LEU A 15 8.676 0.971 -2.163 1.00 0.00 H new ATOM 0 HD11 LEU A 15 8.626 -1.500 -2.400 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.978 -0.829 -2.344 1.00 0.00 H new ATOM 0 HD13 LEU A 15 7.680 -1.336 -3.899 1.00 0.00 H new ATOM 0 HD21 LEU A 15 10.480 -0.183 -3.421 1.00 0.00 H new ATOM 0 HD22 LEU A 15 9.538 -0.018 -4.922 1.00 0.00 H new ATOM 0 HD23 LEU A 15 10.160 1.431 -4.098 1.00 0.00 H new ATOM 235 N VAL A 16 6.309 3.907 -5.305 1.00 0.00 N ATOM 236 CA VAL A 16 6.028 4.654 -6.519 1.00 0.00 C ATOM 237 C VAL A 16 6.545 6.083 -6.397 1.00 0.00 C ATOM 238 O VAL A 16 6.704 6.785 -7.396 1.00 0.00 O ATOM 239 CB VAL A 16 4.530 4.666 -6.787 1.00 0.00 C ATOM 240 CG1 VAL A 16 4.271 4.887 -8.281 1.00 0.00 C ATOM 241 CG2 VAL A 16 3.919 3.331 -6.354 1.00 0.00 C ATOM 0 H VAL A 16 5.482 3.603 -4.791 1.00 0.00 H new ATOM 0 HA VAL A 16 6.537 4.169 -7.352 1.00 0.00 H new ATOM 0 HB VAL A 16 4.072 5.476 -6.219 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.197 4.895 -8.467 1.00 0.00 H new ATOM 0 HG12 VAL A 16 4.699 5.842 -8.587 1.00 0.00 H new ATOM 0 HG13 VAL A 16 4.733 4.082 -8.853 1.00 0.00 H new ATOM 0 HG21 VAL A 16 2.846 3.342 -6.547 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.381 2.520 -6.917 1.00 0.00 H new ATOM 0 HG23 VAL A 16 4.094 3.179 -5.289 1.00 0.00 H new ATOM 251 N HIS A 17 6.808 6.509 -5.164 1.00 0.00 N ATOM 252 CA HIS A 17 7.306 7.855 -4.926 1.00 0.00 C ATOM 253 C HIS A 17 8.759 7.978 -5.374 1.00 0.00 C ATOM 254 O HIS A 17 9.099 8.838 -6.185 1.00 0.00 O ATOM 255 CB HIS A 17 7.196 8.200 -3.437 1.00 0.00 C ATOM 256 CG HIS A 17 7.219 9.695 -3.261 1.00 0.00 C ATOM 257 ND1 HIS A 17 6.059 10.449 -3.194 1.00 0.00 N ATOM 258 CD2 HIS A 17 8.254 10.588 -3.139 1.00 0.00 C ATOM 259 CE1 HIS A 17 6.419 11.736 -3.038 1.00 0.00 C ATOM 260 NE2 HIS A 17 7.746 11.877 -2.999 1.00 0.00 N ATOM 0 H HIS A 17 6.685 5.945 -4.323 1.00 0.00 H new ATOM 0 HA HIS A 17 6.700 8.552 -5.505 1.00 0.00 H new ATOM 0 HB2 HIS A 17 6.274 7.790 -3.026 1.00 0.00 H new ATOM 0 HB3 HIS A 17 8.020 7.746 -2.887 1.00 0.00 H new ATOM 0 HD2 HIS A 17 9.303 10.330 -3.150 1.00 0.00 H new ATOM 0 HE1 HIS A 17 5.720 12.555 -2.955 1.00 0.00 H new ATOM 0 HE2 HIS A 17 8.274 12.743 -2.890 1.00 0.00 H new ATOM 268 N HIS A 18 9.612 7.109 -4.840 1.00 0.00 N ATOM 269 CA HIS A 18 11.029 7.126 -5.191 1.00 0.00 C ATOM 270 C HIS A 18 11.275 6.327 -6.467 1.00 0.00 C ATOM 271 O HIS A 18 11.684 6.880 -7.487 1.00 0.00 O ATOM 272 CB HIS A 18 11.856 6.534 -4.047 1.00 0.00 C ATOM 273 CG HIS A 18 13.291 6.965 -4.184 1.00 0.00 C ATOM 274 ND1 HIS A 18 13.846 7.308 -5.408 1.00 0.00 N ATOM 275 CD2 HIS A 18 14.297 7.115 -3.261 1.00 0.00 C ATOM 276 CE1 HIS A 18 15.130 7.644 -5.190 1.00 0.00 C ATOM 277 NE2 HIS A 18 15.457 7.543 -3.899 1.00 0.00 N ATOM 0 H HIS A 18 9.350 6.389 -4.167 1.00 0.00 H new ATOM 0 HA HIS A 18 11.331 8.160 -5.361 1.00 0.00 H new ATOM 0 HB2 HIS A 18 11.457 6.864 -3.088 1.00 0.00 H new ATOM 0 HB3 HIS A 18 11.790 5.446 -4.062 1.00 0.00 H new ATOM 0 HD2 HIS A 18 14.202 6.929 -2.201 1.00 0.00 H new ATOM 0 HE1 HIS A 18 15.814 7.957 -5.965 1.00 0.00 H new ATOM 0 HE2 HIS A 18 16.363 7.738 -3.472 1.00 0.00 H new ATOM 285 N PHE A 19 11.024 5.024 -6.401 1.00 0.00 N ATOM 286 CA PHE A 19 11.221 4.157 -7.558 1.00 0.00 C ATOM 287 C PHE A 19 10.259 4.538 -8.681 1.00 0.00 C ATOM 288 O PHE A 19 10.061 3.766 -9.620 1.00 0.00 O ATOM 289 CB PHE A 19 10.996 2.694 -7.158 1.00 0.00 C ATOM 290 CG PHE A 19 12.268 2.123 -6.573 1.00 0.00 C ATOM 291 CD1 PHE A 19 12.695 2.523 -5.301 1.00 0.00 C ATOM 292 CD2 PHE A 19 13.019 1.193 -7.303 1.00 0.00 C ATOM 293 CE1 PHE A 19 13.872 1.993 -4.759 1.00 0.00 C ATOM 294 CE2 PHE A 19 14.196 0.663 -6.761 1.00 0.00 C ATOM 295 CZ PHE A 19 14.622 1.064 -5.489 1.00 0.00 C ATOM 0 H PHE A 19 10.686 4.547 -5.565 1.00 0.00 H new ATOM 0 HA PHE A 19 12.243 4.281 -7.915 1.00 0.00 H new ATOM 0 HB2 PHE A 19 10.187 2.626 -6.430 1.00 0.00 H new ATOM 0 HB3 PHE A 19 10.691 2.112 -8.028 1.00 0.00 H new ATOM 0 HD1 PHE A 19 12.116 3.240 -4.738 1.00 0.00 H new ATOM 0 HD2 PHE A 19 12.690 0.885 -8.284 1.00 0.00 H new ATOM 0 HE1 PHE A 19 14.201 2.301 -3.778 1.00 0.00 H new ATOM 0 HE2 PHE A 19 14.775 -0.055 -7.324 1.00 0.00 H new ATOM 0 HZ PHE A 19 15.530 0.656 -5.071 1.00 0.00 H new HETATM 305 N NH2 A 20 9.647 5.690 -8.642 1.00 0.00 N TER 308 NH2 A 20