USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 177 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 1 PHE N :NH3+ -139:sc= 0.425 (180deg=-0.000174) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 HIS :FLIP no HD1:sc= -0.134 F(o=-0.73,f=-0.13) USER MOD Single : A 11 GLN : amide:sc= 0 K(o=0,f=-0.97) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 HIS : no HD1:sc= -0.348 X(o=-0.35,f=-0.35) USER MOD Single : A 20 HIS : no HE2:sc= 0.244 K(o=0.24,f=-1.5) USER MOD Single : A 22 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 23 HIS : no HD1:sc= -0.156 X(o=-0.16,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -14.535 2.121 -2.460 1.00 0.00 N ATOM 2 CA PHE A 1 -14.892 0.676 -2.464 1.00 0.00 C ATOM 3 C PHE A 1 -16.319 0.452 -2.035 1.00 0.00 C ATOM 4 O PHE A 1 -17.024 1.384 -1.649 1.00 0.00 O ATOM 5 CB PHE A 1 -13.880 -0.174 -1.627 1.00 0.00 C ATOM 6 CG PHE A 1 -13.892 0.124 -0.140 1.00 0.00 C ATOM 7 CD1 PHE A 1 -13.175 1.211 0.388 1.00 0.00 C ATOM 8 CD2 PHE A 1 -14.623 -0.695 0.738 1.00 0.00 C ATOM 9 CE1 PHE A 1 -13.205 1.486 1.761 1.00 0.00 C ATOM 10 CE2 PHE A 1 -14.655 -0.425 2.111 1.00 0.00 C ATOM 11 CZ PHE A 1 -13.950 0.670 2.623 1.00 0.00 C ATOM 0 H1 PHE A 1 -13.960 2.339 -3.299 1.00 0.00 H new ATOM 0 H2 PHE A 1 -15.403 2.693 -2.477 1.00 0.00 H new ATOM 0 H3 PHE A 1 -13.992 2.342 -1.601 1.00 0.00 H new ATOM 0 HA PHE A 1 -14.817 0.327 -3.494 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -14.102 -1.231 -1.775 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -12.875 -0.002 -2.012 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -12.595 1.840 -0.271 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -15.167 -1.543 0.348 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -12.654 2.327 2.155 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -15.223 -1.061 2.774 1.00 0.00 H new ATOM 0 HZ PHE A 1 -13.980 0.886 3.681 1.00 0.00 H new ATOM 23 N GLU A 2 -16.777 -0.821 -2.108 1.00 0.00 N ATOM 24 CA GLU A 2 -18.114 -1.217 -1.737 1.00 0.00 C ATOM 25 C GLU A 2 -18.094 -1.563 -0.274 1.00 0.00 C ATOM 26 O GLU A 2 -18.401 -0.721 0.570 1.00 0.00 O ATOM 27 CB GLU A 2 -18.629 -2.419 -2.567 1.00 0.00 C ATOM 28 CG GLU A 2 -18.812 -2.069 -4.055 1.00 0.00 C ATOM 29 CD GLU A 2 -19.344 -3.286 -4.810 1.00 0.00 C ATOM 30 OE1 GLU A 2 -20.477 -3.735 -4.490 1.00 0.00 O ATOM 31 OE2 GLU A 2 -18.625 -3.782 -5.719 1.00 0.00 O ATOM 0 H GLU A 2 -16.201 -1.597 -2.434 1.00 0.00 H new ATOM 0 HA GLU A 2 -18.798 -0.393 -1.940 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -17.927 -3.248 -2.475 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -19.580 -2.760 -2.157 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -19.504 -1.233 -4.159 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -17.861 -1.751 -4.483 1.00 0.00 H new ATOM 38 N ASP A 3 -17.712 -2.817 0.054 1.00 0.00 N ATOM 39 CA ASP A 3 -17.583 -3.270 1.409 1.00 0.00 C ATOM 40 C ASP A 3 -16.559 -4.361 1.351 1.00 0.00 C ATOM 41 O ASP A 3 -16.819 -5.482 0.916 1.00 0.00 O ATOM 42 CB ASP A 3 -18.890 -3.736 2.118 1.00 0.00 C ATOM 43 CG ASP A 3 -19.728 -4.742 1.315 1.00 0.00 C ATOM 44 OD1 ASP A 3 -20.293 -4.348 0.260 1.00 0.00 O ATOM 45 OD2 ASP A 3 -19.822 -5.916 1.763 1.00 0.00 O ATOM 0 H ASP A 3 -17.488 -3.531 -0.639 1.00 0.00 H new ATOM 0 HA ASP A 3 -17.293 -2.426 2.035 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -18.628 -4.184 3.076 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -19.504 -2.861 2.332 1.00 0.00 H new ATOM 50 N LEU A 4 -15.336 -4.002 1.778 1.00 0.00 N ATOM 51 CA LEU A 4 -14.188 -4.870 1.825 1.00 0.00 C ATOM 52 C LEU A 4 -13.739 -4.890 3.257 1.00 0.00 C ATOM 53 O LEU A 4 -14.095 -3.984 4.011 1.00 0.00 O ATOM 54 CB LEU A 4 -13.010 -4.340 0.966 1.00 0.00 C ATOM 55 CG LEU A 4 -13.307 -4.232 -0.547 1.00 0.00 C ATOM 56 CD1 LEU A 4 -12.131 -3.554 -1.276 1.00 0.00 C ATOM 57 CD2 LEU A 4 -13.646 -5.592 -1.186 1.00 0.00 C ATOM 0 H LEU A 4 -15.132 -3.059 2.109 1.00 0.00 H new ATOM 0 HA LEU A 4 -14.463 -5.851 1.438 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -12.723 -3.356 1.337 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -12.152 -4.997 1.107 1.00 0.00 H new ATOM 0 HG LEU A 4 -14.197 -3.612 -0.657 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -12.354 -3.485 -2.341 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -11.980 -2.553 -0.871 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -11.226 -4.144 -1.133 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -13.845 -5.455 -2.249 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -12.805 -6.273 -1.059 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -14.528 -6.011 -0.702 1.00 0.00 H new ATOM 69 N PRO A 5 -12.964 -5.883 3.694 1.00 0.00 N ATOM 70 CA PRO A 5 -12.465 -5.964 5.052 1.00 0.00 C ATOM 71 C PRO A 5 -11.318 -5.014 5.234 1.00 0.00 C ATOM 72 O PRO A 5 -10.938 -4.315 4.296 1.00 0.00 O ATOM 73 CB PRO A 5 -11.996 -7.426 5.201 1.00 0.00 C ATOM 74 CG PRO A 5 -12.706 -8.158 4.060 1.00 0.00 C ATOM 75 CD PRO A 5 -12.660 -7.113 2.965 1.00 0.00 C ATOM 0 HA PRO A 5 -13.215 -5.696 5.797 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -10.912 -7.509 5.116 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -12.272 -7.837 6.172 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -12.190 -9.075 3.775 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -13.727 -8.435 4.322 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -11.682 -7.070 2.485 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -13.391 -7.313 2.182 1.00 0.00 H new ATOM 83 N ASN A 6 -10.757 -5.014 6.456 1.00 0.00 N ATOM 84 CA ASN A 6 -9.698 -4.132 6.892 1.00 0.00 C ATOM 85 C ASN A 6 -8.425 -4.461 6.166 1.00 0.00 C ATOM 86 O ASN A 6 -7.792 -3.580 5.588 1.00 0.00 O ATOM 87 CB ASN A 6 -9.420 -4.241 8.413 1.00 0.00 C ATOM 88 CG ASN A 6 -10.676 -3.828 9.191 1.00 0.00 C ATOM 89 OD1 ASN A 6 -11.110 -2.672 9.111 1.00 0.00 O ATOM 90 ND2 ASN A 6 -11.264 -4.800 9.953 1.00 0.00 N ATOM 0 H ASN A 6 -11.053 -5.662 7.186 1.00 0.00 H new ATOM 0 HA ASN A 6 -10.030 -3.118 6.671 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -9.139 -5.262 8.670 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -8.582 -3.601 8.688 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -12.103 -4.587 10.492 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -10.863 -5.737 9.982 1.00 0.00 H new ATOM 97 N PHE A 7 -8.055 -5.763 6.158 1.00 0.00 N ATOM 98 CA PHE A 7 -6.859 -6.273 5.525 1.00 0.00 C ATOM 99 C PHE A 7 -7.091 -6.512 4.054 1.00 0.00 C ATOM 100 O PHE A 7 -6.183 -6.944 3.346 1.00 0.00 O ATOM 101 CB PHE A 7 -6.386 -7.600 6.164 1.00 0.00 C ATOM 102 CG PHE A 7 -6.070 -7.362 7.617 1.00 0.00 C ATOM 103 CD1 PHE A 7 -4.929 -6.622 7.981 1.00 0.00 C ATOM 104 CD2 PHE A 7 -6.919 -7.842 8.628 1.00 0.00 C ATOM 105 CE1 PHE A 7 -4.646 -6.367 9.327 1.00 0.00 C ATOM 106 CE2 PHE A 7 -6.640 -7.587 9.976 1.00 0.00 C ATOM 107 CZ PHE A 7 -5.502 -6.848 10.326 1.00 0.00 C ATOM 0 H PHE A 7 -8.608 -6.491 6.609 1.00 0.00 H new ATOM 0 HA PHE A 7 -6.088 -5.515 5.667 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -7.160 -8.361 6.067 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.504 -7.975 5.644 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.266 -6.248 7.214 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -7.796 -8.414 8.363 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -3.768 -5.799 9.596 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -7.301 -7.959 10.745 1.00 0.00 H new ATOM 0 HZ PHE A 7 -5.285 -6.649 11.365 1.00 0.00 H new ATOM 117 N GLY A 8 -8.309 -6.185 3.558 1.00 0.00 N ATOM 118 CA GLY A 8 -8.653 -6.217 2.159 1.00 0.00 C ATOM 119 C GLY A 8 -8.362 -4.894 1.509 1.00 0.00 C ATOM 120 O GLY A 8 -8.800 -4.652 0.385 1.00 0.00 O ATOM 0 H GLY A 8 -9.082 -5.888 4.153 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -8.090 -7.005 1.659 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -9.710 -6.459 2.045 1.00 0.00 H new ATOM 124 N HIS A 9 -7.611 -4.009 2.209 1.00 0.00 N ATOM 125 CA HIS A 9 -7.131 -2.748 1.699 1.00 0.00 C ATOM 126 C HIS A 9 -5.627 -2.759 1.714 1.00 0.00 C ATOM 127 O HIS A 9 -4.990 -2.079 0.911 1.00 0.00 O ATOM 128 CB HIS A 9 -7.614 -1.553 2.550 1.00 0.00 C ATOM 129 CG HIS A 9 -9.112 -1.463 2.611 1.00 0.00 C ATOM 130 ND1 HIS A 9 -9.943 -1.444 3.689 1.00 0.00 N flip ATOM 131 CD2 HIS A 9 -9.932 -1.391 1.505 1.00 0.00 C flip ATOM 132 CE1 HIS A 9 -11.262 -1.363 3.284 1.00 0.00 C flip ATOM 133 NE2 HIS A 9 -11.205 -1.334 1.966 1.00 0.00 N flip ATOM 0 H HIS A 9 -7.326 -4.180 3.173 1.00 0.00 H new ATOM 0 HA HIS A 9 -7.523 -2.629 0.689 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -7.217 -1.646 3.561 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -7.214 -0.629 2.134 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -9.620 -1.382 0.471 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -12.143 -1.331 3.908 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -12.026 -1.275 1.363 1.00 0.00 H new ATOM 141 N ILE A 10 -5.025 -3.549 2.636 1.00 0.00 N ATOM 142 CA ILE A 10 -3.595 -3.661 2.833 1.00 0.00 C ATOM 143 C ILE A 10 -3.041 -4.522 1.738 1.00 0.00 C ATOM 144 O ILE A 10 -1.985 -4.228 1.185 1.00 0.00 O ATOM 145 CB ILE A 10 -3.233 -4.225 4.213 1.00 0.00 C ATOM 146 CG1 ILE A 10 -3.332 -3.123 5.298 1.00 0.00 C ATOM 147 CG2 ILE A 10 -1.798 -4.811 4.250 1.00 0.00 C ATOM 148 CD1 ILE A 10 -4.738 -2.721 5.749 1.00 0.00 C ATOM 0 H ILE A 10 -5.558 -4.138 3.276 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.155 -2.665 2.795 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.947 -5.024 4.413 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.777 -3.459 6.174 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.828 -2.232 4.924 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.589 -5.198 5.247 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.716 -5.619 3.523 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.079 -4.029 4.006 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.668 -1.943 6.509 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.300 -2.344 4.895 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.249 -3.589 6.165 1.00 0.00 H new ATOM 160 N GLN A 11 -3.768 -5.600 1.383 1.00 0.00 N ATOM 161 CA GLN A 11 -3.370 -6.538 0.352 1.00 0.00 C ATOM 162 C GLN A 11 -3.356 -5.910 -1.023 1.00 0.00 C ATOM 163 O GLN A 11 -2.621 -6.354 -1.900 1.00 0.00 O ATOM 164 CB GLN A 11 -4.258 -7.809 0.315 1.00 0.00 C ATOM 165 CG GLN A 11 -5.717 -7.567 -0.118 1.00 0.00 C ATOM 166 CD GLN A 11 -6.521 -8.871 -0.038 1.00 0.00 C ATOM 167 OE1 GLN A 11 -6.019 -9.913 0.397 1.00 0.00 O ATOM 168 NE2 GLN A 11 -7.815 -8.790 -0.480 1.00 0.00 N ATOM 0 H GLN A 11 -4.659 -5.834 1.820 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.356 -6.832 0.621 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -3.807 -8.530 -0.366 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -4.259 -8.263 1.306 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -6.173 -6.811 0.522 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -5.741 -7.179 -1.136 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -8.180 -7.904 -0.830 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -8.414 -9.616 -0.459 1.00 0.00 H new ATOM 177 N VAL A 12 -4.161 -4.836 -1.223 1.00 0.00 N ATOM 178 CA VAL A 12 -4.341 -4.146 -2.479 1.00 0.00 C ATOM 179 C VAL A 12 -3.122 -3.317 -2.795 1.00 0.00 C ATOM 180 O VAL A 12 -2.794 -3.100 -3.960 1.00 0.00 O ATOM 181 CB VAL A 12 -5.589 -3.267 -2.452 1.00 0.00 C ATOM 182 CG1 VAL A 12 -5.790 -2.515 -3.787 1.00 0.00 C ATOM 183 CG2 VAL A 12 -6.804 -4.167 -2.141 1.00 0.00 C ATOM 0 H VAL A 12 -4.715 -4.428 -0.469 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.475 -4.894 -3.261 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.476 -2.505 -1.681 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.688 -1.901 -3.727 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.927 -1.878 -3.979 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -5.897 -3.235 -4.598 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -7.709 -3.560 -2.116 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -6.899 -4.930 -2.914 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -6.663 -4.647 -1.173 1.00 0.00 H new ATOM 193 N LYS A 13 -2.406 -2.843 -1.751 1.00 0.00 N ATOM 194 CA LYS A 13 -1.287 -1.941 -1.907 1.00 0.00 C ATOM 195 C LYS A 13 -0.060 -2.617 -2.363 1.00 0.00 C ATOM 196 O LYS A 13 0.798 -2.013 -3.003 1.00 0.00 O ATOM 197 CB LYS A 13 -0.990 -1.122 -0.631 1.00 0.00 C ATOM 198 CG LYS A 13 -0.086 -1.742 0.449 1.00 0.00 C ATOM 199 CD LYS A 13 1.381 -1.309 0.302 1.00 0.00 C ATOM 200 CE LYS A 13 2.334 -2.082 1.219 1.00 0.00 C ATOM 201 NZ LYS A 13 3.737 -1.659 0.999 1.00 0.00 N ATOM 0 H LYS A 13 -2.604 -3.088 -0.781 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.601 -1.249 -2.688 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -0.538 -0.180 -0.940 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -1.944 -0.879 -0.164 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.451 -1.453 1.435 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -0.149 -2.829 0.392 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.692 -1.447 -0.734 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.462 -0.244 0.519 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.059 -1.915 2.260 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.238 -3.151 1.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.365 -2.196 1.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 4.003 -1.841 0.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 3.829 -0.643 1.201 1.00 0.00 H new ATOM 215 N VAL A 14 0.016 -3.916 -2.053 1.00 0.00 N ATOM 216 CA VAL A 14 1.100 -4.785 -2.401 1.00 0.00 C ATOM 217 C VAL A 14 1.083 -4.981 -3.890 1.00 0.00 C ATOM 218 O VAL A 14 2.110 -5.127 -4.553 1.00 0.00 O ATOM 219 CB VAL A 14 0.887 -6.148 -1.757 1.00 0.00 C ATOM 220 CG1 VAL A 14 2.005 -7.125 -2.154 1.00 0.00 C ATOM 221 CG2 VAL A 14 0.753 -5.950 -0.239 1.00 0.00 C ATOM 0 H VAL A 14 -0.718 -4.392 -1.530 1.00 0.00 H new ATOM 0 HA VAL A 14 2.041 -4.351 -2.064 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.033 -6.606 -2.119 1.00 0.00 H new ATOM 0 HG11 VAL A 14 1.829 -8.091 -1.681 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.013 -7.248 -3.237 1.00 0.00 H new ATOM 0 HG13 VAL A 14 2.967 -6.730 -1.826 1.00 0.00 H new ATOM 0 HG21 VAL A 14 0.600 -6.916 0.242 1.00 0.00 H new ATOM 0 HG22 VAL A 14 1.662 -5.492 0.150 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -0.098 -5.302 -0.030 1.00 0.00 H new ATOM 231 N PHE A 15 -0.156 -4.973 -4.412 1.00 0.00 N ATOM 232 CA PHE A 15 -0.485 -5.300 -5.782 1.00 0.00 C ATOM 233 C PHE A 15 -0.207 -4.110 -6.659 1.00 0.00 C ATOM 234 O PHE A 15 0.118 -4.259 -7.836 1.00 0.00 O ATOM 235 CB PHE A 15 -1.968 -5.712 -5.989 1.00 0.00 C ATOM 236 CG PHE A 15 -2.415 -6.889 -5.149 1.00 0.00 C ATOM 237 CD1 PHE A 15 -1.537 -7.852 -4.606 1.00 0.00 C ATOM 238 CD2 PHE A 15 -3.796 -7.042 -4.920 1.00 0.00 C ATOM 239 CE1 PHE A 15 -2.029 -8.923 -3.847 1.00 0.00 C ATOM 240 CE2 PHE A 15 -4.289 -8.109 -4.160 1.00 0.00 C ATOM 241 CZ PHE A 15 -3.405 -9.051 -3.623 1.00 0.00 C ATOM 0 H PHE A 15 -0.976 -4.727 -3.858 1.00 0.00 H new ATOM 0 HA PHE A 15 0.134 -6.158 -6.045 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -2.605 -4.857 -5.762 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -2.122 -5.953 -7.041 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -0.474 -7.763 -4.777 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -4.486 -6.324 -5.338 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -1.346 -9.650 -3.434 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -5.351 -8.205 -3.988 1.00 0.00 H new ATOM 0 HZ PHE A 15 -3.783 -9.875 -3.037 1.00 0.00 H new ATOM 251 N ASN A 16 -0.305 -2.892 -6.075 1.00 0.00 N ATOM 252 CA ASN A 16 -0.003 -1.641 -6.724 1.00 0.00 C ATOM 253 C ASN A 16 1.500 -1.499 -6.800 1.00 0.00 C ATOM 254 O ASN A 16 2.043 -1.104 -7.831 1.00 0.00 O ATOM 255 CB ASN A 16 -0.617 -0.451 -5.936 1.00 0.00 C ATOM 256 CG ASN A 16 -0.490 0.871 -6.712 1.00 0.00 C ATOM 257 OD1 ASN A 16 -1.092 1.029 -7.780 1.00 0.00 O ATOM 258 ND2 ASN A 16 0.314 1.825 -6.152 1.00 0.00 N ATOM 0 H ASN A 16 -0.608 -2.774 -5.108 1.00 0.00 H new ATOM 0 HA ASN A 16 -0.433 -1.632 -7.726 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.668 -0.654 -5.732 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.117 -0.357 -4.972 1.00 0.00 H new ATOM 0 HD21 ASN A 16 0.441 2.723 -6.619 1.00 0.00 H new ATOM 0 HD22 ASN A 16 0.786 1.639 -5.267 1.00 0.00 H new ATOM 265 N HIS A 17 2.198 -1.842 -5.689 1.00 0.00 N ATOM 266 CA HIS A 17 3.604 -1.767 -5.499 1.00 0.00 C ATOM 267 C HIS A 17 4.316 -2.806 -6.330 1.00 0.00 C ATOM 268 O HIS A 17 3.724 -3.798 -6.755 1.00 0.00 O ATOM 269 CB HIS A 17 3.930 -1.942 -3.996 1.00 0.00 C ATOM 270 CG HIS A 17 5.382 -1.999 -3.629 1.00 0.00 C ATOM 271 ND1 HIS A 17 6.286 -0.961 -3.712 1.00 0.00 N ATOM 272 CD2 HIS A 17 6.082 -3.071 -3.182 1.00 0.00 C ATOM 273 CE1 HIS A 17 7.482 -1.459 -3.307 1.00 0.00 C ATOM 274 NE2 HIS A 17 7.407 -2.735 -2.975 1.00 0.00 N ATOM 0 H HIS A 17 1.724 -2.201 -4.860 1.00 0.00 H new ATOM 0 HA HIS A 17 3.956 -0.789 -5.827 1.00 0.00 H new ATOM 0 HB2 HIS A 17 3.472 -1.118 -3.449 1.00 0.00 H new ATOM 0 HB3 HIS A 17 3.454 -2.859 -3.648 1.00 0.00 H new ATOM 0 HD2 HIS A 17 5.663 -4.051 -3.011 1.00 0.00 H new ATOM 0 HE1 HIS A 17 8.391 -0.878 -3.261 1.00 0.00 H new ATOM 0 HE2 HIS A 17 8.159 -3.338 -2.641 1.00 0.00 H new ATOM 282 N GLY A 18 5.621 -2.577 -6.585 1.00 0.00 N ATOM 283 CA GLY A 18 6.436 -3.486 -7.337 1.00 0.00 C ATOM 284 C GLY A 18 7.835 -3.188 -6.918 1.00 0.00 C ATOM 285 O GLY A 18 8.296 -3.692 -5.895 1.00 0.00 O ATOM 0 H GLY A 18 6.118 -1.746 -6.263 1.00 0.00 H new ATOM 0 HA2 GLY A 18 6.172 -4.522 -7.123 1.00 0.00 H new ATOM 0 HA3 GLY A 18 6.305 -3.339 -8.409 1.00 0.00 H new ATOM 289 N GLU A 19 8.531 -2.344 -7.719 1.00 0.00 N ATOM 290 CA GLU A 19 9.872 -1.854 -7.484 1.00 0.00 C ATOM 291 C GLU A 19 10.883 -2.970 -7.437 1.00 0.00 C ATOM 292 O GLU A 19 11.315 -3.394 -6.365 1.00 0.00 O ATOM 293 CB GLU A 19 10.016 -0.928 -6.248 1.00 0.00 C ATOM 294 CG GLU A 19 9.109 0.314 -6.327 1.00 0.00 C ATOM 295 CD GLU A 19 9.355 1.220 -5.120 1.00 0.00 C ATOM 296 OE1 GLU A 19 10.514 1.687 -4.957 1.00 0.00 O ATOM 297 OE2 GLU A 19 8.388 1.464 -4.352 1.00 0.00 O ATOM 0 H GLU A 19 8.134 -1.980 -8.585 1.00 0.00 H new ATOM 0 HA GLU A 19 10.084 -1.227 -8.350 1.00 0.00 H new ATOM 0 HB2 GLU A 19 9.775 -1.492 -5.347 1.00 0.00 H new ATOM 0 HB3 GLU A 19 11.054 -0.609 -6.157 1.00 0.00 H new ATOM 0 HG2 GLU A 19 9.307 0.861 -7.249 1.00 0.00 H new ATOM 0 HG3 GLU A 19 8.063 0.009 -6.356 1.00 0.00 H new ATOM 304 N HIS A 20 11.277 -3.465 -8.633 1.00 0.00 N ATOM 305 CA HIS A 20 12.234 -4.532 -8.787 1.00 0.00 C ATOM 306 C HIS A 20 13.597 -3.925 -8.996 1.00 0.00 C ATOM 307 O HIS A 20 13.755 -2.705 -9.009 1.00 0.00 O ATOM 308 CB HIS A 20 11.859 -5.483 -9.953 1.00 0.00 C ATOM 309 CG HIS A 20 11.559 -4.788 -11.256 1.00 0.00 C ATOM 310 ND1 HIS A 20 12.505 -4.260 -12.109 1.00 0.00 N ATOM 311 CD2 HIS A 20 10.355 -4.523 -11.833 1.00 0.00 C ATOM 312 CE1 HIS A 20 11.831 -3.709 -13.149 1.00 0.00 C ATOM 313 NE2 HIS A 20 10.525 -3.843 -13.026 1.00 0.00 N ATOM 0 H HIS A 20 10.919 -3.113 -9.521 1.00 0.00 H new ATOM 0 HA HIS A 20 12.235 -5.142 -7.884 1.00 0.00 H new ATOM 0 HB2 HIS A 20 12.678 -6.184 -10.110 1.00 0.00 H new ATOM 0 HB3 HIS A 20 10.988 -6.070 -9.660 1.00 0.00 H new ATOM 0 HD1 HIS A 20 13.517 -4.280 -11.982 1.00 0.00 H new ATOM 0 HD2 HIS A 20 9.399 -4.805 -11.417 1.00 0.00 H new ATOM 0 HE1 HIS A 20 12.309 -3.217 -13.983 1.00 0.00 H new ATOM 321 N ILE A 21 14.627 -4.793 -9.139 1.00 0.00 N ATOM 322 CA ILE A 21 16.014 -4.419 -9.212 1.00 0.00 C ATOM 323 C ILE A 21 16.385 -4.130 -10.649 1.00 0.00 C ATOM 324 O ILE A 21 15.522 -3.986 -11.515 1.00 0.00 O ATOM 325 CB ILE A 21 16.899 -5.511 -8.614 1.00 0.00 C ATOM 326 CG1 ILE A 21 16.660 -6.892 -9.278 1.00 0.00 C ATOM 327 CG2 ILE A 21 16.645 -5.536 -7.091 1.00 0.00 C ATOM 328 CD1 ILE A 21 17.682 -7.957 -8.869 1.00 0.00 C ATOM 0 H ILE A 21 14.484 -5.801 -9.207 1.00 0.00 H new ATOM 0 HA ILE A 21 16.175 -3.514 -8.626 1.00 0.00 H new ATOM 0 HB ILE A 21 17.948 -5.287 -8.809 1.00 0.00 H new ATOM 0 HG12 ILE A 21 15.661 -7.242 -9.019 1.00 0.00 H new ATOM 0 HG13 ILE A 21 16.685 -6.774 -10.361 1.00 0.00 H new ATOM 0 HG21 ILE A 21 17.263 -6.307 -6.632 1.00 0.00 H new ATOM 0 HG22 ILE A 21 16.898 -4.566 -6.664 1.00 0.00 H new ATOM 0 HG23 ILE A 21 15.594 -5.753 -6.901 1.00 0.00 H new ATOM 0 HD11 ILE A 21 17.451 -8.896 -9.373 1.00 0.00 H new ATOM 0 HD12 ILE A 21 18.682 -7.630 -9.153 1.00 0.00 H new ATOM 0 HD13 ILE A 21 17.641 -8.105 -7.790 1.00 0.00 H new ATOM 340 N HIS A 22 17.706 -4.022 -10.927 1.00 0.00 N ATOM 341 CA HIS A 22 18.248 -3.751 -12.236 1.00 0.00 C ATOM 342 C HIS A 22 18.239 -5.013 -13.053 1.00 0.00 C ATOM 343 O HIS A 22 17.887 -4.987 -14.231 1.00 0.00 O ATOM 344 CB HIS A 22 19.703 -3.228 -12.154 1.00 0.00 C ATOM 345 CG HIS A 22 20.323 -2.927 -13.493 1.00 0.00 C ATOM 346 ND1 HIS A 22 19.911 -1.914 -14.332 1.00 0.00 N ATOM 347 CD2 HIS A 22 21.320 -3.574 -14.156 1.00 0.00 C ATOM 348 CE1 HIS A 22 20.677 -1.996 -15.448 1.00 0.00 C ATOM 349 NE2 HIS A 22 21.546 -2.987 -15.389 1.00 0.00 N ATOM 0 H HIS A 22 18.426 -4.128 -10.212 1.00 0.00 H new ATOM 0 HA HIS A 22 17.627 -2.984 -12.700 1.00 0.00 H new ATOM 0 HB2 HIS A 22 19.719 -2.323 -11.546 1.00 0.00 H new ATOM 0 HB3 HIS A 22 20.316 -3.968 -11.640 1.00 0.00 H new ATOM 0 HD2 HIS A 22 21.860 -4.427 -13.773 1.00 0.00 H new ATOM 0 HE1 HIS A 22 20.586 -1.326 -16.290 1.00 0.00 H new ATOM 0 HE2 HIS A 22 22.231 -3.260 -16.094 1.00 0.00 H new ATOM 357 N HIS A 23 18.633 -6.131 -12.400 1.00 0.00 N ATOM 358 CA HIS A 23 18.763 -7.464 -12.941 1.00 0.00 C ATOM 359 C HIS A 23 20.040 -7.560 -13.790 1.00 0.00 C ATOM 360 O HIS A 23 20.081 -6.949 -14.891 1.00 0.00 O ATOM 361 CB HIS A 23 17.548 -8.022 -13.729 1.00 0.00 C ATOM 362 CG HIS A 23 16.254 -7.991 -12.960 1.00 0.00 C ATOM 363 ND1 HIS A 23 15.394 -6.913 -12.921 1.00 0.00 N ATOM 364 CD2 HIS A 23 15.678 -8.950 -12.185 1.00 0.00 C ATOM 365 CE1 HIS A 23 14.352 -7.273 -12.131 1.00 0.00 C ATOM 366 NE2 HIS A 23 14.479 -8.500 -11.661 1.00 0.00 N ATOM 367 OXT HIS A 23 20.992 -8.254 -13.341 1.00 0.00 O ATOM 0 H HIS A 23 18.881 -6.101 -11.411 1.00 0.00 H new ATOM 0 HA HIS A 23 18.817 -8.106 -12.062 1.00 0.00 H new ATOM 0 HB2 HIS A 23 17.427 -7.446 -14.647 1.00 0.00 H new ATOM 0 HB3 HIS A 23 17.760 -9.050 -14.023 1.00 0.00 H new ATOM 0 HD2 HIS A 23 16.099 -9.928 -12.004 1.00 0.00 H new ATOM 0 HE1 HIS A 23 13.513 -6.629 -11.911 1.00 0.00 H new ATOM 0 HE2 HIS A 23 13.837 -9.004 -11.049 1.00 0.00 H new TER 375 HIS A 23