USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 180 hydrogens (5 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 7 ASN : amide:sc= -0.169 K(o=-0.17,f=-1.4) USER MOD Single : A 10 HIS : no HD1:sc= -0.914 K(o=-0.91,f=-0.35) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.279) USER MOD Single : A 17 ASN : amide:sc= -0.0969 K(o=-0.097,f=-1.8!) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 21 HIS : no HD1:sc= -0.0546 X(o=-0.055,f=-0.013) USER MOD Single : A 23 HIS : no HD1:sc= -2.92! C(o=-2.9!,f=-2.8!) USER MOD Single : A 24 HIS : no HD1:sc=-0.00712 X(o=-0.0071,f=-0.26) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -9.907 15.184 -4.459 1.00 0.00 C HETATM 2 O ACE A 1 -10.251 15.844 -5.437 1.00 0.00 O HETATM 3 CH3 ACE A 1 -8.632 15.516 -3.747 1.00 0.00 C HETATM 0 H1 ACE A 1 -8.850 15.772 -2.710 1.00 0.00 H new HETATM 0 H2 ACE A 1 -7.964 14.655 -3.776 1.00 0.00 H new HETATM 0 H3 ACE A 1 -8.152 16.363 -4.236 1.00 0.00 H new ATOM 7 N PHE A 2 -10.661 14.149 -4.009 1.00 0.00 N ATOM 8 CA PHE A 2 -10.386 13.317 -2.857 1.00 0.00 C ATOM 9 C PHE A 2 -9.632 12.106 -3.330 1.00 0.00 C ATOM 10 O PHE A 2 -9.391 11.934 -4.525 1.00 0.00 O ATOM 11 CB PHE A 2 -11.679 12.827 -2.154 1.00 0.00 C ATOM 12 CG PHE A 2 -12.500 14.005 -1.703 1.00 0.00 C ATOM 13 CD1 PHE A 2 -12.071 14.801 -0.627 1.00 0.00 C ATOM 14 CD2 PHE A 2 -13.703 14.331 -2.353 1.00 0.00 C ATOM 15 CE1 PHE A 2 -12.826 15.904 -0.211 1.00 0.00 C ATOM 16 CE2 PHE A 2 -14.460 15.434 -1.939 1.00 0.00 C ATOM 17 CZ PHE A 2 -14.022 16.222 -0.868 1.00 0.00 C ATOM 0 H PHE A 2 -11.522 13.874 -4.482 1.00 0.00 H new ATOM 0 HA PHE A 2 -9.818 13.912 -2.142 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -12.261 12.208 -2.837 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -11.423 12.203 -1.298 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -11.150 14.559 -0.116 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -14.046 13.726 -3.179 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -12.487 16.510 0.616 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -15.382 15.677 -2.446 1.00 0.00 H new ATOM 0 HZ PHE A 2 -14.605 17.073 -0.549 1.00 0.00 H new ATOM 27 N GLU A 3 -9.245 11.226 -2.374 1.00 0.00 N ATOM 28 CA GLU A 3 -8.627 9.955 -2.659 1.00 0.00 C ATOM 29 C GLU A 3 -9.723 8.930 -2.517 1.00 0.00 C ATOM 30 O GLU A 3 -9.723 8.093 -1.615 1.00 0.00 O ATOM 31 CB GLU A 3 -7.430 9.657 -1.723 1.00 0.00 C ATOM 32 CG GLU A 3 -6.569 8.464 -2.178 1.00 0.00 C ATOM 33 CD GLU A 3 -5.353 8.317 -1.265 1.00 0.00 C ATOM 34 OE1 GLU A 3 -5.552 8.126 -0.035 1.00 0.00 O ATOM 35 OE2 GLU A 3 -4.207 8.390 -1.784 1.00 0.00 O ATOM 0 H GLU A 3 -9.365 11.404 -1.377 1.00 0.00 H new ATOM 0 HA GLU A 3 -8.199 9.945 -3.661 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -6.800 10.545 -1.659 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -7.806 9.460 -0.719 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -7.161 7.549 -2.158 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -6.245 8.611 -3.208 1.00 0.00 H new ATOM 42 N ASP A 4 -10.710 9.013 -3.442 1.00 0.00 N ATOM 43 CA ASP A 4 -11.875 8.164 -3.510 1.00 0.00 C ATOM 44 C ASP A 4 -11.558 6.964 -4.364 1.00 0.00 C ATOM 45 O ASP A 4 -12.201 5.920 -4.258 1.00 0.00 O ATOM 46 CB ASP A 4 -13.123 8.924 -4.051 1.00 0.00 C ATOM 47 CG ASP A 4 -12.837 9.711 -5.335 1.00 0.00 C ATOM 48 OD1 ASP A 4 -12.723 9.075 -6.417 1.00 0.00 O ATOM 49 OD2 ASP A 4 -12.733 10.965 -5.248 1.00 0.00 O ATOM 0 H ASP A 4 -10.694 9.712 -4.184 1.00 0.00 H new ATOM 0 HA ASP A 4 -12.127 7.839 -2.501 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -13.923 8.208 -4.241 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -13.484 9.610 -3.284 1.00 0.00 H new ATOM 54 N LEU A 5 -10.511 7.104 -5.207 1.00 0.00 N ATOM 55 CA LEU A 5 -9.946 6.078 -6.043 1.00 0.00 C ATOM 56 C LEU A 5 -9.087 5.187 -5.159 1.00 0.00 C ATOM 57 O LEU A 5 -8.742 5.619 -4.057 1.00 0.00 O ATOM 58 CB LEU A 5 -9.153 6.656 -7.262 1.00 0.00 C ATOM 59 CG LEU A 5 -8.248 7.914 -7.071 1.00 0.00 C ATOM 60 CD1 LEU A 5 -9.018 9.253 -7.020 1.00 0.00 C ATOM 61 CD2 LEU A 5 -7.229 7.803 -5.924 1.00 0.00 C ATOM 0 H LEU A 5 -10.026 7.995 -5.311 1.00 0.00 H new ATOM 0 HA LEU A 5 -10.747 5.492 -6.495 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -8.521 5.856 -7.648 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -9.879 6.892 -8.040 1.00 0.00 H new ATOM 0 HG LEU A 5 -7.665 7.930 -7.992 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -8.313 10.073 -6.885 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -9.565 9.394 -7.952 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -9.720 9.237 -6.186 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.645 8.722 -5.866 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -7.756 7.648 -4.983 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -6.563 6.961 -6.110 1.00 0.00 H new ATOM 73 N PRO A 6 -8.748 3.947 -5.533 1.00 0.00 N ATOM 74 CA PRO A 6 -8.080 3.013 -4.636 1.00 0.00 C ATOM 75 C PRO A 6 -6.576 3.209 -4.644 1.00 0.00 C ATOM 76 O PRO A 6 -5.843 2.259 -4.912 1.00 0.00 O ATOM 77 CB PRO A 6 -8.481 1.632 -5.184 1.00 0.00 C ATOM 78 CG PRO A 6 -8.688 1.867 -6.681 1.00 0.00 C ATOM 79 CD PRO A 6 -9.303 3.265 -6.706 1.00 0.00 C ATOM 0 HA PRO A 6 -8.371 3.149 -3.594 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -7.704 0.890 -5.001 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -9.391 1.264 -4.709 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -7.749 1.825 -7.233 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -9.351 1.123 -7.122 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -9.048 3.792 -7.626 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -10.391 3.218 -6.657 1.00 0.00 H new ATOM 87 N ASN A 7 -6.103 4.425 -4.289 1.00 0.00 N ATOM 88 CA ASN A 7 -4.742 4.694 -3.890 1.00 0.00 C ATOM 89 C ASN A 7 -4.737 4.716 -2.381 1.00 0.00 C ATOM 90 O ASN A 7 -3.676 4.711 -1.760 1.00 0.00 O ATOM 91 CB ASN A 7 -4.201 6.050 -4.403 1.00 0.00 C ATOM 92 CG ASN A 7 -3.992 6.013 -5.925 1.00 0.00 C ATOM 93 OD1 ASN A 7 -4.084 4.963 -6.570 1.00 0.00 O ATOM 94 ND2 ASN A 7 -3.686 7.215 -6.502 1.00 0.00 N ATOM 0 H ASN A 7 -6.692 5.258 -4.279 1.00 0.00 H new ATOM 0 HA ASN A 7 -4.098 3.925 -4.318 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -4.900 6.846 -4.147 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -3.258 6.282 -3.907 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -3.522 7.271 -7.507 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -3.621 8.055 -5.927 1.00 0.00 H new ATOM 101 N PHE A 8 -5.949 4.705 -1.768 1.00 0.00 N ATOM 102 CA PHE A 8 -6.179 4.557 -0.354 1.00 0.00 C ATOM 103 C PHE A 8 -6.180 3.080 -0.030 1.00 0.00 C ATOM 104 O PHE A 8 -5.888 2.688 1.097 1.00 0.00 O ATOM 105 CB PHE A 8 -7.543 5.186 0.051 1.00 0.00 C ATOM 106 CG PHE A 8 -7.756 5.216 1.546 1.00 0.00 C ATOM 107 CD1 PHE A 8 -6.847 5.876 2.391 1.00 0.00 C ATOM 108 CD2 PHE A 8 -8.870 4.575 2.117 1.00 0.00 C ATOM 109 CE1 PHE A 8 -7.042 5.889 3.778 1.00 0.00 C ATOM 110 CE2 PHE A 8 -9.068 4.587 3.503 1.00 0.00 C ATOM 111 CZ PHE A 8 -8.153 5.244 4.334 1.00 0.00 C ATOM 0 H PHE A 8 -6.817 4.806 -2.294 1.00 0.00 H new ATOM 0 HA PHE A 8 -5.394 5.071 0.201 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -7.599 6.202 -0.339 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -8.350 4.621 -0.415 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -5.990 6.378 1.967 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -9.580 4.068 1.480 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -6.336 6.396 4.418 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -9.926 4.090 3.931 1.00 0.00 H new ATOM 0 HZ PHE A 8 -8.304 5.253 5.403 1.00 0.00 H new ATOM 121 N GLY A 9 -6.496 2.224 -1.031 1.00 0.00 N ATOM 122 CA GLY A 9 -6.445 0.788 -0.898 1.00 0.00 C ATOM 123 C GLY A 9 -5.047 0.310 -1.170 1.00 0.00 C ATOM 124 O GLY A 9 -4.586 -0.660 -0.572 1.00 0.00 O ATOM 0 H GLY A 9 -6.794 2.537 -1.955 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.753 0.494 0.105 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.142 0.322 -1.595 1.00 0.00 H new ATOM 128 N HIS A 10 -4.344 1.007 -2.093 1.00 0.00 N ATOM 129 CA HIS A 10 -2.996 0.701 -2.514 1.00 0.00 C ATOM 130 C HIS A 10 -1.999 1.465 -1.671 1.00 0.00 C ATOM 131 O HIS A 10 -0.841 1.598 -2.057 1.00 0.00 O ATOM 132 CB HIS A 10 -2.820 1.099 -4.003 1.00 0.00 C ATOM 133 CG HIS A 10 -1.577 0.596 -4.683 1.00 0.00 C ATOM 134 ND1 HIS A 10 -1.319 -0.730 -4.951 1.00 0.00 N ATOM 135 CD2 HIS A 10 -0.533 1.292 -5.212 1.00 0.00 C ATOM 136 CE1 HIS A 10 -0.142 -0.769 -5.625 1.00 0.00 C ATOM 137 NE2 HIS A 10 0.374 0.433 -5.804 1.00 0.00 N ATOM 0 H HIS A 10 -4.731 1.822 -2.569 1.00 0.00 H new ATOM 0 HA HIS A 10 -2.820 -0.368 -2.392 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -3.685 0.737 -4.559 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.831 2.187 -4.070 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -0.428 2.366 -5.174 1.00 0.00 H new ATOM 0 HE1 HIS A 10 0.320 -1.680 -5.975 1.00 0.00 H new ATOM 0 HE2 HIS A 10 1.247 0.674 -6.274 1.00 0.00 H new ATOM 145 N ILE A 11 -2.422 1.980 -0.487 1.00 0.00 N ATOM 146 CA ILE A 11 -1.634 2.856 0.355 1.00 0.00 C ATOM 147 C ILE A 11 -0.506 2.112 1.034 1.00 0.00 C ATOM 148 O ILE A 11 0.537 2.691 1.323 1.00 0.00 O ATOM 149 CB ILE A 11 -2.500 3.605 1.372 1.00 0.00 C ATOM 150 CG1 ILE A 11 -1.799 4.841 1.996 1.00 0.00 C ATOM 151 CG2 ILE A 11 -3.047 2.652 2.459 1.00 0.00 C ATOM 152 CD1 ILE A 11 -1.436 5.937 0.988 1.00 0.00 C ATOM 0 H ILE A 11 -3.345 1.780 -0.102 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.186 3.604 -0.299 1.00 0.00 H new ATOM 0 HB ILE A 11 -3.346 3.999 0.809 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -2.451 5.267 2.759 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -0.890 4.512 2.500 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.657 3.216 3.164 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.655 1.878 1.991 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -2.215 2.189 2.989 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -0.951 6.763 1.508 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -0.757 5.531 0.238 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -2.342 6.297 0.500 1.00 0.00 H new ATOM 164 N GLN A 12 -0.684 0.790 1.267 1.00 0.00 N ATOM 165 CA GLN A 12 0.278 -0.066 1.921 1.00 0.00 C ATOM 166 C GLN A 12 1.464 -0.300 1.016 1.00 0.00 C ATOM 167 O GLN A 12 2.605 -0.361 1.470 1.00 0.00 O ATOM 168 CB GLN A 12 -0.370 -1.425 2.277 1.00 0.00 C ATOM 169 CG GLN A 12 0.520 -2.339 3.138 1.00 0.00 C ATOM 170 CD GLN A 12 -0.191 -3.671 3.406 1.00 0.00 C ATOM 171 OE1 GLN A 12 0.214 -4.713 2.879 1.00 0.00 O ATOM 172 NE2 GLN A 12 -1.268 -3.622 4.247 1.00 0.00 N ATOM 0 H GLN A 12 -1.532 0.296 0.989 1.00 0.00 H new ATOM 0 HA GLN A 12 0.611 0.424 2.836 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -1.305 -1.242 2.807 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -0.624 -1.947 1.354 1.00 0.00 H new ATOM 0 HG2 GLN A 12 1.467 -2.520 2.630 1.00 0.00 H new ATOM 0 HG3 GLN A 12 0.754 -1.847 4.082 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -1.558 -2.732 4.654 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -1.782 -4.475 4.468 1.00 0.00 H new ATOM 181 N VAL A 13 1.194 -0.406 -0.305 1.00 0.00 N ATOM 182 CA VAL A 13 2.166 -0.676 -1.337 1.00 0.00 C ATOM 183 C VAL A 13 2.978 0.560 -1.625 1.00 0.00 C ATOM 184 O VAL A 13 4.163 0.477 -1.941 1.00 0.00 O ATOM 185 CB VAL A 13 1.491 -1.196 -2.600 1.00 0.00 C ATOM 186 CG1 VAL A 13 2.526 -1.458 -3.715 1.00 0.00 C ATOM 187 CG2 VAL A 13 0.722 -2.487 -2.245 1.00 0.00 C ATOM 0 H VAL A 13 0.249 -0.298 -0.674 1.00 0.00 H new ATOM 0 HA VAL A 13 2.841 -1.454 -0.981 1.00 0.00 H new ATOM 0 HB VAL A 13 0.797 -0.446 -2.980 1.00 0.00 H new ATOM 0 HG11 VAL A 13 2.017 -1.828 -4.605 1.00 0.00 H new ATOM 0 HG12 VAL A 13 3.046 -0.530 -3.954 1.00 0.00 H new ATOM 0 HG13 VAL A 13 3.248 -2.201 -3.374 1.00 0.00 H new ATOM 0 HG21 VAL A 13 0.231 -2.875 -3.137 1.00 0.00 H new ATOM 0 HG22 VAL A 13 1.419 -3.232 -1.861 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -0.028 -2.267 -1.485 1.00 0.00 H new ATOM 197 N LYS A 14 2.347 1.741 -1.473 1.00 0.00 N ATOM 198 CA LYS A 14 2.947 3.040 -1.696 1.00 0.00 C ATOM 199 C LYS A 14 3.977 3.356 -0.638 1.00 0.00 C ATOM 200 O LYS A 14 4.961 4.035 -0.922 1.00 0.00 O ATOM 201 CB LYS A 14 1.901 4.178 -1.710 1.00 0.00 C ATOM 202 CG LYS A 14 1.049 4.195 -2.991 1.00 0.00 C ATOM 203 CD LYS A 14 -0.183 5.114 -2.915 1.00 0.00 C ATOM 204 CE LYS A 14 0.151 6.596 -2.695 1.00 0.00 C ATOM 205 NZ LYS A 14 -1.084 7.410 -2.615 1.00 0.00 N ATOM 0 H LYS A 14 1.372 1.802 -1.181 1.00 0.00 H new ATOM 0 HA LYS A 14 3.421 2.984 -2.676 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.246 4.072 -0.846 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.412 5.135 -1.607 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.674 4.512 -3.826 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.718 3.179 -3.208 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.754 5.015 -3.838 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.827 4.774 -2.104 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.727 6.711 -1.777 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.777 6.957 -3.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.853 8.356 -2.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.505 7.496 -3.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.763 6.949 -1.975 1.00 0.00 H new ATOM 219 N VAL A 15 3.782 2.845 0.602 1.00 0.00 N ATOM 220 CA VAL A 15 4.701 3.008 1.710 1.00 0.00 C ATOM 221 C VAL A 15 5.907 2.123 1.489 1.00 0.00 C ATOM 222 O VAL A 15 7.030 2.519 1.803 1.00 0.00 O ATOM 223 CB VAL A 15 4.027 2.702 3.048 1.00 0.00 C ATOM 224 CG1 VAL A 15 5.038 2.610 4.213 1.00 0.00 C ATOM 225 CG2 VAL A 15 2.996 3.816 3.326 1.00 0.00 C ATOM 0 H VAL A 15 2.956 2.298 0.845 1.00 0.00 H new ATOM 0 HA VAL A 15 5.023 4.049 1.752 1.00 0.00 H new ATOM 0 HB VAL A 15 3.544 1.727 2.981 1.00 0.00 H new ATOM 0 HG11 VAL A 15 4.507 2.391 5.139 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.756 1.815 4.010 1.00 0.00 H new ATOM 0 HG13 VAL A 15 5.566 3.559 4.313 1.00 0.00 H new ATOM 0 HG21 VAL A 15 2.499 3.623 4.277 1.00 0.00 H new ATOM 0 HG22 VAL A 15 3.504 4.779 3.372 1.00 0.00 H new ATOM 0 HG23 VAL A 15 2.255 3.834 2.526 1.00 0.00 H new ATOM 235 N PHE A 16 5.702 0.911 0.913 1.00 0.00 N ATOM 236 CA PHE A 16 6.758 -0.050 0.672 1.00 0.00 C ATOM 237 C PHE A 16 7.744 0.461 -0.345 1.00 0.00 C ATOM 238 O PHE A 16 8.941 0.477 -0.076 1.00 0.00 O ATOM 239 CB PHE A 16 6.258 -1.424 0.148 1.00 0.00 C ATOM 240 CG PHE A 16 5.404 -2.205 1.117 1.00 0.00 C ATOM 241 CD1 PHE A 16 5.520 -2.100 2.518 1.00 0.00 C ATOM 242 CD2 PHE A 16 4.503 -3.145 0.587 1.00 0.00 C ATOM 243 CE1 PHE A 16 4.745 -2.909 3.360 1.00 0.00 C ATOM 244 CE2 PHE A 16 3.731 -3.957 1.425 1.00 0.00 C ATOM 245 CZ PHE A 16 3.856 -3.841 2.815 1.00 0.00 C ATOM 0 H PHE A 16 4.783 0.590 0.608 1.00 0.00 H new ATOM 0 HA PHE A 16 7.217 -0.187 1.651 1.00 0.00 H new ATOM 0 HB2 PHE A 16 5.687 -1.261 -0.766 1.00 0.00 H new ATOM 0 HB3 PHE A 16 7.123 -2.030 -0.120 1.00 0.00 H new ATOM 0 HD1 PHE A 16 6.212 -1.390 2.946 1.00 0.00 H new ATOM 0 HD2 PHE A 16 4.405 -3.242 -0.484 1.00 0.00 H new ATOM 0 HE1 PHE A 16 4.834 -2.813 4.432 1.00 0.00 H new ATOM 0 HE2 PHE A 16 3.041 -4.671 1.001 1.00 0.00 H new ATOM 0 HZ PHE A 16 3.267 -4.470 3.465 1.00 0.00 H new ATOM 255 N ASN A 17 7.270 0.897 -1.536 1.00 0.00 N ATOM 256 CA ASN A 17 8.138 1.276 -2.634 1.00 0.00 C ATOM 257 C ASN A 17 8.720 2.662 -2.485 1.00 0.00 C ATOM 258 O ASN A 17 9.573 3.067 -3.273 1.00 0.00 O ATOM 259 CB ASN A 17 7.459 1.128 -4.028 1.00 0.00 C ATOM 260 CG ASN A 17 6.129 1.896 -4.168 1.00 0.00 C ATOM 261 OD1 ASN A 17 5.996 3.052 -3.751 1.00 0.00 O ATOM 262 ND2 ASN A 17 5.124 1.224 -4.809 1.00 0.00 N ATOM 0 H ASN A 17 6.276 0.989 -1.745 1.00 0.00 H new ATOM 0 HA ASN A 17 8.962 0.564 -2.584 1.00 0.00 H new ATOM 0 HB2 ASN A 17 8.150 1.478 -4.795 1.00 0.00 H new ATOM 0 HB3 ASN A 17 7.277 0.071 -4.221 1.00 0.00 H new ATOM 0 HD21 ASN A 17 4.222 1.677 -4.959 1.00 0.00 H new ATOM 0 HD22 ASN A 17 5.277 0.270 -5.137 1.00 0.00 H new ATOM 269 N HIS A 18 8.289 3.413 -1.448 1.00 0.00 N ATOM 270 CA HIS A 18 8.830 4.711 -1.126 1.00 0.00 C ATOM 271 C HIS A 18 10.179 4.543 -0.473 1.00 0.00 C ATOM 272 O HIS A 18 11.163 5.138 -0.911 1.00 0.00 O ATOM 273 CB HIS A 18 7.910 5.514 -0.178 1.00 0.00 C ATOM 274 CG HIS A 18 8.416 6.903 0.093 1.00 0.00 C ATOM 275 ND1 HIS A 18 8.238 7.983 -0.746 1.00 0.00 N ATOM 276 CD2 HIS A 18 9.191 7.353 1.115 1.00 0.00 C ATOM 277 CE1 HIS A 18 8.901 9.025 -0.185 1.00 0.00 C ATOM 278 NE2 HIS A 18 9.496 8.691 0.945 1.00 0.00 N ATOM 0 H HIS A 18 7.546 3.113 -0.816 1.00 0.00 H new ATOM 0 HA HIS A 18 8.916 5.268 -2.059 1.00 0.00 H new ATOM 0 HB2 HIS A 18 6.913 5.575 -0.614 1.00 0.00 H new ATOM 0 HB3 HIS A 18 7.813 4.978 0.766 1.00 0.00 H new ATOM 0 HD2 HIS A 18 9.523 6.748 1.946 1.00 0.00 H new ATOM 0 HE1 HIS A 18 8.938 10.015 -0.614 1.00 0.00 H new ATOM 0 HE2 HIS A 18 10.055 9.286 1.556 1.00 0.00 H new ATOM 286 N GLY A 19 10.239 3.721 0.599 1.00 0.00 N ATOM 287 CA GLY A 19 11.415 3.587 1.424 1.00 0.00 C ATOM 288 C GLY A 19 12.329 2.509 0.927 1.00 0.00 C ATOM 289 O GLY A 19 13.549 2.661 0.975 1.00 0.00 O ATOM 0 H GLY A 19 9.458 3.138 0.900 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.952 4.535 1.447 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.116 3.365 2.448 1.00 0.00 H new ATOM 293 N GLU A 20 11.757 1.372 0.468 1.00 0.00 N ATOM 294 CA GLU A 20 12.500 0.167 0.188 1.00 0.00 C ATOM 295 C GLU A 20 12.812 0.112 -1.278 1.00 0.00 C ATOM 296 O GLU A 20 13.925 -0.246 -1.662 1.00 0.00 O ATOM 297 CB GLU A 20 11.716 -1.111 0.576 1.00 0.00 C ATOM 298 CG GLU A 20 11.232 -1.083 2.039 1.00 0.00 C ATOM 299 CD GLU A 20 10.459 -2.361 2.355 1.00 0.00 C ATOM 300 OE1 GLU A 20 11.102 -3.442 2.416 1.00 0.00 O ATOM 301 OE2 GLU A 20 9.216 -2.271 2.543 1.00 0.00 O ATOM 0 H GLU A 20 10.757 1.286 0.287 1.00 0.00 H new ATOM 0 HA GLU A 20 13.411 0.197 0.785 1.00 0.00 H new ATOM 0 HB2 GLU A 20 10.857 -1.222 -0.086 1.00 0.00 H new ATOM 0 HB3 GLU A 20 12.351 -1.984 0.423 1.00 0.00 H new ATOM 0 HG2 GLU A 20 12.085 -0.988 2.711 1.00 0.00 H new ATOM 0 HG3 GLU A 20 10.597 -0.213 2.204 1.00 0.00 H new ATOM 308 N HIS A 21 11.809 0.479 -2.114 1.00 0.00 N ATOM 309 CA HIS A 21 11.844 0.516 -3.554 1.00 0.00 C ATOM 310 C HIS A 21 11.796 -0.854 -4.177 1.00 0.00 C ATOM 311 O HIS A 21 12.339 -1.822 -3.648 1.00 0.00 O ATOM 312 CB HIS A 21 12.958 1.415 -4.131 1.00 0.00 C ATOM 313 CG HIS A 21 12.788 1.755 -5.588 1.00 0.00 C ATOM 314 ND1 HIS A 21 13.773 1.604 -6.540 1.00 0.00 N ATOM 315 CD2 HIS A 21 11.720 2.287 -6.244 1.00 0.00 C ATOM 316 CE1 HIS A 21 13.253 2.042 -7.715 1.00 0.00 C ATOM 317 NE2 HIS A 21 12.010 2.465 -7.585 1.00 0.00 N ATOM 0 H HIS A 21 10.902 0.773 -1.751 1.00 0.00 H new ATOM 0 HA HIS A 21 10.917 1.008 -3.849 1.00 0.00 H new ATOM 0 HB2 HIS A 21 12.996 2.340 -3.556 1.00 0.00 H new ATOM 0 HB3 HIS A 21 13.918 0.916 -3.996 1.00 0.00 H new ATOM 0 HD2 HIS A 21 10.776 2.536 -5.781 1.00 0.00 H new ATOM 0 HE1 HIS A 21 13.795 2.044 -8.649 1.00 0.00 H new ATOM 0 HE2 HIS A 21 11.399 2.840 -8.311 1.00 0.00 H new ATOM 325 N ILE A 22 11.077 -0.944 -5.327 1.00 0.00 N ATOM 326 CA ILE A 22 10.728 -2.154 -6.043 1.00 0.00 C ATOM 327 C ILE A 22 9.891 -3.027 -5.137 1.00 0.00 C ATOM 328 O ILE A 22 10.326 -4.084 -4.680 1.00 0.00 O ATOM 329 CB ILE A 22 11.894 -2.901 -6.695 1.00 0.00 C ATOM 330 CG1 ILE A 22 12.866 -1.946 -7.441 1.00 0.00 C ATOM 331 CG2 ILE A 22 11.342 -3.989 -7.646 1.00 0.00 C ATOM 332 CD1 ILE A 22 12.246 -1.149 -8.596 1.00 0.00 C ATOM 0 H ILE A 22 10.714 -0.111 -5.789 1.00 0.00 H new ATOM 0 HA ILE A 22 10.143 -1.854 -6.913 1.00 0.00 H new ATOM 0 HB ILE A 22 12.477 -3.373 -5.904 1.00 0.00 H new ATOM 0 HG12 ILE A 22 13.283 -1.243 -6.720 1.00 0.00 H new ATOM 0 HG13 ILE A 22 13.697 -2.533 -7.832 1.00 0.00 H new ATOM 0 HG21 ILE A 22 12.172 -4.521 -8.111 1.00 0.00 H new ATOM 0 HG22 ILE A 22 10.732 -4.692 -7.079 1.00 0.00 H new ATOM 0 HG23 ILE A 22 10.733 -3.521 -8.419 1.00 0.00 H new ATOM 0 HD11 ILE A 22 13.007 -0.514 -9.049 1.00 0.00 H new ATOM 0 HD12 ILE A 22 11.855 -1.838 -9.345 1.00 0.00 H new ATOM 0 HD13 ILE A 22 11.435 -0.528 -8.215 1.00 0.00 H new ATOM 344 N HIS A 23 8.664 -2.533 -4.824 1.00 0.00 N ATOM 345 CA HIS A 23 7.736 -3.108 -3.875 1.00 0.00 C ATOM 346 C HIS A 23 8.368 -3.144 -2.500 1.00 0.00 C ATOM 347 O HIS A 23 8.989 -2.168 -2.078 1.00 0.00 O ATOM 348 CB HIS A 23 7.146 -4.476 -4.332 1.00 0.00 C ATOM 349 CG HIS A 23 5.970 -4.961 -3.512 1.00 0.00 C ATOM 350 ND1 HIS A 23 4.784 -4.265 -3.406 1.00 0.00 N ATOM 351 CD2 HIS A 23 5.820 -6.062 -2.723 1.00 0.00 C ATOM 352 CE1 HIS A 23 3.986 -4.971 -2.568 1.00 0.00 C ATOM 353 NE2 HIS A 23 4.570 -6.067 -2.126 1.00 0.00 N ATOM 0 H HIS A 23 8.300 -1.685 -5.258 1.00 0.00 H new ATOM 0 HA HIS A 23 6.861 -2.460 -3.822 1.00 0.00 H new ATOM 0 HB2 HIS A 23 6.836 -4.393 -5.374 1.00 0.00 H new ATOM 0 HB3 HIS A 23 7.934 -5.228 -4.293 1.00 0.00 H new ATOM 0 HD2 HIS A 23 6.571 -6.825 -2.583 1.00 0.00 H new ATOM 0 HE1 HIS A 23 2.986 -4.670 -2.294 1.00 0.00 H new ATOM 0 HE2 HIS A 23 4.187 -6.764 -1.487 1.00 0.00 H new ATOM 361 N HIS A 24 8.235 -4.281 -1.785 1.00 0.00 N ATOM 362 CA HIS A 24 8.869 -4.518 -0.517 1.00 0.00 C ATOM 363 C HIS A 24 10.196 -5.228 -0.851 1.00 0.00 C ATOM 364 O HIS A 24 10.191 -6.363 -1.343 1.00 0.00 O ATOM 365 CB HIS A 24 7.998 -5.421 0.392 1.00 0.00 C ATOM 366 CG HIS A 24 8.533 -5.626 1.785 1.00 0.00 C ATOM 367 ND1 HIS A 24 9.632 -6.396 2.103 1.00 0.00 N ATOM 368 CD2 HIS A 24 8.076 -5.131 2.967 1.00 0.00 C ATOM 369 CE1 HIS A 24 9.783 -6.324 3.449 1.00 0.00 C ATOM 370 NE2 HIS A 24 8.864 -5.569 4.017 1.00 0.00 N ATOM 0 H HIS A 24 7.665 -5.065 -2.101 1.00 0.00 H new ATOM 0 HA HIS A 24 9.020 -3.585 0.027 1.00 0.00 H new ATOM 0 HB2 HIS A 24 7.001 -4.986 0.462 1.00 0.00 H new ATOM 0 HB3 HIS A 24 7.889 -6.394 -0.086 1.00 0.00 H new ATOM 0 HD2 HIS A 24 7.217 -4.485 3.071 1.00 0.00 H new ATOM 0 HE1 HIS A 24 10.567 -6.828 3.994 1.00 0.00 H new ATOM 0 HE2 HIS A 24 8.757 -5.355 5.009 1.00 0.00 H new HETATM 378 N NH2 A 25 11.341 -4.530 -0.590 1.00 0.00 N TER 381 NH2 A 25