USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=2 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 Set 1.1: A 10 HIS : no HE2:sc= -0.265 X(o=-0.24,f=-0.18) USER MOD Set 1.2: A 14 LYS NZ :NH3+ -139:sc= 0.0227 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= 0.0325 X(o=0.033,f=-0.02) USER MOD Single : A 12 GLN : amide:sc= -0.545 X(o=-0.54,f=-0.46) USER MOD Single : A 17 ASN : amide:sc=-0.00192 K(o=-0.0019,f=-1.1) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 23 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 24 HIS : no HD1:sc= 0 X(o=0,f=-0.24) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -12.355 3.439 -1.701 1.00 0.00 C HETATM 2 O ACE A 1 -12.455 4.663 -1.646 1.00 0.00 O HETATM 3 CH3 ACE A 1 -12.650 2.722 -2.985 1.00 0.00 C HETATM 0 H1 ACE A 1 -11.762 2.180 -3.311 1.00 0.00 H new HETATM 0 H2 ACE A 1 -13.468 2.019 -2.829 1.00 0.00 H new HETATM 0 H3 ACE A 1 -12.934 3.446 -3.749 1.00 0.00 H new ATOM 7 N PHE A 2 -11.984 2.716 -0.613 1.00 0.00 N ATOM 8 CA PHE A 2 -11.772 1.288 -0.558 1.00 0.00 C ATOM 9 C PHE A 2 -13.110 0.626 -0.369 1.00 0.00 C ATOM 10 O PHE A 2 -13.902 1.027 0.483 1.00 0.00 O ATOM 11 CB PHE A 2 -10.819 0.895 0.605 1.00 0.00 C ATOM 12 CG PHE A 2 -10.447 -0.568 0.600 1.00 0.00 C ATOM 13 CD1 PHE A 2 -9.345 -1.021 -0.143 1.00 0.00 C ATOM 14 CD2 PHE A 2 -11.201 -1.504 1.331 1.00 0.00 C ATOM 15 CE1 PHE A 2 -9.009 -2.380 -0.170 1.00 0.00 C ATOM 16 CE2 PHE A 2 -10.871 -2.865 1.304 1.00 0.00 C ATOM 17 CZ PHE A 2 -9.775 -3.303 0.552 1.00 0.00 C ATOM 0 H PHE A 2 -11.821 3.162 0.290 1.00 0.00 H new ATOM 0 HA PHE A 2 -11.303 0.960 -1.486 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -9.911 1.494 0.540 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -11.295 1.139 1.555 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -8.750 -0.313 -0.700 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -12.043 -1.170 1.919 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -8.160 -2.716 -0.747 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -11.462 -3.576 1.863 1.00 0.00 H new ATOM 0 HZ PHE A 2 -9.520 -4.352 0.529 1.00 0.00 H new ATOM 27 N GLU A 3 -13.367 -0.419 -1.181 1.00 0.00 N ATOM 28 CA GLU A 3 -14.542 -1.233 -1.067 1.00 0.00 C ATOM 29 C GLU A 3 -14.107 -2.539 -1.657 1.00 0.00 C ATOM 30 O GLU A 3 -13.711 -3.451 -0.934 1.00 0.00 O ATOM 31 CB GLU A 3 -15.774 -0.639 -1.803 1.00 0.00 C ATOM 32 CG GLU A 3 -17.053 -1.489 -1.659 1.00 0.00 C ATOM 33 CD GLU A 3 -18.247 -0.835 -2.361 1.00 0.00 C ATOM 34 OE1 GLU A 3 -18.081 0.258 -2.964 1.00 0.00 O ATOM 35 OE2 GLU A 3 -19.354 -1.437 -2.298 1.00 0.00 O ATOM 0 H GLU A 3 -12.743 -0.705 -1.935 1.00 0.00 H new ATOM 0 HA GLU A 3 -14.887 -1.318 -0.036 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -15.968 0.362 -1.417 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -15.537 -0.532 -2.862 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -16.881 -2.480 -2.079 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -17.282 -1.626 -0.602 1.00 0.00 H new ATOM 42 N ASP A 4 -14.142 -2.631 -3.006 1.00 0.00 N ATOM 43 CA ASP A 4 -13.667 -3.762 -3.766 1.00 0.00 C ATOM 44 C ASP A 4 -12.303 -3.405 -4.287 1.00 0.00 C ATOM 45 O ASP A 4 -11.410 -4.246 -4.368 1.00 0.00 O ATOM 46 CB ASP A 4 -14.626 -4.109 -4.941 1.00 0.00 C ATOM 47 CG ASP A 4 -14.234 -5.420 -5.632 1.00 0.00 C ATOM 48 OD1 ASP A 4 -14.251 -6.478 -4.947 1.00 0.00 O ATOM 49 OD2 ASP A 4 -13.914 -5.375 -6.850 1.00 0.00 O ATOM 0 H ASP A 4 -14.517 -1.887 -3.594 1.00 0.00 H new ATOM 0 HA ASP A 4 -13.625 -4.646 -3.129 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -15.646 -4.188 -4.565 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -14.616 -3.298 -5.669 1.00 0.00 H new ATOM 54 N LEU A 5 -12.139 -2.116 -4.643 1.00 0.00 N ATOM 55 CA LEU A 5 -10.964 -1.571 -5.273 1.00 0.00 C ATOM 56 C LEU A 5 -9.915 -1.327 -4.215 1.00 0.00 C ATOM 57 O LEU A 5 -10.258 -0.756 -3.180 1.00 0.00 O ATOM 58 CB LEU A 5 -11.193 -0.195 -5.956 1.00 0.00 C ATOM 59 CG LEU A 5 -12.129 -0.199 -7.191 1.00 0.00 C ATOM 60 CD1 LEU A 5 -13.630 -0.280 -6.840 1.00 0.00 C ATOM 61 CD2 LEU A 5 -11.861 1.039 -8.068 1.00 0.00 C ATOM 0 H LEU A 5 -12.862 -1.414 -4.485 1.00 0.00 H new ATOM 0 HA LEU A 5 -10.673 -2.298 -6.031 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -11.603 0.492 -5.216 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -10.225 0.204 -6.259 1.00 0.00 H new ATOM 0 HG LEU A 5 -11.894 -1.110 -7.741 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -14.219 -0.278 -7.757 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -13.825 -1.198 -6.286 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -13.908 0.579 -6.229 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -12.525 1.024 -8.932 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -12.043 1.943 -7.487 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -10.825 1.028 -8.407 1.00 0.00 H new ATOM 73 N PRO A 6 -8.648 -1.692 -4.414 1.00 0.00 N ATOM 74 CA PRO A 6 -7.540 -1.220 -3.598 1.00 0.00 C ATOM 75 C PRO A 6 -7.280 0.249 -3.843 1.00 0.00 C ATOM 76 O PRO A 6 -6.595 0.591 -4.806 1.00 0.00 O ATOM 77 CB PRO A 6 -6.342 -2.092 -4.020 1.00 0.00 C ATOM 78 CG PRO A 6 -6.988 -3.362 -4.578 1.00 0.00 C ATOM 79 CD PRO A 6 -8.246 -2.818 -5.255 1.00 0.00 C ATOM 0 HA PRO A 6 -7.741 -1.307 -2.530 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.729 -1.593 -4.771 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -5.692 -2.313 -3.174 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.335 -3.874 -5.285 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -7.227 -4.076 -3.790 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -8.042 -2.499 -6.277 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -9.029 -3.575 -5.308 1.00 0.00 H new ATOM 87 N ASN A 7 -7.832 1.128 -2.978 1.00 0.00 N ATOM 88 CA ASN A 7 -7.614 2.549 -3.014 1.00 0.00 C ATOM 89 C ASN A 7 -6.742 2.849 -1.836 1.00 0.00 C ATOM 90 O ASN A 7 -5.613 3.315 -1.971 1.00 0.00 O ATOM 91 CB ASN A 7 -8.948 3.340 -2.960 1.00 0.00 C ATOM 92 CG ASN A 7 -8.719 4.846 -3.165 1.00 0.00 C ATOM 93 OD1 ASN A 7 -8.190 5.262 -4.203 1.00 0.00 O ATOM 94 ND2 ASN A 7 -9.128 5.664 -2.151 1.00 0.00 N ATOM 0 H ASN A 7 -8.455 0.838 -2.224 1.00 0.00 H new ATOM 0 HA ASN A 7 -7.142 2.855 -3.948 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -9.625 2.966 -3.728 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -9.433 3.172 -1.998 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -9.003 6.673 -2.228 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -9.559 5.266 -1.317 1.00 0.00 H new ATOM 101 N PHE A 8 -7.283 2.528 -0.649 1.00 0.00 N ATOM 102 CA PHE A 8 -6.614 2.635 0.628 1.00 0.00 C ATOM 103 C PHE A 8 -5.981 1.307 0.969 1.00 0.00 C ATOM 104 O PHE A 8 -5.398 1.146 2.040 1.00 0.00 O ATOM 105 CB PHE A 8 -7.569 3.021 1.783 1.00 0.00 C ATOM 106 CG PHE A 8 -8.203 4.365 1.522 1.00 0.00 C ATOM 107 CD1 PHE A 8 -7.407 5.515 1.361 1.00 0.00 C ATOM 108 CD2 PHE A 8 -9.601 4.496 1.454 1.00 0.00 C ATOM 109 CE1 PHE A 8 -7.996 6.764 1.126 1.00 0.00 C ATOM 110 CE2 PHE A 8 -10.193 5.742 1.218 1.00 0.00 C ATOM 111 CZ PHE A 8 -9.390 6.877 1.055 1.00 0.00 C ATOM 0 H PHE A 8 -8.236 2.175 -0.566 1.00 0.00 H new ATOM 0 HA PHE A 8 -5.871 3.426 0.528 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -8.344 2.262 1.890 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -7.018 3.049 2.723 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -6.332 5.433 1.419 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -10.226 3.625 1.585 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -7.376 7.639 1.000 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -11.268 5.828 1.162 1.00 0.00 H new ATOM 0 HZ PHE A 8 -9.845 7.840 0.875 1.00 0.00 H new ATOM 121 N GLY A 9 -6.060 0.331 0.037 1.00 0.00 N ATOM 122 CA GLY A 9 -5.325 -0.906 0.097 1.00 0.00 C ATOM 123 C GLY A 9 -4.026 -0.709 -0.626 1.00 0.00 C ATOM 124 O GLY A 9 -3.003 -1.279 -0.251 1.00 0.00 O ATOM 0 H GLY A 9 -6.656 0.405 -0.787 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.145 -1.192 1.133 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.898 -1.712 -0.361 1.00 0.00 H new ATOM 128 N HIS A 10 -4.053 0.123 -1.696 1.00 0.00 N ATOM 129 CA HIS A 10 -2.920 0.393 -2.544 1.00 0.00 C ATOM 130 C HIS A 10 -2.137 1.581 -2.039 1.00 0.00 C ATOM 131 O HIS A 10 -1.081 1.897 -2.584 1.00 0.00 O ATOM 132 CB HIS A 10 -3.362 0.661 -4.002 1.00 0.00 C ATOM 133 CG HIS A 10 -2.235 0.720 -4.998 1.00 0.00 C ATOM 134 ND1 HIS A 10 -1.329 -0.298 -5.205 1.00 0.00 N ATOM 135 CD2 HIS A 10 -1.865 1.720 -5.842 1.00 0.00 C ATOM 136 CE1 HIS A 10 -0.462 0.136 -6.154 1.00 0.00 C ATOM 137 NE2 HIS A 10 -0.747 1.354 -6.571 1.00 0.00 N ATOM 0 H HIS A 10 -4.894 0.625 -1.980 1.00 0.00 H new ATOM 0 HA HIS A 10 -2.285 -0.493 -2.522 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -4.058 -0.121 -4.306 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -3.908 1.604 -4.035 1.00 0.00 H new ATOM 0 HD1 HIS A 10 -1.313 -1.203 -4.735 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -2.373 2.669 -5.931 1.00 0.00 H new ATOM 0 HE1 HIS A 10 0.366 -0.449 -6.525 1.00 0.00 H new ATOM 145 N ILE A 11 -2.616 2.259 -0.963 1.00 0.00 N ATOM 146 CA ILE A 11 -1.946 3.402 -0.372 1.00 0.00 C ATOM 147 C ILE A 11 -0.793 2.926 0.487 1.00 0.00 C ATOM 148 O ILE A 11 0.162 3.660 0.732 1.00 0.00 O ATOM 149 CB ILE A 11 -2.908 4.300 0.414 1.00 0.00 C ATOM 150 CG1 ILE A 11 -2.424 5.769 0.496 1.00 0.00 C ATOM 151 CG2 ILE A 11 -3.218 3.726 1.815 1.00 0.00 C ATOM 152 CD1 ILE A 11 -2.482 6.511 -0.842 1.00 0.00 C ATOM 0 H ILE A 11 -3.486 2.010 -0.493 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.553 4.021 -1.178 1.00 0.00 H new ATOM 0 HB ILE A 11 -3.841 4.311 -0.150 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -3.034 6.303 1.224 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -1.399 5.785 0.866 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.903 4.393 2.338 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.677 2.743 1.712 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -2.293 3.637 2.384 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -2.128 7.533 -0.707 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -1.849 6.001 -1.569 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -3.510 6.528 -1.204 1.00 0.00 H new ATOM 164 N GLN A 12 -0.859 1.643 0.929 1.00 0.00 N ATOM 165 CA GLN A 12 0.143 0.960 1.709 1.00 0.00 C ATOM 166 C GLN A 12 1.322 0.646 0.825 1.00 0.00 C ATOM 167 O GLN A 12 2.467 0.681 1.267 1.00 0.00 O ATOM 168 CB GLN A 12 -0.452 -0.349 2.295 1.00 0.00 C ATOM 169 CG GLN A 12 0.400 -1.097 3.346 1.00 0.00 C ATOM 170 CD GLN A 12 1.565 -1.898 2.740 1.00 0.00 C ATOM 171 OE1 GLN A 12 2.724 -1.707 3.127 1.00 0.00 O ATOM 172 NE2 GLN A 12 1.236 -2.817 1.782 1.00 0.00 N ATOM 0 H GLN A 12 -1.663 1.049 0.727 1.00 0.00 H new ATOM 0 HA GLN A 12 0.468 1.595 2.533 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -1.415 -0.111 2.746 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -0.647 -1.032 1.469 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.799 -0.375 4.058 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -0.243 -1.775 3.906 1.00 0.00 H new ATOM 0 HE21 GLN A 12 0.263 -2.934 1.500 1.00 0.00 H new ATOM 0 HE22 GLN A 12 1.964 -3.386 1.350 1.00 0.00 H new ATOM 181 N VAL A 13 1.046 0.359 -0.471 1.00 0.00 N ATOM 182 CA VAL A 13 2.010 -0.048 -1.467 1.00 0.00 C ATOM 183 C VAL A 13 2.881 1.121 -1.873 1.00 0.00 C ATOM 184 O VAL A 13 4.011 0.942 -2.321 1.00 0.00 O ATOM 185 CB VAL A 13 1.323 -0.674 -2.680 1.00 0.00 C ATOM 186 CG1 VAL A 13 2.347 -1.216 -3.701 1.00 0.00 C ATOM 187 CG2 VAL A 13 0.399 -1.812 -2.191 1.00 0.00 C ATOM 0 H VAL A 13 0.098 0.414 -0.845 1.00 0.00 H new ATOM 0 HA VAL A 13 2.651 -0.811 -1.026 1.00 0.00 H new ATOM 0 HB VAL A 13 0.740 0.094 -3.189 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.819 -1.653 -4.549 1.00 0.00 H new ATOM 0 HG12 VAL A 13 2.980 -0.400 -4.049 1.00 0.00 H new ATOM 0 HG13 VAL A 13 2.965 -1.978 -3.227 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -0.099 -2.269 -3.046 1.00 0.00 H new ATOM 0 HG22 VAL A 13 0.992 -2.565 -1.672 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -0.349 -1.406 -1.510 1.00 0.00 H new ATOM 197 N LYS A 14 2.385 2.361 -1.664 1.00 0.00 N ATOM 198 CA LYS A 14 3.111 3.584 -1.939 1.00 0.00 C ATOM 199 C LYS A 14 4.215 3.776 -0.931 1.00 0.00 C ATOM 200 O LYS A 14 5.319 4.183 -1.286 1.00 0.00 O ATOM 201 CB LYS A 14 2.218 4.848 -1.878 1.00 0.00 C ATOM 202 CG LYS A 14 0.993 4.815 -2.806 1.00 0.00 C ATOM 203 CD LYS A 14 1.325 4.679 -4.299 1.00 0.00 C ATOM 204 CE LYS A 14 0.074 4.771 -5.181 1.00 0.00 C ATOM 205 NZ LYS A 14 0.416 4.591 -6.611 1.00 0.00 N ATOM 0 H LYS A 14 1.449 2.524 -1.292 1.00 0.00 H new ATOM 0 HA LYS A 14 3.500 3.472 -2.951 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.876 4.985 -0.852 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.825 5.717 -2.131 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.354 3.983 -2.512 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.416 5.728 -2.657 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.028 5.461 -4.586 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.821 3.724 -4.474 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.646 4.011 -4.877 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.406 5.739 -5.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.128 5.265 -7.186 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.433 4.760 -6.749 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.184 3.620 -6.904 1.00 0.00 H new ATOM 219 N VAL A 15 3.924 3.462 0.355 1.00 0.00 N ATOM 220 CA VAL A 15 4.832 3.589 1.474 1.00 0.00 C ATOM 221 C VAL A 15 5.859 2.481 1.409 1.00 0.00 C ATOM 222 O VAL A 15 7.018 2.675 1.772 1.00 0.00 O ATOM 223 CB VAL A 15 4.088 3.536 2.808 1.00 0.00 C ATOM 224 CG1 VAL A 15 5.056 3.739 3.994 1.00 0.00 C ATOM 225 CG2 VAL A 15 2.992 4.624 2.809 1.00 0.00 C ATOM 0 H VAL A 15 3.010 3.101 0.630 1.00 0.00 H new ATOM 0 HA VAL A 15 5.326 4.559 1.410 1.00 0.00 H new ATOM 0 HB VAL A 15 3.632 2.553 2.926 1.00 0.00 H new ATOM 0 HG11 VAL A 15 4.499 3.696 4.930 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.812 2.953 3.986 1.00 0.00 H new ATOM 0 HG13 VAL A 15 5.542 4.711 3.905 1.00 0.00 H new ATOM 0 HG21 VAL A 15 2.453 4.597 3.756 1.00 0.00 H new ATOM 0 HG22 VAL A 15 3.452 5.604 2.681 1.00 0.00 H new ATOM 0 HG23 VAL A 15 2.296 4.440 1.990 1.00 0.00 H new ATOM 235 N PHE A 16 5.444 1.293 0.904 1.00 0.00 N ATOM 236 CA PHE A 16 6.268 0.116 0.769 1.00 0.00 C ATOM 237 C PHE A 16 7.342 0.350 -0.267 1.00 0.00 C ATOM 238 O PHE A 16 8.504 0.037 -0.026 1.00 0.00 O ATOM 239 CB PHE A 16 5.414 -1.122 0.374 1.00 0.00 C ATOM 240 CG PHE A 16 6.221 -2.399 0.389 1.00 0.00 C ATOM 241 CD1 PHE A 16 6.658 -2.952 1.605 1.00 0.00 C ATOM 242 CD2 PHE A 16 6.577 -3.033 -0.814 1.00 0.00 C ATOM 243 CE1 PHE A 16 7.440 -4.114 1.619 1.00 0.00 C ATOM 244 CE2 PHE A 16 7.361 -4.193 -0.804 1.00 0.00 C ATOM 245 CZ PHE A 16 7.794 -4.733 0.414 1.00 0.00 C ATOM 0 H PHE A 16 4.490 1.147 0.575 1.00 0.00 H new ATOM 0 HA PHE A 16 6.734 -0.083 1.734 1.00 0.00 H new ATOM 0 HB2 PHE A 16 4.574 -1.217 1.062 1.00 0.00 H new ATOM 0 HB3 PHE A 16 4.995 -0.970 -0.621 1.00 0.00 H new ATOM 0 HD1 PHE A 16 6.389 -2.477 2.537 1.00 0.00 H new ATOM 0 HD2 PHE A 16 6.243 -2.621 -1.755 1.00 0.00 H new ATOM 0 HE1 PHE A 16 7.770 -4.532 2.559 1.00 0.00 H new ATOM 0 HE2 PHE A 16 7.632 -4.671 -1.734 1.00 0.00 H new ATOM 0 HZ PHE A 16 8.401 -5.626 0.424 1.00 0.00 H new ATOM 255 N ASN A 17 6.967 0.923 -1.436 1.00 0.00 N ATOM 256 CA ASN A 17 7.857 1.150 -2.555 1.00 0.00 C ATOM 257 C ASN A 17 8.750 2.340 -2.311 1.00 0.00 C ATOM 258 O ASN A 17 9.780 2.476 -2.966 1.00 0.00 O ATOM 259 CB ASN A 17 7.094 1.419 -3.879 1.00 0.00 C ATOM 260 CG ASN A 17 6.342 0.163 -4.346 1.00 0.00 C ATOM 261 OD1 ASN A 17 6.567 -0.951 -3.860 1.00 0.00 O ATOM 262 ND2 ASN A 17 5.423 0.369 -5.339 1.00 0.00 N ATOM 0 H ASN A 17 6.013 1.240 -1.611 1.00 0.00 H new ATOM 0 HA ASN A 17 8.441 0.234 -2.648 1.00 0.00 H new ATOM 0 HB2 ASN A 17 6.389 2.238 -3.737 1.00 0.00 H new ATOM 0 HB3 ASN A 17 7.797 1.734 -4.650 1.00 0.00 H new ATOM 0 HD21 ASN A 17 4.888 -0.416 -5.710 1.00 0.00 H new ATOM 0 HD22 ASN A 17 5.273 1.308 -5.708 1.00 0.00 H new ATOM 269 N HIS A 18 8.385 3.223 -1.351 1.00 0.00 N ATOM 270 CA HIS A 18 9.166 4.383 -0.987 1.00 0.00 C ATOM 271 C HIS A 18 10.350 3.957 -0.155 1.00 0.00 C ATOM 272 O HIS A 18 11.461 4.445 -0.354 1.00 0.00 O ATOM 273 CB HIS A 18 8.324 5.414 -0.192 1.00 0.00 C ATOM 274 CG HIS A 18 9.029 6.713 0.107 1.00 0.00 C ATOM 275 ND1 HIS A 18 9.888 6.915 1.168 1.00 0.00 N ATOM 276 CD2 HIS A 18 8.990 7.894 -0.567 1.00 0.00 C ATOM 277 CE1 HIS A 18 10.320 8.199 1.082 1.00 0.00 C ATOM 278 NE2 HIS A 18 9.804 8.831 0.046 1.00 0.00 N ATOM 0 H HIS A 18 7.524 3.130 -0.812 1.00 0.00 H new ATOM 0 HA HIS A 18 9.504 4.859 -1.907 1.00 0.00 H new ATOM 0 HB2 HIS A 18 7.416 5.631 -0.755 1.00 0.00 H new ATOM 0 HB3 HIS A 18 8.015 4.960 0.749 1.00 0.00 H new ATOM 0 HD2 HIS A 18 8.405 8.075 -1.457 1.00 0.00 H new ATOM 0 HE1 HIS A 18 11.007 8.651 1.782 1.00 0.00 H new ATOM 0 HE2 HIS A 18 9.968 9.796 -0.240 1.00 0.00 H new ATOM 286 N GLY A 19 10.127 3.018 0.795 1.00 0.00 N ATOM 287 CA GLY A 19 11.144 2.547 1.707 1.00 0.00 C ATOM 288 C GLY A 19 11.986 1.466 1.090 1.00 0.00 C ATOM 289 O GLY A 19 13.096 1.205 1.553 1.00 0.00 O ATOM 0 H GLY A 19 9.219 2.574 0.934 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.781 3.380 2.003 1.00 0.00 H new ATOM 0 HA3 GLY A 19 10.673 2.168 2.614 1.00 0.00 H new ATOM 293 N GLU A 20 11.470 0.807 0.026 1.00 0.00 N ATOM 294 CA GLU A 20 12.139 -0.263 -0.673 1.00 0.00 C ATOM 295 C GLU A 20 13.055 0.361 -1.688 1.00 0.00 C ATOM 296 O GLU A 20 14.275 0.319 -1.537 1.00 0.00 O ATOM 297 CB GLU A 20 11.127 -1.216 -1.355 1.00 0.00 C ATOM 298 CG GLU A 20 11.753 -2.394 -2.119 1.00 0.00 C ATOM 299 CD GLU A 20 10.641 -3.330 -2.592 1.00 0.00 C ATOM 300 OE1 GLU A 20 9.747 -2.859 -3.344 1.00 0.00 O ATOM 301 OE2 GLU A 20 10.667 -4.528 -2.201 1.00 0.00 O ATOM 0 H GLU A 20 10.553 1.027 -0.363 1.00 0.00 H new ATOM 0 HA GLU A 20 12.707 -0.869 0.033 1.00 0.00 H new ATOM 0 HB2 GLU A 20 10.455 -1.613 -0.594 1.00 0.00 H new ATOM 0 HB3 GLU A 20 10.517 -0.637 -2.048 1.00 0.00 H new ATOM 0 HG2 GLU A 20 12.325 -2.028 -2.972 1.00 0.00 H new ATOM 0 HG3 GLU A 20 12.449 -2.932 -1.476 1.00 0.00 H new ATOM 308 N HIS A 21 12.471 0.978 -2.742 1.00 0.00 N ATOM 309 CA HIS A 21 13.197 1.653 -3.779 1.00 0.00 C ATOM 310 C HIS A 21 13.457 3.059 -3.329 1.00 0.00 C ATOM 311 O HIS A 21 12.533 3.855 -3.178 1.00 0.00 O ATOM 312 CB HIS A 21 12.441 1.687 -5.121 1.00 0.00 C ATOM 313 CG HIS A 21 12.132 0.303 -5.609 1.00 0.00 C ATOM 314 ND1 HIS A 21 13.044 -0.542 -6.204 1.00 0.00 N ATOM 315 CD2 HIS A 21 10.979 -0.410 -5.505 1.00 0.00 C ATOM 316 CE1 HIS A 21 12.397 -1.712 -6.436 1.00 0.00 C ATOM 317 NE2 HIS A 21 11.142 -1.679 -6.030 1.00 0.00 N ATOM 0 H HIS A 21 11.460 1.006 -2.874 1.00 0.00 H new ATOM 0 HA HIS A 21 14.122 1.103 -3.950 1.00 0.00 H new ATOM 0 HB2 HIS A 21 11.514 2.249 -5.004 1.00 0.00 H new ATOM 0 HB3 HIS A 21 13.040 2.212 -5.865 1.00 0.00 H new ATOM 0 HD2 HIS A 21 10.063 -0.037 -5.072 1.00 0.00 H new ATOM 0 HE1 HIS A 21 12.857 -2.572 -6.900 1.00 0.00 H new ATOM 0 HE2 HIS A 21 10.447 -2.423 -6.090 1.00 0.00 H new ATOM 325 N ILE A 22 14.749 3.380 -3.093 1.00 0.00 N ATOM 326 CA ILE A 22 15.185 4.676 -2.633 1.00 0.00 C ATOM 327 C ILE A 22 15.458 5.482 -3.864 1.00 0.00 C ATOM 328 O ILE A 22 14.817 6.497 -4.131 1.00 0.00 O ATOM 329 CB ILE A 22 16.417 4.597 -1.732 1.00 0.00 C ATOM 330 CG1 ILE A 22 16.188 3.630 -0.537 1.00 0.00 C ATOM 331 CG2 ILE A 22 16.819 6.014 -1.261 1.00 0.00 C ATOM 332 CD1 ILE A 22 15.008 3.984 0.377 1.00 0.00 C ATOM 0 H ILE A 22 15.515 2.720 -3.225 1.00 0.00 H new ATOM 0 HA ILE A 22 14.415 5.137 -2.014 1.00 0.00 H new ATOM 0 HB ILE A 22 17.244 4.184 -2.309 1.00 0.00 H new ATOM 0 HG12 ILE A 22 16.033 2.625 -0.929 1.00 0.00 H new ATOM 0 HG13 ILE A 22 17.096 3.601 0.065 1.00 0.00 H new ATOM 0 HG21 ILE A 22 17.698 5.949 -0.619 1.00 0.00 H new ATOM 0 HG22 ILE A 22 17.048 6.634 -2.128 1.00 0.00 H new ATOM 0 HG23 ILE A 22 15.995 6.459 -0.703 1.00 0.00 H new ATOM 0 HD11 ILE A 22 14.935 3.248 1.178 1.00 0.00 H new ATOM 0 HD12 ILE A 22 15.164 4.974 0.806 1.00 0.00 H new ATOM 0 HD13 ILE A 22 14.085 3.982 -0.203 1.00 0.00 H new ATOM 344 N HIS A 23 16.428 4.985 -4.643 1.00 0.00 N ATOM 345 CA HIS A 23 16.890 5.543 -5.878 1.00 0.00 C ATOM 346 C HIS A 23 16.129 4.907 -7.010 1.00 0.00 C ATOM 347 O HIS A 23 15.220 4.106 -6.792 1.00 0.00 O ATOM 348 CB HIS A 23 18.409 5.324 -6.070 1.00 0.00 C ATOM 349 CG HIS A 23 19.189 5.824 -4.880 1.00 0.00 C ATOM 350 ND1 HIS A 23 19.297 7.160 -4.553 1.00 0.00 N ATOM 351 CD2 HIS A 23 19.837 5.150 -3.888 1.00 0.00 C ATOM 352 CE1 HIS A 23 20.003 7.225 -3.396 1.00 0.00 C ATOM 353 NE2 HIS A 23 20.351 6.032 -2.954 1.00 0.00 N ATOM 0 H HIS A 23 16.928 4.131 -4.395 1.00 0.00 H new ATOM 0 HA HIS A 23 16.717 6.619 -5.863 1.00 0.00 H new ATOM 0 HB2 HIS A 23 18.610 4.263 -6.219 1.00 0.00 H new ATOM 0 HB3 HIS A 23 18.742 5.841 -6.970 1.00 0.00 H new ATOM 0 HD2 HIS A 23 19.936 4.076 -3.838 1.00 0.00 H new ATOM 0 HE1 HIS A 23 20.252 8.148 -2.894 1.00 0.00 H new ATOM 0 HE2 HIS A 23 20.881 5.809 -2.111 1.00 0.00 H new ATOM 361 N HIS A 24 16.492 5.269 -8.261 1.00 0.00 N ATOM 362 CA HIS A 24 15.867 4.747 -9.450 1.00 0.00 C ATOM 363 C HIS A 24 16.522 3.384 -9.756 1.00 0.00 C ATOM 364 O HIS A 24 17.737 3.308 -9.974 1.00 0.00 O ATOM 365 CB HIS A 24 16.057 5.691 -10.662 1.00 0.00 C ATOM 366 CG HIS A 24 15.314 5.265 -11.903 1.00 0.00 C ATOM 367 ND1 HIS A 24 15.738 4.286 -12.777 1.00 0.00 N ATOM 368 CD2 HIS A 24 14.127 5.710 -12.398 1.00 0.00 C ATOM 369 CE1 HIS A 24 14.794 4.190 -13.746 1.00 0.00 C ATOM 370 NE2 HIS A 24 13.798 5.034 -13.559 1.00 0.00 N ATOM 0 H HIS A 24 17.237 5.940 -8.452 1.00 0.00 H new ATOM 0 HA HIS A 24 14.795 4.650 -9.279 1.00 0.00 H new ATOM 0 HB2 HIS A 24 15.730 6.692 -10.382 1.00 0.00 H new ATOM 0 HB3 HIS A 24 17.120 5.756 -10.894 1.00 0.00 H new ATOM 0 HD2 HIS A 24 13.525 6.484 -11.946 1.00 0.00 H new ATOM 0 HE1 HIS A 24 14.851 3.501 -14.576 1.00 0.00 H new ATOM 0 HE2 HIS A 24 12.970 5.160 -14.141 1.00 0.00 H new HETATM 378 N NH2 A 25 15.689 2.300 -9.765 1.00 0.00 N TER 381 NH2 A 25