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 X(o=0,f=0) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=-0.045) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 169:sc= -0.0126 (180deg=-0.146) USER MOD Single : A 17 ASN : amide:sc= -0.247 X(o=-0.25,f=-0.2) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=-0.072) 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= -0.0153 X(o=-0.015,f=-0.062) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -6.681 3.210 11.905 1.00 0.00 C HETATM 2 O ACE A 1 -6.244 2.074 11.736 1.00 0.00 O HETATM 3 CH3 ACE A 1 -5.787 4.314 12.367 1.00 0.00 C HETATM 0 H1 ACE A 1 -5.775 5.109 11.621 1.00 0.00 H new HETATM 0 H2 ACE A 1 -6.157 4.710 13.313 1.00 0.00 H new HETATM 0 H3 ACE A 1 -4.776 3.930 12.505 1.00 0.00 H new ATOM 7 N PHE A 2 -7.976 3.541 11.694 1.00 0.00 N ATOM 8 CA PHE A 2 -8.991 2.597 11.287 1.00 0.00 C ATOM 9 C PHE A 2 -9.181 2.737 9.802 1.00 0.00 C ATOM 10 O PHE A 2 -8.552 3.584 9.167 1.00 0.00 O ATOM 11 CB PHE A 2 -10.353 2.843 11.987 1.00 0.00 C ATOM 12 CG PHE A 2 -10.192 2.736 13.480 1.00 0.00 C ATOM 13 CD1 PHE A 2 -9.935 1.490 14.081 1.00 0.00 C ATOM 14 CD2 PHE A 2 -10.285 3.877 14.295 1.00 0.00 C ATOM 15 CE1 PHE A 2 -9.768 1.390 15.468 1.00 0.00 C ATOM 16 CE2 PHE A 2 -10.119 3.779 15.682 1.00 0.00 C ATOM 17 CZ PHE A 2 -9.861 2.534 16.269 1.00 0.00 C ATOM 0 H PHE A 2 -8.330 4.491 11.809 1.00 0.00 H new ATOM 0 HA PHE A 2 -8.658 1.598 11.568 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -10.733 3.830 11.724 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -11.087 2.116 11.639 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -9.866 0.604 13.468 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -10.486 4.839 13.847 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -9.567 0.430 15.920 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -10.190 4.663 16.299 1.00 0.00 H new ATOM 0 HZ PHE A 2 -9.734 2.457 17.339 1.00 0.00 H new ATOM 27 N GLU A 3 -10.060 1.871 9.235 1.00 0.00 N ATOM 28 CA GLU A 3 -10.420 1.785 7.831 1.00 0.00 C ATOM 29 C GLU A 3 -9.333 1.093 7.047 1.00 0.00 C ATOM 30 O GLU A 3 -8.151 1.425 7.150 1.00 0.00 O ATOM 31 CB GLU A 3 -10.848 3.095 7.106 1.00 0.00 C ATOM 32 CG GLU A 3 -12.224 3.656 7.526 1.00 0.00 C ATOM 33 CD GLU A 3 -12.202 4.253 8.932 1.00 0.00 C ATOM 34 OE1 GLU A 3 -11.452 5.244 9.145 1.00 0.00 O ATOM 35 OE2 GLU A 3 -12.941 3.733 9.810 1.00 0.00 O ATOM 0 H GLU A 3 -10.557 1.180 9.797 1.00 0.00 H new ATOM 0 HA GLU A 3 -11.339 1.200 7.855 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -10.091 3.857 7.289 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -10.861 2.910 6.032 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -12.535 4.420 6.814 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -12.967 2.860 7.483 1.00 0.00 H new ATOM 42 N ASP A 4 -9.738 0.098 6.227 1.00 0.00 N ATOM 43 CA ASP A 4 -8.870 -0.589 5.314 1.00 0.00 C ATOM 44 C ASP A 4 -9.733 -0.734 4.098 1.00 0.00 C ATOM 45 O ASP A 4 -10.418 -1.737 3.900 1.00 0.00 O ATOM 46 CB ASP A 4 -8.365 -1.964 5.830 1.00 0.00 C ATOM 47 CG ASP A 4 -7.351 -2.582 4.861 1.00 0.00 C ATOM 48 OD1 ASP A 4 -6.291 -1.942 4.626 1.00 0.00 O ATOM 49 OD2 ASP A 4 -7.626 -3.698 4.346 1.00 0.00 O ATOM 0 H ASP A 4 -10.701 -0.238 6.200 1.00 0.00 H new ATOM 0 HA ASP A 4 -7.942 -0.043 5.144 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -7.906 -1.841 6.811 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -9.210 -2.641 5.956 1.00 0.00 H new ATOM 54 N LEU A 5 -9.719 0.326 3.264 1.00 0.00 N ATOM 55 CA LEU A 5 -10.486 0.428 2.050 1.00 0.00 C ATOM 56 C LEU A 5 -9.710 -0.277 0.958 1.00 0.00 C ATOM 57 O LEU A 5 -8.508 -0.482 1.131 1.00 0.00 O ATOM 58 CB LEU A 5 -10.688 1.913 1.645 1.00 0.00 C ATOM 59 CG LEU A 5 -11.300 2.810 2.751 1.00 0.00 C ATOM 60 CD1 LEU A 5 -11.319 4.284 2.302 1.00 0.00 C ATOM 61 CD2 LEU A 5 -12.702 2.347 3.195 1.00 0.00 C ATOM 0 H LEU A 5 -9.147 1.152 3.442 1.00 0.00 H new ATOM 0 HA LEU A 5 -11.467 -0.022 2.199 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -9.724 2.329 1.351 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -11.333 1.951 0.767 1.00 0.00 H new ATOM 0 HG LEU A 5 -10.657 2.715 3.626 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -11.752 4.899 3.091 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -10.301 4.616 2.101 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -11.918 4.381 1.396 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -13.077 3.015 3.971 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -13.379 2.367 2.341 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -12.643 1.332 3.588 1.00 0.00 H new ATOM 73 N PRO A 6 -10.300 -0.673 -0.172 1.00 0.00 N ATOM 74 CA PRO A 6 -9.574 -1.293 -1.274 1.00 0.00 C ATOM 75 C PRO A 6 -8.911 -0.252 -2.143 1.00 0.00 C ATOM 76 O PRO A 6 -8.397 -0.599 -3.204 1.00 0.00 O ATOM 77 CB PRO A 6 -10.664 -2.047 -2.051 1.00 0.00 C ATOM 78 CG PRO A 6 -11.937 -1.235 -1.799 1.00 0.00 C ATOM 79 CD PRO A 6 -11.751 -0.753 -0.360 1.00 0.00 C ATOM 0 HA PRO A 6 -8.770 -1.946 -0.933 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -10.430 -2.100 -3.114 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -10.769 -3.072 -1.696 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -12.030 -0.402 -2.496 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -12.834 -1.844 -1.909 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -12.223 0.217 -0.204 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -12.203 -1.445 0.350 1.00 0.00 H new ATOM 87 N ASN A 7 -8.904 1.010 -1.678 1.00 0.00 N ATOM 88 CA ASN A 7 -8.254 2.143 -2.281 1.00 0.00 C ATOM 89 C ASN A 7 -7.054 2.451 -1.430 1.00 0.00 C ATOM 90 O ASN A 7 -6.020 2.906 -1.916 1.00 0.00 O ATOM 91 CB ASN A 7 -9.200 3.372 -2.335 1.00 0.00 C ATOM 92 CG ASN A 7 -8.589 4.501 -3.180 1.00 0.00 C ATOM 93 OD1 ASN A 7 -8.428 4.352 -4.397 1.00 0.00 O ATOM 94 ND2 ASN A 7 -8.241 5.640 -2.509 1.00 0.00 N ATOM 0 H ASN A 7 -9.388 1.261 -0.816 1.00 0.00 H new ATOM 0 HA ASN A 7 -7.970 1.917 -3.309 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -10.161 3.077 -2.756 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -9.392 3.732 -1.324 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -7.825 6.423 -3.014 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -8.397 5.707 -1.503 1.00 0.00 H new ATOM 101 N PHE A 8 -7.190 2.166 -0.117 1.00 0.00 N ATOM 102 CA PHE A 8 -6.186 2.352 0.903 1.00 0.00 C ATOM 103 C PHE A 8 -5.186 1.218 0.853 1.00 0.00 C ATOM 104 O PHE A 8 -4.126 1.299 1.466 1.00 0.00 O ATOM 105 CB PHE A 8 -6.842 2.429 2.312 1.00 0.00 C ATOM 106 CG PHE A 8 -5.879 2.853 3.395 1.00 0.00 C ATOM 107 CD1 PHE A 8 -5.216 4.091 3.324 1.00 0.00 C ATOM 108 CD2 PHE A 8 -5.619 2.003 4.484 1.00 0.00 C ATOM 109 CE1 PHE A 8 -4.300 4.465 4.315 1.00 0.00 C ATOM 110 CE2 PHE A 8 -4.710 2.378 5.480 1.00 0.00 C ATOM 111 CZ PHE A 8 -4.048 3.609 5.394 1.00 0.00 C ATOM 0 H PHE A 8 -8.056 1.781 0.259 1.00 0.00 H new ATOM 0 HA PHE A 8 -5.668 3.293 0.715 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -7.675 3.132 2.280 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -7.257 1.454 2.566 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -5.415 4.759 2.499 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -6.125 1.052 4.553 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -3.788 5.414 4.247 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -4.519 1.719 6.314 1.00 0.00 H new ATOM 0 HZ PHE A 8 -3.343 3.898 6.160 1.00 0.00 H new ATOM 121 N GLY A 9 -5.488 0.145 0.083 1.00 0.00 N ATOM 122 CA GLY A 9 -4.593 -0.965 -0.133 1.00 0.00 C ATOM 123 C GLY A 9 -3.515 -0.604 -1.119 1.00 0.00 C ATOM 124 O GLY A 9 -2.455 -1.223 -1.133 1.00 0.00 O ATOM 0 H GLY A 9 -6.379 0.047 -0.403 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.141 -1.262 0.813 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.155 -1.824 -0.501 1.00 0.00 H new ATOM 128 N HIS A 10 -3.766 0.426 -1.964 1.00 0.00 N ATOM 129 CA HIS A 10 -2.821 0.931 -2.933 1.00 0.00 C ATOM 130 C HIS A 10 -1.924 1.945 -2.273 1.00 0.00 C ATOM 131 O HIS A 10 -0.780 2.128 -2.683 1.00 0.00 O ATOM 132 CB HIS A 10 -3.512 1.639 -4.123 1.00 0.00 C ATOM 133 CG HIS A 10 -4.427 0.737 -4.901 1.00 0.00 C ATOM 134 ND1 HIS A 10 -5.716 0.418 -4.528 1.00 0.00 N ATOM 135 CD2 HIS A 10 -4.202 0.061 -6.062 1.00 0.00 C ATOM 136 CE1 HIS A 10 -6.199 -0.426 -5.474 1.00 0.00 C ATOM 137 NE2 HIS A 10 -5.318 -0.671 -6.423 1.00 0.00 N ATOM 0 H HIS A 10 -4.656 0.924 -1.974 1.00 0.00 H new ATOM 0 HA HIS A 10 -2.265 0.071 -3.307 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -4.083 2.489 -3.749 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.749 2.037 -4.793 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -3.280 0.092 -6.623 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -7.192 -0.849 -5.452 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -5.434 -1.268 -7.242 1.00 0.00 H new ATOM 145 N ILE A 11 -2.443 2.620 -1.219 1.00 0.00 N ATOM 146 CA ILE A 11 -1.779 3.683 -0.495 1.00 0.00 C ATOM 147 C ILE A 11 -0.846 3.047 0.514 1.00 0.00 C ATOM 148 O ILE A 11 0.183 3.619 0.868 1.00 0.00 O ATOM 149 CB ILE A 11 -2.795 4.630 0.156 1.00 0.00 C ATOM 150 CG1 ILE A 11 -3.576 5.388 -0.955 1.00 0.00 C ATOM 151 CG2 ILE A 11 -2.107 5.619 1.129 1.00 0.00 C ATOM 152 CD1 ILE A 11 -4.742 6.246 -0.445 1.00 0.00 C ATOM 0 H ILE A 11 -3.372 2.416 -0.851 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.196 4.303 -1.176 1.00 0.00 H new ATOM 0 HB ILE A 11 -3.496 4.041 0.748 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -2.880 6.029 -1.497 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -3.962 4.661 -1.669 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -2.857 6.275 1.572 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -1.601 5.061 1.917 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -1.378 6.218 0.584 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -5.228 6.737 -1.288 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -5.463 5.611 0.070 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -4.364 7.000 0.245 1.00 0.00 H new ATOM 164 N GLN A 12 -1.168 1.813 0.963 1.00 0.00 N ATOM 165 CA GLN A 12 -0.383 1.037 1.894 1.00 0.00 C ATOM 166 C GLN A 12 0.886 0.550 1.238 1.00 0.00 C ATOM 167 O GLN A 12 1.957 0.569 1.844 1.00 0.00 O ATOM 168 CB GLN A 12 -1.200 -0.180 2.391 1.00 0.00 C ATOM 169 CG GLN A 12 -0.498 -1.039 3.459 1.00 0.00 C ATOM 170 CD GLN A 12 -1.456 -2.128 3.959 1.00 0.00 C ATOM 171 OE1 GLN A 12 -1.866 -2.113 5.126 1.00 0.00 O ATOM 172 NE2 GLN A 12 -1.811 -3.085 3.049 1.00 0.00 N ATOM 0 H GLN A 12 -2.016 1.331 0.664 1.00 0.00 H new ATOM 0 HA GLN A 12 -0.126 1.675 2.740 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -2.146 0.177 2.797 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -1.439 -0.813 1.536 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.399 -1.495 3.041 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -0.179 -0.412 4.291 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -1.442 -3.047 2.099 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -2.445 -3.836 3.320 1.00 0.00 H new ATOM 181 N VAL A 13 0.783 0.124 -0.045 1.00 0.00 N ATOM 182 CA VAL A 13 1.874 -0.419 -0.826 1.00 0.00 C ATOM 183 C VAL A 13 2.748 0.703 -1.339 1.00 0.00 C ATOM 184 O VAL A 13 3.916 0.497 -1.659 1.00 0.00 O ATOM 185 CB VAL A 13 1.347 -1.314 -1.950 1.00 0.00 C ATOM 186 CG1 VAL A 13 2.472 -1.835 -2.872 1.00 0.00 C ATOM 187 CG2 VAL A 13 0.612 -2.506 -1.298 1.00 0.00 C ATOM 0 H VAL A 13 -0.096 0.158 -0.562 1.00 0.00 H new ATOM 0 HA VAL A 13 2.493 -1.052 -0.190 1.00 0.00 H new ATOM 0 HB VAL A 13 0.678 -0.726 -2.578 1.00 0.00 H new ATOM 0 HG11 VAL A 13 2.042 -2.464 -3.651 1.00 0.00 H new ATOM 0 HG12 VAL A 13 2.987 -0.991 -3.331 1.00 0.00 H new ATOM 0 HG13 VAL A 13 3.182 -2.418 -2.286 1.00 0.00 H new ATOM 0 HG21 VAL A 13 0.224 -3.164 -2.076 1.00 0.00 H new ATOM 0 HG22 VAL A 13 1.307 -3.061 -0.667 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -0.214 -2.136 -0.690 1.00 0.00 H new ATOM 197 N LYS A 14 2.214 1.944 -1.363 1.00 0.00 N ATOM 198 CA LYS A 14 2.912 3.147 -1.753 1.00 0.00 C ATOM 199 C LYS A 14 4.054 3.472 -0.816 1.00 0.00 C ATOM 200 O LYS A 14 5.092 3.974 -1.243 1.00 0.00 O ATOM 201 CB LYS A 14 1.951 4.362 -1.773 1.00 0.00 C ATOM 202 CG LYS A 14 2.340 5.453 -2.782 1.00 0.00 C ATOM 203 CD LYS A 14 2.065 5.052 -4.244 1.00 0.00 C ATOM 204 CE LYS A 14 0.578 5.016 -4.642 1.00 0.00 C ATOM 205 NZ LYS A 14 -0.066 6.340 -4.474 1.00 0.00 N ATOM 0 H LYS A 14 1.245 2.121 -1.097 1.00 0.00 H new ATOM 0 HA LYS A 14 3.309 2.958 -2.751 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.945 4.012 -2.003 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.916 4.800 -0.776 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.789 6.365 -2.552 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.399 5.683 -2.668 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.584 5.751 -4.900 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.497 4.067 -4.422 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.487 4.696 -5.680 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.056 4.277 -4.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.005 6.329 -4.921 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.168 6.550 -3.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.522 7.071 -4.922 1.00 0.00 H new ATOM 219 N VAL A 15 3.872 3.161 0.493 1.00 0.00 N ATOM 220 CA VAL A 15 4.837 3.388 1.548 1.00 0.00 C ATOM 221 C VAL A 15 5.954 2.377 1.428 1.00 0.00 C ATOM 222 O VAL A 15 7.113 2.685 1.702 1.00 0.00 O ATOM 223 CB VAL A 15 4.201 3.287 2.934 1.00 0.00 C ATOM 224 CG1 VAL A 15 5.225 3.631 4.038 1.00 0.00 C ATOM 225 CG2 VAL A 15 2.990 4.242 2.999 1.00 0.00 C ATOM 0 H VAL A 15 3.012 2.731 0.833 1.00 0.00 H new ATOM 0 HA VAL A 15 5.227 4.400 1.436 1.00 0.00 H new ATOM 0 HB VAL A 15 3.869 2.263 3.103 1.00 0.00 H new ATOM 0 HG11 VAL A 15 4.748 3.552 5.015 1.00 0.00 H new ATOM 0 HG12 VAL A 15 6.063 2.936 3.986 1.00 0.00 H new ATOM 0 HG13 VAL A 15 5.588 4.648 3.893 1.00 0.00 H new ATOM 0 HG21 VAL A 15 2.528 4.178 3.984 1.00 0.00 H new ATOM 0 HG22 VAL A 15 3.323 5.264 2.820 1.00 0.00 H new ATOM 0 HG23 VAL A 15 2.262 3.959 2.238 1.00 0.00 H new ATOM 235 N PHE A 16 5.619 1.141 0.980 1.00 0.00 N ATOM 236 CA PHE A 16 6.552 0.052 0.797 1.00 0.00 C ATOM 237 C PHE A 16 7.484 0.342 -0.362 1.00 0.00 C ATOM 238 O PHE A 16 8.667 0.015 -0.296 1.00 0.00 O ATOM 239 CB PHE A 16 5.803 -1.288 0.551 1.00 0.00 C ATOM 240 CG PHE A 16 6.734 -2.475 0.555 1.00 0.00 C ATOM 241 CD1 PHE A 16 7.309 -2.928 1.756 1.00 0.00 C ATOM 242 CD2 PHE A 16 7.062 -3.131 -0.646 1.00 0.00 C ATOM 243 CE1 PHE A 16 8.194 -4.013 1.757 1.00 0.00 C ATOM 244 CE2 PHE A 16 7.948 -4.214 -0.647 1.00 0.00 C ATOM 245 CZ PHE A 16 8.514 -4.657 0.555 1.00 0.00 C ATOM 0 H PHE A 16 4.661 0.890 0.736 1.00 0.00 H new ATOM 0 HA PHE A 16 7.139 -0.043 1.710 1.00 0.00 H new ATOM 0 HB2 PHE A 16 5.043 -1.423 1.320 1.00 0.00 H new ATOM 0 HB3 PHE A 16 5.283 -1.240 -0.406 1.00 0.00 H new ATOM 0 HD1 PHE A 16 7.066 -2.435 2.685 1.00 0.00 H new ATOM 0 HD2 PHE A 16 6.626 -2.796 -1.575 1.00 0.00 H new ATOM 0 HE1 PHE A 16 8.630 -4.353 2.685 1.00 0.00 H new ATOM 0 HE2 PHE A 16 8.195 -4.708 -1.575 1.00 0.00 H new ATOM 0 HZ PHE A 16 9.196 -5.494 0.555 1.00 0.00 H new ATOM 255 N ASN A 17 6.963 0.979 -1.440 1.00 0.00 N ATOM 256 CA ASN A 17 7.716 1.298 -2.635 1.00 0.00 C ATOM 257 C ASN A 17 8.586 2.507 -2.411 1.00 0.00 C ATOM 258 O ASN A 17 9.592 2.679 -3.096 1.00 0.00 O ATOM 259 CB ASN A 17 6.817 1.615 -3.861 1.00 0.00 C ATOM 260 CG ASN A 17 5.899 0.441 -4.238 1.00 0.00 C ATOM 261 OD1 ASN A 17 4.709 0.651 -4.505 1.00 0.00 O ATOM 262 ND2 ASN A 17 6.468 -0.801 -4.280 1.00 0.00 N ATOM 0 H ASN A 17 5.990 1.282 -1.484 1.00 0.00 H new ATOM 0 HA ASN A 17 8.307 0.406 -2.844 1.00 0.00 H new ATOM 0 HB2 ASN A 17 6.208 2.493 -3.644 1.00 0.00 H new ATOM 0 HB3 ASN A 17 7.447 1.867 -4.714 1.00 0.00 H new ATOM 0 HD21 ASN A 17 5.906 -1.611 -4.541 1.00 0.00 H new ATOM 0 HD22 ASN A 17 7.455 -0.918 -4.050 1.00 0.00 H new ATOM 269 N HIS A 18 8.225 3.364 -1.426 1.00 0.00 N ATOM 270 CA HIS A 18 8.986 4.533 -1.059 1.00 0.00 C ATOM 271 C HIS A 18 10.227 4.104 -0.319 1.00 0.00 C ATOM 272 O HIS A 18 11.324 4.569 -0.621 1.00 0.00 O ATOM 273 CB HIS A 18 8.169 5.504 -0.179 1.00 0.00 C ATOM 274 CG HIS A 18 8.865 6.814 0.054 1.00 0.00 C ATOM 275 ND1 HIS A 18 8.921 7.850 -0.854 1.00 0.00 N ATOM 276 CD2 HIS A 18 9.596 7.221 1.124 1.00 0.00 C ATOM 277 CE1 HIS A 18 9.668 8.829 -0.283 1.00 0.00 C ATOM 278 NE2 HIS A 18 10.099 8.493 0.919 1.00 0.00 N ATOM 0 H HIS A 18 7.380 3.241 -0.869 1.00 0.00 H new ATOM 0 HA HIS A 18 9.251 5.062 -1.974 1.00 0.00 H new ATOM 0 HB2 HIS A 18 7.205 5.691 -0.652 1.00 0.00 H new ATOM 0 HB3 HIS A 18 7.966 5.031 0.782 1.00 0.00 H new ATOM 0 HD2 HIS A 18 9.762 6.632 2.014 1.00 0.00 H new ATOM 0 HE1 HIS A 18 9.885 9.775 -0.758 1.00 0.00 H new ATOM 0 HE2 HIS A 18 10.674 9.047 1.554 1.00 0.00 H new ATOM 286 N GLY A 19 10.070 3.165 0.645 1.00 0.00 N ATOM 287 CA GLY A 19 11.153 2.655 1.452 1.00 0.00 C ATOM 288 C GLY A 19 11.791 1.440 0.838 1.00 0.00 C ATOM 289 O GLY A 19 12.463 0.678 1.533 1.00 0.00 O ATOM 0 H GLY A 19 9.166 2.749 0.870 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.906 3.433 1.582 1.00 0.00 H new ATOM 0 HA3 GLY A 19 10.779 2.405 2.445 1.00 0.00 H new ATOM 293 N GLU A 20 11.616 1.240 -0.492 1.00 0.00 N ATOM 294 CA GLU A 20 12.243 0.183 -1.249 1.00 0.00 C ATOM 295 C GLU A 20 13.633 0.634 -1.606 1.00 0.00 C ATOM 296 O GLU A 20 14.588 -0.137 -1.520 1.00 0.00 O ATOM 297 CB GLU A 20 11.433 -0.133 -2.533 1.00 0.00 C ATOM 298 CG GLU A 20 11.861 -1.382 -3.333 1.00 0.00 C ATOM 299 CD GLU A 20 13.072 -1.108 -4.226 1.00 0.00 C ATOM 300 OE1 GLU A 20 12.981 -0.187 -5.082 1.00 0.00 O ATOM 301 OE2 GLU A 20 14.100 -1.819 -4.069 1.00 0.00 O ATOM 0 H GLU A 20 11.016 1.837 -1.061 1.00 0.00 H new ATOM 0 HA GLU A 20 12.279 -0.729 -0.653 1.00 0.00 H new ATOM 0 HB2 GLU A 20 10.386 -0.250 -2.254 1.00 0.00 H new ATOM 0 HB3 GLU A 20 11.493 0.731 -3.194 1.00 0.00 H new ATOM 0 HG2 GLU A 20 12.097 -2.191 -2.642 1.00 0.00 H new ATOM 0 HG3 GLU A 20 11.027 -1.721 -3.948 1.00 0.00 H new ATOM 308 N HIS A 21 13.762 1.922 -2.006 1.00 0.00 N ATOM 309 CA HIS A 21 14.979 2.501 -2.521 1.00 0.00 C ATOM 310 C HIS A 21 15.976 2.781 -1.426 1.00 0.00 C ATOM 311 O HIS A 21 15.717 2.550 -0.245 1.00 0.00 O ATOM 312 CB HIS A 21 14.693 3.811 -3.284 1.00 0.00 C ATOM 313 CG HIS A 21 13.676 3.590 -4.363 1.00 0.00 C ATOM 314 ND1 HIS A 21 13.931 2.970 -5.568 1.00 0.00 N ATOM 315 CD2 HIS A 21 12.338 3.825 -4.343 1.00 0.00 C ATOM 316 CE1 HIS A 21 12.740 2.872 -6.213 1.00 0.00 C ATOM 317 NE2 HIS A 21 11.745 3.376 -5.508 1.00 0.00 N ATOM 0 H HIS A 21 12.989 2.586 -1.969 1.00 0.00 H new ATOM 0 HA HIS A 21 15.405 1.766 -3.204 1.00 0.00 H new ATOM 0 HB2 HIS A 21 14.333 4.570 -2.589 1.00 0.00 H new ATOM 0 HB3 HIS A 21 15.616 4.191 -3.721 1.00 0.00 H new ATOM 0 HD2 HIS A 21 11.810 4.298 -3.528 1.00 0.00 H new ATOM 0 HE1 HIS A 21 12.621 2.432 -7.192 1.00 0.00 H new ATOM 0 HE2 HIS A 21 10.759 3.424 -5.765 1.00 0.00 H new ATOM 325 N ILE A 22 17.165 3.290 -1.827 1.00 0.00 N ATOM 326 CA ILE A 22 18.247 3.640 -0.938 1.00 0.00 C ATOM 327 C ILE A 22 17.963 5.033 -0.467 1.00 0.00 C ATOM 328 O ILE A 22 17.623 5.265 0.693 1.00 0.00 O ATOM 329 CB ILE A 22 19.623 3.529 -1.594 1.00 0.00 C ATOM 330 CG1 ILE A 22 19.835 2.087 -2.131 1.00 0.00 C ATOM 331 CG2 ILE A 22 20.716 3.932 -0.575 1.00 0.00 C ATOM 332 CD1 ILE A 22 21.157 1.887 -2.879 1.00 0.00 C ATOM 0 H ILE A 22 17.382 3.465 -2.808 1.00 0.00 H new ATOM 0 HA ILE A 22 18.291 2.939 -0.105 1.00 0.00 H new ATOM 0 HB ILE A 22 19.689 4.210 -2.443 1.00 0.00 H new ATOM 0 HG12 ILE A 22 19.794 1.389 -1.294 1.00 0.00 H new ATOM 0 HG13 ILE A 22 19.011 1.834 -2.798 1.00 0.00 H new ATOM 0 HG21 ILE A 22 21.697 3.853 -1.043 1.00 0.00 H new ATOM 0 HG22 ILE A 22 20.550 4.960 -0.251 1.00 0.00 H new ATOM 0 HG23 ILE A 22 20.671 3.268 0.288 1.00 0.00 H new ATOM 0 HD11 ILE A 22 21.229 0.855 -3.222 1.00 0.00 H new ATOM 0 HD12 ILE A 22 21.194 2.558 -3.737 1.00 0.00 H new ATOM 0 HD13 ILE A 22 21.990 2.106 -2.211 1.00 0.00 H new ATOM 344 N HIS A 23 18.078 5.980 -1.411 1.00 0.00 N ATOM 345 CA HIS A 23 17.769 7.366 -1.237 1.00 0.00 C ATOM 346 C HIS A 23 16.320 7.557 -1.578 1.00 0.00 C ATOM 347 O HIS A 23 15.868 7.156 -2.650 1.00 0.00 O ATOM 348 CB HIS A 23 18.624 8.304 -2.121 1.00 0.00 C ATOM 349 CG HIS A 23 18.339 9.768 -1.883 1.00 0.00 C ATOM 350 ND1 HIS A 23 18.634 10.416 -0.701 1.00 0.00 N ATOM 351 CD2 HIS A 23 17.722 10.697 -2.667 1.00 0.00 C ATOM 352 CE1 HIS A 23 18.190 11.691 -0.831 1.00 0.00 C ATOM 353 NE2 HIS A 23 17.628 11.908 -2.004 1.00 0.00 N ATOM 0 H HIS A 23 18.406 5.767 -2.353 1.00 0.00 H new ATOM 0 HA HIS A 23 17.990 7.630 -0.203 1.00 0.00 H new ATOM 0 HB2 HIS A 23 19.680 8.110 -1.930 1.00 0.00 H new ATOM 0 HB3 HIS A 23 18.441 8.071 -3.170 1.00 0.00 H new ATOM 0 HD2 HIS A 23 17.357 10.513 -3.667 1.00 0.00 H new ATOM 0 HE1 HIS A 23 18.286 12.443 -0.062 1.00 0.00 H new ATOM 0 HE2 HIS A 23 17.216 12.776 -2.347 1.00 0.00 H new ATOM 361 N HIS A 24 15.564 8.172 -0.645 1.00 0.00 N ATOM 362 CA HIS A 24 14.167 8.446 -0.828 1.00 0.00 C ATOM 363 C HIS A 24 13.813 9.490 0.246 1.00 0.00 C ATOM 364 O HIS A 24 14.095 9.293 1.434 1.00 0.00 O ATOM 365 CB HIS A 24 13.248 7.209 -0.657 1.00 0.00 C ATOM 366 CG HIS A 24 13.513 6.374 0.570 1.00 0.00 C ATOM 367 ND1 HIS A 24 14.411 5.328 0.612 1.00 0.00 N ATOM 368 CD2 HIS A 24 12.972 6.443 1.818 1.00 0.00 C ATOM 369 CE1 HIS A 24 14.368 4.823 1.869 1.00 0.00 C ATOM 370 NE2 HIS A 24 13.511 5.466 2.637 1.00 0.00 N ATOM 0 H HIS A 24 15.930 8.485 0.254 1.00 0.00 H new ATOM 0 HA HIS A 24 14.002 8.785 -1.851 1.00 0.00 H new ATOM 0 HB2 HIS A 24 12.212 7.548 -0.629 1.00 0.00 H new ATOM 0 HB3 HIS A 24 13.353 6.575 -1.537 1.00 0.00 H new ATOM 0 HD2 HIS A 24 12.226 7.161 2.126 1.00 0.00 H new ATOM 0 HE1 HIS A 24 14.967 3.989 2.203 1.00 0.00 H new ATOM 0 HE2 HIS A 24 13.293 5.284 3.617 1.00 0.00 H new HETATM 378 N NH2 A 25 13.188 10.623 -0.194 1.00 0.00 N TER 381 NH2 A 25