USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 271 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 Set 1.1: A 24 LYS NZ :NH3+ 152:sc= -0.171 (180deg=-1.05) USER MOD Set 1.2: A 30 HIS : no HE2:sc= -3.47 K(o=-3.6,f=-6.1!) USER MOD Set 2.1: A 14 ASN : amide:sc= 0.252 K(o=0.98,f=-0.15) USER MOD Set 2.2: A 15 SER OG : rot -80:sc= 0.723 USER MOD Single : A 4 GLN : amide:sc=-0.00142 X(o=-0.0014,f=0) USER MOD Single : A 6 MET CE :methyl 149:sc= -0.26 (180deg=-1.6) USER MOD Single : A 7 HIS : no HE2:sc= 0.192 K(o=0.19,f=-0.86) USER MOD Single : A 8 ASN : amide:sc= 0.316 X(o=0.32,f=0) USER MOD Single : A 11 LYS NZ :NH3+ 167:sc= 0.0228 (180deg=0.00888) USER MOD Single : A 12 HIS : no HD1:sc= -0.13 X(o=-0.13,f=0) USER MOD Single : A 16 MET CE :methyl -118:sc=-0.00463 (180deg=-0.11) USER MOD Single : A 25 LYS NZ :NH3+ 179:sc= -0.0114 (180deg=-0.0123) USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 ASN : amide:sc= -0.393 X(o=-0.39,f=-0.34) USER MOD ----------------------------------------------------------------- ATOM 12 N GLU A 2 0.777 -16.356 8.530 1.00 0.00 N ATOM 13 CA GLU A 2 0.895 -15.048 7.794 1.00 0.00 C ATOM 14 C GLU A 2 -0.490 -14.538 7.340 1.00 0.00 C ATOM 15 O GLU A 2 -0.660 -13.345 7.182 1.00 0.00 O ATOM 16 CB GLU A 2 1.800 -15.227 6.566 1.00 0.00 C ATOM 17 CG GLU A 2 3.202 -14.686 6.878 1.00 0.00 C ATOM 18 CD GLU A 2 4.020 -14.586 5.584 1.00 0.00 C ATOM 19 OE1 GLU A 2 4.666 -15.562 5.240 1.00 0.00 O ATOM 20 OE2 GLU A 2 3.986 -13.535 4.963 1.00 0.00 O ATOM 0 HA GLU A 2 1.328 -14.313 8.472 1.00 0.00 H new ATOM 0 HB2 GLU A 2 1.858 -16.281 6.295 1.00 0.00 H new ATOM 0 HB3 GLU A 2 1.378 -14.700 5.710 1.00 0.00 H new ATOM 0 HG2 GLU A 2 3.127 -13.706 7.348 1.00 0.00 H new ATOM 0 HG3 GLU A 2 3.706 -15.342 7.588 1.00 0.00 H new ATOM 27 N ILE A 3 -1.473 -15.421 7.134 1.00 0.00 N ATOM 28 CA ILE A 3 -2.860 -14.981 6.690 1.00 0.00 C ATOM 29 C ILE A 3 -3.380 -13.860 7.620 1.00 0.00 C ATOM 30 O ILE A 3 -3.876 -12.852 7.149 1.00 0.00 O ATOM 31 CB ILE A 3 -3.836 -16.185 6.717 1.00 0.00 C ATOM 32 CG1 ILE A 3 -3.369 -17.264 5.721 1.00 0.00 C ATOM 33 CG2 ILE A 3 -5.252 -15.729 6.327 1.00 0.00 C ATOM 34 CD1 ILE A 3 -3.916 -18.633 6.142 1.00 0.00 C ATOM 0 H ILE A 3 -1.369 -16.428 7.256 1.00 0.00 H new ATOM 0 HA ILE A 3 -2.799 -14.599 5.671 1.00 0.00 H new ATOM 0 HB ILE A 3 -3.849 -16.595 7.727 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -3.714 -17.018 4.717 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -2.280 -17.293 5.686 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -5.929 -16.583 6.350 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -5.598 -14.973 7.032 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -5.234 -15.307 5.322 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -3.582 -19.392 5.434 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -3.550 -18.880 7.138 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -5.005 -18.602 6.154 1.00 0.00 H new ATOM 46 N GLN A 4 -3.237 -14.032 8.927 1.00 0.00 N ATOM 47 CA GLN A 4 -3.684 -12.978 9.922 1.00 0.00 C ATOM 48 C GLN A 4 -2.974 -11.646 9.632 1.00 0.00 C ATOM 49 O GLN A 4 -3.606 -10.605 9.588 1.00 0.00 O ATOM 50 CB GLN A 4 -3.363 -13.382 11.382 1.00 0.00 C ATOM 51 CG GLN A 4 -1.945 -13.975 11.540 1.00 0.00 C ATOM 52 CD GLN A 4 -1.879 -14.827 12.813 1.00 0.00 C ATOM 53 OE1 GLN A 4 -1.237 -14.453 13.772 1.00 0.00 O ATOM 54 NE2 GLN A 4 -2.520 -15.964 12.867 1.00 0.00 N ATOM 0 H GLN A 4 -2.826 -14.864 9.350 1.00 0.00 H new ATOM 0 HA GLN A 4 -4.764 -12.878 9.812 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -3.460 -12.508 12.026 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -4.097 -14.112 11.722 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -1.696 -14.583 10.671 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -1.209 -13.173 11.589 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -3.061 -16.283 12.063 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -2.479 -16.533 13.713 1.00 0.00 H new ATOM 63 N LEU A 5 -1.669 -11.690 9.420 1.00 0.00 N ATOM 64 CA LEU A 5 -0.879 -10.454 9.111 1.00 0.00 C ATOM 65 C LEU A 5 -1.420 -9.809 7.817 1.00 0.00 C ATOM 66 O LEU A 5 -1.604 -8.607 7.762 1.00 0.00 O ATOM 67 CB LEU A 5 0.592 -10.843 8.928 1.00 0.00 C ATOM 68 CG LEU A 5 1.337 -10.766 10.270 1.00 0.00 C ATOM 69 CD1 LEU A 5 1.486 -12.173 10.858 1.00 0.00 C ATOM 70 CD2 LEU A 5 2.728 -10.160 10.048 1.00 0.00 C ATOM 0 H LEU A 5 -1.116 -12.547 9.450 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.968 -9.737 9.927 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.660 -11.853 8.524 1.00 0.00 H new ATOM 0 HB3 LEU A 5 1.063 -10.178 8.204 1.00 0.00 H new ATOM 0 HG LEU A 5 0.771 -10.141 10.961 1.00 0.00 H new ATOM 0 HD11 LEU A 5 2.015 -12.116 11.810 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.499 -12.607 11.017 1.00 0.00 H new ATOM 0 HD13 LEU A 5 2.051 -12.798 10.166 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.257 -10.105 10.999 1.00 0.00 H new ATOM 0 HD22 LEU A 5 3.291 -10.786 9.355 1.00 0.00 H new ATOM 0 HD23 LEU A 5 2.626 -9.158 9.631 1.00 0.00 H new ATOM 82 N MET A 6 -1.709 -10.615 6.797 1.00 0.00 N ATOM 83 CA MET A 6 -2.281 -10.076 5.506 1.00 0.00 C ATOM 84 C MET A 6 -3.662 -9.449 5.788 1.00 0.00 C ATOM 85 O MET A 6 -3.992 -8.411 5.239 1.00 0.00 O ATOM 86 CB MET A 6 -2.446 -11.205 4.464 1.00 0.00 C ATOM 87 CG MET A 6 -1.129 -11.974 4.257 1.00 0.00 C ATOM 88 SD MET A 6 0.188 -10.837 3.740 1.00 0.00 S ATOM 89 CE MET A 6 1.151 -10.873 5.274 1.00 0.00 C ATOM 0 H MET A 6 -1.570 -11.625 6.810 1.00 0.00 H new ATOM 0 HA MET A 6 -1.596 -9.328 5.108 1.00 0.00 H new ATOM 0 HB2 MET A 6 -3.224 -11.894 4.792 1.00 0.00 H new ATOM 0 HB3 MET A 6 -2.775 -10.781 3.515 1.00 0.00 H new ATOM 0 HG2 MET A 6 -0.844 -12.476 5.182 1.00 0.00 H new ATOM 0 HG3 MET A 6 -1.267 -12.749 3.503 1.00 0.00 H new ATOM 0 HE1 MET A 6 2.207 -10.730 5.044 1.00 0.00 H new ATOM 0 HE2 MET A 6 0.812 -10.075 5.935 1.00 0.00 H new ATOM 0 HE3 MET A 6 1.014 -11.835 5.767 1.00 0.00 H new ATOM 99 N HIS A 7 -4.451 -10.068 6.665 1.00 0.00 N ATOM 100 CA HIS A 7 -5.803 -9.519 7.038 1.00 0.00 C ATOM 101 C HIS A 7 -5.633 -8.119 7.658 1.00 0.00 C ATOM 102 O HIS A 7 -6.412 -7.228 7.378 1.00 0.00 O ATOM 103 CB HIS A 7 -6.483 -10.455 8.054 1.00 0.00 C ATOM 104 CG HIS A 7 -7.236 -11.546 7.336 1.00 0.00 C ATOM 105 ND1 HIS A 7 -6.642 -12.369 6.390 1.00 0.00 N ATOM 106 CD2 HIS A 7 -8.540 -11.960 7.423 1.00 0.00 C ATOM 107 CE1 HIS A 7 -7.580 -13.226 5.951 1.00 0.00 C ATOM 108 NE2 HIS A 7 -8.756 -13.020 6.549 1.00 0.00 N ATOM 0 H HIS A 7 -4.205 -10.938 7.137 1.00 0.00 H new ATOM 0 HA HIS A 7 -6.424 -9.449 6.145 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -5.734 -10.894 8.713 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -7.167 -9.885 8.683 1.00 0.00 H new ATOM 0 HD1 HIS A 7 -5.670 -12.331 6.083 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -9.287 -11.528 8.072 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -7.404 -13.988 5.206 1.00 0.00 H new ATOM 116 N ASN A 8 -4.597 -7.917 8.473 1.00 0.00 N ATOM 117 CA ASN A 8 -4.337 -6.566 9.089 1.00 0.00 C ATOM 118 C ASN A 8 -4.086 -5.534 7.979 1.00 0.00 C ATOM 119 O ASN A 8 -4.605 -4.436 8.035 1.00 0.00 O ATOM 120 CB ASN A 8 -3.094 -6.623 9.993 1.00 0.00 C ATOM 121 CG ASN A 8 -3.461 -7.238 11.347 1.00 0.00 C ATOM 122 OD1 ASN A 8 -3.939 -6.552 12.227 1.00 0.00 O ATOM 123 ND2 ASN A 8 -3.257 -8.510 11.557 1.00 0.00 N ATOM 0 H ASN A 8 -3.924 -8.638 8.733 1.00 0.00 H new ATOM 0 HA ASN A 8 -5.207 -6.281 9.681 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -2.313 -7.214 9.515 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.692 -5.620 10.136 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -3.499 -8.923 12.457 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -2.856 -9.091 10.821 1.00 0.00 H new ATOM 130 N LEU A 9 -3.298 -5.887 6.969 1.00 0.00 N ATOM 131 CA LEU A 9 -3.005 -4.936 5.842 1.00 0.00 C ATOM 132 C LEU A 9 -4.316 -4.525 5.148 1.00 0.00 C ATOM 133 O LEU A 9 -5.155 -5.359 4.831 1.00 0.00 O ATOM 134 CB LEU A 9 -2.058 -5.595 4.814 1.00 0.00 C ATOM 135 CG LEU A 9 -0.569 -5.395 5.193 1.00 0.00 C ATOM 136 CD1 LEU A 9 -0.271 -3.923 5.525 1.00 0.00 C ATOM 137 CD2 LEU A 9 -0.208 -6.265 6.402 1.00 0.00 C ATOM 0 H LEU A 9 -2.848 -6.798 6.885 1.00 0.00 H new ATOM 0 HA LEU A 9 -2.520 -4.050 6.252 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.277 -6.661 4.749 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -2.242 -5.171 3.827 1.00 0.00 H new ATOM 0 HG LEU A 9 0.033 -5.689 4.333 1.00 0.00 H new ATOM 0 HD11 LEU A 9 0.782 -3.815 5.787 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -0.495 -3.302 4.658 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -0.888 -3.608 6.366 1.00 0.00 H new ATOM 0 HD21 LEU A 9 0.841 -6.115 6.658 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.832 -5.985 7.251 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -0.376 -7.314 6.158 1.00 0.00 H new ATOM 149 N GLY A 10 -4.496 -3.236 4.940 1.00 0.00 N ATOM 150 CA GLY A 10 -5.746 -2.716 4.292 1.00 0.00 C ATOM 151 C GLY A 10 -6.694 -2.145 5.363 1.00 0.00 C ATOM 152 O GLY A 10 -7.211 -1.053 5.207 1.00 0.00 O ATOM 0 H GLY A 10 -3.820 -2.516 5.196 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -5.495 -1.942 3.567 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -6.242 -3.517 3.745 1.00 0.00 H new ATOM 156 N LYS A 11 -6.914 -2.871 6.447 1.00 0.00 N ATOM 157 CA LYS A 11 -7.815 -2.376 7.551 1.00 0.00 C ATOM 158 C LYS A 11 -6.975 -1.589 8.580 1.00 0.00 C ATOM 159 O LYS A 11 -7.373 -0.529 9.028 1.00 0.00 O ATOM 160 CB LYS A 11 -8.498 -3.567 8.247 1.00 0.00 C ATOM 161 CG LYS A 11 -9.451 -4.283 7.275 1.00 0.00 C ATOM 162 CD LYS A 11 -8.783 -5.560 6.740 1.00 0.00 C ATOM 163 CE LYS A 11 -9.271 -5.861 5.314 1.00 0.00 C ATOM 164 NZ LYS A 11 -8.465 -5.084 4.322 1.00 0.00 N ATOM 0 H LYS A 11 -6.505 -3.790 6.613 1.00 0.00 H new ATOM 0 HA LYS A 11 -8.580 -1.726 7.127 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.744 -4.266 8.608 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -9.052 -3.218 9.118 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -10.383 -4.534 7.782 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -9.707 -3.621 6.448 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.700 -5.440 6.743 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.013 -6.400 7.395 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -9.185 -6.928 5.109 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -10.326 -5.603 5.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.645 -5.450 3.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.735 -4.081 4.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.454 -5.180 4.545 1.00 0.00 H new ATOM 178 N HIS A 12 -5.810 -2.113 8.939 1.00 0.00 N ATOM 179 CA HIS A 12 -4.890 -1.440 9.924 1.00 0.00 C ATOM 180 C HIS A 12 -4.399 -0.097 9.351 1.00 0.00 C ATOM 181 O HIS A 12 -4.558 0.946 9.964 1.00 0.00 O ATOM 182 CB HIS A 12 -3.670 -2.368 10.155 1.00 0.00 C ATOM 183 CG HIS A 12 -2.547 -1.635 10.860 1.00 0.00 C ATOM 184 ND1 HIS A 12 -2.468 -1.533 12.238 1.00 0.00 N ATOM 185 CD2 HIS A 12 -1.462 -0.950 10.368 1.00 0.00 C ATOM 186 CE1 HIS A 12 -1.368 -0.809 12.526 1.00 0.00 C ATOM 187 NE2 HIS A 12 -0.720 -0.430 11.422 1.00 0.00 N ATOM 0 H HIS A 12 -5.456 -2.999 8.579 1.00 0.00 H new ATOM 0 HA HIS A 12 -5.418 -1.255 10.859 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -3.973 -3.230 10.749 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -3.314 -2.749 9.198 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -1.222 -0.833 9.321 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -1.049 -0.565 13.529 1.00 0.00 H new ATOM 0 HE2 HIS A 12 0.136 0.122 11.364 1.00 0.00 H new ATOM 195 N LEU A 13 -3.765 -0.150 8.195 1.00 0.00 N ATOM 196 CA LEU A 13 -3.194 1.072 7.551 1.00 0.00 C ATOM 197 C LEU A 13 -4.303 2.096 7.221 1.00 0.00 C ATOM 198 O LEU A 13 -5.455 1.728 7.036 1.00 0.00 O ATOM 199 CB LEU A 13 -2.385 0.626 6.307 1.00 0.00 C ATOM 200 CG LEU A 13 -3.119 0.907 5.001 1.00 0.00 C ATOM 201 CD1 LEU A 13 -2.191 0.583 3.850 1.00 0.00 C ATOM 202 CD2 LEU A 13 -4.382 0.052 4.917 1.00 0.00 C ATOM 0 H LEU A 13 -3.620 -1.010 7.666 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.520 1.589 8.234 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.425 1.142 6.298 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.173 -0.441 6.379 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.412 1.956 4.956 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.700 0.778 2.906 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -1.298 1.205 3.916 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.905 -0.468 3.898 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -4.900 0.259 3.981 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.110 -1.003 4.956 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -5.038 0.289 5.755 1.00 0.00 H new ATOM 214 N ASN A 14 -3.961 3.381 7.165 1.00 0.00 N ATOM 215 CA ASN A 14 -5.006 4.424 6.871 1.00 0.00 C ATOM 216 C ASN A 14 -4.411 5.842 6.655 1.00 0.00 C ATOM 217 O ASN A 14 -4.865 6.556 5.776 1.00 0.00 O ATOM 218 CB ASN A 14 -6.020 4.426 8.031 1.00 0.00 C ATOM 219 CG ASN A 14 -5.396 5.001 9.320 1.00 0.00 C ATOM 220 OD1 ASN A 14 -5.671 6.125 9.683 1.00 0.00 O ATOM 221 ND2 ASN A 14 -4.559 4.282 10.026 1.00 0.00 N ATOM 0 H ASN A 14 -3.017 3.740 7.309 1.00 0.00 H new ATOM 0 HA ASN A 14 -5.493 4.166 5.931 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -6.893 5.016 7.753 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -6.368 3.409 8.215 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -4.144 4.668 10.874 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -4.322 3.336 9.728 1.00 0.00 H new ATOM 228 N SER A 15 -3.427 6.262 7.443 1.00 0.00 N ATOM 229 CA SER A 15 -2.835 7.641 7.274 1.00 0.00 C ATOM 230 C SER A 15 -1.304 7.574 7.439 1.00 0.00 C ATOM 231 O SER A 15 -0.585 7.657 6.461 1.00 0.00 O ATOM 232 CB SER A 15 -3.456 8.609 8.304 1.00 0.00 C ATOM 233 OG SER A 15 -3.419 8.029 9.608 1.00 0.00 O ATOM 0 H SER A 15 -3.013 5.708 8.192 1.00 0.00 H new ATOM 0 HA SER A 15 -3.060 8.013 6.274 1.00 0.00 H new ATOM 0 HB2 SER A 15 -2.911 9.553 8.302 1.00 0.00 H new ATOM 0 HB3 SER A 15 -4.486 8.835 8.027 1.00 0.00 H new ATOM 0 HG SER A 15 -4.159 7.394 9.705 1.00 0.00 H new ATOM 239 N MET A 16 -0.810 7.378 8.656 1.00 0.00 N ATOM 240 CA MET A 16 0.680 7.249 8.891 1.00 0.00 C ATOM 241 C MET A 16 1.130 5.818 8.516 1.00 0.00 C ATOM 242 O MET A 16 2.287 5.590 8.214 1.00 0.00 O ATOM 243 CB MET A 16 0.987 7.512 10.374 1.00 0.00 C ATOM 244 CG MET A 16 1.621 8.899 10.544 1.00 0.00 C ATOM 245 SD MET A 16 3.415 8.730 10.744 1.00 0.00 S ATOM 246 CE MET A 16 3.413 8.190 12.473 1.00 0.00 C ATOM 0 H MET A 16 -1.380 7.302 9.499 1.00 0.00 H new ATOM 0 HA MET A 16 1.214 7.974 8.277 1.00 0.00 H new ATOM 0 HB2 MET A 16 0.070 7.449 10.960 1.00 0.00 H new ATOM 0 HB3 MET A 16 1.662 6.746 10.755 1.00 0.00 H new ATOM 0 HG2 MET A 16 1.399 9.520 9.676 1.00 0.00 H new ATOM 0 HG3 MET A 16 1.194 9.401 11.412 1.00 0.00 H new ATOM 0 HE1 MET A 16 3.945 8.920 13.083 1.00 0.00 H new ATOM 0 HE2 MET A 16 2.385 8.103 12.826 1.00 0.00 H new ATOM 0 HE3 MET A 16 3.907 7.222 12.552 1.00 0.00 H new ATOM 256 N GLU A 17 0.207 4.875 8.485 1.00 0.00 N ATOM 257 CA GLU A 17 0.532 3.475 8.067 1.00 0.00 C ATOM 258 C GLU A 17 0.333 3.412 6.537 1.00 0.00 C ATOM 259 O GLU A 17 1.093 2.763 5.846 1.00 0.00 O ATOM 260 CB GLU A 17 -0.351 2.401 8.771 1.00 0.00 C ATOM 261 CG GLU A 17 -1.461 3.005 9.678 1.00 0.00 C ATOM 262 CD GLU A 17 -0.869 3.575 10.977 1.00 0.00 C ATOM 263 OE1 GLU A 17 -0.348 2.800 11.764 1.00 0.00 O ATOM 264 OE2 GLU A 17 -0.966 4.778 11.169 1.00 0.00 O ATOM 0 H GLU A 17 -0.770 5.025 8.736 1.00 0.00 H new ATOM 0 HA GLU A 17 1.557 3.244 8.359 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.816 1.771 8.013 1.00 0.00 H new ATOM 0 HB3 GLU A 17 0.288 1.756 9.374 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.986 3.793 9.138 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.197 2.237 9.917 1.00 0.00 H new ATOM 271 N ARG A 18 -0.660 4.142 6.006 1.00 0.00 N ATOM 272 CA ARG A 18 -0.895 4.199 4.521 1.00 0.00 C ATOM 273 C ARG A 18 0.285 4.924 3.854 1.00 0.00 C ATOM 274 O ARG A 18 0.738 4.525 2.827 1.00 0.00 O ATOM 275 CB ARG A 18 -2.178 4.993 4.213 1.00 0.00 C ATOM 276 CG ARG A 18 -3.311 4.033 3.856 1.00 0.00 C ATOM 277 CD ARG A 18 -4.456 4.786 3.170 1.00 0.00 C ATOM 278 NE ARG A 18 -5.753 4.102 3.475 1.00 0.00 N ATOM 279 CZ ARG A 18 -6.887 4.730 3.297 1.00 0.00 C ATOM 280 NH1 ARG A 18 -7.468 4.704 2.124 1.00 0.00 N ATOM 281 NH2 ARG A 18 -7.442 5.377 4.295 1.00 0.00 N ATOM 0 H ARG A 18 -1.313 4.699 6.557 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.992 3.181 4.143 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -2.459 5.596 5.077 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -2.000 5.682 3.388 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.937 3.249 3.197 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -3.679 3.543 4.758 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -4.486 5.819 3.517 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -4.292 4.816 2.093 1.00 0.00 H new ATOM 0 HE ARG A 18 -5.752 3.143 3.823 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -7.037 4.195 1.352 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -8.352 5.192 1.982 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -6.989 5.390 5.209 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -8.326 5.867 4.157 1.00 0.00 H new ATOM 295 N VAL A 19 0.769 5.993 4.444 1.00 0.00 N ATOM 296 CA VAL A 19 1.925 6.771 3.854 1.00 0.00 C ATOM 297 C VAL A 19 3.183 5.917 3.751 1.00 0.00 C ATOM 298 O VAL A 19 3.801 5.851 2.701 1.00 0.00 O ATOM 299 CB VAL A 19 2.153 8.019 4.700 1.00 0.00 C ATOM 300 CG1 VAL A 19 2.450 7.668 6.152 1.00 0.00 C ATOM 301 CG2 VAL A 19 3.309 8.833 4.170 1.00 0.00 C ATOM 0 H VAL A 19 0.412 6.370 5.322 1.00 0.00 H new ATOM 0 HA VAL A 19 1.680 7.069 2.835 1.00 0.00 H new ATOM 0 HB VAL A 19 1.231 8.598 4.646 1.00 0.00 H new ATOM 0 HG11 VAL A 19 2.607 8.583 6.723 1.00 0.00 H new ATOM 0 HG12 VAL A 19 1.609 7.117 6.573 1.00 0.00 H new ATOM 0 HG13 VAL A 19 3.348 7.052 6.201 1.00 0.00 H new ATOM 0 HG21 VAL A 19 3.448 9.716 4.793 1.00 0.00 H new ATOM 0 HG22 VAL A 19 4.217 8.230 4.188 1.00 0.00 H new ATOM 0 HG23 VAL A 19 3.098 9.141 3.146 1.00 0.00 H new ATOM 311 N GLU A 20 3.514 5.227 4.798 1.00 0.00 N ATOM 312 CA GLU A 20 4.677 4.298 4.776 1.00 0.00 C ATOM 313 C GLU A 20 4.351 3.144 3.832 1.00 0.00 C ATOM 314 O GLU A 20 5.223 2.595 3.187 1.00 0.00 O ATOM 315 CB GLU A 20 4.841 3.771 6.168 1.00 0.00 C ATOM 316 CG GLU A 20 5.304 4.922 7.052 1.00 0.00 C ATOM 317 CD GLU A 20 6.391 4.451 8.024 1.00 0.00 C ATOM 318 OE1 GLU A 20 7.555 4.525 7.661 1.00 0.00 O ATOM 319 OE2 GLU A 20 6.043 4.028 9.114 1.00 0.00 O ATOM 0 H GLU A 20 3.019 5.266 5.689 1.00 0.00 H new ATOM 0 HA GLU A 20 5.587 4.796 4.441 1.00 0.00 H new ATOM 0 HB2 GLU A 20 3.899 3.363 6.535 1.00 0.00 H new ATOM 0 HB3 GLU A 20 5.569 2.960 6.186 1.00 0.00 H new ATOM 0 HG2 GLU A 20 5.689 5.732 6.432 1.00 0.00 H new ATOM 0 HG3 GLU A 20 4.458 5.322 7.610 1.00 0.00 H new ATOM 326 N TRP A 21 3.070 2.843 3.706 1.00 0.00 N ATOM 327 CA TRP A 21 2.604 1.793 2.757 1.00 0.00 C ATOM 328 C TRP A 21 2.792 2.307 1.350 1.00 0.00 C ATOM 329 O TRP A 21 3.108 1.559 0.454 1.00 0.00 O ATOM 330 CB TRP A 21 1.105 1.589 2.920 1.00 0.00 C ATOM 331 CG TRP A 21 0.665 0.361 2.212 1.00 0.00 C ATOM 332 CD1 TRP A 21 1.123 -0.866 2.469 1.00 0.00 C ATOM 333 CD2 TRP A 21 -0.294 0.234 1.134 1.00 0.00 C ATOM 334 NE1 TRP A 21 0.486 -1.767 1.633 1.00 0.00 N ATOM 335 CE2 TRP A 21 -0.399 -1.129 0.785 1.00 0.00 C ATOM 336 CE3 TRP A 21 -1.081 1.164 0.439 1.00 0.00 C ATOM 337 CZ2 TRP A 21 -1.261 -1.558 -0.224 1.00 0.00 C ATOM 338 CZ3 TRP A 21 -1.945 0.742 -0.576 1.00 0.00 C ATOM 339 CH2 TRP A 21 -2.036 -0.618 -0.909 1.00 0.00 C ATOM 0 H TRP A 21 2.324 3.295 4.235 1.00 0.00 H new ATOM 0 HA TRP A 21 3.157 0.873 2.947 1.00 0.00 H new ATOM 0 HB2 TRP A 21 0.856 1.514 3.978 1.00 0.00 H new ATOM 0 HB3 TRP A 21 0.570 2.453 2.527 1.00 0.00 H new ATOM 0 HD1 TRP A 21 1.869 -1.115 3.209 1.00 0.00 H new ATOM 0 HE1 TRP A 21 0.649 -2.774 1.642 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -1.019 2.213 0.689 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -1.329 -2.607 -0.474 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -2.545 1.466 -1.106 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -2.705 -0.938 -1.694 1.00 0.00 H new ATOM 350 N LEU A 22 2.551 3.588 1.166 1.00 0.00 N ATOM 351 CA LEU A 22 2.659 4.179 -0.192 1.00 0.00 C ATOM 352 C LEU A 22 4.142 4.246 -0.594 1.00 0.00 C ATOM 353 O LEU A 22 4.503 3.888 -1.702 1.00 0.00 O ATOM 354 CB LEU A 22 2.002 5.574 -0.226 1.00 0.00 C ATOM 355 CG LEU A 22 0.542 5.489 -0.736 1.00 0.00 C ATOM 356 CD1 LEU A 22 0.476 4.722 -2.064 1.00 0.00 C ATOM 357 CD2 LEU A 22 -0.352 4.777 0.290 1.00 0.00 C ATOM 0 H LEU A 22 2.285 4.241 1.903 1.00 0.00 H new ATOM 0 HA LEU A 22 2.129 3.553 -0.910 1.00 0.00 H new ATOM 0 HB2 LEU A 22 2.017 6.011 0.772 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.579 6.236 -0.872 1.00 0.00 H new ATOM 0 HG LEU A 22 0.186 6.508 -0.884 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.558 4.674 -2.405 1.00 0.00 H new ATOM 0 HD12 LEU A 22 1.081 5.236 -2.811 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.858 3.711 -1.920 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.373 4.728 -0.089 1.00 0.00 H new ATOM 0 HD22 LEU A 22 0.021 3.767 0.459 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -0.339 5.330 1.229 1.00 0.00 H new ATOM 369 N ARG A 23 5.002 4.646 0.332 1.00 0.00 N ATOM 370 CA ARG A 23 6.480 4.685 0.071 1.00 0.00 C ATOM 371 C ARG A 23 7.008 3.229 -0.083 1.00 0.00 C ATOM 372 O ARG A 23 7.956 2.988 -0.811 1.00 0.00 O ATOM 373 CB ARG A 23 7.166 5.388 1.265 1.00 0.00 C ATOM 374 CG ARG A 23 8.699 5.324 1.149 1.00 0.00 C ATOM 375 CD ARG A 23 9.246 4.281 2.136 1.00 0.00 C ATOM 376 NE ARG A 23 9.745 4.973 3.365 1.00 0.00 N ATOM 377 CZ ARG A 23 9.114 4.832 4.504 1.00 0.00 C ATOM 378 NH1 ARG A 23 8.086 5.595 4.781 1.00 0.00 N ATOM 379 NH2 ARG A 23 9.514 3.927 5.365 1.00 0.00 N ATOM 0 H ARG A 23 4.731 4.950 1.267 1.00 0.00 H new ATOM 0 HA ARG A 23 6.698 5.233 -0.846 1.00 0.00 H new ATOM 0 HB2 ARG A 23 6.846 6.429 1.309 1.00 0.00 H new ATOM 0 HB3 ARG A 23 6.850 4.918 2.196 1.00 0.00 H new ATOM 0 HG2 ARG A 23 8.986 5.062 0.131 1.00 0.00 H new ATOM 0 HG3 ARG A 23 9.131 6.302 1.361 1.00 0.00 H new ATOM 0 HD2 ARG A 23 8.465 3.568 2.399 1.00 0.00 H new ATOM 0 HD3 ARG A 23 10.053 3.713 1.672 1.00 0.00 H new ATOM 0 HE ARG A 23 10.580 5.557 3.316 1.00 0.00 H new ATOM 0 HH11 ARG A 23 7.777 6.298 4.110 1.00 0.00 H new ATOM 0 HH12 ARG A 23 7.594 5.486 5.668 1.00 0.00 H new ATOM 0 HH21 ARG A 23 10.315 3.335 5.147 1.00 0.00 H new ATOM 0 HH22 ARG A 23 9.024 3.816 6.253 1.00 0.00 H new ATOM 393 N LYS A 24 6.374 2.262 0.578 1.00 0.00 N ATOM 394 CA LYS A 24 6.801 0.824 0.466 1.00 0.00 C ATOM 395 C LYS A 24 6.041 0.114 -0.677 1.00 0.00 C ATOM 396 O LYS A 24 6.379 -0.997 -1.025 1.00 0.00 O ATOM 397 CB LYS A 24 6.500 0.107 1.788 1.00 0.00 C ATOM 398 CG LYS A 24 7.478 -1.062 1.984 1.00 0.00 C ATOM 399 CD LYS A 24 6.739 -2.266 2.588 1.00 0.00 C ATOM 400 CE LYS A 24 6.322 -3.243 1.477 1.00 0.00 C ATOM 401 NZ LYS A 24 7.457 -4.160 1.142 1.00 0.00 N ATOM 0 H LYS A 24 5.575 2.419 1.192 1.00 0.00 H new ATOM 0 HA LYS A 24 7.869 0.792 0.250 1.00 0.00 H new ATOM 0 HB2 LYS A 24 6.585 0.807 2.619 1.00 0.00 H new ATOM 0 HB3 LYS A 24 5.474 -0.262 1.786 1.00 0.00 H new ATOM 0 HG2 LYS A 24 7.923 -1.339 1.028 1.00 0.00 H new ATOM 0 HG3 LYS A 24 8.294 -0.759 2.640 1.00 0.00 H new ATOM 0 HD2 LYS A 24 7.382 -2.774 3.307 1.00 0.00 H new ATOM 0 HD3 LYS A 24 5.858 -1.926 3.133 1.00 0.00 H new ATOM 0 HE2 LYS A 24 5.458 -3.824 1.799 1.00 0.00 H new ATOM 0 HE3 LYS A 24 6.019 -2.688 0.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 7.081 -5.062 0.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 8.053 -3.722 0.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 8.026 -4.334 1.995 1.00 0.00 H new ATOM 415 N LYS A 25 5.034 0.743 -1.267 1.00 0.00 N ATOM 416 CA LYS A 25 4.273 0.115 -2.398 1.00 0.00 C ATOM 417 C LYS A 25 5.188 0.003 -3.616 1.00 0.00 C ATOM 418 O LYS A 25 5.202 -1.012 -4.294 1.00 0.00 O ATOM 419 CB LYS A 25 3.063 0.979 -2.732 1.00 0.00 C ATOM 420 CG LYS A 25 1.870 0.464 -1.937 1.00 0.00 C ATOM 421 CD LYS A 25 1.041 -0.462 -2.829 1.00 0.00 C ATOM 422 CE LYS A 25 1.201 -1.922 -2.372 1.00 0.00 C ATOM 423 NZ LYS A 25 2.028 -2.675 -3.363 1.00 0.00 N ATOM 0 H LYS A 25 4.710 1.674 -1.005 1.00 0.00 H new ATOM 0 HA LYS A 25 3.933 -0.880 -2.111 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.262 2.022 -2.485 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.852 0.939 -3.801 1.00 0.00 H new ATOM 0 HG2 LYS A 25 2.211 -0.072 -1.051 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.260 1.298 -1.590 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.009 -0.174 -2.789 1.00 0.00 H new ATOM 0 HD3 LYS A 25 1.360 -0.361 -3.866 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.673 -1.956 -1.390 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.222 -2.390 -2.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 2.147 -3.657 -3.041 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.552 -2.669 -4.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 2.961 -2.224 -3.451 1.00 0.00 H new ATOM 437 N LEU A 26 6.006 1.016 -3.839 1.00 0.00 N ATOM 438 CA LEU A 26 7.013 0.977 -4.952 1.00 0.00 C ATOM 439 C LEU A 26 8.104 -0.029 -4.522 1.00 0.00 C ATOM 440 O LEU A 26 8.663 -0.739 -5.338 1.00 0.00 O ATOM 441 CB LEU A 26 7.651 2.368 -5.161 1.00 0.00 C ATOM 442 CG LEU A 26 6.567 3.454 -5.303 1.00 0.00 C ATOM 443 CD1 LEU A 26 6.583 4.366 -4.069 1.00 0.00 C ATOM 444 CD2 LEU A 26 6.841 4.294 -6.554 1.00 0.00 C ATOM 0 H LEU A 26 6.015 1.875 -3.289 1.00 0.00 H new ATOM 0 HA LEU A 26 6.538 0.685 -5.889 1.00 0.00 H new ATOM 0 HB2 LEU A 26 8.301 2.605 -4.318 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.278 2.355 -6.053 1.00 0.00 H new ATOM 0 HG LEU A 26 5.592 2.975 -5.390 1.00 0.00 H new ATOM 0 HD11 LEU A 26 5.815 5.133 -4.173 1.00 0.00 H new ATOM 0 HD12 LEU A 26 6.385 3.773 -3.176 1.00 0.00 H new ATOM 0 HD13 LEU A 26 7.560 4.841 -3.980 1.00 0.00 H new ATOM 0 HD21 LEU A 26 6.073 5.061 -6.652 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.819 4.768 -6.467 1.00 0.00 H new ATOM 0 HD23 LEU A 26 6.826 3.651 -7.434 1.00 0.00 H new ATOM 456 N GLN A 27 8.369 -0.097 -3.218 1.00 0.00 N ATOM 457 CA GLN A 27 9.370 -1.042 -2.656 1.00 0.00 C ATOM 458 C GLN A 27 8.672 -2.337 -2.154 1.00 0.00 C ATOM 459 O GLN A 27 9.117 -2.944 -1.197 1.00 0.00 O ATOM 460 CB GLN A 27 10.079 -0.335 -1.487 1.00 0.00 C ATOM 461 CG GLN A 27 11.239 0.505 -2.021 1.00 0.00 C ATOM 462 CD GLN A 27 11.536 1.652 -1.048 1.00 0.00 C ATOM 463 OE1 GLN A 27 10.936 2.704 -1.132 1.00 0.00 O ATOM 464 NE2 GLN A 27 12.440 1.493 -0.118 1.00 0.00 N ATOM 0 H GLN A 27 7.910 0.487 -2.519 1.00 0.00 H new ATOM 0 HA GLN A 27 10.090 -1.327 -3.423 1.00 0.00 H new ATOM 0 HB2 GLN A 27 9.373 0.300 -0.952 1.00 0.00 H new ATOM 0 HB3 GLN A 27 10.449 -1.072 -0.774 1.00 0.00 H new ATOM 0 HG2 GLN A 27 12.125 -0.118 -2.146 1.00 0.00 H new ATOM 0 HG3 GLN A 27 10.989 0.904 -3.004 1.00 0.00 H new ATOM 0 HE21 GLN A 27 12.946 0.611 -0.044 1.00 0.00 H new ATOM 0 HE22 GLN A 27 12.639 2.251 0.534 1.00 0.00 H new ATOM 473 N ASP A 28 7.593 -2.792 -2.794 1.00 0.00 N ATOM 474 CA ASP A 28 6.934 -4.063 -2.337 1.00 0.00 C ATOM 475 C ASP A 28 7.868 -5.199 -2.776 1.00 0.00 C ATOM 476 O ASP A 28 8.085 -5.399 -3.962 1.00 0.00 O ATOM 477 CB ASP A 28 5.525 -4.198 -2.948 1.00 0.00 C ATOM 478 CG ASP A 28 4.485 -4.177 -1.821 1.00 0.00 C ATOM 479 OD1 ASP A 28 4.235 -3.109 -1.283 1.00 0.00 O ATOM 480 OD2 ASP A 28 3.954 -5.229 -1.514 1.00 0.00 O ATOM 0 H ASP A 28 7.156 -2.339 -3.597 1.00 0.00 H new ATOM 0 HA ASP A 28 6.788 -4.083 -1.257 1.00 0.00 H new ATOM 0 HB2 ASP A 28 5.339 -3.383 -3.647 1.00 0.00 H new ATOM 0 HB3 ASP A 28 5.448 -5.127 -3.514 1.00 0.00 H new ATOM 485 N VAL A 29 8.522 -5.853 -1.814 1.00 0.00 N ATOM 486 CA VAL A 29 9.572 -6.893 -2.141 1.00 0.00 C ATOM 487 C VAL A 29 10.784 -6.139 -2.755 1.00 0.00 C ATOM 488 O VAL A 29 11.490 -6.661 -3.588 1.00 0.00 O ATOM 489 CB VAL A 29 9.005 -7.998 -3.057 1.00 0.00 C ATOM 490 CG1 VAL A 29 9.977 -9.175 -3.074 1.00 0.00 C ATOM 491 CG2 VAL A 29 7.664 -8.479 -2.483 1.00 0.00 C ATOM 0 H VAL A 29 8.368 -5.706 -0.816 1.00 0.00 H new ATOM 0 HA VAL A 29 9.898 -7.422 -1.245 1.00 0.00 H new ATOM 0 HB VAL A 29 8.867 -7.610 -4.066 1.00 0.00 H new ATOM 0 HG11 VAL A 29 9.585 -9.961 -3.719 1.00 0.00 H new ATOM 0 HG12 VAL A 29 10.944 -8.843 -3.453 1.00 0.00 H new ATOM 0 HG13 VAL A 29 10.097 -9.562 -2.062 1.00 0.00 H new ATOM 0 HG21 VAL A 29 7.254 -9.260 -3.123 1.00 0.00 H new ATOM 0 HG22 VAL A 29 7.819 -8.876 -1.480 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.966 -7.643 -2.439 1.00 0.00 H new ATOM 501 N HIS A 30 11.018 -4.910 -2.239 1.00 0.00 N ATOM 502 CA HIS A 30 12.204 -4.005 -2.593 1.00 0.00 C ATOM 503 C HIS A 30 13.439 -4.903 -2.606 1.00 0.00 C ATOM 504 O HIS A 30 13.967 -5.198 -1.544 1.00 0.00 O ATOM 505 CB HIS A 30 12.390 -2.916 -1.457 1.00 0.00 C ATOM 506 CG HIS A 30 11.873 -3.429 -0.093 1.00 0.00 C ATOM 507 ND1 HIS A 30 12.011 -4.759 0.281 1.00 0.00 N ATOM 508 CD2 HIS A 30 11.056 -2.879 0.867 1.00 0.00 C ATOM 509 CE1 HIS A 30 11.278 -4.962 1.374 1.00 0.00 C ATOM 510 NE2 HIS A 30 10.683 -3.850 1.787 1.00 0.00 N ATOM 0 H HIS A 30 10.395 -4.486 -1.552 1.00 0.00 H new ATOM 0 HA HIS A 30 12.049 -3.505 -3.549 1.00 0.00 H new ATOM 0 HB2 HIS A 30 13.444 -2.653 -1.372 1.00 0.00 H new ATOM 0 HB3 HIS A 30 11.855 -2.007 -1.732 1.00 0.00 H new ATOM 0 HD1 HIS A 30 12.576 -5.460 -0.199 1.00 0.00 H new ATOM 0 HD2 HIS A 30 10.750 -1.844 0.900 1.00 0.00 H new ATOM 0 HE1 HIS A 30 11.179 -5.918 1.866 1.00 0.00 H new ATOM 518 N ASN A 31 13.814 -5.458 -3.762 1.00 0.00 N ATOM 519 CA ASN A 31 14.916 -6.505 -3.825 1.00 0.00 C ATOM 520 C ASN A 31 14.216 -7.779 -3.311 1.00 0.00 C ATOM 521 O ASN A 31 13.934 -8.699 -4.060 1.00 0.00 O ATOM 522 CB ASN A 31 16.134 -6.178 -2.929 1.00 0.00 C ATOM 523 CG ASN A 31 16.598 -4.724 -3.192 1.00 0.00 C ATOM 524 OD1 ASN A 31 17.336 -4.472 -4.122 1.00 0.00 O ATOM 525 ND2 ASN A 31 16.189 -3.749 -2.404 1.00 0.00 N ATOM 0 H ASN A 31 13.400 -5.227 -4.665 1.00 0.00 H new ATOM 0 HA ASN A 31 15.328 -6.582 -4.831 1.00 0.00 H new ATOM 0 HB2 ASN A 31 15.869 -6.301 -1.879 1.00 0.00 H new ATOM 0 HB3 ASN A 31 16.948 -6.873 -3.136 1.00 0.00 H new ATOM 0 HD21 ASN A 31 16.493 -2.791 -2.578 1.00 0.00 H new ATOM 0 HD22 ASN A 31 15.569 -3.953 -1.620 1.00 0.00 H new ATOM 532 N PHE A 32 13.835 -7.739 -2.039 1.00 0.00 N ATOM 533 CA PHE A 32 13.044 -8.782 -1.376 1.00 0.00 C ATOM 534 C PHE A 32 12.822 -8.342 0.097 1.00 0.00 C ATOM 535 O PHE A 32 11.904 -7.599 0.330 1.00 0.00 O ATOM 536 CB PHE A 32 13.690 -10.156 -1.477 1.00 0.00 C ATOM 537 CG PHE A 32 12.743 -11.124 -0.843 1.00 0.00 C ATOM 538 CD1 PHE A 32 11.585 -11.469 -1.521 1.00 0.00 C ATOM 539 CD2 PHE A 32 12.990 -11.600 0.439 1.00 0.00 C ATOM 540 CE1 PHE A 32 10.654 -12.317 -0.921 1.00 0.00 C ATOM 541 CE2 PHE A 32 12.064 -12.442 1.054 1.00 0.00 C ATOM 542 CZ PHE A 32 10.892 -12.805 0.373 1.00 0.00 C ATOM 0 H PHE A 32 14.071 -6.963 -1.421 1.00 0.00 H new ATOM 0 HA PHE A 32 12.083 -8.889 -1.880 1.00 0.00 H new ATOM 0 HB2 PHE A 32 13.875 -10.421 -2.518 1.00 0.00 H new ATOM 0 HB3 PHE A 32 14.654 -10.169 -0.969 1.00 0.00 H new ATOM 0 HD1 PHE A 32 11.403 -11.082 -2.513 1.00 0.00 H new ATOM 0 HD2 PHE A 32 13.895 -11.319 0.957 1.00 0.00 H new ATOM 0 HE1 PHE A 32 9.755 -12.597 -1.450 1.00 0.00 H new ATOM 0 HE2 PHE A 32 12.248 -12.814 2.051 1.00 0.00 H new ATOM 0 HZ PHE A 32 10.174 -13.459 0.844 1.00 0.00 H new