USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=5 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 30 HIS : no HD1:sc= -8.7! C(o=-10!,f=-13!) USER MOD Set 1.2: A 31 ASN : amide:sc= -1.42 K(o=-10,f=-8.7) USER MOD Set 2.1: A 24 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0138) USER MOD Set 2.2: A 27 GLN : amide:sc= 0 X(o=0,f=0.26) USER MOD Set 3.1: A 14 ASN : amide:sc= -0.382 K(o=-0.38,f=-1.3) USER MOD Set 3.2: A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= 0.13 X(o=0.13,f=0) USER MOD Single : A 6 MET CE :methyl -145:sc= -0.208 (180deg=-1.48) USER MOD Single : A 7 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 8 ASN : amide:sc= 0.427 X(o=0.43,f=0) USER MOD Single : A 11 LYS NZ :NH3+ -129:sc= -0.548 (180deg=-2.52!) USER MOD Single : A 12 HIS : no HD1:sc= -0.662 X(o=-0.66,f=-0.21) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 162:sc= 0.603 (180deg=0.443) USER MOD ----------------------------------------------------------------- ATOM 12 N GLU A 2 -15.170 2.873 -2.880 1.00 0.00 N ATOM 13 CA GLU A 2 -14.920 1.398 -2.844 1.00 0.00 C ATOM 14 C GLU A 2 -14.776 0.955 -1.377 1.00 0.00 C ATOM 15 O GLU A 2 -13.693 0.968 -0.810 1.00 0.00 O ATOM 16 CB GLU A 2 -13.662 1.049 -3.658 1.00 0.00 C ATOM 17 CG GLU A 2 -13.972 -0.117 -4.623 1.00 0.00 C ATOM 18 CD GLU A 2 -14.104 -1.451 -3.857 1.00 0.00 C ATOM 19 OE1 GLU A 2 -15.103 -1.635 -3.177 1.00 0.00 O ATOM 20 OE2 GLU A 2 -13.206 -2.266 -3.967 1.00 0.00 O ATOM 0 HA GLU A 2 -15.759 0.867 -3.295 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -13.328 1.921 -4.221 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -12.849 0.772 -2.987 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -14.896 0.089 -5.163 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -13.180 -0.198 -5.367 1.00 0.00 H new ATOM 27 N ILE A 3 -15.888 0.576 -0.763 1.00 0.00 N ATOM 28 CA ILE A 3 -15.887 0.132 0.680 1.00 0.00 C ATOM 29 C ILE A 3 -14.998 -1.123 0.877 1.00 0.00 C ATOM 30 O ILE A 3 -14.320 -1.238 1.884 1.00 0.00 O ATOM 31 CB ILE A 3 -17.343 -0.135 1.147 1.00 0.00 C ATOM 32 CG1 ILE A 3 -17.366 -0.373 2.667 1.00 0.00 C ATOM 33 CG2 ILE A 3 -17.946 -1.356 0.426 1.00 0.00 C ATOM 34 CD1 ILE A 3 -18.704 0.097 3.246 1.00 0.00 C ATOM 0 H ILE A 3 -16.805 0.556 -1.209 1.00 0.00 H new ATOM 0 HA ILE A 3 -15.464 0.929 1.292 1.00 0.00 H new ATOM 0 HB ILE A 3 -17.944 0.740 0.900 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -17.219 -1.432 2.881 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -16.545 0.165 3.141 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -18.966 -1.517 0.775 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -17.954 -1.176 -0.649 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -17.345 -2.239 0.642 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -18.715 -0.074 4.322 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -18.833 1.161 3.046 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -19.517 -0.461 2.782 1.00 0.00 H new ATOM 46 N GLN A 4 -14.982 -2.043 -0.079 1.00 0.00 N ATOM 47 CA GLN A 4 -14.122 -3.276 0.041 1.00 0.00 C ATOM 48 C GLN A 4 -12.639 -2.884 -0.087 1.00 0.00 C ATOM 49 O GLN A 4 -11.798 -3.402 0.624 1.00 0.00 O ATOM 50 CB GLN A 4 -14.467 -4.279 -1.073 1.00 0.00 C ATOM 51 CG GLN A 4 -15.924 -4.749 -0.934 1.00 0.00 C ATOM 52 CD GLN A 4 -16.488 -5.108 -2.314 1.00 0.00 C ATOM 53 OE1 GLN A 4 -16.658 -6.268 -2.626 1.00 0.00 O ATOM 54 NE2 GLN A 4 -16.788 -4.159 -3.161 1.00 0.00 N ATOM 0 H GLN A 4 -15.531 -1.988 -0.937 1.00 0.00 H new ATOM 0 HA GLN A 4 -14.307 -3.736 1.012 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -14.319 -3.815 -2.048 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -13.795 -5.136 -1.022 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -15.975 -5.615 -0.274 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -16.527 -3.964 -0.478 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -16.647 -3.182 -2.903 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -17.163 -4.395 -4.080 1.00 0.00 H new ATOM 63 N LEU A 5 -12.328 -1.969 -0.992 1.00 0.00 N ATOM 64 CA LEU A 5 -10.914 -1.512 -1.202 1.00 0.00 C ATOM 65 C LEU A 5 -10.402 -0.770 0.046 1.00 0.00 C ATOM 66 O LEU A 5 -9.349 -1.101 0.566 1.00 0.00 O ATOM 67 CB LEU A 5 -10.862 -0.583 -2.428 1.00 0.00 C ATOM 68 CG LEU A 5 -9.774 -1.053 -3.399 1.00 0.00 C ATOM 69 CD1 LEU A 5 -10.046 -0.474 -4.789 1.00 0.00 C ATOM 70 CD2 LEU A 5 -8.399 -0.580 -2.909 1.00 0.00 C ATOM 0 H LEU A 5 -13.010 -1.517 -1.600 1.00 0.00 H new ATOM 0 HA LEU A 5 -10.275 -2.379 -1.373 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -11.830 -0.576 -2.930 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -10.660 0.440 -2.111 1.00 0.00 H new ATOM 0 HG LEU A 5 -9.783 -2.142 -3.448 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -9.272 -0.808 -5.480 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -11.019 -0.816 -5.141 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -10.041 0.615 -4.737 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -7.629 -0.917 -3.603 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -8.387 0.509 -2.855 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -8.203 -0.995 -1.920 1.00 0.00 H new ATOM 82 N MET A 6 -11.145 0.215 0.537 1.00 0.00 N ATOM 83 CA MET A 6 -10.709 0.973 1.768 1.00 0.00 C ATOM 84 C MET A 6 -10.695 0.042 3.005 1.00 0.00 C ATOM 85 O MET A 6 -9.897 0.237 3.903 1.00 0.00 O ATOM 86 CB MET A 6 -11.631 2.189 2.013 1.00 0.00 C ATOM 87 CG MET A 6 -13.062 1.747 2.365 1.00 0.00 C ATOM 88 SD MET A 6 -14.089 3.210 2.662 1.00 0.00 S ATOM 89 CE MET A 6 -14.447 3.605 0.931 1.00 0.00 C ATOM 0 H MET A 6 -12.031 0.523 0.137 1.00 0.00 H new ATOM 0 HA MET A 6 -9.696 1.339 1.604 1.00 0.00 H new ATOM 0 HB2 MET A 6 -11.227 2.797 2.823 1.00 0.00 H new ATOM 0 HB3 MET A 6 -11.651 2.817 1.123 1.00 0.00 H new ATOM 0 HG2 MET A 6 -13.481 1.154 1.552 1.00 0.00 H new ATOM 0 HG3 MET A 6 -13.051 1.111 3.250 1.00 0.00 H new ATOM 0 HE1 MET A 6 -14.498 4.687 0.808 1.00 0.00 H new ATOM 0 HE2 MET A 6 -13.657 3.204 0.296 1.00 0.00 H new ATOM 0 HE3 MET A 6 -15.401 3.162 0.647 1.00 0.00 H new ATOM 99 N HIS A 7 -11.551 -0.974 3.045 1.00 0.00 N ATOM 100 CA HIS A 7 -11.565 -1.928 4.206 1.00 0.00 C ATOM 101 C HIS A 7 -10.340 -2.864 4.110 1.00 0.00 C ATOM 102 O HIS A 7 -9.671 -3.097 5.095 1.00 0.00 O ATOM 103 CB HIS A 7 -12.870 -2.754 4.186 1.00 0.00 C ATOM 104 CG HIS A 7 -12.845 -3.805 5.272 1.00 0.00 C ATOM 105 ND1 HIS A 7 -12.805 -3.479 6.620 1.00 0.00 N ATOM 106 CD2 HIS A 7 -12.827 -5.176 5.218 1.00 0.00 C ATOM 107 CE1 HIS A 7 -12.762 -4.631 7.313 1.00 0.00 C ATOM 108 NE2 HIS A 7 -12.774 -5.696 6.507 1.00 0.00 N ATOM 0 H HIS A 7 -12.238 -1.176 2.318 1.00 0.00 H new ATOM 0 HA HIS A 7 -11.518 -1.370 5.141 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -13.727 -2.095 4.328 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -12.992 -3.230 3.213 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -12.850 -5.763 4.312 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -12.723 -4.688 8.391 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -12.750 -6.679 6.778 1.00 0.00 H new ATOM 116 N ASN A 8 -10.056 -3.397 2.931 1.00 0.00 N ATOM 117 CA ASN A 8 -8.882 -4.326 2.750 1.00 0.00 C ATOM 118 C ASN A 8 -7.553 -3.628 3.102 1.00 0.00 C ATOM 119 O ASN A 8 -6.691 -4.229 3.720 1.00 0.00 O ATOM 120 CB ASN A 8 -8.822 -4.796 1.285 1.00 0.00 C ATOM 121 CG ASN A 8 -9.604 -6.106 1.131 1.00 0.00 C ATOM 122 OD1 ASN A 8 -9.177 -7.140 1.605 1.00 0.00 O ATOM 123 ND2 ASN A 8 -10.740 -6.112 0.486 1.00 0.00 N ATOM 0 H ASN A 8 -10.594 -3.224 2.082 1.00 0.00 H new ATOM 0 HA ASN A 8 -9.018 -5.175 3.420 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -9.241 -4.032 0.630 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -7.785 -4.942 0.982 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -11.263 -6.981 0.383 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -11.104 -5.247 0.086 1.00 0.00 H new ATOM 130 N LEU A 9 -7.381 -2.380 2.699 1.00 0.00 N ATOM 131 CA LEU A 9 -6.099 -1.639 2.983 1.00 0.00 C ATOM 132 C LEU A 9 -6.180 -0.934 4.343 1.00 0.00 C ATOM 133 O LEU A 9 -5.321 -1.138 5.174 1.00 0.00 O ATOM 134 CB LEU A 9 -5.819 -0.602 1.869 1.00 0.00 C ATOM 135 CG LEU A 9 -6.094 -1.203 0.475 1.00 0.00 C ATOM 136 CD1 LEU A 9 -5.908 -0.129 -0.595 1.00 0.00 C ATOM 137 CD2 LEU A 9 -5.139 -2.375 0.202 1.00 0.00 C ATOM 0 H LEU A 9 -8.078 -1.843 2.183 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.282 -2.361 3.007 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -6.445 0.278 2.020 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -4.783 -0.270 1.928 1.00 0.00 H new ATOM 0 HG LEU A 9 -7.120 -1.570 0.447 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -6.103 -0.557 -1.578 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.602 0.691 -0.412 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -4.885 0.247 -0.559 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -5.344 -2.789 -0.785 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -4.109 -2.021 0.240 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.285 -3.147 0.957 1.00 0.00 H new ATOM 149 N GLY A 10 -7.205 -0.119 4.579 1.00 0.00 N ATOM 150 CA GLY A 10 -7.350 0.607 5.900 1.00 0.00 C ATOM 151 C GLY A 10 -7.403 -0.378 7.096 1.00 0.00 C ATOM 152 O GLY A 10 -7.059 -0.011 8.203 1.00 0.00 O ATOM 0 H GLY A 10 -7.948 0.072 3.907 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -6.513 1.293 6.031 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -8.258 1.210 5.885 1.00 0.00 H new ATOM 156 N LYS A 11 -7.772 -1.634 6.881 1.00 0.00 N ATOM 157 CA LYS A 11 -7.753 -2.643 8.004 1.00 0.00 C ATOM 158 C LYS A 11 -6.272 -2.818 8.470 1.00 0.00 C ATOM 159 O LYS A 11 -6.011 -3.125 9.620 1.00 0.00 O ATOM 160 CB LYS A 11 -8.322 -3.974 7.475 1.00 0.00 C ATOM 161 CG LYS A 11 -8.116 -5.123 8.471 1.00 0.00 C ATOM 162 CD LYS A 11 -8.864 -6.370 7.971 1.00 0.00 C ATOM 163 CE LYS A 11 -8.017 -7.120 6.924 1.00 0.00 C ATOM 164 NZ LYS A 11 -8.175 -6.498 5.565 1.00 0.00 N ATOM 0 H LYS A 11 -8.083 -1.999 5.981 1.00 0.00 H new ATOM 0 HA LYS A 11 -8.359 -2.314 8.848 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.386 -3.858 7.271 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.841 -4.223 6.529 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.053 -5.341 8.578 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.483 -4.836 9.456 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.085 -7.030 8.810 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.819 -6.078 7.534 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.967 -7.101 7.218 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.319 -8.167 6.887 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.412 -7.236 4.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.937 -5.791 5.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.285 -6.036 5.289 1.00 0.00 H new ATOM 178 N HIS A 12 -5.322 -2.603 7.563 1.00 0.00 N ATOM 179 CA HIS A 12 -3.860 -2.720 7.876 1.00 0.00 C ATOM 180 C HIS A 12 -3.222 -1.319 8.100 1.00 0.00 C ATOM 181 O HIS A 12 -2.270 -1.200 8.852 1.00 0.00 O ATOM 182 CB HIS A 12 -3.160 -3.408 6.687 1.00 0.00 C ATOM 183 CG HIS A 12 -3.743 -4.783 6.459 1.00 0.00 C ATOM 184 ND1 HIS A 12 -3.806 -5.743 7.458 1.00 0.00 N ATOM 185 CD2 HIS A 12 -4.302 -5.361 5.350 1.00 0.00 C ATOM 186 CE1 HIS A 12 -4.388 -6.836 6.933 1.00 0.00 C ATOM 187 NE2 HIS A 12 -4.709 -6.656 5.649 1.00 0.00 N ATOM 0 H HIS A 12 -5.518 -2.345 6.596 1.00 0.00 H new ATOM 0 HA HIS A 12 -3.739 -3.302 8.790 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -3.276 -2.803 5.788 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -2.090 -3.487 6.882 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -4.410 -4.882 4.388 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -4.573 -7.747 7.482 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -5.157 -7.325 5.023 1.00 0.00 H new ATOM 195 N LEU A 13 -3.720 -0.267 7.438 1.00 0.00 N ATOM 196 CA LEU A 13 -3.119 1.117 7.599 1.00 0.00 C ATOM 197 C LEU A 13 -4.215 2.216 7.668 1.00 0.00 C ATOM 198 O LEU A 13 -5.362 1.907 7.873 1.00 0.00 O ATOM 199 CB LEU A 13 -2.126 1.411 6.441 1.00 0.00 C ATOM 200 CG LEU A 13 -2.678 1.179 5.012 1.00 0.00 C ATOM 201 CD1 LEU A 13 -2.535 -0.293 4.634 1.00 0.00 C ATOM 202 CD2 LEU A 13 -4.138 1.625 4.879 1.00 0.00 C ATOM 0 H LEU A 13 -4.513 -0.315 6.798 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.577 1.135 8.545 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.799 2.448 6.521 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.243 0.787 6.576 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.091 1.790 4.326 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.925 -0.450 3.628 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -1.483 -0.576 4.664 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -3.095 -0.906 5.340 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -4.483 1.444 3.861 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.756 1.060 5.577 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.215 2.689 5.104 1.00 0.00 H new ATOM 214 N ASN A 14 -3.870 3.505 7.482 1.00 0.00 N ATOM 215 CA ASN A 14 -4.917 4.599 7.526 1.00 0.00 C ATOM 216 C ASN A 14 -4.318 6.015 7.316 1.00 0.00 C ATOM 217 O ASN A 14 -4.871 6.791 6.554 1.00 0.00 O ATOM 218 CB ASN A 14 -5.697 4.543 8.858 1.00 0.00 C ATOM 219 CG ASN A 14 -4.752 4.553 10.077 1.00 0.00 C ATOM 220 OD1 ASN A 14 -4.375 3.510 10.568 1.00 0.00 O ATOM 221 ND2 ASN A 14 -4.366 5.688 10.600 1.00 0.00 N ATOM 0 H ASN A 14 -2.919 3.828 7.305 1.00 0.00 H new ATOM 0 HA ASN A 14 -5.598 4.416 6.695 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -6.376 5.394 8.918 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -6.311 3.643 8.882 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -3.752 5.692 11.415 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -4.679 6.570 10.193 1.00 0.00 H new ATOM 228 N SER A 15 -3.220 6.369 7.979 1.00 0.00 N ATOM 229 CA SER A 15 -2.627 7.747 7.811 1.00 0.00 C ATOM 230 C SER A 15 -1.098 7.640 7.660 1.00 0.00 C ATOM 231 O SER A 15 -0.605 7.633 6.548 1.00 0.00 O ATOM 232 CB SER A 15 -3.002 8.620 9.022 1.00 0.00 C ATOM 233 OG SER A 15 -4.406 8.857 9.018 1.00 0.00 O ATOM 0 H SER A 15 -2.716 5.762 8.625 1.00 0.00 H new ATOM 0 HA SER A 15 -3.028 8.214 6.911 1.00 0.00 H new ATOM 0 HB2 SER A 15 -2.709 8.123 9.947 1.00 0.00 H new ATOM 0 HB3 SER A 15 -2.462 9.566 8.983 1.00 0.00 H new ATOM 0 HG SER A 15 -4.646 9.411 9.790 1.00 0.00 H new ATOM 239 N MET A 16 -0.353 7.504 8.756 1.00 0.00 N ATOM 240 CA MET A 16 1.151 7.337 8.671 1.00 0.00 C ATOM 241 C MET A 16 1.430 5.897 8.198 1.00 0.00 C ATOM 242 O MET A 16 2.313 5.653 7.398 1.00 0.00 O ATOM 243 CB MET A 16 1.777 7.567 10.054 1.00 0.00 C ATOM 244 CG MET A 16 3.271 7.873 9.902 1.00 0.00 C ATOM 245 SD MET A 16 4.107 7.613 11.486 1.00 0.00 S ATOM 246 CE MET A 16 5.591 6.806 10.834 1.00 0.00 C ATOM 0 H MET A 16 -0.727 7.502 9.705 1.00 0.00 H new ATOM 0 HA MET A 16 1.582 8.058 7.976 1.00 0.00 H new ATOM 0 HB2 MET A 16 1.276 8.394 10.557 1.00 0.00 H new ATOM 0 HB3 MET A 16 1.639 6.684 10.678 1.00 0.00 H new ATOM 0 HG2 MET A 16 3.709 7.230 9.138 1.00 0.00 H new ATOM 0 HG3 MET A 16 3.410 8.902 9.570 1.00 0.00 H new ATOM 0 HE1 MET A 16 6.259 6.554 11.657 1.00 0.00 H new ATOM 0 HE2 MET A 16 5.308 5.896 10.305 1.00 0.00 H new ATOM 0 HE3 MET A 16 6.100 7.482 10.147 1.00 0.00 H new ATOM 256 N GLU A 17 0.624 4.962 8.652 1.00 0.00 N ATOM 257 CA GLU A 17 0.740 3.536 8.201 1.00 0.00 C ATOM 258 C GLU A 17 0.388 3.476 6.697 1.00 0.00 C ATOM 259 O GLU A 17 0.948 2.680 5.976 1.00 0.00 O ATOM 260 CB GLU A 17 -0.210 2.583 8.991 1.00 0.00 C ATOM 261 CG GLU A 17 -1.496 3.295 9.474 1.00 0.00 C ATOM 262 CD GLU A 17 -1.314 3.883 10.882 1.00 0.00 C ATOM 263 OE1 GLU A 17 -1.286 3.118 11.829 1.00 0.00 O ATOM 264 OE2 GLU A 17 -1.224 5.099 10.981 1.00 0.00 O ATOM 0 H GLU A 17 -0.121 5.131 9.327 1.00 0.00 H new ATOM 0 HA GLU A 17 1.760 3.200 8.386 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.482 1.739 8.357 1.00 0.00 H new ATOM 0 HB3 GLU A 17 0.322 2.177 9.852 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.757 4.091 8.776 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.326 2.588 9.477 1.00 0.00 H new ATOM 271 N ARG A 18 -0.524 4.339 6.226 1.00 0.00 N ATOM 272 CA ARG A 18 -0.913 4.367 4.772 1.00 0.00 C ATOM 273 C ARG A 18 0.199 5.008 3.950 1.00 0.00 C ATOM 274 O ARG A 18 0.598 4.481 2.960 1.00 0.00 O ATOM 275 CB ARG A 18 -2.186 5.195 4.578 1.00 0.00 C ATOM 276 CG ARG A 18 -3.059 4.523 3.509 1.00 0.00 C ATOM 277 CD ARG A 18 -4.505 5.026 3.597 1.00 0.00 C ATOM 278 NE ARG A 18 -5.448 3.923 3.221 1.00 0.00 N ATOM 279 CZ ARG A 18 -5.573 3.546 1.969 1.00 0.00 C ATOM 280 NH1 ARG A 18 -4.756 2.647 1.468 1.00 0.00 N ATOM 281 NH2 ARG A 18 -6.518 4.066 1.225 1.00 0.00 N ATOM 0 H ARG A 18 -1.010 5.024 6.804 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.083 3.341 4.446 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -2.733 5.271 5.518 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.932 6.210 4.274 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.655 4.732 2.518 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -3.036 3.441 3.641 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -4.719 5.371 4.608 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -4.645 5.879 2.933 1.00 0.00 H new ATOM 0 HE ARG A 18 -5.998 3.461 3.945 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -4.024 2.241 2.051 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -4.854 2.355 0.496 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -7.153 4.761 1.619 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -6.619 3.776 0.252 1.00 0.00 H new ATOM 295 N VAL A 19 0.684 6.146 4.363 1.00 0.00 N ATOM 296 CA VAL A 19 1.788 6.854 3.612 1.00 0.00 C ATOM 297 C VAL A 19 3.030 5.983 3.507 1.00 0.00 C ATOM 298 O VAL A 19 3.559 5.792 2.429 1.00 0.00 O ATOM 299 CB VAL A 19 2.073 8.185 4.297 1.00 0.00 C ATOM 300 CG1 VAL A 19 2.333 8.007 5.780 1.00 0.00 C ATOM 301 CG2 VAL A 19 3.278 8.874 3.690 1.00 0.00 C ATOM 0 H VAL A 19 0.364 6.632 5.201 1.00 0.00 H new ATOM 0 HA VAL A 19 1.469 7.050 2.588 1.00 0.00 H new ATOM 0 HB VAL A 19 1.183 8.797 4.151 1.00 0.00 H new ATOM 0 HG11 VAL A 19 2.532 8.978 6.234 1.00 0.00 H new ATOM 0 HG12 VAL A 19 1.458 7.559 6.251 1.00 0.00 H new ATOM 0 HG13 VAL A 19 3.196 7.356 5.923 1.00 0.00 H new ATOM 0 HG21 VAL A 19 3.453 9.820 4.202 1.00 0.00 H new ATOM 0 HG22 VAL A 19 4.155 8.236 3.798 1.00 0.00 H new ATOM 0 HG23 VAL A 19 3.095 9.063 2.632 1.00 0.00 H new ATOM 311 N GLU A 20 3.435 5.405 4.595 1.00 0.00 N ATOM 312 CA GLU A 20 4.585 4.460 4.597 1.00 0.00 C ATOM 313 C GLU A 20 4.200 3.223 3.788 1.00 0.00 C ATOM 314 O GLU A 20 5.036 2.602 3.160 1.00 0.00 O ATOM 315 CB GLU A 20 4.829 4.076 6.020 1.00 0.00 C ATOM 316 CG GLU A 20 5.326 5.317 6.755 1.00 0.00 C ATOM 317 CD GLU A 20 6.728 5.086 7.324 1.00 0.00 C ATOM 318 OE1 GLU A 20 7.682 5.246 6.579 1.00 0.00 O ATOM 319 OE2 GLU A 20 6.825 4.758 8.494 1.00 0.00 O ATOM 0 H GLU A 20 3.007 5.550 5.510 1.00 0.00 H new ATOM 0 HA GLU A 20 5.478 4.908 4.160 1.00 0.00 H new ATOM 0 HB2 GLU A 20 3.913 3.701 6.478 1.00 0.00 H new ATOM 0 HB3 GLU A 20 5.566 3.275 6.079 1.00 0.00 H new ATOM 0 HG2 GLU A 20 5.341 6.167 6.073 1.00 0.00 H new ATOM 0 HG3 GLU A 20 4.638 5.567 7.562 1.00 0.00 H new ATOM 326 N TRP A 21 2.909 2.929 3.744 1.00 0.00 N ATOM 327 CA TRP A 21 2.394 1.806 2.908 1.00 0.00 C ATOM 328 C TRP A 21 2.603 2.193 1.456 1.00 0.00 C ATOM 329 O TRP A 21 2.935 1.366 0.629 1.00 0.00 O ATOM 330 CB TRP A 21 0.882 1.681 3.081 1.00 0.00 C ATOM 331 CG TRP A 21 0.379 0.421 2.488 1.00 0.00 C ATOM 332 CD1 TRP A 21 0.800 -0.803 2.811 1.00 0.00 C ATOM 333 CD2 TRP A 21 -0.619 0.267 1.457 1.00 0.00 C ATOM 334 NE1 TRP A 21 0.104 -1.727 2.049 1.00 0.00 N ATOM 335 CE2 TRP A 21 -0.784 -1.104 1.191 1.00 0.00 C ATOM 336 CE3 TRP A 21 -1.390 1.187 0.740 1.00 0.00 C ATOM 337 CZ2 TRP A 21 -1.692 -1.553 0.233 1.00 0.00 C ATOM 338 CZ3 TRP A 21 -2.297 0.749 -0.222 1.00 0.00 C ATOM 339 CH2 TRP A 21 -2.451 -0.619 -0.480 1.00 0.00 C ATOM 0 H TRP A 21 2.191 3.434 4.263 1.00 0.00 H new ATOM 0 HA TRP A 21 2.900 0.883 3.191 1.00 0.00 H new ATOM 0 HB2 TRP A 21 0.630 1.713 4.141 1.00 0.00 H new ATOM 0 HB3 TRP A 21 0.388 2.531 2.610 1.00 0.00 H new ATOM 0 HD1 TRP A 21 1.558 -1.035 3.545 1.00 0.00 H new ATOM 0 HE1 TRP A 21 0.230 -2.737 2.113 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -1.282 2.244 0.933 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -1.808 -2.610 0.044 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -2.885 1.469 -0.772 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -3.155 -0.952 -1.228 1.00 0.00 H new ATOM 350 N LEU A 22 2.391 3.467 1.161 1.00 0.00 N ATOM 351 CA LEU A 22 2.554 3.942 -0.246 1.00 0.00 C ATOM 352 C LEU A 22 4.058 3.903 -0.583 1.00 0.00 C ATOM 353 O LEU A 22 4.453 3.444 -1.641 1.00 0.00 O ATOM 354 CB LEU A 22 1.993 5.372 -0.448 1.00 0.00 C ATOM 355 CG LEU A 22 0.620 5.563 0.241 1.00 0.00 C ATOM 356 CD1 LEU A 22 -0.081 6.785 -0.336 1.00 0.00 C ATOM 357 CD2 LEU A 22 -0.287 4.331 0.053 1.00 0.00 C ATOM 0 H LEU A 22 2.115 4.183 1.833 1.00 0.00 H new ATOM 0 HA LEU A 22 1.988 3.291 -0.912 1.00 0.00 H new ATOM 0 HB2 LEU A 22 2.702 6.098 -0.050 1.00 0.00 H new ATOM 0 HB3 LEU A 22 1.894 5.575 -1.514 1.00 0.00 H new ATOM 0 HG LEU A 22 0.803 5.698 1.307 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.047 6.915 0.152 1.00 0.00 H new ATOM 0 HD12 LEU A 22 0.533 7.670 -0.167 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.232 6.646 -1.407 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.242 4.503 0.550 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -0.457 4.163 -1.011 1.00 0.00 H new ATOM 0 HD23 LEU A 22 0.195 3.455 0.486 1.00 0.00 H new ATOM 369 N ARG A 23 4.890 4.333 0.365 1.00 0.00 N ATOM 370 CA ARG A 23 6.384 4.286 0.204 1.00 0.00 C ATOM 371 C ARG A 23 6.838 2.813 0.061 1.00 0.00 C ATOM 372 O ARG A 23 7.798 2.526 -0.636 1.00 0.00 O ATOM 373 CB ARG A 23 7.042 4.884 1.461 1.00 0.00 C ATOM 374 CG ARG A 23 7.207 6.404 1.315 1.00 0.00 C ATOM 375 CD ARG A 23 6.542 7.123 2.498 1.00 0.00 C ATOM 376 NE ARG A 23 7.242 6.775 3.777 1.00 0.00 N ATOM 377 CZ ARG A 23 7.723 7.715 4.546 1.00 0.00 C ATOM 378 NH1 ARG A 23 6.949 8.287 5.439 1.00 0.00 N ATOM 379 NH2 ARG A 23 8.977 8.076 4.426 1.00 0.00 N ATOM 0 H ARG A 23 4.579 4.720 1.256 1.00 0.00 H new ATOM 0 HA ARG A 23 6.675 4.852 -0.681 1.00 0.00 H new ATOM 0 HB2 ARG A 23 6.433 4.662 2.337 1.00 0.00 H new ATOM 0 HB3 ARG A 23 8.015 4.421 1.623 1.00 0.00 H new ATOM 0 HG2 ARG A 23 8.266 6.660 1.272 1.00 0.00 H new ATOM 0 HG3 ARG A 23 6.760 6.738 0.379 1.00 0.00 H new ATOM 0 HD2 ARG A 23 6.572 8.201 2.341 1.00 0.00 H new ATOM 0 HD3 ARG A 23 5.492 6.839 2.561 1.00 0.00 H new ATOM 0 HE ARG A 23 7.343 5.797 4.049 1.00 0.00 H new ATOM 0 HH11 ARG A 23 5.975 7.997 5.531 1.00 0.00 H new ATOM 0 HH12 ARG A 23 7.321 9.021 6.041 1.00 0.00 H new ATOM 0 HH21 ARG A 23 9.574 7.623 3.734 1.00 0.00 H new ATOM 0 HH22 ARG A 23 9.356 8.810 5.025 1.00 0.00 H new ATOM 393 N LYS A 24 6.130 1.883 0.701 1.00 0.00 N ATOM 394 CA LYS A 24 6.482 0.429 0.606 1.00 0.00 C ATOM 395 C LYS A 24 5.999 -0.128 -0.738 1.00 0.00 C ATOM 396 O LYS A 24 6.620 -1.000 -1.287 1.00 0.00 O ATOM 397 CB LYS A 24 5.818 -0.351 1.752 1.00 0.00 C ATOM 398 CG LYS A 24 6.663 -1.592 2.089 1.00 0.00 C ATOM 399 CD LYS A 24 7.423 -1.375 3.409 1.00 0.00 C ATOM 400 CE LYS A 24 8.503 -0.292 3.239 1.00 0.00 C ATOM 401 NZ LYS A 24 9.686 -0.850 2.511 1.00 0.00 N ATOM 0 H LYS A 24 5.319 2.085 1.286 1.00 0.00 H new ATOM 0 HA LYS A 24 7.564 0.320 0.681 1.00 0.00 H new ATOM 0 HB2 LYS A 24 5.722 0.286 2.631 1.00 0.00 H new ATOM 0 HB3 LYS A 24 4.810 -0.652 1.465 1.00 0.00 H new ATOM 0 HG2 LYS A 24 6.019 -2.468 2.171 1.00 0.00 H new ATOM 0 HG3 LYS A 24 7.369 -1.790 1.283 1.00 0.00 H new ATOM 0 HD2 LYS A 24 6.725 -1.081 4.193 1.00 0.00 H new ATOM 0 HD3 LYS A 24 7.884 -2.310 3.727 1.00 0.00 H new ATOM 0 HE2 LYS A 24 8.095 0.555 2.688 1.00 0.00 H new ATOM 0 HE3 LYS A 24 8.811 0.081 4.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 10.441 -0.136 2.477 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 10.032 -1.696 3.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 9.408 -1.106 1.542 1.00 0.00 H new ATOM 415 N LYS A 25 4.907 0.387 -1.272 1.00 0.00 N ATOM 416 CA LYS A 25 4.384 -0.092 -2.597 1.00 0.00 C ATOM 417 C LYS A 25 5.406 0.204 -3.706 1.00 0.00 C ATOM 418 O LYS A 25 5.607 -0.613 -4.588 1.00 0.00 O ATOM 419 CB LYS A 25 3.053 0.595 -2.874 1.00 0.00 C ATOM 420 CG LYS A 25 2.020 -0.001 -1.921 1.00 0.00 C ATOM 421 CD LYS A 25 1.486 -1.302 -2.526 1.00 0.00 C ATOM 422 CE LYS A 25 1.080 -2.272 -1.410 1.00 0.00 C ATOM 423 NZ LYS A 25 2.026 -3.428 -1.371 1.00 0.00 N ATOM 0 H LYS A 25 4.353 1.126 -0.840 1.00 0.00 H new ATOM 0 HA LYS A 25 4.228 -1.171 -2.573 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.138 1.671 -2.722 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.751 0.442 -3.910 1.00 0.00 H new ATOM 0 HG2 LYS A 25 2.471 -0.194 -0.948 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.204 0.703 -1.760 1.00 0.00 H new ATOM 0 HD2 LYS A 25 0.629 -1.090 -3.165 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.248 -1.759 -3.157 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.082 -1.756 -0.450 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.064 -2.628 -1.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.945 -3.912 -0.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.793 -4.094 -2.135 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 2.999 -3.084 -1.497 1.00 0.00 H new ATOM 437 N LEU A 26 6.105 1.328 -3.615 1.00 0.00 N ATOM 438 CA LEU A 26 7.189 1.648 -4.608 1.00 0.00 C ATOM 439 C LEU A 26 8.353 0.668 -4.342 1.00 0.00 C ATOM 440 O LEU A 26 9.007 0.201 -5.259 1.00 0.00 O ATOM 441 CB LEU A 26 7.678 3.095 -4.413 1.00 0.00 C ATOM 442 CG LEU A 26 6.546 4.087 -4.736 1.00 0.00 C ATOM 443 CD1 LEU A 26 6.433 5.122 -3.613 1.00 0.00 C ATOM 444 CD2 LEU A 26 6.844 4.801 -6.058 1.00 0.00 C ATOM 0 H LEU A 26 5.966 2.034 -2.892 1.00 0.00 H new ATOM 0 HA LEU A 26 6.816 1.550 -5.628 1.00 0.00 H new ATOM 0 HB2 LEU A 26 8.014 3.238 -3.386 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.535 3.287 -5.059 1.00 0.00 H new ATOM 0 HG LEU A 26 5.607 3.541 -4.824 1.00 0.00 H new ATOM 0 HD11 LEU A 26 5.631 5.823 -3.844 1.00 0.00 H new ATOM 0 HD12 LEU A 26 6.213 4.616 -2.673 1.00 0.00 H new ATOM 0 HD13 LEU A 26 7.374 5.664 -3.522 1.00 0.00 H new ATOM 0 HD21 LEU A 26 6.040 5.502 -6.282 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.786 5.344 -5.974 1.00 0.00 H new ATOM 0 HD23 LEU A 26 6.919 4.066 -6.860 1.00 0.00 H new ATOM 456 N GLN A 27 8.573 0.339 -3.072 1.00 0.00 N ATOM 457 CA GLN A 27 9.633 -0.625 -2.666 1.00 0.00 C ATOM 458 C GLN A 27 9.077 -2.074 -2.850 1.00 0.00 C ATOM 459 O GLN A 27 9.110 -2.592 -3.952 1.00 0.00 O ATOM 460 CB GLN A 27 9.998 -0.326 -1.195 1.00 0.00 C ATOM 461 CG GLN A 27 11.071 0.761 -1.122 1.00 0.00 C ATOM 462 CD GLN A 27 11.154 1.317 0.308 1.00 0.00 C ATOM 463 OE1 GLN A 27 10.158 1.709 0.885 1.00 0.00 O ATOM 464 NE2 GLN A 27 12.308 1.370 0.911 1.00 0.00 N ATOM 0 H GLN A 27 8.037 0.719 -2.292 1.00 0.00 H new ATOM 0 HA GLN A 27 10.533 -0.532 -3.274 1.00 0.00 H new ATOM 0 HB2 GLN A 27 9.109 -0.006 -0.651 1.00 0.00 H new ATOM 0 HB3 GLN A 27 10.358 -1.234 -0.711 1.00 0.00 H new ATOM 0 HG2 GLN A 27 12.037 0.352 -1.419 1.00 0.00 H new ATOM 0 HG3 GLN A 27 10.836 1.564 -1.821 1.00 0.00 H new ATOM 0 HE21 GLN A 27 13.148 1.043 0.434 1.00 0.00 H new ATOM 0 HE22 GLN A 27 12.371 1.738 1.860 1.00 0.00 H new ATOM 473 N ASP A 28 8.553 -2.714 -1.787 1.00 0.00 N ATOM 474 CA ASP A 28 7.959 -4.110 -1.847 1.00 0.00 C ATOM 475 C ASP A 28 9.022 -5.220 -2.114 1.00 0.00 C ATOM 476 O ASP A 28 9.169 -6.120 -1.312 1.00 0.00 O ATOM 477 CB ASP A 28 6.820 -4.159 -2.895 1.00 0.00 C ATOM 478 CG ASP A 28 5.476 -4.348 -2.183 1.00 0.00 C ATOM 479 OD1 ASP A 28 4.945 -3.366 -1.688 1.00 0.00 O ATOM 480 OD2 ASP A 28 4.998 -5.468 -2.143 1.00 0.00 O ATOM 0 H ASP A 28 8.518 -2.300 -0.855 1.00 0.00 H new ATOM 0 HA ASP A 28 7.548 -4.325 -0.861 1.00 0.00 H new ATOM 0 HB2 ASP A 28 6.808 -3.238 -3.478 1.00 0.00 H new ATOM 0 HB3 ASP A 28 6.991 -4.977 -3.595 1.00 0.00 H new ATOM 485 N VAL A 29 9.738 -5.164 -3.224 1.00 0.00 N ATOM 486 CA VAL A 29 10.791 -6.218 -3.578 1.00 0.00 C ATOM 487 C VAL A 29 12.215 -5.708 -3.301 1.00 0.00 C ATOM 488 O VAL A 29 13.038 -6.498 -2.895 1.00 0.00 O ATOM 489 CB VAL A 29 10.613 -6.611 -5.042 1.00 0.00 C ATOM 490 CG1 VAL A 29 9.213 -7.211 -5.188 1.00 0.00 C ATOM 491 CG2 VAL A 29 10.749 -5.368 -5.939 1.00 0.00 C ATOM 0 H VAL A 29 9.643 -4.423 -3.919 1.00 0.00 H new ATOM 0 HA VAL A 29 10.651 -7.096 -2.947 1.00 0.00 H new ATOM 0 HB VAL A 29 11.373 -7.332 -5.343 1.00 0.00 H new ATOM 0 HG11 VAL A 29 9.049 -7.505 -6.225 1.00 0.00 H new ATOM 0 HG12 VAL A 29 9.123 -8.086 -4.545 1.00 0.00 H new ATOM 0 HG13 VAL A 29 8.468 -6.470 -4.899 1.00 0.00 H new ATOM 0 HG21 VAL A 29 10.621 -5.656 -6.982 1.00 0.00 H new ATOM 0 HG22 VAL A 29 9.986 -4.638 -5.668 1.00 0.00 H new ATOM 0 HG23 VAL A 29 11.737 -4.928 -5.803 1.00 0.00 H new ATOM 501 N HIS A 30 12.470 -4.401 -3.475 1.00 0.00 N ATOM 502 CA HIS A 30 13.802 -3.722 -3.149 1.00 0.00 C ATOM 503 C HIS A 30 14.632 -4.554 -2.111 1.00 0.00 C ATOM 504 O HIS A 30 15.779 -4.883 -2.348 1.00 0.00 O ATOM 505 CB HIS A 30 13.476 -2.294 -2.556 1.00 0.00 C ATOM 506 CG HIS A 30 12.591 -2.412 -1.307 1.00 0.00 C ATOM 507 ND1 HIS A 30 11.434 -3.171 -1.316 1.00 0.00 N ATOM 508 CD2 HIS A 30 12.799 -2.108 0.009 1.00 0.00 C ATOM 509 CE1 HIS A 30 11.028 -3.351 -0.075 1.00 0.00 C ATOM 510 NE2 HIS A 30 11.812 -2.713 0.796 1.00 0.00 N ATOM 0 H HIS A 30 11.774 -3.754 -3.846 1.00 0.00 H new ATOM 0 HA HIS A 30 14.404 -3.644 -4.055 1.00 0.00 H new ATOM 0 HB2 HIS A 30 14.403 -1.780 -2.303 1.00 0.00 H new ATOM 0 HB3 HIS A 30 12.971 -1.689 -3.309 1.00 0.00 H new ATOM 0 HD2 HIS A 30 13.604 -1.494 0.385 1.00 0.00 H new ATOM 0 HE1 HIS A 30 10.167 -3.942 0.202 1.00 0.00 H new ATOM 0 HE2 HIS A 30 11.714 -2.675 1.811 1.00 0.00 H new ATOM 518 N ASN A 31 14.001 -4.923 -0.997 1.00 0.00 N ATOM 519 CA ASN A 31 14.609 -5.755 0.077 1.00 0.00 C ATOM 520 C ASN A 31 13.506 -6.728 0.670 1.00 0.00 C ATOM 521 O ASN A 31 13.748 -7.359 1.674 1.00 0.00 O ATOM 522 CB ASN A 31 15.163 -4.839 1.203 1.00 0.00 C ATOM 523 CG ASN A 31 15.941 -3.629 0.647 1.00 0.00 C ATOM 524 OD1 ASN A 31 16.890 -3.781 -0.093 1.00 0.00 O ATOM 525 ND2 ASN A 31 15.597 -2.423 1.020 1.00 0.00 N ATOM 0 H ASN A 31 13.037 -4.655 -0.798 1.00 0.00 H new ATOM 0 HA ASN A 31 15.429 -6.342 -0.337 1.00 0.00 H new ATOM 0 HB2 ASN A 31 14.336 -4.484 1.819 1.00 0.00 H new ATOM 0 HB3 ASN A 31 15.817 -5.421 1.852 1.00 0.00 H new ATOM 0 HD21 ASN A 31 16.126 -1.616 0.689 1.00 0.00 H new ATOM 0 HD22 ASN A 31 14.800 -2.290 1.642 1.00 0.00 H new ATOM 532 N PHE A 32 12.312 -6.875 0.017 1.00 0.00 N ATOM 533 CA PHE A 32 11.181 -7.817 0.473 1.00 0.00 C ATOM 534 C PHE A 32 10.876 -7.682 1.977 1.00 0.00 C ATOM 535 O PHE A 32 11.405 -8.422 2.794 1.00 0.00 O ATOM 536 CB PHE A 32 11.462 -9.317 0.100 1.00 0.00 C ATOM 537 CG PHE A 32 12.919 -9.517 -0.222 1.00 0.00 C ATOM 538 CD1 PHE A 32 13.402 -9.127 -1.472 1.00 0.00 C ATOM 539 CD2 PHE A 32 13.791 -9.995 0.753 1.00 0.00 C ATOM 540 CE1 PHE A 32 14.755 -9.220 -1.754 1.00 0.00 C ATOM 541 CE2 PHE A 32 15.150 -10.082 0.481 1.00 0.00 C ATOM 542 CZ PHE A 32 15.641 -9.694 -0.776 1.00 0.00 C ATOM 0 H PHE A 32 12.085 -6.360 -0.834 1.00 0.00 H new ATOM 0 HA PHE A 32 10.295 -7.500 -0.076 1.00 0.00 H new ATOM 0 HB2 PHE A 32 11.175 -9.964 0.929 1.00 0.00 H new ATOM 0 HB3 PHE A 32 10.852 -9.605 -0.756 1.00 0.00 H new ATOM 0 HD1 PHE A 32 12.720 -8.752 -2.221 1.00 0.00 H new ATOM 0 HD2 PHE A 32 13.411 -10.297 1.718 1.00 0.00 H new ATOM 0 HE1 PHE A 32 15.127 -8.928 -2.725 1.00 0.00 H new ATOM 0 HE2 PHE A 32 15.829 -10.448 1.236 1.00 0.00 H new ATOM 0 HZ PHE A 32 16.698 -9.760 -0.989 1.00 0.00 H new