USER MOD reduce.3.24.130724 H: found=0, std=0, add=272, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 272 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 35 LYS NZ :NH3+ 154:sc= 0.0287 (180deg=0) USER MOD Set 1.2: A 37 TYR OH : rot 15:sc= -2.3! USER MOD Set 2.1: A 8 THR OG1 : rot 92:sc= 0.0331 USER MOD Set 2.2: A 9 SER OG : rot -71:sc= -1.94! USER MOD Set 2.3: A 12 GLN : amide:sc=-0.00579 K(o=-1.9,f=-2.6) USER MOD Single : A 4 ASN : amide:sc= -0.0241 X(o=-0.024,f=-0.29) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -146:sc= -0.138 (180deg=-0.634) USER MOD Single : A 18 LYS NZ :NH3+ 157:sc= -0.909 (180deg=-1.23) USER MOD Single : A 20 GLN : amide:sc= -0.149 K(o=-0.15,f=-3!) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0.0214 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 MET CE :methyl 152:sc= -0.35 (180deg=-1.82!) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=-0.37) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 HIS : no HD1:sc= -0.197 X(o=-0.2,f=0) USER MOD ----------------------------------------------------------------- ATOM 36 N ILE A 3 -1.061 2.114 5.769 1.00 0.00 N ATOM 37 CA ILE A 3 -1.937 3.023 6.548 1.00 0.00 C ATOM 38 C ILE A 3 -2.006 2.520 7.997 1.00 0.00 C ATOM 39 O ILE A 3 -1.812 1.352 8.269 1.00 0.00 O ATOM 40 CB ILE A 3 -3.348 3.090 5.901 1.00 0.00 C ATOM 41 CG1 ILE A 3 -4.451 2.791 6.927 1.00 0.00 C ATOM 42 CG2 ILE A 3 -3.461 2.076 4.759 1.00 0.00 C ATOM 43 CD1 ILE A 3 -5.784 3.345 6.422 1.00 0.00 C ATOM 0 HA ILE A 3 -1.529 4.034 6.546 1.00 0.00 H new ATOM 0 HB ILE A 3 -3.479 4.103 5.520 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -4.530 1.716 7.088 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -4.199 3.240 7.888 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -4.455 2.136 4.316 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -2.712 2.299 3.999 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -3.296 1.071 5.147 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -6.566 3.132 7.151 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -5.701 4.423 6.283 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -6.037 2.875 5.471 1.00 0.00 H new ATOM 55 N ASN A 4 -2.285 3.394 8.923 1.00 0.00 N ATOM 56 CA ASN A 4 -2.371 2.968 10.348 1.00 0.00 C ATOM 57 C ASN A 4 -3.840 2.917 10.772 1.00 0.00 C ATOM 58 O ASN A 4 -4.340 3.811 11.424 1.00 0.00 O ATOM 59 CB ASN A 4 -1.621 3.971 11.227 1.00 0.00 C ATOM 60 CG ASN A 4 -0.655 3.223 12.147 1.00 0.00 C ATOM 61 OD1 ASN A 4 -0.998 2.198 12.703 1.00 0.00 O ATOM 62 ND2 ASN A 4 0.547 3.696 12.334 1.00 0.00 N ATOM 0 H ASN A 4 -2.457 4.385 8.755 1.00 0.00 H new ATOM 0 HA ASN A 4 -1.923 1.981 10.462 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -1.073 4.677 10.604 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -2.328 4.551 11.820 1.00 0.00 H new ATOM 0 HD21 ASN A 4 1.198 3.205 12.947 1.00 0.00 H new ATOM 0 HD22 ASN A 4 0.835 4.556 11.867 1.00 0.00 H new ATOM 69 N VAL A 5 -4.537 1.876 10.404 1.00 0.00 N ATOM 70 CA VAL A 5 -5.974 1.771 10.783 1.00 0.00 C ATOM 71 C VAL A 5 -6.416 0.308 10.722 1.00 0.00 C ATOM 72 O VAL A 5 -5.925 -0.467 9.925 1.00 0.00 O ATOM 73 CB VAL A 5 -6.815 2.594 9.805 1.00 0.00 C ATOM 74 CG1 VAL A 5 -8.288 2.520 10.209 1.00 0.00 C ATOM 75 CG2 VAL A 5 -6.352 4.052 9.837 1.00 0.00 C ATOM 0 H VAL A 5 -4.173 1.095 9.858 1.00 0.00 H new ATOM 0 HA VAL A 5 -6.111 2.149 11.796 1.00 0.00 H new ATOM 0 HB VAL A 5 -6.694 2.195 8.798 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -8.886 3.107 9.512 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -8.619 1.482 10.187 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -8.410 2.919 11.216 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -6.951 4.639 9.141 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -6.473 4.450 10.844 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -5.302 4.107 9.549 1.00 0.00 H new ATOM 85 N LYS A 6 -7.341 -0.078 11.559 1.00 0.00 N ATOM 86 CA LYS A 6 -7.816 -1.483 11.550 1.00 0.00 C ATOM 87 C LYS A 6 -8.904 -1.639 10.486 1.00 0.00 C ATOM 88 O LYS A 6 -9.485 -0.672 10.034 1.00 0.00 O ATOM 89 CB LYS A 6 -8.381 -1.820 12.926 1.00 0.00 C ATOM 90 CG LYS A 6 -9.708 -1.087 13.132 1.00 0.00 C ATOM 91 CD LYS A 6 -9.933 -0.852 14.627 1.00 0.00 C ATOM 92 CE LYS A 6 -11.380 -0.415 14.863 1.00 0.00 C ATOM 93 NZ LYS A 6 -11.499 0.205 16.213 1.00 0.00 N ATOM 0 H LYS A 6 -7.787 0.525 12.250 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.992 -2.159 11.320 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -8.531 -2.896 13.015 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.671 -1.532 13.702 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -9.696 -0.135 12.601 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -10.528 -1.673 12.717 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -9.722 -1.764 15.185 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -9.247 -0.088 14.993 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -11.686 0.297 14.096 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -12.047 -1.273 14.785 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -12.483 0.502 16.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -11.224 -0.487 16.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -10.873 1.034 16.271 1.00 0.00 H new ATOM 107 N CYS A 7 -9.175 -2.845 10.065 1.00 0.00 N ATOM 108 CA CYS A 7 -10.212 -3.045 9.013 1.00 0.00 C ATOM 109 C CYS A 7 -10.796 -4.448 9.080 1.00 0.00 C ATOM 110 O CYS A 7 -10.163 -5.388 9.521 1.00 0.00 O ATOM 111 CB CYS A 7 -9.563 -2.890 7.642 1.00 0.00 C ATOM 112 SG CYS A 7 -7.982 -3.767 7.666 1.00 0.00 S ATOM 0 H CYS A 7 -8.726 -3.696 10.402 1.00 0.00 H new ATOM 0 HA CYS A 7 -11.001 -2.310 9.173 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -10.212 -3.296 6.866 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -9.410 -1.836 7.410 1.00 0.00 H new ATOM 117 N THR A 8 -11.983 -4.596 8.580 1.00 0.00 N ATOM 118 CA THR A 8 -12.619 -5.932 8.529 1.00 0.00 C ATOM 119 C THR A 8 -12.778 -6.302 7.052 1.00 0.00 C ATOM 120 O THR A 8 -13.136 -7.411 6.708 1.00 0.00 O ATOM 121 CB THR A 8 -13.992 -5.884 9.205 1.00 0.00 C ATOM 122 OG1 THR A 8 -14.332 -4.534 9.488 1.00 0.00 O ATOM 123 CG2 THR A 8 -13.950 -6.684 10.507 1.00 0.00 C ATOM 0 H THR A 8 -12.548 -3.837 8.199 1.00 0.00 H new ATOM 0 HA THR A 8 -12.010 -6.670 9.051 1.00 0.00 H new ATOM 0 HB THR A 8 -14.740 -6.316 8.540 1.00 0.00 H new ATOM 0 HG1 THR A 8 -14.843 -4.161 8.739 1.00 0.00 H new ATOM 0 HG21 THR A 8 -14.928 -6.649 10.987 1.00 0.00 H new ATOM 0 HG22 THR A 8 -13.689 -7.720 10.289 1.00 0.00 H new ATOM 0 HG23 THR A 8 -13.203 -6.254 11.174 1.00 0.00 H new ATOM 131 N SER A 9 -12.503 -5.365 6.178 1.00 0.00 N ATOM 132 CA SER A 9 -12.619 -5.624 4.716 1.00 0.00 C ATOM 133 C SER A 9 -11.953 -4.468 3.965 1.00 0.00 C ATOM 134 O SER A 9 -12.111 -3.324 4.339 1.00 0.00 O ATOM 135 CB SER A 9 -14.095 -5.706 4.326 1.00 0.00 C ATOM 136 OG SER A 9 -14.733 -4.477 4.641 1.00 0.00 O ATOM 0 H SER A 9 -12.200 -4.422 6.422 1.00 0.00 H new ATOM 0 HA SER A 9 -12.132 -6.566 4.462 1.00 0.00 H new ATOM 0 HB2 SER A 9 -14.190 -5.916 3.261 1.00 0.00 H new ATOM 0 HB3 SER A 9 -14.578 -6.526 4.857 1.00 0.00 H new ATOM 0 HG SER A 9 -14.815 -4.391 5.614 1.00 0.00 H new ATOM 142 N PRO A 10 -11.230 -4.791 2.926 1.00 0.00 N ATOM 143 CA PRO A 10 -10.542 -3.774 2.117 1.00 0.00 C ATOM 144 C PRO A 10 -11.568 -2.819 1.502 1.00 0.00 C ATOM 145 O PRO A 10 -11.230 -1.763 1.006 1.00 0.00 O ATOM 146 CB PRO A 10 -9.806 -4.566 1.032 1.00 0.00 C ATOM 147 CG PRO A 10 -10.113 -6.066 1.256 1.00 0.00 C ATOM 148 CD PRO A 10 -11.040 -6.179 2.476 1.00 0.00 C ATOM 0 HA PRO A 10 -9.855 -3.163 2.702 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -10.133 -4.252 0.041 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -8.733 -4.383 1.086 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -10.589 -6.494 0.374 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -9.192 -6.624 1.424 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -11.990 -6.644 2.211 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.593 -6.792 3.259 1.00 0.00 H new ATOM 156 N LYS A 11 -12.822 -3.178 1.543 1.00 0.00 N ATOM 157 CA LYS A 11 -13.871 -2.287 0.976 1.00 0.00 C ATOM 158 C LYS A 11 -13.965 -1.027 1.838 1.00 0.00 C ATOM 159 O LYS A 11 -14.021 0.079 1.339 1.00 0.00 O ATOM 160 CB LYS A 11 -15.219 -3.014 0.981 1.00 0.00 C ATOM 161 CG LYS A 11 -16.317 -2.059 0.509 1.00 0.00 C ATOM 162 CD LYS A 11 -17.393 -2.848 -0.241 1.00 0.00 C ATOM 163 CE LYS A 11 -17.260 -2.589 -1.743 1.00 0.00 C ATOM 164 NZ LYS A 11 -17.570 -1.160 -2.030 1.00 0.00 N ATOM 0 H LYS A 11 -13.165 -4.051 1.945 1.00 0.00 H new ATOM 0 HA LYS A 11 -13.615 -2.017 -0.049 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -15.176 -3.886 0.329 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -15.445 -3.377 1.984 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -16.757 -1.544 1.363 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -15.893 -1.293 -0.141 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -17.289 -3.913 -0.034 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -18.384 -2.551 0.104 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -16.250 -2.827 -2.076 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -17.939 -3.238 -2.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -18.036 -1.085 -2.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -18.202 -0.787 -1.293 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -16.688 -0.609 -2.041 1.00 0.00 H new ATOM 178 N GLN A 12 -13.969 -1.190 3.132 1.00 0.00 N ATOM 179 CA GLN A 12 -14.045 -0.014 4.038 1.00 0.00 C ATOM 180 C GLN A 12 -12.694 0.702 4.050 1.00 0.00 C ATOM 181 O GLN A 12 -12.531 1.735 4.669 1.00 0.00 O ATOM 182 CB GLN A 12 -14.373 -0.492 5.454 1.00 0.00 C ATOM 183 CG GLN A 12 -15.513 -1.511 5.398 1.00 0.00 C ATOM 184 CD GLN A 12 -16.107 -1.688 6.797 1.00 0.00 C ATOM 185 OE1 GLN A 12 -16.043 -2.759 7.366 1.00 0.00 O ATOM 186 NE2 GLN A 12 -16.686 -0.673 7.378 1.00 0.00 N ATOM 0 H GLN A 12 -13.923 -2.094 3.602 1.00 0.00 H new ATOM 0 HA GLN A 12 -14.820 0.669 3.690 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -13.491 -0.942 5.911 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -14.658 0.355 6.078 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -16.283 -1.174 4.704 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -15.144 -2.466 5.024 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -16.739 0.226 6.899 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -17.085 -0.779 8.311 1.00 0.00 H new ATOM 195 N CYS A 13 -11.717 0.151 3.382 1.00 0.00 N ATOM 196 CA CYS A 13 -10.372 0.780 3.364 1.00 0.00 C ATOM 197 C CYS A 13 -10.266 1.780 2.216 1.00 0.00 C ATOM 198 O CYS A 13 -9.460 2.680 2.245 1.00 0.00 O ATOM 199 CB CYS A 13 -9.326 -0.308 3.170 1.00 0.00 C ATOM 200 SG CYS A 13 -9.258 -1.340 4.653 1.00 0.00 S ATOM 0 H CYS A 13 -11.797 -0.713 2.846 1.00 0.00 H new ATOM 0 HA CYS A 13 -10.210 1.305 4.306 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -9.574 -0.916 2.300 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.350 0.139 2.979 1.00 0.00 H new ATOM 205 N LEU A 14 -11.055 1.623 1.198 1.00 0.00 N ATOM 206 CA LEU A 14 -10.988 2.545 0.053 1.00 0.00 C ATOM 207 C LEU A 14 -11.215 4.008 0.465 1.00 0.00 C ATOM 208 O LEU A 14 -10.482 4.873 0.037 1.00 0.00 O ATOM 209 CB LEU A 14 -12.039 2.116 -0.942 1.00 0.00 C ATOM 210 CG LEU A 14 -11.467 0.973 -1.761 1.00 0.00 C ATOM 211 CD1 LEU A 14 -12.044 -0.345 -1.261 1.00 0.00 C ATOM 212 CD2 LEU A 14 -11.828 1.182 -3.223 1.00 0.00 C ATOM 0 H LEU A 14 -11.752 0.883 1.115 1.00 0.00 H new ATOM 0 HA LEU A 14 -9.989 2.499 -0.381 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -12.946 1.800 -0.427 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -12.314 2.949 -1.589 1.00 0.00 H new ATOM 0 HG LEU A 14 -10.382 0.946 -1.658 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -11.635 -1.167 -1.848 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -11.782 -0.482 -0.212 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -13.129 -0.330 -1.365 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -11.421 0.365 -3.819 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -12.912 1.204 -3.330 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -11.410 2.127 -3.569 1.00 0.00 H new ATOM 224 N PRO A 15 -12.231 4.258 1.260 1.00 0.00 N ATOM 225 CA PRO A 15 -12.559 5.632 1.690 1.00 0.00 C ATOM 226 C PRO A 15 -11.375 6.305 2.403 1.00 0.00 C ATOM 227 O PRO A 15 -10.943 7.365 1.994 1.00 0.00 O ATOM 228 CB PRO A 15 -13.763 5.479 2.629 1.00 0.00 C ATOM 229 CG PRO A 15 -14.130 3.973 2.680 1.00 0.00 C ATOM 230 CD PRO A 15 -13.126 3.213 1.796 1.00 0.00 C ATOM 0 HA PRO A 15 -12.784 6.275 0.839 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -13.521 5.848 3.626 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -14.607 6.067 2.268 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -14.091 3.605 3.705 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -15.148 3.816 2.324 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -12.570 2.474 2.373 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -13.632 2.676 0.994 1.00 0.00 H new ATOM 238 N PRO A 16 -10.883 5.683 3.445 1.00 0.00 N ATOM 239 CA PRO A 16 -9.749 6.235 4.213 1.00 0.00 C ATOM 240 C PRO A 16 -8.517 6.361 3.312 1.00 0.00 C ATOM 241 O PRO A 16 -7.880 7.392 3.246 1.00 0.00 O ATOM 242 CB PRO A 16 -9.496 5.211 5.328 1.00 0.00 C ATOM 243 CG PRO A 16 -10.516 4.057 5.150 1.00 0.00 C ATOM 244 CD PRO A 16 -11.400 4.395 3.938 1.00 0.00 C ATOM 0 HA PRO A 16 -9.958 7.229 4.609 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -8.476 4.831 5.274 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -9.612 5.676 6.307 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -9.999 3.110 4.994 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -11.125 3.943 6.047 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -11.334 3.622 3.172 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -12.449 4.472 4.223 1.00 0.00 H new ATOM 252 N CYS A 17 -8.188 5.310 2.618 1.00 0.00 N ATOM 253 CA CYS A 17 -7.017 5.329 1.712 1.00 0.00 C ATOM 254 C CYS A 17 -7.329 6.224 0.506 1.00 0.00 C ATOM 255 O CYS A 17 -6.457 6.572 -0.267 1.00 0.00 O ATOM 256 CB CYS A 17 -6.773 3.897 1.235 1.00 0.00 C ATOM 257 SG CYS A 17 -5.220 3.232 1.909 1.00 0.00 S ATOM 0 H CYS A 17 -8.693 4.424 2.643 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.136 5.715 2.225 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -7.605 3.263 1.540 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -6.738 3.875 0.146 1.00 0.00 H new ATOM 262 N LYS A 18 -8.573 6.592 0.337 1.00 0.00 N ATOM 263 CA LYS A 18 -8.958 7.455 -0.818 1.00 0.00 C ATOM 264 C LYS A 18 -8.969 8.922 -0.377 1.00 0.00 C ATOM 265 O LYS A 18 -9.078 9.822 -1.186 1.00 0.00 O ATOM 266 CB LYS A 18 -10.354 7.041 -1.307 1.00 0.00 C ATOM 267 CG LYS A 18 -10.986 8.156 -2.143 1.00 0.00 C ATOM 268 CD LYS A 18 -12.327 7.670 -2.699 1.00 0.00 C ATOM 269 CE LYS A 18 -13.158 7.052 -1.572 1.00 0.00 C ATOM 270 NZ LYS A 18 -13.441 8.087 -0.538 1.00 0.00 N ATOM 0 H LYS A 18 -9.342 6.330 0.953 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.240 7.335 -1.629 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.281 6.130 -1.902 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -10.992 6.814 -0.453 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -11.133 9.046 -1.532 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -10.320 8.437 -2.959 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -12.868 8.502 -3.149 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -12.160 6.935 -3.486 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -14.092 6.655 -1.970 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -12.620 6.215 -1.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -14.288 7.816 0.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -12.629 8.164 0.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -13.604 9.004 -1.000 1.00 0.00 H new ATOM 284 N ALA A 19 -8.854 9.169 0.899 1.00 0.00 N ATOM 285 CA ALA A 19 -8.854 10.577 1.386 1.00 0.00 C ATOM 286 C ALA A 19 -7.441 11.154 1.282 1.00 0.00 C ATOM 287 O ALA A 19 -7.150 12.205 1.816 1.00 0.00 O ATOM 288 CB ALA A 19 -9.310 10.611 2.846 1.00 0.00 C ATOM 0 H ALA A 19 -8.760 8.458 1.624 1.00 0.00 H new ATOM 0 HA ALA A 19 -9.535 11.171 0.777 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -9.310 11.641 3.203 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -10.317 10.200 2.922 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.628 10.016 3.454 1.00 0.00 H new ATOM 294 N GLN A 20 -6.559 10.472 0.601 1.00 0.00 N ATOM 295 CA GLN A 20 -5.165 10.983 0.468 1.00 0.00 C ATOM 296 C GLN A 20 -4.837 11.212 -1.009 1.00 0.00 C ATOM 297 O GLN A 20 -4.471 12.300 -1.411 1.00 0.00 O ATOM 298 CB GLN A 20 -4.192 9.955 1.051 1.00 0.00 C ATOM 299 CG GLN A 20 -2.791 10.564 1.128 1.00 0.00 C ATOM 300 CD GLN A 20 -2.624 11.294 2.463 1.00 0.00 C ATOM 301 OE1 GLN A 20 -3.463 12.086 2.844 1.00 0.00 O ATOM 302 NE2 GLN A 20 -1.569 11.058 3.194 1.00 0.00 N ATOM 0 H GLN A 20 -6.744 9.585 0.132 1.00 0.00 H new ATOM 0 HA GLN A 20 -5.072 11.925 1.008 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -4.522 9.649 2.044 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -4.177 9.060 0.430 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -2.037 9.782 1.032 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -2.638 11.257 0.301 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -0.865 10.393 2.874 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -1.448 11.538 4.086 1.00 0.00 H new ATOM 311 N PHE A 21 -4.961 10.198 -1.820 1.00 0.00 N ATOM 312 CA PHE A 21 -4.653 10.360 -3.269 1.00 0.00 C ATOM 313 C PHE A 21 -5.893 10.898 -3.976 1.00 0.00 C ATOM 314 O PHE A 21 -5.915 12.006 -4.476 1.00 0.00 O ATOM 315 CB PHE A 21 -4.312 8.996 -3.870 1.00 0.00 C ATOM 316 CG PHE A 21 -3.436 8.222 -2.920 1.00 0.00 C ATOM 317 CD1 PHE A 21 -4.026 7.412 -1.945 1.00 0.00 C ATOM 318 CD2 PHE A 21 -2.044 8.308 -3.012 1.00 0.00 C ATOM 319 CE1 PHE A 21 -3.226 6.688 -1.060 1.00 0.00 C ATOM 320 CE2 PHE A 21 -1.241 7.582 -2.125 1.00 0.00 C ATOM 321 CZ PHE A 21 -1.831 6.772 -1.149 1.00 0.00 C ATOM 0 H PHE A 21 -5.262 9.264 -1.542 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.813 11.044 -3.391 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -5.227 8.438 -4.071 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -3.802 9.127 -4.824 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -5.102 7.347 -1.877 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.589 8.933 -3.766 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -3.683 6.063 -0.307 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -0.165 7.647 -2.194 1.00 0.00 H new ATOM 0 HZ PHE A 21 -1.211 6.212 -0.465 1.00 0.00 H new ATOM 331 N GLY A 22 -6.926 10.106 -4.017 1.00 0.00 N ATOM 332 CA GLY A 22 -8.185 10.529 -4.685 1.00 0.00 C ATOM 333 C GLY A 22 -9.078 9.301 -4.855 1.00 0.00 C ATOM 334 O GLY A 22 -8.780 8.235 -4.352 1.00 0.00 O ATOM 0 H GLY A 22 -6.951 9.171 -3.610 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -8.693 11.288 -4.090 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.968 10.977 -5.655 1.00 0.00 H new ATOM 338 N GLN A 23 -10.166 9.430 -5.559 1.00 0.00 N ATOM 339 CA GLN A 23 -11.061 8.255 -5.751 1.00 0.00 C ATOM 340 C GLN A 23 -10.378 7.235 -6.664 1.00 0.00 C ATOM 341 O GLN A 23 -10.886 6.154 -6.891 1.00 0.00 O ATOM 342 CB GLN A 23 -12.376 8.711 -6.387 1.00 0.00 C ATOM 343 CG GLN A 23 -13.484 7.713 -6.041 1.00 0.00 C ATOM 344 CD GLN A 23 -14.789 8.145 -6.712 1.00 0.00 C ATOM 345 OE1 GLN A 23 -15.359 9.159 -6.361 1.00 0.00 O ATOM 346 NE2 GLN A 23 -15.290 7.413 -7.669 1.00 0.00 N ATOM 0 H GLN A 23 -10.474 10.293 -6.008 1.00 0.00 H new ATOM 0 HA GLN A 23 -11.267 7.795 -4.784 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -12.641 9.705 -6.026 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -12.263 8.784 -7.469 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -13.205 6.714 -6.375 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -13.618 7.662 -4.960 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -14.812 6.562 -7.964 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -16.160 7.692 -8.122 1.00 0.00 H new ATOM 355 N SER A 24 -9.230 7.565 -7.192 1.00 0.00 N ATOM 356 CA SER A 24 -8.521 6.614 -8.088 1.00 0.00 C ATOM 357 C SER A 24 -7.548 5.759 -7.271 1.00 0.00 C ATOM 358 O SER A 24 -7.151 4.689 -7.686 1.00 0.00 O ATOM 359 CB SER A 24 -7.746 7.401 -9.143 1.00 0.00 C ATOM 360 OG SER A 24 -7.065 8.481 -8.519 1.00 0.00 O ATOM 0 H SER A 24 -8.754 8.454 -7.040 1.00 0.00 H new ATOM 0 HA SER A 24 -9.248 5.963 -8.574 1.00 0.00 H new ATOM 0 HB2 SER A 24 -7.033 6.749 -9.648 1.00 0.00 H new ATOM 0 HB3 SER A 24 -8.428 7.778 -9.905 1.00 0.00 H new ATOM 0 HG SER A 24 -6.566 8.986 -9.194 1.00 0.00 H new ATOM 366 N ALA A 25 -7.156 6.222 -6.114 1.00 0.00 N ATOM 367 CA ALA A 25 -6.207 5.432 -5.280 1.00 0.00 C ATOM 368 C ALA A 25 -6.847 4.097 -4.902 1.00 0.00 C ATOM 369 O ALA A 25 -7.988 4.038 -4.488 1.00 0.00 O ATOM 370 CB ALA A 25 -5.874 6.212 -4.007 1.00 0.00 C ATOM 0 H ALA A 25 -7.452 7.111 -5.712 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.294 5.251 -5.847 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -5.180 5.634 -3.397 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -5.416 7.165 -4.273 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -6.788 6.394 -3.442 1.00 0.00 H new ATOM 376 N GLY A 26 -6.120 3.022 -5.036 1.00 0.00 N ATOM 377 CA GLY A 26 -6.685 1.690 -4.678 1.00 0.00 C ATOM 378 C GLY A 26 -6.058 1.219 -3.366 1.00 0.00 C ATOM 379 O GLY A 26 -4.858 1.238 -3.205 1.00 0.00 O ATOM 0 H GLY A 26 -5.159 3.008 -5.378 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.768 1.756 -4.575 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.483 0.970 -5.471 1.00 0.00 H new ATOM 383 N ALA A 27 -6.855 0.806 -2.421 1.00 0.00 N ATOM 384 CA ALA A 27 -6.284 0.347 -1.123 1.00 0.00 C ATOM 385 C ALA A 27 -6.943 -0.969 -0.701 1.00 0.00 C ATOM 386 O ALA A 27 -8.102 -1.209 -0.970 1.00 0.00 O ATOM 387 CB ALA A 27 -6.535 1.415 -0.059 1.00 0.00 C ATOM 0 H ALA A 27 -7.872 0.766 -2.490 1.00 0.00 H new ATOM 0 HA ALA A 27 -5.212 0.186 -1.234 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -6.119 1.085 0.893 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -6.057 2.347 -0.360 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -7.608 1.575 0.049 1.00 0.00 H new ATOM 393 N LYS A 28 -6.208 -1.825 -0.041 1.00 0.00 N ATOM 394 CA LYS A 28 -6.785 -3.128 0.399 1.00 0.00 C ATOM 395 C LYS A 28 -6.502 -3.342 1.889 1.00 0.00 C ATOM 396 O LYS A 28 -5.956 -2.488 2.556 1.00 0.00 O ATOM 397 CB LYS A 28 -6.146 -4.261 -0.400 1.00 0.00 C ATOM 398 CG LYS A 28 -6.811 -4.363 -1.772 1.00 0.00 C ATOM 399 CD LYS A 28 -6.420 -5.687 -2.431 1.00 0.00 C ATOM 400 CE LYS A 28 -7.331 -5.951 -3.631 1.00 0.00 C ATOM 401 NZ LYS A 28 -6.526 -6.510 -4.752 1.00 0.00 N ATOM 0 H LYS A 28 -5.231 -1.677 0.212 1.00 0.00 H new ATOM 0 HA LYS A 28 -7.862 -3.119 0.231 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -5.077 -4.080 -0.516 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -6.253 -5.203 0.138 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -7.894 -4.302 -1.668 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -6.503 -3.527 -2.400 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -5.379 -5.651 -2.753 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -6.504 -6.502 -1.712 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -8.122 -6.648 -3.354 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -7.816 -5.026 -3.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -7.145 -6.690 -5.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -5.787 -5.830 -5.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -6.083 -7.401 -4.451 1.00 0.00 H new ATOM 415 N CYS A 29 -6.875 -4.477 2.420 1.00 0.00 N ATOM 416 CA CYS A 29 -6.636 -4.746 3.858 1.00 0.00 C ATOM 417 C CYS A 29 -6.450 -6.239 4.105 1.00 0.00 C ATOM 418 O CYS A 29 -7.319 -7.044 3.832 1.00 0.00 O ATOM 419 CB CYS A 29 -7.826 -4.209 4.667 1.00 0.00 C ATOM 420 SG CYS A 29 -8.097 -5.149 6.198 1.00 0.00 S ATOM 0 H CYS A 29 -7.337 -5.230 1.911 1.00 0.00 H new ATOM 0 HA CYS A 29 -5.722 -4.243 4.174 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -7.653 -3.161 4.912 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -8.727 -4.248 4.054 1.00 0.00 H new ATOM 425 N MET A 30 -5.341 -6.600 4.679 1.00 0.00 N ATOM 426 CA MET A 30 -5.116 -8.024 5.016 1.00 0.00 C ATOM 427 C MET A 30 -5.745 -8.237 6.385 1.00 0.00 C ATOM 428 O MET A 30 -5.164 -7.869 7.385 1.00 0.00 O ATOM 429 CB MET A 30 -3.615 -8.320 5.075 1.00 0.00 C ATOM 430 CG MET A 30 -2.977 -8.003 3.721 1.00 0.00 C ATOM 431 SD MET A 30 -1.189 -8.260 3.824 1.00 0.00 S ATOM 432 CE MET A 30 -1.237 -10.013 4.269 1.00 0.00 C ATOM 0 H MET A 30 -4.581 -5.968 4.929 1.00 0.00 H new ATOM 0 HA MET A 30 -5.553 -8.686 4.268 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.147 -7.723 5.858 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.450 -9.367 5.330 1.00 0.00 H new ATOM 0 HG2 MET A 30 -3.403 -8.642 2.947 1.00 0.00 H new ATOM 0 HG3 MET A 30 -3.192 -6.973 3.438 1.00 0.00 H new ATOM 0 HE1 MET A 30 -0.330 -10.503 3.915 1.00 0.00 H new ATOM 0 HE2 MET A 30 -1.304 -10.112 5.352 1.00 0.00 H new ATOM 0 HE3 MET A 30 -2.106 -10.482 3.808 1.00 0.00 H new ATOM 442 N ASN A 31 -6.939 -8.790 6.415 1.00 0.00 N ATOM 443 CA ASN A 31 -7.695 -9.005 7.700 1.00 0.00 C ATOM 444 C ASN A 31 -6.951 -8.404 8.897 1.00 0.00 C ATOM 445 O ASN A 31 -6.495 -9.110 9.774 1.00 0.00 O ATOM 446 CB ASN A 31 -7.874 -10.508 7.926 1.00 0.00 C ATOM 447 CG ASN A 31 -9.088 -11.003 7.138 1.00 0.00 C ATOM 448 OD1 ASN A 31 -9.078 -11.007 5.924 1.00 0.00 O ATOM 449 ND2 ASN A 31 -10.141 -11.426 7.784 1.00 0.00 N ATOM 0 H ASN A 31 -7.434 -9.109 5.582 1.00 0.00 H new ATOM 0 HA ASN A 31 -8.662 -8.508 7.616 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -6.979 -11.043 7.609 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -8.009 -10.713 8.988 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -10.955 -11.760 7.269 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -10.149 -11.423 8.804 1.00 0.00 H new ATOM 456 N GLY A 32 -6.822 -7.097 8.936 1.00 0.00 N ATOM 457 CA GLY A 32 -6.106 -6.463 10.071 1.00 0.00 C ATOM 458 C GLY A 32 -5.867 -4.965 9.818 1.00 0.00 C ATOM 459 O GLY A 32 -6.066 -4.151 10.698 1.00 0.00 O ATOM 0 H GLY A 32 -7.182 -6.453 8.232 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -6.685 -6.591 10.985 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -5.151 -6.964 10.226 1.00 0.00 H new ATOM 463 N LYS A 33 -5.431 -4.580 8.640 1.00 0.00 N ATOM 464 CA LYS A 33 -5.180 -3.130 8.392 1.00 0.00 C ATOM 465 C LYS A 33 -5.334 -2.828 6.904 1.00 0.00 C ATOM 466 O LYS A 33 -5.271 -3.712 6.074 1.00 0.00 O ATOM 467 CB LYS A 33 -3.770 -2.762 8.849 1.00 0.00 C ATOM 468 CG LYS A 33 -3.736 -2.687 10.378 1.00 0.00 C ATOM 469 CD LYS A 33 -2.468 -1.958 10.824 1.00 0.00 C ATOM 470 CE LYS A 33 -1.568 -2.922 11.598 1.00 0.00 C ATOM 471 NZ LYS A 33 -1.849 -2.802 13.056 1.00 0.00 N ATOM 0 H LYS A 33 -5.242 -5.200 7.852 1.00 0.00 H new ATOM 0 HA LYS A 33 -5.903 -2.541 8.956 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -3.055 -3.504 8.494 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.475 -1.804 8.420 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -4.618 -2.164 10.747 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -3.760 -3.691 10.803 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.937 -1.566 9.956 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -2.728 -1.105 11.451 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -1.743 -3.945 11.266 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -0.520 -2.697 11.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -1.237 -3.458 13.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -1.661 -1.827 13.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -2.846 -3.037 13.238 1.00 0.00 H new ATOM 485 N CYS A 34 -5.547 -1.589 6.567 1.00 0.00 N ATOM 486 CA CYS A 34 -5.726 -1.224 5.136 1.00 0.00 C ATOM 487 C CYS A 34 -4.372 -0.940 4.490 1.00 0.00 C ATOM 488 O CYS A 34 -3.337 -1.021 5.122 1.00 0.00 O ATOM 489 CB CYS A 34 -6.595 0.021 5.045 1.00 0.00 C ATOM 490 SG CYS A 34 -8.141 -0.261 5.942 1.00 0.00 S ATOM 0 H CYS A 34 -5.605 -0.810 7.223 1.00 0.00 H new ATOM 0 HA CYS A 34 -6.202 -2.053 4.613 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -6.068 0.878 5.466 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -6.804 0.257 4.002 1.00 0.00 H new ATOM 495 N LYS A 35 -4.374 -0.613 3.227 1.00 0.00 N ATOM 496 CA LYS A 35 -3.096 -0.328 2.523 1.00 0.00 C ATOM 497 C LYS A 35 -3.352 0.674 1.401 1.00 0.00 C ATOM 498 O LYS A 35 -4.232 0.494 0.586 1.00 0.00 O ATOM 499 CB LYS A 35 -2.543 -1.622 1.927 1.00 0.00 C ATOM 500 CG LYS A 35 -1.176 -1.346 1.295 1.00 0.00 C ATOM 501 CD LYS A 35 -0.137 -2.299 1.886 1.00 0.00 C ATOM 502 CE LYS A 35 -0.644 -3.739 1.781 1.00 0.00 C ATOM 503 NZ LYS A 35 0.504 -4.681 1.909 1.00 0.00 N ATOM 0 H LYS A 35 -5.212 -0.531 2.651 1.00 0.00 H new ATOM 0 HA LYS A 35 -2.375 0.085 3.229 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -2.451 -2.382 2.702 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -3.231 -2.013 1.177 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.231 -1.476 0.214 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -0.882 -0.312 1.477 1.00 0.00 H new ATOM 0 HD2 LYS A 35 0.809 -2.196 1.355 1.00 0.00 H new ATOM 0 HD3 LYS A 35 0.053 -2.045 2.929 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.378 -3.935 2.563 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -1.147 -3.890 0.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 0.165 -5.594 2.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 0.943 -4.822 0.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 1.206 -4.285 2.566 1.00 0.00 H new ATOM 517 N CYS A 36 -2.590 1.727 1.349 1.00 0.00 N ATOM 518 CA CYS A 36 -2.793 2.736 0.271 1.00 0.00 C ATOM 519 C CYS A 36 -1.845 2.461 -0.900 1.00 0.00 C ATOM 520 O CYS A 36 -0.638 2.482 -0.755 1.00 0.00 O ATOM 521 CB CYS A 36 -2.510 4.141 0.812 1.00 0.00 C ATOM 522 SG CYS A 36 -3.895 4.753 1.817 1.00 0.00 S ATOM 0 H CYS A 36 -1.836 1.935 2.004 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.826 2.669 -0.072 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.601 4.125 1.413 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.331 4.824 -0.019 1.00 0.00 H new ATOM 527 N TYR A 37 -2.386 2.222 -2.063 1.00 0.00 N ATOM 528 CA TYR A 37 -1.541 1.968 -3.253 1.00 0.00 C ATOM 529 C TYR A 37 -1.754 3.099 -4.267 1.00 0.00 C ATOM 530 O TYR A 37 -2.672 3.049 -5.063 1.00 0.00 O ATOM 531 CB TYR A 37 -1.952 0.641 -3.887 1.00 0.00 C ATOM 532 CG TYR A 37 -1.405 -0.512 -3.082 1.00 0.00 C ATOM 533 CD1 TYR A 37 -0.026 -0.626 -2.867 1.00 0.00 C ATOM 534 CD2 TYR A 37 -2.276 -1.474 -2.556 1.00 0.00 C ATOM 535 CE1 TYR A 37 0.482 -1.700 -2.126 1.00 0.00 C ATOM 536 CE2 TYR A 37 -1.769 -2.549 -1.818 1.00 0.00 C ATOM 537 CZ TYR A 37 -0.390 -2.663 -1.602 1.00 0.00 C ATOM 538 OH TYR A 37 0.110 -3.723 -0.874 1.00 0.00 O ATOM 0 H TYR A 37 -3.391 2.193 -2.237 1.00 0.00 H new ATOM 0 HA TYR A 37 -0.492 1.925 -2.960 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -3.039 0.575 -3.938 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -1.581 0.588 -4.910 1.00 0.00 H new ATOM 0 HD1 TYR A 37 0.646 0.115 -3.273 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -3.340 -1.386 -2.720 1.00 0.00 H new ATOM 0 HE1 TYR A 37 1.545 -1.786 -1.959 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -2.442 -3.291 -1.415 1.00 0.00 H new ATOM 0 HH TYR A 37 1.036 -3.534 -0.615 1.00 0.00 H new ATOM 548 N PRO A 38 -0.901 4.091 -4.203 1.00 0.00 N ATOM 549 CA PRO A 38 -0.978 5.253 -5.107 1.00 0.00 C ATOM 550 C PRO A 38 -0.806 4.800 -6.560 1.00 0.00 C ATOM 551 O PRO A 38 -0.010 3.932 -6.859 1.00 0.00 O ATOM 552 CB PRO A 38 0.184 6.161 -4.682 1.00 0.00 C ATOM 553 CG PRO A 38 0.926 5.461 -3.513 1.00 0.00 C ATOM 554 CD PRO A 38 0.203 4.135 -3.228 1.00 0.00 C ATOM 0 HA PRO A 38 -1.938 5.766 -5.046 1.00 0.00 H new ATOM 0 HB2 PRO A 38 0.862 6.331 -5.518 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -0.188 7.137 -4.369 1.00 0.00 H new ATOM 0 HG2 PRO A 38 1.968 5.280 -3.776 1.00 0.00 H new ATOM 0 HG3 PRO A 38 0.926 6.095 -2.626 1.00 0.00 H new ATOM 0 HD2 PRO A 38 0.874 3.284 -3.351 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -0.171 4.100 -2.205 1.00 0.00 H new ATOM 562 N HIS A 39 -1.546 5.381 -7.465 1.00 0.00 N ATOM 563 CA HIS A 39 -1.422 4.980 -8.895 1.00 0.00 C ATOM 564 C HIS A 39 -1.449 6.228 -9.779 1.00 0.00 C ATOM 565 O HIS A 39 -2.287 7.082 -9.539 1.00 0.00 O ATOM 566 CB HIS A 39 -2.590 4.064 -9.270 1.00 0.00 C ATOM 567 CG HIS A 39 -2.317 3.423 -10.603 1.00 0.00 C ATOM 568 ND1 HIS A 39 -3.263 2.649 -11.258 1.00 0.00 N ATOM 569 CD2 HIS A 39 -1.212 3.432 -11.416 1.00 0.00 C ATOM 570 CE1 HIS A 39 -2.713 2.227 -12.411 1.00 0.00 C ATOM 571 NE2 HIS A 39 -1.463 2.676 -12.557 1.00 0.00 N ATOM 572 OXT HIS A 39 -0.634 6.308 -10.682 1.00 0.00 O ATOM 0 H HIS A 39 -2.229 6.114 -7.276 1.00 0.00 H new ATOM 0 HA HIS A 39 -0.481 4.450 -9.044 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -2.725 3.298 -8.507 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -3.516 4.637 -9.313 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -0.287 3.948 -11.203 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -3.220 1.602 -13.131 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -0.829 2.502 -13.337 1.00 0.00 H new