USER MOD reduce.3.24.130724 H: found=0, std=0, add=272, rem=0, adj=5 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 Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot -21:sc= 0.242 USER MOD Single : A 9 SER OG : rot 180:sc= -0.16 USER MOD Single : A 11 LYS NZ :NH3+ 167:sc= -0.812 (180deg=-1.54) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 GLN : amide:sc= -2.53! C(o=-2.5!,f=-6.7!) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=-0.0014) USER MOD Single : A 24 SER OG : rot 180:sc= 0.00612 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= -0.732 X(o=-0.73,f=-0.67) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 36 N ILE A 3 -0.637 1.458 5.489 1.00 0.00 N ATOM 37 CA ILE A 3 -1.399 2.464 6.267 1.00 0.00 C ATOM 38 C ILE A 3 -1.514 1.977 7.718 1.00 0.00 C ATOM 39 O ILE A 3 -1.437 0.796 7.994 1.00 0.00 O ATOM 40 CB ILE A 3 -2.797 2.689 5.627 1.00 0.00 C ATOM 41 CG1 ILE A 3 -3.917 2.560 6.667 1.00 0.00 C ATOM 42 CG2 ILE A 3 -3.046 1.667 4.515 1.00 0.00 C ATOM 43 CD1 ILE A 3 -5.163 3.295 6.168 1.00 0.00 C ATOM 0 HA ILE A 3 -0.880 3.423 6.257 1.00 0.00 H new ATOM 0 HB ILE A 3 -2.805 3.699 5.218 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -4.147 1.509 6.841 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -3.593 2.977 7.620 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -4.029 1.838 4.077 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -2.282 1.774 3.745 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -3.004 0.660 4.930 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -5.959 3.204 6.907 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -4.928 4.348 6.016 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -5.491 2.857 5.225 1.00 0.00 H new ATOM 55 N ASN A 4 -1.694 2.878 8.644 1.00 0.00 N ATOM 56 CA ASN A 4 -1.811 2.467 10.070 1.00 0.00 C ATOM 57 C ASN A 4 -3.274 2.552 10.510 1.00 0.00 C ATOM 58 O ASN A 4 -3.697 3.524 11.105 1.00 0.00 O ATOM 59 CB ASN A 4 -0.962 3.399 10.935 1.00 0.00 C ATOM 60 CG ASN A 4 0.496 2.942 10.900 1.00 0.00 C ATOM 61 OD1 ASN A 4 1.325 3.560 10.262 1.00 0.00 O ATOM 62 ND2 ASN A 4 0.849 1.876 11.564 1.00 0.00 N ATOM 0 H ASN A 4 -1.765 3.881 8.474 1.00 0.00 H new ATOM 0 HA ASN A 4 -1.460 1.441 10.184 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -1.042 4.423 10.571 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -1.330 3.396 11.961 1.00 0.00 H new ATOM 0 HD21 ASN A 4 1.820 1.563 11.547 1.00 0.00 H new ATOM 0 HD22 ASN A 4 0.154 1.356 12.100 1.00 0.00 H new ATOM 69 N VAL A 5 -4.050 1.541 10.224 1.00 0.00 N ATOM 70 CA VAL A 5 -5.486 1.568 10.629 1.00 0.00 C ATOM 71 C VAL A 5 -6.037 0.141 10.661 1.00 0.00 C ATOM 72 O VAL A 5 -5.626 -0.712 9.898 1.00 0.00 O ATOM 73 CB VAL A 5 -6.285 2.393 9.618 1.00 0.00 C ATOM 74 CG1 VAL A 5 -7.758 2.420 10.032 1.00 0.00 C ATOM 75 CG2 VAL A 5 -5.741 3.824 9.580 1.00 0.00 C ATOM 0 H VAL A 5 -3.753 0.700 9.729 1.00 0.00 H new ATOM 0 HA VAL A 5 -5.573 2.015 11.619 1.00 0.00 H new ATOM 0 HB VAL A 5 -6.192 1.943 8.630 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -8.328 3.008 9.312 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -8.147 1.402 10.059 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -7.850 2.869 11.021 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -6.311 4.411 8.860 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -5.833 4.274 10.568 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -4.692 3.807 9.285 1.00 0.00 H new ATOM 85 N LYS A 6 -6.970 -0.124 11.534 1.00 0.00 N ATOM 86 CA LYS A 6 -7.553 -1.486 11.615 1.00 0.00 C ATOM 87 C LYS A 6 -8.674 -1.612 10.581 1.00 0.00 C ATOM 88 O LYS A 6 -9.205 -0.626 10.110 1.00 0.00 O ATOM 89 CB LYS A 6 -8.114 -1.704 13.017 1.00 0.00 C ATOM 90 CG LYS A 6 -9.238 -0.701 13.284 1.00 0.00 C ATOM 91 CD LYS A 6 -9.507 -0.624 14.788 1.00 0.00 C ATOM 92 CE LYS A 6 -11.016 -0.548 15.034 1.00 0.00 C ATOM 93 NZ LYS A 6 -11.546 -1.915 15.296 1.00 0.00 N ATOM 0 H LYS A 6 -7.353 0.550 12.197 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.788 -2.235 11.411 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -8.491 -2.722 13.114 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.324 -1.585 13.758 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -8.961 0.282 12.903 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -10.143 -1.004 12.757 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -9.090 -1.498 15.288 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -9.014 0.251 15.212 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -11.224 0.103 15.883 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -11.515 -0.113 14.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -12.571 -1.864 15.463 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -11.359 -2.523 14.473 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -11.078 -2.314 16.135 1.00 0.00 H new ATOM 107 N CYS A 7 -9.027 -2.811 10.204 1.00 0.00 N ATOM 108 CA CYS A 7 -10.097 -2.973 9.181 1.00 0.00 C ATOM 109 C CYS A 7 -10.768 -4.333 9.291 1.00 0.00 C ATOM 110 O CYS A 7 -10.178 -5.310 9.709 1.00 0.00 O ATOM 111 CB CYS A 7 -9.469 -2.896 7.795 1.00 0.00 C ATOM 112 SG CYS A 7 -7.953 -3.883 7.807 1.00 0.00 S ATOM 0 H CYS A 7 -8.624 -3.679 10.557 1.00 0.00 H new ATOM 0 HA CYS A 7 -10.834 -2.187 9.342 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -10.162 -3.272 7.042 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -9.247 -1.861 7.535 1.00 0.00 H new ATOM 117 N THR A 8 -11.983 -4.403 8.845 1.00 0.00 N ATOM 118 CA THR A 8 -12.707 -5.693 8.827 1.00 0.00 C ATOM 119 C THR A 8 -12.933 -6.061 7.358 1.00 0.00 C ATOM 120 O THR A 8 -13.366 -7.149 7.031 1.00 0.00 O ATOM 121 CB THR A 8 -14.050 -5.551 9.546 1.00 0.00 C ATOM 122 OG1 THR A 8 -14.741 -6.791 9.505 1.00 0.00 O ATOM 123 CG2 THR A 8 -14.889 -4.473 8.857 1.00 0.00 C ATOM 0 H THR A 8 -12.513 -3.608 8.487 1.00 0.00 H new ATOM 0 HA THR A 8 -12.134 -6.467 9.337 1.00 0.00 H new ATOM 0 HB THR A 8 -13.878 -5.265 10.584 1.00 0.00 H new ATOM 0 HG1 THR A 8 -14.394 -7.334 8.767 1.00 0.00 H new ATOM 0 HG21 THR A 8 -15.845 -4.373 9.370 1.00 0.00 H new ATOM 0 HG22 THR A 8 -14.358 -3.522 8.891 1.00 0.00 H new ATOM 0 HG23 THR A 8 -15.062 -4.755 7.819 1.00 0.00 H new ATOM 131 N SER A 9 -12.628 -5.144 6.471 1.00 0.00 N ATOM 132 CA SER A 9 -12.802 -5.399 5.015 1.00 0.00 C ATOM 133 C SER A 9 -12.094 -4.282 4.242 1.00 0.00 C ATOM 134 O SER A 9 -12.222 -3.125 4.591 1.00 0.00 O ATOM 135 CB SER A 9 -14.290 -5.398 4.666 1.00 0.00 C ATOM 136 OG SER A 9 -14.863 -4.158 5.061 1.00 0.00 O ATOM 0 H SER A 9 -12.262 -4.220 6.702 1.00 0.00 H new ATOM 0 HA SER A 9 -12.378 -6.368 4.751 1.00 0.00 H new ATOM 0 HB2 SER A 9 -14.424 -5.549 3.595 1.00 0.00 H new ATOM 0 HB3 SER A 9 -14.794 -6.222 5.170 1.00 0.00 H new ATOM 0 HG SER A 9 -15.817 -4.153 4.837 1.00 0.00 H new ATOM 142 N PRO A 10 -11.375 -4.647 3.215 1.00 0.00 N ATOM 143 CA PRO A 10 -10.653 -3.665 2.393 1.00 0.00 C ATOM 144 C PRO A 10 -11.643 -2.672 1.780 1.00 0.00 C ATOM 145 O PRO A 10 -11.264 -1.630 1.282 1.00 0.00 O ATOM 146 CB PRO A 10 -9.959 -4.494 1.308 1.00 0.00 C ATOM 147 CG PRO A 10 -10.292 -5.983 1.570 1.00 0.00 C ATOM 148 CD PRO A 10 -11.221 -6.048 2.793 1.00 0.00 C ATOM 0 HA PRO A 10 -9.936 -3.079 2.968 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -10.303 -4.193 0.318 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -8.881 -4.333 1.334 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -10.775 -6.425 0.699 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -9.380 -6.552 1.752 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -12.183 -6.493 2.538 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.789 -6.656 3.588 1.00 0.00 H new ATOM 156 N LYS A 11 -12.911 -2.981 1.821 1.00 0.00 N ATOM 157 CA LYS A 11 -13.921 -2.047 1.250 1.00 0.00 C ATOM 158 C LYS A 11 -13.915 -0.754 2.063 1.00 0.00 C ATOM 159 O LYS A 11 -14.059 0.329 1.530 1.00 0.00 O ATOM 160 CB LYS A 11 -15.309 -2.687 1.317 1.00 0.00 C ATOM 161 CG LYS A 11 -16.231 -2.011 0.300 1.00 0.00 C ATOM 162 CD LYS A 11 -17.690 -2.307 0.655 1.00 0.00 C ATOM 163 CE LYS A 11 -18.184 -3.497 -0.168 1.00 0.00 C ATOM 164 NZ LYS A 11 -17.238 -4.638 -0.006 1.00 0.00 N ATOM 0 H LYS A 11 -13.290 -3.838 2.224 1.00 0.00 H new ATOM 0 HA LYS A 11 -13.677 -1.831 0.210 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -15.240 -3.755 1.108 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -15.720 -2.585 2.321 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -16.058 -0.935 0.296 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -16.010 -2.373 -0.704 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -17.779 -2.525 1.719 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -18.309 -1.432 0.456 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -19.182 -3.789 0.158 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -18.260 -3.220 -1.219 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -17.674 -5.506 -0.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -16.362 -4.440 -0.530 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -17.017 -4.765 1.002 1.00 0.00 H new ATOM 178 N GLN A 12 -13.742 -0.858 3.352 1.00 0.00 N ATOM 179 CA GLN A 12 -13.716 0.358 4.205 1.00 0.00 C ATOM 180 C GLN A 12 -12.331 1.000 4.128 1.00 0.00 C ATOM 181 O GLN A 12 -12.094 2.055 4.679 1.00 0.00 O ATOM 182 CB GLN A 12 -14.007 -0.038 5.652 1.00 0.00 C ATOM 183 CG GLN A 12 -15.362 -0.744 5.729 1.00 0.00 C ATOM 184 CD GLN A 12 -16.050 -0.383 7.045 1.00 0.00 C ATOM 185 OE1 GLN A 12 -17.131 0.173 7.047 1.00 0.00 O ATOM 186 NE2 GLN A 12 -15.466 -0.677 8.175 1.00 0.00 N ATOM 0 H GLN A 12 -13.617 -1.739 3.851 1.00 0.00 H new ATOM 0 HA GLN A 12 -14.468 1.066 3.858 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -13.221 -0.695 6.025 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -14.010 0.847 6.288 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -15.987 -0.448 4.886 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -15.226 -1.823 5.661 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -14.559 -1.144 8.174 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -15.917 -0.440 9.059 1.00 0.00 H new ATOM 195 N CYS A 13 -11.414 0.362 3.456 1.00 0.00 N ATOM 196 CA CYS A 13 -10.041 0.916 3.346 1.00 0.00 C ATOM 197 C CYS A 13 -9.953 1.860 2.146 1.00 0.00 C ATOM 198 O CYS A 13 -9.184 2.800 2.137 1.00 0.00 O ATOM 199 CB CYS A 13 -9.070 -0.243 3.152 1.00 0.00 C ATOM 200 SG CYS A 13 -9.133 -1.324 4.602 1.00 0.00 S ATOM 0 H CYS A 13 -11.560 -0.526 2.976 1.00 0.00 H new ATOM 0 HA CYS A 13 -9.793 1.473 4.250 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -9.330 -0.804 2.254 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.058 0.135 3.010 1.00 0.00 H new ATOM 205 N LEU A 14 -10.726 1.608 1.129 1.00 0.00 N ATOM 206 CA LEU A 14 -10.694 2.458 -0.072 1.00 0.00 C ATOM 207 C LEU A 14 -11.269 3.859 0.191 1.00 0.00 C ATOM 208 O LEU A 14 -10.697 4.835 -0.245 1.00 0.00 O ATOM 209 CB LEU A 14 -11.499 1.760 -1.138 1.00 0.00 C ATOM 210 CG LEU A 14 -10.612 0.707 -1.777 1.00 0.00 C ATOM 211 CD1 LEU A 14 -10.986 -0.666 -1.234 1.00 0.00 C ATOM 212 CD2 LEU A 14 -10.808 0.745 -3.283 1.00 0.00 C ATOM 0 H LEU A 14 -11.388 0.833 1.087 1.00 0.00 H new ATOM 0 HA LEU A 14 -9.659 2.602 -0.383 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -12.387 1.299 -0.705 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -11.843 2.475 -1.886 1.00 0.00 H new ATOM 0 HG LEU A 14 -9.566 0.906 -1.544 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -10.350 -1.424 -1.692 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -10.847 -0.680 -0.153 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -12.029 -0.878 -1.468 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -10.175 -0.008 -3.751 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -11.852 0.539 -3.519 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -10.538 1.731 -3.660 1.00 0.00 H new ATOM 224 N PRO A 15 -12.390 3.930 0.877 1.00 0.00 N ATOM 225 CA PRO A 15 -13.031 5.226 1.166 1.00 0.00 C ATOM 226 C PRO A 15 -12.048 6.170 1.868 1.00 0.00 C ATOM 227 O PRO A 15 -11.849 7.284 1.422 1.00 0.00 O ATOM 228 CB PRO A 15 -14.229 4.886 2.063 1.00 0.00 C ATOM 229 CG PRO A 15 -14.321 3.340 2.149 1.00 0.00 C ATOM 230 CD PRO A 15 -13.099 2.756 1.419 1.00 0.00 C ATOM 0 HA PRO A 15 -13.347 5.744 0.261 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -14.100 5.318 3.055 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -15.148 5.303 1.650 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -14.336 3.015 3.189 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -15.245 2.986 1.691 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -12.464 2.190 2.100 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -13.401 2.074 0.624 1.00 0.00 H new ATOM 238 N PRO A 16 -11.451 5.704 2.935 1.00 0.00 N ATOM 239 CA PRO A 16 -10.473 6.508 3.687 1.00 0.00 C ATOM 240 C PRO A 16 -9.260 6.789 2.801 1.00 0.00 C ATOM 241 O PRO A 16 -8.789 7.904 2.701 1.00 0.00 O ATOM 242 CB PRO A 16 -10.070 5.628 4.876 1.00 0.00 C ATOM 243 CG PRO A 16 -10.825 4.282 4.742 1.00 0.00 C ATOM 244 CD PRO A 16 -11.694 4.355 3.477 1.00 0.00 C ATOM 0 HA PRO A 16 -10.876 7.468 4.010 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -8.993 5.463 4.882 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -10.323 6.117 5.817 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -10.120 3.454 4.674 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -11.444 4.102 5.621 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -11.415 3.583 2.759 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -12.748 4.206 3.711 1.00 0.00 H new ATOM 252 N CYS A 17 -8.758 5.774 2.153 1.00 0.00 N ATOM 253 CA CYS A 17 -7.579 5.959 1.262 1.00 0.00 C ATOM 254 C CYS A 17 -8.000 6.725 0.007 1.00 0.00 C ATOM 255 O CYS A 17 -7.177 7.120 -0.796 1.00 0.00 O ATOM 256 CB CYS A 17 -7.030 4.592 0.852 1.00 0.00 C ATOM 257 SG CYS A 17 -5.331 4.788 0.261 1.00 0.00 S ATOM 0 H CYS A 17 -9.116 4.820 2.203 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.811 6.520 1.794 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -7.056 3.907 1.699 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -7.652 4.156 0.070 1.00 0.00 H new ATOM 262 N LYS A 18 -9.275 6.939 -0.170 1.00 0.00 N ATOM 263 CA LYS A 18 -9.749 7.678 -1.375 1.00 0.00 C ATOM 264 C LYS A 18 -9.867 9.164 -1.035 1.00 0.00 C ATOM 265 O LYS A 18 -10.029 10.000 -1.902 1.00 0.00 O ATOM 266 CB LYS A 18 -11.113 7.129 -1.804 1.00 0.00 C ATOM 267 CG LYS A 18 -11.775 8.088 -2.793 1.00 0.00 C ATOM 268 CD LYS A 18 -12.615 7.292 -3.799 1.00 0.00 C ATOM 269 CE LYS A 18 -13.455 6.244 -3.063 1.00 0.00 C ATOM 270 NZ LYS A 18 -14.897 6.462 -3.370 1.00 0.00 N ATOM 0 H LYS A 18 -10.010 6.634 0.468 1.00 0.00 H new ATOM 0 HA LYS A 18 -9.041 7.550 -2.193 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.991 6.148 -2.262 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -11.752 6.996 -0.931 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -12.406 8.798 -2.259 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -11.015 8.668 -3.317 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -13.265 7.966 -4.357 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -11.964 6.805 -4.525 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -13.154 5.241 -3.367 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -13.286 6.315 -1.989 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -15.469 5.751 -2.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -15.178 7.414 -3.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -15.051 6.373 -4.395 1.00 0.00 H new ATOM 284 N ALA A 19 -9.776 9.498 0.223 1.00 0.00 N ATOM 285 CA ALA A 19 -9.870 10.928 0.625 1.00 0.00 C ATOM 286 C ALA A 19 -8.460 11.480 0.855 1.00 0.00 C ATOM 287 O ALA A 19 -8.283 12.622 1.230 1.00 0.00 O ATOM 288 CB ALA A 19 -10.680 11.038 1.919 1.00 0.00 C ATOM 0 H ALA A 19 -9.640 8.840 0.991 1.00 0.00 H new ATOM 0 HA ALA A 19 -10.362 11.501 -0.161 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -10.751 12.084 2.216 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -11.681 10.638 1.757 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -10.186 10.470 2.707 1.00 0.00 H new ATOM 294 N GLN A 20 -7.453 10.675 0.632 1.00 0.00 N ATOM 295 CA GLN A 20 -6.055 11.150 0.835 1.00 0.00 C ATOM 296 C GLN A 20 -5.401 11.399 -0.527 1.00 0.00 C ATOM 297 O GLN A 20 -4.954 12.491 -0.819 1.00 0.00 O ATOM 298 CB GLN A 20 -5.263 10.087 1.600 1.00 0.00 C ATOM 299 CG GLN A 20 -4.259 10.770 2.533 1.00 0.00 C ATOM 300 CD GLN A 20 -2.986 11.110 1.756 1.00 0.00 C ATOM 301 OE1 GLN A 20 -3.046 11.718 0.706 1.00 0.00 O ATOM 302 NE2 GLN A 20 -1.828 10.741 2.232 1.00 0.00 N ATOM 0 H GLN A 20 -7.541 9.709 0.318 1.00 0.00 H new ATOM 0 HA GLN A 20 -6.062 12.077 1.408 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -5.941 9.458 2.176 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -4.740 9.435 0.901 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -4.695 11.677 2.951 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -4.022 10.115 3.371 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -1.778 10.231 3.114 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -0.973 10.963 1.722 1.00 0.00 H new ATOM 311 N PHE A 21 -5.342 10.398 -1.366 1.00 0.00 N ATOM 312 CA PHE A 21 -4.721 10.588 -2.706 1.00 0.00 C ATOM 313 C PHE A 21 -5.776 11.152 -3.656 1.00 0.00 C ATOM 314 O PHE A 21 -5.693 12.276 -4.109 1.00 0.00 O ATOM 315 CB PHE A 21 -4.251 9.242 -3.260 1.00 0.00 C ATOM 316 CG PHE A 21 -3.573 8.430 -2.183 1.00 0.00 C ATOM 317 CD1 PHE A 21 -3.081 9.048 -1.028 1.00 0.00 C ATOM 318 CD2 PHE A 21 -3.445 7.047 -2.347 1.00 0.00 C ATOM 319 CE1 PHE A 21 -2.461 8.279 -0.036 1.00 0.00 C ATOM 320 CE2 PHE A 21 -2.826 6.279 -1.358 1.00 0.00 C ATOM 321 CZ PHE A 21 -2.334 6.894 -0.201 1.00 0.00 C ATOM 0 H PHE A 21 -5.697 9.460 -1.180 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.872 11.265 -2.617 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -5.102 8.689 -3.658 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -3.561 9.405 -4.088 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -3.179 10.116 -0.902 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -3.825 6.572 -3.239 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -2.081 8.754 0.856 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -2.727 5.211 -1.486 1.00 0.00 H new ATOM 0 HZ PHE A 21 -1.856 6.301 0.565 1.00 0.00 H new ATOM 331 N GLY A 22 -6.769 10.363 -3.955 1.00 0.00 N ATOM 332 CA GLY A 22 -7.850 10.815 -4.873 1.00 0.00 C ATOM 333 C GLY A 22 -8.910 9.718 -4.959 1.00 0.00 C ATOM 334 O GLY A 22 -9.037 8.897 -4.072 1.00 0.00 O ATOM 0 H GLY A 22 -6.879 9.414 -3.598 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -8.293 11.741 -4.507 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.443 11.025 -5.862 1.00 0.00 H new ATOM 338 N GLN A 23 -9.672 9.689 -6.015 1.00 0.00 N ATOM 339 CA GLN A 23 -10.717 8.635 -6.143 1.00 0.00 C ATOM 340 C GLN A 23 -10.131 7.416 -6.859 1.00 0.00 C ATOM 341 O GLN A 23 -10.831 6.472 -7.170 1.00 0.00 O ATOM 342 CB GLN A 23 -11.896 9.180 -6.949 1.00 0.00 C ATOM 343 CG GLN A 23 -13.153 8.370 -6.627 1.00 0.00 C ATOM 344 CD GLN A 23 -13.971 8.165 -7.905 1.00 0.00 C ATOM 345 OE1 GLN A 23 -13.567 7.437 -8.788 1.00 0.00 O ATOM 346 NE2 GLN A 23 -15.112 8.783 -8.038 1.00 0.00 N ATOM 0 H GLN A 23 -9.618 10.346 -6.793 1.00 0.00 H new ATOM 0 HA GLN A 23 -11.059 8.343 -5.150 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -12.057 10.231 -6.711 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -11.678 9.124 -8.015 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -12.877 7.405 -6.201 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -13.752 8.890 -5.879 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -15.450 9.395 -7.295 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -15.666 8.655 -8.885 1.00 0.00 H new ATOM 355 N SER A 24 -8.853 7.426 -7.126 1.00 0.00 N ATOM 356 CA SER A 24 -8.228 6.273 -7.824 1.00 0.00 C ATOM 357 C SER A 24 -7.340 5.498 -6.848 1.00 0.00 C ATOM 358 O SER A 24 -6.947 4.378 -7.106 1.00 0.00 O ATOM 359 CB SER A 24 -7.381 6.791 -8.984 1.00 0.00 C ATOM 360 OG SER A 24 -6.615 7.905 -8.544 1.00 0.00 O ATOM 0 H SER A 24 -8.216 8.186 -6.889 1.00 0.00 H new ATOM 0 HA SER A 24 -9.006 5.610 -8.203 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.722 6.003 -9.349 1.00 0.00 H new ATOM 0 HB3 SER A 24 -8.022 7.081 -9.816 1.00 0.00 H new ATOM 0 HG SER A 24 -6.068 8.240 -9.285 1.00 0.00 H new ATOM 366 N ALA A 25 -7.016 6.086 -5.729 1.00 0.00 N ATOM 367 CA ALA A 25 -6.150 5.384 -4.740 1.00 0.00 C ATOM 368 C ALA A 25 -6.619 3.936 -4.580 1.00 0.00 C ATOM 369 O ALA A 25 -7.760 3.677 -4.253 1.00 0.00 O ATOM 370 CB ALA A 25 -6.241 6.097 -3.389 1.00 0.00 C ATOM 0 H ALA A 25 -7.314 7.023 -5.457 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.119 5.394 -5.093 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -5.608 5.585 -2.664 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -5.906 7.128 -3.499 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.274 6.086 -3.041 1.00 0.00 H new ATOM 376 N GLY A 26 -5.745 2.990 -4.797 1.00 0.00 N ATOM 377 CA GLY A 26 -6.147 1.562 -4.641 1.00 0.00 C ATOM 378 C GLY A 26 -5.686 1.068 -3.274 1.00 0.00 C ATOM 379 O GLY A 26 -4.509 1.036 -2.980 1.00 0.00 O ATOM 0 H GLY A 26 -4.775 3.143 -5.074 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.228 1.462 -4.733 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -5.702 0.956 -5.431 1.00 0.00 H new ATOM 383 N ALA A 27 -6.601 0.696 -2.429 1.00 0.00 N ATOM 384 CA ALA A 27 -6.204 0.224 -1.073 1.00 0.00 C ATOM 385 C ALA A 27 -6.809 -1.154 -0.789 1.00 0.00 C ATOM 386 O ALA A 27 -7.730 -1.593 -1.448 1.00 0.00 O ATOM 387 CB ALA A 27 -6.701 1.227 -0.029 1.00 0.00 C ATOM 0 H ALA A 27 -7.604 0.697 -2.615 1.00 0.00 H new ATOM 0 HA ALA A 27 -5.118 0.144 -1.026 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -6.414 0.888 0.967 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -6.257 2.203 -0.222 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -7.787 1.305 -0.087 1.00 0.00 H new ATOM 393 N LYS A 28 -6.288 -1.835 0.197 1.00 0.00 N ATOM 394 CA LYS A 28 -6.813 -3.186 0.549 1.00 0.00 C ATOM 395 C LYS A 28 -6.538 -3.451 2.032 1.00 0.00 C ATOM 396 O LYS A 28 -5.944 -2.639 2.713 1.00 0.00 O ATOM 397 CB LYS A 28 -6.105 -4.245 -0.296 1.00 0.00 C ATOM 398 CG LYS A 28 -6.324 -3.949 -1.779 1.00 0.00 C ATOM 399 CD LYS A 28 -5.640 -5.027 -2.622 1.00 0.00 C ATOM 400 CE LYS A 28 -6.209 -5.004 -4.042 1.00 0.00 C ATOM 401 NZ LYS A 28 -5.302 -4.221 -4.928 1.00 0.00 N ATOM 0 H LYS A 28 -5.515 -1.510 0.778 1.00 0.00 H new ATOM 0 HA LYS A 28 -7.885 -3.229 0.355 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -5.039 -4.252 -0.070 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -6.489 -5.236 -0.052 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -7.391 -3.921 -2.001 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -5.921 -2.967 -2.028 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -4.564 -4.855 -2.647 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -5.795 -6.008 -2.173 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -6.315 -6.021 -4.419 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -7.205 -4.560 -4.039 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -5.688 -4.205 -5.893 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -5.223 -3.248 -4.571 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -4.361 -4.663 -4.939 1.00 0.00 H new ATOM 415 N CYS A 29 -6.967 -4.573 2.542 1.00 0.00 N ATOM 416 CA CYS A 29 -6.731 -4.872 3.974 1.00 0.00 C ATOM 417 C CYS A 29 -6.607 -6.374 4.205 1.00 0.00 C ATOM 418 O CYS A 29 -7.516 -7.136 3.942 1.00 0.00 O ATOM 419 CB CYS A 29 -7.894 -4.298 4.800 1.00 0.00 C ATOM 420 SG CYS A 29 -8.177 -5.238 6.329 1.00 0.00 S ATOM 0 H CYS A 29 -7.471 -5.293 2.025 1.00 0.00 H new ATOM 0 HA CYS A 29 -5.794 -4.411 4.286 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -7.683 -3.258 5.048 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -8.803 -4.304 4.198 1.00 0.00 H new ATOM 425 N MET A 30 -5.506 -6.788 4.757 1.00 0.00 N ATOM 426 CA MET A 30 -5.339 -8.224 5.080 1.00 0.00 C ATOM 427 C MET A 30 -5.960 -8.415 6.457 1.00 0.00 C ATOM 428 O MET A 30 -5.342 -8.102 7.452 1.00 0.00 O ATOM 429 CB MET A 30 -3.852 -8.585 5.118 1.00 0.00 C ATOM 430 CG MET A 30 -3.347 -8.815 3.693 1.00 0.00 C ATOM 431 SD MET A 30 -2.527 -10.426 3.596 1.00 0.00 S ATOM 432 CE MET A 30 -1.581 -10.106 2.088 1.00 0.00 C ATOM 0 H MET A 30 -4.714 -6.192 4.998 1.00 0.00 H new ATOM 0 HA MET A 30 -5.812 -8.862 4.334 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.284 -7.784 5.592 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.700 -9.482 5.718 1.00 0.00 H new ATOM 0 HG2 MET A 30 -4.179 -8.776 2.990 1.00 0.00 H new ATOM 0 HG3 MET A 30 -2.653 -8.024 3.410 1.00 0.00 H new ATOM 0 HE1 MET A 30 -0.989 -10.986 1.836 1.00 0.00 H new ATOM 0 HE2 MET A 30 -2.265 -9.883 1.270 1.00 0.00 H new ATOM 0 HE3 MET A 30 -0.918 -9.256 2.248 1.00 0.00 H new ATOM 442 N ASN A 31 -7.189 -8.885 6.498 1.00 0.00 N ATOM 443 CA ASN A 31 -7.939 -9.066 7.791 1.00 0.00 C ATOM 444 C ASN A 31 -7.139 -8.531 8.983 1.00 0.00 C ATOM 445 O ASN A 31 -6.721 -9.275 9.847 1.00 0.00 O ATOM 446 CB ASN A 31 -8.216 -10.556 8.003 1.00 0.00 C ATOM 447 CG ASN A 31 -6.916 -11.345 7.846 1.00 0.00 C ATOM 448 OD1 ASN A 31 -6.281 -11.694 8.821 1.00 0.00 O ATOM 449 ND2 ASN A 31 -6.489 -11.643 6.648 1.00 0.00 N ATOM 0 H ASN A 31 -7.717 -9.158 5.669 1.00 0.00 H new ATOM 0 HA ASN A 31 -8.872 -8.506 7.727 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -8.636 -10.721 8.995 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -8.955 -10.905 7.282 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -5.623 -12.169 6.531 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -7.022 -11.350 5.829 1.00 0.00 H new ATOM 456 N GLY A 32 -6.922 -7.237 9.030 1.00 0.00 N ATOM 457 CA GLY A 32 -6.149 -6.660 10.159 1.00 0.00 C ATOM 458 C GLY A 32 -5.835 -5.174 9.917 1.00 0.00 C ATOM 459 O GLY A 32 -5.956 -4.364 10.814 1.00 0.00 O ATOM 0 H GLY A 32 -7.248 -6.565 8.336 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -6.715 -6.769 11.084 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -5.219 -7.214 10.288 1.00 0.00 H new ATOM 463 N LYS A 33 -5.423 -4.797 8.729 1.00 0.00 N ATOM 464 CA LYS A 33 -5.101 -3.361 8.483 1.00 0.00 C ATOM 465 C LYS A 33 -5.290 -3.041 7.004 1.00 0.00 C ATOM 466 O LYS A 33 -5.317 -3.923 6.172 1.00 0.00 O ATOM 467 CB LYS A 33 -3.656 -3.077 8.891 1.00 0.00 C ATOM 468 CG LYS A 33 -3.562 -3.016 10.418 1.00 0.00 C ATOM 469 CD LYS A 33 -2.111 -2.760 10.830 1.00 0.00 C ATOM 470 CE LYS A 33 -2.067 -1.661 11.894 1.00 0.00 C ATOM 471 NZ LYS A 33 -0.727 -1.653 12.544 1.00 0.00 N ATOM 0 H LYS A 33 -5.298 -5.417 7.929 1.00 0.00 H new ATOM 0 HA LYS A 33 -5.769 -2.736 9.076 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -2.998 -3.856 8.506 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.322 -2.134 8.457 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -4.205 -2.224 10.801 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -3.915 -3.951 10.852 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.666 -3.676 11.219 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -1.522 -2.464 9.962 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -2.268 -0.691 11.439 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -2.844 -1.831 12.640 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -0.696 -0.906 13.267 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -0.553 -2.576 12.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 0.005 -1.472 11.828 1.00 0.00 H new ATOM 485 N CYS A 34 -5.433 -1.789 6.675 1.00 0.00 N ATOM 486 CA CYS A 34 -5.640 -1.411 5.252 1.00 0.00 C ATOM 487 C CYS A 34 -4.298 -1.202 4.554 1.00 0.00 C ATOM 488 O CYS A 34 -3.244 -1.386 5.129 1.00 0.00 O ATOM 489 CB CYS A 34 -6.436 -0.116 5.187 1.00 0.00 C ATOM 490 SG CYS A 34 -8.039 -0.347 5.988 1.00 0.00 S ATOM 0 H CYS A 34 -5.415 -1.009 7.332 1.00 0.00 H new ATOM 0 HA CYS A 34 -6.181 -2.214 4.752 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -5.885 0.686 5.678 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -6.577 0.184 4.149 1.00 0.00 H new ATOM 495 N LYS A 35 -4.343 -0.816 3.310 1.00 0.00 N ATOM 496 CA LYS A 35 -3.093 -0.581 2.542 1.00 0.00 C ATOM 497 C LYS A 35 -3.361 0.496 1.497 1.00 0.00 C ATOM 498 O LYS A 35 -4.424 0.554 0.914 1.00 0.00 O ATOM 499 CB LYS A 35 -2.676 -1.873 1.841 1.00 0.00 C ATOM 500 CG LYS A 35 -1.401 -2.421 2.485 1.00 0.00 C ATOM 501 CD LYS A 35 -1.133 -3.832 1.963 1.00 0.00 C ATOM 502 CE LYS A 35 -0.857 -4.770 3.139 1.00 0.00 C ATOM 503 NZ LYS A 35 -0.219 -6.019 2.638 1.00 0.00 N ATOM 0 H LYS A 35 -5.204 -0.652 2.788 1.00 0.00 H new ATOM 0 HA LYS A 35 -2.296 -0.263 3.214 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -3.476 -2.610 1.911 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -2.507 -1.685 0.781 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.557 -1.771 2.256 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -1.506 -2.437 3.570 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -1.991 -4.189 1.394 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.281 -3.824 1.284 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -0.205 -4.281 3.863 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -1.787 -5.006 3.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -0.031 -6.657 3.437 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -0.856 -6.488 1.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 0.676 -5.785 2.164 1.00 0.00 H new ATOM 517 N CYS A 36 -2.415 1.352 1.254 1.00 0.00 N ATOM 518 CA CYS A 36 -2.631 2.426 0.249 1.00 0.00 C ATOM 519 C CYS A 36 -1.578 2.362 -0.856 1.00 0.00 C ATOM 520 O CYS A 36 -0.389 2.418 -0.612 1.00 0.00 O ATOM 521 CB CYS A 36 -2.585 3.786 0.938 1.00 0.00 C ATOM 522 SG CYS A 36 -4.168 4.089 1.759 1.00 0.00 S ATOM 0 H CYS A 36 -1.501 1.356 1.707 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.610 2.282 -0.209 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.774 3.812 1.665 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.384 4.570 0.208 1.00 0.00 H new ATOM 527 N TYR A 37 -2.025 2.254 -2.076 1.00 0.00 N ATOM 528 CA TYR A 37 -1.099 2.194 -3.227 1.00 0.00 C ATOM 529 C TYR A 37 -1.357 3.405 -4.131 1.00 0.00 C ATOM 530 O TYR A 37 -2.269 3.387 -4.938 1.00 0.00 O ATOM 531 CB TYR A 37 -1.375 0.912 -4.007 1.00 0.00 C ATOM 532 CG TYR A 37 -0.802 -0.271 -3.263 1.00 0.00 C ATOM 533 CD1 TYR A 37 0.584 -0.397 -3.108 1.00 0.00 C ATOM 534 CD2 TYR A 37 -1.657 -1.244 -2.731 1.00 0.00 C ATOM 535 CE1 TYR A 37 1.114 -1.495 -2.420 1.00 0.00 C ATOM 536 CE2 TYR A 37 -1.126 -2.341 -2.043 1.00 0.00 C ATOM 537 CZ TYR A 37 0.260 -2.467 -1.888 1.00 0.00 C ATOM 538 OH TYR A 37 0.783 -3.549 -1.211 1.00 0.00 O ATOM 0 H TYR A 37 -3.014 2.204 -2.322 1.00 0.00 H new ATOM 0 HA TYR A 37 -0.064 2.204 -2.885 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -2.449 0.782 -4.144 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -0.933 0.977 -5.001 1.00 0.00 H new ATOM 0 HD1 TYR A 37 1.244 0.353 -3.519 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -2.726 -1.148 -2.852 1.00 0.00 H new ATOM 0 HE1 TYR A 37 2.183 -1.592 -2.300 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -1.786 -3.091 -1.631 1.00 0.00 H new ATOM 0 HH TYR A 37 0.053 -4.128 -0.906 1.00 0.00 H new ATOM 548 N PRO A 38 -0.554 4.426 -3.963 1.00 0.00 N ATOM 549 CA PRO A 38 -0.684 5.664 -4.753 1.00 0.00 C ATOM 550 C PRO A 38 -0.501 5.365 -6.243 1.00 0.00 C ATOM 551 O PRO A 38 0.430 4.695 -6.642 1.00 0.00 O ATOM 552 CB PRO A 38 0.440 6.577 -4.242 1.00 0.00 C ATOM 553 CG PRO A 38 1.207 5.807 -3.136 1.00 0.00 C ATOM 554 CD PRO A 38 0.542 4.431 -2.978 1.00 0.00 C ATOM 0 HA PRO A 38 -1.666 6.124 -4.643 1.00 0.00 H new ATOM 0 HB2 PRO A 38 1.112 6.848 -5.056 1.00 0.00 H new ATOM 0 HB3 PRO A 38 0.028 7.505 -3.846 1.00 0.00 H new ATOM 0 HG2 PRO A 38 2.257 5.696 -3.406 1.00 0.00 H new ATOM 0 HG3 PRO A 38 1.176 6.357 -2.195 1.00 0.00 H new ATOM 0 HD2 PRO A 38 1.250 3.625 -3.171 1.00 0.00 H new ATOM 0 HD3 PRO A 38 0.164 4.288 -1.966 1.00 0.00 H new ATOM 562 N HIS A 39 -1.383 5.860 -7.067 1.00 0.00 N ATOM 563 CA HIS A 39 -1.260 5.608 -8.531 1.00 0.00 C ATOM 564 C HIS A 39 -1.809 6.812 -9.300 1.00 0.00 C ATOM 565 O HIS A 39 -1.738 6.793 -10.518 1.00 0.00 O ATOM 566 CB HIS A 39 -2.059 4.357 -8.904 1.00 0.00 C ATOM 567 CG HIS A 39 -1.192 3.432 -9.712 1.00 0.00 C ATOM 568 ND1 HIS A 39 -1.370 3.252 -11.075 1.00 0.00 N ATOM 569 CD2 HIS A 39 -0.133 2.630 -9.363 1.00 0.00 C ATOM 570 CE1 HIS A 39 -0.442 2.372 -11.492 1.00 0.00 C ATOM 571 NE2 HIS A 39 0.338 1.961 -10.489 1.00 0.00 N ATOM 572 OXT HIS A 39 -2.290 7.731 -8.658 1.00 0.00 O ATOM 0 H HIS A 39 -2.184 6.428 -6.790 1.00 0.00 H new ATOM 0 HA HIS A 39 -0.211 5.457 -8.788 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -2.407 3.852 -8.003 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -2.945 4.635 -9.476 1.00 0.00 H new ATOM 0 HD2 HIS A 39 0.272 2.533 -8.367 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -0.340 2.038 -12.514 1.00 0.00 H new ATOM 0 HE2 HIS A 39 1.113 1.299 -10.538 1.00 0.00 H new