USER MOD reduce.3.24.130724 H: found=0, std=0, add=445, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 441 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 NoAdj-H: A 39 HIS HE2 : A 39 HIS NE2 : A 401 ZNZN :(H bumps) USER MOD NoAdj-H: A 47 HIS HD1 : A 47 HIS ND1 : A 401 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 134:sc= 0.0393 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 12 CYS SG : rot -33:sc= 0.328 USER MOD Single : A 15 ASN : amide:sc= -1.33 K(o=-1.3,f=-0.73) USER MOD Single : A 19 THR OG1 : rot 180:sc= -0.161 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= -3.16! K(o=-3.2!,f=-0.94) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 GLN : amide:sc= -0.382 X(o=-0.38,f=-0.28) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0.0733 USER MOD Single : A 50 SER OG : rot 180:sc= -1.13 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 HIS : no HD1:sc= -0.432 K(o=-0.43,f=-2.6) USER MOD Single : A 58 CYS SG : rot 180:sc= 0 USER MOD Single : A 59 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 61 HIS : no HD1:sc= -0.473 X(o=-0.47,f=-0.67) USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 66 SER OG : rot 180:sc=0.000889 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 12.008 -20.587 14.073 1.00 0.00 N ATOM 2 CA GLY A 1 11.737 -19.646 13.002 1.00 0.00 C ATOM 3 C GLY A 1 10.776 -18.551 13.421 1.00 0.00 C ATOM 4 O GLY A 1 9.931 -18.758 14.292 1.00 0.00 O ATOM 0 H1 GLY A 1 11.944 -21.558 13.706 1.00 0.00 H new ATOM 0 H2 GLY A 1 12.964 -20.421 14.447 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.311 -20.457 14.834 1.00 0.00 H new ATOM 0 HA2 GLY A 1 12.674 -19.196 12.672 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.322 -20.182 12.148 1.00 0.00 H new ATOM 8 N SER A 2 10.906 -17.382 12.801 1.00 0.00 N ATOM 9 CA SER A 2 10.045 -16.249 13.119 1.00 0.00 C ATOM 10 C SER A 2 8.603 -16.528 12.704 1.00 0.00 C ATOM 11 O SER A 2 8.338 -17.432 11.912 1.00 0.00 O ATOM 12 CB SER A 2 10.552 -14.985 12.422 1.00 0.00 C ATOM 13 OG SER A 2 9.952 -13.824 12.971 1.00 0.00 O ATOM 0 H SER A 2 11.599 -17.195 12.076 1.00 0.00 H new ATOM 0 HA SER A 2 10.071 -16.097 14.198 1.00 0.00 H new ATOM 0 HB2 SER A 2 11.635 -14.920 12.522 1.00 0.00 H new ATOM 0 HB3 SER A 2 10.333 -15.041 11.356 1.00 0.00 H new ATOM 0 HG SER A 2 10.294 -13.030 12.510 1.00 0.00 H new ATOM 19 N SER A 3 7.676 -15.745 13.245 1.00 0.00 N ATOM 20 CA SER A 3 6.261 -15.909 12.935 1.00 0.00 C ATOM 21 C SER A 3 5.814 -14.897 11.885 1.00 0.00 C ATOM 22 O SER A 3 5.476 -13.759 12.207 1.00 0.00 O ATOM 23 CB SER A 3 5.418 -15.752 14.202 1.00 0.00 C ATOM 24 OG SER A 3 5.737 -16.752 15.154 1.00 0.00 O ATOM 0 H SER A 3 7.879 -14.990 13.900 1.00 0.00 H new ATOM 0 HA SER A 3 6.117 -16.912 12.533 1.00 0.00 H new ATOM 0 HB2 SER A 3 5.587 -14.766 14.635 1.00 0.00 H new ATOM 0 HB3 SER A 3 4.360 -15.812 13.948 1.00 0.00 H new ATOM 0 HG SER A 3 5.186 -16.629 15.955 1.00 0.00 H new ATOM 30 N GLY A 4 5.815 -15.321 10.625 1.00 0.00 N ATOM 31 CA GLY A 4 5.408 -14.441 9.545 1.00 0.00 C ATOM 32 C GLY A 4 3.920 -14.517 9.265 1.00 0.00 C ATOM 33 O GLY A 4 3.445 -15.472 8.650 1.00 0.00 O ATOM 0 H GLY A 4 6.091 -16.259 10.333 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.675 -13.415 9.796 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.959 -14.702 8.641 1.00 0.00 H new ATOM 37 N SER A 5 3.182 -13.509 9.718 1.00 0.00 N ATOM 38 CA SER A 5 1.738 -13.468 9.517 1.00 0.00 C ATOM 39 C SER A 5 1.358 -12.364 8.534 1.00 0.00 C ATOM 40 O SER A 5 1.565 -11.181 8.802 1.00 0.00 O ATOM 41 CB SER A 5 1.022 -13.247 10.851 1.00 0.00 C ATOM 42 OG SER A 5 1.301 -14.299 11.759 1.00 0.00 O ATOM 0 H SER A 5 3.560 -12.710 10.227 1.00 0.00 H new ATOM 0 HA SER A 5 1.426 -14.426 9.100 1.00 0.00 H new ATOM 0 HB2 SER A 5 1.336 -12.297 11.283 1.00 0.00 H new ATOM 0 HB3 SER A 5 -0.053 -13.182 10.684 1.00 0.00 H new ATOM 0 HG SER A 5 0.834 -14.134 12.604 1.00 0.00 H new ATOM 48 N SER A 6 0.799 -12.762 7.395 1.00 0.00 N ATOM 49 CA SER A 6 0.392 -11.808 6.370 1.00 0.00 C ATOM 50 C SER A 6 -0.220 -10.561 7.000 1.00 0.00 C ATOM 51 O SER A 6 0.186 -9.438 6.703 1.00 0.00 O ATOM 52 CB SER A 6 -0.611 -12.454 5.412 1.00 0.00 C ATOM 53 OG SER A 6 0.049 -13.259 4.450 1.00 0.00 O ATOM 0 H SER A 6 0.618 -13.738 7.159 1.00 0.00 H new ATOM 0 HA SER A 6 1.280 -11.512 5.811 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.318 -13.062 5.976 1.00 0.00 H new ATOM 0 HB3 SER A 6 -1.188 -11.679 4.908 1.00 0.00 H new ATOM 0 HG SER A 6 -0.613 -13.662 3.851 1.00 0.00 H new ATOM 59 N GLY A 7 -1.201 -10.767 7.873 1.00 0.00 N ATOM 60 CA GLY A 7 -1.854 -9.651 8.532 1.00 0.00 C ATOM 61 C GLY A 7 -3.354 -9.647 8.315 1.00 0.00 C ATOM 62 O GLY A 7 -3.826 -9.788 7.186 1.00 0.00 O ATOM 0 H GLY A 7 -1.555 -11.687 8.136 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.645 -9.691 9.601 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.434 -8.717 8.160 1.00 0.00 H new ATOM 66 N LEU A 8 -4.107 -9.486 9.398 1.00 0.00 N ATOM 67 CA LEU A 8 -5.564 -9.466 9.321 1.00 0.00 C ATOM 68 C LEU A 8 -6.036 -8.569 8.181 1.00 0.00 C ATOM 69 O LEU A 8 -5.340 -7.648 7.754 1.00 0.00 O ATOM 70 CB LEU A 8 -6.158 -8.983 10.645 1.00 0.00 C ATOM 71 CG LEU A 8 -6.038 -9.948 11.825 1.00 0.00 C ATOM 72 CD1 LEU A 8 -6.364 -9.238 13.130 1.00 0.00 C ATOM 73 CD2 LEU A 8 -6.950 -11.149 11.627 1.00 0.00 C ATOM 0 H LEU A 8 -3.733 -9.367 10.339 1.00 0.00 H new ATOM 0 HA LEU A 8 -5.907 -10.482 9.126 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -5.673 -8.045 10.917 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -7.214 -8.762 10.488 1.00 0.00 H new ATOM 0 HG LEU A 8 -5.009 -10.304 11.876 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -6.273 -9.940 13.959 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -5.670 -8.411 13.278 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -7.383 -8.853 13.090 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -6.851 -11.825 12.476 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -7.984 -10.812 11.550 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -6.670 -11.672 10.713 1.00 0.00 H new ATOM 85 N PRO A 9 -7.250 -8.840 7.678 1.00 0.00 N ATOM 86 CA PRO A 9 -7.844 -8.067 6.584 1.00 0.00 C ATOM 87 C PRO A 9 -8.230 -6.656 7.014 1.00 0.00 C ATOM 88 O PRO A 9 -8.313 -5.746 6.189 1.00 0.00 O ATOM 89 CB PRO A 9 -9.092 -8.874 6.216 1.00 0.00 C ATOM 90 CG PRO A 9 -9.441 -9.619 7.458 1.00 0.00 C ATOM 91 CD PRO A 9 -8.135 -9.923 8.140 1.00 0.00 C ATOM 0 HA PRO A 9 -7.148 -7.931 5.756 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -9.907 -8.222 5.903 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -8.893 -9.555 5.388 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -10.088 -9.023 8.102 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -9.982 -10.536 7.224 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -8.238 -9.922 9.225 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.752 -10.903 7.857 1.00 0.00 H new ATOM 99 N TRP A 10 -8.465 -6.481 8.310 1.00 0.00 N ATOM 100 CA TRP A 10 -8.842 -5.179 8.849 1.00 0.00 C ATOM 101 C TRP A 10 -7.668 -4.529 9.573 1.00 0.00 C ATOM 102 O TRP A 10 -6.598 -5.125 9.700 1.00 0.00 O ATOM 103 CB TRP A 10 -10.029 -5.324 9.803 1.00 0.00 C ATOM 104 CG TRP A 10 -10.109 -6.673 10.451 1.00 0.00 C ATOM 105 CD1 TRP A 10 -9.090 -7.355 11.053 1.00 0.00 C ATOM 106 CD2 TRP A 10 -11.270 -7.504 10.559 1.00 0.00 C ATOM 107 NE1 TRP A 10 -9.548 -8.560 11.529 1.00 0.00 N ATOM 108 CE2 TRP A 10 -10.882 -8.675 11.240 1.00 0.00 C ATOM 109 CE3 TRP A 10 -12.599 -7.372 10.150 1.00 0.00 C ATOM 110 CZ2 TRP A 10 -11.776 -9.705 11.517 1.00 0.00 C ATOM 111 CZ3 TRP A 10 -13.486 -8.396 10.426 1.00 0.00 C ATOM 112 CH2 TRP A 10 -13.072 -9.550 11.105 1.00 0.00 C ATOM 0 H TRP A 10 -8.401 -7.224 9.006 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.130 -4.538 8.016 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -9.959 -4.560 10.578 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -10.952 -5.137 9.254 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -8.074 -7.000 11.142 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -8.986 -9.256 12.018 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -12.928 -6.486 9.627 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -11.458 -10.596 12.039 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -14.516 -8.305 10.113 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -13.789 -10.332 11.307 1.00 0.00 H new ATOM 123 N CYS A 11 -7.875 -3.305 10.045 1.00 0.00 N ATOM 124 CA CYS A 11 -6.834 -2.573 10.757 1.00 0.00 C ATOM 125 C CYS A 11 -6.174 -3.455 11.813 1.00 0.00 C ATOM 126 O CYS A 11 -6.853 -4.066 12.639 1.00 0.00 O ATOM 127 CB CYS A 11 -7.419 -1.322 11.415 1.00 0.00 C ATOM 128 SG CYS A 11 -6.168 -0.189 12.102 1.00 0.00 S ATOM 0 H CYS A 11 -8.755 -2.798 9.947 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.076 -2.274 10.033 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -8.017 -0.783 10.680 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -8.095 -1.627 12.214 1.00 0.00 H new ATOM 133 N CYS A 12 -4.847 -3.516 11.779 1.00 0.00 N ATOM 134 CA CYS A 12 -4.094 -4.324 12.733 1.00 0.00 C ATOM 135 C CYS A 12 -4.194 -3.739 14.138 1.00 0.00 C ATOM 136 O CYS A 12 -3.637 -4.287 15.090 1.00 0.00 O ATOM 137 CB CYS A 12 -2.628 -4.417 12.308 1.00 0.00 C ATOM 138 SG CYS A 12 -1.626 -5.504 13.349 1.00 0.00 S ATOM 0 H CYS A 12 -4.271 -3.016 11.102 1.00 0.00 H new ATOM 0 HA CYS A 12 -4.525 -5.325 12.745 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.581 -4.773 11.279 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.193 -3.418 12.320 1.00 0.00 H new ATOM 0 HG CYS A 12 -2.060 -5.453 14.573 1.00 0.00 H new ATOM 144 N ILE A 13 -4.905 -2.623 14.260 1.00 0.00 N ATOM 145 CA ILE A 13 -5.076 -1.964 15.549 1.00 0.00 C ATOM 146 C ILE A 13 -6.465 -2.226 16.120 1.00 0.00 C ATOM 147 O ILE A 13 -6.609 -2.858 17.167 1.00 0.00 O ATOM 148 CB ILE A 13 -4.858 -0.443 15.437 1.00 0.00 C ATOM 149 CG1 ILE A 13 -3.455 -0.145 14.904 1.00 0.00 C ATOM 150 CG2 ILE A 13 -5.070 0.223 16.788 1.00 0.00 C ATOM 151 CD1 ILE A 13 -2.390 -0.132 15.979 1.00 0.00 C ATOM 0 H ILE A 13 -5.372 -2.156 13.482 1.00 0.00 H new ATOM 0 HA ILE A 13 -4.325 -2.382 16.219 1.00 0.00 H new ATOM 0 HB ILE A 13 -5.587 -0.037 14.735 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -3.194 -0.892 14.154 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.464 0.822 14.401 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -4.912 1.297 16.693 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -6.087 0.034 17.131 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -4.362 -0.185 17.510 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -1.421 0.086 15.529 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -2.627 0.634 16.717 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -2.353 -1.106 16.466 1.00 0.00 H new ATOM 163 N CYS A 14 -7.487 -1.738 15.424 1.00 0.00 N ATOM 164 CA CYS A 14 -8.866 -1.920 15.860 1.00 0.00 C ATOM 165 C CYS A 14 -9.485 -3.151 15.205 1.00 0.00 C ATOM 166 O CYS A 14 -10.349 -3.807 15.786 1.00 0.00 O ATOM 167 CB CYS A 14 -9.696 -0.679 15.527 1.00 0.00 C ATOM 168 SG CYS A 14 -9.444 -0.048 13.836 1.00 0.00 S ATOM 0 H CYS A 14 -7.385 -1.213 14.555 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.863 -2.068 16.940 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -10.752 -0.914 15.662 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -9.452 0.110 16.238 1.00 0.00 H new ATOM 173 N ASN A 15 -9.037 -3.458 13.992 1.00 0.00 N ATOM 174 CA ASN A 15 -9.547 -4.610 13.258 1.00 0.00 C ATOM 175 C ASN A 15 -10.978 -4.365 12.787 1.00 0.00 C ATOM 176 O ASN A 15 -11.787 -5.289 12.724 1.00 0.00 O ATOM 177 CB ASN A 15 -9.495 -5.864 14.133 1.00 0.00 C ATOM 178 CG ASN A 15 -8.235 -5.928 14.976 1.00 0.00 C ATOM 179 OD1 ASN A 15 -8.289 -5.821 16.201 1.00 0.00 O ATOM 180 ND2 ASN A 15 -7.093 -6.102 14.320 1.00 0.00 N ATOM 0 H ASN A 15 -8.322 -2.925 13.497 1.00 0.00 H new ATOM 0 HA ASN A 15 -8.915 -4.760 12.383 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -10.367 -5.885 14.786 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -9.550 -6.749 13.499 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -6.213 -6.152 14.833 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -7.096 -6.186 13.303 1.00 0.00 H new ATOM 187 N GLU A 16 -11.280 -3.113 12.456 1.00 0.00 N ATOM 188 CA GLU A 16 -12.613 -2.747 11.991 1.00 0.00 C ATOM 189 C GLU A 16 -12.662 -2.694 10.467 1.00 0.00 C ATOM 190 O GLU A 16 -13.384 -3.462 9.831 1.00 0.00 O ATOM 191 CB GLU A 16 -13.027 -1.394 12.573 1.00 0.00 C ATOM 192 CG GLU A 16 -13.269 -1.425 14.073 1.00 0.00 C ATOM 193 CD GLU A 16 -14.701 -1.775 14.426 1.00 0.00 C ATOM 194 OE1 GLU A 16 -15.613 -1.369 13.675 1.00 0.00 O ATOM 195 OE2 GLU A 16 -14.911 -2.455 15.452 1.00 0.00 O ATOM 0 H GLU A 16 -10.620 -2.336 12.501 1.00 0.00 H new ATOM 0 HA GLU A 16 -13.312 -3.510 12.333 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -12.251 -0.661 12.354 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -13.935 -1.056 12.074 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -12.598 -2.152 14.530 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -13.022 -0.452 14.497 1.00 0.00 H new ATOM 202 N ASP A 17 -11.889 -1.782 9.888 1.00 0.00 N ATOM 203 CA ASP A 17 -11.843 -1.628 8.439 1.00 0.00 C ATOM 204 C ASP A 17 -10.538 -0.967 8.004 1.00 0.00 C ATOM 205 O ASP A 17 -10.355 0.238 8.173 1.00 0.00 O ATOM 206 CB ASP A 17 -13.034 -0.801 7.954 1.00 0.00 C ATOM 207 CG ASP A 17 -13.200 -0.851 6.448 1.00 0.00 C ATOM 208 OD1 ASP A 17 -13.056 -1.949 5.872 1.00 0.00 O ATOM 209 OD2 ASP A 17 -13.472 0.208 5.845 1.00 0.00 O ATOM 0 H ASP A 17 -11.286 -1.138 10.400 1.00 0.00 H new ATOM 0 HA ASP A 17 -11.894 -2.621 7.991 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -13.944 -1.167 8.429 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -12.905 0.235 8.268 1.00 0.00 H new ATOM 214 N ALA A 18 -9.635 -1.765 7.444 1.00 0.00 N ATOM 215 CA ALA A 18 -8.348 -1.257 6.984 1.00 0.00 C ATOM 216 C ALA A 18 -8.477 -0.591 5.618 1.00 0.00 C ATOM 217 O ALA A 18 -9.193 -1.078 4.743 1.00 0.00 O ATOM 218 CB ALA A 18 -7.325 -2.383 6.930 1.00 0.00 C ATOM 0 H ALA A 18 -9.771 -2.765 7.298 1.00 0.00 H new ATOM 0 HA ALA A 18 -8.007 -0.505 7.695 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.369 -1.990 6.585 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -7.203 -2.812 7.925 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.669 -3.155 6.242 1.00 0.00 H new ATOM 224 N THR A 19 -7.779 0.527 5.442 1.00 0.00 N ATOM 225 CA THR A 19 -7.817 1.260 4.183 1.00 0.00 C ATOM 226 C THR A 19 -6.411 1.595 3.699 1.00 0.00 C ATOM 227 O THR A 19 -6.236 2.235 2.662 1.00 0.00 O ATOM 228 CB THR A 19 -8.625 2.565 4.318 1.00 0.00 C ATOM 229 OG1 THR A 19 -7.897 3.513 5.107 1.00 0.00 O ATOM 230 CG2 THR A 19 -9.979 2.299 4.957 1.00 0.00 C ATOM 0 H THR A 19 -7.181 0.944 6.155 1.00 0.00 H new ATOM 0 HA THR A 19 -8.304 0.612 3.454 1.00 0.00 H new ATOM 0 HB THR A 19 -8.786 2.972 3.320 1.00 0.00 H new ATOM 0 HG1 THR A 19 -8.417 4.340 5.186 1.00 0.00 H new ATOM 0 HG21 THR A 19 -10.531 3.235 5.042 1.00 0.00 H new ATOM 0 HG22 THR A 19 -10.542 1.600 4.339 1.00 0.00 H new ATOM 0 HG23 THR A 19 -9.835 1.871 5.949 1.00 0.00 H new ATOM 238 N LEU A 20 -5.410 1.157 4.455 1.00 0.00 N ATOM 239 CA LEU A 20 -4.017 1.409 4.102 1.00 0.00 C ATOM 240 C LEU A 20 -3.143 0.207 4.442 1.00 0.00 C ATOM 241 O LEU A 20 -3.421 -0.527 5.391 1.00 0.00 O ATOM 242 CB LEU A 20 -3.503 2.651 4.833 1.00 0.00 C ATOM 243 CG LEU A 20 -4.437 3.862 4.838 1.00 0.00 C ATOM 244 CD1 LEU A 20 -4.133 4.764 6.024 1.00 0.00 C ATOM 245 CD2 LEU A 20 -4.316 4.634 3.533 1.00 0.00 C ATOM 0 H LEU A 20 -5.537 0.626 5.316 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.965 1.579 3.027 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.290 2.378 5.866 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -2.557 2.949 4.381 1.00 0.00 H new ATOM 0 HG LEU A 20 -5.463 3.506 4.932 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -4.807 5.621 6.012 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.272 4.206 6.950 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.102 5.113 5.961 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -4.988 5.492 3.554 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.290 4.979 3.408 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.584 3.984 2.700 1.00 0.00 H new ATOM 257 N ARG A 21 -2.085 0.011 3.662 1.00 0.00 N ATOM 258 CA ARG A 21 -1.169 -1.102 3.881 1.00 0.00 C ATOM 259 C ARG A 21 0.268 -0.605 4.014 1.00 0.00 C ATOM 260 O ARG A 21 0.896 -0.218 3.028 1.00 0.00 O ATOM 261 CB ARG A 21 -1.269 -2.106 2.732 1.00 0.00 C ATOM 262 CG ARG A 21 -0.359 -3.312 2.896 1.00 0.00 C ATOM 263 CD ARG A 21 -0.535 -4.302 1.755 1.00 0.00 C ATOM 264 NE ARG A 21 -0.284 -5.676 2.179 1.00 0.00 N ATOM 265 CZ ARG A 21 -0.211 -6.703 1.340 1.00 0.00 C ATOM 266 NH1 ARG A 21 -0.368 -6.511 0.037 1.00 0.00 N ATOM 267 NH2 ARG A 21 0.020 -7.925 1.803 1.00 0.00 N ATOM 0 H ARG A 21 -1.841 0.609 2.872 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.452 -1.596 4.811 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.300 -2.448 2.649 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.024 -1.601 1.797 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.679 -2.983 2.937 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.574 -3.805 3.844 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.548 -4.224 1.360 1.00 0.00 H new ATOM 0 HD3 ARG A 21 0.144 -4.043 0.943 1.00 0.00 H new ATOM 0 HE ARG A 21 -0.158 -5.857 3.175 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -0.545 -5.573 -0.323 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -0.311 -7.301 -0.605 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.142 -8.076 2.804 1.00 0.00 H new ATOM 0 HH22 ARG A 21 0.076 -8.713 1.158 1.00 0.00 H new ATOM 281 N CYS A 22 0.782 -0.619 5.240 1.00 0.00 N ATOM 282 CA CYS A 22 2.144 -0.170 5.503 1.00 0.00 C ATOM 283 C CYS A 22 3.158 -1.225 5.069 1.00 0.00 C ATOM 284 O CYS A 22 3.076 -2.383 5.476 1.00 0.00 O ATOM 285 CB CYS A 22 2.321 0.143 6.990 1.00 0.00 C ATOM 286 SG CYS A 22 3.918 0.916 7.402 1.00 0.00 S ATOM 0 H CYS A 22 0.276 -0.936 6.067 1.00 0.00 H new ATOM 0 HA CYS A 22 2.320 0.737 4.924 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.516 0.805 7.309 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.219 -0.781 7.559 1.00 0.00 H new ATOM 291 N ALA A 23 4.113 -0.814 4.241 1.00 0.00 N ATOM 292 CA ALA A 23 5.144 -1.721 3.754 1.00 0.00 C ATOM 293 C ALA A 23 6.236 -1.923 4.798 1.00 0.00 C ATOM 294 O ALA A 23 6.777 -3.018 4.942 1.00 0.00 O ATOM 295 CB ALA A 23 5.741 -1.195 2.457 1.00 0.00 C ATOM 0 H ALA A 23 4.194 0.142 3.894 1.00 0.00 H new ATOM 0 HA ALA A 23 4.680 -2.688 3.561 1.00 0.00 H new ATOM 0 HB1 ALA A 23 6.510 -1.883 2.105 1.00 0.00 H new ATOM 0 HB2 ALA A 23 4.958 -1.110 1.704 1.00 0.00 H new ATOM 0 HB3 ALA A 23 6.184 -0.214 2.632 1.00 0.00 H new ATOM 301 N GLY A 24 6.557 -0.857 5.526 1.00 0.00 N ATOM 302 CA GLY A 24 7.585 -0.938 6.547 1.00 0.00 C ATOM 303 C GLY A 24 7.158 -1.779 7.734 1.00 0.00 C ATOM 304 O GLY A 24 7.996 -2.252 8.502 1.00 0.00 O ATOM 0 H GLY A 24 6.123 0.061 5.427 1.00 0.00 H new ATOM 0 HA2 GLY A 24 8.491 -1.361 6.113 1.00 0.00 H new ATOM 0 HA3 GLY A 24 7.834 0.067 6.888 1.00 0.00 H new ATOM 308 N CYS A 25 5.851 -1.965 7.885 1.00 0.00 N ATOM 309 CA CYS A 25 5.313 -2.753 8.988 1.00 0.00 C ATOM 310 C CYS A 25 4.893 -4.141 8.510 1.00 0.00 C ATOM 311 O CYS A 25 3.956 -4.734 9.043 1.00 0.00 O ATOM 312 CB CYS A 25 4.119 -2.036 9.620 1.00 0.00 C ATOM 313 SG CYS A 25 4.575 -0.800 10.878 1.00 0.00 S ATOM 0 H CYS A 25 5.145 -1.581 7.257 1.00 0.00 H new ATOM 0 HA CYS A 25 6.097 -2.867 9.737 1.00 0.00 H new ATOM 0 HB2 CYS A 25 3.546 -1.544 8.834 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.463 -2.778 10.076 1.00 0.00 H new ATOM 318 N ASP A 26 5.594 -4.651 7.503 1.00 0.00 N ATOM 319 CA ASP A 26 5.295 -5.969 6.955 1.00 0.00 C ATOM 320 C ASP A 26 3.894 -6.002 6.353 1.00 0.00 C ATOM 321 O ASP A 26 3.103 -6.898 6.645 1.00 0.00 O ATOM 322 CB ASP A 26 5.423 -7.038 8.041 1.00 0.00 C ATOM 323 CG ASP A 26 6.864 -7.282 8.446 1.00 0.00 C ATOM 324 OD1 ASP A 26 7.664 -7.687 7.576 1.00 0.00 O ATOM 325 OD2 ASP A 26 7.191 -7.068 9.631 1.00 0.00 O ATOM 0 H ASP A 26 6.372 -4.172 7.050 1.00 0.00 H new ATOM 0 HA ASP A 26 6.015 -6.178 6.164 1.00 0.00 H new ATOM 0 HB2 ASP A 26 4.849 -6.733 8.916 1.00 0.00 H new ATOM 0 HB3 ASP A 26 4.987 -7.970 7.682 1.00 0.00 H new ATOM 330 N GLY A 27 3.593 -5.017 5.512 1.00 0.00 N ATOM 331 CA GLY A 27 2.286 -4.952 4.884 1.00 0.00 C ATOM 332 C GLY A 27 1.156 -4.955 5.894 1.00 0.00 C ATOM 333 O GLY A 27 0.111 -5.565 5.665 1.00 0.00 O ATOM 0 H GLY A 27 4.230 -4.263 5.255 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.223 -4.050 4.276 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.168 -5.800 4.209 1.00 0.00 H new ATOM 337 N ASP A 28 1.365 -4.275 7.016 1.00 0.00 N ATOM 338 CA ASP A 28 0.356 -4.202 8.066 1.00 0.00 C ATOM 339 C ASP A 28 -0.808 -3.312 7.640 1.00 0.00 C ATOM 340 O ASP A 28 -0.630 -2.121 7.380 1.00 0.00 O ATOM 341 CB ASP A 28 0.974 -3.670 9.360 1.00 0.00 C ATOM 342 CG ASP A 28 1.559 -4.774 10.218 1.00 0.00 C ATOM 343 OD1 ASP A 28 1.125 -5.936 10.068 1.00 0.00 O ATOM 344 OD2 ASP A 28 2.451 -4.477 11.041 1.00 0.00 O ATOM 0 H ASP A 28 2.225 -3.766 7.222 1.00 0.00 H new ATOM 0 HA ASP A 28 -0.025 -5.208 8.241 1.00 0.00 H new ATOM 0 HB2 ASP A 28 1.755 -2.950 9.117 1.00 0.00 H new ATOM 0 HB3 ASP A 28 0.214 -3.135 9.929 1.00 0.00 H new ATOM 349 N LEU A 29 -1.998 -3.898 7.570 1.00 0.00 N ATOM 350 CA LEU A 29 -3.192 -3.159 7.174 1.00 0.00 C ATOM 351 C LEU A 29 -3.654 -2.232 8.294 1.00 0.00 C ATOM 352 O LEU A 29 -4.041 -2.687 9.371 1.00 0.00 O ATOM 353 CB LEU A 29 -4.316 -4.127 6.802 1.00 0.00 C ATOM 354 CG LEU A 29 -3.979 -5.167 5.732 1.00 0.00 C ATOM 355 CD1 LEU A 29 -5.167 -6.083 5.485 1.00 0.00 C ATOM 356 CD2 LEU A 29 -3.551 -4.484 4.441 1.00 0.00 C ATOM 0 H LEU A 29 -2.162 -4.882 7.782 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.942 -2.552 6.304 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -4.630 -4.652 7.704 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.171 -3.545 6.458 1.00 0.00 H new ATOM 0 HG LEU A 29 -3.148 -5.774 6.091 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -4.909 -6.816 4.721 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -5.427 -6.599 6.409 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -6.018 -5.492 5.147 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -3.315 -5.239 3.691 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -4.362 -3.852 4.078 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -2.669 -3.871 4.629 1.00 0.00 H new ATOM 368 N TYR A 30 -3.614 -0.930 8.032 1.00 0.00 N ATOM 369 CA TYR A 30 -4.028 0.061 9.018 1.00 0.00 C ATOM 370 C TYR A 30 -5.232 0.855 8.519 1.00 0.00 C ATOM 371 O TYR A 30 -5.605 0.770 7.349 1.00 0.00 O ATOM 372 CB TYR A 30 -2.872 1.012 9.333 1.00 0.00 C ATOM 373 CG TYR A 30 -1.868 0.441 10.308 1.00 0.00 C ATOM 374 CD1 TYR A 30 -2.054 0.563 11.680 1.00 0.00 C ATOM 375 CD2 TYR A 30 -0.731 -0.220 9.858 1.00 0.00 C ATOM 376 CE1 TYR A 30 -1.139 0.044 12.574 1.00 0.00 C ATOM 377 CE2 TYR A 30 0.189 -0.744 10.745 1.00 0.00 C ATOM 378 CZ TYR A 30 -0.019 -0.610 12.102 1.00 0.00 C ATOM 379 OH TYR A 30 0.896 -1.129 12.989 1.00 0.00 O ATOM 0 H TYR A 30 -3.299 -0.537 7.145 1.00 0.00 H new ATOM 0 HA TYR A 30 -4.314 -0.467 9.928 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -2.360 1.268 8.405 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -3.276 1.939 9.741 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -2.930 1.073 12.053 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -0.564 -0.326 8.796 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -1.299 0.149 13.637 1.00 0.00 H new ATOM 0 HE2 TYR A 30 1.066 -1.256 10.378 1.00 0.00 H new ATOM 0 HH TYR A 30 1.625 -1.558 12.494 1.00 0.00 H new ATOM 389 N CYS A 31 -5.837 1.626 9.417 1.00 0.00 N ATOM 390 CA CYS A 31 -6.999 2.435 9.071 1.00 0.00 C ATOM 391 C CYS A 31 -6.606 3.897 8.878 1.00 0.00 C ATOM 392 O CYS A 31 -5.424 4.239 8.891 1.00 0.00 O ATOM 393 CB CYS A 31 -8.068 2.323 10.160 1.00 0.00 C ATOM 394 SG CYS A 31 -7.491 2.803 11.820 1.00 0.00 S ATOM 0 H CYS A 31 -5.541 1.707 10.390 1.00 0.00 H new ATOM 0 HA CYS A 31 -7.405 2.059 8.132 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -8.917 2.950 9.887 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -8.429 1.295 10.196 1.00 0.00 H new ATOM 399 N ALA A 32 -7.605 4.755 8.700 1.00 0.00 N ATOM 400 CA ALA A 32 -7.364 6.179 8.507 1.00 0.00 C ATOM 401 C ALA A 32 -7.248 6.902 9.845 1.00 0.00 C ATOM 402 O ALA A 32 -6.941 8.094 9.892 1.00 0.00 O ATOM 403 CB ALA A 32 -8.475 6.793 7.668 1.00 0.00 C ATOM 0 H ALA A 32 -8.589 4.488 8.686 1.00 0.00 H new ATOM 0 HA ALA A 32 -6.418 6.294 7.978 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -8.282 7.857 7.532 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -8.509 6.303 6.695 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -9.430 6.659 8.175 1.00 0.00 H new ATOM 409 N ARG A 33 -7.494 6.175 10.929 1.00 0.00 N ATOM 410 CA ARG A 33 -7.419 6.748 12.267 1.00 0.00 C ATOM 411 C ARG A 33 -6.129 6.328 12.966 1.00 0.00 C ATOM 412 O ARG A 33 -5.168 7.095 13.033 1.00 0.00 O ATOM 413 CB ARG A 33 -8.627 6.315 13.100 1.00 0.00 C ATOM 414 CG ARG A 33 -8.616 6.860 14.519 1.00 0.00 C ATOM 415 CD ARG A 33 -7.874 5.931 15.467 1.00 0.00 C ATOM 416 NE ARG A 33 -8.404 5.999 16.826 1.00 0.00 N ATOM 417 CZ ARG A 33 -8.320 7.079 17.594 1.00 0.00 C ATOM 418 NH1 ARG A 33 -7.730 8.176 17.139 1.00 0.00 N ATOM 419 NH2 ARG A 33 -8.826 7.064 18.821 1.00 0.00 N ATOM 0 H ARG A 33 -7.747 5.187 10.907 1.00 0.00 H new ATOM 0 HA ARG A 33 -7.424 7.834 12.171 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -9.538 6.644 12.601 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -8.660 5.226 13.138 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -8.145 7.843 14.529 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -9.640 6.994 14.867 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -7.946 4.907 15.101 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.816 6.193 15.477 1.00 0.00 H new ATOM 0 HE ARG A 33 -8.864 5.172 17.206 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -7.339 8.192 16.197 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -7.667 9.004 17.731 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -9.280 6.222 19.175 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -8.761 7.894 19.410 1.00 0.00 H new ATOM 433 N CYS A 34 -6.115 5.105 13.487 1.00 0.00 N ATOM 434 CA CYS A 34 -4.945 4.583 14.182 1.00 0.00 C ATOM 435 C CYS A 34 -3.661 4.976 13.457 1.00 0.00 C ATOM 436 O CYS A 34 -2.655 5.304 14.086 1.00 0.00 O ATOM 437 CB CYS A 34 -5.033 3.060 14.298 1.00 0.00 C ATOM 438 SG CYS A 34 -6.561 2.461 15.089 1.00 0.00 S ATOM 0 H CYS A 34 -6.901 4.457 13.441 1.00 0.00 H new ATOM 0 HA CYS A 34 -4.924 5.016 15.182 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -4.958 2.626 13.301 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.176 2.700 14.868 1.00 0.00 H new ATOM 443 N PHE A 35 -3.703 4.939 12.129 1.00 0.00 N ATOM 444 CA PHE A 35 -2.544 5.291 11.318 1.00 0.00 C ATOM 445 C PHE A 35 -2.206 6.771 11.464 1.00 0.00 C ATOM 446 O PHE A 35 -1.121 7.128 11.925 1.00 0.00 O ATOM 447 CB PHE A 35 -2.805 4.959 9.847 1.00 0.00 C ATOM 448 CG PHE A 35 -1.603 5.151 8.966 1.00 0.00 C ATOM 449 CD1 PHE A 35 -0.547 4.255 9.008 1.00 0.00 C ATOM 450 CD2 PHE A 35 -1.530 6.228 8.098 1.00 0.00 C ATOM 451 CE1 PHE A 35 0.560 4.430 8.199 1.00 0.00 C ATOM 452 CE2 PHE A 35 -0.426 6.408 7.286 1.00 0.00 C ATOM 453 CZ PHE A 35 0.620 5.508 7.336 1.00 0.00 C ATOM 0 H PHE A 35 -4.527 4.669 11.592 1.00 0.00 H new ATOM 0 HA PHE A 35 -1.694 4.706 11.671 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -3.140 3.925 9.770 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -3.618 5.586 9.480 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -0.589 3.411 9.680 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -2.345 6.935 8.055 1.00 0.00 H new ATOM 0 HE1 PHE A 35 1.377 3.725 8.241 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -0.382 7.252 6.613 1.00 0.00 H new ATOM 0 HZ PHE A 35 1.483 5.646 6.702 1.00 0.00 H new ATOM 463 N ARG A 36 -3.141 7.628 11.068 1.00 0.00 N ATOM 464 CA ARG A 36 -2.943 9.070 11.154 1.00 0.00 C ATOM 465 C ARG A 36 -2.645 9.493 12.589 1.00 0.00 C ATOM 466 O ARG A 36 -2.226 10.623 12.838 1.00 0.00 O ATOM 467 CB ARG A 36 -4.180 9.808 10.639 1.00 0.00 C ATOM 468 CG ARG A 36 -5.382 9.700 11.564 1.00 0.00 C ATOM 469 CD ARG A 36 -6.541 10.552 11.071 1.00 0.00 C ATOM 470 NE ARG A 36 -6.263 11.980 11.198 1.00 0.00 N ATOM 471 CZ ARG A 36 -5.641 12.693 10.266 1.00 0.00 C ATOM 472 NH1 ARG A 36 -5.235 12.114 9.144 1.00 0.00 N ATOM 473 NH2 ARG A 36 -5.425 13.988 10.454 1.00 0.00 N ATOM 0 H ARG A 36 -4.044 7.349 10.684 1.00 0.00 H new ATOM 0 HA ARG A 36 -2.087 9.332 10.531 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -3.933 10.860 10.499 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -4.448 9.411 9.660 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -5.697 8.659 11.633 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -5.099 10.014 12.569 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -6.748 10.314 10.027 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -7.439 10.306 11.638 1.00 0.00 H new ATOM 0 HE ARG A 36 -6.563 12.456 12.049 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -5.400 11.119 8.995 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -4.758 12.664 8.430 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -5.737 14.437 11.315 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -4.947 14.535 9.738 1.00 0.00 H new ATOM 487 N GLU A 37 -2.864 8.579 13.528 1.00 0.00 N ATOM 488 CA GLU A 37 -2.620 8.859 14.939 1.00 0.00 C ATOM 489 C GLU A 37 -1.144 8.681 15.281 1.00 0.00 C ATOM 490 O GLU A 37 -0.520 9.567 15.865 1.00 0.00 O ATOM 491 CB GLU A 37 -3.473 7.943 15.819 1.00 0.00 C ATOM 492 CG GLU A 37 -4.879 8.466 16.060 1.00 0.00 C ATOM 493 CD GLU A 37 -4.915 9.596 17.070 1.00 0.00 C ATOM 494 OE1 GLU A 37 -4.117 9.561 18.030 1.00 0.00 O ATOM 495 OE2 GLU A 37 -5.742 10.517 16.900 1.00 0.00 O ATOM 0 H GLU A 37 -3.210 7.638 13.338 1.00 0.00 H new ATOM 0 HA GLU A 37 -2.897 9.896 15.131 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -3.535 6.960 15.352 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -2.975 7.809 16.779 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -5.300 8.813 15.117 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -5.511 7.650 16.410 1.00 0.00 H new ATOM 502 N GLY A 38 -0.591 7.529 14.913 1.00 0.00 N ATOM 503 CA GLY A 38 0.807 7.255 15.190 1.00 0.00 C ATOM 504 C GLY A 38 1.672 7.347 13.949 1.00 0.00 C ATOM 505 O GLY A 38 2.800 7.840 14.005 1.00 0.00 O ATOM 0 H GLY A 38 -1.086 6.781 14.428 1.00 0.00 H new ATOM 0 HA2 GLY A 38 1.172 7.961 15.936 1.00 0.00 H new ATOM 0 HA3 GLY A 38 0.900 6.258 15.621 1.00 0.00 H new ATOM 509 N HIS A 39 1.146 6.870 12.825 1.00 0.00 N ATOM 510 CA HIS A 39 1.879 6.900 11.565 1.00 0.00 C ATOM 511 C HIS A 39 1.840 8.294 10.946 1.00 0.00 C ATOM 512 O HIS A 39 1.680 8.442 9.734 1.00 0.00 O ATOM 513 CB HIS A 39 1.296 5.879 10.587 1.00 0.00 C ATOM 514 CG HIS A 39 1.774 4.480 10.827 1.00 0.00 C ATOM 515 ND1 HIS A 39 1.106 3.584 11.635 1.00 0.00 N ATOM 516 CD2 HIS A 39 2.861 3.823 10.357 1.00 0.00 C ATOM 517 CE1 HIS A 39 1.762 2.438 11.653 1.00 0.00 C ATOM 518 NE2 HIS A 39 2.831 2.556 10.886 1.00 0.00 N ATOM 0 H HIS A 39 0.215 6.458 12.762 1.00 0.00 H new ATOM 0 HA HIS A 39 2.918 6.643 11.772 1.00 0.00 H new ATOM 0 HB2 HIS A 39 0.209 5.900 10.658 1.00 0.00 H new ATOM 0 HB3 HIS A 39 1.555 6.173 9.570 1.00 0.00 H new ATOM 0 HD1 HIS A 39 0.241 3.776 12.140 1.00 0.00 H new ATOM 0 HD2 HIS A 39 3.612 4.221 9.690 1.00 0.00 H new ATOM 0 HE1 HIS A 39 1.473 1.554 12.202 1.00 0.00 H new ATOM 526 N ASP A 40 1.985 9.313 11.786 1.00 0.00 N ATOM 527 CA ASP A 40 1.967 10.695 11.322 1.00 0.00 C ATOM 528 C ASP A 40 3.102 11.496 11.953 1.00 0.00 C ATOM 529 O ASP A 40 3.229 12.698 11.723 1.00 0.00 O ATOM 530 CB ASP A 40 0.623 11.348 11.650 1.00 0.00 C ATOM 531 CG ASP A 40 0.293 12.495 10.715 1.00 0.00 C ATOM 532 OD1 ASP A 40 1.221 13.010 10.057 1.00 0.00 O ATOM 533 OD2 ASP A 40 -0.894 12.876 10.640 1.00 0.00 O ATOM 0 H ASP A 40 2.116 9.208 12.792 1.00 0.00 H new ATOM 0 HA ASP A 40 2.107 10.691 10.241 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -0.166 10.598 11.593 1.00 0.00 H new ATOM 0 HB3 ASP A 40 0.641 11.714 12.677 1.00 0.00 H new ATOM 538 N ASN A 41 3.925 10.820 12.749 1.00 0.00 N ATOM 539 CA ASN A 41 5.049 11.469 13.414 1.00 0.00 C ATOM 540 C ASN A 41 6.333 10.669 13.218 1.00 0.00 C ATOM 541 O ASN A 41 7.396 11.234 12.960 1.00 0.00 O ATOM 542 CB ASN A 41 4.759 11.632 14.908 1.00 0.00 C ATOM 543 CG ASN A 41 5.142 10.402 15.708 1.00 0.00 C ATOM 544 OD1 ASN A 41 5.957 10.475 16.627 1.00 0.00 O ATOM 545 ND2 ASN A 41 4.553 9.263 15.361 1.00 0.00 N ATOM 0 H ASN A 41 3.834 9.824 12.949 1.00 0.00 H new ATOM 0 HA ASN A 41 5.184 12.454 12.967 1.00 0.00 H new ATOM 0 HB2 ASN A 41 5.305 12.495 15.289 1.00 0.00 H new ATOM 0 HB3 ASN A 41 3.698 11.838 15.049 1.00 0.00 H new ATOM 0 HD21 ASN A 41 4.771 8.403 15.864 1.00 0.00 H new ATOM 0 HD22 ASN A 41 3.883 9.249 14.592 1.00 0.00 H new ATOM 552 N PHE A 42 6.226 9.350 13.341 1.00 0.00 N ATOM 553 CA PHE A 42 7.378 8.471 13.177 1.00 0.00 C ATOM 554 C PHE A 42 8.089 8.746 11.855 1.00 0.00 C ATOM 555 O PHE A 42 7.763 9.702 11.150 1.00 0.00 O ATOM 556 CB PHE A 42 6.942 7.006 13.239 1.00 0.00 C ATOM 557 CG PHE A 42 7.988 6.092 13.811 1.00 0.00 C ATOM 558 CD1 PHE A 42 8.445 6.267 15.107 1.00 0.00 C ATOM 559 CD2 PHE A 42 8.514 5.059 13.052 1.00 0.00 C ATOM 560 CE1 PHE A 42 9.408 5.428 15.636 1.00 0.00 C ATOM 561 CE2 PHE A 42 9.477 4.217 13.576 1.00 0.00 C ATOM 562 CZ PHE A 42 9.924 4.401 14.869 1.00 0.00 C ATOM 0 H PHE A 42 5.353 8.866 13.554 1.00 0.00 H new ATOM 0 HA PHE A 42 8.074 8.671 13.992 1.00 0.00 H new ATOM 0 HB2 PHE A 42 6.036 6.930 13.841 1.00 0.00 H new ATOM 0 HB3 PHE A 42 6.686 6.669 12.235 1.00 0.00 H new ATOM 0 HD1 PHE A 42 8.044 7.068 15.711 1.00 0.00 H new ATOM 0 HD2 PHE A 42 8.168 4.910 12.040 1.00 0.00 H new ATOM 0 HE1 PHE A 42 9.757 5.575 16.648 1.00 0.00 H new ATOM 0 HE2 PHE A 42 9.879 3.416 12.974 1.00 0.00 H new ATOM 0 HZ PHE A 42 10.676 3.744 15.280 1.00 0.00 H new ATOM 572 N ASP A 43 9.061 7.903 11.526 1.00 0.00 N ATOM 573 CA ASP A 43 9.818 8.053 10.289 1.00 0.00 C ATOM 574 C ASP A 43 9.027 7.520 9.099 1.00 0.00 C ATOM 575 O ASP A 43 9.591 6.922 8.182 1.00 0.00 O ATOM 576 CB ASP A 43 11.158 7.324 10.394 1.00 0.00 C ATOM 577 CG ASP A 43 12.143 8.050 11.290 1.00 0.00 C ATOM 578 OD1 ASP A 43 12.035 7.912 12.526 1.00 0.00 O ATOM 579 OD2 ASP A 43 13.024 8.754 10.753 1.00 0.00 O ATOM 0 H ASP A 43 9.344 7.108 12.099 1.00 0.00 H new ATOM 0 HA ASP A 43 10.003 9.116 10.133 1.00 0.00 H new ATOM 0 HB2 ASP A 43 10.992 6.319 10.781 1.00 0.00 H new ATOM 0 HB3 ASP A 43 11.588 7.216 9.398 1.00 0.00 H new ATOM 584 N LEU A 44 7.716 7.738 9.121 1.00 0.00 N ATOM 585 CA LEU A 44 6.846 7.279 8.044 1.00 0.00 C ATOM 586 C LEU A 44 7.468 7.565 6.681 1.00 0.00 C ATOM 587 O LEU A 44 7.133 6.923 5.686 1.00 0.00 O ATOM 588 CB LEU A 44 5.477 7.954 8.144 1.00 0.00 C ATOM 589 CG LEU A 44 4.775 7.849 9.498 1.00 0.00 C ATOM 590 CD1 LEU A 44 5.216 6.592 10.232 1.00 0.00 C ATOM 591 CD2 LEU A 44 5.052 9.085 10.341 1.00 0.00 C ATOM 0 H LEU A 44 7.233 8.230 9.873 1.00 0.00 H new ATOM 0 HA LEU A 44 6.721 6.201 8.147 1.00 0.00 H new ATOM 0 HB2 LEU A 44 5.596 9.010 7.900 1.00 0.00 H new ATOM 0 HB3 LEU A 44 4.825 7.522 7.385 1.00 0.00 H new ATOM 0 HG LEU A 44 3.701 7.786 9.324 1.00 0.00 H new ATOM 0 HD11 LEU A 44 4.706 6.534 11.194 1.00 0.00 H new ATOM 0 HD12 LEU A 44 4.965 5.715 9.635 1.00 0.00 H new ATOM 0 HD13 LEU A 44 6.293 6.624 10.394 1.00 0.00 H new ATOM 0 HD21 LEU A 44 4.544 8.992 11.301 1.00 0.00 H new ATOM 0 HD22 LEU A 44 6.125 9.180 10.506 1.00 0.00 H new ATOM 0 HD23 LEU A 44 4.685 9.970 9.821 1.00 0.00 H new ATOM 603 N LYS A 45 8.378 8.533 6.644 1.00 0.00 N ATOM 604 CA LYS A 45 9.051 8.904 5.404 1.00 0.00 C ATOM 605 C LYS A 45 9.459 7.664 4.615 1.00 0.00 C ATOM 606 O LYS A 45 9.564 7.705 3.390 1.00 0.00 O ATOM 607 CB LYS A 45 10.285 9.758 5.705 1.00 0.00 C ATOM 608 CG LYS A 45 11.451 8.965 6.269 1.00 0.00 C ATOM 609 CD LYS A 45 12.546 9.879 6.791 1.00 0.00 C ATOM 610 CE LYS A 45 13.916 9.227 6.682 1.00 0.00 C ATOM 611 NZ LYS A 45 15.016 10.204 6.914 1.00 0.00 N ATOM 0 H LYS A 45 8.667 9.075 7.459 1.00 0.00 H new ATOM 0 HA LYS A 45 8.353 9.484 4.801 1.00 0.00 H new ATOM 0 HB2 LYS A 45 10.604 10.256 4.789 1.00 0.00 H new ATOM 0 HB3 LYS A 45 10.011 10.540 6.414 1.00 0.00 H new ATOM 0 HG2 LYS A 45 11.098 8.321 7.075 1.00 0.00 H new ATOM 0 HG3 LYS A 45 11.857 8.314 5.495 1.00 0.00 H new ATOM 0 HD2 LYS A 45 12.541 10.813 6.229 1.00 0.00 H new ATOM 0 HD3 LYS A 45 12.344 10.132 7.832 1.00 0.00 H new ATOM 0 HE2 LYS A 45 13.991 8.417 7.407 1.00 0.00 H new ATOM 0 HE3 LYS A 45 14.028 8.782 5.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 15.933 9.720 6.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 14.960 10.964 6.206 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 14.924 10.611 7.867 1.00 0.00 H new ATOM 625 N GLU A 46 9.685 6.563 5.325 1.00 0.00 N ATOM 626 CA GLU A 46 10.080 5.312 4.689 1.00 0.00 C ATOM 627 C GLU A 46 8.897 4.353 4.594 1.00 0.00 C ATOM 628 O GLU A 46 8.764 3.608 3.622 1.00 0.00 O ATOM 629 CB GLU A 46 11.221 4.656 5.469 1.00 0.00 C ATOM 630 CG GLU A 46 10.823 4.200 6.862 1.00 0.00 C ATOM 631 CD GLU A 46 11.989 3.626 7.644 1.00 0.00 C ATOM 632 OE1 GLU A 46 13.144 3.989 7.337 1.00 0.00 O ATOM 633 OE2 GLU A 46 11.747 2.816 8.562 1.00 0.00 O ATOM 0 H GLU A 46 9.601 6.512 6.340 1.00 0.00 H new ATOM 0 HA GLU A 46 10.423 5.539 3.680 1.00 0.00 H new ATOM 0 HB2 GLU A 46 11.588 3.798 4.906 1.00 0.00 H new ATOM 0 HB3 GLU A 46 12.048 5.362 5.549 1.00 0.00 H new ATOM 0 HG2 GLU A 46 10.403 5.043 7.410 1.00 0.00 H new ATOM 0 HG3 GLU A 46 10.038 3.448 6.783 1.00 0.00 H new ATOM 640 N HIS A 47 8.040 4.376 5.610 1.00 0.00 N ATOM 641 CA HIS A 47 6.868 3.509 5.642 1.00 0.00 C ATOM 642 C HIS A 47 5.932 3.817 4.477 1.00 0.00 C ATOM 643 O HIS A 47 4.951 4.544 4.633 1.00 0.00 O ATOM 644 CB HIS A 47 6.123 3.672 6.967 1.00 0.00 C ATOM 645 CG HIS A 47 6.880 3.148 8.148 1.00 0.00 C ATOM 646 ND1 HIS A 47 6.362 2.214 9.020 1.00 0.00 N ATOM 647 CD2 HIS A 47 8.124 3.431 8.599 1.00 0.00 C ATOM 648 CE1 HIS A 47 7.254 1.947 9.957 1.00 0.00 C ATOM 649 NE2 HIS A 47 8.333 2.673 9.724 1.00 0.00 N ATOM 0 H HIS A 47 8.135 4.986 6.422 1.00 0.00 H new ATOM 0 HA HIS A 47 7.207 2.477 5.549 1.00 0.00 H new ATOM 0 HB2 HIS A 47 5.906 4.728 7.125 1.00 0.00 H new ATOM 0 HB3 HIS A 47 5.165 3.156 6.902 1.00 0.00 H new ATOM 0 HD2 HIS A 47 8.823 4.125 8.156 1.00 0.00 H new ATOM 0 HE1 HIS A 47 7.123 1.253 10.774 1.00 0.00 H new ATOM 0 HE2 HIS A 47 9.183 2.671 10.288 1.00 0.00 H new ATOM 657 N GLN A 48 6.243 3.261 3.311 1.00 0.00 N ATOM 658 CA GLN A 48 5.431 3.479 2.120 1.00 0.00 C ATOM 659 C GLN A 48 4.136 2.676 2.190 1.00 0.00 C ATOM 660 O GLN A 48 4.128 1.467 1.952 1.00 0.00 O ATOM 661 CB GLN A 48 6.215 3.095 0.864 1.00 0.00 C ATOM 662 CG GLN A 48 7.346 4.056 0.535 1.00 0.00 C ATOM 663 CD GLN A 48 6.898 5.505 0.532 1.00 0.00 C ATOM 664 OE1 GLN A 48 6.381 6.004 -0.468 1.00 0.00 O ATOM 665 NE2 GLN A 48 7.094 6.188 1.653 1.00 0.00 N ATOM 0 H GLN A 48 7.051 2.656 3.166 1.00 0.00 H new ATOM 0 HA GLN A 48 5.179 4.538 2.072 1.00 0.00 H new ATOM 0 HB2 GLN A 48 6.626 2.094 0.994 1.00 0.00 H new ATOM 0 HB3 GLN A 48 5.530 3.050 0.018 1.00 0.00 H new ATOM 0 HG2 GLN A 48 8.148 3.929 1.262 1.00 0.00 H new ATOM 0 HG3 GLN A 48 7.758 3.805 -0.442 1.00 0.00 H new ATOM 0 HE21 GLN A 48 7.526 5.734 2.458 1.00 0.00 H new ATOM 0 HE22 GLN A 48 6.812 7.167 1.710 1.00 0.00 H new ATOM 674 N THR A 49 3.041 3.354 2.519 1.00 0.00 N ATOM 675 CA THR A 49 1.741 2.704 2.623 1.00 0.00 C ATOM 676 C THR A 49 1.100 2.535 1.250 1.00 0.00 C ATOM 677 O THR A 49 1.666 2.943 0.236 1.00 0.00 O ATOM 678 CB THR A 49 0.784 3.503 3.528 1.00 0.00 C ATOM 679 OG1 THR A 49 1.061 4.903 3.419 1.00 0.00 O ATOM 680 CG2 THR A 49 0.921 3.065 4.979 1.00 0.00 C ATOM 0 H THR A 49 3.029 4.354 2.718 1.00 0.00 H new ATOM 0 HA THR A 49 1.913 1.723 3.065 1.00 0.00 H new ATOM 0 HB THR A 49 -0.237 3.309 3.201 1.00 0.00 H new ATOM 0 HG1 THR A 49 0.447 5.404 3.996 1.00 0.00 H new ATOM 0 HG21 THR A 49 0.236 3.643 5.600 1.00 0.00 H new ATOM 0 HG22 THR A 49 0.681 2.005 5.063 1.00 0.00 H new ATOM 0 HG23 THR A 49 1.944 3.233 5.315 1.00 0.00 H new ATOM 688 N SER A 50 -0.084 1.931 1.225 1.00 0.00 N ATOM 689 CA SER A 50 -0.800 1.705 -0.025 1.00 0.00 C ATOM 690 C SER A 50 -2.305 1.641 0.216 1.00 0.00 C ATOM 691 O SER A 50 -2.775 1.155 1.245 1.00 0.00 O ATOM 692 CB SER A 50 -0.322 0.410 -0.684 1.00 0.00 C ATOM 693 OG SER A 50 -0.376 0.507 -2.097 1.00 0.00 O ATOM 0 H SER A 50 -0.567 1.590 2.056 1.00 0.00 H new ATOM 0 HA SER A 50 -0.591 2.542 -0.692 1.00 0.00 H new ATOM 0 HB2 SER A 50 0.699 0.194 -0.370 1.00 0.00 H new ATOM 0 HB3 SER A 50 -0.941 -0.422 -0.349 1.00 0.00 H new ATOM 0 HG SER A 50 -0.064 -0.333 -2.495 1.00 0.00 H new ATOM 699 N PRO A 51 -3.081 2.144 -0.756 1.00 0.00 N ATOM 700 CA PRO A 51 -4.545 2.156 -0.674 1.00 0.00 C ATOM 701 C PRO A 51 -5.143 0.758 -0.785 1.00 0.00 C ATOM 702 O PRO A 51 -5.623 0.360 -1.847 1.00 0.00 O ATOM 703 CB PRO A 51 -4.960 3.012 -1.873 1.00 0.00 C ATOM 704 CG PRO A 51 -3.834 2.881 -2.840 1.00 0.00 C ATOM 705 CD PRO A 51 -2.589 2.740 -2.009 1.00 0.00 C ATOM 0 HA PRO A 51 -4.897 2.540 0.284 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -5.896 2.660 -2.306 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -5.114 4.051 -1.583 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -3.973 2.014 -3.485 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -3.773 3.755 -3.489 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -1.851 2.101 -2.495 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -2.111 3.704 -1.835 1.00 0.00 H new ATOM 713 N TYR A 52 -5.111 0.016 0.316 1.00 0.00 N ATOM 714 CA TYR A 52 -5.648 -1.339 0.341 1.00 0.00 C ATOM 715 C TYR A 52 -7.172 -1.319 0.416 1.00 0.00 C ATOM 716 O TYR A 52 -7.761 -0.477 1.094 1.00 0.00 O ATOM 717 CB TYR A 52 -5.078 -2.114 1.530 1.00 0.00 C ATOM 718 CG TYR A 52 -5.518 -3.560 1.577 1.00 0.00 C ATOM 719 CD1 TYR A 52 -5.026 -4.487 0.665 1.00 0.00 C ATOM 720 CD2 TYR A 52 -6.424 -4.000 2.533 1.00 0.00 C ATOM 721 CE1 TYR A 52 -5.426 -5.808 0.704 1.00 0.00 C ATOM 722 CE2 TYR A 52 -6.828 -5.321 2.581 1.00 0.00 C ATOM 723 CZ TYR A 52 -6.327 -6.220 1.664 1.00 0.00 C ATOM 724 OH TYR A 52 -6.727 -7.537 1.706 1.00 0.00 O ATOM 0 H TYR A 52 -4.719 0.330 1.203 1.00 0.00 H new ATOM 0 HA TYR A 52 -5.354 -1.837 -0.583 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -3.989 -2.075 1.490 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -5.381 -1.621 2.454 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -4.319 -4.168 -0.087 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -6.820 -3.298 3.252 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -5.036 -6.515 -0.013 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -7.532 -5.647 3.332 1.00 0.00 H new ATOM 0 HH TYR A 52 -7.363 -7.663 2.441 1.00 0.00 H new ATOM 734 N HIS A 53 -7.805 -2.255 -0.284 1.00 0.00 N ATOM 735 CA HIS A 53 -9.260 -2.348 -0.297 1.00 0.00 C ATOM 736 C HIS A 53 -9.714 -3.794 -0.123 1.00 0.00 C ATOM 737 O HIS A 53 -9.799 -4.563 -1.080 1.00 0.00 O ATOM 738 CB HIS A 53 -9.817 -1.780 -1.603 1.00 0.00 C ATOM 739 CG HIS A 53 -9.862 -0.283 -1.634 1.00 0.00 C ATOM 740 ND1 HIS A 53 -8.743 0.506 -1.472 1.00 0.00 N ATOM 741 CD2 HIS A 53 -10.898 0.568 -1.813 1.00 0.00 C ATOM 742 CE1 HIS A 53 -9.090 1.779 -1.548 1.00 0.00 C ATOM 743 NE2 HIS A 53 -10.393 1.844 -1.754 1.00 0.00 N ATOM 0 H HIS A 53 -7.333 -2.960 -0.850 1.00 0.00 H new ATOM 0 HA HIS A 53 -9.644 -1.762 0.538 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -9.206 -2.134 -2.433 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -10.823 -2.169 -1.759 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -11.931 0.295 -1.973 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -8.422 2.623 -1.457 1.00 0.00 H new ATOM 0 HE2 HIS A 53 -10.936 2.702 -1.853 1.00 0.00 H new ATOM 751 N PRO A 54 -10.013 -4.174 1.128 1.00 0.00 N ATOM 752 CA PRO A 54 -10.463 -5.530 1.458 1.00 0.00 C ATOM 753 C PRO A 54 -11.864 -5.820 0.930 1.00 0.00 C ATOM 754 O PRO A 54 -12.801 -5.061 1.180 1.00 0.00 O ATOM 755 CB PRO A 54 -10.454 -5.545 2.988 1.00 0.00 C ATOM 756 CG PRO A 54 -10.625 -4.118 3.382 1.00 0.00 C ATOM 757 CD PRO A 54 -9.935 -3.310 2.318 1.00 0.00 C ATOM 0 HA PRO A 54 -9.826 -6.292 1.008 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -11.260 -6.164 3.383 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -9.520 -5.953 3.374 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -11.681 -3.855 3.449 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -10.187 -3.928 4.362 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -10.432 -2.354 2.154 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -8.902 -3.090 2.587 1.00 0.00 H new ATOM 765 N ARG A 55 -12.001 -6.922 0.200 1.00 0.00 N ATOM 766 CA ARG A 55 -13.288 -7.311 -0.363 1.00 0.00 C ATOM 767 C ARG A 55 -14.129 -8.058 0.668 1.00 0.00 C ATOM 768 O ARG A 55 -15.028 -8.821 0.315 1.00 0.00 O ATOM 769 CB ARG A 55 -13.084 -8.186 -1.601 1.00 0.00 C ATOM 770 CG ARG A 55 -12.576 -7.420 -2.811 1.00 0.00 C ATOM 771 CD ARG A 55 -12.065 -8.360 -3.891 1.00 0.00 C ATOM 772 NE ARG A 55 -10.866 -9.079 -3.468 1.00 0.00 N ATOM 773 CZ ARG A 55 -9.929 -9.504 -4.309 1.00 0.00 C ATOM 774 NH1 ARG A 55 -10.051 -9.283 -5.610 1.00 0.00 N ATOM 775 NH2 ARG A 55 -8.866 -10.151 -3.848 1.00 0.00 N ATOM 0 H ARG A 55 -11.236 -7.561 -0.015 1.00 0.00 H new ATOM 0 HA ARG A 55 -13.819 -6.404 -0.651 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -12.377 -8.980 -1.362 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -14.029 -8.666 -1.856 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -13.378 -6.802 -3.215 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -11.776 -6.745 -2.506 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -12.846 -9.076 -4.147 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -11.846 -7.790 -4.794 1.00 0.00 H new ATOM 0 HE ARG A 55 -10.741 -9.265 -2.473 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -10.866 -8.785 -5.969 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -9.330 -9.611 -6.253 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -8.768 -10.322 -2.847 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -8.147 -10.477 -4.494 1.00 0.00 H new ATOM 789 N ARG A 56 -13.829 -7.834 1.944 1.00 0.00 N ATOM 790 CA ARG A 56 -14.556 -8.487 3.026 1.00 0.00 C ATOM 791 C ARG A 56 -15.740 -7.637 3.476 1.00 0.00 C ATOM 792 O ARG A 56 -16.902 -8.016 3.323 1.00 0.00 O ATOM 793 CB ARG A 56 -13.624 -8.749 4.210 1.00 0.00 C ATOM 794 CG ARG A 56 -14.333 -8.755 5.554 1.00 0.00 C ATOM 795 CD ARG A 56 -15.030 -10.082 5.810 1.00 0.00 C ATOM 796 NE ARG A 56 -16.279 -10.197 5.062 1.00 0.00 N ATOM 797 CZ ARG A 56 -16.398 -10.883 3.930 1.00 0.00 C ATOM 798 NH1 ARG A 56 -15.349 -11.512 3.420 1.00 0.00 N ATOM 799 NH2 ARG A 56 -17.568 -10.941 3.308 1.00 0.00 N ATOM 0 H ARG A 56 -13.088 -7.205 2.253 1.00 0.00 H new ATOM 0 HA ARG A 56 -14.935 -9.439 2.653 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -13.129 -9.709 4.066 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -12.845 -7.987 4.223 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -13.612 -8.563 6.348 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -15.064 -7.947 5.585 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -14.365 -10.900 5.533 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -15.235 -10.184 6.876 1.00 0.00 H new ATOM 0 HE ARG A 56 -17.105 -9.725 5.429 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -14.448 -11.470 3.896 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -15.443 -12.038 2.551 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -18.378 -10.459 3.698 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -17.658 -11.468 2.439 1.00 0.00 H new ATOM 813 N PRO A 57 -15.442 -6.459 4.045 1.00 0.00 N ATOM 814 CA PRO A 57 -16.468 -5.531 4.529 1.00 0.00 C ATOM 815 C PRO A 57 -17.255 -4.892 3.390 1.00 0.00 C ATOM 816 O PRO A 57 -16.788 -3.946 2.755 1.00 0.00 O ATOM 817 CB PRO A 57 -15.660 -4.471 5.282 1.00 0.00 C ATOM 818 CG PRO A 57 -14.307 -4.512 4.659 1.00 0.00 C ATOM 819 CD PRO A 57 -14.079 -5.944 4.259 1.00 0.00 C ATOM 0 HA PRO A 57 -17.215 -6.033 5.144 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -16.112 -3.484 5.182 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -15.612 -4.693 6.348 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -14.256 -3.852 3.793 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -13.544 -4.177 5.361 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -13.475 -6.017 3.355 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -13.557 -6.500 5.037 1.00 0.00 H new ATOM 827 N CYS A 58 -18.450 -5.414 3.138 1.00 0.00 N ATOM 828 CA CYS A 58 -19.303 -4.894 2.074 1.00 0.00 C ATOM 829 C CYS A 58 -20.001 -3.612 2.515 1.00 0.00 C ATOM 830 O CYS A 58 -21.098 -3.652 3.071 1.00 0.00 O ATOM 831 CB CYS A 58 -20.341 -5.940 1.667 1.00 0.00 C ATOM 832 SG CYS A 58 -19.647 -7.375 0.814 1.00 0.00 S ATOM 0 H CYS A 58 -18.851 -6.197 3.655 1.00 0.00 H new ATOM 0 HA CYS A 58 -18.672 -4.666 1.215 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -20.867 -6.280 2.559 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -21.081 -5.469 1.020 1.00 0.00 H new ATOM 0 HG CYS A 58 -20.602 -8.204 0.512 1.00 0.00 H new ATOM 838 N GLN A 59 -19.356 -2.477 2.265 1.00 0.00 N ATOM 839 CA GLN A 59 -19.915 -1.183 2.639 1.00 0.00 C ATOM 840 C GLN A 59 -20.106 -0.297 1.412 1.00 0.00 C ATOM 841 O GLN A 59 -19.136 0.162 0.810 1.00 0.00 O ATOM 842 CB GLN A 59 -19.005 -0.484 3.651 1.00 0.00 C ATOM 843 CG GLN A 59 -19.563 0.835 4.161 1.00 0.00 C ATOM 844 CD GLN A 59 -18.507 1.697 4.825 1.00 0.00 C ATOM 845 OE1 GLN A 59 -18.464 1.811 6.050 1.00 0.00 O ATOM 846 NE2 GLN A 59 -17.648 2.309 4.018 1.00 0.00 N ATOM 0 H GLN A 59 -18.447 -2.427 1.805 1.00 0.00 H new ATOM 0 HA GLN A 59 -20.890 -1.355 3.095 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -18.838 -1.150 4.498 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -18.034 -0.304 3.190 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -20.005 1.384 3.330 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -20.364 0.635 4.873 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -17.721 2.186 3.008 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -16.915 2.902 4.408 1.00 0.00 H new ATOM 855 N GLU A 60 -21.362 -0.063 1.047 1.00 0.00 N ATOM 856 CA GLU A 60 -21.679 0.767 -0.109 1.00 0.00 C ATOM 857 C GLU A 60 -22.797 1.753 0.218 1.00 0.00 C ATOM 858 O GLU A 60 -23.969 1.492 -0.054 1.00 0.00 O ATOM 859 CB GLU A 60 -22.087 -0.108 -1.296 1.00 0.00 C ATOM 860 CG GLU A 60 -21.766 0.509 -2.647 1.00 0.00 C ATOM 861 CD GLU A 60 -22.180 1.965 -2.736 1.00 0.00 C ATOM 862 OE1 GLU A 60 -23.384 2.228 -2.938 1.00 0.00 O ATOM 863 OE2 GLU A 60 -21.301 2.842 -2.604 1.00 0.00 O ATOM 0 H GLU A 60 -22.176 -0.436 1.535 1.00 0.00 H new ATOM 0 HA GLU A 60 -20.786 1.333 -0.373 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -21.582 -1.071 -1.217 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -23.158 -0.304 -1.241 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -20.695 0.427 -2.834 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -22.271 -0.057 -3.430 1.00 0.00 H new ATOM 870 N HIS A 61 -22.425 2.886 0.804 1.00 0.00 N ATOM 871 CA HIS A 61 -23.395 3.912 1.170 1.00 0.00 C ATOM 872 C HIS A 61 -22.878 5.302 0.811 1.00 0.00 C ATOM 873 O HIS A 61 -21.813 5.716 1.269 1.00 0.00 O ATOM 874 CB HIS A 61 -23.706 3.841 2.665 1.00 0.00 C ATOM 875 CG HIS A 61 -22.692 4.537 3.521 1.00 0.00 C ATOM 876 ND1 HIS A 61 -21.416 4.054 3.719 1.00 0.00 N ATOM 877 CD2 HIS A 61 -22.772 5.687 4.231 1.00 0.00 C ATOM 878 CE1 HIS A 61 -20.755 4.875 4.515 1.00 0.00 C ATOM 879 NE2 HIS A 61 -21.556 5.875 4.840 1.00 0.00 N ATOM 0 H HIS A 61 -21.459 3.117 1.036 1.00 0.00 H new ATOM 0 HA HIS A 61 -24.310 3.728 0.608 1.00 0.00 H new ATOM 0 HB2 HIS A 61 -24.686 4.282 2.845 1.00 0.00 H new ATOM 0 HB3 HIS A 61 -23.767 2.795 2.966 1.00 0.00 H new ATOM 0 HD2 HIS A 61 -23.632 6.336 4.305 1.00 0.00 H new ATOM 0 HE1 HIS A 61 -19.734 4.750 4.844 1.00 0.00 H new ATOM 0 HE2 HIS A 61 -21.311 6.659 5.445 1.00 0.00 H new ATOM 887 N SER A 62 -23.638 6.017 -0.012 1.00 0.00 N ATOM 888 CA SER A 62 -23.254 7.358 -0.437 1.00 0.00 C ATOM 889 C SER A 62 -23.157 8.300 0.760 1.00 0.00 C ATOM 890 O SER A 62 -22.089 8.830 1.063 1.00 0.00 O ATOM 891 CB SER A 62 -24.262 7.904 -1.449 1.00 0.00 C ATOM 892 OG SER A 62 -23.672 8.892 -2.275 1.00 0.00 O ATOM 0 H SER A 62 -24.524 5.690 -0.398 1.00 0.00 H new ATOM 0 HA SER A 62 -22.274 7.296 -0.909 1.00 0.00 H new ATOM 0 HB2 SER A 62 -24.641 7.089 -2.066 1.00 0.00 H new ATOM 0 HB3 SER A 62 -25.117 8.329 -0.923 1.00 0.00 H new ATOM 0 HG SER A 62 -24.337 9.224 -2.914 1.00 0.00 H new ATOM 898 N GLY A 63 -24.283 8.502 1.438 1.00 0.00 N ATOM 899 CA GLY A 63 -24.305 9.380 2.594 1.00 0.00 C ATOM 900 C GLY A 63 -25.623 10.115 2.739 1.00 0.00 C ATOM 901 O GLY A 63 -26.287 10.442 1.755 1.00 0.00 O ATOM 0 H GLY A 63 -25.180 8.074 1.208 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -24.118 8.795 3.494 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -23.495 10.105 2.511 1.00 0.00 H new ATOM 905 N PRO A 64 -26.020 10.385 3.991 1.00 0.00 N ATOM 906 CA PRO A 64 -27.271 11.088 4.291 1.00 0.00 C ATOM 907 C PRO A 64 -27.221 12.557 3.886 1.00 0.00 C ATOM 908 O PRO A 64 -26.172 13.196 3.961 1.00 0.00 O ATOM 909 CB PRO A 64 -27.396 10.956 5.811 1.00 0.00 C ATOM 910 CG PRO A 64 -25.998 10.782 6.293 1.00 0.00 C ATOM 911 CD PRO A 64 -25.278 10.024 5.211 1.00 0.00 C ATOM 0 HA PRO A 64 -28.115 10.671 3.742 1.00 0.00 H new ATOM 0 HB2 PRO A 64 -27.858 11.841 6.248 1.00 0.00 H new ATOM 0 HB3 PRO A 64 -28.018 10.104 6.084 1.00 0.00 H new ATOM 0 HG2 PRO A 64 -25.525 11.747 6.474 1.00 0.00 H new ATOM 0 HG3 PRO A 64 -25.975 10.234 7.235 1.00 0.00 H new ATOM 0 HD2 PRO A 64 -24.230 10.316 5.145 1.00 0.00 H new ATOM 0 HD3 PRO A 64 -25.299 8.949 5.391 1.00 0.00 H new ATOM 919 N SER A 65 -28.362 13.087 3.457 1.00 0.00 N ATOM 920 CA SER A 65 -28.448 14.481 3.037 1.00 0.00 C ATOM 921 C SER A 65 -28.716 15.392 4.231 1.00 0.00 C ATOM 922 O SER A 65 -29.069 14.927 5.314 1.00 0.00 O ATOM 923 CB SER A 65 -29.550 14.653 1.991 1.00 0.00 C ATOM 924 OG SER A 65 -30.812 14.274 2.512 1.00 0.00 O ATOM 0 H SER A 65 -29.240 12.572 3.391 1.00 0.00 H new ATOM 0 HA SER A 65 -27.492 14.762 2.596 1.00 0.00 H new ATOM 0 HB2 SER A 65 -29.586 15.692 1.663 1.00 0.00 H new ATOM 0 HB3 SER A 65 -29.320 14.050 1.113 1.00 0.00 H new ATOM 0 HG SER A 65 -31.500 14.395 1.824 1.00 0.00 H new ATOM 930 N SER A 66 -28.547 16.694 4.023 1.00 0.00 N ATOM 931 CA SER A 66 -28.767 17.672 5.082 1.00 0.00 C ATOM 932 C SER A 66 -30.253 17.982 5.235 1.00 0.00 C ATOM 933 O SER A 66 -30.957 18.202 4.250 1.00 0.00 O ATOM 934 CB SER A 66 -27.994 18.959 4.786 1.00 0.00 C ATOM 935 OG SER A 66 -28.299 19.451 3.492 1.00 0.00 O ATOM 0 H SER A 66 -28.259 17.096 3.131 1.00 0.00 H new ATOM 0 HA SER A 66 -28.404 17.246 6.017 1.00 0.00 H new ATOM 0 HB2 SER A 66 -28.239 19.714 5.533 1.00 0.00 H new ATOM 0 HB3 SER A 66 -26.923 18.770 4.864 1.00 0.00 H new ATOM 0 HG SER A 66 -27.794 20.275 3.328 1.00 0.00 H new ATOM 941 N GLY A 67 -30.723 17.998 6.478 1.00 0.00 N ATOM 942 CA GLY A 67 -32.122 18.281 6.739 1.00 0.00 C ATOM 943 C GLY A 67 -32.323 19.095 8.002 1.00 0.00 C ATOM 944 O GLY A 67 -31.343 19.580 8.564 1.00 0.00 O ATOM 0 H GLY A 67 -30.160 17.820 7.309 1.00 0.00 H new ATOM 0 HA2 GLY A 67 -32.545 18.821 5.892 1.00 0.00 H new ATOM 0 HA3 GLY A 67 -32.670 17.342 6.824 1.00 0.00 H new TER 948 GLY A 67 HETATM 949 ZN ZN A 201 -7.536 1.174 13.450 1.00 0.00 ZN HETATM 950 ZN ZN A 401 4.315 1.210 9.675 1.00 0.00 ZN