USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 319 hydrogens (9 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 2 MED H2 : A 2 MED N : A 1 ILE C :(H bumps) USER MOD NoAdj-H: A 2 MED H : A 2 MED N : A 1 ILE C :(H bumps) USER MOD Set 1.1: A 19 LYS NZ :NH3+ 167:sc= 0.137 (180deg=0) USER MOD Set 1.2: A 20 SER OG : rot 180:sc= 0.133 USER MOD Single : A 1 ILE N :NH3+ -168:sc= -0.618 (180deg=-0.957) USER MOD Single : A 2 MED CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 7 GLN : amide:sc= -0.122 K(o=-0.12,f=-1) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -0.245 X(o=-0.24,f=-0.43) USER MOD Single : A 13 SER OG : rot 66:sc= 1.18 USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=-0.055) USER MOD Single : A 25 LYS NZ :NH3+ -160:sc= -0.0203 (180deg=-0.211) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot -109:sc= 0.289 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= -0.0574 X(o=-0.057,f=0) USER MOD Single : A 36 ASN : amide:sc= -0.337 X(o=-0.34,f=-0.068) USER MOD Single : A 37 GLN : amide:sc= -0.762 K(o=-0.76,f=-1.8) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 3.298 13.667 -6.190 1.00 0.00 N ATOM 2 CA ILE A 1 4.420 13.393 -5.257 1.00 0.00 C ATOM 3 C ILE A 1 4.456 11.922 -4.857 1.00 0.00 C ATOM 4 O ILE A 1 3.589 11.448 -4.122 1.00 0.00 O ATOM 5 CB ILE A 1 4.311 14.253 -3.983 1.00 0.00 C ATOM 6 CG1 ILE A 1 4.065 15.718 -4.350 1.00 0.00 C ATOM 7 CG2 ILE A 1 5.570 14.115 -3.141 1.00 0.00 C ATOM 8 CD1 ILE A 1 2.603 16.108 -4.334 1.00 0.00 C ATOM 0 H1 ILE A 1 3.414 14.614 -6.603 1.00 0.00 H new ATOM 0 H2 ILE A 1 3.296 12.956 -6.949 1.00 0.00 H new ATOM 0 H3 ILE A 1 2.397 13.623 -5.672 1.00 0.00 H new ATOM 0 HA ILE A 1 5.339 13.647 -5.785 1.00 0.00 H new ATOM 0 HB ILE A 1 3.465 13.899 -3.394 1.00 0.00 H new ATOM 0 HG12 ILE A 1 4.610 16.355 -3.654 1.00 0.00 H new ATOM 0 HG13 ILE A 1 4.473 15.909 -5.343 1.00 0.00 H new ATOM 0 HG21 ILE A 1 5.477 14.728 -2.245 1.00 0.00 H new ATOM 0 HG22 ILE A 1 5.704 13.072 -2.854 1.00 0.00 H new ATOM 0 HG23 ILE A 1 6.433 14.446 -3.719 1.00 0.00 H new ATOM 0 HD11 ILE A 1 2.504 17.159 -4.604 1.00 0.00 H new ATOM 0 HD12 ILE A 1 2.055 15.496 -5.051 1.00 0.00 H new ATOM 0 HD13 ILE A 1 2.195 15.950 -3.336 1.00 0.00 H new HETATM 22 N MED A 2 5.463 11.205 -5.344 1.00 0.00 N HETATM 23 CA MED A 2 5.610 9.787 -5.037 1.00 0.00 C HETATM 24 C MED A 2 5.751 8.966 -6.315 1.00 0.00 C HETATM 25 O MED A 2 6.815 8.942 -6.936 1.00 0.00 O HETATM 26 CB MED A 2 6.827 9.563 -4.138 1.00 0.00 C HETATM 27 CG MED A 2 8.074 10.296 -4.605 1.00 0.00 C HETATM 28 SD MED A 2 9.596 9.477 -4.090 1.00 0.00 S HETATM 29 CE MED A 2 9.965 10.368 -2.581 1.00 0.00 C HETATM 0 HG3 MED A 2 8.059 10.375 -5.692 1.00 0.00 H new HETATM 0 HG2 MED A 2 8.062 11.312 -4.211 1.00 0.00 H new HETATM 0 HE3 MED A 2 10.882 9.976 -2.142 1.00 0.00 H new HETATM 0 HE2 MED A 2 10.094 11.427 -2.806 1.00 0.00 H new HETATM 0 HE1 MED A 2 9.143 10.245 -1.876 1.00 0.00 H new HETATM 0 HB3 MED A 2 6.584 9.886 -3.126 1.00 0.00 H new HETATM 0 HB2 MED A 2 7.040 8.495 -4.090 1.00 0.00 H new HETATM 0 HA MED A 2 4.713 9.459 -4.512 1.00 0.00 H new ATOM 39 N PHE A 3 4.672 8.294 -6.702 1.00 0.00 N ATOM 40 CA PHE A 3 4.675 7.471 -7.907 1.00 0.00 C ATOM 41 C PHE A 3 3.473 7.793 -8.788 1.00 0.00 C ATOM 42 O PHE A 3 3.625 8.155 -9.955 1.00 0.00 O ATOM 43 CB PHE A 3 4.667 5.987 -7.535 1.00 0.00 C ATOM 44 CG PHE A 3 5.908 5.539 -6.819 1.00 0.00 C ATOM 45 CD1 PHE A 3 7.136 5.545 -7.462 1.00 0.00 C ATOM 46 CD2 PHE A 3 5.848 5.113 -5.501 1.00 0.00 C ATOM 47 CE1 PHE A 3 8.279 5.133 -6.805 1.00 0.00 C ATOM 48 CE2 PHE A 3 6.989 4.701 -4.839 1.00 0.00 C ATOM 49 CZ PHE A 3 8.206 4.711 -5.492 1.00 0.00 C ATOM 0 H PHE A 3 3.784 8.303 -6.199 1.00 0.00 H new ATOM 0 HA PHE A 3 5.583 7.693 -8.467 1.00 0.00 H new ATOM 0 HB2 PHE A 3 3.801 5.784 -6.905 1.00 0.00 H new ATOM 0 HB3 PHE A 3 4.547 5.395 -8.442 1.00 0.00 H new ATOM 0 HD1 PHE A 3 7.200 5.876 -8.488 1.00 0.00 H new ATOM 0 HD2 PHE A 3 4.899 5.103 -4.986 1.00 0.00 H new ATOM 0 HE1 PHE A 3 9.229 5.141 -7.318 1.00 0.00 H new ATOM 0 HE2 PHE A 3 6.929 4.372 -3.812 1.00 0.00 H new ATOM 0 HZ PHE A 3 9.099 4.389 -4.977 1.00 0.00 H new ATOM 59 N PHE A 4 2.277 7.657 -8.223 1.00 0.00 N ATOM 60 CA PHE A 4 1.050 7.931 -8.954 1.00 0.00 C ATOM 61 C PHE A 4 0.006 8.555 -8.031 1.00 0.00 C ATOM 62 O PHE A 4 0.340 9.095 -6.977 1.00 0.00 O ATOM 63 CB PHE A 4 0.509 6.640 -9.575 1.00 0.00 C ATOM 64 CG PHE A 4 0.049 6.803 -10.995 1.00 0.00 C ATOM 65 CD1 PHE A 4 0.946 7.155 -11.991 1.00 0.00 C ATOM 66 CD2 PHE A 4 -1.280 6.604 -11.333 1.00 0.00 C ATOM 67 CE1 PHE A 4 0.525 7.306 -13.299 1.00 0.00 C ATOM 68 CE2 PHE A 4 -1.707 6.754 -12.640 1.00 0.00 C ATOM 69 CZ PHE A 4 -0.803 7.105 -13.623 1.00 0.00 C ATOM 0 H PHE A 4 2.134 7.358 -7.258 1.00 0.00 H new ATOM 0 HA PHE A 4 1.270 8.640 -9.752 1.00 0.00 H new ATOM 0 HB2 PHE A 4 1.286 5.876 -9.539 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -0.323 6.277 -8.972 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.985 7.313 -11.743 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -1.990 6.329 -10.567 1.00 0.00 H new ATOM 0 HE1 PHE A 4 1.233 7.581 -14.067 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -2.746 6.597 -12.891 1.00 0.00 H new ATOM 0 HZ PHE A 4 -1.134 7.222 -14.644 1.00 0.00 H new ATOM 79 N GLU A 5 -1.257 8.476 -8.432 1.00 0.00 N ATOM 80 CA GLU A 5 -2.349 9.033 -7.640 1.00 0.00 C ATOM 81 C GLU A 5 -3.284 7.930 -7.154 1.00 0.00 C ATOM 82 O GLU A 5 -4.506 8.051 -7.245 1.00 0.00 O ATOM 83 CB GLU A 5 -3.132 10.059 -8.464 1.00 0.00 C ATOM 84 CG GLU A 5 -2.546 11.460 -8.405 1.00 0.00 C ATOM 85 CD GLU A 5 -1.614 11.752 -9.564 1.00 0.00 C ATOM 86 OE1 GLU A 5 -2.109 11.909 -10.699 1.00 0.00 O ATOM 87 OE2 GLU A 5 -0.388 11.823 -9.336 1.00 0.00 O ATOM 0 H GLU A 5 -1.551 8.031 -9.302 1.00 0.00 H new ATOM 0 HA GLU A 5 -1.920 9.529 -6.770 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -3.164 9.731 -9.503 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -4.162 10.089 -8.108 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -3.356 12.189 -8.403 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -2.004 11.584 -7.468 1.00 0.00 H new ATOM 94 N MET A 6 -2.700 6.852 -6.640 1.00 0.00 N ATOM 95 CA MET A 6 -3.479 5.726 -6.140 1.00 0.00 C ATOM 96 C MET A 6 -4.314 6.133 -4.930 1.00 0.00 C ATOM 97 O MET A 6 -4.204 7.256 -4.437 1.00 0.00 O ATOM 98 CB MET A 6 -2.555 4.565 -5.767 1.00 0.00 C ATOM 99 CG MET A 6 -2.218 3.656 -6.939 1.00 0.00 C ATOM 100 SD MET A 6 -0.913 2.475 -6.549 1.00 0.00 S ATOM 101 CE MET A 6 0.162 2.680 -7.966 1.00 0.00 C ATOM 0 H MET A 6 -1.690 6.735 -6.559 1.00 0.00 H new ATOM 0 HA MET A 6 -4.154 5.405 -6.933 1.00 0.00 H new ATOM 0 HB2 MET A 6 -1.631 4.966 -5.351 1.00 0.00 H new ATOM 0 HB3 MET A 6 -3.027 3.973 -4.983 1.00 0.00 H new ATOM 0 HG2 MET A 6 -3.114 3.114 -7.243 1.00 0.00 H new ATOM 0 HG3 MET A 6 -1.910 4.265 -7.789 1.00 0.00 H new ATOM 0 HE1 MET A 6 1.019 2.014 -7.872 1.00 0.00 H new ATOM 0 HE2 MET A 6 -0.386 2.439 -8.877 1.00 0.00 H new ATOM 0 HE3 MET A 6 0.508 3.712 -8.014 1.00 0.00 H new ATOM 111 N GLN A 7 -5.150 5.214 -4.458 1.00 0.00 N ATOM 112 CA GLN A 7 -6.006 5.477 -3.307 1.00 0.00 C ATOM 113 C GLN A 7 -5.698 4.508 -2.169 1.00 0.00 C ATOM 114 O GLN A 7 -4.779 3.695 -2.265 1.00 0.00 O ATOM 115 CB GLN A 7 -7.479 5.362 -3.708 1.00 0.00 C ATOM 116 CG GLN A 7 -7.936 6.457 -4.659 1.00 0.00 C ATOM 117 CD GLN A 7 -8.285 5.926 -6.036 1.00 0.00 C ATOM 118 OE1 GLN A 7 -8.856 4.843 -6.170 1.00 0.00 O ATOM 119 NE2 GLN A 7 -7.942 6.688 -7.068 1.00 0.00 N ATOM 0 H GLN A 7 -5.253 4.280 -4.855 1.00 0.00 H new ATOM 0 HA GLN A 7 -5.809 6.491 -2.959 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -7.645 4.392 -4.177 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -8.095 5.392 -2.809 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -8.806 6.960 -4.237 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -7.149 7.205 -4.751 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -7.470 7.578 -6.910 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -8.150 6.383 -8.019 1.00 0.00 H new ATOM 128 N ALA A 8 -6.471 4.600 -1.092 1.00 0.00 N ATOM 129 CA ALA A 8 -6.278 3.731 0.063 1.00 0.00 C ATOM 130 C ALA A 8 -7.007 2.404 -0.120 1.00 0.00 C ATOM 131 O ALA A 8 -8.114 2.361 -0.657 1.00 0.00 O ATOM 132 CB ALA A 8 -6.748 4.430 1.332 1.00 0.00 C ATOM 0 H ALA A 8 -7.236 5.267 -0.995 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.213 3.517 0.154 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -6.599 3.771 2.187 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.176 5.346 1.476 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.807 4.674 1.242 1.00 0.00 H new ATOM 138 N CYS A 9 -6.378 1.322 0.330 1.00 0.00 N ATOM 139 CA CYS A 9 -6.964 -0.009 0.215 1.00 0.00 C ATOM 140 C CYS A 9 -8.259 -0.110 1.016 1.00 0.00 C ATOM 141 O CYS A 9 -9.138 -0.905 0.690 1.00 0.00 O ATOM 142 CB CYS A 9 -5.973 -1.068 0.700 1.00 0.00 C ATOM 143 SG CYS A 9 -6.289 -2.738 0.043 1.00 0.00 S ATOM 0 H CYS A 9 -5.462 1.341 0.778 1.00 0.00 H new ATOM 0 HA CYS A 9 -7.194 -0.184 -0.836 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.965 -0.763 0.419 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -6.002 -1.106 1.789 1.00 0.00 H new ATOM 148 N TRP A 10 -8.369 0.699 2.063 1.00 0.00 N ATOM 149 CA TRP A 10 -9.561 0.696 2.908 1.00 0.00 C ATOM 150 C TRP A 10 -10.511 1.830 2.524 1.00 0.00 C ATOM 151 O TRP A 10 -11.670 1.844 2.936 1.00 0.00 O ATOM 152 CB TRP A 10 -9.187 0.817 4.392 1.00 0.00 C ATOM 153 CG TRP A 10 -7.784 1.280 4.637 1.00 0.00 C ATOM 154 CD1 TRP A 10 -6.628 0.569 4.484 1.00 0.00 C ATOM 155 CD2 TRP A 10 -7.404 2.573 5.080 1.00 0.00 C ATOM 156 NE1 TRP A 10 -5.548 1.358 4.811 1.00 0.00 N ATOM 157 CE2 TRP A 10 -6.004 2.597 5.180 1.00 0.00 C ATOM 158 CE3 TRP A 10 -8.128 3.712 5.399 1.00 0.00 C ATOM 159 CZ2 TRP A 10 -5.310 3.733 5.592 1.00 0.00 C ATOM 160 CZ3 TRP A 10 -7.447 4.841 5.808 1.00 0.00 C ATOM 161 CH2 TRP A 10 -6.048 4.846 5.901 1.00 0.00 C ATOM 0 H TRP A 10 -7.650 1.364 2.348 1.00 0.00 H new ATOM 0 HA TRP A 10 -10.068 -0.256 2.749 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -9.876 1.511 4.873 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -9.326 -0.153 4.870 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -6.570 -0.458 4.156 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -4.570 1.068 4.783 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -9.206 3.716 5.329 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -4.232 3.736 5.665 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -8.000 5.734 6.060 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -5.542 5.744 6.222 1.00 0.00 H new ATOM 172 N SER A 11 -10.014 2.782 1.739 1.00 0.00 N ATOM 173 CA SER A 11 -10.824 3.916 1.310 1.00 0.00 C ATOM 174 C SER A 11 -11.935 3.466 0.367 1.00 0.00 C ATOM 175 O SER A 11 -13.033 4.022 0.375 1.00 0.00 O ATOM 176 CB SER A 11 -9.948 4.963 0.620 1.00 0.00 C ATOM 177 OG SER A 11 -10.711 6.091 0.231 1.00 0.00 O ATOM 0 H SER A 11 -9.056 2.790 1.388 1.00 0.00 H new ATOM 0 HA SER A 11 -11.280 4.359 2.195 1.00 0.00 H new ATOM 0 HB2 SER A 11 -9.150 5.275 1.294 1.00 0.00 H new ATOM 0 HB3 SER A 11 -9.472 4.523 -0.256 1.00 0.00 H new ATOM 0 HG SER A 11 -10.127 6.746 -0.206 1.00 0.00 H new ATOM 183 N HIS A 12 -11.642 2.456 -0.445 1.00 0.00 N ATOM 184 CA HIS A 12 -12.616 1.931 -1.394 1.00 0.00 C ATOM 185 C HIS A 12 -13.260 0.654 -0.863 1.00 0.00 C ATOM 186 O HIS A 12 -14.399 0.672 -0.396 1.00 0.00 O ATOM 187 CB HIS A 12 -11.949 1.660 -2.744 1.00 0.00 C ATOM 188 CG HIS A 12 -12.093 2.787 -3.719 1.00 0.00 C ATOM 189 ND1 HIS A 12 -12.508 4.051 -3.354 1.00 0.00 N ATOM 190 CD2 HIS A 12 -11.875 2.838 -5.055 1.00 0.00 C ATOM 191 CE1 HIS A 12 -12.540 4.828 -4.422 1.00 0.00 C ATOM 192 NE2 HIS A 12 -12.160 4.116 -5.466 1.00 0.00 N ATOM 0 H HIS A 12 -10.738 1.985 -0.465 1.00 0.00 H new ATOM 0 HA HIS A 12 -13.397 2.680 -1.528 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -10.889 1.462 -2.583 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -12.379 0.757 -3.178 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -11.539 2.024 -5.681 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -12.828 5.869 -4.438 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -12.089 4.460 -6.424 1.00 0.00 H new ATOM 201 N SER A 13 -12.526 -0.453 -0.938 1.00 0.00 N ATOM 202 CA SER A 13 -13.028 -1.741 -0.464 1.00 0.00 C ATOM 203 C SER A 13 -12.086 -2.874 -0.863 1.00 0.00 C ATOM 204 O SER A 13 -12.377 -3.643 -1.780 1.00 0.00 O ATOM 205 CB SER A 13 -14.428 -2.012 -1.020 1.00 0.00 C ATOM 206 OG SER A 13 -15.429 -1.580 -0.116 1.00 0.00 O ATOM 0 H SER A 13 -11.582 -0.485 -1.322 1.00 0.00 H new ATOM 0 HA SER A 13 -13.081 -1.698 0.624 1.00 0.00 H new ATOM 0 HB2 SER A 13 -14.549 -1.499 -1.974 1.00 0.00 H new ATOM 0 HB3 SER A 13 -14.545 -3.078 -1.215 1.00 0.00 H new ATOM 0 HG SER A 13 -15.395 -0.604 -0.032 1.00 0.00 H new ATOM 212 N GLY A 14 -10.958 -2.975 -0.167 1.00 0.00 N ATOM 213 CA GLY A 14 -9.996 -4.015 -0.461 1.00 0.00 C ATOM 214 C GLY A 14 -9.389 -4.605 0.795 1.00 0.00 C ATOM 215 O GLY A 14 -9.834 -4.316 1.905 1.00 0.00 O ATOM 0 H GLY A 14 -10.695 -2.352 0.597 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -10.482 -4.805 -1.034 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -9.203 -3.608 -1.089 1.00 0.00 H new ATOM 219 N VAL A 15 -8.371 -5.434 0.617 1.00 0.00 N ATOM 220 CA VAL A 15 -7.695 -6.073 1.740 1.00 0.00 C ATOM 221 C VAL A 15 -6.187 -6.123 1.517 1.00 0.00 C ATOM 222 O VAL A 15 -5.713 -5.988 0.389 1.00 0.00 O ATOM 223 CB VAL A 15 -8.217 -7.505 1.969 1.00 0.00 C ATOM 224 CG1 VAL A 15 -7.736 -8.042 3.308 1.00 0.00 C ATOM 225 CG2 VAL A 15 -9.736 -7.541 1.888 1.00 0.00 C ATOM 0 H VAL A 15 -7.993 -5.682 -0.297 1.00 0.00 H new ATOM 0 HA VAL A 15 -7.909 -5.471 2.623 1.00 0.00 H new ATOM 0 HB VAL A 15 -7.819 -8.145 1.182 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -8.115 -9.054 3.451 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -6.646 -8.057 3.324 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -8.102 -7.401 4.110 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -10.085 -8.560 2.052 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -10.157 -6.886 2.651 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -10.056 -7.202 0.903 1.00 0.00 H new ATOM 235 N CYS A 16 -5.436 -6.322 2.596 1.00 0.00 N ATOM 236 CA CYS A 16 -3.982 -6.397 2.513 1.00 0.00 C ATOM 237 C CYS A 16 -3.496 -7.805 2.839 1.00 0.00 C ATOM 238 O CYS A 16 -3.457 -8.205 4.002 1.00 0.00 O ATOM 239 CB CYS A 16 -3.341 -5.387 3.467 1.00 0.00 C ATOM 240 SG CYS A 16 -3.425 -3.661 2.890 1.00 0.00 S ATOM 0 H CYS A 16 -5.811 -6.434 3.538 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.686 -6.155 1.492 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.832 -5.458 4.438 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.296 -5.658 3.617 1.00 0.00 H new ATOM 245 N ARG A 17 -3.132 -8.554 1.803 1.00 0.00 N ATOM 246 CA ARG A 17 -2.654 -9.921 1.978 1.00 0.00 C ATOM 247 C ARG A 17 -1.137 -9.992 1.850 1.00 0.00 C ATOM 248 O ARG A 17 -0.491 -9.024 1.448 1.00 0.00 O ATOM 249 CB ARG A 17 -3.306 -10.851 0.952 1.00 0.00 C ATOM 250 CG ARG A 17 -4.773 -10.548 0.695 1.00 0.00 C ATOM 251 CD ARG A 17 -5.602 -11.820 0.608 1.00 0.00 C ATOM 252 NE ARG A 17 -6.543 -11.940 1.719 1.00 0.00 N ATOM 253 CZ ARG A 17 -7.115 -13.083 2.088 1.00 0.00 C ATOM 254 NH1 ARG A 17 -6.845 -14.209 1.437 1.00 0.00 N ATOM 255 NH2 ARG A 17 -7.960 -13.103 3.109 1.00 0.00 N ATOM 0 H ARG A 17 -3.159 -8.238 0.834 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.931 -10.246 2.981 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -2.760 -10.779 0.012 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -3.212 -11.881 1.297 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.160 -9.915 1.494 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.871 -9.985 -0.233 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -6.151 -11.831 -0.334 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -4.939 -12.685 0.600 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.775 -11.097 2.243 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.196 -14.200 0.650 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.286 -15.083 1.724 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.172 -12.242 3.612 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.398 -13.980 3.391 1.00 0.00 H new ATOM 269 N ASP A 18 -0.575 -11.146 2.192 1.00 0.00 N ATOM 270 CA ASP A 18 0.862 -11.347 2.114 1.00 0.00 C ATOM 271 C ASP A 18 1.328 -11.352 0.665 1.00 0.00 C ATOM 272 O ASP A 18 0.692 -11.944 -0.205 1.00 0.00 O ATOM 273 CB ASP A 18 1.254 -12.661 2.793 1.00 0.00 C ATOM 274 CG ASP A 18 1.454 -12.502 4.288 1.00 0.00 C ATOM 275 OD1 ASP A 18 0.859 -11.572 4.871 1.00 0.00 O ATOM 276 OD2 ASP A 18 2.207 -13.307 4.876 1.00 0.00 O ATOM 0 H ASP A 18 -1.096 -11.956 2.526 1.00 0.00 H new ATOM 0 HA ASP A 18 1.349 -10.521 2.633 1.00 0.00 H new ATOM 0 HB2 ASP A 18 0.480 -13.406 2.610 1.00 0.00 H new ATOM 0 HB3 ASP A 18 2.173 -13.039 2.344 1.00 0.00 H new ATOM 281 N LYS A 19 2.443 -10.684 0.418 1.00 0.00 N ATOM 282 CA LYS A 19 3.008 -10.600 -0.923 1.00 0.00 C ATOM 283 C LYS A 19 3.466 -11.970 -1.422 1.00 0.00 C ATOM 284 O LYS A 19 3.717 -12.152 -2.614 1.00 0.00 O ATOM 285 CB LYS A 19 4.182 -9.622 -0.942 1.00 0.00 C ATOM 286 CG LYS A 19 5.244 -9.929 0.103 1.00 0.00 C ATOM 287 CD LYS A 19 6.478 -10.559 -0.523 1.00 0.00 C ATOM 288 CE LYS A 19 7.341 -11.248 0.522 1.00 0.00 C ATOM 289 NZ LYS A 19 7.922 -12.521 0.012 1.00 0.00 N ATOM 0 H LYS A 19 2.979 -10.189 1.131 1.00 0.00 H new ATOM 0 HA LYS A 19 2.226 -10.239 -1.591 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.641 -9.637 -1.930 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.806 -8.612 -0.780 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.525 -9.010 0.618 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.832 -10.603 0.855 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.175 -11.282 -1.280 1.00 0.00 H new ATOM 0 HD3 LYS A 19 7.062 -9.792 -1.031 1.00 0.00 H new ATOM 0 HE2 LYS A 19 8.145 -10.579 0.827 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.742 -11.452 1.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 8.668 -12.846 0.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 7.176 -13.244 -0.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 8.327 -12.364 -0.933 1.00 0.00 H new ATOM 303 N SER A 20 3.581 -12.931 -0.508 1.00 0.00 N ATOM 304 CA SER A 20 4.017 -14.275 -0.865 1.00 0.00 C ATOM 305 C SER A 20 2.831 -15.227 -1.010 1.00 0.00 C ATOM 306 O SER A 20 2.989 -16.444 -0.923 1.00 0.00 O ATOM 307 CB SER A 20 4.986 -14.806 0.191 1.00 0.00 C ATOM 308 OG SER A 20 6.218 -15.192 -0.392 1.00 0.00 O ATOM 0 H SER A 20 3.378 -12.802 0.483 1.00 0.00 H new ATOM 0 HA SER A 20 4.523 -14.220 -1.829 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.162 -14.039 0.945 1.00 0.00 H new ATOM 0 HB3 SER A 20 4.539 -15.659 0.702 1.00 0.00 H new ATOM 0 HG SER A 20 6.820 -15.526 0.306 1.00 0.00 H new ATOM 314 N GLU A 21 1.645 -14.669 -1.234 1.00 0.00 N ATOM 315 CA GLU A 21 0.448 -15.467 -1.392 1.00 0.00 C ATOM 316 C GLU A 21 0.333 -15.987 -2.812 1.00 0.00 C ATOM 317 O GLU A 21 0.877 -15.411 -3.755 1.00 0.00 O ATOM 318 CB GLU A 21 -0.792 -14.651 -1.034 1.00 0.00 C ATOM 319 CG GLU A 21 -1.806 -15.424 -0.209 1.00 0.00 C ATOM 320 CD GLU A 21 -3.155 -15.535 -0.892 1.00 0.00 C ATOM 321 OE1 GLU A 21 -3.862 -14.510 -0.982 1.00 0.00 O ATOM 322 OE2 GLU A 21 -3.505 -16.648 -1.338 1.00 0.00 O ATOM 0 H GLU A 21 1.494 -13.663 -1.309 1.00 0.00 H new ATOM 0 HA GLU A 21 0.518 -16.317 -0.714 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -0.486 -13.763 -0.481 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -1.268 -14.306 -1.952 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -1.420 -16.424 -0.011 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -1.932 -14.934 0.757 1.00 0.00 H new ATOM 329 N ARG A 22 -0.377 -17.086 -2.942 1.00 0.00 N ATOM 330 CA ARG A 22 -0.586 -17.732 -4.225 1.00 0.00 C ATOM 331 C ARG A 22 -1.988 -17.458 -4.765 1.00 0.00 C ATOM 332 O ARG A 22 -2.265 -17.691 -5.942 1.00 0.00 O ATOM 333 CB ARG A 22 -0.368 -19.233 -4.072 1.00 0.00 C ATOM 334 CG ARG A 22 0.984 -19.703 -4.577 1.00 0.00 C ATOM 335 CD ARG A 22 0.843 -20.739 -5.681 1.00 0.00 C ATOM 336 NE ARG A 22 0.543 -22.067 -5.150 1.00 0.00 N ATOM 337 CZ ARG A 22 0.716 -23.195 -5.835 1.00 0.00 C ATOM 338 NH1 ARG A 22 1.185 -23.161 -7.077 1.00 0.00 N ATOM 339 NH2 ARG A 22 0.419 -24.360 -5.277 1.00 0.00 N ATOM 0 H ARG A 22 -0.828 -17.561 -2.160 1.00 0.00 H new ATOM 0 HA ARG A 22 0.129 -17.324 -4.939 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.467 -19.501 -3.020 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.153 -19.763 -4.612 1.00 0.00 H new ATOM 0 HG2 ARG A 22 1.550 -18.849 -4.949 1.00 0.00 H new ATOM 0 HG3 ARG A 22 1.554 -20.127 -3.750 1.00 0.00 H new ATOM 0 HD2 ARG A 22 0.051 -20.435 -6.365 1.00 0.00 H new ATOM 0 HD3 ARG A 22 1.766 -20.780 -6.260 1.00 0.00 H new ATOM 0 HE ARG A 22 0.180 -22.133 -4.199 1.00 0.00 H new ATOM 0 HH11 ARG A 22 1.415 -22.267 -7.511 1.00 0.00 H new ATOM 0 HH12 ARG A 22 1.315 -24.029 -7.597 1.00 0.00 H new ATOM 0 HH21 ARG A 22 0.058 -24.392 -4.323 1.00 0.00 H new ATOM 0 HH22 ARG A 22 0.551 -25.225 -5.801 1.00 0.00 H new ATOM 353 N ASN A 23 -2.868 -16.968 -3.901 1.00 0.00 N ATOM 354 CA ASN A 23 -4.239 -16.669 -4.297 1.00 0.00 C ATOM 355 C ASN A 23 -4.598 -15.223 -3.968 1.00 0.00 C ATOM 356 O ASN A 23 -5.470 -14.960 -3.139 1.00 0.00 O ATOM 357 CB ASN A 23 -5.212 -17.622 -3.600 1.00 0.00 C ATOM 358 CG ASN A 23 -6.385 -17.998 -4.483 1.00 0.00 C ATOM 359 OD1 ASN A 23 -7.096 -17.132 -4.993 1.00 0.00 O ATOM 360 ND2 ASN A 23 -6.595 -19.296 -4.668 1.00 0.00 N ATOM 0 H ASN A 23 -2.658 -16.769 -2.923 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.318 -16.806 -5.375 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -4.680 -18.526 -3.302 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -5.583 -17.155 -2.687 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -7.370 -19.609 -5.252 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -5.981 -19.980 -4.226 1.00 0.00 H new ATOM 367 N CYS A 24 -3.919 -14.287 -4.623 1.00 0.00 N ATOM 368 CA CYS A 24 -4.168 -12.868 -4.397 1.00 0.00 C ATOM 369 C CYS A 24 -4.297 -12.113 -5.716 1.00 0.00 C ATOM 370 O CYS A 24 -3.392 -12.140 -6.550 1.00 0.00 O ATOM 371 CB CYS A 24 -3.043 -12.260 -3.559 1.00 0.00 C ATOM 372 SG CYS A 24 -3.561 -10.851 -2.525 1.00 0.00 S ATOM 0 H CYS A 24 -3.194 -14.485 -5.313 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.110 -12.776 -3.856 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.625 -13.034 -2.916 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.244 -11.933 -4.225 1.00 0.00 H new ATOM 377 N LYS A 25 -5.425 -11.432 -5.893 1.00 0.00 N ATOM 378 CA LYS A 25 -5.673 -10.658 -7.103 1.00 0.00 C ATOM 379 C LYS A 25 -5.347 -9.182 -6.869 1.00 0.00 C ATOM 380 O LYS A 25 -6.176 -8.432 -6.355 1.00 0.00 O ATOM 381 CB LYS A 25 -7.131 -10.806 -7.540 1.00 0.00 C ATOM 382 CG LYS A 25 -7.501 -12.220 -7.957 1.00 0.00 C ATOM 383 CD LYS A 25 -8.983 -12.337 -8.273 1.00 0.00 C ATOM 384 CE LYS A 25 -9.241 -13.374 -9.354 1.00 0.00 C ATOM 385 NZ LYS A 25 -8.769 -12.916 -10.689 1.00 0.00 N ATOM 0 H LYS A 25 -6.183 -11.401 -5.211 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.027 -11.040 -7.893 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.780 -10.496 -6.721 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.323 -10.129 -8.372 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.917 -12.507 -8.832 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.242 -12.916 -7.159 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.529 -12.608 -7.369 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.365 -11.369 -8.597 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.738 -14.305 -9.091 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.308 -13.591 -9.401 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -9.246 -13.465 -11.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -8.990 -11.907 -10.808 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -7.741 -13.056 -10.761 1.00 0.00 H new ATOM 399 N PRO A 26 -4.127 -8.744 -7.238 1.00 0.00 N ATOM 400 CA PRO A 26 -3.701 -7.352 -7.055 1.00 0.00 C ATOM 401 C PRO A 26 -4.557 -6.370 -7.848 1.00 0.00 C ATOM 402 O PRO A 26 -4.775 -6.547 -9.047 1.00 0.00 O ATOM 403 CB PRO A 26 -2.257 -7.339 -7.571 1.00 0.00 C ATOM 404 CG PRO A 26 -2.147 -8.541 -8.444 1.00 0.00 C ATOM 405 CD PRO A 26 -3.071 -9.566 -7.854 1.00 0.00 C ATOM 0 HA PRO A 26 -3.796 -7.038 -6.016 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -2.045 -6.426 -8.128 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -1.544 -7.383 -6.748 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -2.430 -8.305 -9.470 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -1.122 -8.910 -8.473 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -3.472 -10.234 -8.616 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -2.564 -10.190 -7.118 1.00 0.00 H new ATOM 413 N MET A 27 -5.035 -5.332 -7.170 1.00 0.00 N ATOM 414 CA MET A 27 -5.864 -4.316 -7.808 1.00 0.00 C ATOM 415 C MET A 27 -5.110 -2.995 -7.920 1.00 0.00 C ATOM 416 O MET A 27 -4.280 -2.668 -7.071 1.00 0.00 O ATOM 417 CB MET A 27 -7.159 -4.114 -7.017 1.00 0.00 C ATOM 418 CG MET A 27 -8.326 -4.931 -7.544 1.00 0.00 C ATOM 419 SD MET A 27 -9.850 -4.639 -6.625 1.00 0.00 S ATOM 420 CE MET A 27 -10.753 -3.613 -7.781 1.00 0.00 C ATOM 0 H MET A 27 -4.862 -5.172 -6.178 1.00 0.00 H new ATOM 0 HA MET A 27 -6.111 -4.660 -8.812 1.00 0.00 H new ATOM 0 HB2 MET A 27 -6.983 -4.378 -5.974 1.00 0.00 H new ATOM 0 HB3 MET A 27 -7.427 -3.058 -7.038 1.00 0.00 H new ATOM 0 HG2 MET A 27 -8.488 -4.690 -8.595 1.00 0.00 H new ATOM 0 HG3 MET A 27 -8.074 -5.990 -7.495 1.00 0.00 H new ATOM 0 HE1 MET A 27 -11.721 -3.349 -7.354 1.00 0.00 H new ATOM 0 HE2 MET A 27 -10.185 -2.705 -7.982 1.00 0.00 H new ATOM 0 HE3 MET A 27 -10.904 -4.160 -8.712 1.00 0.00 H new ATOM 430 N ALA A 28 -5.402 -2.240 -8.974 1.00 0.00 N ATOM 431 CA ALA A 28 -4.748 -0.955 -9.197 1.00 0.00 C ATOM 432 C ALA A 28 -5.493 0.173 -8.490 1.00 0.00 C ATOM 433 O ALA A 28 -6.394 -0.072 -7.687 1.00 0.00 O ATOM 434 CB ALA A 28 -4.646 -0.669 -10.688 1.00 0.00 C ATOM 0 H ALA A 28 -6.086 -2.495 -9.686 1.00 0.00 H new ATOM 0 HA ALA A 28 -3.744 -1.009 -8.777 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -4.156 0.293 -10.841 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -4.063 -1.454 -11.170 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -5.645 -0.640 -11.122 1.00 0.00 H new ATOM 440 N TRP A 29 -5.114 1.410 -8.801 1.00 0.00 N ATOM 441 CA TRP A 29 -5.740 2.586 -8.208 1.00 0.00 C ATOM 442 C TRP A 29 -5.915 2.426 -6.699 1.00 0.00 C ATOM 443 O TRP A 29 -6.901 2.890 -6.128 1.00 0.00 O ATOM 444 CB TRP A 29 -7.094 2.853 -8.865 1.00 0.00 C ATOM 445 CG TRP A 29 -7.184 2.375 -10.284 1.00 0.00 C ATOM 446 CD1 TRP A 29 -7.989 1.385 -10.767 1.00 0.00 C ATOM 447 CD2 TRP A 29 -6.438 2.869 -11.403 1.00 0.00 C ATOM 448 NE1 TRP A 29 -7.790 1.232 -12.117 1.00 0.00 N ATOM 449 CE2 TRP A 29 -6.843 2.131 -12.531 1.00 0.00 C ATOM 450 CE3 TRP A 29 -5.468 3.862 -11.559 1.00 0.00 C ATOM 451 CZ2 TRP A 29 -6.311 2.357 -13.798 1.00 0.00 C ATOM 452 CZ3 TRP A 29 -4.941 4.085 -12.818 1.00 0.00 C ATOM 453 CH2 TRP A 29 -5.363 3.336 -13.922 1.00 0.00 C ATOM 0 H TRP A 29 -4.370 1.623 -9.466 1.00 0.00 H new ATOM 0 HA TRP A 29 -5.081 3.436 -8.383 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -7.874 2.368 -8.278 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -7.295 3.924 -8.839 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -8.682 0.806 -10.174 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -8.269 0.558 -12.714 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -5.136 4.445 -10.712 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -6.635 1.780 -14.652 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -4.191 4.850 -12.951 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -4.932 3.535 -14.892 1.00 0.00 H new ATOM 464 N THR A 30 -4.952 1.769 -6.061 1.00 0.00 N ATOM 465 CA THR A 30 -5.003 1.553 -4.619 1.00 0.00 C ATOM 466 C THR A 30 -3.758 0.819 -4.130 1.00 0.00 C ATOM 467 O THR A 30 -3.204 -0.026 -4.834 1.00 0.00 O ATOM 468 CB THR A 30 -6.257 0.760 -4.246 1.00 0.00 C ATOM 469 OG1 THR A 30 -6.310 0.536 -2.848 1.00 0.00 O ATOM 470 CG2 THR A 30 -6.340 -0.587 -4.930 1.00 0.00 C ATOM 0 H THR A 30 -4.128 1.378 -6.518 1.00 0.00 H new ATOM 0 HA THR A 30 -5.039 2.528 -4.133 1.00 0.00 H new ATOM 0 HB THR A 30 -7.095 1.371 -4.581 1.00 0.00 H new ATOM 0 HG1 THR A 30 -6.140 -0.411 -2.662 1.00 0.00 H new ATOM 0 HG21 THR A 30 -7.253 -1.096 -4.621 1.00 0.00 H new ATOM 0 HG22 THR A 30 -6.351 -0.446 -6.011 1.00 0.00 H new ATOM 0 HG23 THR A 30 -5.476 -1.190 -4.651 1.00 0.00 H new ATOM 478 N TYR A 31 -3.326 1.148 -2.916 1.00 0.00 N ATOM 479 CA TYR A 31 -2.148 0.523 -2.326 1.00 0.00 C ATOM 480 C TYR A 31 -2.382 0.212 -0.851 1.00 0.00 C ATOM 481 O TYR A 31 -3.386 0.626 -0.273 1.00 0.00 O ATOM 482 CB TYR A 31 -0.928 1.433 -2.480 1.00 0.00 C ATOM 483 CG TYR A 31 -1.173 2.857 -2.032 1.00 0.00 C ATOM 484 CD1 TYR A 31 -1.416 3.153 -0.697 1.00 0.00 C ATOM 485 CD2 TYR A 31 -1.162 3.904 -2.945 1.00 0.00 C ATOM 486 CE1 TYR A 31 -1.642 4.453 -0.283 1.00 0.00 C ATOM 487 CE2 TYR A 31 -1.385 5.207 -2.539 1.00 0.00 C ATOM 488 CZ TYR A 31 -1.624 5.476 -1.208 1.00 0.00 C ATOM 489 OH TYR A 31 -1.847 6.770 -0.800 1.00 0.00 O ATOM 0 H TYR A 31 -3.775 1.845 -2.322 1.00 0.00 H new ATOM 0 HA TYR A 31 -1.961 -0.413 -2.853 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -0.101 1.017 -1.905 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -0.619 1.438 -3.525 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -1.429 2.354 0.030 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -0.976 3.697 -3.989 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -1.832 4.666 0.759 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -1.372 6.010 -3.261 1.00 0.00 H new ATOM 0 HH TYR A 31 -1.799 7.370 -1.574 1.00 0.00 H new ATOM 499 N CYS A 32 -1.450 -0.519 -0.247 1.00 0.00 N ATOM 500 CA CYS A 32 -1.561 -0.883 1.162 1.00 0.00 C ATOM 501 C CYS A 32 -0.703 0.028 2.029 1.00 0.00 C ATOM 502 O CYS A 32 0.185 0.725 1.535 1.00 0.00 O ATOM 503 CB CYS A 32 -1.152 -2.343 1.367 1.00 0.00 C ATOM 504 SG CYS A 32 -1.506 -3.009 3.026 1.00 0.00 S ATOM 0 H CYS A 32 -0.612 -0.870 -0.710 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.602 -0.761 1.463 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.665 -2.957 0.627 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.083 -2.437 1.173 1.00 0.00 H new ATOM 509 N GLU A 33 -0.983 0.019 3.323 1.00 0.00 N ATOM 510 CA GLU A 33 -0.249 0.846 4.277 1.00 0.00 C ATOM 511 C GLU A 33 1.091 0.215 4.646 1.00 0.00 C ATOM 512 O GLU A 33 2.036 0.914 5.010 1.00 0.00 O ATOM 513 CB GLU A 33 -1.085 1.066 5.538 1.00 0.00 C ATOM 514 CG GLU A 33 -0.442 2.013 6.536 1.00 0.00 C ATOM 515 CD GLU A 33 -1.449 2.925 7.208 1.00 0.00 C ATOM 516 OE1 GLU A 33 -2.142 3.675 6.490 1.00 0.00 O ATOM 517 OE2 GLU A 33 -1.545 2.890 8.453 1.00 0.00 O ATOM 0 H GLU A 33 -1.716 -0.554 3.741 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.052 1.807 3.802 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -2.061 1.460 5.253 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -1.258 0.105 6.022 1.00 0.00 H new ATOM 0 HG2 GLU A 33 0.081 1.433 7.296 1.00 0.00 H new ATOM 0 HG3 GLU A 33 0.307 2.619 6.026 1.00 0.00 H new ATOM 524 N ASN A 34 1.166 -1.109 4.553 1.00 0.00 N ATOM 525 CA ASN A 34 2.392 -1.828 4.882 1.00 0.00 C ATOM 526 C ASN A 34 3.287 -1.976 3.656 1.00 0.00 C ATOM 527 O ASN A 34 2.803 -2.051 2.527 1.00 0.00 O ATOM 528 CB ASN A 34 2.059 -3.208 5.453 1.00 0.00 C ATOM 529 CG ASN A 34 3.077 -3.672 6.476 1.00 0.00 C ATOM 530 OD1 ASN A 34 3.765 -4.673 6.276 1.00 0.00 O ATOM 531 ND2 ASN A 34 3.178 -2.942 7.581 1.00 0.00 N ATOM 0 H ASN A 34 0.394 -1.705 4.253 1.00 0.00 H new ATOM 0 HA ASN A 34 2.931 -1.249 5.632 1.00 0.00 H new ATOM 0 HB2 ASN A 34 1.072 -3.179 5.914 1.00 0.00 H new ATOM 0 HB3 ASN A 34 2.009 -3.932 4.640 1.00 0.00 H new ATOM 0 HD21 ASN A 34 3.846 -3.204 8.306 1.00 0.00 H new ATOM 0 HD22 ASN A 34 2.587 -2.120 7.705 1.00 0.00 H new ATOM 538 N ARG A 35 4.597 -2.016 3.887 1.00 0.00 N ATOM 539 CA ARG A 35 5.562 -2.154 2.802 1.00 0.00 C ATOM 540 C ARG A 35 5.869 -3.624 2.512 1.00 0.00 C ATOM 541 O ARG A 35 6.845 -3.936 1.829 1.00 0.00 O ATOM 542 CB ARG A 35 6.853 -1.407 3.148 1.00 0.00 C ATOM 543 CG ARG A 35 7.170 -0.268 2.192 1.00 0.00 C ATOM 544 CD ARG A 35 8.613 -0.325 1.713 1.00 0.00 C ATOM 545 NE ARG A 35 8.834 -1.420 0.771 1.00 0.00 N ATOM 546 CZ ARG A 35 9.871 -1.485 -0.061 1.00 0.00 C ATOM 547 NH1 ARG A 35 10.785 -0.523 -0.069 1.00 0.00 N ATOM 548 NH2 ARG A 35 9.996 -2.517 -0.885 1.00 0.00 N ATOM 0 H ARG A 35 5.014 -1.955 4.816 1.00 0.00 H new ATOM 0 HA ARG A 35 5.122 -1.719 1.905 1.00 0.00 H new ATOM 0 HB2 ARG A 35 6.773 -1.010 4.160 1.00 0.00 H new ATOM 0 HB3 ARG A 35 7.683 -2.113 3.147 1.00 0.00 H new ATOM 0 HG2 ARG A 35 6.499 -0.315 1.334 1.00 0.00 H new ATOM 0 HG3 ARG A 35 6.988 0.685 2.688 1.00 0.00 H new ATOM 0 HD2 ARG A 35 8.875 0.620 1.238 1.00 0.00 H new ATOM 0 HD3 ARG A 35 9.275 -0.445 2.570 1.00 0.00 H new ATOM 0 HE ARG A 35 8.153 -2.179 0.750 1.00 0.00 H new ATOM 0 HH11 ARG A 35 10.695 0.271 0.565 1.00 0.00 H new ATOM 0 HH12 ARG A 35 11.578 -0.578 -0.709 1.00 0.00 H new ATOM 0 HH21 ARG A 35 9.298 -3.260 -0.881 1.00 0.00 H new ATOM 0 HH22 ARG A 35 10.790 -2.567 -1.523 1.00 0.00 H new ATOM 562 N ASN A 36 5.034 -4.522 3.027 1.00 0.00 N ATOM 563 CA ASN A 36 5.223 -5.950 2.816 1.00 0.00 C ATOM 564 C ASN A 36 3.886 -6.638 2.558 1.00 0.00 C ATOM 565 O ASN A 36 3.775 -7.860 2.655 1.00 0.00 O ATOM 566 CB ASN A 36 5.905 -6.575 4.032 1.00 0.00 C ATOM 567 CG ASN A 36 6.718 -7.800 3.670 1.00 0.00 C ATOM 568 OD1 ASN A 36 6.552 -8.868 4.259 1.00 0.00 O ATOM 569 ND2 ASN A 36 7.606 -7.650 2.694 1.00 0.00 N ATOM 0 H ASN A 36 4.220 -4.284 3.594 1.00 0.00 H new ATOM 0 HA ASN A 36 5.858 -6.087 1.941 1.00 0.00 H new ATOM 0 HB2 ASN A 36 6.555 -5.836 4.501 1.00 0.00 H new ATOM 0 HB3 ASN A 36 5.150 -6.848 4.769 1.00 0.00 H new ATOM 0 HD21 ASN A 36 8.184 -8.439 2.405 1.00 0.00 H new ATOM 0 HD22 ASN A 36 7.710 -6.746 2.233 1.00 0.00 H new ATOM 576 N GLN A 37 2.872 -5.840 2.238 1.00 0.00 N ATOM 577 CA GLN A 37 1.542 -6.357 1.975 1.00 0.00 C ATOM 578 C GLN A 37 0.966 -5.742 0.703 1.00 0.00 C ATOM 579 O GLN A 37 1.191 -4.566 0.416 1.00 0.00 O ATOM 580 CB GLN A 37 0.636 -6.057 3.167 1.00 0.00 C ATOM 581 CG GLN A 37 -0.059 -7.286 3.722 1.00 0.00 C ATOM 582 CD GLN A 37 -0.648 -7.052 5.099 1.00 0.00 C ATOM 583 OE1 GLN A 37 -0.620 -5.937 5.617 1.00 0.00 O ATOM 584 NE2 GLN A 37 -1.188 -8.107 5.698 1.00 0.00 N ATOM 0 H GLN A 37 2.952 -4.826 2.155 1.00 0.00 H new ATOM 0 HA GLN A 37 1.603 -7.436 1.830 1.00 0.00 H new ATOM 0 HB2 GLN A 37 1.229 -5.596 3.957 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -0.117 -5.328 2.867 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -0.852 -7.590 3.039 1.00 0.00 H new ATOM 0 HG3 GLN A 37 0.653 -8.110 3.771 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -1.189 -9.014 5.231 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -1.602 -8.011 6.625 1.00 0.00 H new ATOM 593 N LYS A 38 0.228 -6.542 -0.060 1.00 0.00 N ATOM 594 CA LYS A 38 -0.373 -6.067 -1.303 1.00 0.00 C ATOM 595 C LYS A 38 -1.872 -5.850 -1.134 1.00 0.00 C ATOM 596 O LYS A 38 -2.531 -6.555 -0.370 1.00 0.00 O ATOM 597 CB LYS A 38 -0.120 -7.058 -2.447 1.00 0.00 C ATOM 598 CG LYS A 38 0.946 -8.101 -2.144 1.00 0.00 C ATOM 599 CD LYS A 38 1.456 -8.759 -3.416 1.00 0.00 C ATOM 600 CE LYS A 38 0.731 -10.066 -3.696 1.00 0.00 C ATOM 601 NZ LYS A 38 0.690 -10.378 -5.152 1.00 0.00 N ATOM 0 H LYS A 38 0.032 -7.519 0.159 1.00 0.00 H new ATOM 0 HA LYS A 38 0.095 -5.115 -1.552 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -1.054 -7.568 -2.685 1.00 0.00 H new ATOM 0 HB3 LYS A 38 0.175 -6.501 -3.337 1.00 0.00 H new ATOM 0 HG2 LYS A 38 1.777 -7.632 -1.617 1.00 0.00 H new ATOM 0 HG3 LYS A 38 0.535 -8.861 -1.479 1.00 0.00 H new ATOM 0 HD2 LYS A 38 1.322 -8.079 -4.258 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.526 -8.947 -3.326 1.00 0.00 H new ATOM 0 HE2 LYS A 38 1.228 -10.878 -3.165 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -0.286 -10.007 -3.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 0.188 -11.276 -5.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 0.193 -9.616 -5.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 1.660 -10.460 -5.517 1.00 0.00 H new ATOM 615 N CYS A 39 -2.406 -4.874 -1.860 1.00 0.00 N ATOM 616 CA CYS A 39 -3.828 -4.569 -1.799 1.00 0.00 C ATOM 617 C CYS A 39 -4.585 -5.361 -2.856 1.00 0.00 C ATOM 618 O CYS A 39 -4.582 -5.012 -4.036 1.00 0.00 O ATOM 619 CB CYS A 39 -4.066 -3.074 -1.993 1.00 0.00 C ATOM 620 SG CYS A 39 -5.819 -2.582 -1.926 1.00 0.00 S ATOM 0 H CYS A 39 -1.874 -4.281 -2.497 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.197 -4.854 -0.814 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -3.517 -2.528 -1.226 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -3.652 -2.774 -2.956 1.00 0.00 H new ATOM 625 N CYS A 40 -5.220 -6.437 -2.419 1.00 0.00 N ATOM 626 CA CYS A 40 -5.973 -7.302 -3.309 1.00 0.00 C ATOM 627 C CYS A 40 -7.467 -6.997 -3.234 1.00 0.00 C ATOM 628 O CYS A 40 -7.926 -6.318 -2.316 1.00 0.00 O ATOM 629 CB CYS A 40 -5.718 -8.760 -2.938 1.00 0.00 C ATOM 630 SG CYS A 40 -4.348 -9.534 -3.855 1.00 0.00 S ATOM 0 H CYS A 40 -5.227 -6.733 -1.443 1.00 0.00 H new ATOM 0 HA CYS A 40 -5.642 -7.121 -4.332 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -5.506 -8.820 -1.871 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -6.628 -9.333 -3.115 1.00 0.00 H new ATOM 635 N GLU A 41 -8.217 -7.507 -4.204 1.00 0.00 N ATOM 636 CA GLU A 41 -9.659 -7.291 -4.248 1.00 0.00 C ATOM 637 C GLU A 41 -10.332 -7.860 -3.003 1.00 0.00 C ATOM 638 O GLU A 41 -11.091 -7.169 -2.325 1.00 0.00 O ATOM 639 CB GLU A 41 -10.253 -7.934 -5.502 1.00 0.00 C ATOM 640 CG GLU A 41 -11.697 -7.537 -5.762 1.00 0.00 C ATOM 641 CD GLU A 41 -12.687 -8.464 -5.085 1.00 0.00 C ATOM 642 OE1 GLU A 41 -12.988 -9.533 -5.657 1.00 0.00 O ATOM 643 OE2 GLU A 41 -13.161 -8.122 -3.982 1.00 0.00 O ATOM 0 H GLU A 41 -7.851 -8.072 -4.970 1.00 0.00 H new ATOM 0 HA GLU A 41 -9.840 -6.217 -4.278 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -9.647 -7.656 -6.365 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -10.194 -9.018 -5.407 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -11.859 -6.518 -5.410 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -11.882 -7.536 -6.836 1.00 0.00 H new ATOM 650 N TYR A 42 -10.046 -9.125 -2.708 1.00 0.00 N ATOM 651 CA TYR A 42 -10.623 -9.787 -1.544 1.00 0.00 C ATOM 652 C TYR A 42 -9.554 -10.541 -0.761 1.00 0.00 C ATOM 653 O TYR A 42 -8.570 -10.989 -1.386 1.00 0.00 O ATOM 654 CB TYR A 42 -11.730 -10.750 -1.975 1.00 0.00 C ATOM 655 CG TYR A 42 -12.898 -10.802 -1.015 1.00 0.00 C ATOM 656 CD1 TYR A 42 -13.961 -9.916 -1.136 1.00 0.00 C ATOM 657 CD2 TYR A 42 -12.935 -11.738 0.010 1.00 0.00 C ATOM 658 CE1 TYR A 42 -15.028 -9.961 -0.259 1.00 0.00 C ATOM 659 CE2 TYR A 42 -14.000 -11.790 0.890 1.00 0.00 C ATOM 660 CZ TYR A 42 -15.044 -10.899 0.751 1.00 0.00 C ATOM 661 OH TYR A 42 -16.105 -10.947 1.625 1.00 0.00 O ATOM 662 OXT TYR A 42 -9.710 -10.678 0.470 1.00 0.00 O ATOM 0 H TYR A 42 -9.419 -9.711 -3.259 1.00 0.00 H new ATOM 0 HA TYR A 42 -11.049 -9.021 -0.896 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -12.093 -10.455 -2.960 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -11.310 -11.751 -2.077 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -13.953 -9.181 -1.927 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -12.119 -12.436 0.122 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -15.846 -9.264 -0.364 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -14.015 -12.524 1.682 1.00 0.00 H new ATOM 0 HH TYR A 42 -15.961 -11.666 2.276 1.00 0.00 H new TER 672 TYR A 42