USER MOD reduce.3.24.130724 H: found=0, std=0, add=319, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 319 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 19 LYS NZ :NH3+ -170:sc= -0.612 (180deg=-0.823) USER MOD Set 1.2: A 20 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 7 GLN : amide:sc= -3.8! K(o=-7.3!,f=-2) USER MOD Set 2.2: A 12 HIS : no HD1:sc= -3.52! K(o=-7.3!,f=-2) USER MOD Single : A 1 ILE N :NH3+ 167:sc= -0.242 (180deg=-1.25!) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl -128:sc= -0.615 (180deg=-3.62!) USER MOD Single : A 30 THR OG1 : rot -120:sc= -0.569 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= -9.65! K(o=-9.7!,f=-0.43) USER MOD Single : A 36 ASN : amide:sc= -0.0857 X(o=-0.086,f=0) USER MOD Single : A 37 GLN : amide:sc= -8.41! C(o=-8.4!,f=-3.9!) 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 3.558 6.803 -14.778 1.00 0.00 N ATOM 2 CA ILE A 1 4.120 7.185 -13.458 1.00 0.00 C ATOM 3 C ILE A 1 3.288 6.604 -12.319 1.00 0.00 C ATOM 4 O ILE A 1 3.585 6.827 -11.145 1.00 0.00 O ATOM 5 CB ILE A 1 4.182 8.715 -13.298 1.00 0.00 C ATOM 6 CG1 ILE A 1 3.421 9.400 -14.435 1.00 0.00 C ATOM 7 CG2 ILE A 1 5.626 9.189 -13.259 1.00 0.00 C ATOM 8 CD1 ILE A 1 2.771 10.705 -14.027 1.00 0.00 C ATOM 0 H1 ILE A 1 3.999 7.380 -15.523 1.00 0.00 H new ATOM 0 H2 ILE A 1 3.750 5.797 -14.959 1.00 0.00 H new ATOM 0 H3 ILE A 1 2.531 6.964 -14.778 1.00 0.00 H new ATOM 0 HA ILE A 1 5.130 6.778 -13.414 1.00 0.00 H new ATOM 0 HB ILE A 1 3.708 8.984 -12.354 1.00 0.00 H new ATOM 0 HG12 ILE A 1 4.108 9.588 -15.260 1.00 0.00 H new ATOM 0 HG13 ILE A 1 2.653 8.722 -14.808 1.00 0.00 H new ATOM 0 HG21 ILE A 1 5.650 10.273 -13.146 1.00 0.00 H new ATOM 0 HG22 ILE A 1 6.139 8.724 -12.417 1.00 0.00 H new ATOM 0 HG23 ILE A 1 6.126 8.910 -14.187 1.00 0.00 H new ATOM 0 HD11 ILE A 1 2.250 11.135 -14.882 1.00 0.00 H new ATOM 0 HD12 ILE A 1 2.059 10.521 -13.223 1.00 0.00 H new ATOM 0 HD13 ILE A 1 3.536 11.400 -13.682 1.00 0.00 H new ATOM 22 N MET A 2 2.245 5.860 -12.673 1.00 0.00 N ATOM 23 CA MET A 2 1.370 5.251 -11.678 1.00 0.00 C ATOM 24 C MET A 2 1.814 3.827 -11.355 1.00 0.00 C ATOM 25 O MET A 2 1.030 3.022 -10.851 1.00 0.00 O ATOM 26 CB MET A 2 -0.077 5.246 -12.176 1.00 0.00 C ATOM 27 CG MET A 2 -0.398 6.391 -13.124 1.00 0.00 C ATOM 28 SD MET A 2 -1.021 7.849 -12.263 1.00 0.00 S ATOM 29 CE MET A 2 -2.737 7.392 -12.023 1.00 0.00 C ATOM 0 H MET A 2 1.986 5.665 -13.640 1.00 0.00 H new ATOM 0 HA MET A 2 1.433 5.845 -10.766 1.00 0.00 H new ATOM 0 HB2 MET A 2 -0.275 4.301 -12.681 1.00 0.00 H new ATOM 0 HB3 MET A 2 -0.748 5.296 -11.318 1.00 0.00 H new ATOM 0 HG2 MET A 2 0.499 6.659 -13.682 1.00 0.00 H new ATOM 0 HG3 MET A 2 -1.139 6.059 -13.852 1.00 0.00 H new ATOM 0 HE1 MET A 2 -3.258 8.195 -11.501 1.00 0.00 H new ATOM 0 HE2 MET A 2 -3.208 7.223 -12.992 1.00 0.00 H new ATOM 0 HE3 MET A 2 -2.791 6.479 -11.430 1.00 0.00 H new ATOM 39 N PHE A 3 3.074 3.522 -11.650 1.00 0.00 N ATOM 40 CA PHE A 3 3.616 2.194 -11.386 1.00 0.00 C ATOM 41 C PHE A 3 4.384 2.172 -10.068 1.00 0.00 C ATOM 42 O PHE A 3 5.250 1.324 -9.855 1.00 0.00 O ATOM 43 CB PHE A 3 4.535 1.755 -12.528 1.00 0.00 C ATOM 44 CG PHE A 3 4.517 2.684 -13.709 1.00 0.00 C ATOM 45 CD1 PHE A 3 3.327 2.994 -14.348 1.00 0.00 C ATOM 46 CD2 PHE A 3 5.694 3.246 -14.181 1.00 0.00 C ATOM 47 CE1 PHE A 3 3.310 3.846 -15.435 1.00 0.00 C ATOM 48 CE2 PHE A 3 5.682 4.100 -15.268 1.00 0.00 C ATOM 49 CZ PHE A 3 4.488 4.400 -15.895 1.00 0.00 C ATOM 0 H PHE A 3 3.736 4.174 -12.070 1.00 0.00 H new ATOM 0 HA PHE A 3 2.780 1.498 -11.314 1.00 0.00 H new ATOM 0 HB2 PHE A 3 5.555 1.679 -12.153 1.00 0.00 H new ATOM 0 HB3 PHE A 3 4.241 0.758 -12.857 1.00 0.00 H new ATOM 0 HD1 PHE A 3 2.402 2.564 -13.992 1.00 0.00 H new ATOM 0 HD2 PHE A 3 6.630 3.014 -13.694 1.00 0.00 H new ATOM 0 HE1 PHE A 3 2.376 4.079 -15.925 1.00 0.00 H new ATOM 0 HE2 PHE A 3 6.605 4.532 -15.627 1.00 0.00 H new ATOM 0 HZ PHE A 3 4.476 5.067 -16.744 1.00 0.00 H new ATOM 59 N PHE A 4 4.058 3.110 -9.184 1.00 0.00 N ATOM 60 CA PHE A 4 4.713 3.198 -7.885 1.00 0.00 C ATOM 61 C PHE A 4 3.894 4.043 -6.916 1.00 0.00 C ATOM 62 O PHE A 4 4.375 5.050 -6.396 1.00 0.00 O ATOM 63 CB PHE A 4 6.115 3.793 -8.039 1.00 0.00 C ATOM 64 CG PHE A 4 6.309 4.556 -9.318 1.00 0.00 C ATOM 65 CD1 PHE A 4 6.414 3.890 -10.528 1.00 0.00 C ATOM 66 CD2 PHE A 4 6.383 5.940 -9.310 1.00 0.00 C ATOM 67 CE1 PHE A 4 6.593 4.588 -11.706 1.00 0.00 C ATOM 68 CE2 PHE A 4 6.561 6.644 -10.486 1.00 0.00 C ATOM 69 CZ PHE A 4 6.666 5.967 -11.686 1.00 0.00 C ATOM 0 H PHE A 4 3.343 3.820 -9.345 1.00 0.00 H new ATOM 0 HA PHE A 4 4.794 2.190 -7.478 1.00 0.00 H new ATOM 0 HB2 PHE A 4 6.313 4.456 -7.197 1.00 0.00 H new ATOM 0 HB3 PHE A 4 6.849 2.989 -7.991 1.00 0.00 H new ATOM 0 HD1 PHE A 4 6.355 2.812 -10.550 1.00 0.00 H new ATOM 0 HD2 PHE A 4 6.301 6.474 -8.375 1.00 0.00 H new ATOM 0 HE1 PHE A 4 6.676 4.056 -12.642 1.00 0.00 H new ATOM 0 HE2 PHE A 4 6.618 7.722 -10.467 1.00 0.00 H new ATOM 0 HZ PHE A 4 6.805 6.515 -12.606 1.00 0.00 H new ATOM 79 N GLU A 5 2.654 3.629 -6.681 1.00 0.00 N ATOM 80 CA GLU A 5 1.767 4.347 -5.775 1.00 0.00 C ATOM 81 C GLU A 5 0.540 3.508 -5.431 1.00 0.00 C ATOM 82 O GLU A 5 -0.470 3.551 -6.131 1.00 0.00 O ATOM 83 CB GLU A 5 1.330 5.673 -6.402 1.00 0.00 C ATOM 84 CG GLU A 5 1.820 6.897 -5.644 1.00 0.00 C ATOM 85 CD GLU A 5 1.446 6.857 -4.174 1.00 0.00 C ATOM 86 OE1 GLU A 5 0.699 5.940 -3.776 1.00 0.00 O ATOM 87 OE2 GLU A 5 1.901 7.745 -3.423 1.00 0.00 O ATOM 0 H GLU A 5 2.240 2.799 -7.106 1.00 0.00 H new ATOM 0 HA GLU A 5 2.316 4.548 -4.855 1.00 0.00 H new ATOM 0 HB2 GLU A 5 1.698 5.719 -7.427 1.00 0.00 H new ATOM 0 HB3 GLU A 5 0.242 5.700 -6.453 1.00 0.00 H new ATOM 0 HG2 GLU A 5 2.904 6.969 -5.738 1.00 0.00 H new ATOM 0 HG3 GLU A 5 1.400 7.794 -6.098 1.00 0.00 H new ATOM 94 N MET A 6 0.637 2.746 -4.346 1.00 0.00 N ATOM 95 CA MET A 6 -0.464 1.896 -3.909 1.00 0.00 C ATOM 96 C MET A 6 -1.568 2.728 -3.264 1.00 0.00 C ATOM 97 O MET A 6 -1.762 3.895 -3.608 1.00 0.00 O ATOM 98 CB MET A 6 0.037 0.841 -2.924 1.00 0.00 C ATOM 99 CG MET A 6 0.971 -0.182 -3.551 1.00 0.00 C ATOM 100 SD MET A 6 0.217 -1.053 -4.937 1.00 0.00 S ATOM 101 CE MET A 6 1.311 -2.466 -5.085 1.00 0.00 C ATOM 0 H MET A 6 1.466 2.700 -3.754 1.00 0.00 H new ATOM 0 HA MET A 6 -0.875 1.396 -4.786 1.00 0.00 H new ATOM 0 HB2 MET A 6 0.554 1.338 -2.104 1.00 0.00 H new ATOM 0 HB3 MET A 6 -0.819 0.323 -2.493 1.00 0.00 H new ATOM 0 HG2 MET A 6 1.877 0.320 -3.892 1.00 0.00 H new ATOM 0 HG3 MET A 6 1.273 -0.905 -2.793 1.00 0.00 H new ATOM 0 HE1 MET A 6 0.975 -3.103 -5.903 1.00 0.00 H new ATOM 0 HE2 MET A 6 2.325 -2.121 -5.287 1.00 0.00 H new ATOM 0 HE3 MET A 6 1.299 -3.034 -4.155 1.00 0.00 H new ATOM 111 N GLN A 7 -2.290 2.122 -2.326 1.00 0.00 N ATOM 112 CA GLN A 7 -3.374 2.809 -1.634 1.00 0.00 C ATOM 113 C GLN A 7 -3.413 2.415 -0.160 1.00 0.00 C ATOM 114 O GLN A 7 -2.417 2.540 0.552 1.00 0.00 O ATOM 115 CB GLN A 7 -4.716 2.485 -2.295 1.00 0.00 C ATOM 116 CG GLN A 7 -5.124 3.483 -3.365 1.00 0.00 C ATOM 117 CD GLN A 7 -6.290 2.994 -4.203 1.00 0.00 C ATOM 118 OE1 GLN A 7 -6.275 3.098 -5.429 1.00 0.00 O ATOM 119 NE2 GLN A 7 -7.309 2.459 -3.543 1.00 0.00 N ATOM 0 H GLN A 7 -2.144 1.157 -2.028 1.00 0.00 H new ATOM 0 HA GLN A 7 -3.193 3.882 -1.702 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -4.662 1.491 -2.739 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -5.490 2.450 -1.528 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -5.392 4.428 -2.892 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -4.272 3.682 -4.015 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -7.279 2.393 -2.526 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -8.122 2.114 -4.053 1.00 0.00 H new ATOM 128 N ALA A 8 -4.570 1.940 0.289 1.00 0.00 N ATOM 129 CA ALA A 8 -4.738 1.529 1.678 1.00 0.00 C ATOM 130 C ALA A 8 -5.733 0.378 1.790 1.00 0.00 C ATOM 131 O ALA A 8 -6.888 0.501 1.384 1.00 0.00 O ATOM 132 CB ALA A 8 -5.192 2.706 2.526 1.00 0.00 C ATOM 0 H ALA A 8 -5.404 1.830 -0.288 1.00 0.00 H new ATOM 0 HA ALA A 8 -3.774 1.181 2.049 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.313 2.384 3.560 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -4.445 3.499 2.478 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -6.144 3.081 2.149 1.00 0.00 H new ATOM 138 N CYS A 9 -5.276 -0.739 2.344 1.00 0.00 N ATOM 139 CA CYS A 9 -6.123 -1.915 2.508 1.00 0.00 C ATOM 140 C CYS A 9 -7.560 -1.514 2.829 1.00 0.00 C ATOM 141 O CYS A 9 -8.497 -2.263 2.557 1.00 0.00 O ATOM 142 CB CYS A 9 -5.573 -2.809 3.620 1.00 0.00 C ATOM 143 SG CYS A 9 -6.064 -4.559 3.478 1.00 0.00 S ATOM 0 H CYS A 9 -4.323 -0.855 2.688 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.122 -2.467 1.568 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.485 -2.747 3.617 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.912 -2.424 4.582 1.00 0.00 H new ATOM 148 N TRP A 10 -7.726 -0.329 3.409 1.00 0.00 N ATOM 149 CA TRP A 10 -9.049 0.164 3.766 1.00 0.00 C ATOM 150 C TRP A 10 -9.707 0.864 2.582 1.00 0.00 C ATOM 151 O TRP A 10 -10.842 0.556 2.217 1.00 0.00 O ATOM 152 CB TRP A 10 -8.950 1.129 4.948 1.00 0.00 C ATOM 153 CG TRP A 10 -7.545 1.527 5.272 1.00 0.00 C ATOM 154 CD1 TRP A 10 -6.559 0.742 5.799 1.00 0.00 C ATOM 155 CD2 TRP A 10 -6.975 2.818 5.086 1.00 0.00 C ATOM 156 NE1 TRP A 10 -5.406 1.479 5.951 1.00 0.00 N ATOM 157 CE2 TRP A 10 -5.640 2.759 5.519 1.00 0.00 C ATOM 158 CE3 TRP A 10 -7.474 4.016 4.593 1.00 0.00 C ATOM 159 CZ2 TRP A 10 -4.794 3.863 5.470 1.00 0.00 C ATOM 160 CZ3 TRP A 10 -6.638 5.117 4.543 1.00 0.00 C ATOM 161 CH2 TRP A 10 -5.309 5.033 4.979 1.00 0.00 C ATOM 0 H TRP A 10 -6.962 0.305 3.641 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.664 -0.690 4.049 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -9.532 2.024 4.727 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -9.400 0.665 5.826 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -6.668 -0.301 6.058 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -4.523 1.130 6.324 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -8.497 4.087 4.254 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.770 3.799 5.807 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -7.015 6.055 4.162 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.678 5.908 4.927 1.00 0.00 H new ATOM 172 N SER A 11 -8.985 1.809 1.988 1.00 0.00 N ATOM 173 CA SER A 11 -9.497 2.556 0.844 1.00 0.00 C ATOM 174 C SER A 11 -10.081 1.618 -0.208 1.00 0.00 C ATOM 175 O SER A 11 -10.867 2.036 -1.058 1.00 0.00 O ATOM 176 CB SER A 11 -8.383 3.403 0.226 1.00 0.00 C ATOM 177 OG SER A 11 -8.732 4.776 0.210 1.00 0.00 O ATOM 0 H SER A 11 -8.045 2.076 2.279 1.00 0.00 H new ATOM 0 HA SER A 11 -10.293 3.211 1.198 1.00 0.00 H new ATOM 0 HB2 SER A 11 -7.462 3.266 0.792 1.00 0.00 H new ATOM 0 HB3 SER A 11 -8.186 3.063 -0.791 1.00 0.00 H new ATOM 0 HG SER A 11 -8.002 5.294 -0.188 1.00 0.00 H new ATOM 183 N HIS A 12 -9.689 0.350 -0.147 1.00 0.00 N ATOM 184 CA HIS A 12 -10.175 -0.646 -1.097 1.00 0.00 C ATOM 185 C HIS A 12 -11.192 -1.578 -0.443 1.00 0.00 C ATOM 186 O HIS A 12 -12.050 -2.147 -1.117 1.00 0.00 O ATOM 187 CB HIS A 12 -9.006 -1.460 -1.658 1.00 0.00 C ATOM 188 CG HIS A 12 -8.578 -1.026 -3.025 1.00 0.00 C ATOM 189 ND1 HIS A 12 -9.223 -1.423 -4.178 1.00 0.00 N ATOM 190 CD2 HIS A 12 -7.562 -0.224 -3.423 1.00 0.00 C ATOM 191 CE1 HIS A 12 -8.623 -0.886 -5.224 1.00 0.00 C ATOM 192 NE2 HIS A 12 -7.612 -0.153 -4.795 1.00 0.00 N ATOM 0 H HIS A 12 -9.037 -0.013 0.549 1.00 0.00 H new ATOM 0 HA HIS A 12 -10.668 -0.119 -1.914 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -8.158 -1.380 -0.978 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -9.289 -2.512 -1.691 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -6.846 0.268 -2.782 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -8.910 -1.023 -6.256 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -6.973 0.379 -5.385 1.00 0.00 H new ATOM 201 N SER A 13 -11.088 -1.729 0.873 1.00 0.00 N ATOM 202 CA SER A 13 -12.001 -2.591 1.616 1.00 0.00 C ATOM 203 C SER A 13 -11.556 -4.048 1.535 1.00 0.00 C ATOM 204 O SER A 13 -12.203 -4.870 0.885 1.00 0.00 O ATOM 205 CB SER A 13 -13.423 -2.447 1.075 1.00 0.00 C ATOM 206 OG SER A 13 -14.269 -1.823 2.026 1.00 0.00 O ATOM 0 H SER A 13 -10.382 -1.267 1.446 1.00 0.00 H new ATOM 0 HA SER A 13 -11.986 -2.283 2.661 1.00 0.00 H new ATOM 0 HB2 SER A 13 -13.408 -1.861 0.156 1.00 0.00 H new ATOM 0 HB3 SER A 13 -13.820 -3.430 0.820 1.00 0.00 H new ATOM 0 HG SER A 13 -15.173 -1.741 1.656 1.00 0.00 H new ATOM 212 N GLY A 14 -10.449 -4.362 2.200 1.00 0.00 N ATOM 213 CA GLY A 14 -9.937 -5.720 2.192 1.00 0.00 C ATOM 214 C GLY A 14 -9.441 -6.160 3.555 1.00 0.00 C ATOM 215 O GLY A 14 -9.988 -5.759 4.582 1.00 0.00 O ATOM 0 H GLY A 14 -9.897 -3.700 2.745 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -10.721 -6.399 1.858 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -9.123 -5.794 1.471 1.00 0.00 H new ATOM 219 N VAL A 15 -8.402 -6.989 3.566 1.00 0.00 N ATOM 220 CA VAL A 15 -7.832 -7.485 4.812 1.00 0.00 C ATOM 221 C VAL A 15 -6.308 -7.444 4.775 1.00 0.00 C ATOM 222 O VAL A 15 -5.709 -7.196 3.730 1.00 0.00 O ATOM 223 CB VAL A 15 -8.286 -8.927 5.104 1.00 0.00 C ATOM 224 CG1 VAL A 15 -7.528 -9.496 6.292 1.00 0.00 C ATOM 225 CG2 VAL A 15 -9.788 -8.973 5.345 1.00 0.00 C ATOM 0 H VAL A 15 -7.938 -7.331 2.725 1.00 0.00 H new ATOM 0 HA VAL A 15 -8.192 -6.830 5.605 1.00 0.00 H new ATOM 0 HB VAL A 15 -8.062 -9.544 4.234 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -7.863 -10.516 6.483 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -6.460 -9.499 6.074 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -7.717 -8.882 7.172 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -10.092 -9.999 5.550 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -10.039 -8.343 6.198 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -10.310 -8.610 4.460 1.00 0.00 H new ATOM 235 N CYS A 16 -5.687 -7.686 5.925 1.00 0.00 N ATOM 236 CA CYS A 16 -4.233 -7.675 6.024 1.00 0.00 C ATOM 237 C CYS A 16 -3.740 -8.793 6.939 1.00 0.00 C ATOM 238 O CYS A 16 -4.031 -8.804 8.135 1.00 0.00 O ATOM 239 CB CYS A 16 -3.746 -6.322 6.545 1.00 0.00 C ATOM 240 SG CYS A 16 -3.985 -4.945 5.375 1.00 0.00 S ATOM 0 H CYS A 16 -6.168 -7.892 6.800 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.826 -7.840 5.027 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.270 -6.092 7.473 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.686 -6.398 6.788 1.00 0.00 H new ATOM 245 N ARG A 17 -2.991 -9.731 6.369 1.00 0.00 N ATOM 246 CA ARG A 17 -2.457 -10.852 7.133 1.00 0.00 C ATOM 247 C ARG A 17 -0.958 -11.008 6.896 1.00 0.00 C ATOM 248 O ARG A 17 -0.398 -10.401 5.984 1.00 0.00 O ATOM 249 CB ARG A 17 -3.181 -12.146 6.753 1.00 0.00 C ATOM 250 CG ARG A 17 -3.647 -12.180 5.307 1.00 0.00 C ATOM 251 CD ARG A 17 -4.775 -13.180 5.109 1.00 0.00 C ATOM 252 NE ARG A 17 -6.089 -12.557 5.246 1.00 0.00 N ATOM 253 CZ ARG A 17 -6.926 -12.817 6.245 1.00 0.00 C ATOM 254 NH1 ARG A 17 -6.587 -13.686 7.187 1.00 0.00 N ATOM 255 NH2 ARG A 17 -8.104 -12.211 6.300 1.00 0.00 N ATOM 0 H ARG A 17 -2.740 -9.737 5.380 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.620 -10.648 8.191 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -2.516 -12.991 6.932 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -4.043 -12.276 7.407 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -3.983 -11.187 5.008 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -2.810 -12.441 4.660 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -4.689 -13.632 4.121 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -4.678 -13.985 5.837 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.380 -11.885 4.536 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.683 -14.156 7.146 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.230 -13.885 7.953 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.369 -11.544 5.575 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.745 -12.412 7.067 1.00 0.00 H new ATOM 269 N ASP A 18 -0.314 -11.823 7.725 1.00 0.00 N ATOM 270 CA ASP A 18 1.119 -12.056 7.607 1.00 0.00 C ATOM 271 C ASP A 18 1.553 -12.056 6.146 1.00 0.00 C ATOM 272 O ASP A 18 0.914 -12.674 5.294 1.00 0.00 O ATOM 273 CB ASP A 18 1.498 -13.384 8.264 1.00 0.00 C ATOM 274 CG ASP A 18 2.654 -13.241 9.233 1.00 0.00 C ATOM 275 OD1 ASP A 18 2.975 -12.093 9.609 1.00 0.00 O ATOM 276 OD2 ASP A 18 3.239 -14.275 9.618 1.00 0.00 O ATOM 0 H ASP A 18 -0.763 -12.333 8.486 1.00 0.00 H new ATOM 0 HA ASP A 18 1.636 -11.245 8.120 1.00 0.00 H new ATOM 0 HB2 ASP A 18 0.633 -13.785 8.792 1.00 0.00 H new ATOM 0 HB3 ASP A 18 1.763 -14.106 7.491 1.00 0.00 H new ATOM 281 N LYS A 19 2.644 -11.356 5.865 1.00 0.00 N ATOM 282 CA LYS A 19 3.173 -11.265 4.507 1.00 0.00 C ATOM 283 C LYS A 19 3.412 -12.653 3.918 1.00 0.00 C ATOM 284 O LYS A 19 3.497 -12.812 2.702 1.00 0.00 O ATOM 285 CB LYS A 19 4.477 -10.465 4.498 1.00 0.00 C ATOM 286 CG LYS A 19 5.722 -11.333 4.411 1.00 0.00 C ATOM 287 CD LYS A 19 6.448 -11.135 3.091 1.00 0.00 C ATOM 288 CE LYS A 19 7.523 -12.188 2.883 1.00 0.00 C ATOM 289 NZ LYS A 19 7.668 -13.076 4.069 1.00 0.00 N ATOM 0 H LYS A 19 3.183 -10.841 6.561 1.00 0.00 H new ATOM 0 HA LYS A 19 2.434 -10.752 3.892 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.465 -9.776 3.654 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.529 -9.860 5.403 1.00 0.00 H new ATOM 0 HG2 LYS A 19 6.393 -11.093 5.236 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.444 -12.381 4.521 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.732 -11.178 2.271 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.900 -10.143 3.068 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.278 -12.789 2.007 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.475 -11.699 2.677 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 8.517 -13.667 3.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 7.759 -12.496 4.928 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.830 -13.686 4.150 1.00 0.00 H new ATOM 303 N SER A 20 3.523 -13.650 4.789 1.00 0.00 N ATOM 304 CA SER A 20 3.757 -15.021 4.351 1.00 0.00 C ATOM 305 C SER A 20 2.507 -15.875 4.530 1.00 0.00 C ATOM 306 O SER A 20 2.581 -17.103 4.571 1.00 0.00 O ATOM 307 CB SER A 20 4.919 -15.633 5.133 1.00 0.00 C ATOM 308 OG SER A 20 5.900 -16.165 4.260 1.00 0.00 O ATOM 0 H SER A 20 3.455 -13.535 5.800 1.00 0.00 H new ATOM 0 HA SER A 20 4.008 -14.998 3.291 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.370 -14.874 5.772 1.00 0.00 H new ATOM 0 HB3 SER A 20 4.546 -16.420 5.788 1.00 0.00 H new ATOM 0 HG SER A 20 6.633 -16.549 4.786 1.00 0.00 H new ATOM 314 N GLU A 21 1.359 -15.217 4.638 1.00 0.00 N ATOM 315 CA GLU A 21 0.098 -15.910 4.814 1.00 0.00 C ATOM 316 C GLU A 21 -0.216 -16.778 3.610 1.00 0.00 C ATOM 317 O GLU A 21 0.222 -16.508 2.491 1.00 0.00 O ATOM 318 CB GLU A 21 -1.037 -14.912 5.041 1.00 0.00 C ATOM 319 CG GLU A 21 -1.975 -15.303 6.170 1.00 0.00 C ATOM 320 CD GLU A 21 -3.354 -15.687 5.675 1.00 0.00 C ATOM 321 OE1 GLU A 21 -3.666 -15.404 4.500 1.00 0.00 O ATOM 322 OE2 GLU A 21 -4.127 -16.274 6.464 1.00 0.00 O ATOM 0 H GLU A 21 1.280 -14.201 4.606 1.00 0.00 H new ATOM 0 HA GLU A 21 0.189 -16.550 5.692 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -0.610 -13.933 5.257 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -1.612 -14.813 4.120 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -1.545 -16.139 6.721 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -2.063 -14.471 6.869 1.00 0.00 H new ATOM 329 N ARG A 22 -0.977 -17.822 3.863 1.00 0.00 N ATOM 330 CA ARG A 22 -1.373 -18.763 2.833 1.00 0.00 C ATOM 331 C ARG A 22 -2.732 -18.396 2.251 1.00 0.00 C ATOM 332 O ARG A 22 -3.096 -18.837 1.160 1.00 0.00 O ATOM 333 CB ARG A 22 -1.422 -20.172 3.417 1.00 0.00 C ATOM 334 CG ARG A 22 -0.184 -20.996 3.113 1.00 0.00 C ATOM 335 CD ARG A 22 -0.502 -22.163 2.192 1.00 0.00 C ATOM 336 NE ARG A 22 -1.669 -21.897 1.356 1.00 0.00 N ATOM 337 CZ ARG A 22 -2.603 -22.802 1.086 1.00 0.00 C ATOM 338 NH1 ARG A 22 -2.506 -24.028 1.583 1.00 0.00 N ATOM 339 NH2 ARG A 22 -3.635 -22.485 0.317 1.00 0.00 N ATOM 0 H ARG A 22 -1.340 -18.044 4.790 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.637 -18.725 2.030 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.548 -20.105 4.498 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.298 -20.689 3.026 1.00 0.00 H new ATOM 0 HG2 ARG A 22 0.572 -20.361 2.650 1.00 0.00 H new ATOM 0 HG3 ARG A 22 0.242 -21.371 4.044 1.00 0.00 H new ATOM 0 HD2 ARG A 22 0.360 -22.369 1.557 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.680 -23.058 2.789 1.00 0.00 H new ATOM 0 HE ARG A 22 -1.773 -20.964 0.957 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -1.713 -24.277 2.174 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -3.225 -24.721 1.374 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -3.713 -21.544 -0.069 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -4.351 -23.182 0.111 1.00 0.00 H new ATOM 353 N ASN A 23 -3.477 -17.582 2.987 1.00 0.00 N ATOM 354 CA ASN A 23 -4.800 -17.152 2.552 1.00 0.00 C ATOM 355 C ASN A 23 -4.871 -15.630 2.458 1.00 0.00 C ATOM 356 O ASN A 23 -5.618 -14.987 3.195 1.00 0.00 O ATOM 357 CB ASN A 23 -5.870 -17.664 3.517 1.00 0.00 C ATOM 358 CG ASN A 23 -7.190 -17.940 2.824 1.00 0.00 C ATOM 359 OD1 ASN A 23 -8.125 -17.145 2.907 1.00 0.00 O ATOM 360 ND2 ASN A 23 -7.271 -19.073 2.136 1.00 0.00 N ATOM 0 H ASN A 23 -3.187 -17.205 3.890 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.984 -17.571 1.563 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -5.516 -18.577 3.996 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -6.024 -16.929 4.307 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -8.134 -19.313 1.649 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -6.470 -19.703 2.095 1.00 0.00 H new ATOM 367 N CYS A 24 -4.088 -15.064 1.546 1.00 0.00 N ATOM 368 CA CYS A 24 -4.061 -13.619 1.354 1.00 0.00 C ATOM 369 C CYS A 24 -4.168 -13.265 -0.124 1.00 0.00 C ATOM 370 O CYS A 24 -3.162 -13.196 -0.832 1.00 0.00 O ATOM 371 CB CYS A 24 -2.777 -13.031 1.941 1.00 0.00 C ATOM 372 SG CYS A 24 -2.954 -11.324 2.553 1.00 0.00 S ATOM 0 H CYS A 24 -3.464 -15.584 0.929 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.919 -13.191 1.873 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.440 -13.666 2.760 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.998 -13.054 1.179 1.00 0.00 H new ATOM 377 N LYS A 25 -5.392 -13.037 -0.587 1.00 0.00 N ATOM 378 CA LYS A 25 -5.630 -12.687 -1.981 1.00 0.00 C ATOM 379 C LYS A 25 -4.847 -11.436 -2.364 1.00 0.00 C ATOM 380 O LYS A 25 -5.239 -10.318 -2.032 1.00 0.00 O ATOM 381 CB LYS A 25 -7.124 -12.466 -2.227 1.00 0.00 C ATOM 382 CG LYS A 25 -7.966 -13.713 -2.013 1.00 0.00 C ATOM 383 CD LYS A 25 -9.212 -13.700 -2.885 1.00 0.00 C ATOM 384 CE LYS A 25 -9.311 -14.954 -3.736 1.00 0.00 C ATOM 385 NZ LYS A 25 -10.435 -15.831 -3.306 1.00 0.00 N ATOM 0 H LYS A 25 -6.235 -13.089 -0.016 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.288 -13.514 -2.603 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.481 -11.678 -1.563 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.267 -12.112 -3.248 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.371 -14.598 -2.239 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -8.255 -13.783 -0.964 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.097 -13.616 -2.255 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.196 -12.822 -3.530 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.449 -14.674 -4.780 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.375 -15.508 -3.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.468 -16.676 -3.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -10.291 -16.120 -2.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -11.332 -15.311 -3.388 1.00 0.00 H new ATOM 399 N PRO A 26 -3.723 -11.615 -3.073 1.00 0.00 N ATOM 400 CA PRO A 26 -2.873 -10.505 -3.508 1.00 0.00 C ATOM 401 C PRO A 26 -3.678 -9.335 -4.060 1.00 0.00 C ATOM 402 O PRO A 26 -4.092 -9.344 -5.219 1.00 0.00 O ATOM 403 CB PRO A 26 -2.021 -11.138 -4.604 1.00 0.00 C ATOM 404 CG PRO A 26 -1.904 -12.569 -4.208 1.00 0.00 C ATOM 405 CD PRO A 26 -3.193 -12.920 -3.508 1.00 0.00 C ATOM 0 HA PRO A 26 -2.296 -10.080 -2.687 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -2.491 -11.034 -5.582 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -1.042 -10.663 -4.669 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -1.750 -13.203 -5.081 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -1.049 -12.722 -3.549 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -3.886 -13.430 -4.177 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -3.020 -13.584 -2.661 1.00 0.00 H new ATOM 413 N MET A 27 -3.894 -8.324 -3.222 1.00 0.00 N ATOM 414 CA MET A 27 -4.648 -7.144 -3.627 1.00 0.00 C ATOM 415 C MET A 27 -3.714 -5.958 -3.851 1.00 0.00 C ATOM 416 O MET A 27 -3.602 -5.073 -3.003 1.00 0.00 O ATOM 417 CB MET A 27 -5.691 -6.790 -2.565 1.00 0.00 C ATOM 418 CG MET A 27 -6.947 -6.152 -3.134 1.00 0.00 C ATOM 419 SD MET A 27 -7.160 -6.487 -4.893 1.00 0.00 S ATOM 420 CE MET A 27 -8.925 -6.792 -4.969 1.00 0.00 C ATOM 0 H MET A 27 -3.557 -8.300 -2.259 1.00 0.00 H new ATOM 0 HA MET A 27 -5.156 -7.370 -4.564 1.00 0.00 H new ATOM 0 HB2 MET A 27 -5.967 -7.695 -2.023 1.00 0.00 H new ATOM 0 HB3 MET A 27 -5.244 -6.109 -1.841 1.00 0.00 H new ATOM 0 HG2 MET A 27 -7.816 -6.522 -2.590 1.00 0.00 H new ATOM 0 HG3 MET A 27 -6.906 -5.074 -2.976 1.00 0.00 H new ATOM 0 HE1 MET A 27 -9.109 -7.741 -5.473 1.00 0.00 H new ATOM 0 HE2 MET A 27 -9.331 -6.834 -3.958 1.00 0.00 H new ATOM 0 HE3 MET A 27 -9.410 -5.987 -5.522 1.00 0.00 H new ATOM 430 N ALA A 28 -3.042 -5.952 -4.999 1.00 0.00 N ATOM 431 CA ALA A 28 -2.115 -4.881 -5.336 1.00 0.00 C ATOM 432 C ALA A 28 -2.746 -3.513 -5.109 1.00 0.00 C ATOM 433 O ALA A 28 -3.836 -3.404 -4.549 1.00 0.00 O ATOM 434 CB ALA A 28 -1.660 -5.017 -6.781 1.00 0.00 C ATOM 0 H ALA A 28 -3.124 -6.678 -5.711 1.00 0.00 H new ATOM 0 HA ALA A 28 -1.249 -4.965 -4.680 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -0.967 -4.211 -7.022 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.161 -5.977 -6.917 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -2.525 -4.961 -7.442 1.00 0.00 H new ATOM 440 N TRP A 29 -2.054 -2.474 -5.558 1.00 0.00 N ATOM 441 CA TRP A 29 -2.534 -1.114 -5.419 1.00 0.00 C ATOM 442 C TRP A 29 -3.225 -0.903 -4.078 1.00 0.00 C ATOM 443 O TRP A 29 -4.449 -0.802 -4.007 1.00 0.00 O ATOM 444 CB TRP A 29 -3.482 -0.783 -6.565 1.00 0.00 C ATOM 445 CG TRP A 29 -2.910 -1.099 -7.912 1.00 0.00 C ATOM 446 CD1 TRP A 29 -3.463 -1.891 -8.876 1.00 0.00 C ATOM 447 CD2 TRP A 29 -1.666 -0.629 -8.440 1.00 0.00 C ATOM 448 NE1 TRP A 29 -2.638 -1.939 -9.977 1.00 0.00 N ATOM 449 CE2 TRP A 29 -1.528 -1.172 -9.732 1.00 0.00 C ATOM 450 CE3 TRP A 29 -0.656 0.199 -7.947 1.00 0.00 C ATOM 451 CZ2 TRP A 29 -0.421 -0.910 -10.535 1.00 0.00 C ATOM 452 CZ3 TRP A 29 0.443 0.457 -8.745 1.00 0.00 C ATOM 453 CH2 TRP A 29 0.552 -0.097 -10.025 1.00 0.00 C ATOM 0 H TRP A 29 -1.151 -2.554 -6.025 1.00 0.00 H new ATOM 0 HA TRP A 29 -1.676 -0.442 -5.456 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -4.411 -1.338 -6.432 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -3.735 0.276 -6.524 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -4.409 -2.405 -8.788 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -2.822 -2.460 -10.834 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -0.732 0.630 -6.960 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -0.334 -1.334 -11.525 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 1.230 1.097 -8.374 1.00 0.00 H new ATOM 0 HH2 TRP A 29 1.424 0.123 -10.623 1.00 0.00 H new ATOM 464 N THR A 30 -2.428 -0.834 -3.018 1.00 0.00 N ATOM 465 CA THR A 30 -2.956 -0.630 -1.674 1.00 0.00 C ATOM 466 C THR A 30 -1.953 -1.083 -0.618 1.00 0.00 C ATOM 467 O THR A 30 -1.257 -2.083 -0.796 1.00 0.00 O ATOM 468 CB THR A 30 -4.271 -1.390 -1.500 1.00 0.00 C ATOM 469 OG1 THR A 30 -4.523 -1.649 -0.130 1.00 0.00 O ATOM 470 CG2 THR A 30 -4.298 -2.713 -2.230 1.00 0.00 C ATOM 0 H THR A 30 -1.412 -0.916 -3.063 1.00 0.00 H new ATOM 0 HA THR A 30 -3.138 0.437 -1.542 1.00 0.00 H new ATOM 0 HB THR A 30 -5.037 -0.743 -1.927 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.583 -2.616 0.014 1.00 0.00 H new ATOM 0 HG21 THR A 30 -5.259 -3.200 -2.065 1.00 0.00 H new ATOM 0 HG22 THR A 30 -4.156 -2.543 -3.297 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.498 -3.352 -1.855 1.00 0.00 H new ATOM 478 N TYR A 31 -1.883 -0.340 0.481 1.00 0.00 N ATOM 479 CA TYR A 31 -0.966 -0.666 1.569 1.00 0.00 C ATOM 480 C TYR A 31 -1.697 -0.675 2.908 1.00 0.00 C ATOM 481 O TYR A 31 -2.781 -0.105 3.038 1.00 0.00 O ATOM 482 CB TYR A 31 0.186 0.341 1.610 1.00 0.00 C ATOM 483 CG TYR A 31 -0.179 1.656 2.260 1.00 0.00 C ATOM 484 CD1 TYR A 31 -0.659 1.700 3.564 1.00 0.00 C ATOM 485 CD2 TYR A 31 -0.041 2.854 1.570 1.00 0.00 C ATOM 486 CE1 TYR A 31 -0.994 2.900 4.160 1.00 0.00 C ATOM 487 CE2 TYR A 31 -0.372 4.059 2.161 1.00 0.00 C ATOM 488 CZ TYR A 31 -0.848 4.076 3.455 1.00 0.00 C ATOM 489 OH TYR A 31 -1.180 5.274 4.046 1.00 0.00 O ATOM 0 H TYR A 31 -2.450 0.492 0.643 1.00 0.00 H new ATOM 0 HA TYR A 31 -0.562 -1.662 1.388 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.024 -0.101 2.150 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.527 0.531 0.592 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -0.772 0.781 4.120 1.00 0.00 H new ATOM 0 HD2 TYR A 31 0.331 2.844 0.556 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -1.368 2.917 5.173 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -0.258 4.982 1.612 1.00 0.00 H new ATOM 0 HH TYR A 31 -1.017 6.006 3.415 1.00 0.00 H new ATOM 499 N CYS A 32 -1.099 -1.325 3.899 1.00 0.00 N ATOM 500 CA CYS A 32 -1.695 -1.409 5.228 1.00 0.00 C ATOM 501 C CYS A 32 -0.882 -0.610 6.241 1.00 0.00 C ATOM 502 O CYS A 32 -0.118 0.284 5.874 1.00 0.00 O ATOM 503 CB CYS A 32 -1.793 -2.870 5.674 1.00 0.00 C ATOM 504 SG CYS A 32 -3.393 -3.311 6.424 1.00 0.00 S ATOM 0 H CYS A 32 -0.202 -1.802 3.808 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.697 -0.983 5.177 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.617 -3.514 4.813 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.999 -3.074 6.392 1.00 0.00 H new ATOM 509 N GLU A 33 -1.054 -0.937 7.518 1.00 0.00 N ATOM 510 CA GLU A 33 -0.336 -0.251 8.586 1.00 0.00 C ATOM 511 C GLU A 33 1.046 -0.861 8.794 1.00 0.00 C ATOM 512 O GLU A 33 2.019 -0.149 9.046 1.00 0.00 O ATOM 513 CB GLU A 33 -1.136 -0.317 9.890 1.00 0.00 C ATOM 514 CG GLU A 33 -2.635 -0.170 9.692 1.00 0.00 C ATOM 515 CD GLU A 33 -3.113 1.254 9.909 1.00 0.00 C ATOM 516 OE1 GLU A 33 -2.886 2.098 9.017 1.00 0.00 O ATOM 517 OE2 GLU A 33 -3.715 1.523 10.969 1.00 0.00 O ATOM 0 H GLU A 33 -1.684 -1.672 7.838 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.212 0.792 8.294 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -0.935 -1.268 10.382 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -0.788 0.469 10.560 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -2.898 -0.488 8.683 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -3.156 -0.834 10.382 1.00 0.00 H new ATOM 524 N ASN A 34 1.125 -2.183 8.687 1.00 0.00 N ATOM 525 CA ASN A 34 2.389 -2.890 8.864 1.00 0.00 C ATOM 526 C ASN A 34 3.065 -3.138 7.519 1.00 0.00 C ATOM 527 O ASN A 34 2.449 -3.660 6.592 1.00 0.00 O ATOM 528 CB ASN A 34 2.157 -4.219 9.585 1.00 0.00 C ATOM 529 CG ASN A 34 3.425 -4.761 10.217 1.00 0.00 C ATOM 530 OD1 ASN A 34 3.436 -5.142 11.387 1.00 0.00 O ATOM 531 ND2 ASN A 34 4.502 -4.800 9.442 1.00 0.00 N ATOM 0 H ASN A 34 0.330 -2.787 8.479 1.00 0.00 H new ATOM 0 HA ASN A 34 3.045 -2.266 9.471 1.00 0.00 H new ATOM 0 HB2 ASN A 34 1.399 -4.084 10.356 1.00 0.00 H new ATOM 0 HB3 ASN A 34 1.765 -4.950 8.878 1.00 0.00 H new ATOM 0 HD21 ASN A 34 5.383 -5.156 9.811 1.00 0.00 H new ATOM 0 HD22 ASN A 34 4.448 -4.474 8.477 1.00 0.00 H new ATOM 538 N ARG A 35 4.335 -2.765 7.427 1.00 0.00 N ATOM 539 CA ARG A 35 5.098 -2.948 6.198 1.00 0.00 C ATOM 540 C ARG A 35 5.533 -4.402 6.045 1.00 0.00 C ATOM 541 O ARG A 35 6.437 -4.714 5.269 1.00 0.00 O ATOM 542 CB ARG A 35 6.322 -2.035 6.196 1.00 0.00 C ATOM 543 CG ARG A 35 6.301 -0.991 5.090 1.00 0.00 C ATOM 544 CD ARG A 35 7.470 -1.167 4.134 1.00 0.00 C ATOM 545 NE ARG A 35 8.589 -0.291 4.471 1.00 0.00 N ATOM 546 CZ ARG A 35 8.972 0.736 3.721 1.00 0.00 C ATOM 547 NH1 ARG A 35 8.328 1.014 2.595 1.00 0.00 N ATOM 548 NH2 ARG A 35 10.000 1.486 4.095 1.00 0.00 N ATOM 0 H ARG A 35 4.859 -2.334 8.189 1.00 0.00 H new ATOM 0 HA ARG A 35 4.458 -2.687 5.356 1.00 0.00 H new ATOM 0 HB2 ARG A 35 6.390 -1.530 7.160 1.00 0.00 H new ATOM 0 HB3 ARG A 35 7.220 -2.645 6.092 1.00 0.00 H new ATOM 0 HG2 ARG A 35 5.364 -1.064 4.538 1.00 0.00 H new ATOM 0 HG3 ARG A 35 6.336 0.006 5.529 1.00 0.00 H new ATOM 0 HD2 ARG A 35 7.803 -2.205 4.155 1.00 0.00 H new ATOM 0 HD3 ARG A 35 7.140 -0.959 3.116 1.00 0.00 H new ATOM 0 HE ARG A 35 9.105 -0.478 5.330 1.00 0.00 H new ATOM 0 HH11 ARG A 35 7.538 0.439 2.304 1.00 0.00 H new ATOM 0 HH12 ARG A 35 8.623 1.803 2.020 1.00 0.00 H new ATOM 0 HH21 ARG A 35 10.498 1.274 4.960 1.00 0.00 H new ATOM 0 HH22 ARG A 35 10.293 2.274 3.518 1.00 0.00 H new ATOM 562 N ASN A 36 4.879 -5.287 6.790 1.00 0.00 N ATOM 563 CA ASN A 36 5.191 -6.709 6.743 1.00 0.00 C ATOM 564 C ASN A 36 3.920 -7.524 6.541 1.00 0.00 C ATOM 565 O ASN A 36 3.956 -8.754 6.500 1.00 0.00 O ATOM 566 CB ASN A 36 5.889 -7.141 8.033 1.00 0.00 C ATOM 567 CG ASN A 36 6.810 -8.325 7.823 1.00 0.00 C ATOM 568 OD1 ASN A 36 6.618 -9.388 8.412 1.00 0.00 O ATOM 569 ND2 ASN A 36 7.817 -8.145 6.977 1.00 0.00 N ATOM 0 H ASN A 36 4.128 -5.042 7.435 1.00 0.00 H new ATOM 0 HA ASN A 36 5.861 -6.889 5.902 1.00 0.00 H new ATOM 0 HB2 ASN A 36 6.463 -6.304 8.430 1.00 0.00 H new ATOM 0 HB3 ASN A 36 5.138 -7.396 8.781 1.00 0.00 H new ATOM 0 HD21 ASN A 36 8.471 -8.906 6.793 1.00 0.00 H new ATOM 0 HD22 ASN A 36 7.937 -7.246 6.511 1.00 0.00 H new ATOM 576 N GLN A 37 2.799 -6.824 6.417 1.00 0.00 N ATOM 577 CA GLN A 37 1.510 -7.471 6.221 1.00 0.00 C ATOM 578 C GLN A 37 0.957 -7.174 4.830 1.00 0.00 C ATOM 579 O GLN A 37 1.112 -6.067 4.314 1.00 0.00 O ATOM 580 CB GLN A 37 0.526 -7.002 7.290 1.00 0.00 C ATOM 581 CG GLN A 37 -0.256 -8.135 7.931 1.00 0.00 C ATOM 582 CD GLN A 37 -1.219 -7.652 8.997 1.00 0.00 C ATOM 583 OE1 GLN A 37 -1.104 -6.528 9.489 1.00 0.00 O ATOM 584 NE2 GLN A 37 -2.175 -8.497 9.360 1.00 0.00 N ATOM 0 H GLN A 37 2.758 -5.805 6.449 1.00 0.00 H new ATOM 0 HA GLN A 37 1.648 -8.549 6.308 1.00 0.00 H new ATOM 0 HB2 GLN A 37 1.072 -6.464 8.065 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -0.173 -6.295 6.844 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -0.812 -8.669 7.160 1.00 0.00 H new ATOM 0 HG3 GLN A 37 0.441 -8.847 8.373 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -2.233 -9.418 8.926 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -2.852 -8.225 10.073 1.00 0.00 H new ATOM 593 N LYS A 38 0.314 -8.170 4.230 1.00 0.00 N ATOM 594 CA LYS A 38 -0.259 -8.017 2.898 1.00 0.00 C ATOM 595 C LYS A 38 -1.766 -7.792 2.969 1.00 0.00 C ATOM 596 O LYS A 38 -2.413 -8.159 3.950 1.00 0.00 O ATOM 597 CB LYS A 38 0.038 -9.258 2.054 1.00 0.00 C ATOM 598 CG LYS A 38 1.291 -10.000 2.483 1.00 0.00 C ATOM 599 CD LYS A 38 1.881 -10.804 1.336 1.00 0.00 C ATOM 600 CE LYS A 38 1.258 -12.188 1.250 1.00 0.00 C ATOM 601 NZ LYS A 38 0.771 -12.492 -0.124 1.00 0.00 N ATOM 0 H LYS A 38 0.177 -9.092 4.645 1.00 0.00 H new ATOM 0 HA LYS A 38 0.197 -7.143 2.433 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -0.813 -9.937 2.110 1.00 0.00 H new ATOM 0 HB3 LYS A 38 0.141 -8.961 1.010 1.00 0.00 H new ATOM 0 HG2 LYS A 38 2.031 -9.287 2.848 1.00 0.00 H new ATOM 0 HG3 LYS A 38 1.055 -10.667 3.312 1.00 0.00 H new ATOM 0 HD2 LYS A 38 1.722 -10.273 0.398 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.959 -10.896 1.471 1.00 0.00 H new ATOM 0 HE2 LYS A 38 1.992 -12.936 1.549 1.00 0.00 H new ATOM 0 HE3 LYS A 38 0.428 -12.257 1.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 0.353 -13.444 -0.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 0.052 -11.793 -0.400 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 1.567 -12.451 -0.792 1.00 0.00 H new ATOM 615 N CYS A 39 -2.318 -7.193 1.919 1.00 0.00 N ATOM 616 CA CYS A 39 -3.749 -6.927 1.855 1.00 0.00 C ATOM 617 C CYS A 39 -4.425 -7.879 0.879 1.00 0.00 C ATOM 618 O CYS A 39 -4.278 -7.750 -0.337 1.00 0.00 O ATOM 619 CB CYS A 39 -4.012 -5.483 1.443 1.00 0.00 C ATOM 620 SG CYS A 39 -5.766 -4.991 1.518 1.00 0.00 S ATOM 0 H CYS A 39 -1.795 -6.883 1.100 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.168 -7.086 2.849 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -3.433 -4.822 2.088 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -3.648 -5.335 0.426 1.00 0.00 H new ATOM 625 N CYS A 40 -5.153 -8.840 1.425 1.00 0.00 N ATOM 626 CA CYS A 40 -5.846 -9.830 0.623 1.00 0.00 C ATOM 627 C CYS A 40 -7.321 -9.477 0.462 1.00 0.00 C ATOM 628 O CYS A 40 -7.963 -9.004 1.400 1.00 0.00 O ATOM 629 CB CYS A 40 -5.705 -11.198 1.282 1.00 0.00 C ATOM 630 SG CYS A 40 -4.941 -11.149 2.934 1.00 0.00 S ATOM 0 H CYS A 40 -5.279 -8.954 2.431 1.00 0.00 H new ATOM 0 HA CYS A 40 -5.398 -9.849 -0.370 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -6.692 -11.654 1.363 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -5.108 -11.841 0.636 1.00 0.00 H new ATOM 635 N GLU A 41 -7.851 -9.714 -0.733 1.00 0.00 N ATOM 636 CA GLU A 41 -9.249 -9.425 -1.022 1.00 0.00 C ATOM 637 C GLU A 41 -10.100 -9.558 0.236 1.00 0.00 C ATOM 638 O GLU A 41 -10.798 -8.623 0.628 1.00 0.00 O ATOM 639 CB GLU A 41 -9.771 -10.367 -2.108 1.00 0.00 C ATOM 640 CG GLU A 41 -10.550 -9.661 -3.205 1.00 0.00 C ATOM 641 CD GLU A 41 -11.717 -8.856 -2.666 1.00 0.00 C ATOM 642 OE1 GLU A 41 -11.485 -7.969 -1.819 1.00 0.00 O ATOM 643 OE2 GLU A 41 -12.862 -9.114 -3.091 1.00 0.00 O ATOM 0 H GLU A 41 -7.331 -10.106 -1.518 1.00 0.00 H new ATOM 0 HA GLU A 41 -9.318 -8.398 -1.379 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -8.928 -10.895 -2.555 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -10.410 -11.120 -1.647 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -9.880 -8.999 -3.753 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -10.920 -10.400 -3.916 1.00 0.00 H new ATOM 650 N TYR A 42 -10.036 -10.727 0.866 1.00 0.00 N ATOM 651 CA TYR A 42 -10.798 -10.982 2.081 1.00 0.00 C ATOM 652 C TYR A 42 -9.972 -11.775 3.087 1.00 0.00 C ATOM 653 O TYR A 42 -9.262 -11.141 3.897 1.00 0.00 O ATOM 654 CB TYR A 42 -12.085 -11.741 1.749 1.00 0.00 C ATOM 655 CG TYR A 42 -12.521 -12.699 2.835 1.00 0.00 C ATOM 656 CD1 TYR A 42 -12.999 -12.229 4.051 1.00 0.00 C ATOM 657 CD2 TYR A 42 -12.456 -14.073 2.643 1.00 0.00 C ATOM 658 CE1 TYR A 42 -13.399 -13.101 5.046 1.00 0.00 C ATOM 659 CE2 TYR A 42 -12.854 -14.951 3.632 1.00 0.00 C ATOM 660 CZ TYR A 42 -13.324 -14.460 4.831 1.00 0.00 C ATOM 661 OH TYR A 42 -13.721 -15.331 5.819 1.00 0.00 O ATOM 662 OXT TYR A 42 -10.040 -13.022 3.058 1.00 0.00 O ATOM 0 H TYR A 42 -9.464 -11.512 0.554 1.00 0.00 H new ATOM 0 HA TYR A 42 -11.054 -10.021 2.528 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -12.884 -11.022 1.568 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -11.940 -12.297 0.823 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -13.059 -11.164 4.222 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -12.088 -14.461 1.705 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -13.768 -12.719 5.986 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -12.797 -16.017 3.467 1.00 0.00 H new ATOM 0 HH TYR A 42 -13.606 -16.253 5.508 1.00 0.00 H new TER 672 TYR A 42