USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 282 hydrogens (6 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 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Set 1.1: A 29 MET CE :methyl -104:sc= 0 (180deg=-0.627) USER MOD Set 1.2: A 30 ASN :FLIP amide:sc= -0.188 F(o=-2.6,f=-1.4) USER MOD Set 1.3: A 32 LYS NZ :NH3+ -147:sc= -1.16 (180deg=-2.53!) USER MOD Set 2.1: A 27 LYS NZ :NH3+ 140:sc= 0.438 (180deg=0) USER MOD Set 2.2: A 36 TYR OH : rot 180:sc= 0.397 USER MOD Set 3.1: A 8 THR OG1 : rot 86:sc= 0.259 USER MOD Set 3.2: A 12 GLN : amide:sc= 0.188 K(o=0.45,f=-2.3) USER MOD Single : A 1 PCA N :NH3+ 180:sc= -1.85! (180deg=-1.85!) USER MOD Single : A 3 THR OG1 : rot 4:sc= 0.621 USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= -0.247 USER MOD Single : A 11 ASN : amide:sc= -0.586 K(o=-0.59,f=-1.7) USER MOD Single : A 15 SER OG : rot 180:sc= -0.0225 USER MOD Single : A 18 LYS NZ :NH3+ 146:sc= -0.639 (180deg=-2.29!) USER MOD Single : A 21 HIS :FLIP no HD1:sc= -3.2! C(o=-4.3!,f=-3.2!) USER MOD Single : A 22 ASN : amide:sc= -0.319 X(o=-0.32,f=-0.32) USER MOD Single : A 23 THR OG1 : rot -82:sc= 0.885 USER MOD Single : A 24 ASN : amide:sc= -1.28 K(o=-1.3,f=-2.9) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 SER OG : rot -58:sc= 0.228 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 1.103 1.681 1.055 1.00 1.00 N HETATM 2 CA PCA A 1 1.559 0.918 -0.130 1.00 1.00 C HETATM 3 CB PCA A 1 1.031 -0.492 0.141 1.00 1.00 C HETATM 4 CG PCA A 1 1.054 -0.556 1.675 1.00 1.00 C HETATM 5 CD PCA A 1 0.815 0.907 2.062 1.00 1.00 C HETATM 6 OE PCA A 1 0.413 1.263 3.149 1.00 1.00 O HETATM 7 C PCA A 1 1.037 1.559 -1.427 1.00 1.00 C HETATM 8 O PCA A 1 0.276 0.947 -2.152 1.00 1.00 O HETATM 0 H2 PCA A 1 1.467 1.231 1.919 1.00 1.00 H new HETATM 0 HA PCA A 1 2.639 0.907 -0.276 1.00 1.00 H new HETATM 0 HB2 PCA A 1 0.027 -0.635 -0.258 1.00 1.00 H new HETATM 0 HB3 PCA A 1 1.664 -1.257 -0.308 1.00 1.00 H new HETATM 0 HG2 PCA A 1 0.278 -1.213 2.067 1.00 1.00 H new HETATM 0 HG3 PCA A 1 2.007 -0.927 2.053 1.00 1.00 H new ATOM 15 N PHE A 2 1.474 2.778 -1.640 1.00 1.00 N ATOM 16 CA PHE A 2 1.119 3.623 -2.831 1.00 1.00 C ATOM 17 C PHE A 2 0.734 2.793 -4.073 1.00 1.00 C ATOM 18 O PHE A 2 1.375 1.802 -4.371 1.00 1.00 O ATOM 19 CB PHE A 2 2.338 4.528 -3.162 1.00 1.00 C ATOM 20 CG PHE A 2 1.940 5.986 -3.440 1.00 1.00 C ATOM 21 CD1 PHE A 2 0.921 6.254 -4.313 1.00 1.00 C ATOM 22 CD2 PHE A 2 2.595 7.042 -2.832 1.00 1.00 C ATOM 23 CE1 PHE A 2 0.540 7.548 -4.594 1.00 1.00 C ATOM 24 CE2 PHE A 2 2.222 8.343 -3.104 1.00 1.00 C ATOM 25 CZ PHE A 2 1.193 8.597 -3.987 1.00 1.00 C ATOM 0 H PHE A 2 2.104 3.251 -0.992 1.00 1.00 H new ATOM 0 HA PHE A 2 0.240 4.214 -2.574 1.00 1.00 H new ATOM 0 HB2 PHE A 2 3.041 4.501 -2.330 1.00 1.00 H new ATOM 0 HB3 PHE A 2 2.858 4.126 -4.032 1.00 1.00 H new ATOM 0 HD1 PHE A 2 0.405 5.435 -4.791 1.00 1.00 H new ATOM 0 HD2 PHE A 2 3.402 6.848 -2.141 1.00 1.00 H new ATOM 0 HE1 PHE A 2 -0.266 7.738 -5.287 1.00 1.00 H new ATOM 0 HE2 PHE A 2 2.736 9.163 -2.625 1.00 1.00 H new ATOM 0 HZ PHE A 2 0.901 9.614 -4.201 1.00 1.00 H new ATOM 35 N THR A 3 -0.288 3.226 -4.762 1.00 1.00 N ATOM 36 CA THR A 3 -0.759 2.512 -5.982 1.00 1.00 C ATOM 37 C THR A 3 -0.669 3.421 -7.202 1.00 1.00 C ATOM 38 O THR A 3 -0.407 4.604 -7.103 1.00 1.00 O ATOM 39 CB THR A 3 -2.221 2.057 -5.770 1.00 1.00 C ATOM 40 OG1 THR A 3 -2.953 3.230 -5.447 1.00 1.00 O ATOM 41 CG2 THR A 3 -2.324 1.171 -4.520 1.00 1.00 C ATOM 0 H THR A 3 -0.825 4.060 -4.525 1.00 1.00 H new ATOM 0 HA THR A 3 -0.124 1.643 -6.155 1.00 1.00 H new ATOM 0 HB THR A 3 -2.576 1.526 -6.653 1.00 1.00 H new ATOM 0 HG1 THR A 3 -2.364 4.011 -5.510 1.00 1.00 H new ATOM 0 HG21 THR A 3 -3.358 0.857 -4.381 1.00 1.00 H new ATOM 0 HG22 THR A 3 -1.691 0.292 -4.644 1.00 1.00 H new ATOM 0 HG23 THR A 3 -1.996 1.734 -3.647 1.00 1.00 H new ATOM 49 N GLN A 4 -0.904 2.790 -8.318 1.00 1.00 N ATOM 50 CA GLN A 4 -0.876 3.463 -9.639 1.00 1.00 C ATOM 51 C GLN A 4 -2.267 3.343 -10.275 1.00 1.00 C ATOM 52 O GLN A 4 -2.417 3.156 -11.468 1.00 1.00 O ATOM 53 CB GLN A 4 0.218 2.780 -10.507 1.00 1.00 C ATOM 54 CG GLN A 4 -0.045 1.258 -10.642 1.00 1.00 C ATOM 55 CD GLN A 4 1.055 0.628 -11.504 1.00 1.00 C ATOM 56 OE1 GLN A 4 1.219 0.953 -12.663 1.00 1.00 O ATOM 57 NE2 GLN A 4 1.831 -0.276 -10.976 1.00 1.00 N ATOM 0 H GLN A 4 -1.123 1.795 -8.365 1.00 1.00 H new ATOM 0 HA GLN A 4 -0.634 4.522 -9.550 1.00 1.00 H new ATOM 0 HB2 GLN A 4 0.240 3.237 -11.496 1.00 1.00 H new ATOM 0 HB3 GLN A 4 1.198 2.944 -10.058 1.00 1.00 H new ATOM 0 HG2 GLN A 4 -0.063 0.792 -9.657 1.00 1.00 H new ATOM 0 HG3 GLN A 4 -1.021 1.085 -11.094 1.00 1.00 H new ATOM 0 HE21 GLN A 4 1.701 -0.555 -10.004 1.00 1.00 H new ATOM 0 HE22 GLN A 4 2.569 -0.704 -11.535 1.00 1.00 H new ATOM 66 N GLU A 5 -3.246 3.465 -9.415 1.00 1.00 N ATOM 67 CA GLU A 5 -4.680 3.383 -9.831 1.00 1.00 C ATOM 68 C GLU A 5 -5.251 4.784 -9.562 1.00 1.00 C ATOM 69 O GLU A 5 -4.694 5.531 -8.777 1.00 1.00 O ATOM 70 CB GLU A 5 -5.379 2.318 -8.961 1.00 1.00 C ATOM 71 CG GLU A 5 -6.422 1.475 -9.740 1.00 1.00 C ATOM 72 CD GLU A 5 -7.518 2.352 -10.373 1.00 1.00 C ATOM 73 OE1 GLU A 5 -8.462 2.648 -9.660 1.00 1.00 O ATOM 74 OE2 GLU A 5 -7.346 2.681 -11.536 1.00 1.00 O ATOM 0 H GLU A 5 -3.108 3.622 -8.417 1.00 1.00 H new ATOM 0 HA GLU A 5 -4.818 3.100 -10.874 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -4.626 1.652 -8.540 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -5.873 2.811 -8.124 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -5.917 0.906 -10.521 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -6.881 0.753 -9.065 1.00 1.00 H new ATOM 81 N SER A 6 -6.347 5.099 -10.205 1.00 1.00 N ATOM 82 CA SER A 6 -6.989 6.412 -10.033 1.00 1.00 C ATOM 83 C SER A 6 -8.113 6.375 -9.007 1.00 1.00 C ATOM 84 O SER A 6 -8.658 5.335 -8.690 1.00 1.00 O ATOM 85 CB SER A 6 -7.531 6.845 -11.377 1.00 1.00 C ATOM 86 OG SER A 6 -6.390 6.917 -12.220 1.00 1.00 O ATOM 0 H SER A 6 -6.826 4.476 -10.856 1.00 1.00 H new ATOM 0 HA SER A 6 -6.248 7.119 -9.661 1.00 1.00 H new ATOM 0 HB2 SER A 6 -8.261 6.131 -11.758 1.00 1.00 H new ATOM 0 HB3 SER A 6 -8.034 7.809 -11.309 1.00 1.00 H new ATOM 0 HG SER A 6 -6.665 7.193 -13.119 1.00 1.00 H new ATOM 92 N CYS A 7 -8.406 7.553 -8.529 1.00 1.00 N ATOM 93 CA CYS A 7 -9.478 7.740 -7.510 1.00 1.00 C ATOM 94 C CYS A 7 -10.269 9.002 -7.807 1.00 1.00 C ATOM 95 O CYS A 7 -9.906 9.833 -8.618 1.00 1.00 O ATOM 96 CB CYS A 7 -8.817 7.838 -6.147 1.00 1.00 C ATOM 97 SG CYS A 7 -7.688 9.231 -5.939 1.00 1.00 S ATOM 0 H CYS A 7 -7.936 8.414 -8.809 1.00 1.00 H new ATOM 0 HA CYS A 7 -10.170 6.898 -7.531 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -9.596 7.905 -5.387 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -8.268 6.915 -5.960 1.00 1.00 H new ATOM 102 N THR A 8 -11.351 9.058 -7.093 1.00 1.00 N ATOM 103 CA THR A 8 -12.321 10.182 -7.162 1.00 1.00 C ATOM 104 C THR A 8 -12.335 10.732 -5.736 1.00 1.00 C ATOM 105 O THR A 8 -12.306 11.927 -5.518 1.00 1.00 O ATOM 106 CB THR A 8 -13.694 9.649 -7.555 1.00 1.00 C ATOM 107 OG1 THR A 8 -13.487 8.997 -8.803 1.00 1.00 O ATOM 108 CG2 THR A 8 -14.682 10.797 -7.849 1.00 1.00 C ATOM 0 H THR A 8 -11.617 8.331 -6.429 1.00 1.00 H new ATOM 0 HA THR A 8 -12.059 10.942 -7.898 1.00 1.00 H new ATOM 0 HB THR A 8 -14.094 9.023 -6.757 1.00 1.00 H new ATOM 0 HG1 THR A 8 -13.191 8.076 -8.646 1.00 1.00 H new ATOM 0 HG21 THR A 8 -15.651 10.381 -8.126 1.00 1.00 H new ATOM 0 HG22 THR A 8 -14.794 11.417 -6.960 1.00 1.00 H new ATOM 0 HG23 THR A 8 -14.300 11.405 -8.669 1.00 1.00 H new ATOM 116 N ALA A 9 -12.383 9.798 -4.817 1.00 1.00 N ATOM 117 CA ALA A 9 -12.407 10.125 -3.358 1.00 1.00 C ATOM 118 C ALA A 9 -11.440 9.221 -2.580 1.00 1.00 C ATOM 119 O ALA A 9 -10.943 8.244 -3.105 1.00 1.00 O ATOM 120 CB ALA A 9 -13.838 9.931 -2.849 1.00 1.00 C ATOM 0 H ALA A 9 -12.407 8.799 -5.023 1.00 1.00 H new ATOM 0 HA ALA A 9 -12.088 11.156 -3.207 1.00 1.00 H new ATOM 0 HB1 ALA A 9 -13.880 10.164 -1.785 1.00 1.00 H new ATOM 0 HB2 ALA A 9 -14.511 10.594 -3.393 1.00 1.00 H new ATOM 0 HB3 ALA A 9 -14.143 8.896 -3.006 1.00 1.00 H new ATOM 126 N SER A 10 -11.211 9.583 -1.340 1.00 1.00 N ATOM 127 CA SER A 10 -10.302 8.805 -0.449 1.00 1.00 C ATOM 128 C SER A 10 -11.061 7.512 -0.136 1.00 1.00 C ATOM 129 O SER A 10 -10.527 6.418 -0.157 1.00 1.00 O ATOM 130 CB SER A 10 -10.037 9.609 0.835 1.00 1.00 C ATOM 131 OG SER A 10 -9.223 8.767 1.643 1.00 1.00 O ATOM 0 H SER A 10 -11.627 10.404 -0.902 1.00 1.00 H new ATOM 0 HA SER A 10 -9.335 8.598 -0.907 1.00 1.00 H new ATOM 0 HB2 SER A 10 -9.532 10.549 0.613 1.00 1.00 H new ATOM 0 HB3 SER A 10 -10.969 9.859 1.342 1.00 1.00 H new ATOM 0 HG SER A 10 -9.014 9.224 2.484 1.00 1.00 H new ATOM 137 N ASN A 11 -12.317 7.730 0.155 1.00 1.00 N ATOM 138 CA ASN A 11 -13.262 6.633 0.486 1.00 1.00 C ATOM 139 C ASN A 11 -13.217 5.547 -0.592 1.00 1.00 C ATOM 140 O ASN A 11 -13.420 4.377 -0.331 1.00 1.00 O ATOM 141 CB ASN A 11 -14.660 7.238 0.606 1.00 1.00 C ATOM 142 CG ASN A 11 -15.677 6.191 1.084 1.00 1.00 C ATOM 143 OD1 ASN A 11 -15.970 5.223 0.410 1.00 1.00 O ATOM 144 ND2 ASN A 11 -16.240 6.349 2.252 1.00 1.00 N ATOM 0 H ASN A 11 -12.737 8.659 0.176 1.00 1.00 H new ATOM 0 HA ASN A 11 -12.985 6.161 1.429 1.00 1.00 H new ATOM 0 HB2 ASN A 11 -14.639 8.074 1.305 1.00 1.00 H new ATOM 0 HB3 ASN A 11 -14.971 7.637 -0.359 1.00 1.00 H new ATOM 0 HD21 ASN A 11 -16.917 5.664 2.589 1.00 1.00 H new ATOM 0 HD22 ASN A 11 -16.003 7.157 2.827 1.00 1.00 H new ATOM 151 N GLN A 12 -12.937 6.010 -1.780 1.00 1.00 N ATOM 152 CA GLN A 12 -12.844 5.135 -2.970 1.00 1.00 C ATOM 153 C GLN A 12 -11.410 4.614 -3.083 1.00 1.00 C ATOM 154 O GLN A 12 -11.199 3.484 -3.474 1.00 1.00 O ATOM 155 CB GLN A 12 -13.217 5.970 -4.191 1.00 1.00 C ATOM 156 CG GLN A 12 -13.398 5.098 -5.442 1.00 1.00 C ATOM 157 CD GLN A 12 -13.646 6.036 -6.628 1.00 1.00 C ATOM 158 OE1 GLN A 12 -12.739 6.659 -7.140 1.00 1.00 O ATOM 159 NE2 GLN A 12 -14.858 6.175 -7.088 1.00 1.00 N ATOM 0 H GLN A 12 -12.764 6.996 -1.974 1.00 1.00 H new ATOM 0 HA GLN A 12 -13.518 4.281 -2.895 1.00 1.00 H new ATOM 0 HB2 GLN A 12 -14.139 6.515 -3.991 1.00 1.00 H new ATOM 0 HB3 GLN A 12 -12.441 6.713 -4.375 1.00 1.00 H new ATOM 0 HG2 GLN A 12 -12.512 4.488 -5.615 1.00 1.00 H new ATOM 0 HG3 GLN A 12 -14.236 4.413 -5.314 1.00 1.00 H new ATOM 0 HE21 GLN A 12 -15.627 5.656 -6.664 1.00 1.00 H new ATOM 0 HE22 GLN A 12 -15.037 6.803 -7.871 1.00 1.00 H new ATOM 168 N CYS A 13 -10.469 5.458 -2.733 1.00 1.00 N ATOM 169 CA CYS A 13 -9.021 5.060 -2.800 1.00 1.00 C ATOM 170 C CYS A 13 -8.809 3.802 -1.958 1.00 1.00 C ATOM 171 O CYS A 13 -7.977 2.972 -2.264 1.00 1.00 O ATOM 172 CB CYS A 13 -8.141 6.201 -2.265 1.00 1.00 C ATOM 173 SG CYS A 13 -6.380 5.878 -1.993 1.00 1.00 S ATOM 0 H CYS A 13 -10.639 6.408 -2.403 1.00 1.00 H new ATOM 0 HA CYS A 13 -8.745 4.858 -3.835 1.00 1.00 H new ATOM 0 HB2 CYS A 13 -8.221 7.036 -2.961 1.00 1.00 H new ATOM 0 HB3 CYS A 13 -8.567 6.533 -1.318 1.00 1.00 H new ATOM 178 N TRP A 14 -9.583 3.713 -0.909 1.00 1.00 N ATOM 179 CA TRP A 14 -9.504 2.543 0.010 1.00 1.00 C ATOM 180 C TRP A 14 -9.686 1.254 -0.796 1.00 1.00 C ATOM 181 O TRP A 14 -8.950 0.300 -0.641 1.00 1.00 O ATOM 182 CB TRP A 14 -10.610 2.624 1.052 1.00 1.00 C ATOM 183 CG TRP A 14 -10.554 3.930 1.852 1.00 1.00 C ATOM 184 CD1 TRP A 14 -9.472 4.737 2.026 1.00 1.00 C ATOM 185 CD2 TRP A 14 -11.596 4.443 2.527 1.00 1.00 C ATOM 186 NE1 TRP A 14 -9.935 5.694 2.806 1.00 1.00 N ATOM 187 CE2 TRP A 14 -11.206 5.612 3.168 1.00 1.00 C ATOM 188 CE3 TRP A 14 -12.905 3.976 2.642 1.00 1.00 C ATOM 189 CZ2 TRP A 14 -12.128 6.321 3.937 1.00 1.00 C ATOM 190 CZ3 TRP A 14 -13.826 4.684 3.409 1.00 1.00 C ATOM 191 CH2 TRP A 14 -13.437 5.856 4.057 1.00 1.00 C ATOM 0 H TRP A 14 -10.277 4.413 -0.647 1.00 1.00 H new ATOM 0 HA TRP A 14 -8.533 2.547 0.505 1.00 1.00 H new ATOM 0 HB2 TRP A 14 -11.579 2.543 0.559 1.00 1.00 H new ATOM 0 HB3 TRP A 14 -10.528 1.778 1.734 1.00 1.00 H new ATOM 0 HD1 TRP A 14 -8.477 4.622 1.623 1.00 1.00 H new ATOM 0 HE1 TRP A 14 -9.341 6.463 3.117 1.00 1.00 H new ATOM 0 HE3 TRP A 14 -13.203 3.069 2.138 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 -11.829 7.229 4.439 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 -14.841 4.326 3.502 1.00 1.00 H new ATOM 0 HH2 TRP A 14 -14.151 6.405 4.653 1.00 1.00 H new ATOM 202 N SER A 15 -10.689 1.306 -1.639 1.00 1.00 N ATOM 203 CA SER A 15 -11.053 0.170 -2.523 1.00 1.00 C ATOM 204 C SER A 15 -9.853 -0.250 -3.367 1.00 1.00 C ATOM 205 O SER A 15 -9.612 -1.426 -3.552 1.00 1.00 O ATOM 206 CB SER A 15 -12.218 0.587 -3.440 1.00 1.00 C ATOM 207 OG SER A 15 -12.555 -0.605 -4.135 1.00 1.00 O ATOM 0 H SER A 15 -11.288 2.124 -1.749 1.00 1.00 H new ATOM 0 HA SER A 15 -11.359 -0.676 -1.908 1.00 1.00 H new ATOM 0 HB2 SER A 15 -13.063 0.965 -2.864 1.00 1.00 H new ATOM 0 HB3 SER A 15 -11.921 1.379 -4.127 1.00 1.00 H new ATOM 0 HG SER A 15 -13.299 -0.427 -4.748 1.00 1.00 H new ATOM 213 N ILE A 16 -9.142 0.736 -3.849 1.00 1.00 N ATOM 214 CA ILE A 16 -7.938 0.456 -4.692 1.00 1.00 C ATOM 215 C ILE A 16 -6.897 -0.248 -3.813 1.00 1.00 C ATOM 216 O ILE A 16 -6.359 -1.270 -4.186 1.00 1.00 O ATOM 217 CB ILE A 16 -7.384 1.794 -5.259 1.00 1.00 C ATOM 218 CG1 ILE A 16 -8.217 2.297 -6.479 1.00 1.00 C ATOM 219 CG2 ILE A 16 -5.903 1.664 -5.683 1.00 1.00 C ATOM 220 CD1 ILE A 16 -9.658 2.668 -6.095 1.00 1.00 C ATOM 0 H ILE A 16 -9.342 1.724 -3.696 1.00 1.00 H new ATOM 0 HA ILE A 16 -8.190 -0.187 -5.535 1.00 1.00 H new ATOM 0 HB ILE A 16 -7.463 2.521 -4.451 1.00 1.00 H new ATOM 0 HG12 ILE A 16 -7.726 3.166 -6.917 1.00 1.00 H new ATOM 0 HG13 ILE A 16 -8.237 1.522 -7.246 1.00 1.00 H new ATOM 0 HG21 ILE A 16 -5.551 2.619 -6.074 1.00 1.00 H new ATOM 0 HG22 ILE A 16 -5.301 1.382 -4.820 1.00 1.00 H new ATOM 0 HG23 ILE A 16 -5.811 0.900 -6.455 1.00 1.00 H new ATOM 0 HD11 ILE A 16 -10.193 3.012 -6.980 1.00 1.00 H new ATOM 0 HD12 ILE A 16 -10.161 1.793 -5.683 1.00 1.00 H new ATOM 0 HD13 ILE A 16 -9.643 3.463 -5.349 1.00 1.00 H new ATOM 232 N CYS A 17 -6.652 0.324 -2.663 1.00 1.00 N ATOM 233 CA CYS A 17 -5.658 -0.268 -1.717 1.00 1.00 C ATOM 234 C CYS A 17 -6.108 -1.661 -1.259 1.00 1.00 C ATOM 235 O CYS A 17 -5.294 -2.475 -0.878 1.00 1.00 O ATOM 236 CB CYS A 17 -5.505 0.659 -0.499 1.00 1.00 C ATOM 237 SG CYS A 17 -4.855 2.316 -0.818 1.00 1.00 S ATOM 0 H CYS A 17 -7.100 1.180 -2.336 1.00 1.00 H new ATOM 0 HA CYS A 17 -4.700 -0.369 -2.227 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -6.481 0.762 -0.024 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -4.850 0.169 0.222 1.00 1.00 H new ATOM 242 N LYS A 18 -7.397 -1.883 -1.318 1.00 1.00 N ATOM 243 CA LYS A 18 -8.013 -3.175 -0.910 1.00 1.00 C ATOM 244 C LYS A 18 -7.853 -4.241 -2.000 1.00 1.00 C ATOM 245 O LYS A 18 -7.521 -5.373 -1.706 1.00 1.00 O ATOM 246 CB LYS A 18 -9.494 -2.854 -0.599 1.00 1.00 C ATOM 247 CG LYS A 18 -10.313 -4.050 -0.024 1.00 1.00 C ATOM 248 CD LYS A 18 -10.662 -5.147 -1.074 1.00 1.00 C ATOM 249 CE LYS A 18 -11.397 -4.551 -2.296 1.00 1.00 C ATOM 250 NZ LYS A 18 -11.733 -5.635 -3.262 1.00 1.00 N ATOM 0 H LYS A 18 -8.070 -1.191 -1.646 1.00 1.00 H new ATOM 0 HA LYS A 18 -7.523 -3.600 -0.034 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -9.531 -2.030 0.113 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -9.976 -2.507 -1.513 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -9.747 -4.507 0.788 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -11.238 -3.668 0.408 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -9.748 -5.640 -1.404 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -11.286 -5.910 -0.610 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -12.307 -4.044 -1.973 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -10.770 -3.802 -2.780 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -12.637 -5.417 -3.728 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -10.983 -5.706 -3.978 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -11.814 -6.539 -2.755 1.00 1.00 H new ATOM 264 N ARG A 19 -8.082 -3.863 -3.228 1.00 1.00 N ATOM 265 CA ARG A 19 -7.955 -4.838 -4.346 1.00 1.00 C ATOM 266 C ARG A 19 -6.501 -5.002 -4.821 1.00 1.00 C ATOM 267 O ARG A 19 -6.210 -5.863 -5.630 1.00 1.00 O ATOM 268 CB ARG A 19 -8.880 -4.353 -5.478 1.00 1.00 C ATOM 269 CG ARG A 19 -8.456 -3.000 -6.073 1.00 1.00 C ATOM 270 CD ARG A 19 -9.589 -2.421 -6.938 1.00 1.00 C ATOM 271 NE ARG A 19 -10.757 -2.130 -6.054 1.00 1.00 N ATOM 272 CZ ARG A 19 -11.914 -2.695 -6.273 1.00 1.00 C ATOM 273 NH1 ARG A 19 -12.593 -2.357 -7.334 1.00 1.00 N ATOM 274 NH2 ARG A 19 -12.351 -3.580 -5.421 1.00 1.00 N ATOM 0 H ARG A 19 -8.352 -2.919 -3.505 1.00 1.00 H new ATOM 0 HA ARG A 19 -8.253 -5.831 -4.009 1.00 1.00 H new ATOM 0 HB2 ARG A 19 -8.896 -5.101 -6.270 1.00 1.00 H new ATOM 0 HB3 ARG A 19 -9.898 -4.271 -5.096 1.00 1.00 H new ATOM 0 HG2 ARG A 19 -8.208 -2.304 -5.272 1.00 1.00 H new ATOM 0 HG3 ARG A 19 -7.556 -3.125 -6.676 1.00 1.00 H new ATOM 0 HD2 ARG A 19 -9.257 -1.512 -7.439 1.00 1.00 H new ATOM 0 HD3 ARG A 19 -9.871 -3.129 -7.717 1.00 1.00 H new ATOM 0 HE ARG A 19 -10.650 -1.484 -5.272 1.00 1.00 H new ATOM 0 HH11 ARG A 19 -12.219 -1.661 -7.979 1.00 1.00 H new ATOM 0 HH12 ARG A 19 -13.498 -2.789 -7.519 1.00 1.00 H new ATOM 0 HH21 ARG A 19 -11.792 -3.819 -4.602 1.00 1.00 H new ATOM 0 HH22 ARG A 19 -13.252 -4.033 -5.573 1.00 1.00 H new ATOM 288 N LEU A 20 -5.640 -4.165 -4.297 1.00 1.00 N ATOM 289 CA LEU A 20 -4.179 -4.198 -4.650 1.00 1.00 C ATOM 290 C LEU A 20 -3.342 -4.659 -3.452 1.00 1.00 C ATOM 291 O LEU A 20 -2.721 -5.704 -3.476 1.00 1.00 O ATOM 292 CB LEU A 20 -3.645 -2.791 -5.057 1.00 1.00 C ATOM 293 CG LEU A 20 -3.785 -2.498 -6.543 1.00 1.00 C ATOM 294 CD1 LEU A 20 -5.212 -2.515 -6.978 1.00 1.00 C ATOM 295 CD2 LEU A 20 -3.158 -1.134 -6.883 1.00 1.00 C ATOM 0 H LEU A 20 -5.891 -3.442 -3.623 1.00 1.00 H new ATOM 0 HA LEU A 20 -4.087 -4.889 -5.488 1.00 1.00 H new ATOM 0 HB2 LEU A 20 -4.182 -2.029 -4.492 1.00 1.00 H new ATOM 0 HB3 LEU A 20 -2.594 -2.714 -4.777 1.00 1.00 H new ATOM 0 HG LEU A 20 -3.257 -3.286 -7.080 1.00 1.00 H new ATOM 0 HD11 LEU A 20 -5.270 -2.301 -8.045 1.00 1.00 H new ATOM 0 HD12 LEU A 20 -5.641 -3.498 -6.781 1.00 1.00 H new ATOM 0 HD13 LEU A 20 -5.770 -1.758 -6.426 1.00 1.00 H new ATOM 0 HD21 LEU A 20 -3.267 -0.939 -7.950 1.00 1.00 H new ATOM 0 HD22 LEU A 20 -3.663 -0.350 -6.318 1.00 1.00 H new ATOM 0 HD23 LEU A 20 -2.100 -1.145 -6.622 1.00 1.00 H new ATOM 307 N HIS A 21 -3.377 -3.833 -2.442 1.00 1.00 N ATOM 308 CA HIS A 21 -2.623 -4.085 -1.170 1.00 1.00 C ATOM 309 C HIS A 21 -3.531 -4.426 0.028 1.00 1.00 C ATOM 310 O HIS A 21 -3.245 -4.019 1.134 1.00 1.00 O ATOM 311 CB HIS A 21 -1.801 -2.817 -0.855 1.00 1.00 C ATOM 312 CG HIS A 21 -0.894 -2.452 -2.032 1.00 1.00 C ATOM 313 ND1 HIS A 21 -1.188 -1.794 -3.212 1.00 1.00 N flip ATOM 314 CD2 HIS A 21 0.366 -2.718 -2.118 1.00 1.00 C flip ATOM 315 CE1 HIS A 21 -0.103 -1.688 -3.953 1.00 1.00 C flip ATOM 316 NE2 HIS A 21 0.828 -2.270 -3.241 1.00 1.00 N flip ATOM 0 H HIS A 21 -3.913 -2.965 -2.442 1.00 1.00 H new ATOM 0 HA HIS A 21 -1.988 -4.958 -1.321 1.00 1.00 H new ATOM 0 HB2 HIS A 21 -2.473 -1.987 -0.637 1.00 1.00 H new ATOM 0 HB3 HIS A 21 -1.198 -2.982 0.038 1.00 1.00 H new ATOM 0 HD2 HIS A 21 0.946 -3.235 -1.368 1.00 1.00 H new ATOM 0 HE1 HIS A 21 -0.005 -1.227 -4.925 1.00 1.00 H new ATOM 0 HE2 HIS A 21 1.800 -2.360 -3.535 1.00 1.00 H new ATOM 324 N ASN A 22 -4.579 -5.168 -0.230 1.00 1.00 N ATOM 325 CA ASN A 22 -5.587 -5.607 0.802 1.00 1.00 C ATOM 326 C ASN A 22 -5.689 -4.725 2.076 1.00 1.00 C ATOM 327 O ASN A 22 -5.658 -5.193 3.198 1.00 1.00 O ATOM 328 CB ASN A 22 -5.228 -7.070 1.163 1.00 1.00 C ATOM 329 CG ASN A 22 -6.319 -7.693 2.049 1.00 1.00 C ATOM 330 OD1 ASN A 22 -7.464 -7.808 1.660 1.00 1.00 O ATOM 331 ND2 ASN A 22 -6.002 -8.110 3.245 1.00 1.00 N ATOM 0 H ASN A 22 -4.792 -5.509 -1.167 1.00 1.00 H new ATOM 0 HA ASN A 22 -6.580 -5.506 0.363 1.00 1.00 H new ATOM 0 HB2 ASN A 22 -5.113 -7.657 0.252 1.00 1.00 H new ATOM 0 HB3 ASN A 22 -4.270 -7.097 1.683 1.00 1.00 H new ATOM 0 HD21 ASN A 22 -6.713 -8.528 3.844 1.00 1.00 H new ATOM 0 HD22 ASN A 22 -5.043 -8.017 3.580 1.00 1.00 H new ATOM 338 N THR A 23 -5.808 -3.445 1.826 1.00 1.00 N ATOM 339 CA THR A 23 -5.929 -2.411 2.899 1.00 1.00 C ATOM 340 C THR A 23 -7.055 -1.420 2.562 1.00 1.00 C ATOM 341 O THR A 23 -7.488 -1.339 1.430 1.00 1.00 O ATOM 342 CB THR A 23 -4.566 -1.686 3.038 1.00 1.00 C ATOM 343 OG1 THR A 23 -4.068 -1.488 1.720 1.00 1.00 O ATOM 344 CG2 THR A 23 -3.562 -2.594 3.794 1.00 1.00 C ATOM 0 H THR A 23 -5.827 -3.060 0.882 1.00 1.00 H new ATOM 0 HA THR A 23 -6.184 -2.882 3.848 1.00 1.00 H new ATOM 0 HB THR A 23 -4.687 -0.748 3.580 1.00 1.00 H new ATOM 0 HG1 THR A 23 -3.627 -2.306 1.411 1.00 1.00 H new ATOM 0 HG21 THR A 23 -2.606 -2.079 3.889 1.00 1.00 H new ATOM 0 HG22 THR A 23 -3.952 -2.820 4.786 1.00 1.00 H new ATOM 0 HG23 THR A 23 -3.421 -3.522 3.239 1.00 1.00 H new ATOM 352 N ASN A 24 -7.492 -0.694 3.562 1.00 1.00 N ATOM 353 CA ASN A 24 -8.584 0.308 3.407 1.00 1.00 C ATOM 354 C ASN A 24 -8.183 1.695 3.926 1.00 1.00 C ATOM 355 O ASN A 24 -8.951 2.633 3.861 1.00 1.00 O ATOM 356 CB ASN A 24 -9.791 -0.256 4.166 1.00 1.00 C ATOM 357 CG ASN A 24 -11.078 0.552 3.933 1.00 1.00 C ATOM 358 OD1 ASN A 24 -11.267 1.632 4.459 1.00 1.00 O ATOM 359 ND2 ASN A 24 -11.994 0.061 3.145 1.00 1.00 N ATOM 0 H ASN A 24 -7.121 -0.760 4.510 1.00 1.00 H new ATOM 0 HA ASN A 24 -8.817 0.461 2.353 1.00 1.00 H new ATOM 0 HB2 ASN A 24 -9.956 -1.289 3.859 1.00 1.00 H new ATOM 0 HB3 ASN A 24 -9.567 -0.273 5.233 1.00 1.00 H new ATOM 0 HD21 ASN A 24 -12.855 0.582 2.977 1.00 1.00 H new ATOM 0 HD22 ASN A 24 -11.850 -0.844 2.697 1.00 1.00 H new ATOM 366 N ARG A 25 -6.981 1.786 4.424 1.00 1.00 N ATOM 367 CA ARG A 25 -6.464 3.084 4.972 1.00 1.00 C ATOM 368 C ARG A 25 -5.609 3.822 3.927 1.00 1.00 C ATOM 369 O ARG A 25 -4.404 3.918 4.048 1.00 1.00 O ATOM 370 CB ARG A 25 -5.623 2.780 6.245 1.00 1.00 C ATOM 371 CG ARG A 25 -6.464 2.496 7.528 1.00 1.00 C ATOM 372 CD ARG A 25 -7.515 1.381 7.351 1.00 1.00 C ATOM 373 NE ARG A 25 -8.738 1.984 6.742 1.00 1.00 N ATOM 374 CZ ARG A 25 -9.898 1.880 7.332 1.00 1.00 C ATOM 375 NH1 ARG A 25 -10.441 0.702 7.468 1.00 1.00 N ATOM 376 NH2 ARG A 25 -10.476 2.964 7.767 1.00 1.00 N ATOM 0 H ARG A 25 -6.322 1.009 4.478 1.00 1.00 H new ATOM 0 HA ARG A 25 -7.303 3.732 5.224 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -4.986 1.918 6.046 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -4.963 3.626 6.439 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -5.790 2.221 8.339 1.00 1.00 H new ATOM 0 HG3 ARG A 25 -6.969 3.413 7.830 1.00 1.00 H new ATOM 0 HD2 ARG A 25 -7.124 0.588 6.713 1.00 1.00 H new ATOM 0 HD3 ARG A 25 -7.754 0.928 8.313 1.00 1.00 H new ATOM 0 HE ARG A 25 -8.666 2.483 5.855 1.00 1.00 H new ATOM 0 HH11 ARG A 25 -9.960 -0.125 7.115 1.00 1.00 H new ATOM 0 HH12 ARG A 25 -11.347 0.608 7.927 1.00 1.00 H new ATOM 0 HH21 ARG A 25 -10.022 3.869 7.643 1.00 1.00 H new ATOM 0 HH22 ARG A 25 -11.383 2.908 8.231 1.00 1.00 H new ATOM 390 N GLY A 26 -6.289 4.321 2.922 1.00 1.00 N ATOM 391 CA GLY A 26 -5.642 5.072 1.814 1.00 1.00 C ATOM 392 C GLY A 26 -6.216 6.482 1.646 1.00 1.00 C ATOM 393 O GLY A 26 -7.228 6.827 2.226 1.00 1.00 O ATOM 0 H GLY A 26 -7.301 4.232 2.827 1.00 1.00 H new ATOM 0 HA2 GLY A 26 -4.571 5.140 2.003 1.00 1.00 H new ATOM 0 HA3 GLY A 26 -5.767 4.519 0.883 1.00 1.00 H new ATOM 397 N LYS A 27 -5.523 7.249 0.840 1.00 1.00 N ATOM 398 CA LYS A 27 -5.919 8.663 0.544 1.00 1.00 C ATOM 399 C LYS A 27 -5.905 8.932 -0.967 1.00 1.00 C ATOM 400 O LYS A 27 -5.096 8.374 -1.684 1.00 1.00 O ATOM 401 CB LYS A 27 -4.924 9.593 1.245 1.00 1.00 C ATOM 402 CG LYS A 27 -5.330 11.083 1.089 1.00 1.00 C ATOM 403 CD LYS A 27 -4.217 12.008 1.636 1.00 1.00 C ATOM 404 CE LYS A 27 -3.920 11.694 3.112 1.00 1.00 C ATOM 405 NZ LYS A 27 -2.941 12.676 3.658 1.00 1.00 N ATOM 0 H LYS A 27 -4.675 6.945 0.361 1.00 1.00 H new ATOM 0 HA LYS A 27 -6.932 8.840 0.905 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -4.870 9.338 2.304 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -3.928 9.441 0.830 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -5.514 11.308 0.038 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -6.262 11.270 1.623 1.00 1.00 H new ATOM 0 HD2 LYS A 27 -3.311 11.883 1.044 1.00 1.00 H new ATOM 0 HD3 LYS A 27 -4.522 13.050 1.536 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -4.842 11.728 3.692 1.00 1.00 H new ATOM 0 HE3 LYS A 27 -3.523 10.683 3.204 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -3.214 12.936 4.627 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -1.992 12.251 3.668 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -2.933 13.527 3.061 1.00 1.00 H new ATOM 419 N CYS A 28 -6.799 9.787 -1.399 1.00 1.00 N ATOM 420 CA CYS A 28 -6.900 10.151 -2.837 1.00 1.00 C ATOM 421 C CYS A 28 -6.304 11.540 -3.084 1.00 1.00 C ATOM 422 O CYS A 28 -6.549 12.460 -2.327 1.00 1.00 O ATOM 423 CB CYS A 28 -8.350 10.145 -3.194 1.00 1.00 C ATOM 424 SG CYS A 28 -8.774 10.575 -4.898 1.00 1.00 S ATOM 0 H CYS A 28 -7.476 10.256 -0.797 1.00 1.00 H new ATOM 0 HA CYS A 28 -6.345 9.440 -3.449 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -8.747 9.151 -2.986 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -8.866 10.839 -2.530 1.00 1.00 H new ATOM 429 N MET A 29 -5.535 11.642 -4.138 1.00 1.00 N ATOM 430 CA MET A 29 -4.892 12.943 -4.495 1.00 1.00 C ATOM 431 C MET A 29 -4.578 12.897 -5.987 1.00 1.00 C ATOM 432 O MET A 29 -4.264 11.833 -6.477 1.00 1.00 O ATOM 433 CB MET A 29 -3.597 13.116 -3.652 1.00 1.00 C ATOM 434 CG MET A 29 -2.593 11.962 -3.890 1.00 1.00 C ATOM 435 SD MET A 29 -1.089 11.969 -2.880 1.00 1.00 S ATOM 436 CE MET A 29 -0.093 13.120 -3.862 1.00 1.00 C ATOM 0 H MET A 29 -5.323 10.872 -4.773 1.00 1.00 H new ATOM 0 HA MET A 29 -5.545 13.790 -4.284 1.00 1.00 H new ATOM 0 HB2 MET A 29 -3.125 14.066 -3.904 1.00 1.00 H new ATOM 0 HB3 MET A 29 -3.856 13.159 -2.594 1.00 1.00 H new ATOM 0 HG2 MET A 29 -3.112 11.019 -3.720 1.00 1.00 H new ATOM 0 HG3 MET A 29 -2.298 11.979 -4.939 1.00 1.00 H new ATOM 0 HE1 MET A 29 0.654 12.563 -4.428 1.00 1.00 H new ATOM 0 HE2 MET A 29 -0.739 13.664 -4.551 1.00 1.00 H new ATOM 0 HE3 MET A 29 0.406 13.826 -3.199 1.00 1.00 H new ATOM 446 N ASN A 30 -4.657 14.026 -6.650 1.00 1.00 N ATOM 447 CA ASN A 30 -4.375 14.133 -8.126 1.00 1.00 C ATOM 448 C ASN A 30 -4.793 12.839 -8.858 1.00 1.00 C ATOM 449 O ASN A 30 -4.021 12.158 -9.507 1.00 1.00 O ATOM 450 CB ASN A 30 -2.863 14.422 -8.271 1.00 1.00 C ATOM 451 CG ASN A 30 -2.460 14.541 -9.746 1.00 1.00 C ATOM 452 OD1 ASN A 30 -1.584 13.699 -10.225 1.00 1.00 O flip ATOM 453 ND2 ASN A 30 -2.934 15.392 -10.472 1.00 1.00 N flip ATOM 0 H ASN A 30 -4.915 14.912 -6.216 1.00 1.00 H new ATOM 0 HA ASN A 30 -4.953 14.936 -8.584 1.00 1.00 H new ATOM 0 HB2 ASN A 30 -2.615 15.345 -7.748 1.00 1.00 H new ATOM 0 HB3 ASN A 30 -2.291 13.624 -7.798 1.00 1.00 H new ATOM 0 HD21 ASN A 30 -3.619 16.053 -10.104 1.00 1.00 H new ATOM 0 HD22 ASN A 30 -2.647 15.446 -11.449 1.00 1.00 H new ATOM 460 N LYS A 31 -6.063 12.584 -8.684 1.00 1.00 N ATOM 461 CA LYS A 31 -6.791 11.421 -9.242 1.00 1.00 C ATOM 462 C LYS A 31 -5.983 10.118 -9.297 1.00 1.00 C ATOM 463 O LYS A 31 -6.010 9.376 -10.260 1.00 1.00 O ATOM 464 CB LYS A 31 -7.283 11.819 -10.629 1.00 1.00 C ATOM 465 CG LYS A 31 -8.223 13.040 -10.598 1.00 1.00 C ATOM 466 CD LYS A 31 -9.520 12.681 -9.865 1.00 1.00 C ATOM 467 CE LYS A 31 -10.469 13.870 -9.909 1.00 1.00 C ATOM 468 NZ LYS A 31 -11.718 13.495 -9.203 1.00 1.00 N ATOM 0 H LYS A 31 -6.665 13.193 -8.129 1.00 1.00 H new ATOM 0 HA LYS A 31 -7.615 11.188 -8.568 1.00 1.00 H new ATOM 0 HB2 LYS A 31 -6.426 12.041 -11.264 1.00 1.00 H new ATOM 0 HB3 LYS A 31 -7.804 10.975 -11.081 1.00 1.00 H new ATOM 0 HG2 LYS A 31 -7.732 13.875 -10.099 1.00 1.00 H new ATOM 0 HG3 LYS A 31 -8.447 13.363 -11.615 1.00 1.00 H new ATOM 0 HD2 LYS A 31 -9.986 11.812 -10.330 1.00 1.00 H new ATOM 0 HD3 LYS A 31 -9.304 12.411 -8.831 1.00 1.00 H new ATOM 0 HE2 LYS A 31 -10.011 14.739 -9.436 1.00 1.00 H new ATOM 0 HE3 LYS A 31 -10.684 14.146 -10.941 1.00 1.00 H new ATOM 0 HZ1 LYS A 31 -12.381 14.296 -9.222 1.00 1.00 H new ATOM 0 HZ2 LYS A 31 -12.151 12.676 -9.675 1.00 1.00 H new ATOM 0 HZ3 LYS A 31 -11.499 13.250 -8.216 1.00 1.00 H new ATOM 482 N LYS A 32 -5.280 9.912 -8.214 1.00 1.00 N ATOM 483 CA LYS A 32 -4.428 8.700 -8.036 1.00 1.00 C ATOM 484 C LYS A 32 -4.586 8.316 -6.567 1.00 1.00 C ATOM 485 O LYS A 32 -4.856 9.172 -5.742 1.00 1.00 O ATOM 486 CB LYS A 32 -2.917 8.978 -8.356 1.00 1.00 C ATOM 487 CG LYS A 32 -2.242 10.034 -7.461 1.00 1.00 C ATOM 488 CD LYS A 32 -0.713 9.949 -7.680 1.00 1.00 C ATOM 489 CE LYS A 32 0.002 10.963 -6.776 1.00 1.00 C ATOM 490 NZ LYS A 32 -0.352 12.353 -7.176 1.00 1.00 N ATOM 0 H LYS A 32 -5.262 10.554 -7.422 1.00 1.00 H new ATOM 0 HA LYS A 32 -4.737 7.910 -8.720 1.00 1.00 H new ATOM 0 HB2 LYS A 32 -2.365 8.042 -8.267 1.00 1.00 H new ATOM 0 HB3 LYS A 32 -2.835 9.299 -9.395 1.00 1.00 H new ATOM 0 HG2 LYS A 32 -2.606 11.031 -7.709 1.00 1.00 H new ATOM 0 HG3 LYS A 32 -2.486 9.857 -6.414 1.00 1.00 H new ATOM 0 HD2 LYS A 32 -0.361 8.941 -7.460 1.00 1.00 H new ATOM 0 HD3 LYS A 32 -0.475 10.149 -8.725 1.00 1.00 H new ATOM 0 HE2 LYS A 32 -0.278 10.794 -5.736 1.00 1.00 H new ATOM 0 HE3 LYS A 32 1.081 10.822 -6.842 1.00 1.00 H new ATOM 0 HZ1 LYS A 32 0.460 12.980 -7.008 1.00 1.00 H new ATOM 0 HZ2 LYS A 32 -0.600 12.371 -8.186 1.00 1.00 H new ATOM 0 HZ3 LYS A 32 -1.164 12.680 -6.614 1.00 1.00 H new ATOM 504 N CYS A 33 -4.410 7.055 -6.272 1.00 1.00 N ATOM 505 CA CYS A 33 -4.552 6.595 -4.870 1.00 1.00 C ATOM 506 C CYS A 33 -3.230 6.217 -4.202 1.00 1.00 C ATOM 507 O CYS A 33 -2.313 5.719 -4.828 1.00 1.00 O ATOM 508 CB CYS A 33 -5.518 5.408 -4.881 1.00 1.00 C ATOM 509 SG CYS A 33 -5.795 4.495 -3.344 1.00 1.00 S ATOM 0 H CYS A 33 -4.174 6.327 -6.946 1.00 1.00 H new ATOM 0 HA CYS A 33 -4.934 7.422 -4.271 1.00 1.00 H new ATOM 0 HB2 CYS A 33 -6.485 5.773 -5.227 1.00 1.00 H new ATOM 0 HB3 CYS A 33 -5.160 4.698 -5.627 1.00 1.00 H new ATOM 514 N ARG A 34 -3.209 6.492 -2.924 1.00 1.00 N ATOM 515 CA ARG A 34 -2.039 6.217 -2.051 1.00 1.00 C ATOM 516 C ARG A 34 -2.550 5.396 -0.859 1.00 1.00 C ATOM 517 O ARG A 34 -3.714 5.485 -0.523 1.00 1.00 O ATOM 518 CB ARG A 34 -1.478 7.582 -1.624 1.00 1.00 C ATOM 519 CG ARG A 34 -0.119 7.431 -0.900 1.00 1.00 C ATOM 520 CD ARG A 34 -0.335 7.302 0.608 1.00 1.00 C ATOM 521 NE ARG A 34 0.963 6.933 1.244 1.00 1.00 N ATOM 522 CZ ARG A 34 1.442 7.643 2.228 1.00 1.00 C ATOM 523 NH1 ARG A 34 1.692 8.911 2.041 1.00 1.00 N ATOM 524 NH2 ARG A 34 1.653 7.054 3.371 1.00 1.00 N ATOM 0 H ARG A 34 -3.996 6.916 -2.432 1.00 1.00 H new ATOM 0 HA ARG A 34 -1.246 5.652 -2.541 1.00 1.00 H new ATOM 0 HB2 ARG A 34 -1.356 8.218 -2.501 1.00 1.00 H new ATOM 0 HB3 ARG A 34 -2.190 8.080 -0.966 1.00 1.00 H new ATOM 0 HG2 ARG A 34 0.406 6.553 -1.276 1.00 1.00 H new ATOM 0 HG3 ARG A 34 0.512 8.294 -1.112 1.00 1.00 H new ATOM 0 HD2 ARG A 34 -0.704 8.241 1.019 1.00 1.00 H new ATOM 0 HD3 ARG A 34 -1.089 6.544 0.819 1.00 1.00 H new ATOM 0 HE ARG A 34 1.479 6.120 0.907 1.00 1.00 H new ATOM 0 HH11 ARG A 34 1.513 9.338 1.132 1.00 1.00 H new ATOM 0 HH12 ARG A 34 2.067 9.475 2.804 1.00 1.00 H new ATOM 0 HH21 ARG A 34 1.444 6.062 3.479 1.00 1.00 H new ATOM 0 HH22 ARG A 34 2.027 7.585 4.157 1.00 1.00 H new ATOM 538 N CYS A 35 -1.685 4.621 -0.254 1.00 1.00 N ATOM 539 CA CYS A 35 -2.093 3.799 0.915 1.00 1.00 C ATOM 540 C CYS A 35 -1.112 4.099 2.067 1.00 1.00 C ATOM 541 O CYS A 35 0.052 4.357 1.831 1.00 1.00 O ATOM 542 CB CYS A 35 -2.051 2.358 0.444 1.00 1.00 C ATOM 543 SG CYS A 35 -2.881 2.013 -1.127 1.00 1.00 S ATOM 0 H CYS A 35 -0.707 4.525 -0.526 1.00 1.00 H new ATOM 0 HA CYS A 35 -3.094 4.015 1.289 1.00 1.00 H new ATOM 0 HB2 CYS A 35 -1.008 2.056 0.355 1.00 1.00 H new ATOM 0 HB3 CYS A 35 -2.500 1.731 1.215 1.00 1.00 H new ATOM 548 N TYR A 36 -1.608 4.053 3.278 1.00 1.00 N ATOM 549 CA TYR A 36 -0.808 4.318 4.497 1.00 1.00 C ATOM 550 C TYR A 36 -0.662 3.008 5.264 1.00 1.00 C ATOM 551 O TYR A 36 0.432 2.531 5.496 1.00 1.00 O ATOM 552 CB TYR A 36 -1.566 5.340 5.308 1.00 1.00 C ATOM 553 CG TYR A 36 -1.399 6.753 4.736 1.00 1.00 C ATOM 554 CD1 TYR A 36 -2.086 7.141 3.604 1.00 1.00 C ATOM 555 CD2 TYR A 36 -0.552 7.656 5.350 1.00 1.00 C ATOM 556 CE1 TYR A 36 -1.926 8.411 3.096 1.00 1.00 C ATOM 557 CE2 TYR A 36 -0.393 8.927 4.838 1.00 1.00 C ATOM 558 CZ TYR A 36 -1.080 9.312 3.707 1.00 1.00 C ATOM 559 OH TYR A 36 -0.918 10.582 3.191 1.00 1.00 O ATOM 0 H TYR A 36 -2.585 3.831 3.471 1.00 1.00 H new ATOM 0 HA TYR A 36 0.188 4.697 4.268 1.00 1.00 H new ATOM 0 HB2 TYR A 36 -2.624 5.078 5.327 1.00 1.00 H new ATOM 0 HB3 TYR A 36 -1.214 5.321 6.339 1.00 1.00 H new ATOM 0 HD1 TYR A 36 -2.752 6.446 3.114 1.00 1.00 H new ATOM 0 HD2 TYR A 36 -0.010 7.364 6.238 1.00 1.00 H new ATOM 0 HE1 TYR A 36 -2.469 8.704 2.210 1.00 1.00 H new ATOM 0 HE2 TYR A 36 0.273 9.624 5.326 1.00 1.00 H new ATOM 0 HH TYR A 36 -0.286 11.083 3.748 1.00 1.00 H new ATOM 569 N SER A 37 -1.800 2.482 5.631 1.00 1.00 N ATOM 570 CA SER A 37 -1.866 1.199 6.385 1.00 1.00 C ATOM 571 C SER A 37 -2.730 0.269 5.505 1.00 1.00 C ATOM 572 O SER A 37 -3.699 -0.296 5.988 1.00 1.00 O ATOM 573 CB SER A 37 -2.497 1.508 7.771 1.00 1.00 C ATOM 574 OG SER A 37 -2.467 0.266 8.457 1.00 1.00 O ATOM 575 OXT SER A 37 -2.343 0.183 4.348 1.00 1.00 O ATOM 0 H SER A 37 -2.709 2.900 5.434 1.00 1.00 H new ATOM 0 HA SER A 37 -0.905 0.721 6.577 1.00 1.00 H new ATOM 0 HB2 SER A 37 -1.930 2.271 8.305 1.00 1.00 H new ATOM 0 HB3 SER A 37 -3.516 1.881 7.669 1.00 1.00 H new ATOM 0 HG SER A 37 -2.959 -0.406 7.939 1.00 1.00 H new TER 581 SER A 37