USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=11 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 11 ASN : amide:sc= -0.265 X(o=-0.39,f=-0.58) USER MOD Set 1.2: A 12 GLN : amide:sc= -0.125 K(o=-0.39,f=-2.3) USER MOD Set 2.1: A 10 SER OG : rot -160:sc= 0.369 USER MOD Set 2.2: A 27 LYS NZ :NH3+ -122:sc= -0.835 (180deg=-2.15) USER MOD Set 3.1: A 8 THR OG1 : rot 180:sc= 0.118 USER MOD Set 3.2: A 31 LYS NZ :NH3+ 140:sc= 0.116 (180deg=-0.218) USER MOD Single : A 1 PCA N :NH3+ 180:sc= -0.034 (180deg=-0.034) USER MOD Single : A 3 THR OG1 : rot -7:sc= 0.79 USER MOD Single : A 4 GLN : amide:sc= -1.89! C(o=-1.9!,f=-1.9!) USER MOD Single : A 6 SER OG : rot 180:sc= 0.045 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 163:sc= -0.0515 (180deg=-0.404) USER MOD Single : A 21 HIS : no HD1:sc= -2.28 X(o=-2.3,f=-2.4!) USER MOD Single : A 22 ASN : amide:sc= -4.63! K(o=-4.6!,f=0.24) USER MOD Single : A 23 THR OG1 : rot -95:sc= -0.014 USER MOD Single : A 24 ASN : amide:sc= -0.314 K(o=-0.31,f=-0.95) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.2 K(o=-0.2,f=-2.2) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 SER OG : rot -59:sc= 0.354 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 2.360 2.502 0.616 1.00 1.00 N HETATM 2 CA PCA A 1 3.123 2.311 -0.640 1.00 1.00 C HETATM 3 CB PCA A 1 3.430 0.815 -0.627 1.00 1.00 C HETATM 4 CG PCA A 1 2.165 0.260 0.044 1.00 1.00 C HETATM 5 CD PCA A 1 1.821 1.387 1.019 1.00 1.00 C HETATM 6 OE PCA A 1 1.143 1.234 2.011 1.00 1.00 O HETATM 7 C PCA A 1 2.283 2.795 -1.831 1.00 1.00 C HETATM 8 O PCA A 1 1.721 1.987 -2.546 1.00 1.00 O HETATM 0 H2 PCA A 1 2.930 2.174 1.422 1.00 1.00 H new HETATM 0 HA PCA A 1 4.046 2.885 -0.726 1.00 1.00 H new HETATM 0 HB2 PCA A 1 3.573 0.415 -1.631 1.00 1.00 H new HETATM 0 HB3 PCA A 1 4.332 0.584 -0.060 1.00 1.00 H new HETATM 0 HG2 PCA A 1 1.365 0.080 -0.674 1.00 1.00 H new HETATM 0 HG3 PCA A 1 2.352 -0.684 0.557 1.00 1.00 H new ATOM 15 N PHE A 2 2.233 4.100 -1.968 1.00 1.00 N ATOM 16 CA PHE A 2 1.488 4.823 -3.047 1.00 1.00 C ATOM 17 C PHE A 2 1.222 3.974 -4.308 1.00 1.00 C ATOM 18 O PHE A 2 2.083 3.234 -4.746 1.00 1.00 O ATOM 19 CB PHE A 2 2.316 6.080 -3.396 1.00 1.00 C ATOM 20 CG PHE A 2 1.479 7.356 -3.374 1.00 1.00 C ATOM 21 CD1 PHE A 2 0.398 7.389 -4.183 1.00 1.00 C ATOM 22 CD2 PHE A 2 1.773 8.451 -2.583 1.00 1.00 C ATOM 23 CE1 PHE A 2 -0.425 8.492 -4.242 1.00 1.00 C ATOM 24 CE2 PHE A 2 0.961 9.568 -2.627 1.00 1.00 C ATOM 25 CZ PHE A 2 -0.140 9.588 -3.459 1.00 1.00 C ATOM 0 H PHE A 2 2.714 4.732 -1.328 1.00 1.00 H new ATOM 0 HA PHE A 2 0.495 5.076 -2.675 1.00 1.00 H new ATOM 0 HB2 PHE A 2 3.139 6.177 -2.688 1.00 1.00 H new ATOM 0 HB3 PHE A 2 2.759 5.957 -4.384 1.00 1.00 H new ATOM 0 HD1 PHE A 2 0.174 6.530 -4.798 1.00 1.00 H new ATOM 0 HD2 PHE A 2 2.635 8.433 -1.933 1.00 1.00 H new ATOM 0 HE1 PHE A 2 -1.285 8.497 -4.896 1.00 1.00 H new ATOM 0 HE2 PHE A 2 1.188 10.425 -2.010 1.00 1.00 H new ATOM 0 HZ PHE A 2 -0.776 10.460 -3.496 1.00 1.00 H new ATOM 35 N THR A 3 0.046 4.121 -4.861 1.00 1.00 N ATOM 36 CA THR A 3 -0.334 3.359 -6.075 1.00 1.00 C ATOM 37 C THR A 3 -0.483 4.317 -7.249 1.00 1.00 C ATOM 38 O THR A 3 -0.353 5.521 -7.133 1.00 1.00 O ATOM 39 CB THR A 3 -1.679 2.615 -5.826 1.00 1.00 C ATOM 40 OG1 THR A 3 -2.639 3.621 -5.525 1.00 1.00 O ATOM 41 CG2 THR A 3 -1.600 1.731 -4.565 1.00 1.00 C ATOM 0 H THR A 3 -0.677 4.750 -4.511 1.00 1.00 H new ATOM 0 HA THR A 3 0.441 2.628 -6.303 1.00 1.00 H new ATOM 0 HB THR A 3 -1.919 2.003 -6.696 1.00 1.00 H new ATOM 0 HG1 THR A 3 -2.189 4.487 -5.438 1.00 1.00 H new ATOM 0 HG21 THR A 3 -2.553 1.224 -4.416 1.00 1.00 H new ATOM 0 HG22 THR A 3 -0.810 0.990 -4.689 1.00 1.00 H new ATOM 0 HG23 THR A 3 -1.381 2.353 -3.697 1.00 1.00 H new ATOM 49 N GLN A 4 -0.760 3.683 -8.347 1.00 1.00 N ATOM 50 CA GLN A 4 -0.959 4.321 -9.647 1.00 1.00 C ATOM 51 C GLN A 4 -2.369 4.056 -10.189 1.00 1.00 C ATOM 52 O GLN A 4 -2.580 4.010 -11.386 1.00 1.00 O ATOM 53 CB GLN A 4 0.147 3.787 -10.615 1.00 1.00 C ATOM 54 CG GLN A 4 0.302 2.238 -10.525 1.00 1.00 C ATOM 55 CD GLN A 4 -1.013 1.518 -10.853 1.00 1.00 C ATOM 56 OE1 GLN A 4 -1.463 1.496 -11.981 1.00 1.00 O ATOM 57 NE2 GLN A 4 -1.660 0.921 -9.889 1.00 1.00 N ATOM 0 H GLN A 4 -0.861 2.669 -8.382 1.00 1.00 H new ATOM 0 HA GLN A 4 -0.873 5.403 -9.552 1.00 1.00 H new ATOM 0 HB2 GLN A 4 -0.100 4.068 -11.639 1.00 1.00 H new ATOM 0 HB3 GLN A 4 1.099 4.261 -10.375 1.00 1.00 H new ATOM 0 HG2 GLN A 4 1.079 1.909 -11.215 1.00 1.00 H new ATOM 0 HG3 GLN A 4 0.628 1.962 -9.522 1.00 1.00 H new ATOM 0 HE21 GLN A 4 -1.288 0.936 -8.939 1.00 1.00 H new ATOM 0 HE22 GLN A 4 -2.538 0.440 -10.085 1.00 1.00 H new ATOM 66 N GLU A 5 -3.296 3.895 -9.277 1.00 1.00 N ATOM 67 CA GLU A 5 -4.715 3.632 -9.672 1.00 1.00 C ATOM 68 C GLU A 5 -5.483 4.885 -9.244 1.00 1.00 C ATOM 69 O GLU A 5 -5.156 5.504 -8.250 1.00 1.00 O ATOM 70 CB GLU A 5 -5.253 2.412 -8.916 1.00 1.00 C ATOM 71 CG GLU A 5 -6.258 1.573 -9.744 1.00 1.00 C ATOM 72 CD GLU A 5 -7.384 2.433 -10.354 1.00 1.00 C ATOM 73 OE1 GLU A 5 -8.350 2.669 -9.648 1.00 1.00 O ATOM 74 OE2 GLU A 5 -7.214 2.815 -11.501 1.00 1.00 O ATOM 0 H GLU A 5 -3.130 3.935 -8.271 1.00 1.00 H new ATOM 0 HA GLU A 5 -4.813 3.428 -10.738 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -4.417 1.778 -8.621 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -5.738 2.746 -7.999 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -5.725 1.058 -10.543 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -6.696 0.805 -9.107 1.00 1.00 H new ATOM 81 N SER A 6 -6.489 5.198 -10.012 1.00 1.00 N ATOM 82 CA SER A 6 -7.345 6.356 -9.787 1.00 1.00 C ATOM 83 C SER A 6 -8.397 6.242 -8.692 1.00 1.00 C ATOM 84 O SER A 6 -8.832 5.171 -8.316 1.00 1.00 O ATOM 85 CB SER A 6 -8.012 6.671 -11.118 1.00 1.00 C ATOM 86 OG SER A 6 -8.637 5.461 -11.537 1.00 1.00 O ATOM 0 H SER A 6 -6.752 4.651 -10.832 1.00 1.00 H new ATOM 0 HA SER A 6 -6.696 7.149 -9.416 1.00 1.00 H new ATOM 0 HB2 SER A 6 -8.744 7.471 -11.008 1.00 1.00 H new ATOM 0 HB3 SER A 6 -7.280 7.007 -11.852 1.00 1.00 H new ATOM 0 HG SER A 6 -9.087 5.606 -12.395 1.00 1.00 H new ATOM 92 N CYS A 7 -8.748 7.413 -8.233 1.00 1.00 N ATOM 93 CA CYS A 7 -9.766 7.577 -7.153 1.00 1.00 C ATOM 94 C CYS A 7 -10.444 8.925 -7.332 1.00 1.00 C ATOM 95 O CYS A 7 -9.897 9.849 -7.902 1.00 1.00 O ATOM 96 CB CYS A 7 -9.045 7.507 -5.826 1.00 1.00 C ATOM 97 SG CYS A 7 -7.737 8.739 -5.648 1.00 1.00 S ATOM 0 H CYS A 7 -8.358 8.292 -8.573 1.00 1.00 H new ATOM 0 HA CYS A 7 -10.526 6.797 -7.192 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -9.769 7.639 -5.022 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -8.615 6.513 -5.708 1.00 1.00 H new ATOM 102 N THR A 8 -11.632 8.975 -6.813 1.00 1.00 N ATOM 103 CA THR A 8 -12.455 10.210 -6.876 1.00 1.00 C ATOM 104 C THR A 8 -12.336 10.816 -5.479 1.00 1.00 C ATOM 105 O THR A 8 -12.343 12.020 -5.307 1.00 1.00 O ATOM 106 CB THR A 8 -13.873 9.839 -7.189 1.00 1.00 C ATOM 107 OG1 THR A 8 -13.816 9.162 -8.437 1.00 1.00 O ATOM 108 CG2 THR A 8 -14.773 11.074 -7.411 1.00 1.00 C ATOM 0 H THR A 8 -12.080 8.193 -6.335 1.00 1.00 H new ATOM 0 HA THR A 8 -12.132 10.911 -7.645 1.00 1.00 H new ATOM 0 HB THR A 8 -14.283 9.259 -6.362 1.00 1.00 H new ATOM 0 HG1 THR A 8 -14.719 8.888 -8.702 1.00 1.00 H new ATOM 0 HG21 THR A 8 -15.789 10.748 -7.634 1.00 1.00 H new ATOM 0 HG22 THR A 8 -14.778 11.687 -6.510 1.00 1.00 H new ATOM 0 HG23 THR A 8 -14.388 11.660 -8.246 1.00 1.00 H new ATOM 116 N ALA A 9 -12.227 9.922 -4.526 1.00 1.00 N ATOM 117 CA ALA A 9 -12.098 10.330 -3.093 1.00 1.00 C ATOM 118 C ALA A 9 -11.330 9.261 -2.312 1.00 1.00 C ATOM 119 O ALA A 9 -11.144 8.164 -2.800 1.00 1.00 O ATOM 120 CB ALA A 9 -13.503 10.502 -2.496 1.00 1.00 C ATOM 0 H ALA A 9 -12.222 8.914 -4.683 1.00 1.00 H new ATOM 0 HA ALA A 9 -11.552 11.271 -3.028 1.00 1.00 H new ATOM 0 HB1 ALA A 9 -13.420 10.800 -1.451 1.00 1.00 H new ATOM 0 HB2 ALA A 9 -14.042 11.270 -3.050 1.00 1.00 H new ATOM 0 HB3 ALA A 9 -14.045 9.559 -2.563 1.00 1.00 H new ATOM 126 N SER A 10 -10.903 9.622 -1.125 1.00 1.00 N ATOM 127 CA SER A 10 -10.152 8.695 -0.236 1.00 1.00 C ATOM 128 C SER A 10 -10.969 7.396 -0.090 1.00 1.00 C ATOM 129 O SER A 10 -10.479 6.284 -0.152 1.00 1.00 O ATOM 130 CB SER A 10 -9.962 9.355 1.135 1.00 1.00 C ATOM 131 OG SER A 10 -9.288 8.368 1.902 1.00 1.00 O ATOM 0 H SER A 10 -11.052 10.550 -0.729 1.00 1.00 H new ATOM 0 HA SER A 10 -9.172 8.468 -0.657 1.00 1.00 H new ATOM 0 HB2 SER A 10 -9.375 10.271 1.059 1.00 1.00 H new ATOM 0 HB3 SER A 10 -10.918 9.625 1.584 1.00 1.00 H new ATOM 0 HG SER A 10 -9.402 8.561 2.856 1.00 1.00 H new ATOM 137 N ASN A 11 -12.233 7.659 0.107 1.00 1.00 N ATOM 138 CA ASN A 11 -13.268 6.614 0.285 1.00 1.00 C ATOM 139 C ASN A 11 -13.167 5.527 -0.768 1.00 1.00 C ATOM 140 O ASN A 11 -13.334 4.352 -0.504 1.00 1.00 O ATOM 141 CB ASN A 11 -14.624 7.282 0.239 1.00 1.00 C ATOM 142 CG ASN A 11 -15.725 6.316 0.707 1.00 1.00 C ATOM 143 OD1 ASN A 11 -15.981 5.292 0.106 1.00 1.00 O ATOM 144 ND2 ASN A 11 -16.400 6.610 1.783 1.00 1.00 N ATOM 0 H ASN A 11 -12.602 8.609 0.153 1.00 1.00 H new ATOM 0 HA ASN A 11 -13.118 6.124 1.247 1.00 1.00 H new ATOM 0 HB2 ASN A 11 -14.619 8.169 0.872 1.00 1.00 H new ATOM 0 HB3 ASN A 11 -14.835 7.617 -0.777 1.00 1.00 H new ATOM 0 HD21 ASN A 11 -17.134 5.983 2.112 1.00 1.00 H new ATOM 0 HD22 ASN A 11 -16.194 7.467 2.296 1.00 1.00 H new ATOM 151 N GLN A 12 -12.886 5.996 -1.950 1.00 1.00 N ATOM 152 CA GLN A 12 -12.740 5.150 -3.124 1.00 1.00 C ATOM 153 C GLN A 12 -11.296 4.657 -3.232 1.00 1.00 C ATOM 154 O GLN A 12 -11.050 3.592 -3.758 1.00 1.00 O ATOM 155 CB GLN A 12 -13.157 6.007 -4.299 1.00 1.00 C ATOM 156 CG GLN A 12 -14.598 5.710 -4.766 1.00 1.00 C ATOM 157 CD GLN A 12 -15.607 6.098 -3.673 1.00 1.00 C ATOM 158 OE1 GLN A 12 -15.670 5.497 -2.619 1.00 1.00 O ATOM 159 NE2 GLN A 12 -16.413 7.101 -3.886 1.00 1.00 N ATOM 0 H GLN A 12 -12.748 6.989 -2.139 1.00 1.00 H new ATOM 0 HA GLN A 12 -13.357 4.253 -3.080 1.00 1.00 H new ATOM 0 HB2 GLN A 12 -13.077 7.059 -4.024 1.00 1.00 H new ATOM 0 HB3 GLN A 12 -12.469 5.841 -5.128 1.00 1.00 H new ATOM 0 HG2 GLN A 12 -14.812 6.264 -5.680 1.00 1.00 H new ATOM 0 HG3 GLN A 12 -14.699 4.651 -5.004 1.00 1.00 H new ATOM 0 HE21 GLN A 12 -16.369 7.613 -4.767 1.00 1.00 H new ATOM 0 HE22 GLN A 12 -17.088 7.374 -3.171 1.00 1.00 H new ATOM 168 N CYS A 13 -10.385 5.448 -2.722 1.00 1.00 N ATOM 169 CA CYS A 13 -8.937 5.069 -2.771 1.00 1.00 C ATOM 170 C CYS A 13 -8.745 3.828 -1.905 1.00 1.00 C ATOM 171 O CYS A 13 -7.855 3.037 -2.137 1.00 1.00 O ATOM 172 CB CYS A 13 -8.083 6.227 -2.238 1.00 1.00 C ATOM 173 SG CYS A 13 -6.343 5.933 -1.841 1.00 1.00 S ATOM 0 H CYS A 13 -10.581 6.342 -2.272 1.00 1.00 H new ATOM 0 HA CYS A 13 -8.630 4.859 -3.795 1.00 1.00 H new ATOM 0 HB2 CYS A 13 -8.120 7.028 -2.976 1.00 1.00 H new ATOM 0 HB3 CYS A 13 -8.566 6.602 -1.336 1.00 1.00 H new ATOM 178 N TRP A 14 -9.603 3.705 -0.925 1.00 1.00 N ATOM 179 CA TRP A 14 -9.544 2.546 -0.004 1.00 1.00 C ATOM 180 C TRP A 14 -9.736 1.270 -0.824 1.00 1.00 C ATOM 181 O TRP A 14 -9.008 0.311 -0.677 1.00 1.00 O ATOM 182 CB TRP A 14 -10.664 2.626 1.023 1.00 1.00 C ATOM 183 CG TRP A 14 -10.633 3.928 1.826 1.00 1.00 C ATOM 184 CD1 TRP A 14 -9.544 4.702 2.083 1.00 1.00 C ATOM 185 CD2 TRP A 14 -11.709 4.468 2.423 1.00 1.00 C ATOM 186 NE1 TRP A 14 -10.039 5.670 2.830 1.00 1.00 N ATOM 187 CE2 TRP A 14 -11.336 5.624 3.097 1.00 1.00 C ATOM 188 CE3 TRP A 14 -13.035 4.035 2.439 1.00 1.00 C ATOM 189 CZ2 TRP A 14 -12.293 6.354 3.798 1.00 1.00 C ATOM 190 CZ3 TRP A 14 -13.992 4.765 3.141 1.00 1.00 C ATOM 191 CH2 TRP A 14 -13.620 5.925 3.820 1.00 1.00 C ATOM 0 H TRP A 14 -10.350 4.371 -0.727 1.00 1.00 H new ATOM 0 HA TRP A 14 -8.583 2.546 0.511 1.00 1.00 H new ATOM 0 HB2 TRP A 14 -11.625 2.539 0.515 1.00 1.00 H new ATOM 0 HB3 TRP A 14 -10.587 1.780 1.706 1.00 1.00 H new ATOM 0 HD1 TRP A 14 -8.525 4.559 1.756 1.00 1.00 H new ATOM 0 HE1 TRP A 14 -9.449 6.422 3.187 1.00 1.00 H new ATOM 0 HE3 TRP A 14 -13.319 3.138 1.909 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 -12.007 7.253 4.325 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 -15.020 4.433 3.159 1.00 1.00 H new ATOM 0 HH2 TRP A 14 -14.361 6.492 4.364 1.00 1.00 H new ATOM 202 N SER A 15 -10.739 1.342 -1.665 1.00 1.00 N ATOM 203 CA SER A 15 -11.132 0.248 -2.559 1.00 1.00 C ATOM 204 C SER A 15 -9.956 -0.201 -3.405 1.00 1.00 C ATOM 205 O SER A 15 -9.734 -1.378 -3.610 1.00 1.00 O ATOM 206 CB SER A 15 -12.288 0.717 -3.467 1.00 1.00 C ATOM 207 OG SER A 15 -12.651 -0.447 -4.196 1.00 1.00 O ATOM 0 H SER A 15 -11.324 2.172 -1.759 1.00 1.00 H new ATOM 0 HA SER A 15 -11.462 -0.598 -1.957 1.00 1.00 H new ATOM 0 HB2 SER A 15 -13.125 1.098 -2.882 1.00 1.00 H new ATOM 0 HB3 SER A 15 -11.972 1.521 -4.132 1.00 1.00 H new ATOM 0 HG SER A 15 -13.390 -0.235 -4.804 1.00 1.00 H new ATOM 213 N ILE A 16 -9.244 0.791 -3.866 1.00 1.00 N ATOM 214 CA ILE A 16 -8.050 0.508 -4.717 1.00 1.00 C ATOM 215 C ILE A 16 -7.008 -0.191 -3.861 1.00 1.00 C ATOM 216 O ILE A 16 -6.456 -1.194 -4.258 1.00 1.00 O ATOM 217 CB ILE A 16 -7.492 1.817 -5.287 1.00 1.00 C ATOM 218 CG1 ILE A 16 -8.225 2.242 -6.593 1.00 1.00 C ATOM 219 CG2 ILE A 16 -5.959 1.788 -5.539 1.00 1.00 C ATOM 220 CD1 ILE A 16 -9.686 2.630 -6.335 1.00 1.00 C ATOM 0 H ILE A 16 -9.434 1.778 -3.693 1.00 1.00 H new ATOM 0 HA ILE A 16 -8.325 -0.133 -5.554 1.00 1.00 H new ATOM 0 HB ILE A 16 -7.679 2.558 -4.510 1.00 1.00 H new ATOM 0 HG12 ILE A 16 -7.701 3.085 -7.044 1.00 1.00 H new ATOM 0 HG13 ILE A 16 -8.189 1.423 -7.311 1.00 1.00 H new ATOM 0 HG21 ILE A 16 -5.638 2.749 -5.942 1.00 1.00 H new ATOM 0 HG22 ILE A 16 -5.439 1.597 -4.600 1.00 1.00 H new ATOM 0 HG23 ILE A 16 -5.722 0.998 -6.252 1.00 1.00 H new ATOM 0 HD11 ILE A 16 -10.157 2.919 -7.274 1.00 1.00 H new ATOM 0 HD12 ILE A 16 -10.218 1.780 -5.909 1.00 1.00 H new ATOM 0 HD13 ILE A 16 -9.722 3.467 -5.638 1.00 1.00 H new ATOM 232 N CYS A 17 -6.777 0.359 -2.703 1.00 1.00 N ATOM 233 CA CYS A 17 -5.776 -0.242 -1.785 1.00 1.00 C ATOM 234 C CYS A 17 -6.223 -1.611 -1.291 1.00 1.00 C ATOM 235 O CYS A 17 -5.407 -2.409 -0.883 1.00 1.00 O ATOM 236 CB CYS A 17 -5.566 0.718 -0.618 1.00 1.00 C ATOM 237 SG CYS A 17 -4.848 2.317 -1.051 1.00 1.00 S ATOM 0 H CYS A 17 -7.239 1.199 -2.354 1.00 1.00 H new ATOM 0 HA CYS A 17 -4.837 -0.394 -2.318 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -6.527 0.890 -0.133 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -4.920 0.235 0.116 1.00 1.00 H new ATOM 242 N LYS A 18 -7.507 -1.841 -1.353 1.00 1.00 N ATOM 243 CA LYS A 18 -8.100 -3.116 -0.915 1.00 1.00 C ATOM 244 C LYS A 18 -7.832 -4.197 -1.964 1.00 1.00 C ATOM 245 O LYS A 18 -7.604 -5.342 -1.625 1.00 1.00 O ATOM 246 CB LYS A 18 -9.591 -2.863 -0.718 1.00 1.00 C ATOM 247 CG LYS A 18 -10.275 -4.096 -0.098 1.00 1.00 C ATOM 248 CD LYS A 18 -11.771 -3.781 0.116 1.00 1.00 C ATOM 249 CE LYS A 18 -12.477 -4.998 0.744 1.00 1.00 C ATOM 250 NZ LYS A 18 -11.903 -5.299 2.086 1.00 1.00 N ATOM 0 H LYS A 18 -8.185 -1.165 -1.704 1.00 1.00 H new ATOM 0 HA LYS A 18 -7.663 -3.471 0.018 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -9.736 -1.997 -0.072 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -10.055 -2.627 -1.676 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -10.161 -4.960 -0.753 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -9.804 -4.352 0.851 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -11.880 -2.912 0.764 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -12.239 -3.529 -0.836 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -13.545 -4.799 0.835 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -12.368 -5.865 0.093 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -12.555 -5.915 2.612 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -10.988 -5.781 1.972 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -11.764 -4.412 2.611 1.00 1.00 H new ATOM 264 N ARG A 19 -7.869 -3.795 -3.210 1.00 1.00 N ATOM 265 CA ARG A 19 -7.629 -4.725 -4.325 1.00 1.00 C ATOM 266 C ARG A 19 -6.146 -4.752 -4.728 1.00 1.00 C ATOM 267 O ARG A 19 -5.721 -5.584 -5.507 1.00 1.00 O ATOM 268 CB ARG A 19 -8.520 -4.292 -5.489 1.00 1.00 C ATOM 269 CG ARG A 19 -8.181 -2.903 -6.036 1.00 1.00 C ATOM 270 CD ARG A 19 -9.249 -2.452 -7.040 1.00 1.00 C ATOM 271 NE ARG A 19 -10.530 -2.281 -6.290 1.00 1.00 N ATOM 272 CZ ARG A 19 -11.604 -2.926 -6.655 1.00 1.00 C ATOM 273 NH1 ARG A 19 -12.200 -2.587 -7.766 1.00 1.00 N ATOM 274 NH2 ARG A 19 -12.048 -3.887 -5.894 1.00 1.00 N ATOM 0 H ARG A 19 -8.061 -2.835 -3.494 1.00 1.00 H new ATOM 0 HA ARG A 19 -7.877 -5.743 -4.023 1.00 1.00 H new ATOM 0 HB2 ARG A 19 -8.432 -5.022 -6.294 1.00 1.00 H new ATOM 0 HB3 ARG A 19 -9.560 -4.301 -5.163 1.00 1.00 H new ATOM 0 HG2 ARG A 19 -8.117 -2.187 -5.216 1.00 1.00 H new ATOM 0 HG3 ARG A 19 -7.204 -2.923 -6.518 1.00 1.00 H new ATOM 0 HD2 ARG A 19 -8.956 -1.516 -7.516 1.00 1.00 H new ATOM 0 HD3 ARG A 19 -9.365 -3.191 -7.833 1.00 1.00 H new ATOM 0 HE ARG A 19 -10.565 -1.655 -5.486 1.00 1.00 H new ATOM 0 HH11 ARG A 19 -11.825 -1.828 -8.335 1.00 1.00 H new ATOM 0 HH12 ARG A 19 -13.041 -3.081 -8.065 1.00 1.00 H new ATOM 0 HH21 ARG A 19 -11.557 -4.122 -5.031 1.00 1.00 H new ATOM 0 HH22 ARG A 19 -12.886 -4.403 -6.161 1.00 1.00 H new ATOM 288 N LEU A 20 -5.418 -3.822 -4.163 1.00 1.00 N ATOM 289 CA LEU A 20 -3.944 -3.687 -4.423 1.00 1.00 C ATOM 290 C LEU A 20 -3.136 -4.176 -3.225 1.00 1.00 C ATOM 291 O LEU A 20 -2.540 -5.236 -3.260 1.00 1.00 O ATOM 292 CB LEU A 20 -3.577 -2.177 -4.718 1.00 1.00 C ATOM 293 CG LEU A 20 -3.486 -1.931 -6.234 1.00 1.00 C ATOM 294 CD1 LEU A 20 -4.770 -2.189 -6.901 1.00 1.00 C ATOM 295 CD2 LEU A 20 -2.964 -0.524 -6.562 1.00 1.00 C ATOM 0 H LEU A 20 -5.791 -3.130 -3.514 1.00 1.00 H new ATOM 0 HA LEU A 20 -3.698 -4.299 -5.291 1.00 1.00 H new ATOM 0 HB2 LEU A 20 -4.331 -1.521 -4.282 1.00 1.00 H new ATOM 0 HB3 LEU A 20 -2.627 -1.929 -4.246 1.00 1.00 H new ATOM 0 HG LEU A 20 -2.759 -2.643 -6.624 1.00 1.00 H new ATOM 0 HD11 LEU A 20 -4.668 -2.005 -7.970 1.00 1.00 H new ATOM 0 HD12 LEU A 20 -5.063 -3.226 -6.738 1.00 1.00 H new ATOM 0 HD13 LEU A 20 -5.533 -1.528 -6.490 1.00 1.00 H new ATOM 0 HD21 LEU A 20 -2.917 -0.396 -7.643 1.00 1.00 H new ATOM 0 HD22 LEU A 20 -3.636 0.222 -6.138 1.00 1.00 H new ATOM 0 HD23 LEU A 20 -1.968 -0.397 -6.138 1.00 1.00 H new ATOM 307 N HIS A 21 -3.160 -3.368 -2.208 1.00 1.00 N ATOM 308 CA HIS A 21 -2.439 -3.650 -0.942 1.00 1.00 C ATOM 309 C HIS A 21 -3.354 -3.929 0.268 1.00 1.00 C ATOM 310 O HIS A 21 -3.123 -3.444 1.355 1.00 1.00 O ATOM 311 CB HIS A 21 -1.507 -2.440 -0.669 1.00 1.00 C ATOM 312 CG HIS A 21 -0.309 -2.441 -1.608 1.00 1.00 C ATOM 313 ND1 HIS A 21 0.922 -2.270 -1.261 1.00 1.00 N ATOM 314 CD2 HIS A 21 -0.260 -2.609 -2.968 1.00 1.00 C ATOM 315 CE1 HIS A 21 1.680 -2.325 -2.309 1.00 1.00 C ATOM 316 NE2 HIS A 21 0.982 -2.535 -3.400 1.00 1.00 N ATOM 0 H HIS A 21 -3.672 -2.486 -2.204 1.00 1.00 H new ATOM 0 HA HIS A 21 -1.878 -4.576 -1.068 1.00 1.00 H new ATOM 0 HB2 HIS A 21 -2.067 -1.513 -0.791 1.00 1.00 H new ATOM 0 HB3 HIS A 21 -1.162 -2.470 0.364 1.00 1.00 H new ATOM 0 HD2 HIS A 21 -1.121 -2.779 -3.598 1.00 1.00 H new ATOM 0 HE1 HIS A 21 2.754 -2.212 -2.288 1.00 1.00 H new ATOM 0 HE2 HIS A 21 1.322 -2.621 -4.358 1.00 1.00 H new ATOM 324 N ASN A 22 -4.358 -4.725 0.002 1.00 1.00 N ATOM 325 CA ASN A 22 -5.420 -5.199 0.942 1.00 1.00 C ATOM 326 C ASN A 22 -5.653 -4.366 2.194 1.00 1.00 C ATOM 327 O ASN A 22 -5.592 -4.821 3.320 1.00 1.00 O ATOM 328 CB ASN A 22 -5.052 -6.649 1.299 1.00 1.00 C ATOM 329 CG ASN A 22 -4.912 -7.500 0.024 1.00 1.00 C ATOM 330 OD1 ASN A 22 -4.568 -8.664 0.074 1.00 1.00 O ATOM 331 ND2 ASN A 22 -5.173 -6.955 -1.131 1.00 1.00 N ATOM 0 H ASN A 22 -4.492 -5.103 -0.936 1.00 1.00 H new ATOM 0 HA ASN A 22 -6.377 -5.105 0.430 1.00 1.00 H new ATOM 0 HB2 ASN A 22 -4.117 -6.666 1.859 1.00 1.00 H new ATOM 0 HB3 ASN A 22 -5.818 -7.076 1.946 1.00 1.00 H new ATOM 0 HD21 ASN A 22 -5.088 -7.505 -1.986 1.00 1.00 H new ATOM 0 HD22 ASN A 22 -5.462 -5.978 -1.180 1.00 1.00 H new ATOM 338 N THR A 23 -5.917 -3.130 1.887 1.00 1.00 N ATOM 339 CA THR A 23 -6.192 -2.097 2.907 1.00 1.00 C ATOM 340 C THR A 23 -7.399 -1.215 2.573 1.00 1.00 C ATOM 341 O THR A 23 -7.869 -1.185 1.453 1.00 1.00 O ATOM 342 CB THR A 23 -4.923 -1.250 3.061 1.00 1.00 C ATOM 343 OG1 THR A 23 -4.348 -1.079 1.771 1.00 1.00 O ATOM 344 CG2 THR A 23 -3.883 -2.007 3.876 1.00 1.00 C ATOM 0 H THR A 23 -5.954 -2.785 0.928 1.00 1.00 H new ATOM 0 HA THR A 23 -6.453 -2.593 3.842 1.00 1.00 H new ATOM 0 HB THR A 23 -5.186 -0.307 3.540 1.00 1.00 H new ATOM 0 HG1 THR A 23 -3.658 -1.760 1.627 1.00 1.00 H new ATOM 0 HG21 THR A 23 -2.986 -1.396 3.979 1.00 1.00 H new ATOM 0 HG22 THR A 23 -4.286 -2.229 4.864 1.00 1.00 H new ATOM 0 HG23 THR A 23 -3.631 -2.939 3.369 1.00 1.00 H new ATOM 352 N ASN A 24 -7.844 -0.522 3.592 1.00 1.00 N ATOM 353 CA ASN A 24 -8.979 0.394 3.558 1.00 1.00 C ATOM 354 C ASN A 24 -8.576 1.780 4.081 1.00 1.00 C ATOM 355 O ASN A 24 -9.387 2.678 4.197 1.00 1.00 O ATOM 356 CB ASN A 24 -10.085 -0.199 4.411 1.00 1.00 C ATOM 357 CG ASN A 24 -11.420 0.504 4.127 1.00 1.00 C ATOM 358 OD1 ASN A 24 -11.994 0.376 3.065 1.00 1.00 O ATOM 359 ND2 ASN A 24 -11.945 1.261 5.052 1.00 1.00 N ATOM 0 H ASN A 24 -7.411 -0.577 4.514 1.00 1.00 H new ATOM 0 HA ASN A 24 -9.324 0.522 2.532 1.00 1.00 H new ATOM 0 HB2 ASN A 24 -10.178 -1.265 4.206 1.00 1.00 H new ATOM 0 HB3 ASN A 24 -9.832 -0.098 5.466 1.00 1.00 H new ATOM 0 HD21 ASN A 24 -12.830 1.738 4.879 1.00 1.00 H new ATOM 0 HD22 ASN A 24 -11.471 1.375 5.948 1.00 1.00 H new ATOM 366 N ARG A 25 -7.310 1.878 4.378 1.00 1.00 N ATOM 367 CA ARG A 25 -6.696 3.133 4.907 1.00 1.00 C ATOM 368 C ARG A 25 -5.694 3.716 3.897 1.00 1.00 C ATOM 369 O ARG A 25 -4.498 3.504 3.960 1.00 1.00 O ATOM 370 CB ARG A 25 -6.036 2.771 6.270 1.00 1.00 C ATOM 371 CG ARG A 25 -5.037 1.583 6.143 1.00 1.00 C ATOM 372 CD ARG A 25 -5.178 0.656 7.359 1.00 1.00 C ATOM 373 NE ARG A 25 -6.550 0.062 7.325 1.00 1.00 N ATOM 374 CZ ARG A 25 -6.701 -1.231 7.251 1.00 1.00 C ATOM 375 NH1 ARG A 25 -6.569 -1.811 6.092 1.00 1.00 N ATOM 376 NH2 ARG A 25 -6.979 -1.898 8.337 1.00 1.00 N ATOM 0 H ARG A 25 -6.649 1.109 4.272 1.00 1.00 H new ATOM 0 HA ARG A 25 -7.443 3.912 5.059 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -5.513 3.643 6.661 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -6.812 2.515 6.991 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -5.232 1.028 5.226 1.00 1.00 H new ATOM 0 HG3 ARG A 25 -4.016 1.959 6.077 1.00 1.00 H new ATOM 0 HD2 ARG A 25 -4.422 -0.128 7.331 1.00 1.00 H new ATOM 0 HD3 ARG A 25 -5.026 1.213 8.284 1.00 1.00 H new ATOM 0 HE ARG A 25 -7.369 0.669 7.360 1.00 1.00 H new ATOM 0 HH11 ARG A 25 -6.352 -1.255 5.265 1.00 1.00 H new ATOM 0 HH12 ARG A 25 -6.683 -2.821 6.011 1.00 1.00 H new ATOM 0 HH21 ARG A 25 -7.075 -1.408 9.226 1.00 1.00 H new ATOM 0 HH22 ARG A 25 -7.100 -2.910 8.297 1.00 1.00 H new ATOM 390 N GLY A 26 -6.274 4.443 2.976 1.00 1.00 N ATOM 391 CA GLY A 26 -5.567 5.120 1.890 1.00 1.00 C ATOM 392 C GLY A 26 -5.969 6.589 1.757 1.00 1.00 C ATOM 393 O GLY A 26 -6.899 7.056 2.385 1.00 1.00 O ATOM 0 H GLY A 26 -7.283 4.592 2.950 1.00 1.00 H new ATOM 0 HA2 GLY A 26 -4.493 5.055 2.064 1.00 1.00 H new ATOM 0 HA3 GLY A 26 -5.770 4.604 0.951 1.00 1.00 H new ATOM 397 N LYS A 27 -5.219 7.255 0.919 1.00 1.00 N ATOM 398 CA LYS A 27 -5.427 8.709 0.626 1.00 1.00 C ATOM 399 C LYS A 27 -5.521 8.969 -0.883 1.00 1.00 C ATOM 400 O LYS A 27 -4.687 8.508 -1.637 1.00 1.00 O ATOM 401 CB LYS A 27 -4.240 9.511 1.226 1.00 1.00 C ATOM 402 CG LYS A 27 -4.373 9.664 2.762 1.00 1.00 C ATOM 403 CD LYS A 27 -5.006 11.034 3.121 1.00 1.00 C ATOM 404 CE LYS A 27 -6.385 11.214 2.468 1.00 1.00 C ATOM 405 NZ LYS A 27 -7.345 10.203 2.997 1.00 1.00 N ATOM 0 H LYS A 27 -4.442 6.837 0.406 1.00 1.00 H new ATOM 0 HA LYS A 27 -6.368 9.027 1.075 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -3.303 9.006 0.990 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -4.196 10.497 0.764 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -4.988 8.857 3.161 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -3.391 9.577 3.228 1.00 1.00 H new ATOM 0 HD2 LYS A 27 -5.103 11.117 4.204 1.00 1.00 H new ATOM 0 HD3 LYS A 27 -4.343 11.837 2.798 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -6.759 12.219 2.665 1.00 1.00 H new ATOM 0 HE3 LYS A 27 -6.299 11.112 1.386 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -7.723 9.638 2.210 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -6.856 9.577 3.668 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -8.127 10.687 3.482 1.00 1.00 H new ATOM 419 N CYS A 28 -6.531 9.700 -1.288 1.00 1.00 N ATOM 420 CA CYS A 28 -6.724 10.023 -2.727 1.00 1.00 C ATOM 421 C CYS A 28 -6.226 11.428 -3.079 1.00 1.00 C ATOM 422 O CYS A 28 -6.240 12.302 -2.233 1.00 1.00 O ATOM 423 CB CYS A 28 -8.179 9.938 -2.998 1.00 1.00 C ATOM 424 SG CYS A 28 -8.677 10.254 -4.705 1.00 1.00 S ATOM 0 H CYS A 28 -7.239 10.091 -0.667 1.00 1.00 H new ATOM 0 HA CYS A 28 -6.150 9.322 -3.332 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -8.525 8.944 -2.716 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -8.693 10.649 -2.351 1.00 1.00 H new ATOM 429 N MET A 29 -5.807 11.596 -4.315 1.00 1.00 N ATOM 430 CA MET A 29 -5.303 12.933 -4.781 1.00 1.00 C ATOM 431 C MET A 29 -4.811 12.796 -6.215 1.00 1.00 C ATOM 432 O MET A 29 -4.401 11.723 -6.597 1.00 1.00 O ATOM 433 CB MET A 29 -4.117 13.434 -3.895 1.00 1.00 C ATOM 434 CG MET A 29 -2.989 12.384 -3.801 1.00 1.00 C ATOM 435 SD MET A 29 -1.526 12.856 -2.844 1.00 1.00 S ATOM 436 CE MET A 29 -0.568 13.590 -4.194 1.00 1.00 C ATOM 0 H MET A 29 -5.792 10.862 -5.023 1.00 1.00 H new ATOM 0 HA MET A 29 -6.118 13.653 -4.710 1.00 1.00 H new ATOM 0 HB2 MET A 29 -3.718 14.360 -4.310 1.00 1.00 H new ATOM 0 HB3 MET A 29 -4.483 13.665 -2.895 1.00 1.00 H new ATOM 0 HG2 MET A 29 -3.404 11.475 -3.365 1.00 1.00 H new ATOM 0 HG3 MET A 29 -2.669 12.135 -4.813 1.00 1.00 H new ATOM 0 HE1 MET A 29 0.386 13.949 -3.809 1.00 1.00 H new ATOM 0 HE2 MET A 29 -0.389 12.839 -4.964 1.00 1.00 H new ATOM 0 HE3 MET A 29 -1.124 14.424 -4.623 1.00 1.00 H new ATOM 446 N ASN A 30 -4.862 13.882 -6.948 1.00 1.00 N ATOM 447 CA ASN A 30 -4.417 13.929 -8.384 1.00 1.00 C ATOM 448 C ASN A 30 -4.771 12.615 -9.090 1.00 1.00 C ATOM 449 O ASN A 30 -3.946 11.929 -9.663 1.00 1.00 O ATOM 450 CB ASN A 30 -2.886 14.173 -8.415 1.00 1.00 C ATOM 451 CG ASN A 30 -2.547 15.491 -7.706 1.00 1.00 C ATOM 452 OD1 ASN A 30 -2.759 15.651 -6.520 1.00 1.00 O ATOM 453 ND2 ASN A 30 -2.017 16.464 -8.398 1.00 1.00 N ATOM 0 H ASN A 30 -5.208 14.775 -6.597 1.00 1.00 H new ATOM 0 HA ASN A 30 -4.926 14.737 -8.908 1.00 1.00 H new ATOM 0 HB2 ASN A 30 -2.368 13.346 -7.929 1.00 1.00 H new ATOM 0 HB3 ASN A 30 -2.536 14.206 -9.447 1.00 1.00 H new ATOM 0 HD21 ASN A 30 -1.786 17.347 -7.942 1.00 1.00 H new ATOM 0 HD22 ASN A 30 -1.835 16.341 -9.394 1.00 1.00 H new ATOM 460 N LYS A 31 -6.048 12.346 -8.997 1.00 1.00 N ATOM 461 CA LYS A 31 -6.703 11.163 -9.558 1.00 1.00 C ATOM 462 C LYS A 31 -5.874 9.886 -9.489 1.00 1.00 C ATOM 463 O LYS A 31 -5.761 9.112 -10.420 1.00 1.00 O ATOM 464 CB LYS A 31 -7.097 11.538 -10.961 1.00 1.00 C ATOM 465 CG LYS A 31 -8.541 12.042 -11.034 1.00 1.00 C ATOM 466 CD LYS A 31 -9.451 10.835 -10.870 1.00 1.00 C ATOM 467 CE LYS A 31 -10.890 11.286 -10.711 1.00 1.00 C ATOM 468 NZ LYS A 31 -11.706 10.089 -10.409 1.00 1.00 N ATOM 0 H LYS A 31 -6.698 12.963 -8.510 1.00 1.00 H new ATOM 0 HA LYS A 31 -7.574 10.901 -8.957 1.00 1.00 H new ATOM 0 HB2 LYS A 31 -6.424 12.310 -11.333 1.00 1.00 H new ATOM 0 HB3 LYS A 31 -6.981 10.673 -11.614 1.00 1.00 H new ATOM 0 HG2 LYS A 31 -8.732 12.776 -10.251 1.00 1.00 H new ATOM 0 HG3 LYS A 31 -8.727 12.537 -11.987 1.00 1.00 H new ATOM 0 HD2 LYS A 31 -9.360 10.181 -11.737 1.00 1.00 H new ATOM 0 HD3 LYS A 31 -9.145 10.255 -10.000 1.00 1.00 H new ATOM 0 HE2 LYS A 31 -10.975 12.019 -9.909 1.00 1.00 H new ATOM 0 HE3 LYS A 31 -11.242 11.769 -11.622 1.00 1.00 H new ATOM 0 HZ1 LYS A 31 -12.417 10.326 -9.688 1.00 1.00 H new ATOM 0 HZ2 LYS A 31 -12.184 9.768 -11.275 1.00 1.00 H new ATOM 0 HZ3 LYS A 31 -11.091 9.331 -10.052 1.00 1.00 H new ATOM 482 N LYS A 32 -5.311 9.747 -8.316 1.00 1.00 N ATOM 483 CA LYS A 32 -4.460 8.568 -8.004 1.00 1.00 C ATOM 484 C LYS A 32 -4.616 8.319 -6.503 1.00 1.00 C ATOM 485 O LYS A 32 -4.896 9.238 -5.751 1.00 1.00 O ATOM 486 CB LYS A 32 -2.963 8.839 -8.385 1.00 1.00 C ATOM 487 CG LYS A 32 -2.264 9.944 -7.561 1.00 1.00 C ATOM 488 CD LYS A 32 -0.778 10.092 -7.983 1.00 1.00 C ATOM 489 CE LYS A 32 0.007 8.773 -7.800 1.00 1.00 C ATOM 490 NZ LYS A 32 1.452 8.999 -8.082 1.00 1.00 N ATOM 0 H LYS A 32 -5.409 10.414 -7.551 1.00 1.00 H new ATOM 0 HA LYS A 32 -4.765 7.694 -8.579 1.00 1.00 H new ATOM 0 HB2 LYS A 32 -2.402 7.912 -8.269 1.00 1.00 H new ATOM 0 HB3 LYS A 32 -2.917 9.110 -9.440 1.00 1.00 H new ATOM 0 HG2 LYS A 32 -2.783 10.892 -7.703 1.00 1.00 H new ATOM 0 HG3 LYS A 32 -2.323 9.704 -6.499 1.00 1.00 H new ATOM 0 HD2 LYS A 32 -0.726 10.404 -9.026 1.00 1.00 H new ATOM 0 HD3 LYS A 32 -0.309 10.879 -7.392 1.00 1.00 H new ATOM 0 HE2 LYS A 32 -0.120 8.402 -6.783 1.00 1.00 H new ATOM 0 HE3 LYS A 32 -0.388 8.009 -8.470 1.00 1.00 H new ATOM 0 HZ1 LYS A 32 1.974 8.108 -7.957 1.00 1.00 H new ATOM 0 HZ2 LYS A 32 1.567 9.333 -9.060 1.00 1.00 H new ATOM 0 HZ3 LYS A 32 1.826 9.714 -7.426 1.00 1.00 H new ATOM 504 N CYS A 33 -4.427 7.087 -6.109 1.00 1.00 N ATOM 505 CA CYS A 33 -4.540 6.671 -4.719 1.00 1.00 C ATOM 506 C CYS A 33 -3.225 6.362 -4.001 1.00 1.00 C ATOM 507 O CYS A 33 -2.220 6.073 -4.616 1.00 1.00 O ATOM 508 CB CYS A 33 -5.470 5.457 -4.704 1.00 1.00 C ATOM 509 SG CYS A 33 -5.693 4.548 -3.158 1.00 1.00 S ATOM 0 H CYS A 33 -4.187 6.328 -6.746 1.00 1.00 H new ATOM 0 HA CYS A 33 -4.932 7.516 -4.153 1.00 1.00 H new ATOM 0 HB2 CYS A 33 -6.453 5.791 -5.035 1.00 1.00 H new ATOM 0 HB3 CYS A 33 -5.105 4.752 -5.451 1.00 1.00 H new ATOM 514 N ARG A 34 -3.314 6.447 -2.697 1.00 1.00 N ATOM 515 CA ARG A 34 -2.190 6.199 -1.761 1.00 1.00 C ATOM 516 C ARG A 34 -2.638 5.139 -0.739 1.00 1.00 C ATOM 517 O ARG A 34 -3.792 5.131 -0.365 1.00 1.00 O ATOM 518 CB ARG A 34 -1.883 7.553 -1.107 1.00 1.00 C ATOM 519 CG ARG A 34 -0.556 7.587 -0.309 1.00 1.00 C ATOM 520 CD ARG A 34 -0.755 7.074 1.128 1.00 1.00 C ATOM 521 NE ARG A 34 0.521 7.297 1.869 1.00 1.00 N ATOM 522 CZ ARG A 34 1.168 6.289 2.385 1.00 1.00 C ATOM 523 NH1 ARG A 34 2.043 5.660 1.650 1.00 1.00 N ATOM 524 NH2 ARG A 34 0.916 5.945 3.619 1.00 1.00 N ATOM 0 H ARG A 34 -4.182 6.695 -2.222 1.00 1.00 H new ATOM 0 HA ARG A 34 -1.292 5.817 -2.247 1.00 1.00 H new ATOM 0 HB2 ARG A 34 -1.847 8.318 -1.882 1.00 1.00 H new ATOM 0 HB3 ARG A 34 -2.703 7.815 -0.438 1.00 1.00 H new ATOM 0 HG2 ARG A 34 0.191 6.976 -0.815 1.00 1.00 H new ATOM 0 HG3 ARG A 34 -0.170 8.606 -0.284 1.00 1.00 H new ATOM 0 HD2 ARG A 34 -1.576 7.602 1.613 1.00 1.00 H new ATOM 0 HD3 ARG A 34 -1.015 6.016 1.124 1.00 1.00 H new ATOM 0 HE ARG A 34 0.889 8.243 1.972 1.00 1.00 H new ATOM 0 HH11 ARG A 34 2.211 5.959 0.689 1.00 1.00 H new ATOM 0 HH12 ARG A 34 2.559 4.869 2.036 1.00 1.00 H new ATOM 0 HH21 ARG A 34 0.224 6.462 4.161 1.00 1.00 H new ATOM 0 HH22 ARG A 34 1.411 5.159 4.041 1.00 1.00 H new ATOM 538 N CYS A 35 -1.747 4.273 -0.315 1.00 1.00 N ATOM 539 CA CYS A 35 -2.090 3.226 0.674 1.00 1.00 C ATOM 540 C CYS A 35 -1.097 3.312 1.841 1.00 1.00 C ATOM 541 O CYS A 35 0.000 3.803 1.667 1.00 1.00 O ATOM 542 CB CYS A 35 -1.997 1.933 -0.059 1.00 1.00 C ATOM 543 SG CYS A 35 -2.963 1.825 -1.586 1.00 1.00 S ATOM 0 H CYS A 35 -0.776 4.256 -0.627 1.00 1.00 H new ATOM 0 HA CYS A 35 -3.088 3.337 1.098 1.00 1.00 H new ATOM 0 HB2 CYS A 35 -0.950 1.747 -0.299 1.00 1.00 H new ATOM 0 HB3 CYS A 35 -2.318 1.134 0.609 1.00 1.00 H new ATOM 548 N TYR A 36 -1.494 2.832 2.994 1.00 1.00 N ATOM 549 CA TYR A 36 -0.644 2.853 4.196 1.00 1.00 C ATOM 550 C TYR A 36 0.022 1.496 4.465 1.00 1.00 C ATOM 551 O TYR A 36 1.203 1.458 4.750 1.00 1.00 O ATOM 552 CB TYR A 36 -1.578 3.281 5.281 1.00 1.00 C ATOM 553 CG TYR A 36 -1.657 4.818 5.353 1.00 1.00 C ATOM 554 CD1 TYR A 36 -2.203 5.548 4.311 1.00 1.00 C ATOM 555 CD2 TYR A 36 -1.180 5.493 6.459 1.00 1.00 C ATOM 556 CE1 TYR A 36 -2.269 6.921 4.374 1.00 1.00 C ATOM 557 CE2 TYR A 36 -1.247 6.869 6.521 1.00 1.00 C ATOM 558 CZ TYR A 36 -1.791 7.594 5.481 1.00 1.00 C ATOM 559 OH TYR A 36 -1.855 8.970 5.547 1.00 1.00 O ATOM 0 H TYR A 36 -2.412 2.413 3.143 1.00 1.00 H new ATOM 0 HA TYR A 36 0.206 3.529 4.102 1.00 1.00 H new ATOM 0 HB2 TYR A 36 -2.570 2.869 5.098 1.00 1.00 H new ATOM 0 HB3 TYR A 36 -1.239 2.884 6.238 1.00 1.00 H new ATOM 0 HD1 TYR A 36 -2.581 5.034 3.439 1.00 1.00 H new ATOM 0 HD2 TYR A 36 -0.751 4.939 7.281 1.00 1.00 H new ATOM 0 HE1 TYR A 36 -2.697 7.476 3.552 1.00 1.00 H new ATOM 0 HE2 TYR A 36 -0.870 7.384 7.392 1.00 1.00 H new ATOM 0 HH TYR A 36 -1.474 9.275 6.397 1.00 1.00 H new ATOM 569 N SER A 37 -0.736 0.432 4.370 1.00 1.00 N ATOM 570 CA SER A 37 -0.170 -0.934 4.611 1.00 1.00 C ATOM 571 C SER A 37 -0.394 -1.802 3.340 1.00 1.00 C ATOM 572 O SER A 37 -0.961 -2.880 3.433 1.00 1.00 O ATOM 573 CB SER A 37 -0.882 -1.499 5.877 1.00 1.00 C ATOM 574 OG SER A 37 -0.252 -2.750 6.113 1.00 1.00 O ATOM 575 OXT SER A 37 0.034 -1.316 2.307 1.00 0.00 O ATOM 0 H SER A 37 -1.728 0.450 4.135 1.00 1.00 H new ATOM 0 HA SER A 37 0.905 -0.924 4.793 1.00 1.00 H new ATOM 0 HB2 SER A 37 -0.766 -0.829 6.729 1.00 1.00 H new ATOM 0 HB3 SER A 37 -1.952 -1.619 5.710 1.00 1.00 H new ATOM 0 HG SER A 37 -0.365 -3.326 5.328 1.00 1.00 H new TER 581 SER A 37