USER MOD reduce.3.24.130724 H: found=0, std=0, add=319, rem=0, adj=12 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 7 GLN : amide:sc= 0.35 K(o=-0.28,f=-1.2) USER MOD Set 1.2: A 11 SER OG : rot -163:sc= 0.0549 USER MOD Set 1.3: A 12 HIS : no HE2:sc= -0.689 K(o=-0.28,f=-1.2) USER MOD Single : A 1 ILE N :NH3+ 170:sc= -0.398 (180deg=-0.691) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 MET CE :methyl -108:sc= -4.21! (180deg=-6.43!) USER MOD Single : A 13 SER OG : rot 95:sc= -1.18! USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -0.0884 K(o=-0.088,f=-0.88) USER MOD Single : A 25 LYS NZ :NH3+ 157:sc= -1.65 (180deg=-3.39) USER MOD Single : A 27 MET CE :methyl -147:sc= 0 (180deg=-1.45) USER MOD Single : A 30 THR OG1 : rot -119:sc= -4.55! USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 36 ASN : amide:sc= -10.2! C(o=-10!,f=-10!) USER MOD Single : A 37 GLN : amide:sc= -11.9! C(o=-12!,f=-13!) USER MOD Single : A 38 LYS NZ :NH3+ 152:sc= -5.71! (180deg=-6.73!) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 3.673 8.079 -12.423 1.00 0.00 N ATOM 2 CA ILE A 1 3.759 6.649 -12.032 1.00 0.00 C ATOM 3 C ILE A 1 3.775 6.493 -10.516 1.00 0.00 C ATOM 4 O ILE A 1 3.959 5.392 -9.997 1.00 0.00 O ATOM 5 CB ILE A 1 5.022 5.987 -12.614 1.00 0.00 C ATOM 6 CG1 ILE A 1 6.176 6.989 -12.657 1.00 0.00 C ATOM 7 CG2 ILE A 1 4.741 5.437 -14.004 1.00 0.00 C ATOM 8 CD1 ILE A 1 7.479 6.389 -13.143 1.00 0.00 C ATOM 0 H1 ILE A 1 3.834 8.169 -13.447 1.00 0.00 H new ATOM 0 H2 ILE A 1 2.730 8.447 -12.187 1.00 0.00 H new ATOM 0 H3 ILE A 1 4.396 8.623 -11.910 1.00 0.00 H new ATOM 0 HA ILE A 1 2.875 6.156 -12.436 1.00 0.00 H new ATOM 0 HB ILE A 1 5.309 5.158 -11.967 1.00 0.00 H new ATOM 0 HG12 ILE A 1 5.902 7.819 -13.308 1.00 0.00 H new ATOM 0 HG13 ILE A 1 6.325 7.402 -11.660 1.00 0.00 H new ATOM 0 HG21 ILE A 1 5.644 4.973 -14.401 1.00 0.00 H new ATOM 0 HG22 ILE A 1 3.946 4.694 -13.947 1.00 0.00 H new ATOM 0 HG23 ILE A 1 4.432 6.250 -14.661 1.00 0.00 H new ATOM 0 HD11 ILE A 1 8.253 7.156 -13.148 1.00 0.00 H new ATOM 0 HD12 ILE A 1 7.776 5.578 -12.479 1.00 0.00 H new ATOM 0 HD13 ILE A 1 7.346 6.001 -14.153 1.00 0.00 H new ATOM 22 N MET A 2 3.580 7.603 -9.810 1.00 0.00 N ATOM 23 CA MET A 2 3.570 7.588 -8.351 1.00 0.00 C ATOM 24 C MET A 2 4.972 7.345 -7.799 1.00 0.00 C ATOM 25 O MET A 2 5.962 7.448 -8.522 1.00 0.00 O ATOM 26 CB MET A 2 2.613 6.512 -7.837 1.00 0.00 C ATOM 27 CG MET A 2 1.294 6.460 -8.588 1.00 0.00 C ATOM 28 SD MET A 2 -0.130 6.715 -7.511 1.00 0.00 S ATOM 29 CE MET A 2 -0.268 5.103 -6.745 1.00 0.00 C ATOM 0 H MET A 2 3.427 8.523 -10.224 1.00 0.00 H new ATOM 0 HA MET A 2 3.227 8.563 -8.005 1.00 0.00 H new ATOM 0 HB2 MET A 2 3.101 5.540 -7.909 1.00 0.00 H new ATOM 0 HB3 MET A 2 2.413 6.691 -6.781 1.00 0.00 H new ATOM 0 HG2 MET A 2 1.295 7.221 -9.369 1.00 0.00 H new ATOM 0 HG3 MET A 2 1.201 5.494 -9.084 1.00 0.00 H new ATOM 0 HE1 MET A 2 -1.107 5.101 -6.049 1.00 0.00 H new ATOM 0 HE2 MET A 2 -0.433 4.348 -7.514 1.00 0.00 H new ATOM 0 HE3 MET A 2 0.652 4.877 -6.205 1.00 0.00 H new ATOM 39 N PHE A 3 5.046 7.019 -6.513 1.00 0.00 N ATOM 40 CA PHE A 3 6.323 6.760 -5.862 1.00 0.00 C ATOM 41 C PHE A 3 6.282 5.442 -5.095 1.00 0.00 C ATOM 42 O PHE A 3 7.321 4.861 -4.781 1.00 0.00 O ATOM 43 CB PHE A 3 6.678 7.905 -4.913 1.00 0.00 C ATOM 44 CG PHE A 3 6.739 9.248 -5.586 1.00 0.00 C ATOM 45 CD1 PHE A 3 7.275 9.378 -6.856 1.00 0.00 C ATOM 46 CD2 PHE A 3 6.258 10.379 -4.946 1.00 0.00 C ATOM 47 CE1 PHE A 3 7.331 10.612 -7.477 1.00 0.00 C ATOM 48 CE2 PHE A 3 6.311 11.615 -5.561 1.00 0.00 C ATOM 49 CZ PHE A 3 6.849 11.732 -6.829 1.00 0.00 C ATOM 0 H PHE A 3 4.235 6.928 -5.901 1.00 0.00 H new ATOM 0 HA PHE A 3 7.089 6.688 -6.634 1.00 0.00 H new ATOM 0 HB2 PHE A 3 5.941 7.943 -4.111 1.00 0.00 H new ATOM 0 HB3 PHE A 3 7.642 7.696 -4.450 1.00 0.00 H new ATOM 0 HD1 PHE A 3 7.654 8.505 -7.367 1.00 0.00 H new ATOM 0 HD2 PHE A 3 5.837 10.293 -3.955 1.00 0.00 H new ATOM 0 HE1 PHE A 3 7.751 10.700 -8.468 1.00 0.00 H new ATOM 0 HE2 PHE A 3 5.933 12.489 -5.052 1.00 0.00 H new ATOM 0 HZ PHE A 3 6.892 12.697 -7.312 1.00 0.00 H new ATOM 59 N PHE A 4 5.074 4.976 -4.795 1.00 0.00 N ATOM 60 CA PHE A 4 4.895 3.727 -4.065 1.00 0.00 C ATOM 61 C PHE A 4 3.565 3.719 -3.320 1.00 0.00 C ATOM 62 O PHE A 4 2.500 3.812 -3.932 1.00 0.00 O ATOM 63 CB PHE A 4 6.046 3.521 -3.079 1.00 0.00 C ATOM 64 CG PHE A 4 7.134 2.629 -3.603 1.00 0.00 C ATOM 65 CD1 PHE A 4 7.016 2.027 -4.846 1.00 0.00 C ATOM 66 CD2 PHE A 4 8.276 2.392 -2.854 1.00 0.00 C ATOM 67 CE1 PHE A 4 8.016 1.205 -5.331 1.00 0.00 C ATOM 68 CE2 PHE A 4 9.279 1.572 -3.333 1.00 0.00 C ATOM 69 CZ PHE A 4 9.148 0.977 -4.573 1.00 0.00 C ATOM 0 H PHE A 4 4.204 5.445 -5.047 1.00 0.00 H new ATOM 0 HA PHE A 4 4.892 2.910 -4.786 1.00 0.00 H new ATOM 0 HB2 PHE A 4 6.474 4.491 -2.825 1.00 0.00 H new ATOM 0 HB3 PHE A 4 5.651 3.095 -2.157 1.00 0.00 H new ATOM 0 HD1 PHE A 4 6.133 2.202 -5.442 1.00 0.00 H new ATOM 0 HD2 PHE A 4 8.383 2.854 -1.884 1.00 0.00 H new ATOM 0 HE1 PHE A 4 7.912 0.742 -6.301 1.00 0.00 H new ATOM 0 HE2 PHE A 4 10.164 1.396 -2.739 1.00 0.00 H new ATOM 0 HZ PHE A 4 9.930 0.334 -4.949 1.00 0.00 H new ATOM 79 N GLU A 5 3.633 3.607 -1.999 1.00 0.00 N ATOM 80 CA GLU A 5 2.435 3.586 -1.170 1.00 0.00 C ATOM 81 C GLU A 5 1.187 3.364 -2.020 1.00 0.00 C ATOM 82 O GLU A 5 0.509 4.317 -2.405 1.00 0.00 O ATOM 83 CB GLU A 5 2.310 4.896 -0.392 1.00 0.00 C ATOM 84 CG GLU A 5 3.589 5.716 -0.371 1.00 0.00 C ATOM 85 CD GLU A 5 3.361 7.141 0.094 1.00 0.00 C ATOM 86 OE1 GLU A 5 2.186 7.545 0.213 1.00 0.00 O ATOM 87 OE2 GLU A 5 4.358 7.852 0.340 1.00 0.00 O ATOM 0 H GLU A 5 4.507 3.529 -1.479 1.00 0.00 H new ATOM 0 HA GLU A 5 2.523 2.758 -0.466 1.00 0.00 H new ATOM 0 HB2 GLU A 5 1.512 5.495 -0.831 1.00 0.00 H new ATOM 0 HB3 GLU A 5 2.014 4.673 0.633 1.00 0.00 H new ATOM 0 HG2 GLU A 5 4.314 5.235 0.286 1.00 0.00 H new ATOM 0 HG3 GLU A 5 4.024 5.729 -1.370 1.00 0.00 H new ATOM 94 N MET A 6 0.890 2.101 -2.308 1.00 0.00 N ATOM 95 CA MET A 6 -0.276 1.754 -3.111 1.00 0.00 C ATOM 96 C MET A 6 -1.496 2.560 -2.676 1.00 0.00 C ATOM 97 O MET A 6 -1.575 3.763 -2.918 1.00 0.00 O ATOM 98 CB MET A 6 -0.572 0.256 -2.995 1.00 0.00 C ATOM 99 CG MET A 6 0.142 -0.587 -4.037 1.00 0.00 C ATOM 100 SD MET A 6 0.277 -2.320 -3.554 1.00 0.00 S ATOM 101 CE MET A 6 -0.504 -3.123 -4.951 1.00 0.00 C ATOM 0 H MET A 6 1.441 1.301 -1.997 1.00 0.00 H new ATOM 0 HA MET A 6 -0.056 1.996 -4.151 1.00 0.00 H new ATOM 0 HB2 MET A 6 -0.283 -0.087 -2.002 1.00 0.00 H new ATOM 0 HB3 MET A 6 -1.647 0.098 -3.086 1.00 0.00 H new ATOM 0 HG2 MET A 6 -0.394 -0.518 -4.984 1.00 0.00 H new ATOM 0 HG3 MET A 6 1.140 -0.182 -4.205 1.00 0.00 H new ATOM 0 HE1 MET A 6 -1.477 -3.511 -4.650 1.00 0.00 H new ATOM 0 HE2 MET A 6 -0.634 -2.403 -5.759 1.00 0.00 H new ATOM 0 HE3 MET A 6 0.124 -3.945 -5.296 1.00 0.00 H new ATOM 111 N GLN A 7 -2.445 1.887 -2.034 1.00 0.00 N ATOM 112 CA GLN A 7 -3.662 2.539 -1.565 1.00 0.00 C ATOM 113 C GLN A 7 -4.176 1.876 -0.291 1.00 0.00 C ATOM 114 O GLN A 7 -4.612 0.724 -0.313 1.00 0.00 O ATOM 115 CB GLN A 7 -4.740 2.491 -2.649 1.00 0.00 C ATOM 116 CG GLN A 7 -4.913 3.804 -3.395 1.00 0.00 C ATOM 117 CD GLN A 7 -6.247 4.464 -3.110 1.00 0.00 C ATOM 118 OE1 GLN A 7 -6.335 5.391 -2.306 1.00 0.00 O ATOM 119 NE2 GLN A 7 -7.297 3.986 -3.771 1.00 0.00 N ATOM 0 H GLN A 7 -2.395 0.890 -1.826 1.00 0.00 H new ATOM 0 HA GLN A 7 -3.426 3.580 -1.343 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -4.490 1.707 -3.364 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -5.690 2.214 -2.192 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -4.108 4.485 -3.117 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -4.822 3.624 -4.466 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -7.178 3.216 -4.429 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -8.221 4.390 -3.620 1.00 0.00 H new ATOM 128 N ALA A 8 -4.121 2.606 0.819 1.00 0.00 N ATOM 129 CA ALA A 8 -4.581 2.080 2.099 1.00 0.00 C ATOM 130 C ALA A 8 -5.581 0.949 1.892 1.00 0.00 C ATOM 131 O ALA A 8 -6.666 1.157 1.351 1.00 0.00 O ATOM 132 CB ALA A 8 -5.202 3.187 2.937 1.00 0.00 C ATOM 0 H ALA A 8 -3.764 3.561 0.858 1.00 0.00 H new ATOM 0 HA ALA A 8 -3.718 1.681 2.632 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.540 2.777 3.889 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -4.460 3.965 3.120 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -6.051 3.614 2.404 1.00 0.00 H new ATOM 138 N CYS A 9 -5.206 -0.248 2.324 1.00 0.00 N ATOM 139 CA CYS A 9 -6.069 -1.413 2.185 1.00 0.00 C ATOM 140 C CYS A 9 -7.515 -1.066 2.517 1.00 0.00 C ATOM 141 O CYS A 9 -8.443 -1.703 2.023 1.00 0.00 O ATOM 142 CB CYS A 9 -5.583 -2.545 3.092 1.00 0.00 C ATOM 143 SG CYS A 9 -5.963 -4.213 2.466 1.00 0.00 S ATOM 0 H CYS A 9 -4.310 -0.437 2.773 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.025 -1.742 1.147 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.505 -2.454 3.223 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -6.034 -2.426 4.077 1.00 0.00 H new ATOM 148 N TRP A 10 -7.703 -0.054 3.356 1.00 0.00 N ATOM 149 CA TRP A 10 -9.037 0.372 3.756 1.00 0.00 C ATOM 150 C TRP A 10 -9.714 1.165 2.642 1.00 0.00 C ATOM 151 O TRP A 10 -10.878 0.933 2.318 1.00 0.00 O ATOM 152 CB TRP A 10 -8.954 1.227 5.019 1.00 0.00 C ATOM 153 CG TRP A 10 -7.552 1.602 5.387 1.00 0.00 C ATOM 154 CD1 TRP A 10 -6.565 0.782 5.851 1.00 0.00 C ATOM 155 CD2 TRP A 10 -6.987 2.908 5.316 1.00 0.00 C ATOM 156 NE1 TRP A 10 -5.418 1.507 6.075 1.00 0.00 N ATOM 157 CE2 TRP A 10 -5.654 2.816 5.752 1.00 0.00 C ATOM 158 CE3 TRP A 10 -7.488 4.142 4.923 1.00 0.00 C ATOM 159 CZ2 TRP A 10 -4.813 3.926 5.803 1.00 0.00 C ATOM 160 CZ3 TRP A 10 -6.658 5.246 4.972 1.00 0.00 C ATOM 161 CH2 TRP A 10 -5.331 5.132 5.410 1.00 0.00 C ATOM 0 H TRP A 10 -6.946 0.487 3.773 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.633 -0.518 3.957 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -9.540 2.135 4.874 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -9.407 0.684 5.848 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -6.669 -0.280 6.018 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -4.536 1.131 6.424 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -8.509 4.237 4.585 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.791 3.839 6.140 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -7.037 6.211 4.668 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.705 6.012 5.438 1.00 0.00 H new ATOM 172 N SER A 11 -8.975 2.105 2.066 1.00 0.00 N ATOM 173 CA SER A 11 -9.495 2.945 0.994 1.00 0.00 C ATOM 174 C SER A 11 -10.336 2.138 0.007 1.00 0.00 C ATOM 175 O SER A 11 -11.245 2.677 -0.627 1.00 0.00 O ATOM 176 CB SER A 11 -8.343 3.628 0.254 1.00 0.00 C ATOM 177 OG SER A 11 -8.707 4.931 -0.168 1.00 0.00 O ATOM 0 H SER A 11 -8.009 2.305 2.325 1.00 0.00 H new ATOM 0 HA SER A 11 -10.137 3.701 1.447 1.00 0.00 H new ATOM 0 HB2 SER A 11 -7.471 3.684 0.906 1.00 0.00 H new ATOM 0 HB3 SER A 11 -8.057 3.029 -0.611 1.00 0.00 H new ATOM 0 HG SER A 11 -8.080 5.239 -0.855 1.00 0.00 H new ATOM 183 N HIS A 12 -10.028 0.853 -0.129 1.00 0.00 N ATOM 184 CA HIS A 12 -10.760 -0.009 -1.051 1.00 0.00 C ATOM 185 C HIS A 12 -11.609 -1.034 -0.302 1.00 0.00 C ATOM 186 O HIS A 12 -12.480 -1.675 -0.889 1.00 0.00 O ATOM 187 CB HIS A 12 -9.788 -0.721 -1.993 1.00 0.00 C ATOM 188 CG HIS A 12 -9.253 0.164 -3.074 1.00 0.00 C ATOM 189 ND1 HIS A 12 -10.033 1.076 -3.755 1.00 0.00 N ATOM 190 CD2 HIS A 12 -8.007 0.277 -3.592 1.00 0.00 C ATOM 191 CE1 HIS A 12 -9.290 1.710 -4.645 1.00 0.00 C ATOM 192 NE2 HIS A 12 -8.058 1.243 -4.566 1.00 0.00 N ATOM 0 H HIS A 12 -9.280 0.387 0.384 1.00 0.00 H new ATOM 0 HA HIS A 12 -11.431 0.621 -1.635 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -8.955 -1.117 -1.412 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -10.293 -1.573 -2.448 1.00 0.00 H new ATOM 0 HD1 HIS A 12 -11.028 1.236 -3.596 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -7.136 -0.288 -3.294 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -9.632 2.479 -5.322 1.00 0.00 H new ATOM 201 N SER A 13 -11.353 -1.183 0.992 1.00 0.00 N ATOM 202 CA SER A 13 -12.101 -2.131 1.812 1.00 0.00 C ATOM 203 C SER A 13 -11.560 -3.546 1.640 1.00 0.00 C ATOM 204 O SER A 13 -12.193 -4.392 1.008 1.00 0.00 O ATOM 205 CB SER A 13 -13.585 -2.093 1.445 1.00 0.00 C ATOM 206 OG SER A 13 -13.883 -0.968 0.636 1.00 0.00 O ATOM 0 H SER A 13 -10.636 -0.662 1.496 1.00 0.00 H new ATOM 0 HA SER A 13 -11.983 -1.841 2.856 1.00 0.00 H new ATOM 0 HB2 SER A 13 -13.855 -3.007 0.916 1.00 0.00 H new ATOM 0 HB3 SER A 13 -14.187 -2.061 2.353 1.00 0.00 H new ATOM 0 HG SER A 13 -13.855 -1.228 -0.309 1.00 0.00 H new ATOM 212 N GLY A 14 -10.386 -3.797 2.208 1.00 0.00 N ATOM 213 CA GLY A 14 -9.778 -5.110 2.109 1.00 0.00 C ATOM 214 C GLY A 14 -9.338 -5.644 3.457 1.00 0.00 C ATOM 215 O GLY A 14 -9.905 -5.285 4.490 1.00 0.00 O ATOM 0 H GLY A 14 -9.844 -3.113 2.736 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -10.489 -5.804 1.660 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -8.917 -5.060 1.442 1.00 0.00 H new ATOM 219 N VAL A 15 -8.324 -6.502 3.452 1.00 0.00 N ATOM 220 CA VAL A 15 -7.813 -7.084 4.686 1.00 0.00 C ATOM 221 C VAL A 15 -6.291 -7.173 4.664 1.00 0.00 C ATOM 222 O VAL A 15 -5.661 -6.939 3.633 1.00 0.00 O ATOM 223 CB VAL A 15 -8.393 -8.489 4.928 1.00 0.00 C ATOM 224 CG1 VAL A 15 -7.660 -9.180 6.068 1.00 0.00 C ATOM 225 CG2 VAL A 15 -9.885 -8.407 5.215 1.00 0.00 C ATOM 0 H VAL A 15 -7.841 -6.809 2.608 1.00 0.00 H new ATOM 0 HA VAL A 15 -8.125 -6.426 5.497 1.00 0.00 H new ATOM 0 HB VAL A 15 -8.252 -9.082 4.024 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -8.084 -10.172 6.225 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -6.603 -9.272 5.818 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -7.767 -8.592 6.979 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -10.279 -9.409 5.384 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -10.052 -7.797 6.103 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -10.395 -7.955 4.364 1.00 0.00 H new ATOM 235 N CYS A 16 -5.706 -7.513 5.807 1.00 0.00 N ATOM 236 CA CYS A 16 -4.258 -7.635 5.920 1.00 0.00 C ATOM 237 C CYS A 16 -3.876 -8.950 6.589 1.00 0.00 C ATOM 238 O CYS A 16 -4.120 -9.148 7.779 1.00 0.00 O ATOM 239 CB CYS A 16 -3.684 -6.460 6.708 1.00 0.00 C ATOM 240 SG CYS A 16 -2.104 -5.827 6.058 1.00 0.00 S ATOM 0 H CYS A 16 -6.214 -7.709 6.670 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.838 -7.624 4.914 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.413 -5.650 6.713 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.541 -6.767 7.744 1.00 0.00 H new ATOM 245 N ARG A 17 -3.275 -9.841 5.813 1.00 0.00 N ATOM 246 CA ARG A 17 -2.854 -11.141 6.323 1.00 0.00 C ATOM 247 C ARG A 17 -1.335 -11.228 6.399 1.00 0.00 C ATOM 248 O ARG A 17 -0.628 -10.679 5.556 1.00 0.00 O ATOM 249 CB ARG A 17 -3.397 -12.259 5.432 1.00 0.00 C ATOM 250 CG ARG A 17 -4.072 -11.752 4.167 1.00 0.00 C ATOM 251 CD ARG A 17 -5.544 -12.129 4.132 1.00 0.00 C ATOM 252 NE ARG A 17 -6.161 -12.053 5.454 1.00 0.00 N ATOM 253 CZ ARG A 17 -7.067 -12.918 5.895 1.00 0.00 C ATOM 254 NH1 ARG A 17 -7.462 -13.920 5.121 1.00 0.00 N ATOM 255 NH2 ARG A 17 -7.580 -12.783 7.109 1.00 0.00 N ATOM 0 H ARG A 17 -3.067 -9.688 4.826 1.00 0.00 H new ATOM 0 HA ARG A 17 -3.257 -11.259 7.329 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -2.578 -12.923 5.156 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -4.111 -12.853 6.002 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -3.971 -10.668 4.109 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -3.568 -12.166 3.294 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -6.072 -11.465 3.447 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -5.650 -13.141 3.740 1.00 0.00 H new ATOM 0 HE ARG A 17 -5.880 -11.293 6.073 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -7.070 -14.027 4.186 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -8.158 -14.584 5.461 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -7.279 -12.013 7.707 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.276 -13.449 7.446 1.00 0.00 H new ATOM 269 N ASP A 18 -0.836 -11.921 7.418 1.00 0.00 N ATOM 270 CA ASP A 18 0.599 -12.078 7.605 1.00 0.00 C ATOM 271 C ASP A 18 1.313 -12.192 6.262 1.00 0.00 C ATOM 272 O ASP A 18 0.889 -12.939 5.383 1.00 0.00 O ATOM 273 CB ASP A 18 0.894 -13.311 8.459 1.00 0.00 C ATOM 274 CG ASP A 18 1.108 -12.965 9.919 1.00 0.00 C ATOM 275 OD1 ASP A 18 1.546 -11.829 10.201 1.00 0.00 O ATOM 276 OD2 ASP A 18 0.840 -13.828 10.781 1.00 0.00 O ATOM 0 H ASP A 18 -1.406 -12.383 8.127 1.00 0.00 H new ATOM 0 HA ASP A 18 0.971 -11.192 8.121 1.00 0.00 H new ATOM 0 HB2 ASP A 18 0.067 -14.016 8.373 1.00 0.00 H new ATOM 0 HB3 ASP A 18 1.782 -13.813 8.073 1.00 0.00 H new ATOM 281 N LYS A 19 2.400 -11.444 6.115 1.00 0.00 N ATOM 282 CA LYS A 19 3.180 -11.456 4.883 1.00 0.00 C ATOM 283 C LYS A 19 3.449 -12.886 4.424 1.00 0.00 C ATOM 284 O LYS A 19 3.439 -13.180 3.229 1.00 0.00 O ATOM 285 CB LYS A 19 4.503 -10.715 5.082 1.00 0.00 C ATOM 286 CG LYS A 19 5.464 -11.428 6.019 1.00 0.00 C ATOM 287 CD LYS A 19 6.288 -10.440 6.826 1.00 0.00 C ATOM 288 CE LYS A 19 7.760 -10.503 6.452 1.00 0.00 C ATOM 289 NZ LYS A 19 8.274 -9.182 5.997 1.00 0.00 N ATOM 0 H LYS A 19 2.762 -10.820 6.836 1.00 0.00 H new ATOM 0 HA LYS A 19 2.601 -10.948 4.112 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.985 -10.582 4.113 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.297 -9.719 5.475 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.903 -12.074 6.695 1.00 0.00 H new ATOM 0 HG3 LYS A 19 6.128 -12.071 5.441 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.912 -9.430 6.659 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.173 -10.652 7.889 1.00 0.00 H new ATOM 0 HE2 LYS A 19 8.339 -10.841 7.311 1.00 0.00 H new ATOM 0 HE3 LYS A 19 7.903 -11.240 5.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 9.281 -9.267 5.751 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 7.739 -8.870 5.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 8.162 -8.484 6.760 1.00 0.00 H new ATOM 303 N SER A 20 3.689 -13.772 5.385 1.00 0.00 N ATOM 304 CA SER A 20 3.956 -15.173 5.083 1.00 0.00 C ATOM 305 C SER A 20 2.663 -15.977 5.088 1.00 0.00 C ATOM 306 O SER A 20 2.674 -17.196 5.260 1.00 0.00 O ATOM 307 CB SER A 20 4.934 -15.756 6.104 1.00 0.00 C ATOM 308 OG SER A 20 6.071 -16.311 5.464 1.00 0.00 O ATOM 0 H SER A 20 3.704 -13.544 6.379 1.00 0.00 H new ATOM 0 HA SER A 20 4.401 -15.232 4.089 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.248 -14.976 6.798 1.00 0.00 H new ATOM 0 HB3 SER A 20 4.434 -16.524 6.694 1.00 0.00 H new ATOM 0 HG SER A 20 6.681 -16.675 6.139 1.00 0.00 H new ATOM 314 N GLU A 21 1.549 -15.281 4.903 1.00 0.00 N ATOM 315 CA GLU A 21 0.240 -15.914 4.890 1.00 0.00 C ATOM 316 C GLU A 21 0.064 -16.793 3.662 1.00 0.00 C ATOM 317 O GLU A 21 0.075 -16.314 2.528 1.00 0.00 O ATOM 318 CB GLU A 21 -0.865 -14.859 4.928 1.00 0.00 C ATOM 319 CG GLU A 21 -2.154 -15.304 4.258 1.00 0.00 C ATOM 320 CD GLU A 21 -3.312 -15.409 5.232 1.00 0.00 C ATOM 321 OE1 GLU A 21 -3.323 -14.651 6.225 1.00 0.00 O ATOM 322 OE2 GLU A 21 -4.207 -16.248 5.001 1.00 0.00 O ATOM 0 H GLU A 21 1.528 -14.271 4.759 1.00 0.00 H new ATOM 0 HA GLU A 21 0.170 -16.542 5.778 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -1.075 -14.602 5.966 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -0.507 -13.952 4.441 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -2.411 -14.598 3.468 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -1.996 -16.272 3.781 1.00 0.00 H new ATOM 329 N ARG A 22 -0.107 -18.084 3.903 1.00 0.00 N ATOM 330 CA ARG A 22 -0.297 -19.045 2.829 1.00 0.00 C ATOM 331 C ARG A 22 -1.703 -18.930 2.254 1.00 0.00 C ATOM 332 O ARG A 22 -2.064 -19.641 1.316 1.00 0.00 O ATOM 333 CB ARG A 22 -0.061 -20.461 3.350 1.00 0.00 C ATOM 334 CG ARG A 22 1.245 -21.073 2.873 1.00 0.00 C ATOM 335 CD ARG A 22 1.002 -22.302 2.013 1.00 0.00 C ATOM 336 NE ARG A 22 -0.420 -22.524 1.763 1.00 0.00 N ATOM 337 CZ ARG A 22 -1.087 -21.963 0.761 1.00 0.00 C ATOM 338 NH1 ARG A 22 -0.463 -21.151 -0.081 1.00 0.00 N ATOM 339 NH2 ARG A 22 -2.380 -22.213 0.600 1.00 0.00 N ATOM 0 H ARG A 22 -0.118 -18.491 4.838 1.00 0.00 H new ATOM 0 HA ARG A 22 0.421 -18.830 2.038 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.068 -20.444 4.440 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -0.888 -21.098 3.035 1.00 0.00 H new ATOM 0 HG2 ARG A 22 1.808 -20.334 2.303 1.00 0.00 H new ATOM 0 HG3 ARG A 22 1.857 -21.345 3.733 1.00 0.00 H new ATOM 0 HD2 ARG A 22 1.523 -22.188 1.063 1.00 0.00 H new ATOM 0 HD3 ARG A 22 1.424 -23.178 2.505 1.00 0.00 H new ATOM 0 HE ARG A 22 -0.929 -23.144 2.393 1.00 0.00 H new ATOM 0 HH11 ARG A 22 0.531 -20.956 0.040 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -0.977 -20.721 -0.850 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -2.863 -22.837 1.246 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -2.891 -21.781 -0.170 1.00 0.00 H new ATOM 353 N ASN A 23 -2.494 -18.029 2.828 1.00 0.00 N ATOM 354 CA ASN A 23 -3.864 -17.816 2.377 1.00 0.00 C ATOM 355 C ASN A 23 -4.165 -16.328 2.241 1.00 0.00 C ATOM 356 O ASN A 23 -5.024 -15.792 2.942 1.00 0.00 O ATOM 357 CB ASN A 23 -4.847 -18.458 3.358 1.00 0.00 C ATOM 358 CG ASN A 23 -6.123 -18.919 2.681 1.00 0.00 C ATOM 359 OD1 ASN A 23 -6.095 -19.442 1.567 1.00 0.00 O ATOM 360 ND2 ASN A 23 -7.251 -18.726 3.354 1.00 0.00 N ATOM 0 H ASN A 23 -2.209 -17.435 3.607 1.00 0.00 H new ATOM 0 HA ASN A 23 -3.977 -18.282 1.398 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -4.368 -19.309 3.843 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -5.093 -17.742 4.142 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -8.142 -19.015 2.950 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -7.227 -18.288 4.275 1.00 0.00 H new ATOM 367 N CYS A 24 -3.453 -15.667 1.335 1.00 0.00 N ATOM 368 CA CYS A 24 -3.646 -14.239 1.110 1.00 0.00 C ATOM 369 C CYS A 24 -3.816 -13.938 -0.375 1.00 0.00 C ATOM 370 O CYS A 24 -2.897 -14.138 -1.169 1.00 0.00 O ATOM 371 CB CYS A 24 -2.462 -13.448 1.667 1.00 0.00 C ATOM 372 SG CYS A 24 -2.668 -11.640 1.586 1.00 0.00 S ATOM 0 H CYS A 24 -2.739 -16.095 0.746 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.555 -13.937 1.630 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.302 -13.738 2.705 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.563 -13.725 1.116 1.00 0.00 H new ATOM 377 N LYS A 25 -4.994 -13.447 -0.742 1.00 0.00 N ATOM 378 CA LYS A 25 -5.279 -13.104 -2.129 1.00 0.00 C ATOM 379 C LYS A 25 -4.755 -11.710 -2.454 1.00 0.00 C ATOM 380 O LYS A 25 -5.384 -10.705 -2.122 1.00 0.00 O ATOM 381 CB LYS A 25 -6.783 -13.175 -2.395 1.00 0.00 C ATOM 382 CG LYS A 25 -7.370 -14.564 -2.200 1.00 0.00 C ATOM 383 CD LYS A 25 -8.255 -14.628 -0.967 1.00 0.00 C ATOM 384 CE LYS A 25 -7.836 -15.756 -0.037 1.00 0.00 C ATOM 385 NZ LYS A 25 -6.561 -15.451 0.670 1.00 0.00 N ATOM 0 H LYS A 25 -5.767 -13.278 -0.098 1.00 0.00 H new ATOM 0 HA LYS A 25 -4.773 -13.824 -2.772 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.294 -12.477 -1.732 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -6.979 -12.847 -3.416 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.950 -14.841 -3.080 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.563 -15.291 -2.108 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.207 -13.679 -0.434 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.292 -14.771 -1.270 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.623 -15.933 0.696 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -7.721 -16.676 -0.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -6.505 -16.014 1.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -5.757 -15.686 0.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -6.530 -14.439 0.908 1.00 0.00 H new ATOM 399 N PRO A 26 -3.585 -11.635 -3.104 1.00 0.00 N ATOM 400 CA PRO A 26 -2.958 -10.367 -3.472 1.00 0.00 C ATOM 401 C PRO A 26 -3.955 -9.343 -4.005 1.00 0.00 C ATOM 402 O PRO A 26 -4.522 -9.514 -5.084 1.00 0.00 O ATOM 403 CB PRO A 26 -1.977 -10.781 -4.565 1.00 0.00 C ATOM 404 CG PRO A 26 -1.578 -12.170 -4.201 1.00 0.00 C ATOM 405 CD PRO A 26 -2.775 -12.794 -3.527 1.00 0.00 C ATOM 0 HA PRO A 26 -2.496 -9.875 -2.616 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -2.443 -10.747 -5.550 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -1.114 -10.116 -4.597 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -1.292 -12.737 -5.087 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -0.716 -12.164 -3.534 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -3.327 -13.440 -4.210 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -2.480 -13.408 -2.676 1.00 0.00 H new ATOM 413 N MET A 27 -4.157 -8.274 -3.240 1.00 0.00 N ATOM 414 CA MET A 27 -5.079 -7.213 -3.632 1.00 0.00 C ATOM 415 C MET A 27 -4.311 -5.993 -4.134 1.00 0.00 C ATOM 416 O MET A 27 -4.010 -5.079 -3.368 1.00 0.00 O ATOM 417 CB MET A 27 -5.968 -6.820 -2.450 1.00 0.00 C ATOM 418 CG MET A 27 -7.409 -6.533 -2.842 1.00 0.00 C ATOM 419 SD MET A 27 -7.780 -7.029 -4.535 1.00 0.00 S ATOM 420 CE MET A 27 -9.439 -6.379 -4.723 1.00 0.00 C ATOM 0 H MET A 27 -3.694 -8.120 -2.344 1.00 0.00 H new ATOM 0 HA MET A 27 -5.708 -7.586 -4.440 1.00 0.00 H new ATOM 0 HB2 MET A 27 -5.954 -7.623 -1.713 1.00 0.00 H new ATOM 0 HB3 MET A 27 -5.548 -5.937 -1.968 1.00 0.00 H new ATOM 0 HG2 MET A 27 -8.078 -7.056 -2.159 1.00 0.00 H new ATOM 0 HG3 MET A 27 -7.607 -5.467 -2.728 1.00 0.00 H new ATOM 0 HE1 MET A 27 -10.013 -7.032 -5.380 1.00 0.00 H new ATOM 0 HE2 MET A 27 -9.923 -6.329 -3.748 1.00 0.00 H new ATOM 0 HE3 MET A 27 -9.391 -5.380 -5.156 1.00 0.00 H new ATOM 430 N ALA A 28 -3.994 -5.989 -5.425 1.00 0.00 N ATOM 431 CA ALA A 28 -3.261 -4.892 -6.032 1.00 0.00 C ATOM 432 C ALA A 28 -3.843 -3.544 -5.629 1.00 0.00 C ATOM 433 O ALA A 28 -4.861 -3.471 -4.943 1.00 0.00 O ATOM 434 CB ALA A 28 -3.261 -5.033 -7.547 1.00 0.00 C ATOM 0 H ALA A 28 -4.237 -6.740 -6.071 1.00 0.00 H new ATOM 0 HA ALA A 28 -2.234 -4.935 -5.670 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -2.708 -4.204 -7.990 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -2.787 -5.975 -7.825 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -4.287 -5.021 -7.914 1.00 0.00 H new ATOM 440 N TRP A 29 -3.189 -2.484 -6.075 1.00 0.00 N ATOM 441 CA TRP A 29 -3.624 -1.128 -5.785 1.00 0.00 C ATOM 442 C TRP A 29 -4.114 -1.000 -4.348 1.00 0.00 C ATOM 443 O TRP A 29 -5.314 -0.893 -4.096 1.00 0.00 O ATOM 444 CB TRP A 29 -4.727 -0.722 -6.758 1.00 0.00 C ATOM 445 CG TRP A 29 -4.620 -1.403 -8.088 1.00 0.00 C ATOM 446 CD1 TRP A 29 -5.567 -2.180 -8.693 1.00 0.00 C ATOM 447 CD2 TRP A 29 -3.497 -1.373 -8.976 1.00 0.00 C ATOM 448 NE1 TRP A 29 -5.102 -2.630 -9.906 1.00 0.00 N ATOM 449 CE2 TRP A 29 -3.834 -2.147 -10.103 1.00 0.00 C ATOM 450 CE3 TRP A 29 -2.242 -0.762 -8.930 1.00 0.00 C ATOM 451 CZ2 TRP A 29 -2.960 -2.328 -11.171 1.00 0.00 C ATOM 452 CZ3 TRP A 29 -1.373 -0.942 -9.990 1.00 0.00 C ATOM 453 CH2 TRP A 29 -1.737 -1.718 -11.098 1.00 0.00 C ATOM 0 H TRP A 29 -2.345 -2.539 -6.646 1.00 0.00 H new ATOM 0 HA TRP A 29 -2.771 -0.461 -5.906 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -5.696 -0.953 -6.316 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -4.693 0.357 -6.906 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -6.538 -2.407 -8.279 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -5.617 -3.226 -10.554 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -1.955 -0.159 -8.081 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -3.237 -2.928 -12.026 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -0.398 -0.477 -9.963 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -1.038 -1.837 -11.912 1.00 0.00 H new ATOM 464 N THR A 30 -3.173 -1.005 -3.408 1.00 0.00 N ATOM 465 CA THR A 30 -3.506 -0.885 -1.993 1.00 0.00 C ATOM 466 C THR A 30 -2.380 -1.416 -1.115 1.00 0.00 C ATOM 467 O THR A 30 -1.802 -2.467 -1.394 1.00 0.00 O ATOM 468 CB THR A 30 -4.800 -1.637 -1.685 1.00 0.00 C ATOM 469 OG1 THR A 30 -4.820 -2.069 -0.335 1.00 0.00 O ATOM 470 CG2 THR A 30 -5.008 -2.853 -2.561 1.00 0.00 C ATOM 0 H THR A 30 -2.175 -1.091 -3.601 1.00 0.00 H new ATOM 0 HA THR A 30 -3.644 0.173 -1.773 1.00 0.00 H new ATOM 0 HB THR A 30 -5.602 -0.926 -1.883 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.872 -3.047 -0.305 1.00 0.00 H new ATOM 0 HG21 THR A 30 -5.944 -3.341 -2.290 1.00 0.00 H new ATOM 0 HG22 THR A 30 -5.048 -2.546 -3.606 1.00 0.00 H new ATOM 0 HG23 THR A 30 -4.182 -3.550 -2.419 1.00 0.00 H new ATOM 478 N TYR A 31 -2.075 -0.684 -0.048 1.00 0.00 N ATOM 479 CA TYR A 31 -1.024 -1.081 0.880 1.00 0.00 C ATOM 480 C TYR A 31 -1.561 -1.144 2.305 1.00 0.00 C ATOM 481 O TYR A 31 -2.711 -0.782 2.560 1.00 0.00 O ATOM 482 CB TYR A 31 0.150 -0.101 0.805 1.00 0.00 C ATOM 483 CG TYR A 31 -0.084 1.187 1.560 1.00 0.00 C ATOM 484 CD1 TYR A 31 -1.262 1.906 1.398 1.00 0.00 C ATOM 485 CD2 TYR A 31 0.873 1.685 2.436 1.00 0.00 C ATOM 486 CE1 TYR A 31 -1.479 3.085 2.086 1.00 0.00 C ATOM 487 CE2 TYR A 31 0.662 2.863 3.128 1.00 0.00 C ATOM 488 CZ TYR A 31 -0.514 3.558 2.950 1.00 0.00 C ATOM 489 OH TYR A 31 -0.727 4.731 3.636 1.00 0.00 O ATOM 0 H TYR A 31 -2.543 0.189 0.195 1.00 0.00 H new ATOM 0 HA TYR A 31 -0.674 -2.074 0.596 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.043 -0.586 1.200 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.351 0.133 -0.241 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -2.021 1.537 0.723 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.796 1.143 2.578 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -2.399 3.633 1.948 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.416 3.237 3.805 1.00 0.00 H new ATOM 0 HH TYR A 31 0.049 4.924 4.203 1.00 0.00 H new ATOM 499 N CYS A 32 -0.728 -1.605 3.232 1.00 0.00 N ATOM 500 CA CYS A 32 -1.130 -1.715 4.629 1.00 0.00 C ATOM 501 C CYS A 32 -0.282 -0.808 5.514 1.00 0.00 C ATOM 502 O CYS A 32 0.648 -0.154 5.042 1.00 0.00 O ATOM 503 CB CYS A 32 -1.009 -3.163 5.102 1.00 0.00 C ATOM 504 SG CYS A 32 -2.601 -4.040 5.232 1.00 0.00 S ATOM 0 H CYS A 32 0.227 -1.908 3.042 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.170 -1.398 4.707 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.363 -3.706 4.413 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.519 -3.176 6.076 1.00 0.00 H new ATOM 509 N GLU A 33 -0.608 -0.780 6.801 1.00 0.00 N ATOM 510 CA GLU A 33 0.124 0.040 7.758 1.00 0.00 C ATOM 511 C GLU A 33 1.262 -0.755 8.387 1.00 0.00 C ATOM 512 O GLU A 33 2.222 -0.184 8.905 1.00 0.00 O ATOM 513 CB GLU A 33 -0.818 0.557 8.847 1.00 0.00 C ATOM 514 CG GLU A 33 -2.281 0.228 8.593 1.00 0.00 C ATOM 515 CD GLU A 33 -3.075 0.074 9.876 1.00 0.00 C ATOM 516 OE1 GLU A 33 -2.691 -0.767 10.715 1.00 0.00 O ATOM 517 OE2 GLU A 33 -4.084 0.794 10.037 1.00 0.00 O ATOM 0 H GLU A 33 -1.375 -1.316 7.206 1.00 0.00 H new ATOM 0 HA GLU A 33 0.547 0.891 7.224 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -0.520 0.132 9.805 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -0.706 1.638 8.929 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -2.727 1.016 7.986 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -2.347 -0.694 8.016 1.00 0.00 H new ATOM 524 N ASN A 34 1.148 -2.078 8.334 1.00 0.00 N ATOM 525 CA ASN A 34 2.166 -2.957 8.894 1.00 0.00 C ATOM 526 C ASN A 34 3.169 -3.372 7.824 1.00 0.00 C ATOM 527 O ASN A 34 2.811 -4.016 6.838 1.00 0.00 O ATOM 528 CB ASN A 34 1.517 -4.198 9.508 1.00 0.00 C ATOM 529 CG ASN A 34 2.226 -4.660 10.766 1.00 0.00 C ATOM 530 OD1 ASN A 34 3.450 -4.787 10.791 1.00 0.00 O ATOM 531 ND2 ASN A 34 1.456 -4.912 11.820 1.00 0.00 N ATOM 0 H ASN A 34 0.359 -2.565 7.908 1.00 0.00 H new ATOM 0 HA ASN A 34 2.696 -2.410 9.674 1.00 0.00 H new ATOM 0 HB2 ASN A 34 0.474 -3.982 9.741 1.00 0.00 H new ATOM 0 HB3 ASN A 34 1.519 -5.005 8.776 1.00 0.00 H new ATOM 0 HD21 ASN A 34 1.876 -5.224 12.695 1.00 0.00 H new ATOM 0 HD22 ASN A 34 0.445 -4.793 11.753 1.00 0.00 H new ATOM 538 N ARG A 35 4.426 -2.993 8.024 1.00 0.00 N ATOM 539 CA ARG A 35 5.483 -3.323 7.076 1.00 0.00 C ATOM 540 C ARG A 35 5.743 -4.825 7.049 1.00 0.00 C ATOM 541 O ARG A 35 6.746 -5.281 6.499 1.00 0.00 O ATOM 542 CB ARG A 35 6.769 -2.578 7.437 1.00 0.00 C ATOM 543 CG ARG A 35 7.269 -1.659 6.333 1.00 0.00 C ATOM 544 CD ARG A 35 8.656 -2.062 5.860 1.00 0.00 C ATOM 545 NE ARG A 35 9.692 -1.698 6.822 1.00 0.00 N ATOM 546 CZ ARG A 35 10.545 -0.694 6.640 1.00 0.00 C ATOM 547 NH1 ARG A 35 10.485 0.038 5.537 1.00 0.00 N ATOM 548 NH2 ARG A 35 11.458 -0.423 7.561 1.00 0.00 N ATOM 0 H ARG A 35 4.738 -2.457 8.834 1.00 0.00 H new ATOM 0 HA ARG A 35 5.156 -3.013 6.084 1.00 0.00 H new ATOM 0 HB2 ARG A 35 6.598 -1.990 8.339 1.00 0.00 H new ATOM 0 HB3 ARG A 35 7.546 -3.305 7.673 1.00 0.00 H new ATOM 0 HG2 ARG A 35 6.575 -1.686 5.493 1.00 0.00 H new ATOM 0 HG3 ARG A 35 7.291 -0.631 6.695 1.00 0.00 H new ATOM 0 HD2 ARG A 35 8.682 -3.138 5.690 1.00 0.00 H new ATOM 0 HD3 ARG A 35 8.866 -1.583 4.904 1.00 0.00 H new ATOM 0 HE ARG A 35 9.766 -2.244 7.681 1.00 0.00 H new ATOM 0 HH11 ARG A 35 9.784 -0.168 4.826 1.00 0.00 H new ATOM 0 HH12 ARG A 35 11.140 0.808 5.399 1.00 0.00 H new ATOM 0 HH21 ARG A 35 11.507 -0.985 8.411 1.00 0.00 H new ATOM 0 HH22 ARG A 35 12.112 0.347 7.420 1.00 0.00 H new ATOM 562 N ASN A 36 4.837 -5.591 7.647 1.00 0.00 N ATOM 563 CA ASN A 36 4.971 -7.037 7.693 1.00 0.00 C ATOM 564 C ASN A 36 3.665 -7.715 7.292 1.00 0.00 C ATOM 565 O ASN A 36 3.617 -8.932 7.106 1.00 0.00 O ATOM 566 CB ASN A 36 5.380 -7.477 9.098 1.00 0.00 C ATOM 567 CG ASN A 36 5.919 -8.890 9.123 1.00 0.00 C ATOM 568 OD1 ASN A 36 7.130 -9.109 9.067 1.00 0.00 O ATOM 569 ND2 ASN A 36 5.019 -9.860 9.204 1.00 0.00 N ATOM 0 H ASN A 36 4.001 -5.231 8.107 1.00 0.00 H new ATOM 0 HA ASN A 36 5.743 -7.335 6.984 1.00 0.00 H new ATOM 0 HB2 ASN A 36 6.137 -6.795 9.484 1.00 0.00 H new ATOM 0 HB3 ASN A 36 4.519 -7.407 9.763 1.00 0.00 H new ATOM 0 HD21 ASN A 36 5.320 -10.834 9.222 1.00 0.00 H new ATOM 0 HD22 ASN A 36 4.026 -9.632 9.248 1.00 0.00 H new ATOM 576 N GLN A 37 2.608 -6.920 7.160 1.00 0.00 N ATOM 577 CA GLN A 37 1.301 -7.441 6.781 1.00 0.00 C ATOM 578 C GLN A 37 1.010 -7.167 5.309 1.00 0.00 C ATOM 579 O GLN A 37 1.499 -6.193 4.737 1.00 0.00 O ATOM 580 CB GLN A 37 0.211 -6.816 7.653 1.00 0.00 C ATOM 581 CG GLN A 37 -0.828 -7.816 8.134 1.00 0.00 C ATOM 582 CD GLN A 37 -1.974 -7.156 8.874 1.00 0.00 C ATOM 583 OE1 GLN A 37 -2.122 -5.934 8.850 1.00 0.00 O ATOM 584 NE2 GLN A 37 -2.794 -7.964 9.537 1.00 0.00 N ATOM 0 H GLN A 37 2.632 -5.911 7.310 1.00 0.00 H new ATOM 0 HA GLN A 37 1.308 -8.520 6.935 1.00 0.00 H new ATOM 0 HB2 GLN A 37 0.676 -6.342 8.518 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -0.288 -6.029 7.088 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -1.221 -8.365 7.279 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -0.350 -8.545 8.788 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -2.634 -8.971 9.530 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -3.584 -7.577 10.053 1.00 0.00 H new ATOM 593 N LYS A 38 0.214 -8.039 4.699 1.00 0.00 N ATOM 594 CA LYS A 38 -0.141 -7.906 3.294 1.00 0.00 C ATOM 595 C LYS A 38 -1.597 -7.482 3.136 1.00 0.00 C ATOM 596 O LYS A 38 -2.432 -7.754 3.998 1.00 0.00 O ATOM 597 CB LYS A 38 0.089 -9.234 2.575 1.00 0.00 C ATOM 598 CG LYS A 38 0.884 -10.240 3.388 1.00 0.00 C ATOM 599 CD LYS A 38 0.199 -11.596 3.418 1.00 0.00 C ATOM 600 CE LYS A 38 1.063 -12.674 2.784 1.00 0.00 C ATOM 601 NZ LYS A 38 0.302 -13.490 1.798 1.00 0.00 N ATOM 0 H LYS A 38 -0.199 -8.850 5.161 1.00 0.00 H new ATOM 0 HA LYS A 38 0.491 -7.136 2.853 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -0.877 -9.670 2.318 1.00 0.00 H new ATOM 0 HB3 LYS A 38 0.612 -9.044 1.638 1.00 0.00 H new ATOM 0 HG2 LYS A 38 1.883 -10.345 2.964 1.00 0.00 H new ATOM 0 HG3 LYS A 38 1.007 -9.871 4.406 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -0.025 -11.868 4.449 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -0.753 -11.535 2.891 1.00 0.00 H new ATOM 0 HE2 LYS A 38 1.916 -12.210 2.289 1.00 0.00 H new ATOM 0 HE3 LYS A 38 1.461 -13.324 3.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 0.953 -13.858 1.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -0.158 -14.285 2.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -0.421 -12.898 1.342 1.00 0.00 H new ATOM 615 N CYS A 39 -1.900 -6.824 2.019 1.00 0.00 N ATOM 616 CA CYS A 39 -3.259 -6.377 1.742 1.00 0.00 C ATOM 617 C CYS A 39 -3.903 -7.263 0.686 1.00 0.00 C ATOM 618 O CYS A 39 -3.578 -7.176 -0.499 1.00 0.00 O ATOM 619 CB CYS A 39 -3.269 -4.925 1.274 1.00 0.00 C ATOM 620 SG CYS A 39 -4.904 -4.329 0.739 1.00 0.00 S ATOM 0 H CYS A 39 -1.222 -6.590 1.293 1.00 0.00 H new ATOM 0 HA CYS A 39 -3.832 -6.448 2.666 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -2.910 -4.291 2.084 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -2.566 -4.816 0.448 1.00 0.00 H new ATOM 625 N CYS A 40 -4.808 -8.120 1.128 1.00 0.00 N ATOM 626 CA CYS A 40 -5.495 -9.036 0.237 1.00 0.00 C ATOM 627 C CYS A 40 -6.976 -8.686 0.125 1.00 0.00 C ATOM 628 O CYS A 40 -7.452 -7.746 0.760 1.00 0.00 O ATOM 629 CB CYS A 40 -5.333 -10.463 0.748 1.00 0.00 C ATOM 630 SG CYS A 40 -3.926 -11.360 0.018 1.00 0.00 S ATOM 0 H CYS A 40 -5.085 -8.199 2.107 1.00 0.00 H new ATOM 0 HA CYS A 40 -5.052 -8.951 -0.755 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -5.211 -10.438 1.831 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -6.249 -11.017 0.543 1.00 0.00 H new ATOM 635 N GLU A 41 -7.698 -9.453 -0.685 1.00 0.00 N ATOM 636 CA GLU A 41 -9.123 -9.230 -0.881 1.00 0.00 C ATOM 637 C GLU A 41 -9.843 -9.128 0.462 1.00 0.00 C ATOM 638 O GLU A 41 -10.249 -8.043 0.878 1.00 0.00 O ATOM 639 CB GLU A 41 -9.720 -10.367 -1.711 1.00 0.00 C ATOM 640 CG GLU A 41 -10.208 -9.931 -3.083 1.00 0.00 C ATOM 641 CD GLU A 41 -11.595 -9.319 -3.043 1.00 0.00 C ATOM 642 OE1 GLU A 41 -12.549 -10.036 -2.671 1.00 0.00 O ATOM 643 OE2 GLU A 41 -11.728 -8.125 -3.384 1.00 0.00 O ATOM 0 H GLU A 41 -7.317 -10.236 -1.217 1.00 0.00 H new ATOM 0 HA GLU A 41 -9.256 -8.289 -1.415 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -8.970 -11.148 -1.833 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -10.552 -10.807 -1.162 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -9.508 -9.207 -3.500 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -10.214 -10.791 -3.752 1.00 0.00 H new ATOM 650 N TYR A 42 -9.992 -10.263 1.135 1.00 0.00 N ATOM 651 CA TYR A 42 -10.659 -10.301 2.433 1.00 0.00 C ATOM 652 C TYR A 42 -9.942 -11.253 3.386 1.00 0.00 C ATOM 653 O TYR A 42 -9.445 -12.297 2.915 1.00 0.00 O ATOM 654 CB TYR A 42 -12.119 -10.727 2.271 1.00 0.00 C ATOM 655 CG TYR A 42 -12.665 -11.478 3.464 1.00 0.00 C ATOM 656 CD1 TYR A 42 -12.352 -11.083 4.759 1.00 0.00 C ATOM 657 CD2 TYR A 42 -13.494 -12.580 3.297 1.00 0.00 C ATOM 658 CE1 TYR A 42 -12.848 -11.766 5.854 1.00 0.00 C ATOM 659 CE2 TYR A 42 -13.996 -13.267 4.387 1.00 0.00 C ATOM 660 CZ TYR A 42 -13.669 -12.857 5.663 1.00 0.00 C ATOM 661 OH TYR A 42 -14.165 -13.540 6.749 1.00 0.00 O ATOM 662 OXT TYR A 42 -9.885 -10.946 4.596 1.00 0.00 O ATOM 0 H TYR A 42 -9.661 -11.169 0.804 1.00 0.00 H new ATOM 0 HA TYR A 42 -10.627 -9.297 2.857 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -12.730 -9.841 2.099 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -12.210 -11.354 1.384 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -11.710 -10.228 4.913 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -13.751 -12.905 2.300 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -12.594 -11.447 6.854 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -14.641 -14.121 4.240 1.00 0.00 H new ATOM 0 HH TYR A 42 -14.727 -14.281 6.440 1.00 0.00 H new TER 672 TYR A 42