USER MOD reduce.3.24.130724 H: found=0, std=0, add=319, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 319 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 7 GLN : amide:sc= 0 K(o=-0.19,f=-1.5) USER MOD Set 1.2: A 12 HIS : no HD1:sc= -0.186 X(o=-0.19,f=-0.16) USER MOD Single : A 1 ILE N :NH3+ 171:sc= -0.145 (180deg=-0.199) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 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= -0.69 K(o=-0.69,f=-1.8) USER MOD Single : A 25 LYS NZ :NH3+ 176:sc= -0.514 (180deg=-0.577) USER MOD Single : A 27 MET CE :methyl -177:sc= -7.93! (180deg=-8.21!) USER MOD Single : A 30 THR OG1 : rot -142:sc= -1.79! USER MOD Single : A 31 TYR OH : rot -66:sc= 1.23 USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=-0.043) USER MOD Single : A 36 ASN : amide:sc= -1.48! K(o=-1.5!,f=-0.27) USER MOD Single : A 37 GLN : amide:sc= -8.78! C(o=-8.8!,f=-4!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 4.755 11.598 -11.234 1.00 0.00 N ATOM 2 CA ILE A 1 4.036 12.254 -10.112 1.00 0.00 C ATOM 3 C ILE A 1 4.526 11.732 -8.766 1.00 0.00 C ATOM 4 O ILE A 1 3.980 12.078 -7.718 1.00 0.00 O ATOM 5 CB ILE A 1 2.516 12.024 -10.212 1.00 0.00 C ATOM 6 CG1 ILE A 1 1.769 12.973 -9.270 1.00 0.00 C ATOM 7 CG2 ILE A 1 2.174 10.577 -9.893 1.00 0.00 C ATOM 8 CD1 ILE A 1 2.340 14.374 -9.252 1.00 0.00 C ATOM 0 H1 ILE A 1 4.302 11.855 -12.134 1.00 0.00 H new ATOM 0 H2 ILE A 1 5.746 11.913 -11.243 1.00 0.00 H new ATOM 0 H3 ILE A 1 4.721 10.566 -11.112 1.00 0.00 H new ATOM 0 HA ILE A 1 4.243 13.322 -10.184 1.00 0.00 H new ATOM 0 HB ILE A 1 2.201 12.234 -11.234 1.00 0.00 H new ATOM 0 HG12 ILE A 1 0.722 13.019 -9.568 1.00 0.00 H new ATOM 0 HG13 ILE A 1 1.795 12.565 -8.260 1.00 0.00 H new ATOM 0 HG21 ILE A 1 1.096 10.433 -9.968 1.00 0.00 H new ATOM 0 HG22 ILE A 1 2.679 9.919 -10.601 1.00 0.00 H new ATOM 0 HG23 ILE A 1 2.502 10.340 -8.881 1.00 0.00 H new ATOM 0 HD11 ILE A 1 1.764 14.993 -8.564 1.00 0.00 H new ATOM 0 HD12 ILE A 1 3.379 14.339 -8.925 1.00 0.00 H new ATOM 0 HD13 ILE A 1 2.289 14.801 -10.254 1.00 0.00 H new ATOM 22 N MET A 2 5.559 10.898 -8.804 1.00 0.00 N ATOM 23 CA MET A 2 6.126 10.328 -7.586 1.00 0.00 C ATOM 24 C MET A 2 5.093 10.293 -6.463 1.00 0.00 C ATOM 25 O MET A 2 4.989 11.233 -5.675 1.00 0.00 O ATOM 26 CB MET A 2 7.348 11.130 -7.142 1.00 0.00 C ATOM 27 CG MET A 2 8.380 11.325 -8.242 1.00 0.00 C ATOM 28 SD MET A 2 9.860 10.327 -7.992 1.00 0.00 S ATOM 29 CE MET A 2 10.772 10.696 -9.489 1.00 0.00 C ATOM 0 H MET A 2 6.021 10.601 -9.664 1.00 0.00 H new ATOM 0 HA MET A 2 6.430 9.305 -7.806 1.00 0.00 H new ATOM 0 HB2 MET A 2 7.021 12.106 -6.785 1.00 0.00 H new ATOM 0 HB3 MET A 2 7.818 10.623 -6.299 1.00 0.00 H new ATOM 0 HG2 MET A 2 7.933 11.070 -9.203 1.00 0.00 H new ATOM 0 HG3 MET A 2 8.660 12.377 -8.289 1.00 0.00 H new ATOM 0 HE1 MET A 2 11.716 10.151 -9.484 1.00 0.00 H new ATOM 0 HE2 MET A 2 10.184 10.395 -10.356 1.00 0.00 H new ATOM 0 HE3 MET A 2 10.971 11.766 -9.539 1.00 0.00 H new ATOM 39 N PHE A 3 4.333 9.206 -6.398 1.00 0.00 N ATOM 40 CA PHE A 3 3.310 9.048 -5.369 1.00 0.00 C ATOM 41 C PHE A 3 3.551 7.780 -4.557 1.00 0.00 C ATOM 42 O PHE A 3 2.608 7.162 -4.060 1.00 0.00 O ATOM 43 CB PHE A 3 1.919 9.008 -6.002 1.00 0.00 C ATOM 44 CG PHE A 3 0.826 9.449 -5.072 1.00 0.00 C ATOM 45 CD1 PHE A 3 0.917 10.653 -4.392 1.00 0.00 C ATOM 46 CD2 PHE A 3 -0.296 8.659 -4.877 1.00 0.00 C ATOM 47 CE1 PHE A 3 -0.086 11.062 -3.536 1.00 0.00 C ATOM 48 CE2 PHE A 3 -1.305 9.062 -4.021 1.00 0.00 C ATOM 49 CZ PHE A 3 -1.200 10.265 -3.350 1.00 0.00 C ATOM 0 H PHE A 3 4.405 8.421 -7.045 1.00 0.00 H new ATOM 0 HA PHE A 3 3.368 9.905 -4.698 1.00 0.00 H new ATOM 0 HB2 PHE A 3 1.912 9.645 -6.886 1.00 0.00 H new ATOM 0 HB3 PHE A 3 1.711 7.993 -6.339 1.00 0.00 H new ATOM 0 HD1 PHE A 3 1.785 11.280 -4.534 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -0.383 7.718 -5.399 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -0.000 12.003 -3.013 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -2.174 8.437 -3.877 1.00 0.00 H new ATOM 0 HZ PHE A 3 -1.987 10.582 -2.681 1.00 0.00 H new ATOM 59 N PHE A 4 4.817 7.396 -4.428 1.00 0.00 N ATOM 60 CA PHE A 4 5.183 6.202 -3.678 1.00 0.00 C ATOM 61 C PHE A 4 4.152 5.900 -2.595 1.00 0.00 C ATOM 62 O PHE A 4 4.289 6.342 -1.454 1.00 0.00 O ATOM 63 CB PHE A 4 6.565 6.375 -3.047 1.00 0.00 C ATOM 64 CG PHE A 4 7.687 5.872 -3.913 1.00 0.00 C ATOM 65 CD1 PHE A 4 7.449 5.479 -5.218 1.00 0.00 C ATOM 66 CD2 PHE A 4 8.979 5.794 -3.417 1.00 0.00 C ATOM 67 CE1 PHE A 4 8.479 5.016 -6.016 1.00 0.00 C ATOM 68 CE2 PHE A 4 10.013 5.332 -4.210 1.00 0.00 C ATOM 69 CZ PHE A 4 9.762 4.944 -5.511 1.00 0.00 C ATOM 0 H PHE A 4 5.607 7.896 -4.835 1.00 0.00 H new ATOM 0 HA PHE A 4 5.210 5.362 -4.373 1.00 0.00 H new ATOM 0 HB2 PHE A 4 6.728 7.431 -2.832 1.00 0.00 H new ATOM 0 HB3 PHE A 4 6.589 5.848 -2.093 1.00 0.00 H new ATOM 0 HD1 PHE A 4 6.447 5.534 -5.618 1.00 0.00 H new ATOM 0 HD2 PHE A 4 9.180 6.097 -2.400 1.00 0.00 H new ATOM 0 HE1 PHE A 4 8.280 4.711 -7.033 1.00 0.00 H new ATOM 0 HE2 PHE A 4 11.016 5.275 -3.812 1.00 0.00 H new ATOM 0 HZ PHE A 4 10.568 4.585 -6.133 1.00 0.00 H new ATOM 79 N GLU A 5 3.121 5.144 -2.959 1.00 0.00 N ATOM 80 CA GLU A 5 2.068 4.786 -2.015 1.00 0.00 C ATOM 81 C GLU A 5 0.903 4.111 -2.731 1.00 0.00 C ATOM 82 O GLU A 5 0.276 4.701 -3.610 1.00 0.00 O ATOM 83 CB GLU A 5 1.574 6.026 -1.269 1.00 0.00 C ATOM 84 CG GLU A 5 0.438 5.742 -0.301 1.00 0.00 C ATOM 85 CD GLU A 5 0.171 6.899 0.643 1.00 0.00 C ATOM 86 OE1 GLU A 5 0.652 8.016 0.360 1.00 0.00 O ATOM 87 OE2 GLU A 5 -0.520 6.686 1.660 1.00 0.00 O ATOM 0 H GLU A 5 2.992 4.768 -3.898 1.00 0.00 H new ATOM 0 HA GLU A 5 2.486 4.083 -1.295 1.00 0.00 H new ATOM 0 HB2 GLU A 5 2.407 6.465 -0.720 1.00 0.00 H new ATOM 0 HB3 GLU A 5 1.244 6.769 -1.995 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -0.468 5.522 -0.865 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.676 4.851 0.281 1.00 0.00 H new ATOM 94 N MET A 6 0.615 2.872 -2.346 1.00 0.00 N ATOM 95 CA MET A 6 -0.476 2.117 -2.949 1.00 0.00 C ATOM 96 C MET A 6 -1.826 2.708 -2.559 1.00 0.00 C ATOM 97 O MET A 6 -2.115 3.870 -2.850 1.00 0.00 O ATOM 98 CB MET A 6 -0.409 0.651 -2.521 1.00 0.00 C ATOM 99 CG MET A 6 0.780 -0.100 -3.100 1.00 0.00 C ATOM 100 SD MET A 6 0.540 -1.887 -3.091 1.00 0.00 S ATOM 101 CE MET A 6 1.459 -2.358 -4.554 1.00 0.00 C ATOM 0 H MET A 6 1.123 2.369 -1.618 1.00 0.00 H new ATOM 0 HA MET A 6 -0.370 2.178 -4.032 1.00 0.00 H new ATOM 0 HB2 MET A 6 -0.365 0.601 -1.433 1.00 0.00 H new ATOM 0 HB3 MET A 6 -1.328 0.150 -2.826 1.00 0.00 H new ATOM 0 HG2 MET A 6 0.954 0.235 -4.123 1.00 0.00 H new ATOM 0 HG3 MET A 6 1.674 0.146 -2.528 1.00 0.00 H new ATOM 0 HE1 MET A 6 1.405 -3.439 -4.685 1.00 0.00 H new ATOM 0 HE2 MET A 6 1.031 -1.865 -5.427 1.00 0.00 H new ATOM 0 HE3 MET A 6 2.501 -2.057 -4.442 1.00 0.00 H new ATOM 111 N GLN A 7 -2.650 1.901 -1.899 1.00 0.00 N ATOM 112 CA GLN A 7 -3.971 2.343 -1.466 1.00 0.00 C ATOM 113 C GLN A 7 -4.364 1.666 -0.156 1.00 0.00 C ATOM 114 O GLN A 7 -4.761 0.500 -0.143 1.00 0.00 O ATOM 115 CB GLN A 7 -5.011 2.040 -2.545 1.00 0.00 C ATOM 116 CG GLN A 7 -5.297 3.215 -3.465 1.00 0.00 C ATOM 117 CD GLN A 7 -6.565 3.958 -3.089 1.00 0.00 C ATOM 118 OE1 GLN A 7 -7.662 3.405 -3.151 1.00 0.00 O ATOM 119 NE2 GLN A 7 -6.419 5.218 -2.699 1.00 0.00 N ATOM 0 H GLN A 7 -2.426 0.937 -1.652 1.00 0.00 H new ATOM 0 HA GLN A 7 -3.934 3.420 -1.302 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -4.666 1.197 -3.144 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -5.940 1.731 -2.065 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -4.454 3.906 -3.438 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -5.382 2.856 -4.491 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -5.489 5.636 -2.663 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -7.236 5.768 -2.436 1.00 0.00 H new ATOM 128 N ALA A 8 -4.251 2.406 0.942 1.00 0.00 N ATOM 129 CA ALA A 8 -4.593 1.875 2.257 1.00 0.00 C ATOM 130 C ALA A 8 -5.570 0.713 2.146 1.00 0.00 C ATOM 131 O ALA A 8 -6.757 0.909 1.878 1.00 0.00 O ATOM 132 CB ALA A 8 -5.177 2.973 3.135 1.00 0.00 C ATOM 0 H ALA A 8 -3.926 3.373 0.948 1.00 0.00 H new ATOM 0 HA ALA A 8 -3.678 1.503 2.717 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.427 2.562 4.113 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -4.445 3.772 3.254 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -6.077 3.372 2.668 1.00 0.00 H new ATOM 138 N CYS A 9 -5.067 -0.498 2.354 1.00 0.00 N ATOM 139 CA CYS A 9 -5.898 -1.694 2.281 1.00 0.00 C ATOM 140 C CYS A 9 -7.334 -1.376 2.679 1.00 0.00 C ATOM 141 O CYS A 9 -8.276 -2.019 2.218 1.00 0.00 O ATOM 142 CB CYS A 9 -5.337 -2.786 3.192 1.00 0.00 C ATOM 143 SG CYS A 9 -5.973 -4.455 2.835 1.00 0.00 S ATOM 0 H CYS A 9 -4.088 -0.678 2.575 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.892 -2.051 1.251 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.251 -2.796 3.102 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.569 -2.535 4.227 1.00 0.00 H new ATOM 148 N TRP A 10 -7.490 -0.377 3.542 1.00 0.00 N ATOM 149 CA TRP A 10 -8.807 0.032 4.009 1.00 0.00 C ATOM 150 C TRP A 10 -9.529 0.851 2.943 1.00 0.00 C ATOM 151 O TRP A 10 -10.674 0.563 2.593 1.00 0.00 O ATOM 152 CB TRP A 10 -8.671 0.855 5.289 1.00 0.00 C ATOM 153 CG TRP A 10 -7.257 1.239 5.592 1.00 0.00 C ATOM 154 CD1 TRP A 10 -6.239 0.418 5.990 1.00 0.00 C ATOM 155 CD2 TRP A 10 -6.708 2.550 5.520 1.00 0.00 C ATOM 156 NE1 TRP A 10 -5.088 1.150 6.169 1.00 0.00 N ATOM 157 CE2 TRP A 10 -5.353 2.465 5.884 1.00 0.00 C ATOM 158 CE3 TRP A 10 -7.240 3.787 5.178 1.00 0.00 C ATOM 159 CZ2 TRP A 10 -4.521 3.582 5.916 1.00 0.00 C ATOM 160 CZ3 TRP A 10 -6.419 4.898 5.208 1.00 0.00 C ATOM 161 CH2 TRP A 10 -5.069 4.789 5.575 1.00 0.00 C ATOM 0 H TRP A 10 -6.718 0.164 3.932 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.394 -0.864 4.214 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -9.275 1.758 5.199 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -9.073 0.284 6.126 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -6.326 -0.648 6.142 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -4.186 0.776 6.465 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -8.278 3.879 4.893 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.482 3.499 6.199 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -6.822 5.865 4.945 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.451 5.674 5.589 1.00 0.00 H new ATOM 172 N SER A 11 -8.851 1.873 2.433 1.00 0.00 N ATOM 173 CA SER A 11 -9.422 2.738 1.407 1.00 0.00 C ATOM 174 C SER A 11 -10.130 1.918 0.333 1.00 0.00 C ATOM 175 O SER A 11 -11.068 2.394 -0.306 1.00 0.00 O ATOM 176 CB SER A 11 -8.328 3.597 0.771 1.00 0.00 C ATOM 177 OG SER A 11 -8.859 4.811 0.270 1.00 0.00 O ATOM 0 H SER A 11 -7.903 2.123 2.714 1.00 0.00 H new ATOM 0 HA SER A 11 -10.156 3.388 1.883 1.00 0.00 H new ATOM 0 HB2 SER A 11 -7.555 3.812 1.509 1.00 0.00 H new ATOM 0 HB3 SER A 11 -7.851 3.044 -0.038 1.00 0.00 H new ATOM 0 HG SER A 11 -8.139 5.342 -0.130 1.00 0.00 H new ATOM 183 N HIS A 12 -9.674 0.685 0.140 1.00 0.00 N ATOM 184 CA HIS A 12 -10.264 -0.199 -0.859 1.00 0.00 C ATOM 185 C HIS A 12 -11.225 -1.190 -0.211 1.00 0.00 C ATOM 186 O HIS A 12 -12.146 -1.690 -0.857 1.00 0.00 O ATOM 187 CB HIS A 12 -9.170 -0.953 -1.614 1.00 0.00 C ATOM 188 CG HIS A 12 -8.889 -0.393 -2.975 1.00 0.00 C ATOM 189 ND1 HIS A 12 -9.850 -0.282 -3.957 1.00 0.00 N ATOM 190 CD2 HIS A 12 -7.744 0.090 -3.516 1.00 0.00 C ATOM 191 CE1 HIS A 12 -9.312 0.244 -5.042 1.00 0.00 C ATOM 192 NE2 HIS A 12 -8.035 0.480 -4.801 1.00 0.00 N ATOM 0 H HIS A 12 -8.899 0.275 0.661 1.00 0.00 H new ATOM 0 HA HIS A 12 -10.825 0.415 -1.563 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -8.253 -0.933 -1.025 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -9.462 -1.998 -1.713 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -6.783 0.156 -3.028 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -9.828 0.447 -5.969 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -7.372 0.886 -5.462 1.00 0.00 H new ATOM 201 N SER A 13 -11.005 -1.469 1.070 1.00 0.00 N ATOM 202 CA SER A 13 -11.853 -2.401 1.805 1.00 0.00 C ATOM 203 C SER A 13 -11.409 -3.841 1.570 1.00 0.00 C ATOM 204 O SER A 13 -12.146 -4.642 0.995 1.00 0.00 O ATOM 205 CB SER A 13 -13.315 -2.232 1.387 1.00 0.00 C ATOM 206 OG SER A 13 -13.897 -1.101 2.016 1.00 0.00 O ATOM 0 H SER A 13 -10.248 -1.064 1.620 1.00 0.00 H new ATOM 0 HA SER A 13 -11.758 -2.179 2.868 1.00 0.00 H new ATOM 0 HB2 SER A 13 -13.377 -2.122 0.304 1.00 0.00 H new ATOM 0 HB3 SER A 13 -13.878 -3.128 1.649 1.00 0.00 H new ATOM 0 HG SER A 13 -14.831 -1.013 1.732 1.00 0.00 H new ATOM 212 N GLY A 14 -10.201 -4.164 2.021 1.00 0.00 N ATOM 213 CA GLY A 14 -9.681 -5.508 1.851 1.00 0.00 C ATOM 214 C GLY A 14 -9.254 -6.135 3.163 1.00 0.00 C ATOM 215 O GLY A 14 -9.905 -5.944 4.190 1.00 0.00 O ATOM 0 H GLY A 14 -9.573 -3.519 2.501 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -10.443 -6.133 1.384 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -8.830 -5.482 1.171 1.00 0.00 H new ATOM 219 N VAL A 15 -8.157 -6.884 3.130 1.00 0.00 N ATOM 220 CA VAL A 15 -7.644 -7.541 4.325 1.00 0.00 C ATOM 221 C VAL A 15 -6.124 -7.435 4.403 1.00 0.00 C ATOM 222 O VAL A 15 -5.460 -7.164 3.403 1.00 0.00 O ATOM 223 CB VAL A 15 -8.046 -9.026 4.365 1.00 0.00 C ATOM 224 CG1 VAL A 15 -7.626 -9.660 5.682 1.00 0.00 C ATOM 225 CG2 VAL A 15 -9.544 -9.179 4.146 1.00 0.00 C ATOM 0 H VAL A 15 -7.606 -7.051 2.288 1.00 0.00 H new ATOM 0 HA VAL A 15 -8.085 -7.029 5.180 1.00 0.00 H new ATOM 0 HB VAL A 15 -7.528 -9.545 3.558 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -7.919 -10.710 5.690 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -6.544 -9.585 5.794 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -8.113 -9.141 6.507 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -9.810 -10.236 4.177 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -10.083 -8.646 4.929 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -9.814 -8.766 3.174 1.00 0.00 H new ATOM 235 N CYS A 16 -5.581 -7.652 5.597 1.00 0.00 N ATOM 236 CA CYS A 16 -4.139 -7.581 5.806 1.00 0.00 C ATOM 237 C CYS A 16 -3.683 -8.631 6.814 1.00 0.00 C ATOM 238 O CYS A 16 -4.125 -8.635 7.962 1.00 0.00 O ATOM 239 CB CYS A 16 -3.741 -6.187 6.291 1.00 0.00 C ATOM 240 SG CYS A 16 -4.203 -4.841 5.153 1.00 0.00 S ATOM 0 H CYS A 16 -6.118 -7.878 6.434 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.649 -7.781 4.853 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.207 -6.005 7.260 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.662 -6.163 6.446 1.00 0.00 H new ATOM 245 N ARG A 17 -2.799 -9.519 6.375 1.00 0.00 N ATOM 246 CA ARG A 17 -2.284 -10.574 7.239 1.00 0.00 C ATOM 247 C ARG A 17 -0.781 -10.751 7.048 1.00 0.00 C ATOM 248 O ARG A 17 -0.141 -9.983 6.330 1.00 0.00 O ATOM 249 CB ARG A 17 -3.004 -11.891 6.952 1.00 0.00 C ATOM 250 CG ARG A 17 -3.623 -11.956 5.564 1.00 0.00 C ATOM 251 CD ARG A 17 -5.091 -12.341 5.629 1.00 0.00 C ATOM 252 NE ARG A 17 -5.305 -13.571 6.386 1.00 0.00 N ATOM 253 CZ ARG A 17 -5.999 -13.629 7.518 1.00 0.00 C ATOM 254 NH1 ARG A 17 -6.546 -12.529 8.018 1.00 0.00 N ATOM 255 NH2 ARG A 17 -6.148 -14.785 8.150 1.00 0.00 N ATOM 0 H ARG A 17 -2.424 -9.529 5.426 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.468 -10.284 8.273 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -2.298 -12.714 7.065 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -3.786 -12.038 7.697 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -3.521 -10.988 5.073 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -3.082 -12.681 4.956 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.658 -11.531 6.088 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -5.477 -12.467 4.617 1.00 0.00 H new ATOM 0 HE ARG A 17 -4.899 -14.435 6.026 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.434 -11.638 7.534 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.079 -12.574 8.887 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -5.729 -15.633 7.768 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -6.681 -14.826 9.019 1.00 0.00 H new ATOM 269 N ASP A 18 -0.224 -11.769 7.697 1.00 0.00 N ATOM 270 CA ASP A 18 1.203 -12.048 7.600 1.00 0.00 C ATOM 271 C ASP A 18 1.555 -12.607 6.226 1.00 0.00 C ATOM 272 O ASP A 18 1.000 -13.619 5.794 1.00 0.00 O ATOM 273 CB ASP A 18 1.627 -13.035 8.687 1.00 0.00 C ATOM 274 CG ASP A 18 2.347 -12.357 9.836 1.00 0.00 C ATOM 275 OD1 ASP A 18 2.700 -11.167 9.696 1.00 0.00 O ATOM 276 OD2 ASP A 18 2.557 -13.014 10.877 1.00 0.00 O ATOM 0 H ASP A 18 -0.740 -12.414 8.296 1.00 0.00 H new ATOM 0 HA ASP A 18 1.741 -11.110 7.741 1.00 0.00 H new ATOM 0 HB2 ASP A 18 0.746 -13.551 9.068 1.00 0.00 H new ATOM 0 HB3 ASP A 18 2.278 -13.793 8.251 1.00 0.00 H new ATOM 281 N LYS A 19 2.479 -11.943 5.541 1.00 0.00 N ATOM 282 CA LYS A 19 2.906 -12.372 4.215 1.00 0.00 C ATOM 283 C LYS A 19 2.960 -13.895 4.125 1.00 0.00 C ATOM 284 O LYS A 19 2.450 -14.489 3.177 1.00 0.00 O ATOM 285 CB LYS A 19 4.277 -11.781 3.882 1.00 0.00 C ATOM 286 CG LYS A 19 4.953 -11.108 5.064 1.00 0.00 C ATOM 287 CD LYS A 19 5.188 -12.085 6.203 1.00 0.00 C ATOM 288 CE LYS A 19 6.553 -11.880 6.840 1.00 0.00 C ATOM 289 NZ LYS A 19 6.830 -12.891 7.898 1.00 0.00 N ATOM 0 H LYS A 19 2.947 -11.104 5.883 1.00 0.00 H new ATOM 0 HA LYS A 19 2.176 -12.010 3.491 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.924 -12.574 3.508 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.164 -11.055 3.077 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.905 -10.683 4.746 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.336 -10.281 5.415 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.411 -11.960 6.957 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.109 -13.106 5.830 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.324 -11.938 6.072 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.606 -10.880 7.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.770 -12.717 8.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.109 -12.819 8.644 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.805 -13.844 7.483 1.00 0.00 H new ATOM 303 N SER A 20 3.585 -14.517 5.118 1.00 0.00 N ATOM 304 CA SER A 20 3.709 -15.970 5.154 1.00 0.00 C ATOM 305 C SER A 20 2.338 -16.635 5.186 1.00 0.00 C ATOM 306 O SER A 20 2.227 -17.840 5.411 1.00 0.00 O ATOM 307 CB SER A 20 4.524 -16.401 6.370 1.00 0.00 C ATOM 308 OG SER A 20 5.273 -17.573 6.095 1.00 0.00 O ATOM 0 H SER A 20 4.014 -14.038 5.910 1.00 0.00 H new ATOM 0 HA SER A 20 4.224 -16.287 4.247 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.198 -15.596 6.664 1.00 0.00 H new ATOM 0 HB3 SER A 20 3.857 -16.582 7.213 1.00 0.00 H new ATOM 0 HG SER A 20 5.787 -17.827 6.890 1.00 0.00 H new ATOM 314 N GLU A 21 1.296 -15.843 4.964 1.00 0.00 N ATOM 315 CA GLU A 21 -0.061 -16.353 4.969 1.00 0.00 C ATOM 316 C GLU A 21 -0.330 -17.186 3.730 1.00 0.00 C ATOM 317 O GLU A 21 0.268 -16.978 2.673 1.00 0.00 O ATOM 318 CB GLU A 21 -1.067 -15.209 5.051 1.00 0.00 C ATOM 319 CG GLU A 21 -2.151 -15.423 6.095 1.00 0.00 C ATOM 320 CD GLU A 21 -3.521 -15.635 5.481 1.00 0.00 C ATOM 321 OE1 GLU A 21 -3.683 -15.338 4.279 1.00 0.00 O ATOM 322 OE2 GLU A 21 -4.430 -16.097 6.202 1.00 0.00 O ATOM 0 H GLU A 21 1.370 -14.843 4.778 1.00 0.00 H new ATOM 0 HA GLU A 21 -0.175 -16.987 5.848 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -0.535 -14.285 5.276 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -1.535 -15.078 4.075 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -1.894 -16.287 6.708 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -2.185 -14.560 6.760 1.00 0.00 H new ATOM 329 N ARG A 22 -1.229 -18.132 3.884 1.00 0.00 N ATOM 330 CA ARG A 22 -1.606 -19.030 2.810 1.00 0.00 C ATOM 331 C ARG A 22 -2.951 -18.640 2.207 1.00 0.00 C ATOM 332 O ARG A 22 -3.326 -19.123 1.140 1.00 0.00 O ATOM 333 CB ARG A 22 -1.672 -20.454 3.347 1.00 0.00 C ATOM 334 CG ARG A 22 -0.401 -21.247 3.114 1.00 0.00 C ATOM 335 CD ARG A 22 -0.652 -22.463 2.237 1.00 0.00 C ATOM 336 NE ARG A 22 -1.488 -22.140 1.083 1.00 0.00 N ATOM 337 CZ ARG A 22 -2.783 -22.424 1.010 1.00 0.00 C ATOM 338 NH1 ARG A 22 -3.388 -23.036 2.020 1.00 0.00 N ATOM 339 NH2 ARG A 22 -3.477 -22.098 -0.071 1.00 0.00 N ATOM 0 H ARG A 22 -1.722 -18.303 4.760 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.855 -18.963 2.023 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.880 -20.421 4.417 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.507 -20.973 2.876 1.00 0.00 H new ATOM 0 HG2 ARG A 22 0.346 -20.607 2.645 1.00 0.00 H new ATOM 0 HG3 ARG A 22 0.009 -21.567 4.072 1.00 0.00 H new ATOM 0 HD2 ARG A 22 0.301 -22.866 1.893 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.133 -23.243 2.827 1.00 0.00 H new ATOM 0 HE ARG A 22 -1.053 -21.670 0.289 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -2.858 -23.289 2.854 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -4.383 -23.253 1.962 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -3.016 -21.628 -0.850 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -4.472 -22.318 -0.124 1.00 0.00 H new ATOM 353 N ASN A 23 -3.675 -17.770 2.900 1.00 0.00 N ATOM 354 CA ASN A 23 -4.981 -17.322 2.432 1.00 0.00 C ATOM 355 C ASN A 23 -5.045 -15.803 2.343 1.00 0.00 C ATOM 356 O ASN A 23 -5.813 -15.159 3.056 1.00 0.00 O ATOM 357 CB ASN A 23 -6.080 -17.835 3.366 1.00 0.00 C ATOM 358 CG ASN A 23 -7.449 -17.306 2.990 1.00 0.00 C ATOM 359 OD1 ASN A 23 -7.679 -16.901 1.850 1.00 0.00 O ATOM 360 ND2 ASN A 23 -8.369 -17.311 3.948 1.00 0.00 N ATOM 0 H ASN A 23 -3.381 -17.361 3.787 1.00 0.00 H new ATOM 0 HA ASN A 23 -5.137 -17.728 1.433 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -6.095 -18.925 3.341 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -5.849 -17.542 4.390 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -9.310 -16.970 3.753 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -8.134 -17.656 4.879 1.00 0.00 H new ATOM 367 N CYS A 24 -4.236 -15.233 1.456 1.00 0.00 N ATOM 368 CA CYS A 24 -4.207 -13.787 1.270 1.00 0.00 C ATOM 369 C CYS A 24 -4.291 -13.427 -0.209 1.00 0.00 C ATOM 370 O CYS A 24 -3.274 -13.345 -0.899 1.00 0.00 O ATOM 371 CB CYS A 24 -2.934 -13.194 1.877 1.00 0.00 C ATOM 372 SG CYS A 24 -3.029 -11.401 2.187 1.00 0.00 S ATOM 0 H CYS A 24 -3.593 -15.749 0.856 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.073 -13.366 1.780 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.719 -13.704 2.816 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.097 -13.393 1.208 1.00 0.00 H new ATOM 377 N LYS A 25 -5.512 -13.211 -0.691 1.00 0.00 N ATOM 378 CA LYS A 25 -5.730 -12.860 -2.089 1.00 0.00 C ATOM 379 C LYS A 25 -4.845 -11.686 -2.496 1.00 0.00 C ATOM 380 O LYS A 25 -5.163 -10.529 -2.224 1.00 0.00 O ATOM 381 CB LYS A 25 -7.201 -12.510 -2.322 1.00 0.00 C ATOM 382 CG LYS A 25 -8.163 -13.591 -1.858 1.00 0.00 C ATOM 383 CD LYS A 25 -9.524 -13.447 -2.522 1.00 0.00 C ATOM 384 CE LYS A 25 -10.525 -14.444 -1.961 1.00 0.00 C ATOM 385 NZ LYS A 25 -10.029 -15.087 -0.712 1.00 0.00 N ATOM 0 H LYS A 25 -6.364 -13.273 -0.134 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.466 -13.721 -2.703 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.432 -11.581 -1.801 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.359 -12.327 -3.385 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.747 -14.572 -2.087 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -8.277 -13.538 -0.775 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.897 -12.433 -2.375 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.423 -13.596 -3.597 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -11.468 -13.936 -1.758 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.730 -15.211 -2.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.767 -15.709 -0.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.180 -15.649 -0.924 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.793 -14.353 -0.014 1.00 0.00 H new ATOM 399 N PRO A 26 -3.717 -11.974 -3.158 1.00 0.00 N ATOM 400 CA PRO A 26 -2.778 -10.946 -3.608 1.00 0.00 C ATOM 401 C PRO A 26 -3.485 -9.730 -4.197 1.00 0.00 C ATOM 402 O PRO A 26 -3.804 -9.699 -5.386 1.00 0.00 O ATOM 403 CB PRO A 26 -1.969 -11.672 -4.681 1.00 0.00 C ATOM 404 CG PRO A 26 -1.960 -13.096 -4.240 1.00 0.00 C ATOM 405 CD PRO A 26 -3.267 -13.329 -3.524 1.00 0.00 C ATOM 0 HA PRO A 26 -2.176 -10.548 -2.791 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -2.426 -11.564 -5.664 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -0.958 -11.272 -4.754 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -1.860 -13.766 -5.094 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -1.115 -13.293 -3.580 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -3.991 -13.830 -4.167 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -3.134 -13.957 -2.643 1.00 0.00 H new ATOM 413 N MET A 27 -3.726 -8.728 -3.357 1.00 0.00 N ATOM 414 CA MET A 27 -4.395 -7.507 -3.794 1.00 0.00 C ATOM 415 C MET A 27 -3.387 -6.380 -4.001 1.00 0.00 C ATOM 416 O MET A 27 -2.812 -5.865 -3.043 1.00 0.00 O ATOM 417 CB MET A 27 -5.448 -7.084 -2.769 1.00 0.00 C ATOM 418 CG MET A 27 -6.757 -6.629 -3.394 1.00 0.00 C ATOM 419 SD MET A 27 -7.513 -5.256 -2.502 1.00 0.00 S ATOM 420 CE MET A 27 -8.712 -6.125 -1.494 1.00 0.00 C ATOM 0 H MET A 27 -3.468 -8.737 -2.370 1.00 0.00 H new ATOM 0 HA MET A 27 -4.886 -7.710 -4.746 1.00 0.00 H new ATOM 0 HB2 MET A 27 -5.646 -7.920 -2.098 1.00 0.00 H new ATOM 0 HB3 MET A 27 -5.045 -6.275 -2.160 1.00 0.00 H new ATOM 0 HG2 MET A 27 -6.578 -6.331 -4.427 1.00 0.00 H new ATOM 0 HG3 MET A 27 -7.453 -7.467 -3.420 1.00 0.00 H new ATOM 0 HE1 MET A 27 -9.298 -5.405 -0.923 1.00 0.00 H new ATOM 0 HE2 MET A 27 -9.375 -6.704 -2.136 1.00 0.00 H new ATOM 0 HE3 MET A 27 -8.193 -6.796 -0.809 1.00 0.00 H new ATOM 430 N ALA A 28 -3.177 -6.005 -5.259 1.00 0.00 N ATOM 431 CA ALA A 28 -2.242 -4.941 -5.592 1.00 0.00 C ATOM 432 C ALA A 28 -2.826 -3.573 -5.265 1.00 0.00 C ATOM 433 O ALA A 28 -3.938 -3.469 -4.747 1.00 0.00 O ATOM 434 CB ALA A 28 -1.864 -5.013 -7.063 1.00 0.00 C ATOM 0 H ALA A 28 -3.643 -6.424 -6.064 1.00 0.00 H new ATOM 0 HA ALA A 28 -1.345 -5.079 -4.988 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -1.164 -4.211 -7.298 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.397 -5.975 -7.272 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -2.760 -4.904 -7.675 1.00 0.00 H new ATOM 440 N TRP A 29 -2.073 -2.527 -5.581 1.00 0.00 N ATOM 441 CA TRP A 29 -2.510 -1.166 -5.333 1.00 0.00 C ATOM 442 C TRP A 29 -3.267 -1.063 -4.015 1.00 0.00 C ATOM 443 O TRP A 29 -4.488 -0.906 -3.995 1.00 0.00 O ATOM 444 CB TRP A 29 -3.383 -0.689 -6.488 1.00 0.00 C ATOM 445 CG TRP A 29 -2.876 -1.131 -7.826 1.00 0.00 C ATOM 446 CD1 TRP A 29 -3.568 -1.819 -8.781 1.00 0.00 C ATOM 447 CD2 TRP A 29 -1.565 -0.917 -8.355 1.00 0.00 C ATOM 448 NE1 TRP A 29 -2.765 -2.043 -9.874 1.00 0.00 N ATOM 449 CE2 TRP A 29 -1.529 -1.498 -9.636 1.00 0.00 C ATOM 450 CE3 TRP A 29 -0.416 -0.287 -7.867 1.00 0.00 C ATOM 451 CZ2 TRP A 29 -0.390 -1.467 -10.436 1.00 0.00 C ATOM 452 CZ3 TRP A 29 0.715 -0.259 -8.661 1.00 0.00 C ATOM 453 CH2 TRP A 29 0.721 -0.844 -9.935 1.00 0.00 C ATOM 0 H TRP A 29 -1.151 -2.600 -6.012 1.00 0.00 H new ATOM 0 HA TRP A 29 -1.630 -0.527 -5.260 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -4.397 -1.063 -6.348 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -3.439 0.399 -6.468 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -4.595 -2.140 -8.691 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -3.043 -2.534 -10.724 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -0.412 0.169 -6.888 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -0.383 -1.918 -11.417 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 1.610 0.222 -8.294 1.00 0.00 H new ATOM 0 HH2 TRP A 29 1.620 -0.802 -10.533 1.00 0.00 H new ATOM 464 N THR A 30 -2.529 -1.150 -2.915 1.00 0.00 N ATOM 465 CA THR A 30 -3.119 -1.067 -1.584 1.00 0.00 C ATOM 466 C THR A 30 -2.079 -1.373 -0.511 1.00 0.00 C ATOM 467 O THR A 30 -1.302 -2.320 -0.637 1.00 0.00 O ATOM 468 CB THR A 30 -4.292 -2.039 -1.463 1.00 0.00 C ATOM 469 OG1 THR A 30 -4.477 -2.437 -0.116 1.00 0.00 O ATOM 470 CG2 THR A 30 -4.116 -3.291 -2.293 1.00 0.00 C ATOM 0 H THR A 30 -1.517 -1.278 -2.919 1.00 0.00 H new ATOM 0 HA THR A 30 -3.482 -0.050 -1.436 1.00 0.00 H new ATOM 0 HB THR A 30 -5.160 -1.494 -1.835 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.728 -3.384 -0.086 1.00 0.00 H new ATOM 0 HG21 THR A 30 -4.983 -3.939 -2.163 1.00 0.00 H new ATOM 0 HG22 THR A 30 -4.020 -3.020 -3.344 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.218 -3.818 -1.971 1.00 0.00 H new ATOM 478 N TYR A 31 -2.067 -0.564 0.544 1.00 0.00 N ATOM 479 CA TYR A 31 -1.120 -0.751 1.637 1.00 0.00 C ATOM 480 C TYR A 31 -1.810 -0.598 2.989 1.00 0.00 C ATOM 481 O TYR A 31 -2.732 0.205 3.139 1.00 0.00 O ATOM 482 CB TYR A 31 0.028 0.253 1.521 1.00 0.00 C ATOM 483 CG TYR A 31 -0.273 1.596 2.147 1.00 0.00 C ATOM 484 CD1 TYR A 31 -1.481 2.241 1.908 1.00 0.00 C ATOM 485 CD2 TYR A 31 0.652 2.221 2.977 1.00 0.00 C ATOM 486 CE1 TYR A 31 -1.759 3.468 2.477 1.00 0.00 C ATOM 487 CE2 TYR A 31 0.381 3.448 3.549 1.00 0.00 C ATOM 488 CZ TYR A 31 -0.825 4.068 3.296 1.00 0.00 C ATOM 489 OH TYR A 31 -1.098 5.292 3.864 1.00 0.00 O ATOM 0 H TYR A 31 -2.701 0.226 0.665 1.00 0.00 H new ATOM 0 HA TYR A 31 -0.719 -1.762 1.567 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.916 -0.167 1.994 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.267 0.399 0.467 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -2.214 1.775 1.267 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.597 1.739 3.177 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -2.703 3.955 2.282 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.110 3.920 4.191 1.00 0.00 H new ATOM 0 HH TYR A 31 -1.166 5.971 3.161 1.00 0.00 H new ATOM 499 N CYS A 32 -1.360 -1.374 3.970 1.00 0.00 N ATOM 500 CA CYS A 32 -1.935 -1.323 5.308 1.00 0.00 C ATOM 501 C CYS A 32 -1.051 -0.517 6.254 1.00 0.00 C ATOM 502 O CYS A 32 -0.033 0.040 5.842 1.00 0.00 O ATOM 503 CB CYS A 32 -2.130 -2.740 5.856 1.00 0.00 C ATOM 504 SG CYS A 32 -3.862 -3.157 6.234 1.00 0.00 S ATOM 0 H CYS A 32 -0.599 -2.045 3.863 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.904 -0.829 5.240 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.745 -3.456 5.129 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.534 -2.853 6.761 1.00 0.00 H new ATOM 509 N GLU A 33 -1.446 -0.459 7.523 1.00 0.00 N ATOM 510 CA GLU A 33 -0.690 0.280 8.525 1.00 0.00 C ATOM 511 C GLU A 33 0.670 -0.364 8.770 1.00 0.00 C ATOM 512 O GLU A 33 1.572 0.258 9.330 1.00 0.00 O ATOM 513 CB GLU A 33 -1.476 0.350 9.836 1.00 0.00 C ATOM 514 CG GLU A 33 -2.910 0.818 9.660 1.00 0.00 C ATOM 515 CD GLU A 33 -3.722 0.705 10.936 1.00 0.00 C ATOM 516 OE1 GLU A 33 -4.167 -0.416 11.261 1.00 0.00 O ATOM 517 OE2 GLU A 33 -3.912 1.738 11.612 1.00 0.00 O ATOM 0 H GLU A 33 -2.285 -0.915 7.880 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.529 1.290 8.148 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -1.479 -0.636 10.302 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -0.964 1.025 10.522 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -2.911 1.855 9.324 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -3.387 0.229 8.877 1.00 0.00 H new ATOM 524 N ASN A 34 0.812 -1.617 8.346 1.00 0.00 N ATOM 525 CA ASN A 34 2.063 -2.345 8.522 1.00 0.00 C ATOM 526 C ASN A 34 2.831 -2.434 7.207 1.00 0.00 C ATOM 527 O ASN A 34 2.279 -2.821 6.178 1.00 0.00 O ATOM 528 CB ASN A 34 1.788 -3.749 9.063 1.00 0.00 C ATOM 529 CG ASN A 34 2.899 -4.249 9.967 1.00 0.00 C ATOM 530 OD1 ASN A 34 3.667 -5.135 9.594 1.00 0.00 O ATOM 531 ND2 ASN A 34 2.988 -3.679 11.162 1.00 0.00 N ATOM 0 H ASN A 34 0.077 -2.148 7.879 1.00 0.00 H new ATOM 0 HA ASN A 34 2.674 -1.800 9.241 1.00 0.00 H new ATOM 0 HB2 ASN A 34 0.848 -3.745 9.615 1.00 0.00 H new ATOM 0 HB3 ASN A 34 1.664 -4.439 8.228 1.00 0.00 H new ATOM 0 HD21 ASN A 34 3.716 -3.972 11.814 1.00 0.00 H new ATOM 0 HD22 ASN A 34 2.329 -2.948 11.429 1.00 0.00 H new ATOM 538 N ARG A 35 4.111 -2.078 7.252 1.00 0.00 N ATOM 539 CA ARG A 35 4.958 -2.119 6.067 1.00 0.00 C ATOM 540 C ARG A 35 5.532 -3.517 5.861 1.00 0.00 C ATOM 541 O ARG A 35 6.469 -3.706 5.085 1.00 0.00 O ATOM 542 CB ARG A 35 6.093 -1.101 6.191 1.00 0.00 C ATOM 543 CG ARG A 35 6.040 0.000 5.143 1.00 0.00 C ATOM 544 CD ARG A 35 7.399 0.218 4.498 1.00 0.00 C ATOM 545 NE ARG A 35 8.074 -1.042 4.200 1.00 0.00 N ATOM 546 CZ ARG A 35 8.979 -1.184 3.237 1.00 0.00 C ATOM 547 NH1 ARG A 35 9.316 -0.145 2.483 1.00 0.00 N ATOM 548 NH2 ARG A 35 9.549 -2.361 3.029 1.00 0.00 N ATOM 0 H ARG A 35 4.584 -1.758 8.097 1.00 0.00 H new ATOM 0 HA ARG A 35 4.346 -1.865 5.202 1.00 0.00 H new ATOM 0 HB2 ARG A 35 6.058 -0.649 7.182 1.00 0.00 H new ATOM 0 HB3 ARG A 35 7.047 -1.622 6.111 1.00 0.00 H new ATOM 0 HG2 ARG A 35 5.309 -0.260 4.377 1.00 0.00 H new ATOM 0 HG3 ARG A 35 5.702 0.928 5.605 1.00 0.00 H new ATOM 0 HD2 ARG A 35 7.276 0.789 3.578 1.00 0.00 H new ATOM 0 HD3 ARG A 35 8.024 0.815 5.162 1.00 0.00 H new ATOM 0 HE ARG A 35 7.838 -1.859 4.763 1.00 0.00 H new ATOM 0 HH11 ARG A 35 8.880 0.763 2.642 1.00 0.00 H new ATOM 0 HH12 ARG A 35 10.011 -0.255 1.744 1.00 0.00 H new ATOM 0 HH21 ARG A 35 9.294 -3.161 3.608 1.00 0.00 H new ATOM 0 HH22 ARG A 35 10.243 -2.468 2.289 1.00 0.00 H new ATOM 562 N ASN A 36 4.963 -4.491 6.562 1.00 0.00 N ATOM 563 CA ASN A 36 5.415 -5.873 6.461 1.00 0.00 C ATOM 564 C ASN A 36 4.233 -6.816 6.268 1.00 0.00 C ATOM 565 O ASN A 36 4.409 -8.029 6.135 1.00 0.00 O ATOM 566 CB ASN A 36 6.194 -6.262 7.718 1.00 0.00 C ATOM 567 CG ASN A 36 7.284 -7.277 7.435 1.00 0.00 C ATOM 568 OD1 ASN A 36 7.539 -8.172 8.240 1.00 0.00 O ATOM 569 ND2 ASN A 36 7.934 -7.141 6.285 1.00 0.00 N ATOM 0 H ASN A 36 4.186 -4.348 7.208 1.00 0.00 H new ATOM 0 HA ASN A 36 6.069 -5.958 5.593 1.00 0.00 H new ATOM 0 HB2 ASN A 36 6.639 -5.369 8.157 1.00 0.00 H new ATOM 0 HB3 ASN A 36 5.505 -6.671 8.457 1.00 0.00 H new ATOM 0 HD21 ASN A 36 8.678 -7.794 6.039 1.00 0.00 H new ATOM 0 HD22 ASN A 36 7.689 -6.384 5.647 1.00 0.00 H new ATOM 576 N GLN A 37 3.030 -6.253 6.257 1.00 0.00 N ATOM 577 CA GLN A 37 1.816 -7.043 6.084 1.00 0.00 C ATOM 578 C GLN A 37 1.316 -6.968 4.644 1.00 0.00 C ATOM 579 O GLN A 37 1.617 -6.021 3.919 1.00 0.00 O ATOM 580 CB GLN A 37 0.728 -6.554 7.041 1.00 0.00 C ATOM 581 CG GLN A 37 -0.063 -7.677 7.688 1.00 0.00 C ATOM 582 CD GLN A 37 -1.235 -7.170 8.505 1.00 0.00 C ATOM 583 OE1 GLN A 37 -1.407 -5.962 8.681 1.00 0.00 O ATOM 584 NE2 GLN A 37 -2.049 -8.090 9.009 1.00 0.00 N ATOM 0 H GLN A 37 2.869 -5.252 6.366 1.00 0.00 H new ATOM 0 HA GLN A 37 2.052 -8.083 6.311 1.00 0.00 H new ATOM 0 HB2 GLN A 37 1.188 -5.948 7.822 1.00 0.00 H new ATOM 0 HB3 GLN A 37 0.042 -5.905 6.497 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -0.429 -8.351 6.914 1.00 0.00 H new ATOM 0 HG3 GLN A 37 0.598 -8.259 8.330 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -1.869 -9.079 8.838 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -2.855 -7.807 9.567 1.00 0.00 H new ATOM 593 N LYS A 38 0.552 -7.979 4.237 1.00 0.00 N ATOM 594 CA LYS A 38 0.009 -8.032 2.887 1.00 0.00 C ATOM 595 C LYS A 38 -1.483 -7.718 2.883 1.00 0.00 C ATOM 596 O LYS A 38 -2.177 -7.933 3.879 1.00 0.00 O ATOM 597 CB LYS A 38 0.249 -9.414 2.283 1.00 0.00 C ATOM 598 CG LYS A 38 1.393 -10.173 2.937 1.00 0.00 C ATOM 599 CD LYS A 38 2.283 -10.837 1.898 1.00 0.00 C ATOM 600 CE LYS A 38 1.795 -12.238 1.563 1.00 0.00 C ATOM 601 NZ LYS A 38 1.685 -12.449 0.093 1.00 0.00 N ATOM 0 H LYS A 38 0.296 -8.772 4.825 1.00 0.00 H new ATOM 0 HA LYS A 38 0.519 -7.279 2.286 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -0.664 -10.003 2.370 1.00 0.00 H new ATOM 0 HB3 LYS A 38 0.458 -9.305 1.219 1.00 0.00 H new ATOM 0 HG2 LYS A 38 1.987 -9.488 3.543 1.00 0.00 H new ATOM 0 HG3 LYS A 38 0.992 -10.929 3.611 1.00 0.00 H new ATOM 0 HD2 LYS A 38 2.302 -10.231 0.992 1.00 0.00 H new ATOM 0 HD3 LYS A 38 3.306 -10.886 2.271 1.00 0.00 H new ATOM 0 HE2 LYS A 38 2.481 -12.972 1.985 1.00 0.00 H new ATOM 0 HE3 LYS A 38 0.823 -12.405 2.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 1.350 -13.415 -0.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 1.011 -11.765 -0.306 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 2.617 -12.314 -0.348 1.00 0.00 H new ATOM 615 N CYS A 39 -1.971 -7.209 1.756 1.00 0.00 N ATOM 616 CA CYS A 39 -3.382 -6.867 1.619 1.00 0.00 C ATOM 617 C CYS A 39 -4.045 -7.713 0.540 1.00 0.00 C ATOM 618 O CYS A 39 -3.796 -7.531 -0.652 1.00 0.00 O ATOM 619 CB CYS A 39 -3.536 -5.385 1.283 1.00 0.00 C ATOM 620 SG CYS A 39 -5.255 -4.864 0.980 1.00 0.00 S ATOM 0 H CYS A 39 -1.410 -7.024 0.924 1.00 0.00 H new ATOM 0 HA CYS A 39 -3.874 -7.072 2.570 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -3.128 -4.794 2.103 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -2.939 -5.160 0.399 1.00 0.00 H new ATOM 625 N CYS A 40 -4.887 -8.642 0.970 1.00 0.00 N ATOM 626 CA CYS A 40 -5.587 -9.526 0.057 1.00 0.00 C ATOM 627 C CYS A 40 -7.016 -9.050 -0.179 1.00 0.00 C ATOM 628 O CYS A 40 -7.494 -8.133 0.490 1.00 0.00 O ATOM 629 CB CYS A 40 -5.593 -10.940 0.629 1.00 0.00 C ATOM 630 SG CYS A 40 -5.020 -11.044 2.357 1.00 0.00 S ATOM 0 H CYS A 40 -5.101 -8.801 1.954 1.00 0.00 H new ATOM 0 HA CYS A 40 -5.069 -9.520 -0.902 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -6.605 -11.341 0.568 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -4.960 -11.575 0.008 1.00 0.00 H new ATOM 635 N GLU A 41 -7.696 -9.677 -1.135 1.00 0.00 N ATOM 636 CA GLU A 41 -9.071 -9.319 -1.458 1.00 0.00 C ATOM 637 C GLU A 41 -9.954 -9.376 -0.216 1.00 0.00 C ATOM 638 O GLU A 41 -10.419 -8.348 0.277 1.00 0.00 O ATOM 639 CB GLU A 41 -9.624 -10.254 -2.535 1.00 0.00 C ATOM 640 CG GLU A 41 -10.088 -9.533 -3.791 1.00 0.00 C ATOM 641 CD GLU A 41 -11.488 -8.967 -3.656 1.00 0.00 C ATOM 642 OE1 GLU A 41 -11.971 -8.842 -2.511 1.00 0.00 O ATOM 643 OE2 GLU A 41 -12.102 -8.649 -4.696 1.00 0.00 O ATOM 0 H GLU A 41 -7.315 -10.436 -1.699 1.00 0.00 H new ATOM 0 HA GLU A 41 -9.075 -8.297 -1.837 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -8.855 -10.978 -2.805 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -10.460 -10.817 -2.120 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -9.394 -8.724 -4.018 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -10.059 -10.224 -4.633 1.00 0.00 H new ATOM 650 N TYR A 42 -10.177 -10.586 0.288 1.00 0.00 N ATOM 651 CA TYR A 42 -11.002 -10.778 1.475 1.00 0.00 C ATOM 652 C TYR A 42 -10.272 -11.627 2.511 1.00 0.00 C ATOM 653 O TYR A 42 -10.845 -12.645 2.949 1.00 0.00 O ATOM 654 CB TYR A 42 -12.326 -11.438 1.099 1.00 0.00 C ATOM 655 CG TYR A 42 -13.124 -11.918 2.292 1.00 0.00 C ATOM 656 CD1 TYR A 42 -13.290 -11.109 3.409 1.00 0.00 C ATOM 657 CD2 TYR A 42 -13.707 -13.178 2.300 1.00 0.00 C ATOM 658 CE1 TYR A 42 -14.017 -11.543 4.502 1.00 0.00 C ATOM 659 CE2 TYR A 42 -14.435 -13.618 3.388 1.00 0.00 C ATOM 660 CZ TYR A 42 -14.587 -12.798 4.485 1.00 0.00 C ATOM 661 OH TYR A 42 -15.313 -13.233 5.571 1.00 0.00 O ATOM 662 OXT TYR A 42 -9.134 -11.265 2.878 1.00 0.00 O ATOM 0 H TYR A 42 -9.798 -11.447 -0.107 1.00 0.00 H new ATOM 0 HA TYR A 42 -11.204 -9.799 1.910 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -12.928 -10.728 0.532 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -12.127 -12.284 0.441 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -12.844 -10.125 3.424 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -13.589 -13.824 1.442 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -14.138 -10.903 5.364 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -14.883 -14.601 3.379 1.00 0.00 H new ATOM 0 HH TYR A 42 -15.648 -14.138 5.399 1.00 0.00 H new TER 672 TYR A 42