USER MOD reduce.3.24.130724 H: found=0, std=0, add=319, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 319 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 19 LYS NZ :NH3+ -175:sc= -2.32! (180deg=-2.41!) USER MOD Set 1.2: A 36 ASN : amide:sc= -3.1! K(o=-5.4!,f=-0.66) USER MOD Set 2.1: A 7 GLN : amide:sc= -5.62! K(o=-14!,f=-9.7) USER MOD Set 2.2: A 12 HIS : no HE2:sc= -8.06! C(o=-14!,f=-18!) USER MOD Single : A 1 ILE N :NH3+ -124:sc= -1.2 (180deg=-3.88!) 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 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -0.0451 X(o=-0.045,f=-0.3) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl -110:sc= -0.383 (180deg=-4.28!) USER MOD Single : A 30 THR OG1 : rot 45:sc= -0.882! USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= -1.81 K(o=-1.8,f=0) USER MOD Single : A 37 GLN : amide:sc= -6.09! C(o=-6.1!,f=-3.8!) 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 1.622 13.580 -11.198 1.00 0.00 N ATOM 2 CA ILE A 1 1.004 12.549 -10.325 1.00 0.00 C ATOM 3 C ILE A 1 2.021 11.979 -9.345 1.00 0.00 C ATOM 4 O ILE A 1 3.220 12.238 -9.457 1.00 0.00 O ATOM 5 CB ILE A 1 0.410 11.396 -11.155 1.00 0.00 C ATOM 6 CG1 ILE A 1 -0.966 11.781 -11.698 1.00 0.00 C ATOM 7 CG2 ILE A 1 0.320 10.130 -10.316 1.00 0.00 C ATOM 8 CD1 ILE A 1 -0.922 12.896 -12.720 1.00 0.00 C ATOM 0 H1 ILE A 1 1.089 14.469 -11.116 1.00 0.00 H new ATOM 0 H2 ILE A 1 2.607 13.739 -10.904 1.00 0.00 H new ATOM 0 H3 ILE A 1 1.604 13.255 -12.186 1.00 0.00 H new ATOM 0 HA ILE A 1 0.204 13.041 -9.771 1.00 0.00 H new ATOM 0 HB ILE A 1 1.070 11.202 -12.001 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -1.428 10.903 -12.150 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -1.603 12.085 -10.868 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -0.102 9.324 -10.917 1.00 0.00 H new ATOM 0 HG22 ILE A 1 1.316 9.846 -9.977 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -0.319 10.311 -9.452 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -1.933 13.117 -13.062 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -0.489 13.788 -12.267 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -0.312 12.588 -13.569 1.00 0.00 H new ATOM 22 N MET A 2 1.536 11.204 -8.381 1.00 0.00 N ATOM 23 CA MET A 2 2.403 10.598 -7.378 1.00 0.00 C ATOM 24 C MET A 2 3.435 9.683 -8.030 1.00 0.00 C ATOM 25 O MET A 2 3.207 9.147 -9.115 1.00 0.00 O ATOM 26 CB MET A 2 1.573 9.809 -6.366 1.00 0.00 C ATOM 27 CG MET A 2 0.367 10.571 -5.839 1.00 0.00 C ATOM 28 SD MET A 2 0.209 10.463 -4.046 1.00 0.00 S ATOM 29 CE MET A 2 -1.567 10.584 -3.855 1.00 0.00 C ATOM 0 H MET A 2 0.547 10.981 -8.273 1.00 0.00 H new ATOM 0 HA MET A 2 2.931 11.399 -6.860 1.00 0.00 H new ATOM 0 HB2 MET A 2 1.232 8.884 -6.831 1.00 0.00 H new ATOM 0 HB3 MET A 2 2.210 9.528 -5.527 1.00 0.00 H new ATOM 0 HG2 MET A 2 0.448 11.618 -6.131 1.00 0.00 H new ATOM 0 HG3 MET A 2 -0.538 10.179 -6.304 1.00 0.00 H new ATOM 0 HE1 MET A 2 -1.823 10.533 -2.797 1.00 0.00 H new ATOM 0 HE2 MET A 2 -1.913 11.532 -4.267 1.00 0.00 H new ATOM 0 HE3 MET A 2 -2.047 9.761 -4.385 1.00 0.00 H new ATOM 39 N PHE A 3 4.571 9.510 -7.361 1.00 0.00 N ATOM 40 CA PHE A 3 5.637 8.659 -7.874 1.00 0.00 C ATOM 41 C PHE A 3 5.469 7.223 -7.386 1.00 0.00 C ATOM 42 O PHE A 3 6.006 6.288 -7.977 1.00 0.00 O ATOM 43 CB PHE A 3 7.000 9.200 -7.436 1.00 0.00 C ATOM 44 CG PHE A 3 6.907 10.371 -6.503 1.00 0.00 C ATOM 45 CD1 PHE A 3 6.735 11.655 -6.994 1.00 0.00 C ATOM 46 CD2 PHE A 3 6.993 10.189 -5.132 1.00 0.00 C ATOM 47 CE1 PHE A 3 6.648 12.735 -6.138 1.00 0.00 C ATOM 48 CE2 PHE A 3 6.907 11.266 -4.269 1.00 0.00 C ATOM 49 CZ PHE A 3 6.734 12.541 -4.772 1.00 0.00 C ATOM 0 H PHE A 3 4.776 9.948 -6.463 1.00 0.00 H new ATOM 0 HA PHE A 3 5.581 8.663 -8.963 1.00 0.00 H new ATOM 0 HB2 PHE A 3 7.560 8.401 -6.949 1.00 0.00 H new ATOM 0 HB3 PHE A 3 7.567 9.494 -8.320 1.00 0.00 H new ATOM 0 HD1 PHE A 3 6.668 11.813 -8.060 1.00 0.00 H new ATOM 0 HD2 PHE A 3 7.129 9.195 -4.733 1.00 0.00 H new ATOM 0 HE1 PHE A 3 6.513 13.730 -6.535 1.00 0.00 H new ATOM 0 HE2 PHE A 3 6.975 11.111 -3.202 1.00 0.00 H new ATOM 0 HZ PHE A 3 6.666 13.384 -4.100 1.00 0.00 H new ATOM 59 N PHE A 4 4.717 7.060 -6.303 1.00 0.00 N ATOM 60 CA PHE A 4 4.471 5.742 -5.731 1.00 0.00 C ATOM 61 C PHE A 4 3.347 5.800 -4.701 1.00 0.00 C ATOM 62 O PHE A 4 2.270 6.328 -4.976 1.00 0.00 O ATOM 63 CB PHE A 4 5.747 5.200 -5.082 1.00 0.00 C ATOM 64 CG PHE A 4 5.860 3.703 -5.134 1.00 0.00 C ATOM 65 CD1 PHE A 4 4.777 2.900 -4.814 1.00 0.00 C ATOM 66 CD2 PHE A 4 7.051 3.099 -5.505 1.00 0.00 C ATOM 67 CE1 PHE A 4 4.879 1.523 -4.863 1.00 0.00 C ATOM 68 CE2 PHE A 4 7.160 1.721 -5.554 1.00 0.00 C ATOM 69 CZ PHE A 4 6.072 0.932 -5.234 1.00 0.00 C ATOM 0 H PHE A 4 4.266 7.826 -5.803 1.00 0.00 H new ATOM 0 HA PHE A 4 4.168 5.072 -6.536 1.00 0.00 H new ATOM 0 HB2 PHE A 4 6.612 5.639 -5.579 1.00 0.00 H new ATOM 0 HB3 PHE A 4 5.780 5.522 -4.041 1.00 0.00 H new ATOM 0 HD1 PHE A 4 3.842 3.356 -4.523 1.00 0.00 H new ATOM 0 HD2 PHE A 4 7.904 3.711 -5.759 1.00 0.00 H new ATOM 0 HE1 PHE A 4 4.027 0.909 -4.612 1.00 0.00 H new ATOM 0 HE2 PHE A 4 8.094 1.262 -5.842 1.00 0.00 H new ATOM 0 HZ PHE A 4 6.154 -0.144 -5.274 1.00 0.00 H new ATOM 79 N GLU A 5 3.608 5.261 -3.515 1.00 0.00 N ATOM 80 CA GLU A 5 2.619 5.257 -2.446 1.00 0.00 C ATOM 81 C GLU A 5 1.398 4.424 -2.830 1.00 0.00 C ATOM 82 O GLU A 5 0.599 4.830 -3.673 1.00 0.00 O ATOM 83 CB GLU A 5 2.191 6.688 -2.118 1.00 0.00 C ATOM 84 CG GLU A 5 1.041 6.768 -1.127 1.00 0.00 C ATOM 85 CD GLU A 5 0.919 8.137 -0.486 1.00 0.00 C ATOM 86 OE1 GLU A 5 1.719 8.439 0.424 1.00 0.00 O ATOM 87 OE2 GLU A 5 0.024 8.907 -0.895 1.00 0.00 O ATOM 0 H GLU A 5 4.496 4.822 -3.271 1.00 0.00 H new ATOM 0 HA GLU A 5 3.077 4.808 -1.565 1.00 0.00 H new ATOM 0 HB2 GLU A 5 3.046 7.230 -1.714 1.00 0.00 H new ATOM 0 HB3 GLU A 5 1.901 7.192 -3.040 1.00 0.00 H new ATOM 0 HG2 GLU A 5 0.109 6.525 -1.637 1.00 0.00 H new ATOM 0 HG3 GLU A 5 1.183 6.018 -0.349 1.00 0.00 H new ATOM 94 N MET A 6 1.261 3.262 -2.201 1.00 0.00 N ATOM 95 CA MET A 6 0.136 2.375 -2.473 1.00 0.00 C ATOM 96 C MET A 6 -1.160 2.965 -1.927 1.00 0.00 C ATOM 97 O MET A 6 -1.217 4.143 -1.578 1.00 0.00 O ATOM 98 CB MET A 6 0.383 0.997 -1.857 1.00 0.00 C ATOM 99 CG MET A 6 0.859 -0.040 -2.859 1.00 0.00 C ATOM 100 SD MET A 6 0.672 -1.730 -2.254 1.00 0.00 S ATOM 101 CE MET A 6 0.942 -2.661 -3.759 1.00 0.00 C ATOM 0 H MET A 6 1.914 2.913 -1.500 1.00 0.00 H new ATOM 0 HA MET A 6 0.041 2.268 -3.554 1.00 0.00 H new ATOM 0 HB2 MET A 6 1.124 1.091 -1.063 1.00 0.00 H new ATOM 0 HB3 MET A 6 -0.538 0.645 -1.393 1.00 0.00 H new ATOM 0 HG2 MET A 6 0.299 0.073 -3.787 1.00 0.00 H new ATOM 0 HG3 MET A 6 1.907 0.143 -3.095 1.00 0.00 H new ATOM 0 HE1 MET A 6 0.859 -3.727 -3.547 1.00 0.00 H new ATOM 0 HE2 MET A 6 0.195 -2.379 -4.501 1.00 0.00 H new ATOM 0 HE3 MET A 6 1.938 -2.445 -4.147 1.00 0.00 H new ATOM 111 N GLN A 7 -2.198 2.139 -1.854 1.00 0.00 N ATOM 112 CA GLN A 7 -3.491 2.583 -1.348 1.00 0.00 C ATOM 113 C GLN A 7 -3.875 1.815 -0.089 1.00 0.00 C ATOM 114 O GLN A 7 -3.886 0.583 -0.080 1.00 0.00 O ATOM 115 CB GLN A 7 -4.568 2.406 -2.419 1.00 0.00 C ATOM 116 CG GLN A 7 -4.272 3.155 -3.708 1.00 0.00 C ATOM 117 CD GLN A 7 -5.366 2.988 -4.744 1.00 0.00 C ATOM 118 OE1 GLN A 7 -6.147 3.908 -4.993 1.00 0.00 O ATOM 119 NE2 GLN A 7 -5.428 1.812 -5.357 1.00 0.00 N ATOM 0 H GLN A 7 -2.169 1.160 -2.138 1.00 0.00 H new ATOM 0 HA GLN A 7 -3.412 3.640 -1.095 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -4.676 1.345 -2.642 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -5.524 2.747 -2.021 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -4.145 4.215 -3.487 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -3.328 2.800 -4.121 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -4.761 1.078 -5.120 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -6.143 1.643 -6.065 1.00 0.00 H new ATOM 128 N ALA A 8 -4.190 2.550 0.974 1.00 0.00 N ATOM 129 CA ALA A 8 -4.574 1.938 2.240 1.00 0.00 C ATOM 130 C ALA A 8 -5.503 0.752 2.017 1.00 0.00 C ATOM 131 O ALA A 8 -6.550 0.879 1.385 1.00 0.00 O ATOM 132 CB ALA A 8 -5.239 2.969 3.142 1.00 0.00 C ATOM 0 H ALA A 8 -4.187 3.570 0.983 1.00 0.00 H new ATOM 0 HA ALA A 8 -3.671 1.571 2.727 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.521 2.500 4.084 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -4.543 3.785 3.337 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -6.130 3.361 2.651 1.00 0.00 H new ATOM 138 N CYS A 9 -5.110 -0.404 2.543 1.00 0.00 N ATOM 139 CA CYS A 9 -5.907 -1.618 2.404 1.00 0.00 C ATOM 140 C CYS A 9 -7.387 -1.323 2.622 1.00 0.00 C ATOM 141 O CYS A 9 -8.253 -2.003 2.072 1.00 0.00 O ATOM 142 CB CYS A 9 -5.438 -2.677 3.401 1.00 0.00 C ATOM 143 SG CYS A 9 -5.946 -4.375 2.978 1.00 0.00 S ATOM 0 H CYS A 9 -4.245 -0.526 3.069 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.773 -1.997 1.391 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.351 -2.641 3.468 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.827 -2.428 4.388 1.00 0.00 H new ATOM 148 N TRP A 10 -7.669 -0.305 3.428 1.00 0.00 N ATOM 149 CA TRP A 10 -9.044 0.081 3.719 1.00 0.00 C ATOM 150 C TRP A 10 -9.669 0.801 2.530 1.00 0.00 C ATOM 151 O TRP A 10 -10.841 0.594 2.212 1.00 0.00 O ATOM 152 CB TRP A 10 -9.085 0.986 4.950 1.00 0.00 C ATOM 153 CG TRP A 10 -7.730 1.410 5.418 1.00 0.00 C ATOM 154 CD1 TRP A 10 -6.773 0.635 6.006 1.00 0.00 C ATOM 155 CD2 TRP A 10 -7.188 2.722 5.334 1.00 0.00 C ATOM 156 NE1 TRP A 10 -5.661 1.396 6.290 1.00 0.00 N ATOM 157 CE2 TRP A 10 -5.896 2.685 5.886 1.00 0.00 C ATOM 158 CE3 TRP A 10 -7.677 3.927 4.839 1.00 0.00 C ATOM 159 CZ2 TRP A 10 -5.085 3.815 5.955 1.00 0.00 C ATOM 160 CZ3 TRP A 10 -6.877 5.050 4.908 1.00 0.00 C ATOM 161 CH2 TRP A 10 -5.591 4.988 5.461 1.00 0.00 C ATOM 0 H TRP A 10 -6.963 0.267 3.891 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.618 -0.825 3.917 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -9.676 1.872 4.721 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -9.594 0.463 5.760 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -6.873 -0.419 6.217 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -4.805 1.057 6.728 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -8.666 3.983 4.408 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -4.094 3.768 6.382 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -7.248 5.991 4.530 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.987 5.883 5.498 1.00 0.00 H new ATOM 172 N SER A 11 -8.881 1.650 1.882 1.00 0.00 N ATOM 173 CA SER A 11 -9.354 2.407 0.729 1.00 0.00 C ATOM 174 C SER A 11 -10.110 1.507 -0.244 1.00 0.00 C ATOM 175 O SER A 11 -10.971 1.972 -0.993 1.00 0.00 O ATOM 176 CB SER A 11 -8.179 3.075 0.011 1.00 0.00 C ATOM 177 OG SER A 11 -8.283 4.486 0.070 1.00 0.00 O ATOM 0 H SER A 11 -7.910 1.832 2.136 1.00 0.00 H new ATOM 0 HA SER A 11 -10.036 3.176 1.091 1.00 0.00 H new ATOM 0 HB2 SER A 11 -7.241 2.757 0.467 1.00 0.00 H new ATOM 0 HB3 SER A 11 -8.153 2.752 -1.030 1.00 0.00 H new ATOM 0 HG SER A 11 -7.520 4.890 -0.394 1.00 0.00 H new ATOM 183 N HIS A 12 -9.780 0.219 -0.235 1.00 0.00 N ATOM 184 CA HIS A 12 -10.425 -0.742 -1.120 1.00 0.00 C ATOM 185 C HIS A 12 -11.152 -1.821 -0.324 1.00 0.00 C ATOM 186 O HIS A 12 -11.673 -2.781 -0.894 1.00 0.00 O ATOM 187 CB HIS A 12 -9.386 -1.383 -2.039 1.00 0.00 C ATOM 188 CG HIS A 12 -8.511 -0.388 -2.737 1.00 0.00 C ATOM 189 ND1 HIS A 12 -8.857 0.214 -3.927 1.00 0.00 N ATOM 190 CD2 HIS A 12 -7.297 0.111 -2.404 1.00 0.00 C ATOM 191 CE1 HIS A 12 -7.895 1.041 -4.297 1.00 0.00 C ATOM 192 NE2 HIS A 12 -6.938 0.997 -3.388 1.00 0.00 N ATOM 0 H HIS A 12 -9.069 -0.182 0.376 1.00 0.00 H new ATOM 0 HA HIS A 12 -11.161 -0.209 -1.722 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -8.761 -2.057 -1.453 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -9.898 -1.991 -2.785 1.00 0.00 H new ATOM 0 HD1 HIS A 12 -9.721 0.047 -4.442 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -6.719 -0.141 -1.527 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -7.892 1.649 -5.190 1.00 0.00 H new ATOM 201 N SER A 13 -11.187 -1.659 0.994 1.00 0.00 N ATOM 202 CA SER A 13 -11.853 -2.621 1.864 1.00 0.00 C ATOM 203 C SER A 13 -11.239 -4.009 1.716 1.00 0.00 C ATOM 204 O SER A 13 -11.797 -4.875 1.044 1.00 0.00 O ATOM 205 CB SER A 13 -13.349 -2.677 1.548 1.00 0.00 C ATOM 206 OG SER A 13 -14.123 -2.708 2.736 1.00 0.00 O ATOM 0 H SER A 13 -10.762 -0.871 1.483 1.00 0.00 H new ATOM 0 HA SER A 13 -11.718 -2.292 2.894 1.00 0.00 H new ATOM 0 HB2 SER A 13 -13.630 -1.810 0.950 1.00 0.00 H new ATOM 0 HB3 SER A 13 -13.564 -3.561 0.948 1.00 0.00 H new ATOM 0 HG SER A 13 -15.075 -2.742 2.505 1.00 0.00 H new ATOM 212 N GLY A 14 -10.085 -4.211 2.345 1.00 0.00 N ATOM 213 CA GLY A 14 -9.412 -5.494 2.267 1.00 0.00 C ATOM 214 C GLY A 14 -8.959 -5.997 3.624 1.00 0.00 C ATOM 215 O GLY A 14 -9.559 -5.666 4.647 1.00 0.00 O ATOM 0 H GLY A 14 -9.604 -3.509 2.907 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -10.083 -6.226 1.818 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -8.548 -5.408 1.608 1.00 0.00 H new ATOM 219 N VAL A 15 -7.898 -6.796 3.632 1.00 0.00 N ATOM 220 CA VAL A 15 -7.367 -7.346 4.876 1.00 0.00 C ATOM 221 C VAL A 15 -5.842 -7.314 4.887 1.00 0.00 C ATOM 222 O VAL A 15 -5.205 -7.295 3.835 1.00 0.00 O ATOM 223 CB VAL A 15 -7.840 -8.796 5.096 1.00 0.00 C ATOM 224 CG1 VAL A 15 -7.938 -9.107 6.581 1.00 0.00 C ATOM 225 CG2 VAL A 15 -9.172 -9.035 4.403 1.00 0.00 C ATOM 0 H VAL A 15 -7.389 -7.077 2.794 1.00 0.00 H new ATOM 0 HA VAL A 15 -7.746 -6.720 5.684 1.00 0.00 H new ATOM 0 HB VAL A 15 -7.104 -9.469 4.657 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -8.274 -10.135 6.716 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -6.960 -8.981 7.045 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -8.651 -8.428 7.049 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -9.489 -10.064 4.570 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -9.920 -8.354 4.809 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -9.062 -8.858 3.333 1.00 0.00 H new ATOM 235 N CYS A 16 -5.264 -7.307 6.085 1.00 0.00 N ATOM 236 CA CYS A 16 -3.815 -7.278 6.236 1.00 0.00 C ATOM 237 C CYS A 16 -3.323 -8.503 6.997 1.00 0.00 C ATOM 238 O CYS A 16 -3.523 -8.618 8.207 1.00 0.00 O ATOM 239 CB CYS A 16 -3.385 -6.006 6.967 1.00 0.00 C ATOM 240 SG CYS A 16 -1.733 -6.110 7.729 1.00 0.00 S ATOM 0 H CYS A 16 -5.779 -7.321 6.965 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.371 -7.287 5.241 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.397 -5.173 6.264 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.117 -5.780 7.742 1.00 0.00 H new ATOM 245 N ARG A 17 -2.677 -9.414 6.282 1.00 0.00 N ATOM 246 CA ARG A 17 -2.153 -10.632 6.888 1.00 0.00 C ATOM 247 C ARG A 17 -0.659 -10.776 6.618 1.00 0.00 C ATOM 248 O ARG A 17 -0.152 -10.293 5.605 1.00 0.00 O ATOM 249 CB ARG A 17 -2.900 -11.856 6.357 1.00 0.00 C ATOM 250 CG ARG A 17 -3.750 -11.565 5.133 1.00 0.00 C ATOM 251 CD ARG A 17 -5.145 -12.150 5.273 1.00 0.00 C ATOM 252 NE ARG A 17 -5.880 -11.554 6.384 1.00 0.00 N ATOM 253 CZ ARG A 17 -7.056 -12.001 6.814 1.00 0.00 C ATOM 254 NH1 ARG A 17 -7.626 -13.042 6.227 1.00 0.00 N ATOM 255 NH2 ARG A 17 -7.663 -11.404 7.833 1.00 0.00 N ATOM 0 H ARG A 17 -2.503 -9.333 5.280 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.304 -10.564 7.965 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -2.177 -12.634 6.111 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -3.538 -12.253 7.147 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -3.819 -10.487 4.985 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -3.268 -11.978 4.247 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.698 -11.993 4.347 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -5.073 -13.227 5.423 1.00 0.00 H new ATOM 0 HE ARG A 17 -5.468 -10.749 6.857 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -7.163 -13.502 5.444 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -8.528 -13.383 6.558 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -7.227 -10.601 8.287 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.565 -11.748 8.162 1.00 0.00 H new ATOM 269 N ASP A 18 0.042 -11.442 7.529 1.00 0.00 N ATOM 270 CA ASP A 18 1.475 -11.651 7.390 1.00 0.00 C ATOM 271 C ASP A 18 1.864 -11.791 5.924 1.00 0.00 C ATOM 272 O ASP A 18 1.156 -12.423 5.141 1.00 0.00 O ATOM 273 CB ASP A 18 1.908 -12.896 8.167 1.00 0.00 C ATOM 274 CG ASP A 18 2.185 -12.599 9.628 1.00 0.00 C ATOM 275 OD1 ASP A 18 1.332 -11.953 10.274 1.00 0.00 O ATOM 276 OD2 ASP A 18 3.252 -13.013 10.126 1.00 0.00 O ATOM 0 H ASP A 18 -0.362 -11.847 8.374 1.00 0.00 H new ATOM 0 HA ASP A 18 1.986 -10.780 7.801 1.00 0.00 H new ATOM 0 HB2 ASP A 18 1.129 -13.655 8.095 1.00 0.00 H new ATOM 0 HB3 ASP A 18 2.804 -13.314 7.708 1.00 0.00 H new ATOM 281 N LYS A 19 2.995 -11.201 5.564 1.00 0.00 N ATOM 282 CA LYS A 19 3.483 -11.262 4.192 1.00 0.00 C ATOM 283 C LYS A 19 3.705 -12.709 3.762 1.00 0.00 C ATOM 284 O LYS A 19 4.256 -12.974 2.694 1.00 0.00 O ATOM 285 CB LYS A 19 4.785 -10.469 4.055 1.00 0.00 C ATOM 286 CG LYS A 19 5.976 -11.133 4.722 1.00 0.00 C ATOM 287 CD LYS A 19 5.596 -11.748 6.059 1.00 0.00 C ATOM 288 CE LYS A 19 6.385 -11.130 7.202 1.00 0.00 C ATOM 289 NZ LYS A 19 7.734 -10.678 6.763 1.00 0.00 N ATOM 0 H LYS A 19 3.592 -10.675 6.202 1.00 0.00 H new ATOM 0 HA LYS A 19 2.729 -10.819 3.542 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.004 -10.328 2.997 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.644 -9.478 4.486 1.00 0.00 H new ATOM 0 HG2 LYS A 19 6.377 -11.906 4.066 1.00 0.00 H new ATOM 0 HG3 LYS A 19 6.767 -10.398 4.870 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.529 -11.608 6.235 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.776 -12.823 6.031 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.833 -10.283 7.609 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.490 -11.858 8.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 8.272 -10.341 7.587 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 8.239 -11.472 6.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 7.634 -9.905 6.074 1.00 0.00 H new ATOM 303 N SER A 20 3.267 -13.639 4.603 1.00 0.00 N ATOM 304 CA SER A 20 3.412 -15.062 4.319 1.00 0.00 C ATOM 305 C SER A 20 2.089 -15.791 4.525 1.00 0.00 C ATOM 306 O SER A 20 2.026 -17.019 4.457 1.00 0.00 O ATOM 307 CB SER A 20 4.491 -15.674 5.211 1.00 0.00 C ATOM 308 OG SER A 20 5.161 -16.734 4.550 1.00 0.00 O ATOM 0 H SER A 20 2.807 -13.432 5.490 1.00 0.00 H new ATOM 0 HA SER A 20 3.710 -15.173 3.276 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.211 -14.906 5.495 1.00 0.00 H new ATOM 0 HB3 SER A 20 4.039 -16.044 6.132 1.00 0.00 H new ATOM 0 HG SER A 20 5.847 -17.107 5.142 1.00 0.00 H new ATOM 314 N GLU A 21 1.033 -15.025 4.782 1.00 0.00 N ATOM 315 CA GLU A 21 -0.285 -15.584 5.002 1.00 0.00 C ATOM 316 C GLU A 21 -0.637 -16.596 3.929 1.00 0.00 C ATOM 317 O GLU A 21 -0.231 -16.476 2.773 1.00 0.00 O ATOM 318 CB GLU A 21 -1.332 -14.474 5.038 1.00 0.00 C ATOM 319 CG GLU A 21 -2.575 -14.836 5.831 1.00 0.00 C ATOM 320 CD GLU A 21 -3.823 -14.875 4.973 1.00 0.00 C ATOM 321 OE1 GLU A 21 -3.970 -13.996 4.099 1.00 0.00 O ATOM 322 OE2 GLU A 21 -4.656 -15.783 5.178 1.00 0.00 O ATOM 0 H GLU A 21 1.072 -14.008 4.842 1.00 0.00 H new ATOM 0 HA GLU A 21 -0.276 -16.097 5.964 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -0.885 -13.578 5.469 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -1.622 -14.226 4.017 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -2.431 -15.809 6.301 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -2.713 -14.112 6.634 1.00 0.00 H new ATOM 329 N ARG A 22 -1.393 -17.593 4.337 1.00 0.00 N ATOM 330 CA ARG A 22 -1.824 -18.656 3.446 1.00 0.00 C ATOM 331 C ARG A 22 -3.162 -18.322 2.794 1.00 0.00 C ATOM 332 O ARG A 22 -3.583 -18.982 1.844 1.00 0.00 O ATOM 333 CB ARG A 22 -1.939 -19.962 4.228 1.00 0.00 C ATOM 334 CG ARG A 22 -0.750 -20.887 4.039 1.00 0.00 C ATOM 335 CD ARG A 22 -1.183 -22.258 3.547 1.00 0.00 C ATOM 336 NE ARG A 22 -1.847 -23.030 4.594 1.00 0.00 N ATOM 337 CZ ARG A 22 -1.308 -24.094 5.179 1.00 0.00 C ATOM 338 NH1 ARG A 22 -0.102 -24.511 4.819 1.00 0.00 N ATOM 339 NH2 ARG A 22 -1.974 -24.742 6.125 1.00 0.00 N ATOM 0 H ARG A 22 -1.728 -17.692 5.295 1.00 0.00 H new ATOM 0 HA ARG A 22 -1.082 -18.764 2.655 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -2.046 -19.733 5.288 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.846 -20.482 3.920 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -0.055 -20.446 3.325 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -0.215 -20.990 4.983 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.858 -22.142 2.699 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.312 -22.807 3.189 1.00 0.00 H new ATOM 0 HE ARG A 22 -2.777 -22.736 4.893 1.00 0.00 H new ATOM 0 HH11 ARG A 22 0.413 -24.015 4.092 1.00 0.00 H new ATOM 0 HH12 ARG A 22 0.311 -25.328 5.269 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -2.902 -24.424 6.405 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -1.558 -25.559 6.573 1.00 0.00 H new ATOM 353 N ASN A 23 -3.825 -17.294 3.311 1.00 0.00 N ATOM 354 CA ASN A 23 -5.116 -16.874 2.779 1.00 0.00 C ATOM 355 C ASN A 23 -5.163 -15.361 2.583 1.00 0.00 C ATOM 356 O ASN A 23 -6.016 -14.679 3.148 1.00 0.00 O ATOM 357 CB ASN A 23 -6.244 -17.314 3.716 1.00 0.00 C ATOM 358 CG ASN A 23 -7.439 -17.864 2.964 1.00 0.00 C ATOM 359 OD1 ASN A 23 -7.294 -18.692 2.065 1.00 0.00 O ATOM 360 ND2 ASN A 23 -8.630 -17.404 3.329 1.00 0.00 N ATOM 0 H ASN A 23 -3.490 -16.737 4.097 1.00 0.00 H new ATOM 0 HA ASN A 23 -5.251 -17.350 1.808 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -5.868 -18.074 4.401 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -6.560 -16.466 4.323 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -9.471 -17.737 2.858 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -8.703 -16.718 4.080 1.00 0.00 H new ATOM 367 N CYS A 24 -4.238 -14.846 1.779 1.00 0.00 N ATOM 368 CA CYS A 24 -4.176 -13.414 1.507 1.00 0.00 C ATOM 369 C CYS A 24 -4.293 -13.139 0.013 1.00 0.00 C ATOM 370 O CYS A 24 -3.299 -13.161 -0.713 1.00 0.00 O ATOM 371 CB CYS A 24 -2.867 -12.830 2.044 1.00 0.00 C ATOM 372 SG CYS A 24 -2.969 -11.066 2.490 1.00 0.00 S ATOM 0 H CYS A 24 -3.523 -15.397 1.305 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.015 -12.936 2.012 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.561 -13.399 2.922 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.088 -12.960 1.292 1.00 0.00 H new ATOM 377 N LYS A 25 -5.514 -12.882 -0.441 1.00 0.00 N ATOM 378 CA LYS A 25 -5.763 -12.602 -1.851 1.00 0.00 C ATOM 379 C LYS A 25 -4.959 -11.392 -2.313 1.00 0.00 C ATOM 380 O LYS A 25 -5.336 -10.248 -2.064 1.00 0.00 O ATOM 381 CB LYS A 25 -7.255 -12.360 -2.089 1.00 0.00 C ATOM 382 CG LYS A 25 -7.976 -13.554 -2.692 1.00 0.00 C ATOM 383 CD LYS A 25 -8.726 -14.347 -1.633 1.00 0.00 C ATOM 384 CE LYS A 25 -8.622 -15.842 -1.877 1.00 0.00 C ATOM 385 NZ LYS A 25 -9.874 -16.398 -2.464 1.00 0.00 N ATOM 0 H LYS A 25 -6.348 -12.862 0.146 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.447 -13.469 -2.431 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.728 -12.101 -1.142 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.374 -11.502 -2.750 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -8.676 -13.211 -3.454 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.255 -14.202 -3.190 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.325 -14.110 -0.648 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.775 -14.050 -1.630 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -7.786 -16.043 -2.547 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.406 -16.349 -0.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -9.762 -17.421 -2.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -10.667 -16.229 -1.813 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -10.067 -15.933 -3.374 1.00 0.00 H new ATOM 399 N PRO A 26 -3.833 -11.636 -2.999 1.00 0.00 N ATOM 400 CA PRO A 26 -2.964 -10.572 -3.503 1.00 0.00 C ATOM 401 C PRO A 26 -3.749 -9.428 -4.137 1.00 0.00 C ATOM 402 O PRO A 26 -4.106 -9.484 -5.315 1.00 0.00 O ATOM 403 CB PRO A 26 -2.119 -11.291 -4.551 1.00 0.00 C ATOM 404 CG PRO A 26 -2.025 -12.694 -4.058 1.00 0.00 C ATOM 405 CD PRO A 26 -3.318 -12.977 -3.337 1.00 0.00 C ATOM 0 HA PRO A 26 -2.383 -10.103 -2.709 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -2.586 -11.247 -5.535 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -1.133 -10.837 -4.645 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -1.882 -13.388 -4.886 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -1.173 -12.815 -3.389 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -4.016 -13.526 -3.968 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -3.154 -13.580 -2.444 1.00 0.00 H new ATOM 413 N MET A 27 -4.012 -8.389 -3.350 1.00 0.00 N ATOM 414 CA MET A 27 -4.750 -7.230 -3.834 1.00 0.00 C ATOM 415 C MET A 27 -3.806 -6.062 -4.105 1.00 0.00 C ATOM 416 O MET A 27 -3.559 -5.234 -3.227 1.00 0.00 O ATOM 417 CB MET A 27 -5.816 -6.815 -2.816 1.00 0.00 C ATOM 418 CG MET A 27 -7.231 -7.172 -3.236 1.00 0.00 C ATOM 419 SD MET A 27 -7.540 -6.848 -4.983 1.00 0.00 S ATOM 420 CE MET A 27 -9.221 -6.234 -4.923 1.00 0.00 C ATOM 0 H MET A 27 -3.724 -8.327 -2.373 1.00 0.00 H new ATOM 0 HA MET A 27 -5.239 -7.505 -4.768 1.00 0.00 H new ATOM 0 HB2 MET A 27 -5.599 -7.292 -1.860 1.00 0.00 H new ATOM 0 HB3 MET A 27 -5.754 -5.739 -2.656 1.00 0.00 H new ATOM 0 HG2 MET A 27 -7.412 -8.227 -3.029 1.00 0.00 H new ATOM 0 HG3 MET A 27 -7.939 -6.602 -2.634 1.00 0.00 H new ATOM 0 HE1 MET A 27 -9.893 -6.968 -5.368 1.00 0.00 H new ATOM 0 HE2 MET A 27 -9.508 -6.061 -3.886 1.00 0.00 H new ATOM 0 HE3 MET A 27 -9.287 -5.299 -5.479 1.00 0.00 H new ATOM 430 N ALA A 28 -3.279 -6.006 -5.323 1.00 0.00 N ATOM 431 CA ALA A 28 -2.359 -4.946 -5.711 1.00 0.00 C ATOM 432 C ALA A 28 -2.918 -3.571 -5.364 1.00 0.00 C ATOM 433 O ALA A 28 -3.918 -3.453 -4.659 1.00 0.00 O ATOM 434 CB ALA A 28 -2.056 -5.032 -7.199 1.00 0.00 C ATOM 0 H ALA A 28 -3.474 -6.684 -6.059 1.00 0.00 H new ATOM 0 HA ALA A 28 -1.434 -5.082 -5.151 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -1.367 -4.234 -7.477 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.602 -5.997 -7.423 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -2.981 -4.926 -7.765 1.00 0.00 H new ATOM 440 N TRP A 29 -2.265 -2.536 -5.878 1.00 0.00 N ATOM 441 CA TRP A 29 -2.684 -1.164 -5.643 1.00 0.00 C ATOM 442 C TRP A 29 -3.274 -0.987 -4.249 1.00 0.00 C ATOM 443 O TRP A 29 -4.463 -0.708 -4.098 1.00 0.00 O ATOM 444 CB TRP A 29 -3.700 -0.754 -6.702 1.00 0.00 C ATOM 445 CG TRP A 29 -3.216 -0.982 -8.098 1.00 0.00 C ATOM 446 CD1 TRP A 29 -3.834 -1.704 -9.078 1.00 0.00 C ATOM 447 CD2 TRP A 29 -2.002 -0.487 -8.668 1.00 0.00 C ATOM 448 NE1 TRP A 29 -3.080 -1.682 -10.226 1.00 0.00 N ATOM 449 CE2 TRP A 29 -1.948 -0.940 -9.999 1.00 0.00 C ATOM 450 CE3 TRP A 29 -0.958 0.299 -8.179 1.00 0.00 C ATOM 451 CZ2 TRP A 29 -0.888 -0.631 -10.847 1.00 0.00 C ATOM 452 CZ3 TRP A 29 0.096 0.605 -9.022 1.00 0.00 C ATOM 453 CH2 TRP A 29 0.122 0.142 -10.342 1.00 0.00 C ATOM 0 H TRP A 29 -1.436 -2.625 -6.465 1.00 0.00 H new ATOM 0 HA TRP A 29 -1.805 -0.523 -5.710 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -4.623 -1.313 -6.548 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -3.942 0.301 -6.575 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -4.778 -2.217 -8.967 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -3.322 -2.142 -11.104 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -0.972 0.662 -7.162 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -0.864 -0.988 -11.866 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 0.911 1.211 -8.655 1.00 0.00 H new ATOM 0 HH2 TRP A 29 0.957 0.400 -10.976 1.00 0.00 H new ATOM 464 N THR A 30 -2.430 -1.139 -3.232 1.00 0.00 N ATOM 465 CA THR A 30 -2.862 -0.989 -1.847 1.00 0.00 C ATOM 466 C THR A 30 -2.035 -1.864 -0.915 1.00 0.00 C ATOM 467 O THR A 30 -1.706 -3.003 -1.246 1.00 0.00 O ATOM 468 CB THR A 30 -4.344 -1.347 -1.712 1.00 0.00 C ATOM 469 OG1 THR A 30 -4.679 -1.593 -0.357 1.00 0.00 O ATOM 470 CG2 THR A 30 -4.735 -2.571 -2.511 1.00 0.00 C ATOM 0 H THR A 30 -1.442 -1.366 -3.342 1.00 0.00 H new ATOM 0 HA THR A 30 -2.715 0.053 -1.562 1.00 0.00 H new ATOM 0 HB THR A 30 -4.888 -0.487 -2.102 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.283 -0.898 0.209 1.00 0.00 H new ATOM 0 HG21 THR A 30 -5.797 -2.772 -2.373 1.00 0.00 H new ATOM 0 HG22 THR A 30 -4.533 -2.395 -3.568 1.00 0.00 H new ATOM 0 HG23 THR A 30 -4.156 -3.429 -2.169 1.00 0.00 H new ATOM 478 N TYR A 31 -1.705 -1.327 0.257 1.00 0.00 N ATOM 479 CA TYR A 31 -0.921 -2.063 1.240 1.00 0.00 C ATOM 480 C TYR A 31 -1.768 -2.390 2.467 1.00 0.00 C ATOM 481 O TYR A 31 -2.997 -2.401 2.398 1.00 0.00 O ATOM 482 CB TYR A 31 0.318 -1.262 1.650 1.00 0.00 C ATOM 483 CG TYR A 31 0.001 0.059 2.315 1.00 0.00 C ATOM 484 CD1 TYR A 31 -1.245 0.654 2.167 1.00 0.00 C ATOM 485 CD2 TYR A 31 0.952 0.709 3.092 1.00 0.00 C ATOM 486 CE1 TYR A 31 -1.534 1.862 2.774 1.00 0.00 C ATOM 487 CE2 TYR A 31 0.670 1.916 3.703 1.00 0.00 C ATOM 488 CZ TYR A 31 -0.574 2.489 3.540 1.00 0.00 C ATOM 489 OH TYR A 31 -0.858 3.691 4.146 1.00 0.00 O ATOM 0 H TYR A 31 -1.969 -0.385 0.547 1.00 0.00 H new ATOM 0 HA TYR A 31 -0.595 -2.998 0.784 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.920 -1.865 2.330 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.927 -1.075 0.766 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -2.000 0.166 1.569 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.927 0.264 3.221 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -2.507 2.313 2.649 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.420 2.408 4.305 1.00 0.00 H new ATOM 0 HH TYR A 31 -0.075 3.997 4.649 1.00 0.00 H new ATOM 499 N CYS A 32 -1.106 -2.658 3.588 1.00 0.00 N ATOM 500 CA CYS A 32 -1.807 -2.987 4.824 1.00 0.00 C ATOM 501 C CYS A 32 -1.374 -2.074 5.965 1.00 0.00 C ATOM 502 O CYS A 32 -0.566 -1.165 5.776 1.00 0.00 O ATOM 503 CB CYS A 32 -1.552 -4.445 5.202 1.00 0.00 C ATOM 504 SG CYS A 32 -0.677 -4.658 6.786 1.00 0.00 S ATOM 0 H CYS A 32 -0.089 -2.654 3.666 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.873 -2.838 4.654 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.507 -4.969 5.253 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.970 -4.918 4.411 1.00 0.00 H new ATOM 509 N GLU A 33 -1.918 -2.327 7.151 1.00 0.00 N ATOM 510 CA GLU A 33 -1.591 -1.533 8.330 1.00 0.00 C ATOM 511 C GLU A 33 -0.097 -1.594 8.630 1.00 0.00 C ATOM 512 O GLU A 33 0.546 -0.568 8.851 1.00 0.00 O ATOM 513 CB GLU A 33 -2.385 -2.026 9.539 1.00 0.00 C ATOM 514 CG GLU A 33 -3.861 -2.246 9.249 1.00 0.00 C ATOM 515 CD GLU A 33 -4.713 -1.052 9.628 1.00 0.00 C ATOM 516 OE1 GLU A 33 -4.139 0.014 9.934 1.00 0.00 O ATOM 517 OE2 GLU A 33 -5.955 -1.180 9.616 1.00 0.00 O ATOM 0 H GLU A 33 -2.588 -3.077 7.321 1.00 0.00 H new ATOM 0 HA GLU A 33 -1.860 -0.497 8.125 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -1.950 -2.961 9.893 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -2.286 -1.302 10.348 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -3.991 -2.459 8.188 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -4.208 -3.123 9.795 1.00 0.00 H new ATOM 524 N ASN A 34 0.450 -2.806 8.638 1.00 0.00 N ATOM 525 CA ASN A 34 1.867 -3.002 8.912 1.00 0.00 C ATOM 526 C ASN A 34 2.672 -3.057 7.618 1.00 0.00 C ATOM 527 O ASN A 34 2.374 -3.848 6.722 1.00 0.00 O ATOM 528 CB ASN A 34 2.079 -4.291 9.710 1.00 0.00 C ATOM 529 CG ASN A 34 3.275 -4.208 10.638 1.00 0.00 C ATOM 530 OD1 ASN A 34 3.179 -4.529 11.823 1.00 0.00 O ATOM 531 ND2 ASN A 34 4.409 -3.772 10.103 1.00 0.00 N ATOM 0 H ASN A 34 -0.068 -3.666 8.458 1.00 0.00 H new ATOM 0 HA ASN A 34 2.217 -2.154 9.500 1.00 0.00 H new ATOM 0 HB2 ASN A 34 1.184 -4.504 10.294 1.00 0.00 H new ATOM 0 HB3 ASN A 34 2.215 -5.124 9.020 1.00 0.00 H new ATOM 0 HD21 ASN A 34 5.247 -3.692 10.679 1.00 0.00 H new ATOM 0 HD22 ASN A 34 4.442 -3.517 9.116 1.00 0.00 H new ATOM 538 N ARG A 35 3.694 -2.212 7.526 1.00 0.00 N ATOM 539 CA ARG A 35 4.544 -2.167 6.342 1.00 0.00 C ATOM 540 C ARG A 35 5.253 -3.500 6.134 1.00 0.00 C ATOM 541 O ARG A 35 6.240 -3.585 5.403 1.00 0.00 O ATOM 542 CB ARG A 35 5.572 -1.044 6.469 1.00 0.00 C ATOM 543 CG ARG A 35 5.593 -0.100 5.279 1.00 0.00 C ATOM 544 CD ARG A 35 7.009 0.329 4.932 1.00 0.00 C ATOM 545 NE ARG A 35 8.007 -0.404 5.705 1.00 0.00 N ATOM 546 CZ ARG A 35 8.779 0.159 6.630 1.00 0.00 C ATOM 547 NH1 ARG A 35 8.662 1.453 6.892 1.00 0.00 N ATOM 548 NH2 ARG A 35 9.663 -0.572 7.291 1.00 0.00 N ATOM 0 H ARG A 35 3.953 -1.550 8.257 1.00 0.00 H new ATOM 0 HA ARG A 35 3.911 -1.973 5.476 1.00 0.00 H new ATOM 0 HB2 ARG A 35 5.362 -0.471 7.372 1.00 0.00 H new ATOM 0 HB3 ARG A 35 6.563 -1.482 6.592 1.00 0.00 H new ATOM 0 HG2 ARG A 35 5.139 -0.589 4.417 1.00 0.00 H new ATOM 0 HG3 ARG A 35 4.989 0.780 5.501 1.00 0.00 H new ATOM 0 HD2 ARG A 35 7.186 0.170 3.868 1.00 0.00 H new ATOM 0 HD3 ARG A 35 7.120 1.397 5.117 1.00 0.00 H new ATOM 0 HE ARG A 35 8.118 -1.402 5.526 1.00 0.00 H new ATOM 0 HH11 ARG A 35 7.980 2.017 6.384 1.00 0.00 H new ATOM 0 HH12 ARG A 35 9.254 1.885 7.601 1.00 0.00 H new ATOM 0 HH21 ARG A 35 9.753 -1.568 7.091 1.00 0.00 H new ATOM 0 HH22 ARG A 35 10.255 -0.139 8.000 1.00 0.00 H new ATOM 562 N ASN A 36 4.739 -4.538 6.781 1.00 0.00 N ATOM 563 CA ASN A 36 5.314 -5.874 6.672 1.00 0.00 C ATOM 564 C ASN A 36 4.227 -6.888 6.351 1.00 0.00 C ATOM 565 O ASN A 36 4.493 -8.081 6.208 1.00 0.00 O ATOM 566 CB ASN A 36 6.019 -6.255 7.975 1.00 0.00 C ATOM 567 CG ASN A 36 7.039 -7.360 7.779 1.00 0.00 C ATOM 568 OD1 ASN A 36 7.434 -8.032 8.732 1.00 0.00 O ATOM 569 ND2 ASN A 36 7.471 -7.554 6.539 1.00 0.00 N ATOM 0 H ASN A 36 3.922 -4.481 7.389 1.00 0.00 H new ATOM 0 HA ASN A 36 6.046 -5.874 5.864 1.00 0.00 H new ATOM 0 HB2 ASN A 36 6.514 -5.376 8.387 1.00 0.00 H new ATOM 0 HB3 ASN A 36 5.277 -6.575 8.706 1.00 0.00 H new ATOM 0 HD21 ASN A 36 8.157 -8.284 6.346 1.00 0.00 H new ATOM 0 HD22 ASN A 36 7.117 -6.974 5.779 1.00 0.00 H new ATOM 576 N GLN A 37 2.998 -6.397 6.241 1.00 0.00 N ATOM 577 CA GLN A 37 1.855 -7.243 5.940 1.00 0.00 C ATOM 578 C GLN A 37 1.331 -6.969 4.533 1.00 0.00 C ATOM 579 O GLN A 37 1.591 -5.911 3.959 1.00 0.00 O ATOM 580 CB GLN A 37 0.748 -7.007 6.965 1.00 0.00 C ATOM 581 CG GLN A 37 0.188 -8.287 7.560 1.00 0.00 C ATOM 582 CD GLN A 37 0.002 -8.198 9.061 1.00 0.00 C ATOM 583 OE1 GLN A 37 -0.880 -7.490 9.550 1.00 0.00 O ATOM 584 NE2 GLN A 37 0.835 -8.915 9.806 1.00 0.00 N ATOM 0 H GLN A 37 2.769 -5.410 6.357 1.00 0.00 H new ATOM 0 HA GLN A 37 2.175 -8.284 5.989 1.00 0.00 H new ATOM 0 HB2 GLN A 37 1.136 -6.382 7.769 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -0.062 -6.452 6.492 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -0.770 -8.513 7.091 1.00 0.00 H new ATOM 0 HG3 GLN A 37 0.859 -9.115 7.329 1.00 0.00 H new ATOM 0 HE21 GLN A 37 1.552 -9.489 9.361 1.00 0.00 H new ATOM 0 HE22 GLN A 37 0.758 -8.892 10.823 1.00 0.00 H new ATOM 593 N LYS A 38 0.596 -7.929 3.984 1.00 0.00 N ATOM 594 CA LYS A 38 0.036 -7.795 2.646 1.00 0.00 C ATOM 595 C LYS A 38 -1.462 -7.510 2.711 1.00 0.00 C ATOM 596 O LYS A 38 -2.126 -7.848 3.691 1.00 0.00 O ATOM 597 CB LYS A 38 0.290 -9.070 1.846 1.00 0.00 C ATOM 598 CG LYS A 38 1.493 -9.862 2.334 1.00 0.00 C ATOM 599 CD LYS A 38 1.724 -11.104 1.489 1.00 0.00 C ATOM 600 CE LYS A 38 1.017 -12.315 2.075 1.00 0.00 C ATOM 601 NZ LYS A 38 0.761 -13.360 1.046 1.00 0.00 N ATOM 0 H LYS A 38 0.374 -8.810 4.447 1.00 0.00 H new ATOM 0 HA LYS A 38 0.524 -6.956 2.151 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -0.596 -9.703 1.895 1.00 0.00 H new ATOM 0 HB3 LYS A 38 0.438 -8.809 0.798 1.00 0.00 H new ATOM 0 HG2 LYS A 38 2.381 -9.231 2.305 1.00 0.00 H new ATOM 0 HG3 LYS A 38 1.342 -10.151 3.374 1.00 0.00 H new ATOM 0 HD2 LYS A 38 1.366 -10.927 0.475 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.793 -11.304 1.419 1.00 0.00 H new ATOM 0 HE2 LYS A 38 1.623 -12.736 2.877 1.00 0.00 H new ATOM 0 HE3 LYS A 38 0.072 -12.004 2.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 0.278 -14.169 1.486 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 0.162 -12.966 0.293 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 1.665 -13.676 0.640 1.00 0.00 H new ATOM 615 N CYS A 39 -1.986 -6.889 1.660 1.00 0.00 N ATOM 616 CA CYS A 39 -3.406 -6.562 1.598 1.00 0.00 C ATOM 617 C CYS A 39 -4.127 -7.473 0.616 1.00 0.00 C ATOM 618 O CYS A 39 -3.979 -7.340 -0.599 1.00 0.00 O ATOM 619 CB CYS A 39 -3.603 -5.102 1.195 1.00 0.00 C ATOM 620 SG CYS A 39 -5.348 -4.598 1.052 1.00 0.00 S ATOM 0 H CYS A 39 -1.450 -6.602 0.841 1.00 0.00 H new ATOM 0 HA CYS A 39 -3.830 -6.714 2.590 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -3.111 -4.464 1.929 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -3.107 -4.930 0.240 1.00 0.00 H new ATOM 625 N CYS A 40 -4.903 -8.402 1.153 1.00 0.00 N ATOM 626 CA CYS A 40 -5.647 -9.346 0.340 1.00 0.00 C ATOM 627 C CYS A 40 -7.103 -8.915 0.196 1.00 0.00 C ATOM 628 O CYS A 40 -7.573 -8.029 0.910 1.00 0.00 O ATOM 629 CB CYS A 40 -5.575 -10.731 0.976 1.00 0.00 C ATOM 630 SG CYS A 40 -4.961 -10.731 2.691 1.00 0.00 S ATOM 0 H CYS A 40 -5.033 -8.521 2.158 1.00 0.00 H new ATOM 0 HA CYS A 40 -5.202 -9.375 -0.655 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -6.568 -11.180 0.957 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -4.927 -11.364 0.370 1.00 0.00 H new ATOM 635 N GLU A 41 -7.813 -9.547 -0.733 1.00 0.00 N ATOM 636 CA GLU A 41 -9.216 -9.229 -0.972 1.00 0.00 C ATOM 637 C GLU A 41 -10.046 -9.458 0.287 1.00 0.00 C ATOM 638 O GLU A 41 -10.839 -8.603 0.682 1.00 0.00 O ATOM 639 CB GLU A 41 -9.765 -10.079 -2.119 1.00 0.00 C ATOM 640 CG GLU A 41 -10.340 -9.259 -3.263 1.00 0.00 C ATOM 641 CD GLU A 41 -11.265 -8.157 -2.783 1.00 0.00 C ATOM 642 OE1 GLU A 41 -11.570 -8.125 -1.572 1.00 0.00 O ATOM 643 OE2 GLU A 41 -11.684 -7.330 -3.619 1.00 0.00 O ATOM 0 H GLU A 41 -7.440 -10.283 -1.333 1.00 0.00 H new ATOM 0 HA GLU A 41 -9.283 -8.176 -1.245 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -8.967 -10.714 -2.504 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -10.540 -10.740 -1.731 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -9.524 -8.819 -3.836 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -10.885 -9.918 -3.939 1.00 0.00 H new ATOM 650 N TYR A 42 -9.858 -10.615 0.913 1.00 0.00 N ATOM 651 CA TYR A 42 -10.589 -10.955 2.127 1.00 0.00 C ATOM 652 C TYR A 42 -9.678 -11.646 3.135 1.00 0.00 C ATOM 653 O TYR A 42 -8.534 -11.179 3.316 1.00 0.00 O ATOM 654 CB TYR A 42 -11.777 -11.857 1.796 1.00 0.00 C ATOM 655 CG TYR A 42 -12.538 -12.331 3.014 1.00 0.00 C ATOM 656 CD1 TYR A 42 -13.198 -11.428 3.838 1.00 0.00 C ATOM 657 CD2 TYR A 42 -12.594 -13.680 3.340 1.00 0.00 C ATOM 658 CE1 TYR A 42 -13.895 -11.856 4.952 1.00 0.00 C ATOM 659 CE2 TYR A 42 -13.289 -14.116 4.453 1.00 0.00 C ATOM 660 CZ TYR A 42 -13.937 -13.201 5.255 1.00 0.00 C ATOM 661 OH TYR A 42 -14.631 -13.632 6.363 1.00 0.00 O ATOM 662 OXT TYR A 42 -10.117 -12.649 3.739 1.00 0.00 O ATOM 0 H TYR A 42 -9.205 -11.333 0.599 1.00 0.00 H new ATOM 0 HA TYR A 42 -10.956 -10.030 2.571 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -12.460 -11.318 1.139 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -11.420 -12.725 1.241 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -13.166 -10.374 3.604 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -12.087 -14.400 2.714 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -14.404 -11.141 5.582 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -13.324 -15.168 4.693 1.00 0.00 H new ATOM 0 HH TYR A 42 -14.562 -14.607 6.433 1.00 0.00 H new TER 672 TYR A 42