USER MOD reduce.3.24.130724 H: found=0, std=0, add=297, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 284 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 18 HIS : no HD1:sc= -4.29! C(o=-8.4!,f=-8.3!) USER MOD Set 1.2: A 38 TYR OH : rot 40:sc= -4.11! USER MOD Set 2.1: A 20 THR OG1 : rot 180:sc= -1.13! USER MOD Set 2.2: A 35 HIS : no HE2:sc= -0.251 K(o=-1.4,f=-12!) USER MOD Set 3.1: A 11 SER OG : rot -67:sc= 1.25! USER MOD Set 3.2: A 12 HIS : no HD1:sc= -11.4! C(o=-10!,f=-18!) USER MOD Set 4.1: A 4 HIS : no HD1:sc= -16.4! C(o=-23!,f=-18!) USER MOD Set 4.2: A 26 GLN : amide:sc= -6.68! C(o=-23!,f=-27!) USER MOD Single : A 6 ASN : amide:sc= -1.44! K(o=-1.4!,f=0.2) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.12 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 45 HIS : no HD1:sc= -0.279 X(o=-0.28,f=-0.54) USER MOD ----------------------------------------------------------------- ATOM 44 N HIS A 4 -3.620 16.095 -1.192 1.00 0.00 N ATOM 45 CA HIS A 4 -2.573 15.519 -0.365 1.00 0.00 C ATOM 46 C HIS A 4 -2.967 14.099 0.046 1.00 0.00 C ATOM 47 O HIS A 4 -4.081 13.870 0.516 1.00 0.00 O ATOM 48 CB HIS A 4 -2.269 16.419 0.834 1.00 0.00 C ATOM 49 CG HIS A 4 -2.276 15.700 2.161 1.00 0.00 C ATOM 50 ND1 HIS A 4 -2.939 16.186 3.274 1.00 0.00 N ATOM 51 CD2 HIS A 4 -1.695 14.526 2.541 1.00 0.00 C ATOM 52 CE1 HIS A 4 -2.758 15.335 4.274 1.00 0.00 C ATOM 53 NE2 HIS A 4 -1.986 14.307 3.817 1.00 0.00 N ATOM 0 HA HIS A 4 -1.648 15.452 -0.938 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -1.293 16.882 0.689 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -3.003 17.225 0.865 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -1.099 13.883 1.910 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -3.152 15.437 5.274 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -1.683 13.503 4.366 1.00 0.00 H new ATOM 61 N PHE A 5 -2.031 13.180 -0.145 1.00 0.00 N ATOM 62 CA PHE A 5 -2.266 11.788 0.200 1.00 0.00 C ATOM 63 C PHE A 5 -3.668 11.347 -0.227 1.00 0.00 C ATOM 64 O PHE A 5 -4.613 11.427 0.557 1.00 0.00 O ATOM 65 CB PHE A 5 -2.151 11.679 1.721 1.00 0.00 C ATOM 66 CG PHE A 5 -2.610 10.333 2.285 1.00 0.00 C ATOM 67 CD1 PHE A 5 -2.588 9.223 1.499 1.00 0.00 C ATOM 68 CD2 PHE A 5 -3.041 10.246 3.572 1.00 0.00 C ATOM 69 CE1 PHE A 5 -3.014 7.973 2.023 1.00 0.00 C ATOM 70 CE2 PHE A 5 -3.466 8.996 4.095 1.00 0.00 C ATOM 71 CZ PHE A 5 -3.444 7.886 3.310 1.00 0.00 C ATOM 0 H PHE A 5 -1.108 13.373 -0.534 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.543 11.151 -0.309 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -1.113 11.847 2.010 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -2.742 12.473 2.178 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -2.247 9.292 0.477 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -3.060 11.127 4.196 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -2.996 7.092 1.399 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -3.807 8.927 5.117 1.00 0.00 H new ATOM 0 HZ PHE A 5 -3.768 6.936 3.708 1.00 0.00 H new ATOM 81 N ASN A 6 -3.758 10.891 -1.468 1.00 0.00 N ATOM 82 CA ASN A 6 -5.029 10.437 -2.008 1.00 0.00 C ATOM 83 C ASN A 6 -5.125 8.917 -1.863 1.00 0.00 C ATOM 84 O ASN A 6 -4.519 8.336 -0.964 1.00 0.00 O ATOM 85 CB ASN A 6 -5.148 10.779 -3.494 1.00 0.00 C ATOM 86 CG ASN A 6 -4.348 12.038 -3.834 1.00 0.00 C ATOM 87 OD1 ASN A 6 -4.879 13.132 -3.940 1.00 0.00 O ATOM 88 ND2 ASN A 6 -3.045 11.824 -3.997 1.00 0.00 N ATOM 0 H ASN A 6 -2.972 10.826 -2.115 1.00 0.00 H new ATOM 0 HA ASN A 6 -5.828 10.935 -1.458 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -4.788 9.943 -4.093 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -6.196 10.929 -3.753 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -2.425 12.601 -4.225 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -2.666 10.883 -3.894 1.00 0.00 H new ATOM 95 N ASP A 7 -5.891 8.316 -2.762 1.00 0.00 N ATOM 96 CA ASP A 7 -6.075 6.876 -2.745 1.00 0.00 C ATOM 97 C ASP A 7 -4.830 6.200 -3.324 1.00 0.00 C ATOM 98 O ASP A 7 -4.760 4.974 -3.395 1.00 0.00 O ATOM 99 CB ASP A 7 -7.275 6.463 -3.600 1.00 0.00 C ATOM 100 CG ASP A 7 -8.607 6.386 -2.850 1.00 0.00 C ATOM 101 OD1 ASP A 7 -8.908 5.385 -2.185 1.00 0.00 O ATOM 102 OD2 ASP A 7 -9.362 7.426 -2.970 1.00 0.00 O ATOM 0 H ASP A 7 -6.391 8.801 -3.507 1.00 0.00 H new ATOM 0 HA ASP A 7 -6.245 6.571 -1.712 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -7.378 7.172 -4.421 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -7.068 5.489 -4.044 1.00 0.00 H new ATOM 107 N CYS A 8 -3.877 7.030 -3.721 1.00 0.00 N ATOM 108 CA CYS A 8 -2.638 6.529 -4.291 1.00 0.00 C ATOM 109 C CYS A 8 -2.981 5.675 -5.513 1.00 0.00 C ATOM 110 O CYS A 8 -3.480 4.559 -5.375 1.00 0.00 O ATOM 111 CB CYS A 8 -1.817 5.748 -3.262 1.00 0.00 C ATOM 112 SG CYS A 8 -0.570 4.615 -3.975 1.00 0.00 S ATOM 0 H CYS A 8 -3.938 8.046 -3.659 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.012 7.367 -4.599 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.311 6.458 -2.608 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.498 5.170 -2.638 1.00 0.00 H new ATOM 117 N PRO A 9 -2.695 6.247 -6.714 1.00 0.00 N ATOM 118 CA PRO A 9 -2.969 5.551 -7.959 1.00 0.00 C ATOM 119 C PRO A 9 -1.943 4.442 -8.204 1.00 0.00 C ATOM 120 O PRO A 9 -1.028 4.250 -7.404 1.00 0.00 O ATOM 121 CB PRO A 9 -2.941 6.632 -9.027 1.00 0.00 C ATOM 122 CG PRO A 9 -2.198 7.807 -8.413 1.00 0.00 C ATOM 123 CD PRO A 9 -2.105 7.567 -6.915 1.00 0.00 C ATOM 0 HA PRO A 9 -3.932 5.040 -7.953 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.437 6.279 -9.927 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.951 6.919 -9.319 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -1.203 7.899 -8.848 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.723 8.740 -8.618 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -1.070 7.595 -6.573 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.646 8.332 -6.357 1.00 0.00 H new ATOM 131 N ASP A 10 -2.131 3.741 -9.312 1.00 0.00 N ATOM 132 CA ASP A 10 -1.234 2.656 -9.672 1.00 0.00 C ATOM 133 C ASP A 10 0.204 3.054 -9.332 1.00 0.00 C ATOM 134 O ASP A 10 0.822 2.464 -8.448 1.00 0.00 O ATOM 135 CB ASP A 10 -1.300 2.361 -11.172 1.00 0.00 C ATOM 136 CG ASP A 10 -2.699 2.445 -11.786 1.00 0.00 C ATOM 137 OD1 ASP A 10 -3.612 1.701 -11.399 1.00 0.00 O ATOM 138 OD2 ASP A 10 -2.836 3.332 -12.713 1.00 0.00 O ATOM 0 H ASP A 10 -2.891 3.903 -9.972 1.00 0.00 H new ATOM 0 HA ASP A 10 -1.538 1.769 -9.116 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -0.648 3.061 -11.694 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -0.901 1.362 -11.349 1.00 0.00 H new ATOM 143 N SER A 11 0.693 4.053 -10.053 1.00 0.00 N ATOM 144 CA SER A 11 2.047 4.536 -9.838 1.00 0.00 C ATOM 145 C SER A 11 2.948 3.386 -9.386 1.00 0.00 C ATOM 146 O SER A 11 3.451 2.625 -10.211 1.00 0.00 O ATOM 147 CB SER A 11 2.071 5.667 -8.808 1.00 0.00 C ATOM 148 OG SER A 11 1.638 5.227 -7.524 1.00 0.00 O ATOM 0 H SER A 11 0.177 4.540 -10.785 1.00 0.00 H new ATOM 0 HA SER A 11 2.422 4.933 -10.781 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.082 6.067 -8.732 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.430 6.481 -9.148 1.00 0.00 H new ATOM 0 HG SER A 11 0.685 5.001 -7.560 1.00 0.00 H new ATOM 154 N HIS A 12 3.126 3.295 -8.077 1.00 0.00 N ATOM 155 CA HIS A 12 3.959 2.251 -7.504 1.00 0.00 C ATOM 156 C HIS A 12 3.193 0.926 -7.506 1.00 0.00 C ATOM 157 O HIS A 12 2.498 0.604 -6.545 1.00 0.00 O ATOM 158 CB HIS A 12 4.448 2.650 -6.110 1.00 0.00 C ATOM 159 CG HIS A 12 4.330 4.126 -5.816 1.00 0.00 C ATOM 160 ND1 HIS A 12 5.281 5.048 -6.217 1.00 0.00 N ATOM 161 CD2 HIS A 12 3.365 4.830 -5.159 1.00 0.00 C ATOM 162 CE1 HIS A 12 4.896 6.249 -5.813 1.00 0.00 C ATOM 163 NE2 HIS A 12 3.707 6.111 -5.157 1.00 0.00 N ATOM 0 H HIS A 12 2.707 3.928 -7.395 1.00 0.00 H new ATOM 0 HA HIS A 12 4.852 2.117 -8.114 1.00 0.00 H new ATOM 0 HB2 HIS A 12 3.879 2.095 -5.364 1.00 0.00 H new ATOM 0 HB3 HIS A 12 5.491 2.351 -6.003 1.00 0.00 H new ATOM 0 HD2 HIS A 12 2.472 4.414 -4.715 1.00 0.00 H new ATOM 0 HE1 HIS A 12 5.429 7.174 -5.974 1.00 0.00 H new ATOM 0 HE2 HIS A 12 3.170 6.869 -4.735 1.00 0.00 H new ATOM 171 N THR A 13 3.348 0.192 -8.600 1.00 0.00 N ATOM 172 CA THR A 13 2.680 -1.090 -8.740 1.00 0.00 C ATOM 173 C THR A 13 3.542 -2.208 -8.150 1.00 0.00 C ATOM 174 O THR A 13 4.513 -1.940 -7.445 1.00 0.00 O ATOM 175 CB THR A 13 2.352 -1.293 -10.221 1.00 0.00 C ATOM 176 OG1 THR A 13 3.449 -0.692 -10.905 1.00 0.00 O ATOM 177 CG2 THR A 13 1.141 -0.474 -10.671 1.00 0.00 C ATOM 0 H THR A 13 3.926 0.461 -9.396 1.00 0.00 H new ATOM 0 HA THR A 13 1.746 -1.112 -8.179 1.00 0.00 H new ATOM 0 HB THR A 13 2.166 -2.350 -10.409 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.319 -0.780 -11.872 1.00 0.00 H new ATOM 0 HG21 THR A 13 0.952 -0.655 -11.729 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.267 -0.769 -10.091 1.00 0.00 H new ATOM 0 HG23 THR A 13 1.340 0.586 -10.514 1.00 0.00 H new ATOM 185 N GLN A 14 3.157 -3.436 -8.463 1.00 0.00 N ATOM 186 CA GLN A 14 3.882 -4.595 -7.972 1.00 0.00 C ATOM 187 C GLN A 14 4.303 -4.381 -6.516 1.00 0.00 C ATOM 188 O GLN A 14 5.303 -4.939 -6.067 1.00 0.00 O ATOM 189 CB GLN A 14 5.095 -4.897 -8.855 1.00 0.00 C ATOM 190 CG GLN A 14 4.714 -4.874 -10.336 1.00 0.00 C ATOM 191 CD GLN A 14 5.016 -6.218 -11.002 1.00 0.00 C ATOM 192 OE1 GLN A 14 4.341 -7.212 -10.788 1.00 0.00 O ATOM 193 NE2 GLN A 14 6.067 -6.194 -11.817 1.00 0.00 N ATOM 0 H GLN A 14 2.352 -3.654 -9.051 1.00 0.00 H new ATOM 0 HA GLN A 14 3.219 -5.459 -8.014 1.00 0.00 H new ATOM 0 HB2 GLN A 14 5.879 -4.163 -8.666 1.00 0.00 H new ATOM 0 HB3 GLN A 14 5.504 -5.874 -8.596 1.00 0.00 H new ATOM 0 HG2 GLN A 14 3.654 -4.644 -10.439 1.00 0.00 H new ATOM 0 HG3 GLN A 14 5.263 -4.081 -10.844 1.00 0.00 H new ATOM 0 HE21 GLN A 14 6.589 -5.328 -11.951 1.00 0.00 H new ATOM 0 HE22 GLN A 14 6.351 -7.042 -12.308 1.00 0.00 H new ATOM 202 N PHE A 15 3.519 -3.571 -5.821 1.00 0.00 N ATOM 203 CA PHE A 15 3.799 -3.276 -4.424 1.00 0.00 C ATOM 204 C PHE A 15 2.734 -3.888 -3.511 1.00 0.00 C ATOM 205 O PHE A 15 2.950 -4.030 -2.309 1.00 0.00 O ATOM 206 CB PHE A 15 3.768 -1.755 -4.275 1.00 0.00 C ATOM 207 CG PHE A 15 4.805 -1.205 -3.293 1.00 0.00 C ATOM 208 CD1 PHE A 15 6.124 -1.486 -3.468 1.00 0.00 C ATOM 209 CD2 PHE A 15 4.408 -0.437 -2.243 1.00 0.00 C ATOM 210 CE1 PHE A 15 7.086 -0.976 -2.557 1.00 0.00 C ATOM 211 CE2 PHE A 15 5.369 0.073 -1.331 1.00 0.00 C ATOM 212 CZ PHE A 15 6.688 -0.208 -1.507 1.00 0.00 C ATOM 0 H PHE A 15 2.691 -3.110 -6.197 1.00 0.00 H new ATOM 0 HA PHE A 15 4.765 -3.693 -4.141 1.00 0.00 H new ATOM 0 HB2 PHE A 15 3.931 -1.301 -5.252 1.00 0.00 H new ATOM 0 HB3 PHE A 15 2.774 -1.453 -3.945 1.00 0.00 H new ATOM 0 HD1 PHE A 15 6.440 -2.097 -4.300 1.00 0.00 H new ATOM 0 HD2 PHE A 15 3.360 -0.215 -2.103 1.00 0.00 H new ATOM 0 HE1 PHE A 15 8.134 -1.198 -2.698 1.00 0.00 H new ATOM 0 HE2 PHE A 15 5.053 0.684 -0.498 1.00 0.00 H new ATOM 0 HZ PHE A 15 7.420 0.179 -0.813 1.00 0.00 H new ATOM 222 N CYS A 16 1.608 -4.235 -4.118 1.00 0.00 N ATOM 223 CA CYS A 16 0.510 -4.828 -3.375 1.00 0.00 C ATOM 224 C CYS A 16 -0.431 -5.511 -4.369 1.00 0.00 C ATOM 225 O CYS A 16 -1.148 -4.842 -5.111 1.00 0.00 O ATOM 226 CB CYS A 16 -0.220 -3.791 -2.520 1.00 0.00 C ATOM 227 SG CYS A 16 -0.064 -2.064 -3.107 1.00 0.00 S ATOM 0 H CYS A 16 1.433 -4.117 -5.116 1.00 0.00 H new ATOM 0 HA CYS A 16 0.900 -5.569 -2.677 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.277 -4.052 -2.481 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.160 -3.849 -1.500 1.00 0.00 H new ATOM 232 N PHE A 17 -0.396 -6.836 -4.354 1.00 0.00 N ATOM 233 CA PHE A 17 -1.236 -7.617 -5.246 1.00 0.00 C ATOM 234 C PHE A 17 -2.695 -7.595 -4.785 1.00 0.00 C ATOM 235 O PHE A 17 -3.595 -7.947 -5.545 1.00 0.00 O ATOM 236 CB PHE A 17 -0.720 -9.058 -5.198 1.00 0.00 C ATOM 237 CG PHE A 17 -0.755 -9.776 -6.549 1.00 0.00 C ATOM 238 CD1 PHE A 17 -0.586 -9.069 -7.699 1.00 0.00 C ATOM 239 CD2 PHE A 17 -0.955 -11.120 -6.599 1.00 0.00 C ATOM 240 CE1 PHE A 17 -0.619 -9.736 -8.952 1.00 0.00 C ATOM 241 CE2 PHE A 17 -0.987 -11.786 -7.853 1.00 0.00 C ATOM 242 CZ PHE A 17 -0.819 -11.080 -9.003 1.00 0.00 C ATOM 0 H PHE A 17 0.201 -7.388 -3.738 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.195 -7.203 -6.253 1.00 0.00 H new ATOM 0 HB2 PHE A 17 0.305 -9.054 -4.826 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -1.317 -9.623 -4.482 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.427 -8.002 -7.659 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -1.089 -11.681 -5.686 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.485 -9.175 -9.865 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -1.145 -12.854 -7.893 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.844 -11.587 -9.956 1.00 0.00 H new ATOM 252 N HIS A 18 -2.882 -7.176 -3.542 1.00 0.00 N ATOM 253 CA HIS A 18 -4.217 -7.104 -2.970 1.00 0.00 C ATOM 254 C HIS A 18 -4.169 -6.328 -1.652 1.00 0.00 C ATOM 255 O HIS A 18 -4.306 -6.912 -0.579 1.00 0.00 O ATOM 256 CB HIS A 18 -4.819 -8.501 -2.815 1.00 0.00 C ATOM 257 CG HIS A 18 -6.283 -8.502 -2.448 1.00 0.00 C ATOM 258 ND1 HIS A 18 -7.130 -9.556 -2.744 1.00 0.00 N ATOM 259 CD2 HIS A 18 -7.042 -7.567 -1.806 1.00 0.00 C ATOM 260 CE1 HIS A 18 -8.341 -9.258 -2.297 1.00 0.00 C ATOM 261 NE2 HIS A 18 -8.285 -8.025 -1.716 1.00 0.00 N ATOM 0 H HIS A 18 -2.133 -6.883 -2.915 1.00 0.00 H new ATOM 0 HA HIS A 18 -4.878 -6.562 -3.647 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -4.689 -9.047 -3.749 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -4.263 -9.042 -2.050 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -6.691 -6.616 -1.434 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -9.219 -9.882 -2.378 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -9.069 -7.536 -1.284 1.00 0.00 H new ATOM 269 N GLY A 19 -3.973 -5.024 -1.777 1.00 0.00 N ATOM 270 CA GLY A 19 -3.905 -4.161 -0.608 1.00 0.00 C ATOM 271 C GLY A 19 -4.243 -2.715 -0.974 1.00 0.00 C ATOM 272 O GLY A 19 -4.499 -2.409 -2.137 1.00 0.00 O ATOM 0 H GLY A 19 -3.859 -4.543 -2.669 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.598 -4.519 0.153 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.905 -4.206 -0.176 1.00 0.00 H new ATOM 276 N THR A 20 -4.233 -1.864 0.042 1.00 0.00 N ATOM 277 CA THR A 20 -4.535 -0.457 -0.158 1.00 0.00 C ATOM 278 C THR A 20 -3.291 0.292 -0.639 1.00 0.00 C ATOM 279 O THR A 20 -2.194 -0.265 -0.657 1.00 0.00 O ATOM 280 CB THR A 20 -5.108 0.094 1.150 1.00 0.00 C ATOM 281 OG1 THR A 20 -5.341 -1.066 1.943 1.00 0.00 O ATOM 282 CG2 THR A 20 -6.497 0.707 0.968 1.00 0.00 C ATOM 0 H THR A 20 -4.021 -2.122 1.006 1.00 0.00 H new ATOM 0 HA THR A 20 -5.282 -0.320 -0.940 1.00 0.00 H new ATOM 0 HB THR A 20 -4.430 0.846 1.555 1.00 0.00 H new ATOM 0 HG1 THR A 20 -5.712 -0.800 2.810 1.00 0.00 H new ATOM 0 HG21 THR A 20 -6.857 1.083 1.926 1.00 0.00 H new ATOM 0 HG22 THR A 20 -6.441 1.528 0.254 1.00 0.00 H new ATOM 0 HG23 THR A 20 -7.184 -0.053 0.595 1.00 0.00 H new ATOM 290 N CYS A 21 -3.503 1.544 -1.020 1.00 0.00 N ATOM 291 CA CYS A 21 -2.413 2.375 -1.501 1.00 0.00 C ATOM 292 C CYS A 21 -2.452 3.704 -0.743 1.00 0.00 C ATOM 293 O CYS A 21 -3.527 4.238 -0.472 1.00 0.00 O ATOM 294 CB CYS A 21 -2.483 2.579 -3.015 1.00 0.00 C ATOM 295 SG CYS A 21 -0.878 2.938 -3.817 1.00 0.00 S ATOM 0 H CYS A 21 -4.414 2.002 -1.005 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.462 1.878 -1.312 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.907 1.683 -3.469 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.170 3.399 -3.225 1.00 0.00 H new ATOM 300 N ARG A 22 -1.265 4.199 -0.422 1.00 0.00 N ATOM 301 CA ARG A 22 -1.150 5.456 0.299 1.00 0.00 C ATOM 302 C ARG A 22 0.142 6.175 -0.092 1.00 0.00 C ATOM 303 O ARG A 22 1.233 5.741 0.273 1.00 0.00 O ATOM 304 CB ARG A 22 -1.159 5.225 1.812 1.00 0.00 C ATOM 305 CG ARG A 22 -2.072 4.054 2.182 1.00 0.00 C ATOM 306 CD ARG A 22 -2.271 3.972 3.698 1.00 0.00 C ATOM 307 NE ARG A 22 -3.658 3.554 4.004 1.00 0.00 N ATOM 308 CZ ARG A 22 -4.733 3.902 3.267 1.00 0.00 C ATOM 309 NH1 ARG A 22 -4.831 5.142 2.741 1.00 0.00 N ATOM 310 NH2 ARG A 22 -5.688 3.013 3.068 1.00 0.00 N ATOM 0 H ARG A 22 -0.376 3.753 -0.648 1.00 0.00 H new ATOM 0 HA ARG A 22 -2.008 6.072 0.031 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.145 5.024 2.159 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.497 6.129 2.320 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -3.038 4.172 1.691 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -1.640 3.122 1.817 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.565 3.262 4.128 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -2.065 4.941 4.153 1.00 0.00 H new ATOM 0 HE ARG A 22 -3.810 2.966 4.823 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -4.089 5.823 2.900 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -5.647 5.397 2.185 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -5.607 2.079 3.469 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -6.507 3.260 2.513 1.00 0.00 H new ATOM 320 N PHE A 23 -0.024 7.264 -0.829 1.00 0.00 N ATOM 321 CA PHE A 23 1.115 8.048 -1.274 1.00 0.00 C ATOM 322 C PHE A 23 1.110 9.436 -0.630 1.00 0.00 C ATOM 323 O PHE A 23 0.342 10.308 -1.031 1.00 0.00 O ATOM 324 CB PHE A 23 0.986 8.204 -2.790 1.00 0.00 C ATOM 325 CG PHE A 23 2.307 8.511 -3.499 1.00 0.00 C ATOM 326 CD1 PHE A 23 3.406 8.849 -2.772 1.00 0.00 C ATOM 327 CD2 PHE A 23 2.382 8.449 -4.855 1.00 0.00 C ATOM 328 CE1 PHE A 23 4.631 9.135 -3.428 1.00 0.00 C ATOM 329 CE2 PHE A 23 3.608 8.734 -5.513 1.00 0.00 C ATOM 330 CZ PHE A 23 4.706 9.072 -4.786 1.00 0.00 C ATOM 0 H PHE A 23 -0.931 7.622 -1.129 1.00 0.00 H new ATOM 0 HA PHE A 23 2.042 7.549 -0.993 1.00 0.00 H new ATOM 0 HB2 PHE A 23 0.567 7.287 -3.205 1.00 0.00 H new ATOM 0 HB3 PHE A 23 0.277 9.003 -3.004 1.00 0.00 H new ATOM 0 HD1 PHE A 23 3.346 8.900 -1.695 1.00 0.00 H new ATOM 0 HD2 PHE A 23 1.509 8.183 -5.432 1.00 0.00 H new ATOM 0 HE1 PHE A 23 5.504 9.403 -2.851 1.00 0.00 H new ATOM 0 HE2 PHE A 23 3.668 8.682 -6.590 1.00 0.00 H new ATOM 0 HZ PHE A 23 5.638 9.291 -5.286 1.00 0.00 H new ATOM 340 N LEU A 24 1.977 9.596 0.360 1.00 0.00 N ATOM 341 CA LEU A 24 2.083 10.863 1.064 1.00 0.00 C ATOM 342 C LEU A 24 2.676 11.916 0.126 1.00 0.00 C ATOM 343 O LEU A 24 3.798 12.376 0.333 1.00 0.00 O ATOM 344 CB LEU A 24 2.867 10.688 2.366 1.00 0.00 C ATOM 345 CG LEU A 24 2.246 11.319 3.613 1.00 0.00 C ATOM 346 CD1 LEU A 24 0.976 10.575 4.030 1.00 0.00 C ATOM 347 CD2 LEU A 24 3.264 11.399 4.753 1.00 0.00 C ATOM 0 H LEU A 24 2.612 8.870 0.691 1.00 0.00 H new ATOM 0 HA LEU A 24 1.096 11.219 1.358 1.00 0.00 H new ATOM 0 HB2 LEU A 24 2.996 9.621 2.549 1.00 0.00 H new ATOM 0 HB3 LEU A 24 3.862 11.110 2.227 1.00 0.00 H new ATOM 0 HG LEU A 24 1.955 12.341 3.369 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.555 11.044 4.919 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.248 10.615 3.219 1.00 0.00 H new ATOM 0 HD13 LEU A 24 1.219 9.535 4.249 1.00 0.00 H new ATOM 0 HD21 LEU A 24 2.796 11.852 5.627 1.00 0.00 H new ATOM 0 HD22 LEU A 24 3.609 10.396 5.004 1.00 0.00 H new ATOM 0 HD23 LEU A 24 4.113 12.007 4.440 1.00 0.00 H new ATOM 359 N VAL A 25 1.897 12.266 -0.888 1.00 0.00 N ATOM 360 CA VAL A 25 2.332 13.255 -1.858 1.00 0.00 C ATOM 361 C VAL A 25 3.064 14.387 -1.135 1.00 0.00 C ATOM 362 O VAL A 25 4.083 14.879 -1.615 1.00 0.00 O ATOM 363 CB VAL A 25 1.136 13.745 -2.677 1.00 0.00 C ATOM 364 CG1 VAL A 25 0.560 15.035 -2.089 1.00 0.00 C ATOM 365 CG2 VAL A 25 1.518 13.935 -4.146 1.00 0.00 C ATOM 0 H VAL A 25 0.968 11.882 -1.058 1.00 0.00 H new ATOM 0 HA VAL A 25 3.035 12.813 -2.564 1.00 0.00 H new ATOM 0 HB VAL A 25 0.361 12.980 -2.629 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.289 15.362 -2.690 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.232 14.853 -1.066 1.00 0.00 H new ATOM 0 HG13 VAL A 25 1.326 15.810 -2.092 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.650 14.284 -4.706 1.00 0.00 H new ATOM 0 HG22 VAL A 25 2.318 14.671 -4.222 1.00 0.00 H new ATOM 0 HG23 VAL A 25 1.859 12.986 -4.559 1.00 0.00 H new ATOM 375 N GLN A 26 2.516 14.765 0.011 1.00 0.00 N ATOM 376 CA GLN A 26 3.105 15.830 0.806 1.00 0.00 C ATOM 377 C GLN A 26 4.621 15.647 0.900 1.00 0.00 C ATOM 378 O GLN A 26 5.375 16.612 0.790 1.00 0.00 O ATOM 379 CB GLN A 26 2.473 15.889 2.198 1.00 0.00 C ATOM 380 CG GLN A 26 0.949 15.780 2.113 1.00 0.00 C ATOM 381 CD GLN A 26 0.275 16.721 3.114 1.00 0.00 C ATOM 382 OE1 GLN A 26 -0.276 16.308 4.120 1.00 0.00 O ATOM 383 NE2 GLN A 26 0.352 18.007 2.782 1.00 0.00 N ATOM 0 H GLN A 26 1.671 14.353 0.408 1.00 0.00 H new ATOM 0 HA GLN A 26 2.903 16.780 0.311 1.00 0.00 H new ATOM 0 HB2 GLN A 26 2.865 15.080 2.814 1.00 0.00 H new ATOM 0 HB3 GLN A 26 2.748 16.824 2.687 1.00 0.00 H new ATOM 0 HG2 GLN A 26 0.619 16.022 1.103 1.00 0.00 H new ATOM 0 HG3 GLN A 26 0.643 14.753 2.311 1.00 0.00 H new ATOM 0 HE21 GLN A 26 0.829 18.285 1.924 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -0.066 18.715 3.385 1.00 0.00 H new ATOM 392 N GLU A 27 5.022 14.400 1.101 1.00 0.00 N ATOM 393 CA GLU A 27 6.435 14.076 1.211 1.00 0.00 C ATOM 394 C GLU A 27 6.841 13.092 0.112 1.00 0.00 C ATOM 395 O GLU A 27 7.886 12.451 0.204 1.00 0.00 O ATOM 396 CB GLU A 27 6.764 13.518 2.597 1.00 0.00 C ATOM 397 CG GLU A 27 7.595 14.514 3.407 1.00 0.00 C ATOM 398 CD GLU A 27 7.315 14.372 4.904 1.00 0.00 C ATOM 399 OE1 GLU A 27 6.171 14.827 5.290 1.00 0.00 O ATOM 400 OE2 GLU A 27 8.161 13.853 5.646 1.00 0.00 O ATOM 0 H GLU A 27 4.393 13.602 1.191 1.00 0.00 H new ATOM 0 HA GLU A 27 7.009 14.993 1.080 1.00 0.00 H new ATOM 0 HB2 GLU A 27 5.841 13.291 3.130 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.311 12.581 2.495 1.00 0.00 H new ATOM 0 HG2 GLU A 27 8.655 14.350 3.215 1.00 0.00 H new ATOM 0 HG3 GLU A 27 7.366 15.530 3.085 1.00 0.00 H new ATOM 407 N ASP A 28 5.993 13.004 -0.902 1.00 0.00 N ATOM 408 CA ASP A 28 6.251 12.110 -2.018 1.00 0.00 C ATOM 409 C ASP A 28 6.884 10.818 -1.494 1.00 0.00 C ATOM 410 O ASP A 28 8.023 10.501 -1.830 1.00 0.00 O ATOM 411 CB ASP A 28 7.222 12.740 -3.017 1.00 0.00 C ATOM 412 CG ASP A 28 7.382 11.977 -4.333 1.00 0.00 C ATOM 413 OD1 ASP A 28 7.895 10.848 -4.359 1.00 0.00 O ATOM 414 OD2 ASP A 28 6.948 12.596 -5.379 1.00 0.00 O ATOM 0 H ASP A 28 5.126 13.537 -0.974 1.00 0.00 H new ATOM 0 HA ASP A 28 5.302 11.910 -2.516 1.00 0.00 H new ATOM 0 HB2 ASP A 28 6.884 13.752 -3.240 1.00 0.00 H new ATOM 0 HB3 ASP A 28 8.200 12.827 -2.544 1.00 0.00 H new ATOM 419 N LYS A 29 6.115 10.108 -0.681 1.00 0.00 N ATOM 420 CA LYS A 29 6.586 8.859 -0.108 1.00 0.00 C ATOM 421 C LYS A 29 5.567 7.754 -0.396 1.00 0.00 C ATOM 422 O LYS A 29 4.439 7.803 0.093 1.00 0.00 O ATOM 423 CB LYS A 29 6.898 9.035 1.380 1.00 0.00 C ATOM 424 CG LYS A 29 8.272 9.677 1.579 1.00 0.00 C ATOM 425 CD LYS A 29 9.107 8.881 2.585 1.00 0.00 C ATOM 426 CE LYS A 29 9.683 9.798 3.667 1.00 0.00 C ATOM 427 NZ LYS A 29 10.581 9.038 4.565 1.00 0.00 N ATOM 0 H LYS A 29 5.170 10.374 -0.406 1.00 0.00 H new ATOM 0 HA LYS A 29 7.524 8.557 -0.573 1.00 0.00 H new ATOM 0 HB2 LYS A 29 6.132 9.655 1.845 1.00 0.00 H new ATOM 0 HB3 LYS A 29 6.870 8.066 1.878 1.00 0.00 H new ATOM 0 HG2 LYS A 29 8.796 9.727 0.625 1.00 0.00 H new ATOM 0 HG3 LYS A 29 8.151 10.702 1.931 1.00 0.00 H new ATOM 0 HD2 LYS A 29 8.489 8.111 3.047 1.00 0.00 H new ATOM 0 HD3 LYS A 29 9.918 8.370 2.066 1.00 0.00 H new ATOM 0 HE2 LYS A 29 10.231 10.618 3.203 1.00 0.00 H new ATOM 0 HE3 LYS A 29 8.873 10.243 4.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 10.963 9.674 5.293 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 10.047 8.271 5.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 11.364 8.634 4.012 1.00 0.00 H new ATOM 440 N PRO A 30 6.012 6.760 -1.210 1.00 0.00 N ATOM 441 CA PRO A 30 5.151 5.646 -1.568 1.00 0.00 C ATOM 442 C PRO A 30 5.002 4.670 -0.400 1.00 0.00 C ATOM 443 O PRO A 30 5.995 4.239 0.185 1.00 0.00 O ATOM 444 CB PRO A 30 5.808 5.017 -2.787 1.00 0.00 C ATOM 445 CG PRO A 30 7.247 5.510 -2.785 1.00 0.00 C ATOM 446 CD PRO A 30 7.341 6.670 -1.808 1.00 0.00 C ATOM 0 HA PRO A 30 4.132 5.959 -1.797 1.00 0.00 H new ATOM 0 HB2 PRO A 30 5.768 3.929 -2.735 1.00 0.00 H new ATOM 0 HB3 PRO A 30 5.295 5.311 -3.703 1.00 0.00 H new ATOM 0 HG2 PRO A 30 7.925 4.708 -2.492 1.00 0.00 H new ATOM 0 HG3 PRO A 30 7.543 5.828 -3.785 1.00 0.00 H new ATOM 0 HD2 PRO A 30 8.104 6.489 -1.051 1.00 0.00 H new ATOM 0 HD3 PRO A 30 7.610 7.596 -2.317 1.00 0.00 H new ATOM 454 N ALA A 31 3.753 4.349 -0.094 1.00 0.00 N ATOM 455 CA ALA A 31 3.461 3.432 0.994 1.00 0.00 C ATOM 456 C ALA A 31 2.053 2.862 0.811 1.00 0.00 C ATOM 457 O ALA A 31 1.069 3.505 1.172 1.00 0.00 O ATOM 458 CB ALA A 31 3.628 4.156 2.331 1.00 0.00 C ATOM 0 H ALA A 31 2.932 4.708 -0.581 1.00 0.00 H new ATOM 0 HA ALA A 31 4.159 2.595 0.988 1.00 0.00 H new ATOM 0 HB1 ALA A 31 3.409 3.468 3.147 1.00 0.00 H new ATOM 0 HB2 ALA A 31 4.653 4.515 2.425 1.00 0.00 H new ATOM 0 HB3 ALA A 31 2.942 5.002 2.375 1.00 0.00 H new ATOM 464 N CYS A 32 2.003 1.663 0.252 1.00 0.00 N ATOM 465 CA CYS A 32 0.731 0.999 0.016 1.00 0.00 C ATOM 466 C CYS A 32 0.471 0.036 1.176 1.00 0.00 C ATOM 467 O CYS A 32 1.404 -0.552 1.722 1.00 0.00 O ATOM 468 CB CYS A 32 0.709 0.284 -1.336 1.00 0.00 C ATOM 469 SG CYS A 32 1.227 -1.470 -1.285 1.00 0.00 S ATOM 0 H CYS A 32 2.822 1.133 -0.045 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.068 1.740 -0.026 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.300 0.338 -1.744 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.360 0.821 -2.026 1.00 0.00 H new ATOM 474 N VAL A 33 -0.802 -0.097 1.518 1.00 0.00 N ATOM 475 CA VAL A 33 -1.197 -0.979 2.603 1.00 0.00 C ATOM 476 C VAL A 33 -1.216 -2.423 2.099 1.00 0.00 C ATOM 477 O VAL A 33 -1.712 -2.698 1.008 1.00 0.00 O ATOM 478 CB VAL A 33 -2.542 -0.530 3.180 1.00 0.00 C ATOM 479 CG1 VAL A 33 -2.862 -1.280 4.474 1.00 0.00 C ATOM 480 CG2 VAL A 33 -2.565 0.983 3.403 1.00 0.00 C ATOM 0 H VAL A 33 -1.573 0.391 1.063 1.00 0.00 H new ATOM 0 HA VAL A 33 -0.475 -0.928 3.418 1.00 0.00 H new ATOM 0 HB VAL A 33 -3.316 -0.773 2.452 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -3.823 -0.942 4.863 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -2.909 -2.350 4.272 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -2.083 -1.083 5.211 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -3.531 1.276 3.813 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -1.775 1.260 4.101 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -2.405 1.493 2.453 1.00 0.00 H new ATOM 490 N CYS A 34 -0.668 -3.310 2.919 1.00 0.00 N ATOM 491 CA CYS A 34 -0.615 -4.719 2.570 1.00 0.00 C ATOM 492 C CYS A 34 -1.973 -5.345 2.894 1.00 0.00 C ATOM 493 O CYS A 34 -2.155 -6.553 2.747 1.00 0.00 O ATOM 494 CB CYS A 34 0.530 -5.436 3.287 1.00 0.00 C ATOM 495 SG CYS A 34 1.596 -6.454 2.202 1.00 0.00 S ATOM 0 H CYS A 34 -0.257 -3.079 3.824 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.412 -4.826 1.504 1.00 0.00 H new ATOM 0 HB2 CYS A 34 1.150 -4.692 3.787 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.110 -6.075 4.064 1.00 0.00 H new ATOM 500 N HIS A 35 -2.892 -4.496 3.330 1.00 0.00 N ATOM 501 CA HIS A 35 -4.228 -4.951 3.676 1.00 0.00 C ATOM 502 C HIS A 35 -4.149 -5.926 4.852 1.00 0.00 C ATOM 503 O HIS A 35 -4.461 -7.106 4.707 1.00 0.00 O ATOM 504 CB HIS A 35 -4.931 -5.549 2.456 1.00 0.00 C ATOM 505 CG HIS A 35 -6.205 -4.837 2.072 1.00 0.00 C ATOM 506 ND1 HIS A 35 -6.277 -3.465 1.906 1.00 0.00 N ATOM 507 CD2 HIS A 35 -7.456 -5.321 1.820 1.00 0.00 C ATOM 508 CE1 HIS A 35 -7.519 -3.148 1.572 1.00 0.00 C ATOM 509 NE2 HIS A 35 -8.249 -4.299 1.520 1.00 0.00 N ATOM 0 H HIS A 35 -2.738 -3.495 3.452 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.835 -4.103 3.992 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -4.246 -5.529 1.608 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -5.158 -6.596 2.657 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -5.505 -2.809 2.021 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -7.751 -6.359 1.858 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -7.889 -2.153 1.375 1.00 0.00 H new ATOM 517 N SER A 36 -3.729 -5.396 5.992 1.00 0.00 N ATOM 518 CA SER A 36 -3.605 -6.204 7.193 1.00 0.00 C ATOM 519 C SER A 36 -4.681 -7.292 7.204 1.00 0.00 C ATOM 520 O SER A 36 -5.872 -6.994 7.124 1.00 0.00 O ATOM 521 CB SER A 36 -3.710 -5.341 8.451 1.00 0.00 C ATOM 522 OG SER A 36 -2.914 -5.853 9.517 1.00 0.00 O ATOM 0 H SER A 36 -3.470 -4.416 6.109 1.00 0.00 H new ATOM 0 HA SER A 36 -2.621 -6.674 7.189 1.00 0.00 H new ATOM 0 HB2 SER A 36 -3.395 -4.323 8.220 1.00 0.00 H new ATOM 0 HB3 SER A 36 -4.751 -5.288 8.769 1.00 0.00 H new ATOM 0 HG SER A 36 -3.006 -5.273 10.302 1.00 0.00 H new ATOM 528 N GLY A 37 -4.223 -8.532 7.305 1.00 0.00 N ATOM 529 CA GLY A 37 -5.131 -9.665 7.327 1.00 0.00 C ATOM 530 C GLY A 37 -4.678 -10.752 6.351 1.00 0.00 C ATOM 531 O GLY A 37 -5.229 -11.851 6.339 1.00 0.00 O ATOM 0 H GLY A 37 -3.235 -8.776 7.372 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -5.181 -10.075 8.336 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -6.137 -9.334 7.067 1.00 0.00 H new ATOM 535 N TYR A 38 -3.676 -10.406 5.554 1.00 0.00 N ATOM 536 CA TYR A 38 -3.142 -11.337 4.576 1.00 0.00 C ATOM 537 C TYR A 38 -1.833 -11.959 5.069 1.00 0.00 C ATOM 538 O TYR A 38 -1.460 -11.792 6.229 1.00 0.00 O ATOM 539 CB TYR A 38 -2.860 -10.513 3.318 1.00 0.00 C ATOM 540 CG TYR A 38 -4.106 -10.202 2.487 1.00 0.00 C ATOM 541 CD1 TYR A 38 -5.226 -9.671 3.093 1.00 0.00 C ATOM 542 CD2 TYR A 38 -4.108 -10.451 1.130 1.00 0.00 C ATOM 543 CE1 TYR A 38 -6.398 -9.378 2.311 1.00 0.00 C ATOM 544 CE2 TYR A 38 -5.281 -10.157 0.346 1.00 0.00 C ATOM 545 CZ TYR A 38 -6.368 -9.635 0.975 1.00 0.00 C ATOM 546 OH TYR A 38 -7.474 -9.358 0.236 1.00 0.00 O ATOM 0 H TYR A 38 -3.221 -9.493 5.567 1.00 0.00 H new ATOM 0 HA TYR A 38 -3.847 -12.148 4.394 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -2.386 -9.575 3.609 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -2.146 -11.052 2.696 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -5.223 -9.475 4.155 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -3.231 -10.866 0.656 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -7.281 -8.964 2.774 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -5.296 -10.347 -0.717 1.00 0.00 H new ATOM 0 HH TYR A 38 -7.867 -8.513 0.539 1.00 0.00 H new ATOM 556 N VAL A 39 -1.171 -12.662 4.162 1.00 0.00 N ATOM 557 CA VAL A 39 0.088 -13.309 4.489 1.00 0.00 C ATOM 558 C VAL A 39 0.907 -13.498 3.210 1.00 0.00 C ATOM 559 O VAL A 39 2.127 -13.344 3.221 1.00 0.00 O ATOM 560 CB VAL A 39 -0.175 -14.621 5.230 1.00 0.00 C ATOM 561 CG1 VAL A 39 1.099 -15.464 5.323 1.00 0.00 C ATOM 562 CG2 VAL A 39 -0.761 -14.359 6.618 1.00 0.00 C ATOM 0 H VAL A 39 -1.483 -12.798 3.200 1.00 0.00 H new ATOM 0 HA VAL A 39 0.675 -12.684 5.161 1.00 0.00 H new ATOM 0 HB VAL A 39 -0.910 -15.187 4.657 1.00 0.00 H new ATOM 0 HG11 VAL A 39 0.884 -16.391 5.854 1.00 0.00 H new ATOM 0 HG12 VAL A 39 1.456 -15.695 4.320 1.00 0.00 H new ATOM 0 HG13 VAL A 39 1.866 -14.907 5.861 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -0.938 -15.308 7.123 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -0.060 -13.763 7.202 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -1.703 -13.819 6.519 1.00 0.00 H new ATOM 572 N GLY A 40 0.202 -13.831 2.138 1.00 0.00 N ATOM 573 CA GLY A 40 0.849 -14.043 0.854 1.00 0.00 C ATOM 574 C GLY A 40 2.097 -13.169 0.718 1.00 0.00 C ATOM 575 O GLY A 40 2.165 -12.083 1.291 1.00 0.00 O ATOM 0 H GLY A 40 -0.810 -13.959 2.132 1.00 0.00 H new ATOM 0 HA2 GLY A 40 1.123 -15.093 0.750 1.00 0.00 H new ATOM 0 HA3 GLY A 40 0.151 -13.814 0.049 1.00 0.00 H new ATOM 579 N ALA A 41 3.055 -13.675 -0.045 1.00 0.00 N ATOM 580 CA ALA A 41 4.297 -12.955 -0.264 1.00 0.00 C ATOM 581 C ALA A 41 4.017 -11.451 -0.261 1.00 0.00 C ATOM 582 O ALA A 41 4.265 -10.772 0.734 1.00 0.00 O ATOM 583 CB ALA A 41 4.937 -13.426 -1.572 1.00 0.00 C ATOM 0 H ALA A 41 2.995 -14.576 -0.519 1.00 0.00 H new ATOM 0 HA ALA A 41 5.006 -13.160 0.538 1.00 0.00 H new ATOM 0 HB1 ALA A 41 5.869 -12.885 -1.736 1.00 0.00 H new ATOM 0 HB2 ALA A 41 5.143 -14.495 -1.512 1.00 0.00 H new ATOM 0 HB3 ALA A 41 4.255 -13.234 -2.401 1.00 0.00 H new ATOM 589 N ARG A 42 3.503 -10.974 -1.386 1.00 0.00 N ATOM 590 CA ARG A 42 3.185 -9.564 -1.525 1.00 0.00 C ATOM 591 C ARG A 42 2.045 -9.180 -0.579 1.00 0.00 C ATOM 592 O ARG A 42 2.226 -8.354 0.315 1.00 0.00 O ATOM 593 CB ARG A 42 2.781 -9.229 -2.962 1.00 0.00 C ATOM 594 CG ARG A 42 3.808 -8.305 -3.619 1.00 0.00 C ATOM 595 CD ARG A 42 4.893 -9.113 -4.336 1.00 0.00 C ATOM 596 NE ARG A 42 4.692 -9.041 -5.800 1.00 0.00 N ATOM 597 CZ ARG A 42 5.169 -8.049 -6.583 1.00 0.00 C ATOM 598 NH1 ARG A 42 6.478 -8.006 -6.911 1.00 0.00 N ATOM 599 NH2 ARG A 42 4.337 -7.123 -7.021 1.00 0.00 N ATOM 0 H ARG A 42 3.299 -11.540 -2.210 1.00 0.00 H new ATOM 0 HA ARG A 42 4.080 -8.996 -1.270 1.00 0.00 H new ATOM 0 HB2 ARG A 42 2.690 -10.148 -3.541 1.00 0.00 H new ATOM 0 HB3 ARG A 42 1.801 -8.751 -2.966 1.00 0.00 H new ATOM 0 HG2 ARG A 42 3.308 -7.648 -4.331 1.00 0.00 H new ATOM 0 HG3 ARG A 42 4.265 -7.667 -2.863 1.00 0.00 H new ATOM 0 HD2 ARG A 42 5.878 -8.726 -4.076 1.00 0.00 H new ATOM 0 HD3 ARG A 42 4.862 -10.152 -4.007 1.00 0.00 H new ATOM 0 HE ARG A 42 4.160 -9.788 -6.246 1.00 0.00 H new ATOM 0 HH11 ARG A 42 7.114 -8.726 -6.567 1.00 0.00 H new ATOM 0 HH12 ARG A 42 6.831 -7.254 -7.503 1.00 0.00 H new ATOM 0 HH21 ARG A 42 3.350 -7.163 -6.767 1.00 0.00 H new ATOM 0 HH22 ARG A 42 4.681 -6.367 -7.613 1.00 0.00 H new ATOM 609 N CYS A 43 0.895 -9.798 -0.809 1.00 0.00 N ATOM 610 CA CYS A 43 -0.274 -9.531 0.012 1.00 0.00 C ATOM 611 C CYS A 43 -1.521 -9.897 -0.796 1.00 0.00 C ATOM 612 O CYS A 43 -2.434 -9.086 -0.936 1.00 0.00 O ATOM 613 CB CYS A 43 -0.310 -8.078 0.490 1.00 0.00 C ATOM 614 SG CYS A 43 0.266 -7.822 2.208 1.00 0.00 S ATOM 0 H CYS A 43 0.748 -10.482 -1.551 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.235 -10.140 0.915 1.00 0.00 H new ATOM 0 HB2 CYS A 43 0.305 -7.475 -0.178 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -1.331 -7.707 0.405 1.00 0.00 H new ATOM 619 N GLU A 44 -1.518 -11.120 -1.307 1.00 0.00 N ATOM 620 CA GLU A 44 -2.638 -11.603 -2.097 1.00 0.00 C ATOM 621 C GLU A 44 -3.379 -12.710 -1.344 1.00 0.00 C ATOM 622 O GLU A 44 -4.608 -12.762 -1.362 1.00 0.00 O ATOM 623 CB GLU A 44 -2.170 -12.091 -3.469 1.00 0.00 C ATOM 624 CG GLU A 44 -3.168 -11.698 -4.560 1.00 0.00 C ATOM 625 CD GLU A 44 -3.340 -12.826 -5.579 1.00 0.00 C ATOM 626 OE1 GLU A 44 -3.317 -14.016 -5.082 1.00 0.00 O ATOM 627 OE2 GLU A 44 -3.487 -12.559 -6.780 1.00 0.00 O ATOM 0 H GLU A 44 -0.758 -11.790 -1.189 1.00 0.00 H new ATOM 0 HA GLU A 44 -3.329 -10.775 -2.259 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -1.192 -11.667 -3.696 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -2.051 -13.174 -3.453 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -4.131 -11.461 -4.108 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -2.823 -10.796 -5.066 1.00 0.00 H new ATOM 634 N HIS A 45 -2.602 -13.568 -0.701 1.00 0.00 N ATOM 635 CA HIS A 45 -3.169 -14.671 0.056 1.00 0.00 C ATOM 636 C HIS A 45 -3.638 -14.168 1.423 1.00 0.00 C ATOM 637 O HIS A 45 -3.257 -13.079 1.851 1.00 0.00 O ATOM 638 CB HIS A 45 -2.173 -15.828 0.160 1.00 0.00 C ATOM 639 CG HIS A 45 -2.310 -16.856 -0.938 1.00 0.00 C ATOM 640 ND1 HIS A 45 -3.532 -17.223 -1.473 1.00 0.00 N ATOM 641 CD2 HIS A 45 -1.366 -17.589 -1.595 1.00 0.00 C ATOM 642 CE1 HIS A 45 -3.321 -18.137 -2.409 1.00 0.00 C ATOM 643 NE2 HIS A 45 -1.978 -18.363 -2.483 1.00 0.00 N ATOM 0 H HIS A 45 -1.583 -13.522 -0.688 1.00 0.00 H new ATOM 0 HA HIS A 45 -4.041 -15.065 -0.467 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -1.160 -15.425 0.142 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -2.303 -16.321 1.124 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -0.301 -17.547 -1.422 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -4.080 -18.619 -3.008 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -1.520 -19.018 -3.116 1.00 0.00 H new ATOM 651 N ALA A 46 -4.457 -14.984 2.069 1.00 0.00 N ATOM 652 CA ALA A 46 -4.981 -14.636 3.378 1.00 0.00 C ATOM 653 C ALA A 46 -4.990 -15.880 4.267 1.00 0.00 C ATOM 654 O ALA A 46 -5.645 -16.871 3.950 1.00 0.00 O ATOM 655 CB ALA A 46 -6.374 -14.021 3.223 1.00 0.00 C ATOM 0 H ALA A 46 -4.771 -15.886 1.710 1.00 0.00 H new ATOM 0 HA ALA A 46 -4.347 -13.892 3.859 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -6.768 -13.760 4.205 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -6.309 -13.124 2.608 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -7.039 -14.741 2.746 1.00 0.00 H new ATOM 661 N ASP A 47 -4.252 -15.789 5.365 1.00 0.00 N ATOM 662 CA ASP A 47 -4.166 -16.895 6.303 1.00 0.00 C ATOM 663 C ASP A 47 -5.575 -17.298 6.741 1.00 0.00 C ATOM 664 O ASP A 47 -6.526 -16.537 6.562 1.00 0.00 O ATOM 665 CB ASP A 47 -3.377 -16.498 7.552 1.00 0.00 C ATOM 666 CG ASP A 47 -2.766 -17.665 8.330 1.00 0.00 C ATOM 667 OD1 ASP A 47 -3.317 -18.812 8.115 1.00 0.00 O ATOM 668 OD2 ASP A 47 -1.811 -17.489 9.100 1.00 0.00 O ATOM 0 H ASP A 47 -3.708 -14.966 5.625 1.00 0.00 H new ATOM 0 HA ASP A 47 -3.659 -17.721 5.804 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -2.577 -15.819 7.257 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -4.037 -15.943 8.219 1.00 0.00 H new