USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 242 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 34 TYR OH : rot -154:sc= 0.426 USER MOD Set 1.2: A 36 GLN : amide:sc= 0.286 K(o=0.71,f=-0.46) USER MOD Set 2.1: A 26 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 28 GLN : amide:sc= -0.457 X(o=-0.46,f=-0.45) USER MOD Set 3.1: A 4 GLN : amide:sc= 0.0744 K(o=0.57,f=-2.2!) USER MOD Set 3.2: A 15 TYR OH : rot -13:sc= 0.498 USER MOD Set 4.1: A 1 SER OG : rot 31:sc= 0.585 USER MOD Set 4.2: A 19 LYS NZ :NH3+ 177:sc= 0.0534 (180deg=0) USER MOD Set 4.3: A 20 THR OG1 : rot 125:sc= 0.356 USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 33:sc= 0.428 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.338 USER MOD Single : A 6 HIS : no HD1:sc= -1.79 K(o=-1.8,f=-1.3) USER MOD Single : A 9 GLN : amide:sc= 0.106 K(o=0.11,f=-0.62) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc=-0.00366 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot -2:sc= 0.708 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -1.07 K(o=-1.1,f=-0.03) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot -80:sc= 0.0873 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -7.125 9.532 -5.945 1.00 0.00 N ATOM 2 CA SER A 1 -6.542 8.612 -4.951 1.00 0.00 C ATOM 3 C SER A 1 -5.900 9.373 -3.787 1.00 0.00 C ATOM 4 O SER A 1 -4.946 10.127 -3.983 1.00 0.00 O ATOM 5 CB SER A 1 -5.550 7.631 -5.604 1.00 0.00 C ATOM 6 OG SER A 1 -4.476 8.308 -6.224 1.00 0.00 O ATOM 0 H1 SER A 1 -7.551 8.983 -6.719 1.00 0.00 H new ATOM 0 H2 SER A 1 -7.857 10.115 -5.491 1.00 0.00 H new ATOM 0 H3 SER A 1 -6.379 10.148 -6.327 1.00 0.00 H new ATOM 0 HA SER A 1 -7.359 8.020 -4.538 1.00 0.00 H new ATOM 0 HB2 SER A 1 -5.162 6.949 -4.848 1.00 0.00 H new ATOM 0 HB3 SER A 1 -6.072 7.024 -6.343 1.00 0.00 H new ATOM 0 HG SER A 1 -4.286 9.136 -5.736 1.00 0.00 H new ATOM 14 N CYS A 2 -6.432 9.144 -2.577 1.00 0.00 N ATOM 15 CA CYS A 2 -5.951 9.674 -1.305 1.00 0.00 C ATOM 16 C CYS A 2 -4.426 9.506 -1.126 1.00 0.00 C ATOM 17 O CYS A 2 -3.867 8.466 -1.470 1.00 0.00 O ATOM 18 CB CYS A 2 -6.777 9.097 -0.123 1.00 0.00 C ATOM 19 SG CYS A 2 -7.571 7.442 -0.187 1.00 0.00 S ATOM 0 H CYS A 2 -7.254 8.551 -2.460 1.00 0.00 H new ATOM 0 HA CYS A 2 -6.112 10.752 -1.312 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.118 9.093 0.745 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -7.570 9.815 0.083 1.00 0.00 H new ATOM 24 N THR A 3 -3.748 10.541 -0.600 1.00 0.00 N ATOM 25 CA THR A 3 -2.330 10.505 -0.248 1.00 0.00 C ATOM 26 C THR A 3 -2.200 9.672 1.031 1.00 0.00 C ATOM 27 O THR A 3 -2.362 10.166 2.146 1.00 0.00 O ATOM 28 CB THR A 3 -1.726 11.915 -0.111 1.00 0.00 C ATOM 29 OG1 THR A 3 -2.404 12.678 0.869 1.00 0.00 O ATOM 30 CG2 THR A 3 -1.747 12.672 -1.448 1.00 0.00 C ATOM 0 H THR A 3 -4.186 11.442 -0.406 1.00 0.00 H new ATOM 0 HA THR A 3 -1.753 10.041 -1.048 1.00 0.00 H new ATOM 0 HB THR A 3 -0.690 11.779 0.201 1.00 0.00 H new ATOM 0 HG1 THR A 3 -2.724 12.086 1.581 1.00 0.00 H new ATOM 0 HG21 THR A 3 -1.313 13.663 -1.312 1.00 0.00 H new ATOM 0 HG22 THR A 3 -1.167 12.120 -2.188 1.00 0.00 H new ATOM 0 HG23 THR A 3 -2.776 12.771 -1.794 1.00 0.00 H new ATOM 38 N GLN A 4 -1.977 8.375 0.818 1.00 0.00 N ATOM 39 CA GLN A 4 -2.122 7.298 1.783 1.00 0.00 C ATOM 40 C GLN A 4 -0.815 7.163 2.575 1.00 0.00 C ATOM 41 O GLN A 4 0.259 7.193 1.976 1.00 0.00 O ATOM 42 CB GLN A 4 -2.543 6.041 1.000 1.00 0.00 C ATOM 43 CG GLN A 4 -2.334 4.661 1.573 1.00 0.00 C ATOM 44 CD GLN A 4 -3.239 4.341 2.752 1.00 0.00 C ATOM 45 OE1 GLN A 4 -3.170 4.977 3.802 1.00 0.00 O ATOM 46 NE2 GLN A 4 -4.097 3.341 2.561 1.00 0.00 N ATOM 0 H GLN A 4 -1.671 8.033 -0.093 1.00 0.00 H new ATOM 0 HA GLN A 4 -2.894 7.484 2.530 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -3.607 6.140 0.786 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -2.022 6.072 0.043 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -2.501 3.923 0.788 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -1.295 4.562 1.887 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -4.113 2.846 1.669 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -4.739 3.070 3.306 1.00 0.00 H new ATOM 55 N THR A 5 -0.882 7.068 3.915 1.00 0.00 N ATOM 56 CA THR A 5 0.282 7.214 4.781 1.00 0.00 C ATOM 57 C THR A 5 1.266 6.055 4.641 1.00 0.00 C ATOM 58 O THR A 5 1.042 5.067 3.938 1.00 0.00 O ATOM 59 CB THR A 5 -0.152 7.432 6.250 1.00 0.00 C ATOM 60 OG1 THR A 5 0.927 7.677 7.133 1.00 0.00 O ATOM 61 CG2 THR A 5 -1.021 6.297 6.816 1.00 0.00 C ATOM 0 H THR A 5 -1.750 6.887 4.420 1.00 0.00 H new ATOM 0 HA THR A 5 0.820 8.104 4.454 1.00 0.00 H new ATOM 0 HB THR A 5 -0.762 8.334 6.196 1.00 0.00 H new ATOM 0 HG1 THR A 5 0.583 7.807 8.041 1.00 0.00 H new ATOM 0 HG21 THR A 5 -1.285 6.522 7.849 1.00 0.00 H new ATOM 0 HG22 THR A 5 -1.930 6.203 6.221 1.00 0.00 H new ATOM 0 HG23 THR A 5 -0.465 5.360 6.779 1.00 0.00 H new ATOM 69 N HIS A 6 2.361 6.219 5.381 1.00 0.00 N ATOM 70 CA HIS A 6 3.364 5.194 5.614 1.00 0.00 C ATOM 71 C HIS A 6 2.709 4.060 6.401 1.00 0.00 C ATOM 72 O HIS A 6 2.048 4.306 7.410 1.00 0.00 O ATOM 73 CB HIS A 6 4.580 5.801 6.334 1.00 0.00 C ATOM 74 CG HIS A 6 5.715 4.847 6.662 1.00 0.00 C ATOM 75 ND1 HIS A 6 6.773 5.218 7.480 1.00 0.00 N ATOM 76 CD2 HIS A 6 6.015 3.562 6.264 1.00 0.00 C ATOM 77 CE1 HIS A 6 7.623 4.178 7.539 1.00 0.00 C ATOM 78 NE2 HIS A 6 7.214 3.132 6.821 1.00 0.00 N ATOM 0 H HIS A 6 2.577 7.100 5.848 1.00 0.00 H new ATOM 0 HA HIS A 6 3.739 4.786 4.675 1.00 0.00 H new ATOM 0 HB2 HIS A 6 4.978 6.605 5.715 1.00 0.00 H new ATOM 0 HB3 HIS A 6 4.236 6.255 7.263 1.00 0.00 H new ATOM 0 HD2 HIS A 6 5.399 2.967 5.606 1.00 0.00 H new ATOM 0 HE1 HIS A 6 8.541 4.189 8.108 1.00 0.00 H new ATOM 0 HE2 HIS A 6 7.673 2.228 6.707 1.00 0.00 H new ATOM 86 N TRP A 7 2.840 2.841 5.863 1.00 0.00 N ATOM 87 CA TRP A 7 2.071 1.657 6.261 1.00 0.00 C ATOM 88 C TRP A 7 0.588 1.883 5.908 1.00 0.00 C ATOM 89 O TRP A 7 -0.129 2.566 6.640 1.00 0.00 O ATOM 90 CB TRP A 7 2.265 1.257 7.740 1.00 0.00 C ATOM 91 CG TRP A 7 3.648 0.883 8.201 1.00 0.00 C ATOM 92 CD1 TRP A 7 4.218 -0.344 8.147 1.00 0.00 C ATOM 93 CD2 TRP A 7 4.604 1.717 8.913 1.00 0.00 C ATOM 94 NE1 TRP A 7 5.449 -0.328 8.777 1.00 0.00 N ATOM 95 CE2 TRP A 7 5.741 0.928 9.266 1.00 0.00 C ATOM 96 CE3 TRP A 7 4.603 3.065 9.321 1.00 0.00 C ATOM 97 CZ2 TRP A 7 6.830 1.463 9.983 1.00 0.00 C ATOM 98 CZ3 TRP A 7 5.666 3.608 10.075 1.00 0.00 C ATOM 99 CH2 TRP A 7 6.783 2.809 10.400 1.00 0.00 C ATOM 0 H TRP A 7 3.506 2.646 5.115 1.00 0.00 H new ATOM 0 HA TRP A 7 2.454 0.805 5.700 1.00 0.00 H new ATOM 0 HB2 TRP A 7 1.922 2.087 8.357 1.00 0.00 H new ATOM 0 HB3 TRP A 7 1.606 0.413 7.946 1.00 0.00 H new ATOM 0 HD1 TRP A 7 3.775 -1.211 7.679 1.00 0.00 H new ATOM 0 HE1 TRP A 7 6.061 -1.139 8.868 1.00 0.00 H new ATOM 0 HE3 TRP A 7 3.770 3.698 9.051 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 7.690 0.850 10.210 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 5.624 4.636 10.403 1.00 0.00 H new ATOM 0 HH2 TRP A 7 7.601 3.228 10.967 1.00 0.00 H new ATOM 110 N GLY A 8 0.143 1.344 4.766 1.00 0.00 N ATOM 111 CA GLY A 8 -1.127 1.661 4.129 1.00 0.00 C ATOM 112 C GLY A 8 -1.252 0.776 2.901 1.00 0.00 C ATOM 113 O GLY A 8 -0.465 0.904 1.965 1.00 0.00 O ATOM 0 H GLY A 8 0.682 0.651 4.247 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.955 1.485 4.815 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.164 2.714 3.849 1.00 0.00 H new ATOM 117 N GLN A 9 -2.234 -0.133 2.912 1.00 0.00 N ATOM 118 CA GLN A 9 -2.472 -1.068 1.821 1.00 0.00 C ATOM 119 C GLN A 9 -2.702 -0.293 0.516 1.00 0.00 C ATOM 120 O GLN A 9 -3.286 0.791 0.527 1.00 0.00 O ATOM 121 CB GLN A 9 -3.626 -2.012 2.189 1.00 0.00 C ATOM 122 CG GLN A 9 -3.629 -3.277 1.320 1.00 0.00 C ATOM 123 CD GLN A 9 -4.710 -4.276 1.749 1.00 0.00 C ATOM 124 OE1 GLN A 9 -5.697 -3.908 2.384 1.00 0.00 O ATOM 125 NE2 GLN A 9 -4.518 -5.558 1.426 1.00 0.00 N ATOM 0 H GLN A 9 -2.888 -0.236 3.688 1.00 0.00 H new ATOM 0 HA GLN A 9 -1.598 -1.698 1.657 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.545 -2.293 3.239 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -4.575 -1.489 2.072 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -3.788 -2.999 0.278 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -2.652 -3.756 1.377 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -3.689 -5.832 0.898 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -5.200 -6.262 1.707 1.00 0.00 H new ATOM 134 N CYS A 10 -2.152 -0.815 -0.584 1.00 0.00 N ATOM 135 CA CYS A 10 -2.058 -0.146 -1.876 1.00 0.00 C ATOM 136 C CYS A 10 -2.449 -1.105 -3.006 1.00 0.00 C ATOM 137 O CYS A 10 -3.188 -0.714 -3.909 1.00 0.00 O ATOM 138 CB CYS A 10 -0.642 0.436 -2.056 1.00 0.00 C ATOM 139 SG CYS A 10 0.765 -0.713 -1.962 1.00 0.00 S ATOM 0 H CYS A 10 -1.746 -1.751 -0.595 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.762 0.685 -1.914 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.605 0.933 -3.026 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.497 1.206 -1.298 1.00 0.00 H new ATOM 144 N GLY A 11 -1.982 -2.361 -2.929 1.00 0.00 N ATOM 145 CA GLY A 11 -2.427 -3.460 -3.783 1.00 0.00 C ATOM 146 C GLY A 11 -3.415 -4.332 -3.002 1.00 0.00 C ATOM 147 O GLY A 11 -4.281 -3.808 -2.300 1.00 0.00 O ATOM 0 H GLY A 11 -1.269 -2.641 -2.255 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.901 -3.069 -4.683 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.573 -4.056 -4.105 1.00 0.00 H new ATOM 151 N GLY A 12 -3.281 -5.661 -3.118 1.00 0.00 N ATOM 152 CA GLY A 12 -4.074 -6.632 -2.376 1.00 0.00 C ATOM 153 C GLY A 12 -5.461 -6.835 -2.995 1.00 0.00 C ATOM 154 O GLY A 12 -6.196 -5.869 -3.204 1.00 0.00 O ATOM 0 H GLY A 12 -2.602 -6.092 -3.745 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.546 -7.585 -2.348 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -4.183 -6.298 -1.344 1.00 0.00 H new ATOM 158 N ILE A 13 -5.824 -8.099 -3.266 1.00 0.00 N ATOM 159 CA ILE A 13 -7.112 -8.487 -3.835 1.00 0.00 C ATOM 160 C ILE A 13 -8.199 -8.278 -2.771 1.00 0.00 C ATOM 161 O ILE A 13 -8.187 -8.942 -1.734 1.00 0.00 O ATOM 162 CB ILE A 13 -7.068 -9.943 -4.357 1.00 0.00 C ATOM 163 CG1 ILE A 13 -5.994 -10.092 -5.457 1.00 0.00 C ATOM 164 CG2 ILE A 13 -8.446 -10.377 -4.894 1.00 0.00 C ATOM 165 CD1 ILE A 13 -5.798 -11.540 -5.927 1.00 0.00 C ATOM 0 H ILE A 13 -5.210 -8.894 -3.089 1.00 0.00 H new ATOM 0 HA ILE A 13 -7.346 -7.863 -4.697 1.00 0.00 H new ATOM 0 HB ILE A 13 -6.806 -10.593 -3.522 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -6.272 -9.475 -6.312 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -5.045 -9.708 -5.082 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -8.389 -11.404 -5.255 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -9.184 -10.314 -4.095 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -8.741 -9.720 -5.713 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -5.030 -11.571 -6.700 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -5.490 -12.158 -5.084 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -6.735 -11.921 -6.332 1.00 0.00 H new ATOM 177 N GLY A 14 -9.124 -7.346 -3.041 1.00 0.00 N ATOM 178 CA GLY A 14 -10.207 -6.973 -2.101 1.00 0.00 C ATOM 179 C GLY A 14 -10.188 -5.460 -1.870 1.00 0.00 C ATOM 180 O GLY A 14 -11.195 -4.786 -2.088 1.00 0.00 O ATOM 0 H GLY A 14 -9.148 -6.825 -3.917 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -11.173 -7.277 -2.504 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -10.077 -7.497 -1.154 1.00 0.00 H new ATOM 184 N TYR A 15 -9.033 -4.934 -1.433 1.00 0.00 N ATOM 185 CA TYR A 15 -8.798 -3.513 -1.187 1.00 0.00 C ATOM 186 C TYR A 15 -8.883 -2.734 -2.506 1.00 0.00 C ATOM 187 O TYR A 15 -8.149 -3.030 -3.449 1.00 0.00 O ATOM 188 CB TYR A 15 -7.430 -3.336 -0.510 1.00 0.00 C ATOM 189 CG TYR A 15 -7.020 -1.899 -0.200 1.00 0.00 C ATOM 190 CD1 TYR A 15 -6.280 -1.151 -1.146 1.00 0.00 C ATOM 191 CD2 TYR A 15 -7.324 -1.321 1.057 1.00 0.00 C ATOM 192 CE1 TYR A 15 -5.890 0.173 -0.856 1.00 0.00 C ATOM 193 CE2 TYR A 15 -6.915 -0.002 1.353 1.00 0.00 C ATOM 194 CZ TYR A 15 -6.252 0.766 0.371 1.00 0.00 C ATOM 195 OH TYR A 15 -5.945 2.074 0.615 1.00 0.00 O ATOM 0 H TYR A 15 -8.214 -5.509 -1.237 1.00 0.00 H new ATOM 0 HA TYR A 15 -9.563 -3.116 -0.520 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -7.432 -3.902 0.422 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -6.669 -3.780 -1.151 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -6.013 -1.595 -2.093 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -7.871 -1.892 1.793 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -5.313 0.734 -1.576 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -7.109 0.418 2.329 1.00 0.00 H new ATOM 0 HH TYR A 15 -5.300 2.389 -0.053 1.00 0.00 H new ATOM 205 N SER A 16 -9.787 -1.745 -2.554 1.00 0.00 N ATOM 206 CA SER A 16 -10.037 -0.879 -3.699 1.00 0.00 C ATOM 207 C SER A 16 -10.036 0.575 -3.211 1.00 0.00 C ATOM 208 O SER A 16 -11.083 1.216 -3.130 1.00 0.00 O ATOM 209 CB SER A 16 -11.353 -1.283 -4.390 1.00 0.00 C ATOM 210 OG SER A 16 -11.281 -2.610 -4.871 1.00 0.00 O ATOM 0 H SER A 16 -10.386 -1.523 -1.759 1.00 0.00 H new ATOM 0 HA SER A 16 -9.255 -0.984 -4.451 1.00 0.00 H new ATOM 0 HB2 SER A 16 -12.181 -1.191 -3.687 1.00 0.00 H new ATOM 0 HB3 SER A 16 -11.559 -0.603 -5.216 1.00 0.00 H new ATOM 0 HG SER A 16 -12.127 -2.847 -5.305 1.00 0.00 H new ATOM 216 N GLY A 17 -8.838 1.081 -2.883 1.00 0.00 N ATOM 217 CA GLY A 17 -8.599 2.439 -2.411 1.00 0.00 C ATOM 218 C GLY A 17 -7.190 2.912 -2.777 1.00 0.00 C ATOM 219 O GLY A 17 -6.493 2.276 -3.571 1.00 0.00 O ATOM 0 H GLY A 17 -7.982 0.530 -2.944 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -9.336 3.113 -2.846 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -8.730 2.479 -1.330 1.00 0.00 H new ATOM 223 N CYS A 18 -6.781 4.047 -2.191 1.00 0.00 N ATOM 224 CA CYS A 18 -5.494 4.686 -2.381 1.00 0.00 C ATOM 225 C CYS A 18 -4.275 3.757 -2.409 1.00 0.00 C ATOM 226 O CYS A 18 -3.958 3.098 -1.420 1.00 0.00 O ATOM 227 CB CYS A 18 -5.322 5.906 -1.460 1.00 0.00 C ATOM 228 SG CYS A 18 -6.135 6.025 0.159 1.00 0.00 S ATOM 0 H CYS A 18 -7.377 4.560 -1.542 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.522 5.052 -3.407 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.252 6.014 -1.281 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.639 6.777 -2.033 1.00 0.00 H new ATOM 233 N LYS A 19 -3.590 3.776 -3.565 1.00 0.00 N ATOM 234 CA LYS A 19 -2.287 3.183 -3.824 1.00 0.00 C ATOM 235 C LYS A 19 -1.142 4.186 -3.614 1.00 0.00 C ATOM 236 O LYS A 19 -0.027 3.769 -3.302 1.00 0.00 O ATOM 237 CB LYS A 19 -2.233 2.520 -5.219 1.00 0.00 C ATOM 238 CG LYS A 19 -2.203 3.457 -6.438 1.00 0.00 C ATOM 239 CD LYS A 19 -3.607 3.946 -6.829 1.00 0.00 C ATOM 240 CE LYS A 19 -3.582 4.707 -8.152 1.00 0.00 C ATOM 241 NZ LYS A 19 -2.921 6.016 -8.013 1.00 0.00 N ATOM 0 H LYS A 19 -3.966 4.240 -4.392 1.00 0.00 H new ATOM 0 HA LYS A 19 -2.142 2.392 -3.088 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -1.348 1.885 -5.258 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.099 1.865 -5.316 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -1.569 4.316 -6.218 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -1.753 2.936 -7.283 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -4.282 3.094 -6.910 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -4.001 4.591 -6.044 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -3.061 4.114 -8.904 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -4.602 4.850 -8.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -2.877 6.483 -8.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -3.462 6.610 -7.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -1.957 5.881 -7.647 1.00 0.00 H new ATOM 255 N THR A 20 -1.410 5.491 -3.801 1.00 0.00 N ATOM 256 CA THR A 20 -0.449 6.587 -3.715 1.00 0.00 C ATOM 257 C THR A 20 0.080 6.738 -2.278 1.00 0.00 C ATOM 258 O THR A 20 -0.468 7.496 -1.479 1.00 0.00 O ATOM 259 CB THR A 20 -1.099 7.884 -4.249 1.00 0.00 C ATOM 260 OG1 THR A 20 -1.587 7.677 -5.562 1.00 0.00 O ATOM 261 CG2 THR A 20 -0.109 9.060 -4.280 1.00 0.00 C ATOM 0 H THR A 20 -2.350 5.817 -4.027 1.00 0.00 H new ATOM 0 HA THR A 20 0.417 6.367 -4.339 1.00 0.00 H new ATOM 0 HB THR A 20 -1.913 8.133 -3.568 1.00 0.00 H new ATOM 0 HG1 THR A 20 -2.538 7.913 -5.599 1.00 0.00 H new ATOM 0 HG21 THR A 20 -0.611 9.949 -4.662 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.256 9.255 -3.272 1.00 0.00 H new ATOM 0 HG23 THR A 20 0.731 8.811 -4.928 1.00 0.00 H new ATOM 269 N CYS A 21 1.176 6.030 -1.977 1.00 0.00 N ATOM 270 CA CYS A 21 1.970 6.124 -0.752 1.00 0.00 C ATOM 271 C CYS A 21 2.558 7.538 -0.613 1.00 0.00 C ATOM 272 O CYS A 21 2.953 8.137 -1.615 1.00 0.00 O ATOM 273 CB CYS A 21 3.054 5.046 -0.832 1.00 0.00 C ATOM 274 SG CYS A 21 2.399 3.370 -1.066 1.00 0.00 S ATOM 0 H CYS A 21 1.552 5.336 -2.623 1.00 0.00 H new ATOM 0 HA CYS A 21 1.361 5.956 0.136 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.728 5.281 -1.655 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.647 5.071 0.082 1.00 0.00 H new ATOM 279 N THR A 22 2.597 8.085 0.614 1.00 0.00 N ATOM 280 CA THR A 22 3.024 9.464 0.864 1.00 0.00 C ATOM 281 C THR A 22 4.537 9.613 0.611 1.00 0.00 C ATOM 282 O THR A 22 5.244 8.629 0.392 1.00 0.00 O ATOM 283 CB THR A 22 2.600 9.901 2.282 1.00 0.00 C ATOM 284 OG1 THR A 22 2.765 11.298 2.435 1.00 0.00 O ATOM 285 CG2 THR A 22 3.373 9.178 3.393 1.00 0.00 C ATOM 0 H THR A 22 2.332 7.579 1.459 1.00 0.00 H new ATOM 0 HA THR A 22 2.527 10.136 0.165 1.00 0.00 H new ATOM 0 HB THR A 22 1.550 9.628 2.384 1.00 0.00 H new ATOM 0 HG1 THR A 22 2.491 11.563 3.338 1.00 0.00 H new ATOM 0 HG21 THR A 22 3.028 9.530 4.365 1.00 0.00 H new ATOM 0 HG22 THR A 22 3.203 8.104 3.315 1.00 0.00 H new ATOM 0 HG23 THR A 22 4.438 9.385 3.289 1.00 0.00 H new ATOM 293 N SER A 23 5.034 10.855 0.636 1.00 0.00 N ATOM 294 CA SER A 23 6.442 11.172 0.398 1.00 0.00 C ATOM 295 C SER A 23 7.348 10.441 1.403 1.00 0.00 C ATOM 296 O SER A 23 7.147 10.552 2.612 1.00 0.00 O ATOM 297 CB SER A 23 6.647 12.695 0.446 1.00 0.00 C ATOM 298 OG SER A 23 7.983 13.030 0.131 1.00 0.00 O ATOM 0 H SER A 23 4.460 11.677 0.825 1.00 0.00 H new ATOM 0 HA SER A 23 6.723 10.822 -0.595 1.00 0.00 H new ATOM 0 HB2 SER A 23 5.970 13.180 -0.257 1.00 0.00 H new ATOM 0 HB3 SER A 23 6.398 13.069 1.439 1.00 0.00 H new ATOM 0 HG SER A 23 8.093 14.003 0.165 1.00 0.00 H new ATOM 304 N GLY A 24 8.316 9.668 0.882 1.00 0.00 N ATOM 305 CA GLY A 24 9.170 8.760 1.642 1.00 0.00 C ATOM 306 C GLY A 24 8.841 7.287 1.356 1.00 0.00 C ATOM 307 O GLY A 24 9.749 6.456 1.332 1.00 0.00 O ATOM 0 H GLY A 24 8.527 9.663 -0.116 1.00 0.00 H new ATOM 0 HA2 GLY A 24 10.214 8.953 1.396 1.00 0.00 H new ATOM 0 HA3 GLY A 24 9.052 8.958 2.707 1.00 0.00 H new ATOM 311 N THR A 25 7.551 6.963 1.161 1.00 0.00 N ATOM 312 CA THR A 25 7.034 5.603 0.985 1.00 0.00 C ATOM 313 C THR A 25 6.614 5.343 -0.466 1.00 0.00 C ATOM 314 O THR A 25 6.119 6.238 -1.152 1.00 0.00 O ATOM 315 CB THR A 25 5.890 5.326 1.969 1.00 0.00 C ATOM 316 OG1 THR A 25 4.843 6.271 1.869 1.00 0.00 O ATOM 317 CG2 THR A 25 6.446 5.333 3.394 1.00 0.00 C ATOM 0 H THR A 25 6.817 7.670 1.121 1.00 0.00 H new ATOM 0 HA THR A 25 7.840 4.904 1.209 1.00 0.00 H new ATOM 0 HB THR A 25 5.469 4.352 1.719 1.00 0.00 H new ATOM 0 HG1 THR A 25 5.078 6.950 1.202 1.00 0.00 H new ATOM 0 HG21 THR A 25 5.639 5.137 4.100 1.00 0.00 H new ATOM 0 HG22 THR A 25 7.209 4.560 3.491 1.00 0.00 H new ATOM 0 HG23 THR A 25 6.887 6.307 3.608 1.00 0.00 H new ATOM 325 N THR A 26 6.814 4.094 -0.910 1.00 0.00 N ATOM 326 CA THR A 26 6.396 3.548 -2.199 1.00 0.00 C ATOM 327 C THR A 26 5.572 2.274 -1.962 1.00 0.00 C ATOM 328 O THR A 26 5.771 1.580 -0.964 1.00 0.00 O ATOM 329 CB THR A 26 7.626 3.258 -3.084 1.00 0.00 C ATOM 330 OG1 THR A 26 8.483 2.313 -2.468 1.00 0.00 O ATOM 331 CG2 THR A 26 8.418 4.534 -3.404 1.00 0.00 C ATOM 0 H THR A 26 7.301 3.401 -0.342 1.00 0.00 H new ATOM 0 HA THR A 26 5.777 4.277 -2.723 1.00 0.00 H new ATOM 0 HB THR A 26 7.248 2.846 -4.020 1.00 0.00 H new ATOM 0 HG1 THR A 26 9.255 2.144 -3.048 1.00 0.00 H new ATOM 0 HG21 THR A 26 9.275 4.283 -4.029 1.00 0.00 H new ATOM 0 HG22 THR A 26 7.776 5.237 -3.934 1.00 0.00 H new ATOM 0 HG23 THR A 26 8.766 4.988 -2.476 1.00 0.00 H new ATOM 339 N CYS A 27 4.656 1.952 -2.888 1.00 0.00 N ATOM 340 CA CYS A 27 3.813 0.765 -2.794 1.00 0.00 C ATOM 341 C CYS A 27 4.682 -0.483 -2.992 1.00 0.00 C ATOM 342 O CYS A 27 5.184 -0.728 -4.088 1.00 0.00 O ATOM 343 CB CYS A 27 2.641 0.848 -3.786 1.00 0.00 C ATOM 344 SG CYS A 27 1.581 -0.631 -3.834 1.00 0.00 S ATOM 0 H CYS A 27 4.484 2.513 -3.722 1.00 0.00 H new ATOM 0 HA CYS A 27 3.362 0.701 -1.804 1.00 0.00 H new ATOM 0 HB2 CYS A 27 2.026 1.711 -3.530 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.040 1.025 -4.785 1.00 0.00 H new ATOM 349 N GLN A 28 4.861 -1.246 -1.904 1.00 0.00 N ATOM 350 CA GLN A 28 5.681 -2.449 -1.819 1.00 0.00 C ATOM 351 C GLN A 28 4.808 -3.709 -1.760 1.00 0.00 C ATOM 352 O GLN A 28 3.579 -3.644 -1.806 1.00 0.00 O ATOM 353 CB GLN A 28 6.641 -2.351 -0.609 1.00 0.00 C ATOM 354 CG GLN A 28 7.929 -1.545 -0.849 1.00 0.00 C ATOM 355 CD GLN A 28 8.617 -1.834 -2.187 1.00 0.00 C ATOM 356 OE1 GLN A 28 9.322 -2.832 -2.324 1.00 0.00 O ATOM 357 NE2 GLN A 28 8.414 -0.961 -3.178 1.00 0.00 N ATOM 0 H GLN A 28 4.411 -1.023 -1.016 1.00 0.00 H new ATOM 0 HA GLN A 28 6.287 -2.528 -2.722 1.00 0.00 H new ATOM 0 HB2 GLN A 28 6.102 -1.901 0.225 1.00 0.00 H new ATOM 0 HB3 GLN A 28 6.916 -3.360 -0.303 1.00 0.00 H new ATOM 0 HG2 GLN A 28 7.693 -0.482 -0.798 1.00 0.00 H new ATOM 0 HG3 GLN A 28 8.630 -1.755 -0.041 1.00 0.00 H new ATOM 0 HE21 GLN A 28 7.822 -0.145 -3.025 1.00 0.00 H new ATOM 0 HE22 GLN A 28 8.851 -1.111 -4.087 1.00 0.00 H new ATOM 366 N TYR A 29 5.487 -4.864 -1.705 1.00 0.00 N ATOM 367 CA TYR A 29 4.903 -6.195 -1.840 1.00 0.00 C ATOM 368 C TYR A 29 5.640 -7.168 -0.912 1.00 0.00 C ATOM 369 O TYR A 29 6.870 -7.226 -0.936 1.00 0.00 O ATOM 370 CB TYR A 29 5.005 -6.634 -3.313 1.00 0.00 C ATOM 371 CG TYR A 29 4.352 -7.969 -3.645 1.00 0.00 C ATOM 372 CD1 TYR A 29 5.036 -9.179 -3.387 1.00 0.00 C ATOM 373 CD2 TYR A 29 3.095 -8.005 -4.292 1.00 0.00 C ATOM 374 CE1 TYR A 29 4.462 -10.413 -3.755 1.00 0.00 C ATOM 375 CE2 TYR A 29 2.532 -9.238 -4.681 1.00 0.00 C ATOM 376 CZ TYR A 29 3.214 -10.444 -4.412 1.00 0.00 C ATOM 377 OH TYR A 29 2.677 -11.642 -4.790 1.00 0.00 O ATOM 0 H TYR A 29 6.496 -4.891 -1.560 1.00 0.00 H new ATOM 0 HA TYR A 29 3.852 -6.186 -1.553 1.00 0.00 H new ATOM 0 HB2 TYR A 29 4.552 -5.863 -3.936 1.00 0.00 H new ATOM 0 HB3 TYR A 29 6.059 -6.687 -3.586 1.00 0.00 H new ATOM 0 HD1 TYR A 29 6.003 -9.158 -2.906 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.564 -7.085 -4.489 1.00 0.00 H new ATOM 0 HE1 TYR A 29 4.978 -11.335 -3.534 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.577 -9.259 -5.186 1.00 0.00 H new ATOM 0 HH TYR A 29 1.814 -11.490 -5.229 1.00 0.00 H new ATOM 387 N SER A 30 4.884 -7.955 -0.130 1.00 0.00 N ATOM 388 CA SER A 30 5.383 -9.086 0.644 1.00 0.00 C ATOM 389 C SER A 30 4.817 -10.353 -0.007 1.00 0.00 C ATOM 390 O SER A 30 5.529 -11.039 -0.740 1.00 0.00 O ATOM 391 CB SER A 30 4.993 -8.919 2.124 1.00 0.00 C ATOM 392 OG SER A 30 5.433 -10.025 2.884 1.00 0.00 O ATOM 0 H SER A 30 3.880 -7.812 -0.021 1.00 0.00 H new ATOM 0 HA SER A 30 6.471 -9.151 0.637 1.00 0.00 H new ATOM 0 HB2 SER A 30 5.431 -8.002 2.519 1.00 0.00 H new ATOM 0 HB3 SER A 30 3.911 -8.819 2.211 1.00 0.00 H new ATOM 0 HG SER A 30 5.178 -9.900 3.822 1.00 0.00 H new ATOM 398 N ASN A 31 3.534 -10.641 0.253 1.00 0.00 N ATOM 399 CA ASN A 31 2.712 -11.609 -0.472 1.00 0.00 C ATOM 400 C ASN A 31 1.688 -10.901 -1.382 1.00 0.00 C ATOM 401 O ASN A 31 1.646 -9.670 -1.452 1.00 0.00 O ATOM 402 CB ASN A 31 2.132 -12.648 0.503 1.00 0.00 C ATOM 403 CG ASN A 31 1.167 -12.028 1.506 1.00 0.00 C ATOM 404 OD1 ASN A 31 1.549 -11.687 2.624 1.00 0.00 O ATOM 405 ND2 ASN A 31 -0.088 -11.873 1.093 1.00 0.00 N ATOM 0 H ASN A 31 3.022 -10.184 1.008 1.00 0.00 H new ATOM 0 HA ASN A 31 3.328 -12.182 -1.165 1.00 0.00 H new ATOM 0 HB2 ASN A 31 1.616 -13.424 -0.062 1.00 0.00 H new ATOM 0 HB3 ASN A 31 2.947 -13.134 1.040 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -0.781 -11.455 1.714 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -0.357 -12.172 0.156 1.00 0.00 H new ATOM 412 N ASP A 32 0.864 -11.694 -2.083 1.00 0.00 N ATOM 413 CA ASP A 32 -0.178 -11.246 -3.008 1.00 0.00 C ATOM 414 C ASP A 32 -1.156 -10.265 -2.344 1.00 0.00 C ATOM 415 O ASP A 32 -1.322 -9.139 -2.811 1.00 0.00 O ATOM 416 CB ASP A 32 -0.912 -12.479 -3.571 1.00 0.00 C ATOM 417 CG ASP A 32 -2.083 -12.099 -4.482 1.00 0.00 C ATOM 418 OD1 ASP A 32 -3.233 -12.208 -4.062 1.00 0.00 O ATOM 419 OD2 ASP A 32 -1.754 -11.643 -5.724 1.00 0.00 O ATOM 0 H ASP A 32 0.911 -12.711 -2.015 1.00 0.00 H new ATOM 0 HA ASP A 32 0.291 -10.699 -3.826 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -0.206 -13.094 -4.129 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -1.281 -13.087 -2.745 1.00 0.00 H new ATOM 425 N TYR A 33 -1.815 -10.720 -1.273 1.00 0.00 N ATOM 426 CA TYR A 33 -2.899 -10.026 -0.587 1.00 0.00 C ATOM 427 C TYR A 33 -2.399 -8.853 0.268 1.00 0.00 C ATOM 428 O TYR A 33 -3.170 -7.926 0.512 1.00 0.00 O ATOM 429 CB TYR A 33 -3.698 -11.033 0.260 1.00 0.00 C ATOM 430 CG TYR A 33 -4.299 -12.175 -0.549 1.00 0.00 C ATOM 431 CD1 TYR A 33 -5.529 -11.993 -1.222 1.00 0.00 C ATOM 432 CD2 TYR A 33 -3.572 -13.373 -0.735 1.00 0.00 C ATOM 433 CE1 TYR A 33 -6.033 -13.007 -2.064 1.00 0.00 C ATOM 434 CE2 TYR A 33 -4.069 -14.380 -1.588 1.00 0.00 C ATOM 435 CZ TYR A 33 -5.298 -14.197 -2.257 1.00 0.00 C ATOM 436 OH TYR A 33 -5.772 -15.169 -3.091 1.00 0.00 O ATOM 0 H TYR A 33 -1.595 -11.620 -0.846 1.00 0.00 H new ATOM 0 HA TYR A 33 -3.552 -9.591 -1.344 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -3.044 -11.448 1.027 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -4.499 -10.504 0.776 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -6.084 -11.076 -1.091 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -2.633 -13.518 -0.222 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -6.982 -12.873 -2.561 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -3.508 -15.292 -1.729 1.00 0.00 H new ATOM 0 HH TYR A 33 -5.142 -15.920 -3.110 1.00 0.00 H new ATOM 446 N TYR A 34 -1.136 -8.890 0.728 1.00 0.00 N ATOM 447 CA TYR A 34 -0.539 -7.883 1.604 1.00 0.00 C ATOM 448 C TYR A 34 0.514 -7.091 0.816 1.00 0.00 C ATOM 449 O TYR A 34 1.698 -7.431 0.827 1.00 0.00 O ATOM 450 CB TYR A 34 0.034 -8.556 2.870 1.00 0.00 C ATOM 451 CG TYR A 34 0.355 -7.576 3.989 1.00 0.00 C ATOM 452 CD1 TYR A 34 -0.682 -7.111 4.830 1.00 0.00 C ATOM 453 CD2 TYR A 34 1.674 -7.108 4.185 1.00 0.00 C ATOM 454 CE1 TYR A 34 -0.396 -6.222 5.887 1.00 0.00 C ATOM 455 CE2 TYR A 34 1.961 -6.219 5.243 1.00 0.00 C ATOM 456 CZ TYR A 34 0.929 -5.788 6.105 1.00 0.00 C ATOM 457 OH TYR A 34 1.205 -4.958 7.153 1.00 0.00 O ATOM 0 H TYR A 34 -0.491 -9.643 0.491 1.00 0.00 H new ATOM 0 HA TYR A 34 -1.294 -7.174 1.944 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -0.683 -9.291 3.237 1.00 0.00 H new ATOM 0 HB3 TYR A 34 0.940 -9.100 2.604 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -1.698 -7.438 4.662 1.00 0.00 H new ATOM 0 HD2 TYR A 34 2.464 -7.431 3.524 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -1.191 -5.873 6.530 1.00 0.00 H new ATOM 0 HE2 TYR A 34 2.971 -5.868 5.393 1.00 0.00 H new ATOM 0 HH TYR A 34 2.007 -4.432 6.951 1.00 0.00 H new ATOM 467 N SER A 35 0.056 -6.034 0.131 1.00 0.00 N ATOM 468 CA SER A 35 0.860 -5.077 -0.623 1.00 0.00 C ATOM 469 C SER A 35 0.702 -3.705 0.043 1.00 0.00 C ATOM 470 O SER A 35 -0.373 -3.113 -0.041 1.00 0.00 O ATOM 471 CB SER A 35 0.389 -5.067 -2.084 1.00 0.00 C ATOM 472 OG SER A 35 0.628 -6.321 -2.692 1.00 0.00 O ATOM 0 H SER A 35 -0.940 -5.817 0.089 1.00 0.00 H new ATOM 0 HA SER A 35 1.916 -5.347 -0.622 1.00 0.00 H new ATOM 0 HB2 SER A 35 -0.675 -4.832 -2.127 1.00 0.00 H new ATOM 0 HB3 SER A 35 0.911 -4.284 -2.635 1.00 0.00 H new ATOM 0 HG SER A 35 1.570 -6.384 -2.953 1.00 0.00 H new ATOM 478 N GLN A 36 1.753 -3.233 0.736 1.00 0.00 N ATOM 479 CA GLN A 36 1.708 -2.134 1.703 1.00 0.00 C ATOM 480 C GLN A 36 2.690 -1.007 1.341 1.00 0.00 C ATOM 481 O GLN A 36 3.744 -1.259 0.763 1.00 0.00 O ATOM 482 CB GLN A 36 2.020 -2.718 3.093 1.00 0.00 C ATOM 483 CG GLN A 36 1.834 -1.693 4.223 1.00 0.00 C ATOM 484 CD GLN A 36 2.102 -2.288 5.606 1.00 0.00 C ATOM 485 OE1 GLN A 36 2.970 -3.145 5.764 1.00 0.00 O ATOM 486 NE2 GLN A 36 1.366 -1.831 6.623 1.00 0.00 N ATOM 0 H GLN A 36 2.689 -3.624 0.631 1.00 0.00 H new ATOM 0 HA GLN A 36 0.716 -1.682 1.695 1.00 0.00 H new ATOM 0 HB2 GLN A 36 1.372 -3.576 3.276 1.00 0.00 H new ATOM 0 HB3 GLN A 36 3.046 -3.085 3.106 1.00 0.00 H new ATOM 0 HG2 GLN A 36 2.505 -0.850 4.058 1.00 0.00 H new ATOM 0 HG3 GLN A 36 0.817 -1.302 4.190 1.00 0.00 H new ATOM 0 HE21 GLN A 36 0.654 -1.120 6.458 1.00 0.00 H new ATOM 0 HE22 GLN A 36 1.516 -2.193 7.565 1.00 0.00 H new ATOM 495 N CYS A 37 2.354 0.236 1.726 1.00 0.00 N ATOM 496 CA CYS A 37 3.193 1.425 1.592 1.00 0.00 C ATOM 497 C CYS A 37 4.377 1.371 2.561 1.00 0.00 C ATOM 498 O CYS A 37 4.170 1.342 3.771 1.00 0.00 O ATOM 499 CB CYS A 37 2.352 2.687 1.849 1.00 0.00 C ATOM 500 SG CYS A 37 1.177 3.088 0.534 1.00 0.00 S ATOM 0 H CYS A 37 1.452 0.441 2.156 1.00 0.00 H new ATOM 0 HA CYS A 37 3.589 1.457 0.577 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.803 2.558 2.782 1.00 0.00 H new ATOM 0 HB3 CYS A 37 3.024 3.534 1.989 1.00 0.00 H new ATOM 505 N LEU A 38 5.607 1.362 2.022 1.00 0.00 N ATOM 506 CA LEU A 38 6.862 1.211 2.758 1.00 0.00 C ATOM 507 C LEU A 38 7.981 1.993 2.053 1.00 0.00 C ATOM 508 O LEU A 38 8.048 1.927 0.805 1.00 0.00 O ATOM 509 CB LEU A 38 7.245 -0.281 2.872 1.00 0.00 C ATOM 510 CG LEU A 38 6.243 -1.161 3.649 1.00 0.00 C ATOM 511 CD1 LEU A 38 6.670 -2.635 3.568 1.00 0.00 C ATOM 512 CD2 LEU A 38 6.133 -0.751 5.129 1.00 0.00 C ATOM 513 OXT LEU A 38 8.775 2.631 2.779 1.00 0.00 O ATOM 0 H LEU A 38 5.755 1.465 1.018 1.00 0.00 H new ATOM 0 HA LEU A 38 6.728 1.611 3.763 1.00 0.00 H new ATOM 0 HB2 LEU A 38 7.358 -0.688 1.867 1.00 0.00 H new ATOM 0 HB3 LEU A 38 8.219 -0.353 3.356 1.00 0.00 H new ATOM 0 HG LEU A 38 5.266 -1.021 3.186 1.00 0.00 H new ATOM 0 HD11 LEU A 38 5.959 -3.251 4.118 1.00 0.00 H new ATOM 0 HD12 LEU A 38 6.692 -2.951 2.525 1.00 0.00 H new ATOM 0 HD13 LEU A 38 7.663 -2.751 4.003 1.00 0.00 H new ATOM 0 HD21 LEU A 38 5.416 -1.399 5.634 1.00 0.00 H new ATOM 0 HD22 LEU A 38 7.108 -0.847 5.607 1.00 0.00 H new ATOM 0 HD23 LEU A 38 5.797 0.284 5.196 1.00 0.00 H new TER 525 LEU A 38