USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 282 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 28 HIS : no HD1:sc= -1.52 X(o=-1.5,f=-1.3) USER MOD Set 1.2: A 39 TYR OH : rot 130:sc= 0 USER MOD Set 2.1: A 3 SER OG : rot 180:sc= 0.28 USER MOD Set 2.2: A 4 THR OG1 : rot 180:sc= 0.189 USER MOD Single : A 1 TRP N :NH3+ 177:sc= -0.183 (180deg=-0.241) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 138:sc= -0.339 (180deg=-1.88!) USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -0.285 X(o=-0.28,f=-0.028) USER MOD Single : A 34 ASN : amide:sc= -0.505 X(o=-0.51,f=-0.77) USER MOD Single : A 35 LYS NZ :NH3+ -150:sc= -0.0152 (180deg=-0.1) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 8.666 4.676 -0.029 1.00 0.00 N ATOM 2 CA TRP A 1 9.643 5.708 -0.481 1.00 0.00 C ATOM 3 C TRP A 1 8.971 7.079 -0.559 1.00 0.00 C ATOM 4 O TRP A 1 9.447 7.977 -1.223 1.00 0.00 O ATOM 5 CB TRP A 1 10.087 5.248 -1.869 1.00 0.00 C ATOM 6 CG TRP A 1 10.998 6.271 -2.463 1.00 0.00 C ATOM 7 CD1 TRP A 1 11.793 7.101 -1.756 1.00 0.00 C ATOM 8 CD2 TRP A 1 11.216 6.588 -3.865 1.00 0.00 C ATOM 9 NE1 TRP A 1 12.500 7.902 -2.636 1.00 0.00 N ATOM 10 CE2 TRP A 1 12.176 7.623 -3.949 1.00 0.00 C ATOM 11 CE3 TRP A 1 10.682 6.080 -5.061 1.00 0.00 C ATOM 12 CZ2 TRP A 1 12.591 8.135 -5.178 1.00 0.00 C ATOM 13 CZ3 TRP A 1 11.096 6.593 -6.300 1.00 0.00 C ATOM 14 CH2 TRP A 1 12.049 7.618 -6.358 1.00 0.00 C ATOM 0 H1 TRP A 1 9.123 3.742 -0.029 1.00 0.00 H new ATOM 0 H2 TRP A 1 8.342 4.902 0.933 1.00 0.00 H new ATOM 0 H3 TRP A 1 7.851 4.663 -0.675 1.00 0.00 H new ATOM 0 HA TRP A 1 10.484 5.809 0.205 1.00 0.00 H new ATOM 0 HB2 TRP A 1 10.597 4.287 -1.800 1.00 0.00 H new ATOM 0 HB3 TRP A 1 9.218 5.102 -2.511 1.00 0.00 H new ATOM 0 HD1 TRP A 1 11.866 7.135 -0.679 1.00 0.00 H new ATOM 0 HE1 TRP A 1 13.176 8.610 -2.350 1.00 0.00 H new ATOM 0 HE3 TRP A 1 9.948 5.289 -5.027 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 13.326 8.925 -5.218 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 10.678 6.196 -7.213 1.00 0.00 H new ATOM 0 HH2 TRP A 1 12.365 8.009 -7.314 1.00 0.00 H new ATOM 27 N CYS A 2 7.871 7.253 0.117 1.00 0.00 N ATOM 28 CA CYS A 2 7.188 8.573 0.074 1.00 0.00 C ATOM 29 C CYS A 2 6.250 8.726 1.276 1.00 0.00 C ATOM 30 O CYS A 2 6.468 8.146 2.320 1.00 0.00 O ATOM 31 CB CYS A 2 6.431 8.575 -1.262 1.00 0.00 C ATOM 32 SG CYS A 2 4.792 7.810 -1.084 1.00 0.00 S ATOM 0 H CYS A 2 7.418 6.544 0.693 1.00 0.00 H new ATOM 0 HA CYS A 2 7.879 9.414 0.135 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.321 9.599 -1.620 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.009 8.035 -2.012 1.00 0.00 H new ATOM 37 N SER A 3 5.215 9.507 1.141 1.00 0.00 N ATOM 38 CA SER A 3 4.275 9.699 2.281 1.00 0.00 C ATOM 39 C SER A 3 3.321 8.507 2.407 1.00 0.00 C ATOM 40 O SER A 3 3.415 7.718 3.327 1.00 0.00 O ATOM 41 CB SER A 3 3.495 10.968 1.938 1.00 0.00 C ATOM 42 OG SER A 3 3.177 10.959 0.552 1.00 0.00 O ATOM 0 H SER A 3 4.979 10.020 0.292 1.00 0.00 H new ATOM 0 HA SER A 3 4.801 9.779 3.232 1.00 0.00 H new ATOM 0 HB2 SER A 3 2.583 11.021 2.533 1.00 0.00 H new ATOM 0 HB3 SER A 3 4.086 11.850 2.182 1.00 0.00 H new ATOM 0 HG SER A 3 2.675 11.770 0.326 1.00 0.00 H new ATOM 48 N THR A 4 2.395 8.379 1.497 1.00 0.00 N ATOM 49 CA THR A 4 1.427 7.248 1.572 1.00 0.00 C ATOM 50 C THR A 4 1.997 6.001 0.884 1.00 0.00 C ATOM 51 O THR A 4 1.293 5.279 0.208 1.00 0.00 O ATOM 52 CB THR A 4 0.178 7.752 0.840 1.00 0.00 C ATOM 53 OG1 THR A 4 0.513 8.900 0.070 1.00 0.00 O ATOM 54 CG2 THR A 4 -0.900 8.121 1.860 1.00 0.00 C ATOM 0 H THR A 4 2.267 9.008 0.705 1.00 0.00 H new ATOM 0 HA THR A 4 1.210 6.959 2.600 1.00 0.00 H new ATOM 0 HB THR A 4 -0.198 6.968 0.183 1.00 0.00 H new ATOM 0 HG1 THR A 4 -0.284 9.223 -0.400 1.00 0.00 H new ATOM 0 HG21 THR A 4 -1.787 8.479 1.338 1.00 0.00 H new ATOM 0 HG22 THR A 4 -1.157 7.242 2.452 1.00 0.00 H new ATOM 0 HG23 THR A 4 -0.525 8.905 2.518 1.00 0.00 H new ATOM 62 N CYS A 5 3.267 5.742 1.056 1.00 0.00 N ATOM 63 CA CYS A 5 3.877 4.539 0.417 1.00 0.00 C ATOM 64 C CYS A 5 4.040 3.421 1.451 1.00 0.00 C ATOM 65 O CYS A 5 4.791 3.546 2.397 1.00 0.00 O ATOM 66 CB CYS A 5 5.249 4.999 -0.081 1.00 0.00 C ATOM 67 SG CYS A 5 5.065 5.891 -1.644 1.00 0.00 S ATOM 0 H CYS A 5 3.907 6.311 1.610 1.00 0.00 H new ATOM 0 HA CYS A 5 3.259 4.148 -0.391 1.00 0.00 H new ATOM 0 HB2 CYS A 5 5.719 5.643 0.663 1.00 0.00 H new ATOM 0 HB3 CYS A 5 5.904 4.138 -0.218 1.00 0.00 H new ATOM 72 N LEU A 6 3.349 2.327 1.278 1.00 0.00 N ATOM 73 CA LEU A 6 3.479 1.208 2.255 1.00 0.00 C ATOM 74 C LEU A 6 4.817 0.498 2.065 1.00 0.00 C ATOM 75 O LEU A 6 5.439 0.589 1.025 1.00 0.00 O ATOM 76 CB LEU A 6 2.331 0.249 1.934 1.00 0.00 C ATOM 77 CG LEU A 6 1.003 0.881 2.340 1.00 0.00 C ATOM 78 CD1 LEU A 6 -0.151 -0.014 1.882 1.00 0.00 C ATOM 79 CD2 LEU A 6 0.953 1.034 3.861 1.00 0.00 C ATOM 0 H LEU A 6 2.703 2.160 0.506 1.00 0.00 H new ATOM 0 HA LEU A 6 3.439 1.563 3.285 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.324 0.018 0.869 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.473 -0.693 2.463 1.00 0.00 H new ATOM 0 HG LEU A 6 0.912 1.861 1.872 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -1.099 0.438 2.172 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.118 -0.124 0.798 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.058 -0.995 2.349 1.00 0.00 H new ATOM 0 HD21 LEU A 6 0.004 1.486 4.150 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.046 0.054 4.329 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.773 1.672 4.190 1.00 0.00 H new ATOM 91 N ASP A 7 5.259 -0.221 3.056 1.00 0.00 N ATOM 92 CA ASP A 7 6.548 -0.949 2.921 1.00 0.00 C ATOM 93 C ASP A 7 6.284 -2.340 2.346 1.00 0.00 C ATOM 94 O ASP A 7 7.101 -3.233 2.450 1.00 0.00 O ATOM 95 CB ASP A 7 7.107 -1.049 4.342 1.00 0.00 C ATOM 96 CG ASP A 7 8.567 -1.503 4.283 1.00 0.00 C ATOM 97 OD1 ASP A 7 9.414 -0.675 3.990 1.00 0.00 O ATOM 98 OD2 ASP A 7 8.814 -2.671 4.532 1.00 0.00 O ATOM 0 H ASP A 7 4.785 -0.336 3.952 1.00 0.00 H new ATOM 0 HA ASP A 7 7.248 -0.445 2.254 1.00 0.00 H new ATOM 0 HB2 ASP A 7 7.035 -0.083 4.842 1.00 0.00 H new ATOM 0 HB3 ASP A 7 6.518 -1.755 4.927 1.00 0.00 H new ATOM 103 N LEU A 8 5.140 -2.532 1.743 1.00 0.00 N ATOM 104 CA LEU A 8 4.821 -3.871 1.169 1.00 0.00 C ATOM 105 C LEU A 8 4.754 -3.805 -0.355 1.00 0.00 C ATOM 106 O LEU A 8 4.414 -2.792 -0.934 1.00 0.00 O ATOM 107 CB LEU A 8 3.459 -4.238 1.752 1.00 0.00 C ATOM 108 CG LEU A 8 3.653 -4.820 3.151 1.00 0.00 C ATOM 109 CD1 LEU A 8 2.421 -4.524 4.007 1.00 0.00 C ATOM 110 CD2 LEU A 8 3.852 -6.332 3.044 1.00 0.00 C ATOM 0 H LEU A 8 4.417 -1.823 1.624 1.00 0.00 H new ATOM 0 HA LEU A 8 5.584 -4.611 1.413 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.820 -3.356 1.797 1.00 0.00 H new ATOM 0 HB3 LEU A 8 2.958 -4.962 1.110 1.00 0.00 H new ATOM 0 HG LEU A 8 4.529 -4.368 3.616 1.00 0.00 H new ATOM 0 HD11 LEU A 8 2.562 -4.940 5.004 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.280 -3.446 4.081 1.00 0.00 H new ATOM 0 HD13 LEU A 8 1.542 -4.975 3.547 1.00 0.00 H new ATOM 0 HD21 LEU A 8 3.991 -6.752 4.040 1.00 0.00 H new ATOM 0 HD22 LEU A 8 2.975 -6.782 2.579 1.00 0.00 H new ATOM 0 HD23 LEU A 8 4.732 -6.541 2.436 1.00 0.00 H new ATOM 122 N ALA A 9 5.081 -4.884 -1.007 1.00 0.00 N ATOM 123 CA ALA A 9 5.047 -4.899 -2.494 1.00 0.00 C ATOM 124 C ALA A 9 3.601 -4.924 -2.998 1.00 0.00 C ATOM 125 O ALA A 9 2.686 -5.255 -2.270 1.00 0.00 O ATOM 126 CB ALA A 9 5.776 -6.182 -2.884 1.00 0.00 C ATOM 0 H ALA A 9 5.372 -5.760 -0.572 1.00 0.00 H new ATOM 0 HA ALA A 9 5.511 -4.013 -2.928 1.00 0.00 H new ATOM 0 HB1 ALA A 9 5.797 -6.273 -3.970 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.797 -6.151 -2.503 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.256 -7.040 -2.458 1.00 0.00 H new ATOM 132 N CYS A 10 3.387 -4.578 -4.239 1.00 0.00 N ATOM 133 CA CYS A 10 1.998 -4.584 -4.778 1.00 0.00 C ATOM 134 C CYS A 10 1.777 -5.812 -5.670 1.00 0.00 C ATOM 135 O CYS A 10 2.669 -6.612 -5.876 1.00 0.00 O ATOM 136 CB CYS A 10 1.875 -3.281 -5.577 1.00 0.00 C ATOM 137 SG CYS A 10 2.673 -3.456 -7.196 1.00 0.00 S ATOM 0 H CYS A 10 4.110 -4.293 -4.899 1.00 0.00 H new ATOM 0 HA CYS A 10 1.246 -4.640 -3.991 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.824 -3.025 -5.708 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.336 -2.463 -5.024 1.00 0.00 H new ATOM 142 N GLY A 11 0.594 -5.968 -6.193 1.00 0.00 N ATOM 143 CA GLY A 11 0.315 -7.144 -7.062 1.00 0.00 C ATOM 144 C GLY A 11 -0.836 -7.950 -6.459 1.00 0.00 C ATOM 145 O GLY A 11 -1.524 -8.680 -7.143 1.00 0.00 O ATOM 0 H GLY A 11 -0.192 -5.332 -6.056 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.057 -6.815 -8.069 1.00 0.00 H new ATOM 0 HA3 GLY A 11 1.205 -7.767 -7.149 1.00 0.00 H new ATOM 149 N ALA A 12 -1.051 -7.814 -5.179 1.00 0.00 N ATOM 150 CA ALA A 12 -2.160 -8.560 -4.521 1.00 0.00 C ATOM 151 C ALA A 12 -3.066 -7.576 -3.777 1.00 0.00 C ATOM 152 O ALA A 12 -2.670 -6.950 -2.814 1.00 0.00 O ATOM 153 CB ALA A 12 -1.475 -9.513 -3.544 1.00 0.00 C ATOM 0 H ALA A 12 -0.504 -7.216 -4.559 1.00 0.00 H new ATOM 0 HA ALA A 12 -2.785 -9.100 -5.232 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.229 -10.100 -3.019 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -0.812 -10.182 -4.093 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -0.894 -8.939 -2.822 1.00 0.00 H new ATOM 159 N SER A 13 -4.274 -7.423 -4.233 1.00 0.00 N ATOM 160 CA SER A 13 -5.210 -6.467 -3.578 1.00 0.00 C ATOM 161 C SER A 13 -5.278 -6.689 -2.061 1.00 0.00 C ATOM 162 O SER A 13 -5.067 -5.776 -1.286 1.00 0.00 O ATOM 163 CB SER A 13 -6.563 -6.755 -4.223 1.00 0.00 C ATOM 164 OG SER A 13 -7.431 -5.653 -4.002 1.00 0.00 O ATOM 0 H SER A 13 -4.658 -7.921 -5.036 1.00 0.00 H new ATOM 0 HA SER A 13 -4.890 -5.434 -3.712 1.00 0.00 H new ATOM 0 HB2 SER A 13 -6.440 -6.927 -5.292 1.00 0.00 H new ATOM 0 HB3 SER A 13 -6.994 -7.663 -3.801 1.00 0.00 H new ATOM 0 HG SER A 13 -8.301 -5.833 -4.416 1.00 0.00 H new ATOM 170 N ARG A 14 -5.594 -7.880 -1.626 1.00 0.00 N ATOM 171 CA ARG A 14 -5.702 -8.129 -0.155 1.00 0.00 C ATOM 172 C ARG A 14 -4.359 -7.902 0.555 1.00 0.00 C ATOM 173 O ARG A 14 -4.320 -7.570 1.724 1.00 0.00 O ATOM 174 CB ARG A 14 -6.190 -9.582 -0.025 1.00 0.00 C ATOM 175 CG ARG A 14 -5.023 -10.583 -0.045 1.00 0.00 C ATOM 176 CD ARG A 14 -5.227 -11.609 1.075 1.00 0.00 C ATOM 177 NE ARG A 14 -4.651 -10.970 2.291 1.00 0.00 N ATOM 178 CZ ARG A 14 -4.457 -11.674 3.376 1.00 0.00 C ATOM 179 NH1 ARG A 14 -4.790 -12.936 3.410 1.00 0.00 N ATOM 180 NH2 ARG A 14 -3.936 -11.113 4.431 1.00 0.00 N ATOM 0 H ARG A 14 -5.781 -8.688 -2.220 1.00 0.00 H new ATOM 0 HA ARG A 14 -6.394 -7.436 0.325 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -6.750 -9.695 0.904 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -6.877 -9.809 -0.841 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -4.974 -11.085 -1.011 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -4.076 -10.060 0.091 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -6.284 -11.839 1.212 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -4.724 -12.548 0.846 1.00 0.00 H new ATOM 0 HE ARG A 14 -4.407 -9.980 2.277 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -5.203 -13.377 2.588 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -4.637 -13.481 4.258 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -3.680 -10.126 4.410 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -3.784 -11.661 5.278 1.00 0.00 H new ATOM 194 N GLU A 15 -3.262 -8.073 -0.132 1.00 0.00 N ATOM 195 CA GLU A 15 -1.938 -7.859 0.522 1.00 0.00 C ATOM 196 C GLU A 15 -1.777 -6.388 0.908 1.00 0.00 C ATOM 197 O GLU A 15 -1.294 -6.067 1.974 1.00 0.00 O ATOM 198 CB GLU A 15 -0.905 -8.252 -0.530 1.00 0.00 C ATOM 199 CG GLU A 15 0.503 -8.043 0.030 1.00 0.00 C ATOM 200 CD GLU A 15 1.432 -7.564 -1.086 1.00 0.00 C ATOM 201 OE1 GLU A 15 0.937 -6.958 -2.023 1.00 0.00 O ATOM 202 OE2 GLU A 15 2.622 -7.810 -0.986 1.00 0.00 O ATOM 0 H GLU A 15 -3.224 -8.350 -1.113 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.828 -8.444 1.435 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.042 -9.295 -0.817 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.042 -7.653 -1.430 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.479 -7.311 0.837 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.878 -8.974 0.455 1.00 0.00 H new ATOM 209 N CYS A 16 -2.185 -5.492 0.050 1.00 0.00 N ATOM 210 CA CYS A 16 -2.063 -4.041 0.375 1.00 0.00 C ATOM 211 C CYS A 16 -3.272 -3.598 1.203 1.00 0.00 C ATOM 212 O CYS A 16 -3.289 -2.532 1.785 1.00 0.00 O ATOM 213 CB CYS A 16 -2.049 -3.328 -0.978 1.00 0.00 C ATOM 214 SG CYS A 16 -0.894 -4.164 -2.094 1.00 0.00 S ATOM 0 H CYS A 16 -2.596 -5.701 -0.860 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.169 -3.816 0.957 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.050 -3.326 -1.409 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.755 -2.286 -0.848 1.00 0.00 H new ATOM 219 N TYR A 17 -4.282 -4.422 1.259 1.00 0.00 N ATOM 220 CA TYR A 17 -5.500 -4.075 2.047 1.00 0.00 C ATOM 221 C TYR A 17 -5.202 -4.181 3.547 1.00 0.00 C ATOM 222 O TYR A 17 -5.610 -3.350 4.334 1.00 0.00 O ATOM 223 CB TYR A 17 -6.534 -5.122 1.623 1.00 0.00 C ATOM 224 CG TYR A 17 -7.679 -5.146 2.605 1.00 0.00 C ATOM 225 CD1 TYR A 17 -7.560 -5.861 3.803 1.00 0.00 C ATOM 226 CD2 TYR A 17 -8.865 -4.462 2.314 1.00 0.00 C ATOM 227 CE1 TYR A 17 -8.625 -5.889 4.711 1.00 0.00 C ATOM 228 CE2 TYR A 17 -9.931 -4.491 3.221 1.00 0.00 C ATOM 229 CZ TYR A 17 -9.811 -5.205 4.420 1.00 0.00 C ATOM 230 OH TYR A 17 -10.862 -5.234 5.313 1.00 0.00 O ATOM 0 H TYR A 17 -4.317 -5.327 0.790 1.00 0.00 H new ATOM 0 HA TYR A 17 -5.847 -3.057 1.868 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -6.906 -4.894 0.624 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -6.067 -6.106 1.572 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -6.646 -6.391 4.027 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -8.958 -3.912 1.389 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -8.532 -6.438 5.636 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -10.846 -3.963 2.996 1.00 0.00 H new ATOM 0 HH TYR A 17 -11.608 -4.707 4.957 1.00 0.00 H new ATOM 240 N ASP A 18 -4.489 -5.201 3.941 1.00 0.00 N ATOM 241 CA ASP A 18 -4.152 -5.379 5.384 1.00 0.00 C ATOM 242 C ASP A 18 -3.304 -4.208 5.907 1.00 0.00 C ATOM 243 O ASP A 18 -3.612 -3.632 6.933 1.00 0.00 O ATOM 244 CB ASP A 18 -3.350 -6.681 5.434 1.00 0.00 C ATOM 245 CG ASP A 18 -4.144 -7.746 6.193 1.00 0.00 C ATOM 246 OD1 ASP A 18 -4.116 -7.720 7.412 1.00 0.00 O ATOM 247 OD2 ASP A 18 -4.765 -8.570 5.542 1.00 0.00 O ATOM 0 H ASP A 18 -4.123 -5.924 3.322 1.00 0.00 H new ATOM 0 HA ASP A 18 -5.045 -5.410 6.008 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -3.135 -7.026 4.423 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -2.391 -6.510 5.924 1.00 0.00 H new ATOM 252 N PRO A 19 -2.250 -3.902 5.193 1.00 0.00 N ATOM 253 CA PRO A 19 -1.343 -2.802 5.611 1.00 0.00 C ATOM 254 C PRO A 19 -2.011 -1.431 5.456 1.00 0.00 C ATOM 255 O PRO A 19 -2.172 -0.705 6.417 1.00 0.00 O ATOM 256 CB PRO A 19 -0.148 -2.944 4.671 1.00 0.00 C ATOM 257 CG PRO A 19 -0.681 -3.656 3.471 1.00 0.00 C ATOM 258 CD PRO A 19 -1.807 -4.536 3.946 1.00 0.00 C ATOM 0 HA PRO A 19 -1.065 -2.866 6.663 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.261 -1.970 4.402 1.00 0.00 H new ATOM 0 HB3 PRO A 19 0.658 -3.509 5.140 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -1.036 -2.944 2.726 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.100 -4.251 2.997 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -2.613 -4.583 3.214 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -1.470 -5.559 4.116 1.00 0.00 H new ATOM 266 N CYS A 20 -2.402 -1.062 4.267 1.00 0.00 N ATOM 267 CA CYS A 20 -3.052 0.268 4.091 1.00 0.00 C ATOM 268 C CYS A 20 -4.116 0.454 5.166 1.00 0.00 C ATOM 269 O CYS A 20 -4.367 1.549 5.632 1.00 0.00 O ATOM 270 CB CYS A 20 -3.701 0.228 2.709 1.00 0.00 C ATOM 271 SG CYS A 20 -4.216 1.901 2.242 1.00 0.00 S ATOM 0 H CYS A 20 -2.301 -1.617 3.417 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.342 1.091 4.175 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.998 -0.167 1.976 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.562 -0.441 2.718 1.00 0.00 H new ATOM 276 N PHE A 21 -4.745 -0.619 5.555 1.00 0.00 N ATOM 277 CA PHE A 21 -5.807 -0.529 6.595 1.00 0.00 C ATOM 278 C PHE A 21 -5.203 -0.182 7.959 1.00 0.00 C ATOM 279 O PHE A 21 -5.747 0.614 8.697 1.00 0.00 O ATOM 280 CB PHE A 21 -6.453 -1.915 6.625 1.00 0.00 C ATOM 281 CG PHE A 21 -7.636 -1.897 7.563 1.00 0.00 C ATOM 282 CD1 PHE A 21 -7.433 -1.982 8.945 1.00 0.00 C ATOM 283 CD2 PHE A 21 -8.935 -1.795 7.050 1.00 0.00 C ATOM 284 CE1 PHE A 21 -8.529 -1.963 9.817 1.00 0.00 C ATOM 285 CE2 PHE A 21 -10.031 -1.776 7.922 1.00 0.00 C ATOM 286 CZ PHE A 21 -9.828 -1.860 9.305 1.00 0.00 C ATOM 0 H PHE A 21 -4.569 -1.558 5.196 1.00 0.00 H new ATOM 0 HA PHE A 21 -6.532 0.254 6.371 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.774 -2.201 5.623 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -5.727 -2.660 6.952 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -6.431 -2.062 9.339 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -9.092 -1.731 5.983 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -8.372 -2.028 10.884 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -11.033 -1.697 7.527 1.00 0.00 H new ATOM 0 HZ PHE A 21 -10.674 -1.845 9.977 1.00 0.00 H new ATOM 296 N LYS A 22 -4.089 -0.768 8.310 1.00 0.00 N ATOM 297 CA LYS A 22 -3.480 -0.454 9.630 1.00 0.00 C ATOM 298 C LYS A 22 -2.511 0.725 9.498 1.00 0.00 C ATOM 299 O LYS A 22 -2.306 1.483 10.425 1.00 0.00 O ATOM 300 CB LYS A 22 -2.746 -1.736 10.026 1.00 0.00 C ATOM 301 CG LYS A 22 -1.404 -1.825 9.300 1.00 0.00 C ATOM 302 CD LYS A 22 -0.327 -1.197 10.178 1.00 0.00 C ATOM 303 CE LYS A 22 1.035 -1.309 9.493 1.00 0.00 C ATOM 304 NZ LYS A 22 1.949 -0.486 10.333 1.00 0.00 N ATOM 0 H LYS A 22 -3.579 -1.445 7.743 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.216 -0.161 10.379 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.586 -1.753 11.104 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -3.358 -2.604 9.781 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -1.158 -2.865 9.088 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -1.458 -1.308 8.342 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -0.564 -0.150 10.366 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -0.299 -1.696 11.147 1.00 0.00 H new ATOM 0 HE2 LYS A 22 1.369 -2.345 9.443 1.00 0.00 H new ATOM 0 HE3 LYS A 22 0.995 -0.937 8.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 2.907 -0.510 9.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 1.608 0.496 10.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 1.970 -0.868 11.300 1.00 0.00 H new ATOM 318 N ALA A 23 -1.911 0.874 8.351 1.00 0.00 N ATOM 319 CA ALA A 23 -0.945 1.992 8.142 1.00 0.00 C ATOM 320 C ALA A 23 -1.671 3.340 8.131 1.00 0.00 C ATOM 321 O ALA A 23 -1.483 4.162 9.006 1.00 0.00 O ATOM 322 CB ALA A 23 -0.315 1.713 6.777 1.00 0.00 C ATOM 0 H ALA A 23 -2.048 0.266 7.543 1.00 0.00 H new ATOM 0 HA ALA A 23 -0.202 2.046 8.938 1.00 0.00 H new ATOM 0 HB1 ALA A 23 0.411 2.492 6.545 1.00 0.00 H new ATOM 0 HB2 ALA A 23 0.186 0.745 6.798 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -1.092 1.703 6.013 1.00 0.00 H new ATOM 328 N PHE A 24 -2.492 3.582 7.145 1.00 0.00 N ATOM 329 CA PHE A 24 -3.214 4.886 7.089 1.00 0.00 C ATOM 330 C PHE A 24 -4.561 4.787 7.806 1.00 0.00 C ATOM 331 O PHE A 24 -4.734 5.300 8.893 1.00 0.00 O ATOM 332 CB PHE A 24 -3.405 5.162 5.601 1.00 0.00 C ATOM 333 CG PHE A 24 -2.059 5.117 4.922 1.00 0.00 C ATOM 334 CD1 PHE A 24 -0.969 5.793 5.486 1.00 0.00 C ATOM 335 CD2 PHE A 24 -1.897 4.397 3.735 1.00 0.00 C ATOM 336 CE1 PHE A 24 0.281 5.748 4.861 1.00 0.00 C ATOM 337 CE2 PHE A 24 -0.646 4.351 3.110 1.00 0.00 C ATOM 338 CZ PHE A 24 0.443 5.027 3.673 1.00 0.00 C ATOM 0 H PHE A 24 -2.693 2.938 6.380 1.00 0.00 H new ATOM 0 HA PHE A 24 -2.663 5.686 7.584 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -4.074 4.421 5.163 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -3.869 6.137 5.455 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -1.094 6.349 6.403 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -2.737 3.876 3.300 1.00 0.00 H new ATOM 0 HE1 PHE A 24 1.121 6.270 5.295 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -0.521 3.794 2.193 1.00 0.00 H new ATOM 0 HZ PHE A 24 1.408 4.992 3.190 1.00 0.00 H new ATOM 348 N GLY A 25 -5.517 4.131 7.210 1.00 0.00 N ATOM 349 CA GLY A 25 -6.847 4.003 7.861 1.00 0.00 C ATOM 350 C GLY A 25 -7.841 3.393 6.874 1.00 0.00 C ATOM 351 O GLY A 25 -8.451 2.376 7.140 1.00 0.00 O ATOM 0 H GLY A 25 -5.433 3.678 6.300 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -6.770 3.377 8.750 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -7.198 4.981 8.190 1.00 0.00 H new ATOM 355 N ARG A 26 -8.007 4.004 5.734 1.00 0.00 N ATOM 356 CA ARG A 26 -8.959 3.455 4.728 1.00 0.00 C ATOM 357 C ARG A 26 -8.204 2.596 3.711 1.00 0.00 C ATOM 358 O ARG A 26 -7.404 3.088 2.940 1.00 0.00 O ATOM 359 CB ARG A 26 -9.571 4.680 4.051 1.00 0.00 C ATOM 360 CG ARG A 26 -10.150 5.616 5.113 1.00 0.00 C ATOM 361 CD ARG A 26 -11.669 5.699 4.945 1.00 0.00 C ATOM 362 NE ARG A 26 -12.024 7.095 5.330 1.00 0.00 N ATOM 363 CZ ARG A 26 -13.273 7.423 5.535 1.00 0.00 C ATOM 364 NH1 ARG A 26 -14.219 6.534 5.386 1.00 0.00 N ATOM 365 NH2 ARG A 26 -13.574 8.643 5.884 1.00 0.00 N ATOM 0 H ARG A 26 -7.525 4.859 5.456 1.00 0.00 H new ATOM 0 HA ARG A 26 -9.722 2.820 5.179 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -8.813 5.201 3.466 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -10.353 4.372 3.357 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -9.903 5.250 6.110 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -9.708 6.608 5.019 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -11.965 5.486 3.918 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -12.177 4.973 5.580 1.00 0.00 H new ATOM 0 HE ARG A 26 -11.290 7.796 5.434 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -13.984 5.581 5.109 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -15.192 6.793 5.547 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -12.836 9.338 5.996 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -14.547 8.902 6.045 1.00 0.00 H new ATOM 379 N ALA A 27 -8.447 1.314 3.708 1.00 0.00 N ATOM 380 CA ALA A 27 -7.739 0.423 2.746 1.00 0.00 C ATOM 381 C ALA A 27 -8.139 0.770 1.309 1.00 0.00 C ATOM 382 O ALA A 27 -9.113 0.267 0.788 1.00 0.00 O ATOM 383 CB ALA A 27 -8.201 -0.990 3.105 1.00 0.00 C ATOM 0 H ALA A 27 -9.105 0.845 4.330 1.00 0.00 H new ATOM 0 HA ALA A 27 -6.656 0.527 2.807 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -7.723 -1.709 2.440 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -7.926 -1.212 4.136 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -9.283 -1.058 2.995 1.00 0.00 H new ATOM 389 N HIS A 28 -7.392 1.625 0.665 1.00 0.00 N ATOM 390 CA HIS A 28 -7.727 2.001 -0.740 1.00 0.00 C ATOM 391 C HIS A 28 -6.528 2.692 -1.393 1.00 0.00 C ATOM 392 O HIS A 28 -6.225 3.838 -1.108 1.00 0.00 O ATOM 393 CB HIS A 28 -8.907 2.968 -0.623 1.00 0.00 C ATOM 394 CG HIS A 28 -9.756 2.876 -1.860 1.00 0.00 C ATOM 395 ND1 HIS A 28 -9.390 2.105 -2.952 1.00 0.00 N ATOM 396 CD2 HIS A 28 -10.955 3.456 -2.194 1.00 0.00 C ATOM 397 CE1 HIS A 28 -10.353 2.240 -3.883 1.00 0.00 C ATOM 398 NE2 HIS A 28 -11.330 3.052 -3.472 1.00 0.00 N ATOM 0 H HIS A 28 -6.564 2.080 1.050 1.00 0.00 H new ATOM 0 HA HIS A 28 -7.973 1.136 -1.355 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -9.502 2.727 0.258 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -8.544 3.988 -0.493 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -11.521 4.124 -1.561 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -10.337 1.751 -4.846 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -12.171 3.319 -3.984 1.00 0.00 H new ATOM 406 N GLY A 29 -5.830 2.008 -2.260 1.00 0.00 N ATOM 407 CA GLY A 29 -4.649 2.641 -2.903 1.00 0.00 C ATOM 408 C GLY A 29 -4.297 1.936 -4.211 1.00 0.00 C ATOM 409 O GLY A 29 -5.123 1.303 -4.839 1.00 0.00 O ATOM 0 H GLY A 29 -6.026 1.049 -2.547 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -4.856 3.693 -3.097 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -3.797 2.604 -2.224 1.00 0.00 H new ATOM 413 N LYS A 30 -3.064 2.056 -4.624 1.00 0.00 N ATOM 414 CA LYS A 30 -2.625 1.412 -5.893 1.00 0.00 C ATOM 415 C LYS A 30 -1.191 0.897 -5.753 1.00 0.00 C ATOM 416 O LYS A 30 -0.677 0.755 -4.663 1.00 0.00 O ATOM 417 CB LYS A 30 -2.681 2.528 -6.932 1.00 0.00 C ATOM 418 CG LYS A 30 -3.564 2.097 -8.104 1.00 0.00 C ATOM 419 CD LYS A 30 -2.699 1.913 -9.353 1.00 0.00 C ATOM 420 CE LYS A 30 -2.633 0.426 -9.718 1.00 0.00 C ATOM 421 NZ LYS A 30 -4.051 0.011 -9.920 1.00 0.00 N ATOM 0 H LYS A 30 -2.338 2.577 -4.132 1.00 0.00 H new ATOM 0 HA LYS A 30 -3.249 0.560 -6.164 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -3.077 3.438 -6.481 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.676 2.759 -7.287 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -4.077 1.166 -7.864 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -4.333 2.847 -8.289 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -3.115 2.483 -10.183 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -1.696 2.299 -9.173 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -2.044 0.268 -10.621 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -2.162 -0.154 -8.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -4.117 -0.605 -10.755 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -4.384 -0.506 -9.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -4.642 0.854 -10.065 1.00 0.00 H new ATOM 435 N CYS A 31 -0.542 0.620 -6.850 1.00 0.00 N ATOM 436 CA CYS A 31 0.859 0.115 -6.782 1.00 0.00 C ATOM 437 C CYS A 31 1.843 1.207 -7.221 1.00 0.00 C ATOM 438 O CYS A 31 1.843 1.638 -8.357 1.00 0.00 O ATOM 439 CB CYS A 31 0.899 -1.067 -7.750 1.00 0.00 C ATOM 440 SG CYS A 31 2.614 -1.596 -7.985 1.00 0.00 S ATOM 0 H CYS A 31 -0.921 0.721 -7.791 1.00 0.00 H new ATOM 0 HA CYS A 31 1.144 -0.175 -5.771 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.303 -1.892 -7.359 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.461 -0.783 -8.707 1.00 0.00 H new ATOM 445 N MET A 32 2.683 1.653 -6.327 1.00 0.00 N ATOM 446 CA MET A 32 3.670 2.712 -6.687 1.00 0.00 C ATOM 447 C MET A 32 5.097 2.164 -6.620 1.00 0.00 C ATOM 448 O MET A 32 5.639 1.946 -5.554 1.00 0.00 O ATOM 449 CB MET A 32 3.484 3.807 -5.640 1.00 0.00 C ATOM 450 CG MET A 32 3.484 5.171 -6.331 1.00 0.00 C ATOM 451 SD MET A 32 4.999 6.065 -5.908 1.00 0.00 S ATOM 452 CE MET A 32 5.458 6.540 -7.594 1.00 0.00 C ATOM 0 H MET A 32 2.729 1.329 -5.361 1.00 0.00 H new ATOM 0 HA MET A 32 3.514 3.078 -7.702 1.00 0.00 H new ATOM 0 HB2 MET A 32 2.547 3.658 -5.104 1.00 0.00 H new ATOM 0 HB3 MET A 32 4.285 3.760 -4.902 1.00 0.00 H new ATOM 0 HG2 MET A 32 3.415 5.043 -7.411 1.00 0.00 H new ATOM 0 HG3 MET A 32 2.612 5.747 -6.022 1.00 0.00 H new ATOM 0 HE1 MET A 32 6.385 7.113 -7.571 1.00 0.00 H new ATOM 0 HE2 MET A 32 5.600 5.644 -8.198 1.00 0.00 H new ATOM 0 HE3 MET A 32 4.665 7.149 -8.029 1.00 0.00 H new ATOM 462 N ASN A 33 5.714 1.950 -7.749 1.00 0.00 N ATOM 463 CA ASN A 33 7.111 1.430 -7.750 1.00 0.00 C ATOM 464 C ASN A 33 7.190 0.066 -7.053 1.00 0.00 C ATOM 465 O ASN A 33 7.959 -0.124 -6.132 1.00 0.00 O ATOM 466 CB ASN A 33 7.915 2.474 -6.978 1.00 0.00 C ATOM 467 CG ASN A 33 9.202 2.788 -7.741 1.00 0.00 C ATOM 468 OD1 ASN A 33 9.623 3.926 -7.805 1.00 0.00 O ATOM 469 ND2 ASN A 33 9.848 1.819 -8.327 1.00 0.00 N ATOM 0 H ASN A 33 5.311 2.113 -8.672 1.00 0.00 H new ATOM 0 HA ASN A 33 7.489 1.279 -8.761 1.00 0.00 H new ATOM 0 HB2 ASN A 33 7.325 3.381 -6.849 1.00 0.00 H new ATOM 0 HB3 ASN A 33 8.151 2.103 -5.981 1.00 0.00 H new ATOM 0 HD21 ASN A 33 10.708 2.016 -8.840 1.00 0.00 H new ATOM 0 HD22 ASN A 33 9.494 0.864 -8.273 1.00 0.00 H new ATOM 476 N ASN A 34 6.409 -0.883 -7.493 1.00 0.00 N ATOM 477 CA ASN A 34 6.444 -2.241 -6.868 1.00 0.00 C ATOM 478 C ASN A 34 5.966 -2.186 -5.416 1.00 0.00 C ATOM 479 O ASN A 34 6.032 -3.163 -4.700 1.00 0.00 O ATOM 480 CB ASN A 34 7.908 -2.675 -6.936 1.00 0.00 C ATOM 481 CG ASN A 34 8.472 -2.344 -8.319 1.00 0.00 C ATOM 482 OD1 ASN A 34 9.386 -1.552 -8.443 1.00 0.00 O ATOM 483 ND2 ASN A 34 7.959 -2.919 -9.371 1.00 0.00 N ATOM 0 H ASN A 34 5.745 -0.778 -8.261 1.00 0.00 H new ATOM 0 HA ASN A 34 5.785 -2.940 -7.383 1.00 0.00 H new ATOM 0 HB2 ASN A 34 8.486 -2.167 -6.164 1.00 0.00 H new ATOM 0 HB3 ASN A 34 7.991 -3.745 -6.744 1.00 0.00 H new ATOM 0 HD21 ASN A 34 8.325 -2.704 -10.299 1.00 0.00 H new ATOM 0 HD22 ASN A 34 7.192 -3.583 -9.266 1.00 0.00 H new ATOM 490 N LYS A 35 5.475 -1.060 -4.978 1.00 0.00 N ATOM 491 CA LYS A 35 4.982 -0.959 -3.574 1.00 0.00 C ATOM 492 C LYS A 35 3.577 -0.357 -3.567 1.00 0.00 C ATOM 493 O LYS A 35 3.310 0.621 -4.228 1.00 0.00 O ATOM 494 CB LYS A 35 5.970 -0.042 -2.859 1.00 0.00 C ATOM 495 CG LYS A 35 7.270 -0.804 -2.600 1.00 0.00 C ATOM 496 CD LYS A 35 8.235 0.084 -1.816 1.00 0.00 C ATOM 497 CE LYS A 35 7.959 -0.064 -0.319 1.00 0.00 C ATOM 498 NZ LYS A 35 8.864 -1.158 0.128 1.00 0.00 N ATOM 0 H LYS A 35 5.393 -0.206 -5.530 1.00 0.00 H new ATOM 0 HA LYS A 35 4.920 -1.930 -3.083 1.00 0.00 H new ATOM 0 HB2 LYS A 35 6.168 0.842 -3.465 1.00 0.00 H new ATOM 0 HB3 LYS A 35 5.545 0.306 -1.917 1.00 0.00 H new ATOM 0 HG2 LYS A 35 7.064 -1.717 -2.041 1.00 0.00 H new ATOM 0 HG3 LYS A 35 7.722 -1.104 -3.545 1.00 0.00 H new ATOM 0 HD2 LYS A 35 9.265 -0.196 -2.037 1.00 0.00 H new ATOM 0 HD3 LYS A 35 8.116 1.125 -2.118 1.00 0.00 H new ATOM 0 HE2 LYS A 35 8.166 0.863 0.215 1.00 0.00 H new ATOM 0 HE3 LYS A 35 6.915 -0.313 -0.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 8.430 -1.663 0.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 9.020 -1.822 -0.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 9.775 -0.755 0.427 1.00 0.00 H new ATOM 512 N CYS A 36 2.672 -0.944 -2.841 1.00 0.00 N ATOM 513 CA CYS A 36 1.277 -0.413 -2.821 1.00 0.00 C ATOM 514 C CYS A 36 1.199 0.932 -2.097 1.00 0.00 C ATOM 515 O CYS A 36 1.688 1.088 -0.995 1.00 0.00 O ATOM 516 CB CYS A 36 0.465 -1.467 -2.073 1.00 0.00 C ATOM 517 SG CYS A 36 -0.173 -2.678 -3.255 1.00 0.00 S ATOM 0 H CYS A 36 2.833 -1.767 -2.260 1.00 0.00 H new ATOM 0 HA CYS A 36 0.904 -0.236 -3.830 1.00 0.00 H new ATOM 0 HB2 CYS A 36 1.088 -1.962 -1.328 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.359 -0.996 -1.537 1.00 0.00 H new ATOM 522 N ARG A 37 0.565 1.901 -2.703 1.00 0.00 N ATOM 523 CA ARG A 37 0.432 3.230 -2.044 1.00 0.00 C ATOM 524 C ARG A 37 -1.052 3.568 -1.879 1.00 0.00 C ATOM 525 O ARG A 37 -1.879 3.139 -2.656 1.00 0.00 O ATOM 526 CB ARG A 37 1.123 4.223 -2.984 1.00 0.00 C ATOM 527 CG ARG A 37 0.249 4.477 -4.216 1.00 0.00 C ATOM 528 CD ARG A 37 -0.118 5.960 -4.280 1.00 0.00 C ATOM 529 NE ARG A 37 -1.368 6.010 -5.088 1.00 0.00 N ATOM 530 CZ ARG A 37 -2.124 7.073 -5.059 1.00 0.00 C ATOM 531 NH1 ARG A 37 -1.791 8.095 -4.316 1.00 0.00 N ATOM 532 NH2 ARG A 37 -3.217 7.114 -5.771 1.00 0.00 N ATOM 0 H ARG A 37 0.134 1.828 -3.625 1.00 0.00 H new ATOM 0 HA ARG A 37 0.881 3.254 -1.051 1.00 0.00 H new ATOM 0 HB2 ARG A 37 1.310 5.161 -2.461 1.00 0.00 H new ATOM 0 HB3 ARG A 37 2.093 3.831 -3.291 1.00 0.00 H new ATOM 0 HG2 ARG A 37 0.782 4.183 -5.120 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -0.654 3.869 -4.167 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -0.275 6.372 -3.283 1.00 0.00 H new ATOM 0 HD3 ARG A 37 0.676 6.544 -4.744 1.00 0.00 H new ATOM 0 HE ARG A 37 -1.634 5.212 -5.665 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -0.938 8.063 -3.757 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -2.384 8.925 -4.295 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -3.479 6.316 -6.349 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -3.809 7.944 -5.749 1.00 0.00 H new ATOM 546 N CYS A 38 -1.399 4.319 -0.869 1.00 0.00 N ATOM 547 CA CYS A 38 -2.836 4.666 -0.659 1.00 0.00 C ATOM 548 C CYS A 38 -3.074 6.154 -0.915 1.00 0.00 C ATOM 549 O CYS A 38 -2.171 6.961 -0.823 1.00 0.00 O ATOM 550 CB CYS A 38 -3.112 4.330 0.807 1.00 0.00 C ATOM 551 SG CYS A 38 -2.685 2.600 1.124 1.00 0.00 S ATOM 0 H CYS A 38 -0.753 4.707 -0.182 1.00 0.00 H new ATOM 0 HA CYS A 38 -3.491 4.121 -1.339 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.530 4.984 1.456 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.163 4.504 1.039 1.00 0.00 H new ATOM 556 N TYR A 39 -4.286 6.525 -1.228 1.00 0.00 N ATOM 557 CA TYR A 39 -4.575 7.966 -1.480 1.00 0.00 C ATOM 558 C TYR A 39 -5.306 8.575 -0.279 1.00 0.00 C ATOM 559 O TYR A 39 -5.827 7.871 0.565 1.00 0.00 O ATOM 560 CB TYR A 39 -5.459 7.988 -2.732 1.00 0.00 C ATOM 561 CG TYR A 39 -6.880 7.617 -2.371 1.00 0.00 C ATOM 562 CD1 TYR A 39 -7.706 8.552 -1.736 1.00 0.00 C ATOM 563 CD2 TYR A 39 -7.372 6.342 -2.675 1.00 0.00 C ATOM 564 CE1 TYR A 39 -9.023 8.212 -1.403 1.00 0.00 C ATOM 565 CE2 TYR A 39 -8.689 6.002 -2.342 1.00 0.00 C ATOM 566 CZ TYR A 39 -9.515 6.938 -1.707 1.00 0.00 C ATOM 567 OH TYR A 39 -10.812 6.603 -1.379 1.00 0.00 O ATOM 0 H TYR A 39 -5.084 5.897 -1.320 1.00 0.00 H new ATOM 0 HA TYR A 39 -3.667 8.552 -1.624 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -5.437 8.979 -3.185 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -5.070 7.290 -3.474 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -7.327 9.536 -1.503 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -6.736 5.621 -3.166 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -9.659 8.933 -0.911 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -9.068 5.018 -2.575 1.00 0.00 H new ATOM 0 HH TYR A 39 -11.259 6.219 -2.162 1.00 0.00 H new ATOM 577 N THR A 40 -5.347 9.876 -0.196 1.00 0.00 N ATOM 578 CA THR A 40 -6.042 10.529 0.951 1.00 0.00 C ATOM 579 C THR A 40 -6.982 11.626 0.445 1.00 0.00 C ATOM 580 O THR A 40 -7.518 12.347 1.271 1.00 0.00 O ATOM 581 CB THR A 40 -4.926 11.133 1.799 1.00 0.00 C ATOM 582 OG1 THR A 40 -3.735 11.215 1.028 1.00 0.00 O ATOM 583 CG2 THR A 40 -4.682 10.256 3.027 1.00 0.00 C ATOM 584 OXT THR A 40 -7.151 11.725 -0.758 1.00 0.00 O ATOM 0 H THR A 40 -4.930 10.516 -0.872 1.00 0.00 H new ATOM 0 HA THR A 40 -6.650 9.825 1.519 1.00 0.00 H new ATOM 0 HB THR A 40 -5.218 12.132 2.122 1.00 0.00 H new ATOM 0 HG1 THR A 40 -3.019 11.604 1.572 1.00 0.00 H new ATOM 0 HG21 THR A 40 -3.885 10.689 3.631 1.00 0.00 H new ATOM 0 HG22 THR A 40 -5.595 10.197 3.619 1.00 0.00 H new ATOM 0 HG23 THR A 40 -4.392 9.255 2.707 1.00 0.00 H new TER 592 THR A 40