USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=8 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 Single : A 1 TRP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot -87:sc= -1.93! USER MOD Single : A 4 THR OG1 : rot 135:sc= 1.38 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 28 HIS : no HD1:sc= -1.42 K(o=-1.4,f=-2.2) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN :FLIP amide:sc= 0.75 F(o=-1.3,f=0.75) USER MOD Single : A 34 ASN : amide:sc= -1.48! C(o=-1.5!,f=-1.8!) USER MOD Single : A 35 LYS NZ :NH3+ -161:sc= 0 (180deg=-0.366) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 9.603 11.562 -4.784 1.00 0.00 N ATOM 2 CA TRP A 1 10.096 10.226 -4.339 1.00 0.00 C ATOM 3 C TRP A 1 8.956 9.203 -4.365 1.00 0.00 C ATOM 4 O TRP A 1 8.710 8.561 -5.367 1.00 0.00 O ATOM 5 CB TRP A 1 10.592 10.440 -2.910 1.00 0.00 C ATOM 6 CG TRP A 1 10.952 9.121 -2.305 1.00 0.00 C ATOM 7 CD1 TRP A 1 11.267 8.005 -3.003 1.00 0.00 C ATOM 8 CD2 TRP A 1 11.039 8.761 -0.897 1.00 0.00 C ATOM 9 NE1 TRP A 1 11.542 6.983 -2.111 1.00 0.00 N ATOM 10 CE2 TRP A 1 11.415 7.400 -0.801 1.00 0.00 C ATOM 11 CE3 TRP A 1 10.829 9.476 0.296 1.00 0.00 C ATOM 12 CZ2 TRP A 1 11.579 6.772 0.433 1.00 0.00 C ATOM 13 CZ3 TRP A 1 10.992 8.846 1.541 1.00 0.00 C ATOM 14 CH2 TRP A 1 11.367 7.497 1.609 1.00 0.00 C ATOM 0 H1 TRP A 1 10.386 12.246 -4.762 1.00 0.00 H new ATOM 0 H2 TRP A 1 9.233 11.490 -5.753 1.00 0.00 H new ATOM 0 H3 TRP A 1 8.845 11.882 -4.147 1.00 0.00 H new ATOM 0 HA TRP A 1 10.882 9.841 -4.989 1.00 0.00 H new ATOM 0 HB2 TRP A 1 11.459 11.101 -2.910 1.00 0.00 H new ATOM 0 HB3 TRP A 1 9.820 10.927 -2.315 1.00 0.00 H new ATOM 0 HD1 TRP A 1 11.299 7.925 -4.080 1.00 0.00 H new ATOM 0 HE1 TRP A 1 11.806 6.037 -2.388 1.00 0.00 H new ATOM 0 HE3 TRP A 1 10.541 10.516 0.255 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 11.868 5.732 0.480 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 10.827 9.404 2.451 1.00 0.00 H new ATOM 0 HH2 TRP A 1 11.492 7.018 2.569 1.00 0.00 H new ATOM 27 N CYS A 2 8.260 9.040 -3.271 1.00 0.00 N ATOM 28 CA CYS A 2 7.142 8.051 -3.242 1.00 0.00 C ATOM 29 C CYS A 2 5.941 8.620 -2.483 1.00 0.00 C ATOM 30 O CYS A 2 6.072 9.141 -1.393 1.00 0.00 O ATOM 31 CB CYS A 2 7.707 6.837 -2.504 1.00 0.00 C ATOM 32 SG CYS A 2 6.774 5.359 -2.973 1.00 0.00 S ATOM 0 H CYS A 2 8.416 9.546 -2.399 1.00 0.00 H new ATOM 0 HA CYS A 2 6.794 7.800 -4.244 1.00 0.00 H new ATOM 0 HB2 CYS A 2 8.761 6.707 -2.748 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.646 6.992 -1.427 1.00 0.00 H new ATOM 37 N SER A 3 4.768 8.515 -3.047 1.00 0.00 N ATOM 38 CA SER A 3 3.558 9.041 -2.353 1.00 0.00 C ATOM 39 C SER A 3 3.227 8.161 -1.138 1.00 0.00 C ATOM 40 O SER A 3 4.069 7.916 -0.297 1.00 0.00 O ATOM 41 CB SER A 3 2.447 8.975 -3.401 1.00 0.00 C ATOM 42 OG SER A 3 2.317 7.638 -3.867 1.00 0.00 O ATOM 0 H SER A 3 4.596 8.088 -3.957 1.00 0.00 H new ATOM 0 HA SER A 3 3.695 10.055 -1.976 1.00 0.00 H new ATOM 0 HB2 SER A 3 1.505 9.315 -2.971 1.00 0.00 H new ATOM 0 HB3 SER A 3 2.676 9.641 -4.233 1.00 0.00 H new ATOM 0 HG SER A 3 2.938 7.489 -4.610 1.00 0.00 H new ATOM 48 N THR A 4 2.014 7.682 -1.035 1.00 0.00 N ATOM 49 CA THR A 4 1.653 6.822 0.131 1.00 0.00 C ATOM 50 C THR A 4 1.951 5.351 -0.178 1.00 0.00 C ATOM 51 O THR A 4 1.057 4.531 -0.250 1.00 0.00 O ATOM 52 CB THR A 4 0.151 7.031 0.330 1.00 0.00 C ATOM 53 OG1 THR A 4 -0.442 7.412 -0.903 1.00 0.00 O ATOM 54 CG2 THR A 4 -0.081 8.127 1.372 1.00 0.00 C ATOM 0 H THR A 4 1.262 7.848 -1.704 1.00 0.00 H new ATOM 0 HA THR A 4 2.224 7.081 1.023 1.00 0.00 H new ATOM 0 HB THR A 4 -0.301 6.102 0.677 1.00 0.00 H new ATOM 0 HG1 THR A 4 -1.272 6.908 -1.037 1.00 0.00 H new ATOM 0 HG21 THR A 4 -1.152 8.275 1.513 1.00 0.00 H new ATOM 0 HG22 THR A 4 0.372 7.831 2.318 1.00 0.00 H new ATOM 0 HG23 THR A 4 0.371 9.057 1.029 1.00 0.00 H new ATOM 62 N CYS A 5 3.198 5.009 -0.355 1.00 0.00 N ATOM 63 CA CYS A 5 3.545 3.586 -0.652 1.00 0.00 C ATOM 64 C CYS A 5 4.100 2.909 0.607 1.00 0.00 C ATOM 65 O CYS A 5 5.064 3.359 1.194 1.00 0.00 O ATOM 66 CB CYS A 5 4.605 3.645 -1.756 1.00 0.00 C ATOM 67 SG CYS A 5 5.988 4.691 -1.235 1.00 0.00 S ATOM 0 H CYS A 5 3.991 5.649 -0.307 1.00 0.00 H new ATOM 0 HA CYS A 5 2.678 3.006 -0.968 1.00 0.00 H new ATOM 0 HB2 CYS A 5 4.963 2.640 -1.981 1.00 0.00 H new ATOM 0 HB3 CYS A 5 4.166 4.039 -2.672 1.00 0.00 H new ATOM 72 N LEU A 6 3.487 1.835 1.031 1.00 0.00 N ATOM 73 CA LEU A 6 3.963 1.132 2.260 1.00 0.00 C ATOM 74 C LEU A 6 5.310 0.447 2.014 1.00 0.00 C ATOM 75 O LEU A 6 5.859 0.499 0.932 1.00 0.00 O ATOM 76 CB LEU A 6 2.886 0.090 2.561 1.00 0.00 C ATOM 77 CG LEU A 6 1.538 0.786 2.762 1.00 0.00 C ATOM 78 CD1 LEU A 6 0.548 -0.194 3.392 1.00 0.00 C ATOM 79 CD2 LEU A 6 1.718 1.992 3.688 1.00 0.00 C ATOM 0 H LEU A 6 2.676 1.413 0.579 1.00 0.00 H new ATOM 0 HA LEU A 6 4.114 1.825 3.088 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.819 -0.625 1.741 1.00 0.00 H new ATOM 0 HB3 LEU A 6 3.152 -0.474 3.455 1.00 0.00 H new ATOM 0 HG LEU A 6 1.156 1.122 1.798 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.412 0.301 3.536 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.419 -1.054 2.734 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.931 -0.529 4.356 1.00 0.00 H new ATOM 0 HD21 LEU A 6 0.758 2.488 3.831 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.100 1.657 4.652 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.424 2.692 3.241 1.00 0.00 H new ATOM 91 N ASP A 7 5.841 -0.195 3.019 1.00 0.00 N ATOM 92 CA ASP A 7 7.151 -0.888 2.860 1.00 0.00 C ATOM 93 C ASP A 7 6.933 -2.333 2.402 1.00 0.00 C ATOM 94 O ASP A 7 7.870 -3.085 2.221 1.00 0.00 O ATOM 95 CB ASP A 7 7.783 -0.856 4.253 1.00 0.00 C ATOM 96 CG ASP A 7 9.283 -1.132 4.144 1.00 0.00 C ATOM 97 OD1 ASP A 7 9.639 -2.270 3.888 1.00 0.00 O ATOM 98 OD2 ASP A 7 10.051 -0.200 4.319 1.00 0.00 O ATOM 0 H ASP A 7 5.422 -0.269 3.946 1.00 0.00 H new ATOM 0 HA ASP A 7 7.785 -0.411 2.112 1.00 0.00 H new ATOM 0 HB2 ASP A 7 7.615 0.116 4.717 1.00 0.00 H new ATOM 0 HB3 ASP A 7 7.312 -1.601 4.894 1.00 0.00 H new ATOM 103 N LEU A 8 5.703 -2.725 2.210 1.00 0.00 N ATOM 104 CA LEU A 8 5.426 -4.120 1.760 1.00 0.00 C ATOM 105 C LEU A 8 5.199 -4.146 0.248 1.00 0.00 C ATOM 106 O LEU A 8 4.692 -3.206 -0.331 1.00 0.00 O ATOM 107 CB LEU A 8 4.155 -4.537 2.504 1.00 0.00 C ATOM 108 CG LEU A 8 4.433 -4.586 4.008 1.00 0.00 C ATOM 109 CD1 LEU A 8 3.148 -4.278 4.779 1.00 0.00 C ATOM 110 CD2 LEU A 8 4.929 -5.982 4.390 1.00 0.00 C ATOM 0 H LEU A 8 4.878 -2.141 2.345 1.00 0.00 H new ATOM 0 HA LEU A 8 6.255 -4.795 1.970 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.351 -3.831 2.295 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.820 -5.513 2.154 1.00 0.00 H new ATOM 0 HG LEU A 8 5.193 -3.846 4.258 1.00 0.00 H new ATOM 0 HD11 LEU A 8 3.349 -4.314 5.850 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.791 -3.284 4.509 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.387 -5.017 4.528 1.00 0.00 H new ATOM 0 HD21 LEU A 8 5.127 -6.017 5.461 1.00 0.00 H new ATOM 0 HD22 LEU A 8 4.168 -6.720 4.137 1.00 0.00 H new ATOM 0 HD23 LEU A 8 5.846 -6.204 3.844 1.00 0.00 H new ATOM 122 N ALA A 9 5.575 -5.215 -0.394 1.00 0.00 N ATOM 123 CA ALA A 9 5.387 -5.305 -1.869 1.00 0.00 C ATOM 124 C ALA A 9 3.927 -5.633 -2.197 1.00 0.00 C ATOM 125 O ALA A 9 3.180 -6.088 -1.353 1.00 0.00 O ATOM 126 CB ALA A 9 6.306 -6.444 -2.307 1.00 0.00 C ATOM 0 H ALA A 9 6.005 -6.032 0.039 1.00 0.00 H new ATOM 0 HA ALA A 9 5.621 -4.370 -2.378 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.229 -6.579 -3.386 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.336 -6.202 -2.044 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.010 -7.365 -1.804 1.00 0.00 H new ATOM 132 N CYS A 10 3.514 -5.406 -3.414 1.00 0.00 N ATOM 133 CA CYS A 10 2.100 -5.709 -3.785 1.00 0.00 C ATOM 134 C CYS A 10 1.972 -7.161 -4.253 1.00 0.00 C ATOM 135 O CYS A 10 2.932 -7.775 -4.674 1.00 0.00 O ATOM 136 CB CYS A 10 1.771 -4.747 -4.927 1.00 0.00 C ATOM 137 SG CYS A 10 2.744 -5.188 -6.387 1.00 0.00 S ATOM 0 H CYS A 10 4.090 -5.026 -4.165 1.00 0.00 H new ATOM 0 HA CYS A 10 1.420 -5.587 -2.942 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.707 -4.792 -5.159 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.989 -3.722 -4.627 1.00 0.00 H new ATOM 142 N GLY A 11 0.792 -7.715 -4.181 1.00 0.00 N ATOM 143 CA GLY A 11 0.602 -9.127 -4.620 1.00 0.00 C ATOM 144 C GLY A 11 -0.481 -9.784 -3.764 1.00 0.00 C ATOM 145 O GLY A 11 -1.257 -10.590 -4.236 1.00 0.00 O ATOM 0 H GLY A 11 -0.049 -7.251 -3.837 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.318 -9.157 -5.672 1.00 0.00 H new ATOM 0 HA3 GLY A 11 1.538 -9.677 -4.527 1.00 0.00 H new ATOM 149 N ALA A 12 -0.540 -9.442 -2.505 1.00 0.00 N ATOM 150 CA ALA A 12 -1.573 -10.043 -1.615 1.00 0.00 C ATOM 151 C ALA A 12 -2.509 -8.951 -1.088 1.00 0.00 C ATOM 152 O ALA A 12 -2.124 -8.124 -0.286 1.00 0.00 O ATOM 153 CB ALA A 12 -0.786 -10.677 -0.467 1.00 0.00 C ATOM 0 H ALA A 12 0.083 -8.772 -2.055 1.00 0.00 H new ATOM 0 HA ALA A 12 -2.194 -10.774 -2.133 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -1.478 -11.143 0.235 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -0.108 -11.433 -0.864 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -0.210 -9.908 0.048 1.00 0.00 H new ATOM 159 N SER A 13 -3.733 -8.939 -1.536 1.00 0.00 N ATOM 160 CA SER A 13 -4.691 -7.898 -1.064 1.00 0.00 C ATOM 161 C SER A 13 -4.722 -7.852 0.467 1.00 0.00 C ATOM 162 O SER A 13 -4.297 -6.891 1.079 1.00 0.00 O ATOM 163 CB SER A 13 -6.050 -8.335 -1.610 1.00 0.00 C ATOM 164 OG SER A 13 -7.077 -7.611 -0.946 1.00 0.00 O ATOM 0 H SER A 13 -4.113 -9.605 -2.209 1.00 0.00 H new ATOM 0 HA SER A 13 -4.412 -6.901 -1.404 1.00 0.00 H new ATOM 0 HB2 SER A 13 -6.098 -8.155 -2.684 1.00 0.00 H new ATOM 0 HB3 SER A 13 -6.188 -9.406 -1.460 1.00 0.00 H new ATOM 0 HG SER A 13 -7.950 -7.887 -1.295 1.00 0.00 H new ATOM 170 N ARG A 14 -5.230 -8.880 1.088 1.00 0.00 N ATOM 171 CA ARG A 14 -5.300 -8.897 2.578 1.00 0.00 C ATOM 172 C ARG A 14 -3.997 -8.370 3.189 1.00 0.00 C ATOM 173 O ARG A 14 -4.000 -7.738 4.227 1.00 0.00 O ATOM 174 CB ARG A 14 -5.505 -10.366 2.946 1.00 0.00 C ATOM 175 CG ARG A 14 -6.090 -10.462 4.357 1.00 0.00 C ATOM 176 CD ARG A 14 -7.592 -10.169 4.310 1.00 0.00 C ATOM 177 NE ARG A 14 -8.215 -11.440 3.849 1.00 0.00 N ATOM 178 CZ ARG A 14 -9.484 -11.665 4.062 1.00 0.00 C ATOM 179 NH1 ARG A 14 -10.213 -10.776 4.682 1.00 0.00 N ATOM 180 NH2 ARG A 14 -10.025 -12.780 3.655 1.00 0.00 N ATOM 0 H ARG A 14 -5.601 -9.711 0.628 1.00 0.00 H new ATOM 0 HA ARG A 14 -6.101 -8.261 2.955 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -6.175 -10.841 2.230 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -4.556 -10.900 2.897 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -5.916 -11.457 4.767 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -5.591 -9.753 5.018 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -7.969 -9.877 5.290 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -7.814 -9.349 3.626 1.00 0.00 H new ATOM 0 HE ARG A 14 -7.649 -12.137 3.365 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -9.792 -9.904 5.001 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -11.204 -10.954 4.847 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -9.457 -13.475 3.171 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -11.016 -12.956 3.821 1.00 0.00 H new ATOM 194 N GLU A 15 -2.883 -8.629 2.560 1.00 0.00 N ATOM 195 CA GLU A 15 -1.586 -8.148 3.114 1.00 0.00 C ATOM 196 C GLU A 15 -1.530 -6.617 3.107 1.00 0.00 C ATOM 197 O GLU A 15 -1.093 -5.999 4.057 1.00 0.00 O ATOM 198 CB GLU A 15 -0.522 -8.727 2.182 1.00 0.00 C ATOM 199 CG GLU A 15 0.865 -8.430 2.749 1.00 0.00 C ATOM 200 CD GLU A 15 1.422 -9.685 3.422 1.00 0.00 C ATOM 201 OE1 GLU A 15 1.876 -10.564 2.708 1.00 0.00 O ATOM 202 OE2 GLU A 15 1.386 -9.746 4.640 1.00 0.00 O ATOM 0 H GLU A 15 -2.815 -9.152 1.687 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.442 -8.460 4.148 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.661 -9.803 2.077 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.620 -8.294 1.186 1.00 0.00 H new ATOM 0 HG2 GLU A 15 1.533 -8.105 1.951 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.808 -7.614 3.469 1.00 0.00 H new ATOM 209 N CYS A 16 -1.963 -6.000 2.041 1.00 0.00 N ATOM 210 CA CYS A 16 -1.925 -4.510 1.980 1.00 0.00 C ATOM 211 C CYS A 16 -3.230 -3.918 2.520 1.00 0.00 C ATOM 212 O CYS A 16 -3.296 -2.759 2.876 1.00 0.00 O ATOM 213 CB CYS A 16 -1.744 -4.178 0.497 1.00 0.00 C ATOM 214 SG CYS A 16 -0.108 -4.736 -0.044 1.00 0.00 S ATOM 0 H CYS A 16 -2.340 -6.461 1.213 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.123 -4.092 2.588 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.521 -4.664 -0.094 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.846 -3.105 0.337 1.00 0.00 H new ATOM 219 N TYR A 17 -4.268 -4.707 2.595 1.00 0.00 N ATOM 220 CA TYR A 17 -5.564 -4.190 3.125 1.00 0.00 C ATOM 221 C TYR A 17 -5.455 -3.985 4.640 1.00 0.00 C ATOM 222 O TYR A 17 -5.893 -2.988 5.177 1.00 0.00 O ATOM 223 CB TYR A 17 -6.588 -5.280 2.782 1.00 0.00 C ATOM 224 CG TYR A 17 -7.779 -5.202 3.713 1.00 0.00 C ATOM 225 CD1 TYR A 17 -8.215 -3.963 4.199 1.00 0.00 C ATOM 226 CD2 TYR A 17 -8.449 -6.374 4.087 1.00 0.00 C ATOM 227 CE1 TYR A 17 -9.320 -3.898 5.058 1.00 0.00 C ATOM 228 CE2 TYR A 17 -9.552 -6.308 4.946 1.00 0.00 C ATOM 229 CZ TYR A 17 -9.987 -5.070 5.431 1.00 0.00 C ATOM 230 OH TYR A 17 -11.076 -5.007 6.277 1.00 0.00 O ATOM 0 H TYR A 17 -4.275 -5.687 2.312 1.00 0.00 H new ATOM 0 HA TYR A 17 -5.848 -3.228 2.698 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -6.918 -5.165 1.750 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -6.122 -6.262 2.860 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -7.700 -3.058 3.912 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -8.114 -7.330 3.712 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -9.657 -2.943 5.432 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -10.067 -7.212 5.234 1.00 0.00 H new ATOM 0 HH TYR A 17 -11.422 -5.911 6.433 1.00 0.00 H new ATOM 240 N ASP A 18 -4.870 -4.926 5.327 1.00 0.00 N ATOM 241 CA ASP A 18 -4.722 -4.799 6.805 1.00 0.00 C ATOM 242 C ASP A 18 -3.962 -3.515 7.174 1.00 0.00 C ATOM 243 O ASP A 18 -4.420 -2.747 7.996 1.00 0.00 O ATOM 244 CB ASP A 18 -3.927 -6.042 7.225 1.00 0.00 C ATOM 245 CG ASP A 18 -3.255 -5.800 8.580 1.00 0.00 C ATOM 246 OD1 ASP A 18 -3.836 -5.097 9.390 1.00 0.00 O ATOM 247 OD2 ASP A 18 -2.169 -6.319 8.782 1.00 0.00 O ATOM 0 H ASP A 18 -4.486 -5.782 4.927 1.00 0.00 H new ATOM 0 HA ASP A 18 -5.686 -4.736 7.309 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -4.591 -6.904 7.288 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -3.174 -6.274 6.472 1.00 0.00 H new ATOM 252 N PRO A 19 -2.814 -3.329 6.569 1.00 0.00 N ATOM 253 CA PRO A 19 -1.982 -2.132 6.869 1.00 0.00 C ATOM 254 C PRO A 19 -2.650 -0.844 6.373 1.00 0.00 C ATOM 255 O PRO A 19 -2.909 0.062 7.140 1.00 0.00 O ATOM 256 CB PRO A 19 -0.681 -2.404 6.118 1.00 0.00 C ATOM 257 CG PRO A 19 -1.059 -3.348 5.025 1.00 0.00 C ATOM 258 CD PRO A 19 -2.184 -4.192 5.560 1.00 0.00 C ATOM 0 HA PRO A 19 -1.832 -1.982 7.938 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -0.257 -1.484 5.716 1.00 0.00 H new ATOM 0 HB3 PRO A 19 0.071 -2.841 6.775 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -1.372 -2.804 4.134 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -0.210 -3.969 4.738 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -2.887 -4.468 4.774 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -1.816 -5.119 5.999 1.00 0.00 H new ATOM 266 N CYS A 20 -2.930 -0.747 5.103 1.00 0.00 N ATOM 267 CA CYS A 20 -3.576 0.493 4.585 1.00 0.00 C ATOM 268 C CYS A 20 -4.807 0.821 5.430 1.00 0.00 C ATOM 269 O CYS A 20 -5.154 1.970 5.626 1.00 0.00 O ATOM 270 CB CYS A 20 -3.980 0.166 3.146 1.00 0.00 C ATOM 271 SG CYS A 20 -4.485 1.686 2.301 1.00 0.00 S ATOM 0 H CYS A 20 -2.741 -1.467 4.405 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.914 1.358 4.627 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.145 -0.296 2.619 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.798 -0.554 3.141 1.00 0.00 H new ATOM 276 N PHE A 21 -5.464 -0.187 5.932 1.00 0.00 N ATOM 277 CA PHE A 21 -6.677 0.049 6.771 1.00 0.00 C ATOM 278 C PHE A 21 -6.278 0.621 8.133 1.00 0.00 C ATOM 279 O PHE A 21 -6.980 1.430 8.706 1.00 0.00 O ATOM 280 CB PHE A 21 -7.319 -1.329 6.939 1.00 0.00 C ATOM 281 CG PHE A 21 -8.463 -1.236 7.921 1.00 0.00 C ATOM 282 CD1 PHE A 21 -8.228 -1.417 9.289 1.00 0.00 C ATOM 283 CD2 PHE A 21 -9.758 -0.969 7.464 1.00 0.00 C ATOM 284 CE1 PHE A 21 -9.287 -1.331 10.200 1.00 0.00 C ATOM 285 CE2 PHE A 21 -10.818 -0.884 8.375 1.00 0.00 C ATOM 286 CZ PHE A 21 -10.582 -1.064 9.743 1.00 0.00 C ATOM 0 H PHE A 21 -5.214 -1.167 5.798 1.00 0.00 H new ATOM 0 HA PHE A 21 -7.359 0.765 6.313 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -7.680 -1.693 5.977 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -6.579 -2.046 7.294 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -7.228 -1.623 9.642 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -9.940 -0.828 6.409 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -9.105 -1.471 11.255 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -11.818 -0.679 8.022 1.00 0.00 H new ATOM 0 HZ PHE A 21 -11.400 -0.997 10.446 1.00 0.00 H new ATOM 296 N LYS A 22 -5.159 0.203 8.659 1.00 0.00 N ATOM 297 CA LYS A 22 -4.723 0.719 9.988 1.00 0.00 C ATOM 298 C LYS A 22 -3.863 1.973 9.814 1.00 0.00 C ATOM 299 O LYS A 22 -3.777 2.806 10.693 1.00 0.00 O ATOM 300 CB LYS A 22 -3.888 -0.404 10.612 1.00 0.00 C ATOM 301 CG LYS A 22 -4.573 -1.757 10.403 1.00 0.00 C ATOM 302 CD LYS A 22 -5.067 -2.287 11.748 1.00 0.00 C ATOM 303 CE LYS A 22 -3.904 -2.953 12.486 1.00 0.00 C ATOM 304 NZ LYS A 22 -4.541 -3.752 13.569 1.00 0.00 N ATOM 0 H LYS A 22 -4.529 -0.472 8.227 1.00 0.00 H new ATOM 0 HA LYS A 22 -5.574 0.990 10.613 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.894 -0.419 10.164 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -3.754 -0.218 11.678 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -5.409 -1.651 9.712 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.876 -2.465 9.954 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -5.473 -1.472 12.346 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.874 -3.003 11.595 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.324 -3.588 11.816 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -3.219 -2.210 12.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -3.805 -4.239 14.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.081 -3.121 14.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.182 -4.455 13.150 1.00 0.00 H new ATOM 318 N ALA A 23 -3.215 2.105 8.691 1.00 0.00 N ATOM 319 CA ALA A 23 -2.348 3.297 8.468 1.00 0.00 C ATOM 320 C ALA A 23 -3.171 4.478 7.946 1.00 0.00 C ATOM 321 O ALA A 23 -3.329 5.479 8.617 1.00 0.00 O ATOM 322 CB ALA A 23 -1.328 2.848 7.423 1.00 0.00 C ATOM 0 H ALA A 23 -3.247 1.440 7.918 1.00 0.00 H new ATOM 0 HA ALA A 23 -1.873 3.636 9.389 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -0.648 3.671 7.201 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -0.760 2.002 7.809 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -1.847 2.550 6.512 1.00 0.00 H new ATOM 328 N PHE A 24 -3.692 4.377 6.754 1.00 0.00 N ATOM 329 CA PHE A 24 -4.495 5.504 6.199 1.00 0.00 C ATOM 330 C PHE A 24 -5.948 5.404 6.671 1.00 0.00 C ATOM 331 O PHE A 24 -6.591 6.398 6.944 1.00 0.00 O ATOM 332 CB PHE A 24 -4.404 5.353 4.678 1.00 0.00 C ATOM 333 CG PHE A 24 -2.984 5.603 4.229 1.00 0.00 C ATOM 334 CD1 PHE A 24 -2.370 6.832 4.502 1.00 0.00 C ATOM 335 CD2 PHE A 24 -2.280 4.607 3.542 1.00 0.00 C ATOM 336 CE1 PHE A 24 -1.053 7.064 4.086 1.00 0.00 C ATOM 337 CE2 PHE A 24 -0.963 4.839 3.126 1.00 0.00 C ATOM 338 CZ PHE A 24 -0.349 6.068 3.398 1.00 0.00 C ATOM 0 H PHE A 24 -3.597 3.566 6.142 1.00 0.00 H new ATOM 0 HA PHE A 24 -4.125 6.475 6.529 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -4.719 4.352 4.382 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -5.079 6.057 4.191 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -2.912 7.600 5.033 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -2.753 3.659 3.333 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -0.580 8.012 4.296 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -0.421 4.070 2.595 1.00 0.00 H new ATOM 0 HZ PHE A 24 0.667 6.247 3.077 1.00 0.00 H new ATOM 348 N GLY A 25 -6.471 4.212 6.773 1.00 0.00 N ATOM 349 CA GLY A 25 -7.880 4.056 7.233 1.00 0.00 C ATOM 350 C GLY A 25 -8.718 3.431 6.117 1.00 0.00 C ATOM 351 O GLY A 25 -9.346 2.406 6.300 1.00 0.00 O ATOM 0 H GLY A 25 -5.985 3.342 6.558 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -7.915 3.428 8.123 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -8.292 5.026 7.511 1.00 0.00 H new ATOM 355 N ARG A 26 -8.736 4.038 4.961 1.00 0.00 N ATOM 356 CA ARG A 26 -9.537 3.474 3.836 1.00 0.00 C ATOM 357 C ARG A 26 -8.719 2.422 3.081 1.00 0.00 C ATOM 358 O ARG A 26 -7.776 2.738 2.383 1.00 0.00 O ATOM 359 CB ARG A 26 -9.846 4.667 2.930 1.00 0.00 C ATOM 360 CG ARG A 26 -11.130 5.349 3.405 1.00 0.00 C ATOM 361 CD ARG A 26 -12.337 4.698 2.724 1.00 0.00 C ATOM 362 NE ARG A 26 -13.160 4.155 3.840 1.00 0.00 N ATOM 363 CZ ARG A 26 -13.761 4.967 4.667 1.00 0.00 C ATOM 364 NH1 ARG A 26 -13.637 6.260 4.525 1.00 0.00 N ATOM 365 NH2 ARG A 26 -14.487 4.488 5.639 1.00 0.00 N ATOM 0 H ARG A 26 -8.232 4.898 4.747 1.00 0.00 H new ATOM 0 HA ARG A 26 -10.446 2.981 4.182 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -9.017 5.375 2.948 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -9.959 4.334 1.898 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -11.220 5.264 4.488 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -11.097 6.413 3.171 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -12.898 5.424 2.136 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -12.026 3.907 2.041 1.00 0.00 H new ATOM 0 HE ARG A 26 -13.254 3.146 3.959 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -13.069 6.638 3.766 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -14.108 6.892 5.173 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -14.585 3.479 5.753 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -14.957 5.122 6.285 1.00 0.00 H new ATOM 379 N ALA A 27 -9.072 1.172 3.216 1.00 0.00 N ATOM 380 CA ALA A 27 -8.314 0.101 2.507 1.00 0.00 C ATOM 381 C ALA A 27 -8.573 0.177 1.000 1.00 0.00 C ATOM 382 O ALA A 27 -9.433 -0.501 0.473 1.00 0.00 O ATOM 383 CB ALA A 27 -8.854 -1.210 3.078 1.00 0.00 C ATOM 0 H ALA A 27 -9.852 0.846 3.786 1.00 0.00 H new ATOM 0 HA ALA A 27 -7.237 0.195 2.648 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -8.345 -2.050 2.605 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.679 -1.238 4.153 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -9.924 -1.278 2.883 1.00 0.00 H new ATOM 389 N HIS A 28 -7.836 0.997 0.303 1.00 0.00 N ATOM 390 CA HIS A 28 -8.041 1.115 -1.168 1.00 0.00 C ATOM 391 C HIS A 28 -6.737 1.552 -1.843 1.00 0.00 C ATOM 392 O HIS A 28 -6.522 2.719 -2.112 1.00 0.00 O ATOM 393 CB HIS A 28 -9.123 2.186 -1.327 1.00 0.00 C ATOM 394 CG HIS A 28 -9.933 1.904 -2.562 1.00 0.00 C ATOM 395 ND1 HIS A 28 -9.344 1.560 -3.767 1.00 0.00 N ATOM 396 CD2 HIS A 28 -11.286 1.913 -2.794 1.00 0.00 C ATOM 397 CE1 HIS A 28 -10.331 1.378 -4.664 1.00 0.00 C ATOM 398 NE2 HIS A 28 -11.535 1.580 -4.123 1.00 0.00 N ATOM 0 H HIS A 28 -7.101 1.590 0.688 1.00 0.00 H new ATOM 0 HA HIS A 28 -8.335 0.172 -1.629 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -9.770 2.197 -0.450 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -8.665 3.173 -1.397 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -12.042 2.143 -2.058 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -10.169 1.102 -5.696 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -12.442 1.506 -4.584 1.00 0.00 H new ATOM 406 N GLY A 29 -5.860 0.623 -2.113 1.00 0.00 N ATOM 407 CA GLY A 29 -4.570 0.986 -2.761 1.00 0.00 C ATOM 408 C GLY A 29 -4.276 0.033 -3.918 1.00 0.00 C ATOM 409 O GLY A 29 -5.104 -0.765 -4.308 1.00 0.00 O ATOM 0 H GLY A 29 -5.982 -0.370 -1.913 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -4.614 2.012 -3.127 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -3.762 0.943 -2.030 1.00 0.00 H new ATOM 413 N LYS A 30 -3.099 0.118 -4.472 1.00 0.00 N ATOM 414 CA LYS A 30 -2.744 -0.776 -5.613 1.00 0.00 C ATOM 415 C LYS A 30 -1.276 -1.197 -5.530 1.00 0.00 C ATOM 416 O LYS A 30 -0.746 -1.416 -4.463 1.00 0.00 O ATOM 417 CB LYS A 30 -2.981 0.073 -6.856 1.00 0.00 C ATOM 418 CG LYS A 30 -3.335 -0.836 -8.034 1.00 0.00 C ATOM 419 CD LYS A 30 -4.752 -0.519 -8.516 1.00 0.00 C ATOM 420 CE LYS A 30 -5.251 -1.653 -9.414 1.00 0.00 C ATOM 421 NZ LYS A 30 -6.709 -1.758 -9.128 1.00 0.00 N ATOM 0 H LYS A 30 -2.366 0.767 -4.185 1.00 0.00 H new ATOM 0 HA LYS A 30 -3.334 -1.693 -5.616 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -3.788 0.784 -6.676 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -2.089 0.655 -7.087 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -2.622 -0.691 -8.846 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -3.267 -1.882 -7.733 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -5.419 -0.396 -7.663 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -4.759 0.423 -9.064 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -5.070 -1.432 -10.466 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -4.737 -2.588 -9.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -7.123 -2.516 -9.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -6.850 -1.976 -8.121 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -7.173 -0.856 -9.356 1.00 0.00 H new ATOM 435 N CYS A 31 -0.618 -1.311 -6.652 1.00 0.00 N ATOM 436 CA CYS A 31 0.818 -1.720 -6.640 1.00 0.00 C ATOM 437 C CYS A 31 1.676 -0.672 -7.358 1.00 0.00 C ATOM 438 O CYS A 31 1.857 -0.720 -8.559 1.00 0.00 O ATOM 439 CB CYS A 31 0.855 -3.048 -7.394 1.00 0.00 C ATOM 440 SG CYS A 31 2.573 -3.580 -7.598 1.00 0.00 S ATOM 0 H CYS A 31 -1.012 -1.139 -7.577 1.00 0.00 H new ATOM 0 HA CYS A 31 1.212 -1.812 -5.628 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.292 -3.804 -6.847 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.379 -2.938 -8.368 1.00 0.00 H new ATOM 445 N MET A 32 2.207 0.271 -6.630 1.00 0.00 N ATOM 446 CA MET A 32 3.054 1.321 -7.267 1.00 0.00 C ATOM 447 C MET A 32 4.527 1.096 -6.913 1.00 0.00 C ATOM 448 O MET A 32 4.854 0.677 -5.820 1.00 0.00 O ATOM 449 CB MET A 32 2.555 2.638 -6.674 1.00 0.00 C ATOM 450 CG MET A 32 2.782 3.768 -7.677 1.00 0.00 C ATOM 451 SD MET A 32 3.410 5.228 -6.812 1.00 0.00 S ATOM 452 CE MET A 32 3.507 6.314 -8.256 1.00 0.00 C ATOM 0 H MET A 32 2.091 0.361 -5.621 1.00 0.00 H new ATOM 0 HA MET A 32 2.984 1.309 -8.355 1.00 0.00 H new ATOM 0 HB2 MET A 32 1.495 2.561 -6.431 1.00 0.00 H new ATOM 0 HB3 MET A 32 3.081 2.852 -5.744 1.00 0.00 H new ATOM 0 HG2 MET A 32 3.492 3.452 -8.442 1.00 0.00 H new ATOM 0 HG3 MET A 32 1.849 4.008 -8.187 1.00 0.00 H new ATOM 0 HE1 MET A 32 3.879 7.292 -7.951 1.00 0.00 H new ATOM 0 HE2 MET A 32 4.185 5.881 -8.992 1.00 0.00 H new ATOM 0 HE3 MET A 32 2.516 6.424 -8.696 1.00 0.00 H new ATOM 462 N ASN A 33 5.421 1.370 -7.826 1.00 0.00 N ATOM 463 CA ASN A 33 6.870 1.168 -7.533 1.00 0.00 C ATOM 464 C ASN A 33 7.093 -0.213 -6.907 1.00 0.00 C ATOM 465 O ASN A 33 7.960 -0.394 -6.076 1.00 0.00 O ATOM 466 CB ASN A 33 7.230 2.274 -6.541 1.00 0.00 C ATOM 467 CG ASN A 33 8.750 2.446 -6.498 1.00 0.00 C ATOM 468 OD1 ASN A 33 9.272 3.606 -6.789 1.00 0.00 O flip ATOM 469 ND2 ASN A 33 9.469 1.515 -6.196 1.00 0.00 N flip ATOM 0 H ASN A 33 5.211 1.724 -8.759 1.00 0.00 H new ATOM 0 HA ASN A 33 7.486 1.212 -8.431 1.00 0.00 H new ATOM 0 HB2 ASN A 33 6.756 3.210 -6.836 1.00 0.00 H new ATOM 0 HB3 ASN A 33 6.853 2.024 -5.549 1.00 0.00 H new ATOM 0 HD21 ASN A 33 9.061 0.608 -5.969 1.00 0.00 H new ATOM 0 HD22 ASN A 33 10.481 1.640 -6.170 1.00 0.00 H new ATOM 476 N ASN A 34 6.307 -1.184 -7.297 1.00 0.00 N ATOM 477 CA ASN A 34 6.457 -2.562 -6.729 1.00 0.00 C ATOM 478 C ASN A 34 5.945 -2.603 -5.283 1.00 0.00 C ATOM 479 O ASN A 34 5.933 -3.642 -4.648 1.00 0.00 O ATOM 480 CB ASN A 34 7.958 -2.871 -6.775 1.00 0.00 C ATOM 481 CG ASN A 34 8.566 -2.325 -8.071 1.00 0.00 C ATOM 482 OD1 ASN A 34 9.526 -1.582 -8.039 1.00 0.00 O ATOM 483 ND2 ASN A 34 8.042 -2.665 -9.216 1.00 0.00 N ATOM 0 H ASN A 34 5.563 -1.083 -7.988 1.00 0.00 H new ATOM 0 HA ASN A 34 5.880 -3.294 -7.293 1.00 0.00 H new ATOM 0 HB2 ASN A 34 8.456 -2.425 -5.914 1.00 0.00 H new ATOM 0 HB3 ASN A 34 8.118 -3.947 -6.714 1.00 0.00 H new ATOM 0 HD21 ASN A 34 8.439 -2.307 -10.085 1.00 0.00 H new ATOM 0 HD22 ASN A 34 7.236 -3.289 -9.243 1.00 0.00 H new ATOM 490 N LYS A 35 5.518 -1.486 -4.759 1.00 0.00 N ATOM 491 CA LYS A 35 5.007 -1.462 -3.359 1.00 0.00 C ATOM 492 C LYS A 35 3.516 -1.126 -3.356 1.00 0.00 C ATOM 493 O LYS A 35 3.016 -0.479 -4.256 1.00 0.00 O ATOM 494 CB LYS A 35 5.806 -0.356 -2.667 1.00 0.00 C ATOM 495 CG LYS A 35 7.119 -0.930 -2.129 1.00 0.00 C ATOM 496 CD LYS A 35 8.227 0.119 -2.252 1.00 0.00 C ATOM 497 CE LYS A 35 9.588 -0.577 -2.319 1.00 0.00 C ATOM 498 NZ LYS A 35 9.727 -1.278 -1.012 1.00 0.00 N ATOM 0 H LYS A 35 5.501 -0.587 -5.241 1.00 0.00 H new ATOM 0 HA LYS A 35 5.121 -2.422 -2.856 1.00 0.00 H new ATOM 0 HB2 LYS A 35 6.011 0.452 -3.369 1.00 0.00 H new ATOM 0 HB3 LYS A 35 5.223 0.071 -1.851 1.00 0.00 H new ATOM 0 HG2 LYS A 35 6.998 -1.226 -1.087 1.00 0.00 H new ATOM 0 HG3 LYS A 35 7.390 -1.827 -2.685 1.00 0.00 H new ATOM 0 HD2 LYS A 35 8.072 0.723 -3.146 1.00 0.00 H new ATOM 0 HD3 LYS A 35 8.196 0.797 -1.399 1.00 0.00 H new ATOM 0 HE2 LYS A 35 9.631 -1.280 -3.151 1.00 0.00 H new ATOM 0 HE3 LYS A 35 10.393 0.143 -2.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 10.728 -1.502 -0.843 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 9.376 -0.664 -0.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 9.174 -2.158 -1.030 1.00 0.00 H new ATOM 512 N CYS A 36 2.800 -1.552 -2.355 1.00 0.00 N ATOM 513 CA CYS A 36 1.344 -1.246 -2.310 1.00 0.00 C ATOM 514 C CYS A 36 1.132 0.250 -2.071 1.00 0.00 C ATOM 515 O CYS A 36 1.566 0.795 -1.075 1.00 0.00 O ATOM 516 CB CYS A 36 0.798 -2.062 -1.138 1.00 0.00 C ATOM 517 SG CYS A 36 0.252 -3.683 -1.731 1.00 0.00 S ATOM 0 H CYS A 36 3.157 -2.096 -1.570 1.00 0.00 H new ATOM 0 HA CYS A 36 0.839 -1.496 -3.243 1.00 0.00 H new ATOM 0 HB2 CYS A 36 1.568 -2.182 -0.376 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.034 -1.535 -0.671 1.00 0.00 H new ATOM 522 N ARG A 37 0.472 0.923 -2.976 1.00 0.00 N ATOM 523 CA ARG A 37 0.241 2.384 -2.790 1.00 0.00 C ATOM 524 C ARG A 37 -1.251 2.665 -2.609 1.00 0.00 C ATOM 525 O ARG A 37 -2.066 2.302 -3.433 1.00 0.00 O ATOM 526 CB ARG A 37 0.755 3.039 -4.073 1.00 0.00 C ATOM 527 CG ARG A 37 0.956 4.537 -3.833 1.00 0.00 C ATOM 528 CD ARG A 37 -0.037 5.334 -4.684 1.00 0.00 C ATOM 529 NE ARG A 37 0.774 6.419 -5.303 1.00 0.00 N ATOM 530 CZ ARG A 37 0.197 7.339 -6.029 1.00 0.00 C ATOM 531 NH1 ARG A 37 -1.095 7.310 -6.220 1.00 0.00 N ATOM 532 NH2 ARG A 37 0.914 8.289 -6.564 1.00 0.00 N ATOM 0 H ARG A 37 0.085 0.526 -3.832 1.00 0.00 H new ATOM 0 HA ARG A 37 0.748 2.769 -1.905 1.00 0.00 H new ATOM 0 HB2 ARG A 37 1.695 2.579 -4.378 1.00 0.00 H new ATOM 0 HB3 ARG A 37 0.045 2.881 -4.885 1.00 0.00 H new ATOM 0 HG2 ARG A 37 0.813 4.768 -2.778 1.00 0.00 H new ATOM 0 HG3 ARG A 37 1.977 4.822 -4.086 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -0.500 4.705 -5.444 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -0.842 5.742 -4.073 1.00 0.00 H new ATOM 0 HE ARG A 37 1.784 6.444 -5.160 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -1.656 6.568 -5.802 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -1.543 8.030 -6.787 1.00 0.00 H new ATOM 0 HH21 ARG A 37 1.923 8.312 -6.415 1.00 0.00 H new ATOM 0 HH22 ARG A 37 0.466 9.008 -7.131 1.00 0.00 H new ATOM 546 N CYS A 38 -1.616 3.313 -1.539 1.00 0.00 N ATOM 547 CA CYS A 38 -3.056 3.619 -1.315 1.00 0.00 C ATOM 548 C CYS A 38 -3.363 5.042 -1.785 1.00 0.00 C ATOM 549 O CYS A 38 -2.595 5.957 -1.561 1.00 0.00 O ATOM 550 CB CYS A 38 -3.266 3.487 0.194 1.00 0.00 C ATOM 551 SG CYS A 38 -3.336 1.734 0.640 1.00 0.00 S ATOM 0 H CYS A 38 -0.982 3.643 -0.812 1.00 0.00 H new ATOM 0 HA CYS A 38 -3.715 2.950 -1.869 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.453 3.978 0.730 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.189 3.986 0.489 1.00 0.00 H new ATOM 556 N TYR A 39 -4.476 5.240 -2.439 1.00 0.00 N ATOM 557 CA TYR A 39 -4.812 6.611 -2.921 1.00 0.00 C ATOM 558 C TYR A 39 -5.783 7.293 -1.948 1.00 0.00 C ATOM 559 O TYR A 39 -6.661 6.665 -1.390 1.00 0.00 O ATOM 560 CB TYR A 39 -5.441 6.407 -4.310 1.00 0.00 C ATOM 561 CG TYR A 39 -6.941 6.239 -4.202 1.00 0.00 C ATOM 562 CD1 TYR A 39 -7.488 4.976 -3.945 1.00 0.00 C ATOM 563 CD2 TYR A 39 -7.783 7.346 -4.365 1.00 0.00 C ATOM 564 CE1 TYR A 39 -8.876 4.822 -3.851 1.00 0.00 C ATOM 565 CE2 TYR A 39 -9.172 7.190 -4.271 1.00 0.00 C ATOM 566 CZ TYR A 39 -9.718 5.928 -4.014 1.00 0.00 C ATOM 567 OH TYR A 39 -11.086 5.773 -3.921 1.00 0.00 O ATOM 0 H TYR A 39 -5.162 4.518 -2.659 1.00 0.00 H new ATOM 0 HA TYR A 39 -3.939 7.261 -2.979 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -5.211 7.261 -4.947 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -5.006 5.528 -4.786 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -6.840 4.121 -3.819 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -7.361 8.320 -4.563 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -9.298 3.848 -3.652 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -9.821 8.044 -4.397 1.00 0.00 H new ATOM 0 HH TYR A 39 -11.523 6.639 -4.058 1.00 0.00 H new ATOM 577 N THR A 40 -5.626 8.571 -1.739 1.00 0.00 N ATOM 578 CA THR A 40 -6.534 9.290 -0.800 1.00 0.00 C ATOM 579 C THR A 40 -7.676 9.955 -1.572 1.00 0.00 C ATOM 580 O THR A 40 -7.477 10.265 -2.735 1.00 0.00 O ATOM 581 CB THR A 40 -5.650 10.344 -0.131 1.00 0.00 C ATOM 582 OG1 THR A 40 -5.335 11.359 -1.073 1.00 0.00 O ATOM 583 CG2 THR A 40 -4.361 9.688 0.367 1.00 0.00 C ATOM 584 OXT THR A 40 -8.730 10.142 -0.987 1.00 0.00 O ATOM 0 H THR A 40 -4.909 9.149 -2.177 1.00 0.00 H new ATOM 0 HA THR A 40 -6.994 8.621 -0.073 1.00 0.00 H new ATOM 0 HB THR A 40 -6.180 10.783 0.714 1.00 0.00 H new ATOM 0 HG1 THR A 40 -4.770 12.037 -0.647 1.00 0.00 H new ATOM 0 HG21 THR A 40 -3.731 10.439 0.844 1.00 0.00 H new ATOM 0 HG22 THR A 40 -4.605 8.908 1.088 1.00 0.00 H new ATOM 0 HG23 THR A 40 -3.827 9.249 -0.476 1.00 0.00 H new TER 592 THR A 40