USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 274 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 29 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 38 LYS NZ :NH3+ 166:sc= 1.06 (180deg=0.919) USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 ASN : amide:sc= -2.26! X(o=-2.3!,f=-1.9) USER MOD Single : A 16 HIS : no HD1:sc= -0.0112 K(o=-0.011,f=-0.83) USER MOD Single : A 17 ASN : amide:sc= -2.53! C(o=-2.5!,f=-5!) USER MOD Single : A 18 HIS : no HD1:sc=-0.00311 X(o=-0.0031,f=-0.28) USER MOD Single : A 20 LYS NZ :NH3+ 162:sc= -0.131 (180deg=-0.491) USER MOD Single : A 21 SER OG : rot 79:sc= 1.07 USER MOD Single : A 23 LYS NZ :NH3+ -170:sc= -0.0393 (180deg=-0.207) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0256) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N PHE A 2 2.945 -3.272 5.493 1.00 0.87 N ATOM 11 CA PHE A 2 1.768 -3.592 4.682 1.00 0.62 C ATOM 12 C PHE A 2 2.172 -3.909 3.247 1.00 0.61 C ATOM 13 O PHE A 2 1.483 -3.544 2.295 1.00 1.03 O ATOM 14 CB PHE A 2 0.752 -2.446 4.706 1.00 0.60 C ATOM 15 CG PHE A 2 0.260 -2.102 6.083 1.00 0.69 C ATOM 16 CD1 PHE A 2 -0.320 -3.069 6.885 1.00 0.81 C ATOM 17 CD2 PHE A 2 0.373 -0.810 6.574 1.00 0.85 C ATOM 18 CE1 PHE A 2 -0.774 -2.758 8.151 1.00 0.98 C ATOM 19 CE2 PHE A 2 -0.079 -0.492 7.838 1.00 1.03 C ATOM 20 CZ PHE A 2 -0.647 -1.462 8.630 1.00 1.06 C ATOM 0 HA PHE A 2 1.297 -4.474 5.115 1.00 0.62 H new ATOM 0 HB2 PHE A 2 1.206 -1.561 4.261 1.00 0.60 H new ATOM 0 HB3 PHE A 2 -0.100 -2.715 4.082 1.00 0.60 H new ATOM 0 HD1 PHE A 2 -0.419 -4.079 6.516 1.00 0.81 H new ATOM 0 HD2 PHE A 2 0.820 -0.043 5.959 1.00 0.85 H new ATOM 0 HE1 PHE A 2 -1.227 -3.521 8.767 1.00 0.98 H new ATOM 0 HE2 PHE A 2 0.013 0.519 8.206 1.00 1.03 H new ATOM 0 HZ PHE A 2 -0.994 -1.216 9.623 1.00 1.06 H new ATOM 30 N GLY A 3 3.299 -4.592 3.104 1.00 0.70 N ATOM 31 CA GLY A 3 3.796 -4.939 1.792 1.00 0.68 C ATOM 32 C GLY A 3 4.855 -3.978 1.302 1.00 0.62 C ATOM 33 O GLY A 3 5.724 -4.347 0.517 1.00 0.93 O ATOM 0 H GLY A 3 3.879 -4.913 3.879 1.00 0.70 H new ATOM 0 HA2 GLY A 3 4.209 -5.947 1.818 1.00 0.68 H new ATOM 0 HA3 GLY A 3 2.967 -4.953 1.085 1.00 0.68 H new ATOM 37 N CYS A 4 4.788 -2.742 1.761 1.00 0.67 N ATOM 38 CA CYS A 4 5.737 -1.735 1.328 1.00 0.67 C ATOM 39 C CYS A 4 6.905 -1.647 2.297 1.00 0.63 C ATOM 40 O CYS A 4 6.742 -1.254 3.451 1.00 0.99 O ATOM 41 CB CYS A 4 5.056 -0.375 1.197 1.00 0.92 C ATOM 42 SG CYS A 4 6.151 0.934 0.563 1.00 1.42 S ATOM 0 H CYS A 4 4.091 -2.413 2.429 1.00 0.67 H new ATOM 0 HA CYS A 4 6.119 -2.027 0.350 1.00 0.67 H new ATOM 0 HB2 CYS A 4 4.197 -0.471 0.533 1.00 0.92 H new ATOM 0 HB3 CYS A 4 4.673 -0.075 2.172 1.00 0.92 H new ATOM 47 N ASN A 5 8.083 -2.026 1.824 1.00 0.63 N ATOM 48 CA ASN A 5 9.288 -1.967 2.637 1.00 0.68 C ATOM 49 C ASN A 5 10.404 -1.258 1.881 1.00 0.67 C ATOM 50 O ASN A 5 11.569 -1.658 1.943 1.00 0.87 O ATOM 51 CB ASN A 5 9.745 -3.370 3.051 1.00 0.85 C ATOM 52 CG ASN A 5 8.784 -4.047 4.011 1.00 1.03 C ATOM 53 OD1 ASN A 5 8.863 -3.852 5.223 1.00 1.57 O ATOM 54 ND2 ASN A 5 7.889 -4.866 3.482 1.00 0.92 N ATOM 0 H ASN A 5 8.230 -2.379 0.878 1.00 0.63 H new ATOM 0 HA ASN A 5 9.055 -1.403 3.540 1.00 0.68 H new ATOM 0 HB2 ASN A 5 9.855 -3.988 2.160 1.00 0.85 H new ATOM 0 HB3 ASN A 5 10.728 -3.303 3.517 1.00 0.85 H new ATOM 0 HD21 ASN A 5 7.233 -5.362 4.085 1.00 0.92 H new ATOM 0 HD22 ASN A 5 7.856 -5.001 2.472 1.00 0.92 H new ATOM 61 N GLY A 6 10.036 -0.217 1.150 1.00 0.64 N ATOM 62 CA GLY A 6 11.014 0.581 0.443 1.00 0.77 C ATOM 63 C GLY A 6 10.474 1.137 -0.847 1.00 0.55 C ATOM 64 O GLY A 6 9.397 0.753 -1.282 1.00 0.55 O ATOM 0 H GLY A 6 9.070 0.091 1.034 1.00 0.64 H new ATOM 0 HA2 GLY A 6 11.340 1.402 1.082 1.00 0.77 H new ATOM 0 HA3 GLY A 6 11.893 -0.028 0.233 1.00 0.77 H new ATOM 68 N PRO A 7 11.235 2.024 -1.492 1.00 0.72 N ATOM 69 CA PRO A 7 10.844 2.653 -2.757 1.00 0.81 C ATOM 70 C PRO A 7 11.012 1.703 -3.938 1.00 0.78 C ATOM 71 O PRO A 7 10.475 1.927 -5.022 1.00 0.97 O ATOM 72 CB PRO A 7 11.819 3.822 -2.868 1.00 1.07 C ATOM 73 CG PRO A 7 13.038 3.355 -2.149 1.00 1.06 C ATOM 74 CD PRO A 7 12.552 2.486 -1.028 1.00 1.03 C ATOM 0 HA PRO A 7 9.795 2.949 -2.773 1.00 0.81 H new ATOM 0 HB2 PRO A 7 12.038 4.060 -3.909 1.00 1.07 H new ATOM 0 HB3 PRO A 7 11.411 4.725 -2.414 1.00 1.07 H new ATOM 0 HG2 PRO A 7 13.695 2.798 -2.817 1.00 1.06 H new ATOM 0 HG3 PRO A 7 13.613 4.199 -1.767 1.00 1.06 H new ATOM 0 HD2 PRO A 7 13.228 1.651 -0.846 1.00 1.03 H new ATOM 0 HD3 PRO A 7 12.475 3.043 -0.094 1.00 1.03 H new ATOM 82 N TRP A 8 11.781 0.651 -3.712 1.00 0.77 N ATOM 83 CA TRP A 8 12.004 -0.380 -4.717 1.00 0.98 C ATOM 84 C TRP A 8 11.451 -1.713 -4.223 1.00 0.88 C ATOM 85 O TRP A 8 11.635 -2.756 -4.849 1.00 1.10 O ATOM 86 CB TRP A 8 13.501 -0.504 -5.026 1.00 1.25 C ATOM 87 CG TRP A 8 14.306 -1.128 -3.920 1.00 1.34 C ATOM 88 CD1 TRP A 8 14.452 -0.668 -2.642 1.00 1.33 C ATOM 89 CD2 TRP A 8 15.085 -2.327 -4.005 1.00 2.11 C ATOM 90 NE1 TRP A 8 15.264 -1.511 -1.927 1.00 1.96 N ATOM 91 CE2 TRP A 8 15.668 -2.535 -2.741 1.00 2.56 C ATOM 92 CE3 TRP A 8 15.343 -3.246 -5.025 1.00 2.70 C ATOM 93 CZ2 TRP A 8 16.492 -3.625 -2.473 1.00 3.57 C ATOM 94 CZ3 TRP A 8 16.161 -4.326 -4.758 1.00 3.69 C ATOM 95 CH2 TRP A 8 16.728 -4.508 -3.491 1.00 4.12 C ATOM 0 H TRP A 8 12.268 0.486 -2.831 1.00 0.77 H new ATOM 0 HA TRP A 8 11.484 -0.101 -5.634 1.00 0.98 H new ATOM 0 HB2 TRP A 8 13.626 -1.098 -5.932 1.00 1.25 H new ATOM 0 HB3 TRP A 8 13.901 0.488 -5.237 1.00 1.25 H new ATOM 0 HD1 TRP A 8 13.995 0.229 -2.251 1.00 1.33 H new ATOM 0 HE1 TRP A 8 15.525 -1.394 -0.948 1.00 1.96 H new ATOM 0 HE3 TRP A 8 14.910 -3.114 -6.006 1.00 2.70 H new ATOM 0 HZ2 TRP A 8 16.929 -3.768 -1.496 1.00 3.57 H new ATOM 0 HZ3 TRP A 8 16.367 -5.042 -5.540 1.00 3.69 H new ATOM 0 HH2 TRP A 8 17.364 -5.362 -3.314 1.00 4.12 H new ATOM 106 N ASN A 9 10.774 -1.659 -3.088 1.00 0.66 N ATOM 107 CA ASN A 9 10.222 -2.847 -2.457 1.00 0.70 C ATOM 108 C ASN A 9 8.837 -2.515 -1.916 1.00 0.61 C ATOM 109 O ASN A 9 8.490 -2.821 -0.772 1.00 0.83 O ATOM 110 CB ASN A 9 11.162 -3.339 -1.346 1.00 0.88 C ATOM 111 CG ASN A 9 10.723 -4.656 -0.719 1.00 1.11 C ATOM 112 OD1 ASN A 9 10.062 -5.479 -1.355 1.00 1.60 O ATOM 113 ND2 ASN A 9 11.105 -4.872 0.532 1.00 1.30 N ATOM 0 H ASN A 9 10.592 -0.794 -2.579 1.00 0.66 H new ATOM 0 HA ASN A 9 10.129 -3.654 -3.184 1.00 0.70 H new ATOM 0 HB2 ASN A 9 12.165 -3.457 -1.755 1.00 0.88 H new ATOM 0 HB3 ASN A 9 11.223 -2.578 -0.568 1.00 0.88 H new ATOM 0 HD21 ASN A 9 10.852 -5.743 0.999 1.00 1.30 H new ATOM 0 HD22 ASN A 9 11.652 -4.167 1.027 1.00 1.30 H new ATOM 120 N GLU A 10 8.060 -1.848 -2.754 1.00 0.63 N ATOM 121 CA GLU A 10 6.723 -1.420 -2.405 1.00 0.64 C ATOM 122 C GLU A 10 5.681 -2.313 -3.064 1.00 0.55 C ATOM 123 O GLU A 10 5.306 -2.103 -4.218 1.00 1.21 O ATOM 124 CB GLU A 10 6.502 0.043 -2.813 1.00 0.89 C ATOM 125 CG GLU A 10 7.627 0.648 -3.646 1.00 0.69 C ATOM 126 CD GLU A 10 7.668 0.123 -5.067 1.00 1.11 C ATOM 127 OE1 GLU A 10 8.287 -0.939 -5.294 1.00 1.62 O ATOM 128 OE2 GLU A 10 7.081 0.764 -5.965 1.00 1.55 O ATOM 0 H GLU A 10 8.344 -1.589 -3.699 1.00 0.63 H new ATOM 0 HA GLU A 10 6.613 -1.501 -1.324 1.00 0.64 H new ATOM 0 HB2 GLU A 10 5.572 0.112 -3.378 1.00 0.89 H new ATOM 0 HB3 GLU A 10 6.373 0.642 -1.912 1.00 0.89 H new ATOM 0 HG2 GLU A 10 7.510 1.732 -3.669 1.00 0.69 H new ATOM 0 HG3 GLU A 10 8.581 0.440 -3.161 1.00 0.69 H new ATOM 135 N ASP A 11 5.230 -3.321 -2.330 1.00 0.55 N ATOM 136 CA ASP A 11 4.206 -4.230 -2.825 1.00 0.50 C ATOM 137 C ASP A 11 2.859 -3.532 -2.931 1.00 0.53 C ATOM 138 O ASP A 11 2.126 -3.408 -1.944 1.00 1.03 O ATOM 139 CB ASP A 11 4.079 -5.454 -1.921 1.00 0.65 C ATOM 140 CG ASP A 11 5.125 -6.512 -2.200 1.00 1.13 C ATOM 141 OD1 ASP A 11 6.311 -6.263 -1.896 1.00 1.78 O ATOM 142 OD2 ASP A 11 4.775 -7.592 -2.720 1.00 1.49 O ATOM 0 H ASP A 11 5.558 -3.530 -1.387 1.00 0.55 H new ATOM 0 HA ASP A 11 4.512 -4.555 -3.819 1.00 0.50 H new ATOM 0 HB2 ASP A 11 4.158 -5.139 -0.881 1.00 0.65 H new ATOM 0 HB3 ASP A 11 3.088 -5.890 -2.047 1.00 0.65 H new ATOM 147 N ASP A 12 2.543 -3.085 -4.139 1.00 0.60 N ATOM 148 CA ASP A 12 1.282 -2.404 -4.417 1.00 0.64 C ATOM 149 C ASP A 12 0.098 -3.286 -4.049 1.00 0.51 C ATOM 150 O ASP A 12 -0.891 -2.811 -3.493 1.00 0.51 O ATOM 151 CB ASP A 12 1.179 -2.031 -5.900 1.00 0.85 C ATOM 152 CG ASP A 12 2.263 -1.076 -6.353 1.00 1.58 C ATOM 153 OD1 ASP A 12 3.295 -1.545 -6.874 1.00 2.40 O ATOM 154 OD2 ASP A 12 2.096 0.148 -6.181 1.00 1.76 O ATOM 0 H ASP A 12 3.150 -3.183 -4.953 1.00 0.60 H new ATOM 0 HA ASP A 12 1.261 -1.497 -3.812 1.00 0.64 H new ATOM 0 HB2 ASP A 12 1.230 -2.939 -6.501 1.00 0.85 H new ATOM 0 HB3 ASP A 12 0.205 -1.579 -6.087 1.00 0.85 H new ATOM 159 N LEU A 13 0.214 -4.574 -4.347 1.00 0.47 N ATOM 160 CA LEU A 13 -0.877 -5.506 -4.147 1.00 0.44 C ATOM 161 C LEU A 13 -1.166 -5.691 -2.660 1.00 0.34 C ATOM 162 O LEU A 13 -2.318 -5.647 -2.238 1.00 0.31 O ATOM 163 CB LEU A 13 -0.529 -6.845 -4.784 1.00 0.52 C ATOM 164 CG LEU A 13 -1.677 -7.558 -5.512 1.00 0.68 C ATOM 165 CD1 LEU A 13 -2.925 -7.618 -4.650 1.00 0.95 C ATOM 166 CD2 LEU A 13 -1.981 -6.869 -6.832 1.00 0.98 C ATOM 0 H LEU A 13 1.061 -4.994 -4.730 1.00 0.47 H new ATOM 0 HA LEU A 13 -1.772 -5.102 -4.620 1.00 0.44 H new ATOM 0 HB2 LEU A 13 0.284 -6.688 -5.493 1.00 0.52 H new ATOM 0 HB3 LEU A 13 -0.150 -7.508 -4.006 1.00 0.52 H new ATOM 0 HG LEU A 13 -1.358 -8.580 -5.714 1.00 0.68 H new ATOM 0 HD11 LEU A 13 -3.719 -8.129 -5.195 1.00 0.95 H new ATOM 0 HD12 LEU A 13 -2.707 -8.162 -3.731 1.00 0.95 H new ATOM 0 HD13 LEU A 13 -3.247 -6.606 -4.404 1.00 0.95 H new ATOM 0 HD21 LEU A 13 -2.797 -7.388 -7.334 1.00 0.98 H new ATOM 0 HD22 LEU A 13 -2.270 -5.835 -6.645 1.00 0.98 H new ATOM 0 HD23 LEU A 13 -1.094 -6.889 -7.466 1.00 0.98 H new ATOM 178 N ARG A 14 -0.119 -5.903 -1.873 1.00 0.35 N ATOM 179 CA ARG A 14 -0.271 -6.037 -0.424 1.00 0.36 C ATOM 180 C ARG A 14 -0.969 -4.813 0.168 1.00 0.33 C ATOM 181 O ARG A 14 -1.853 -4.945 1.016 1.00 0.37 O ATOM 182 CB ARG A 14 1.085 -6.220 0.260 1.00 0.46 C ATOM 183 CG ARG A 14 1.515 -7.667 0.478 1.00 0.77 C ATOM 184 CD ARG A 14 2.103 -8.307 -0.771 1.00 1.03 C ATOM 185 NE ARG A 14 1.086 -8.873 -1.652 1.00 1.93 N ATOM 186 CZ ARG A 14 1.303 -9.176 -2.933 1.00 2.94 C ATOM 187 NH1 ARG A 14 2.466 -8.876 -3.504 1.00 3.20 N ATOM 188 NH2 ARG A 14 0.358 -9.768 -3.648 1.00 4.04 N ATOM 0 H ARG A 14 0.841 -5.986 -2.208 1.00 0.35 H new ATOM 0 HA ARG A 14 -0.882 -6.922 -0.246 1.00 0.36 H new ATOM 0 HB2 ARG A 14 1.846 -5.718 -0.338 1.00 0.46 H new ATOM 0 HB3 ARG A 14 1.057 -5.717 1.227 1.00 0.46 H new ATOM 0 HG2 ARG A 14 2.252 -7.704 1.280 1.00 0.77 H new ATOM 0 HG3 ARG A 14 0.655 -8.250 0.808 1.00 0.77 H new ATOM 0 HD2 ARG A 14 2.677 -7.560 -1.320 1.00 1.03 H new ATOM 0 HD3 ARG A 14 2.800 -9.092 -0.477 1.00 1.03 H new ATOM 0 HE ARG A 14 0.158 -9.047 -1.267 1.00 1.93 H new ATOM 0 HH11 ARG A 14 3.196 -8.413 -2.962 1.00 3.20 H new ATOM 0 HH12 ARG A 14 2.628 -9.109 -4.484 1.00 3.20 H new ATOM 0 HH21 ARG A 14 -0.540 -9.994 -3.219 1.00 4.04 H new ATOM 0 HH22 ARG A 14 0.528 -9.998 -4.627 1.00 4.04 H new ATOM 202 N CYS A 15 -0.568 -3.629 -0.284 1.00 0.34 N ATOM 203 CA CYS A 15 -1.182 -2.383 0.172 1.00 0.37 C ATOM 204 C CYS A 15 -2.636 -2.313 -0.304 1.00 0.27 C ATOM 205 O CYS A 15 -3.527 -1.901 0.442 1.00 0.28 O ATOM 206 CB CYS A 15 -0.377 -1.179 -0.336 1.00 0.50 C ATOM 207 SG CYS A 15 -0.910 0.436 0.333 1.00 1.47 S ATOM 0 H CYS A 15 0.180 -3.504 -0.966 1.00 0.34 H new ATOM 0 HA CYS A 15 -1.176 -2.358 1.262 1.00 0.37 H new ATOM 0 HB2 CYS A 15 0.673 -1.331 -0.087 1.00 0.50 H new ATOM 0 HB3 CYS A 15 -0.445 -1.147 -1.423 1.00 0.50 H new ATOM 212 N HIS A 16 -2.867 -2.741 -1.546 1.00 0.26 N ATOM 213 CA HIS A 16 -4.217 -2.864 -2.091 1.00 0.25 C ATOM 214 C HIS A 16 -5.075 -3.760 -1.202 1.00 0.23 C ATOM 215 O HIS A 16 -6.171 -3.377 -0.790 1.00 0.26 O ATOM 216 CB HIS A 16 -4.162 -3.432 -3.522 1.00 0.33 C ATOM 217 CG HIS A 16 -5.488 -3.894 -4.062 1.00 0.45 C ATOM 218 ND1 HIS A 16 -6.483 -3.035 -4.472 1.00 0.67 N ATOM 219 CD2 HIS A 16 -5.986 -5.145 -4.230 1.00 0.55 C ATOM 220 CE1 HIS A 16 -7.535 -3.733 -4.857 1.00 0.83 C ATOM 221 NE2 HIS A 16 -7.258 -5.014 -4.723 1.00 0.75 N ATOM 0 H HIS A 16 -2.129 -3.010 -2.197 1.00 0.26 H new ATOM 0 HA HIS A 16 -4.669 -1.873 -2.121 1.00 0.25 H new ATOM 0 HB2 HIS A 16 -3.760 -2.668 -4.187 1.00 0.33 H new ATOM 0 HB3 HIS A 16 -3.465 -4.270 -3.540 1.00 0.33 H new ATOM 0 HD2 HIS A 16 -5.475 -6.072 -4.015 1.00 0.55 H new ATOM 0 HE1 HIS A 16 -8.466 -3.323 -5.221 1.00 0.83 H new ATOM 0 HE2 HIS A 16 -7.888 -5.783 -4.949 1.00 0.75 H new ATOM 230 N ASN A 17 -4.558 -4.945 -0.907 1.00 0.26 N ATOM 231 CA ASN A 17 -5.267 -5.927 -0.103 1.00 0.34 C ATOM 232 C ASN A 17 -5.537 -5.397 1.300 1.00 0.34 C ATOM 233 O ASN A 17 -6.610 -5.620 1.864 1.00 0.42 O ATOM 234 CB ASN A 17 -4.468 -7.232 -0.048 1.00 0.43 C ATOM 235 CG ASN A 17 -4.492 -7.978 -1.371 1.00 0.50 C ATOM 236 OD1 ASN A 17 -5.451 -7.879 -2.138 1.00 0.53 O ATOM 237 ND2 ASN A 17 -3.440 -8.733 -1.647 1.00 0.58 N ATOM 0 H ASN A 17 -3.636 -5.251 -1.219 1.00 0.26 H new ATOM 0 HA ASN A 17 -6.231 -6.125 -0.571 1.00 0.34 H new ATOM 0 HB2 ASN A 17 -3.436 -7.012 0.224 1.00 0.43 H new ATOM 0 HB3 ASN A 17 -4.875 -7.872 0.735 1.00 0.43 H new ATOM 0 HD21 ASN A 17 -3.404 -9.258 -2.521 1.00 0.58 H new ATOM 0 HD22 ASN A 17 -2.665 -8.789 -0.986 1.00 0.58 H new ATOM 244 N HIS A 18 -4.572 -4.673 1.850 1.00 0.32 N ATOM 245 CA HIS A 18 -4.730 -4.063 3.163 1.00 0.37 C ATOM 246 C HIS A 18 -5.840 -3.017 3.152 1.00 0.34 C ATOM 247 O HIS A 18 -6.734 -3.040 3.994 1.00 0.44 O ATOM 248 CB HIS A 18 -3.409 -3.425 3.622 1.00 0.42 C ATOM 249 CG HIS A 18 -3.539 -2.558 4.841 1.00 0.54 C ATOM 250 ND1 HIS A 18 -3.917 -3.036 6.078 1.00 1.06 N ATOM 251 CD2 HIS A 18 -3.357 -1.226 4.995 1.00 0.72 C ATOM 252 CE1 HIS A 18 -3.965 -2.035 6.939 1.00 1.03 C ATOM 253 NE2 HIS A 18 -3.629 -0.928 6.306 1.00 0.71 N ATOM 0 H HIS A 18 -3.671 -4.494 1.407 1.00 0.32 H new ATOM 0 HA HIS A 18 -5.007 -4.849 3.866 1.00 0.37 H new ATOM 0 HB2 HIS A 18 -2.688 -4.216 3.827 1.00 0.42 H new ATOM 0 HB3 HIS A 18 -3.003 -2.827 2.806 1.00 0.42 H new ATOM 0 HD2 HIS A 18 -3.054 -0.528 4.229 1.00 0.72 H new ATOM 0 HE1 HIS A 18 -4.233 -2.110 7.982 1.00 1.03 H new ATOM 0 HE2 HIS A 18 -3.579 0.001 6.724 1.00 0.71 H new ATOM 262 N CYS A 19 -5.786 -2.109 2.193 1.00 0.25 N ATOM 263 CA CYS A 19 -6.713 -0.989 2.164 1.00 0.25 C ATOM 264 C CYS A 19 -8.122 -1.399 1.751 1.00 0.21 C ATOM 265 O CYS A 19 -9.088 -0.757 2.154 1.00 0.28 O ATOM 266 CB CYS A 19 -6.189 0.113 1.253 1.00 0.33 C ATOM 267 SG CYS A 19 -4.761 1.010 1.935 1.00 0.56 S ATOM 0 H CYS A 19 -5.113 -2.124 1.427 1.00 0.25 H new ATOM 0 HA CYS A 19 -6.782 -0.610 3.184 1.00 0.25 H new ATOM 0 HB2 CYS A 19 -5.908 -0.323 0.294 1.00 0.33 H new ATOM 0 HB3 CYS A 19 -6.993 0.823 1.057 1.00 0.33 H new ATOM 272 N LYS A 20 -8.261 -2.466 0.967 1.00 0.29 N ATOM 273 CA LYS A 20 -9.597 -2.927 0.586 1.00 0.44 C ATOM 274 C LYS A 20 -10.253 -3.658 1.753 1.00 0.48 C ATOM 275 O LYS A 20 -11.444 -3.958 1.724 1.00 0.60 O ATOM 276 CB LYS A 20 -9.565 -3.829 -0.655 1.00 0.67 C ATOM 277 CG LYS A 20 -8.887 -5.170 -0.438 1.00 0.82 C ATOM 278 CD LYS A 20 -9.216 -6.144 -1.557 1.00 1.10 C ATOM 279 CE LYS A 20 -8.676 -7.537 -1.268 1.00 1.58 C ATOM 280 NZ LYS A 20 -9.208 -8.089 0.009 1.00 2.10 N ATOM 0 H LYS A 20 -7.489 -3.016 0.591 1.00 0.29 H new ATOM 0 HA LYS A 20 -10.187 -2.046 0.332 1.00 0.44 H new ATOM 0 HB2 LYS A 20 -10.588 -4.003 -0.990 1.00 0.67 H new ATOM 0 HB3 LYS A 20 -9.052 -3.302 -1.459 1.00 0.67 H new ATOM 0 HG2 LYS A 20 -7.808 -5.029 -0.382 1.00 0.82 H new ATOM 0 HG3 LYS A 20 -9.204 -5.590 0.517 1.00 0.82 H new ATOM 0 HD2 LYS A 20 -10.297 -6.193 -1.691 1.00 1.10 H new ATOM 0 HD3 LYS A 20 -8.795 -5.778 -2.494 1.00 1.10 H new ATOM 0 HE2 LYS A 20 -8.938 -8.205 -2.089 1.00 1.58 H new ATOM 0 HE3 LYS A 20 -7.588 -7.501 -1.222 1.00 1.58 H new ATOM 0 HZ1 LYS A 20 -9.074 -9.120 0.024 1.00 2.10 H new ATOM 0 HZ2 LYS A 20 -8.700 -7.662 0.810 1.00 2.10 H new ATOM 0 HZ3 LYS A 20 -10.222 -7.871 0.086 1.00 2.10 H new ATOM 294 N SER A 21 -9.461 -3.947 2.777 1.00 0.48 N ATOM 295 CA SER A 21 -9.981 -4.542 3.994 1.00 0.62 C ATOM 296 C SER A 21 -10.508 -3.448 4.922 1.00 0.57 C ATOM 297 O SER A 21 -11.260 -3.715 5.860 1.00 0.76 O ATOM 298 CB SER A 21 -8.890 -5.361 4.687 1.00 0.77 C ATOM 299 OG SER A 21 -8.427 -6.403 3.841 1.00 1.53 O ATOM 0 H SER A 21 -8.455 -3.778 2.786 1.00 0.48 H new ATOM 0 HA SER A 21 -10.804 -5.211 3.743 1.00 0.62 H new ATOM 0 HB2 SER A 21 -8.058 -4.711 4.959 1.00 0.77 H new ATOM 0 HB3 SER A 21 -9.280 -5.784 5.613 1.00 0.77 H new ATOM 0 HG SER A 21 -7.800 -6.036 3.183 1.00 1.53 H new ATOM 305 N ILE A 22 -10.123 -2.211 4.632 1.00 0.42 N ATOM 306 CA ILE A 22 -10.593 -1.062 5.384 1.00 0.45 C ATOM 307 C ILE A 22 -11.847 -0.507 4.725 1.00 0.38 C ATOM 308 O ILE A 22 -11.858 -0.240 3.521 1.00 0.37 O ATOM 309 CB ILE A 22 -9.525 0.051 5.448 1.00 0.50 C ATOM 310 CG1 ILE A 22 -8.186 -0.504 5.936 1.00 0.60 C ATOM 311 CG2 ILE A 22 -9.992 1.179 6.361 1.00 0.60 C ATOM 312 CD1 ILE A 22 -7.066 0.514 5.900 1.00 0.68 C ATOM 0 H ILE A 22 -9.481 -1.981 3.874 1.00 0.42 H new ATOM 0 HA ILE A 22 -10.807 -1.391 6.401 1.00 0.45 H new ATOM 0 HB ILE A 22 -9.384 0.446 4.442 1.00 0.50 H new ATOM 0 HG12 ILE A 22 -8.302 -0.870 6.956 1.00 0.60 H new ATOM 0 HG13 ILE A 22 -7.909 -1.360 5.320 1.00 0.60 H new ATOM 0 HG21 ILE A 22 -9.230 1.957 6.397 1.00 0.60 H new ATOM 0 HG22 ILE A 22 -10.921 1.599 5.975 1.00 0.60 H new ATOM 0 HG23 ILE A 22 -10.160 0.789 7.365 1.00 0.60 H new ATOM 0 HD11 ILE A 22 -6.145 0.055 6.259 1.00 0.68 H new ATOM 0 HD12 ILE A 22 -6.923 0.862 4.877 1.00 0.68 H new ATOM 0 HD13 ILE A 22 -7.322 1.360 6.538 1.00 0.68 H new ATOM 324 N LYS A 23 -12.903 -0.351 5.502 1.00 0.45 N ATOM 325 CA LYS A 23 -14.168 0.119 4.978 1.00 0.46 C ATOM 326 C LYS A 23 -14.053 1.545 4.469 1.00 0.50 C ATOM 327 O LYS A 23 -13.522 2.427 5.147 1.00 0.60 O ATOM 328 CB LYS A 23 -15.256 0.007 6.042 1.00 0.59 C ATOM 329 CG LYS A 23 -16.533 0.750 5.692 1.00 0.77 C ATOM 330 CD LYS A 23 -17.633 0.508 6.713 1.00 0.92 C ATOM 331 CE LYS A 23 -18.032 -0.960 6.783 1.00 1.64 C ATOM 332 NZ LYS A 23 -18.516 -1.474 5.473 1.00 2.51 N ATOM 0 H LYS A 23 -12.907 -0.545 6.503 1.00 0.45 H new ATOM 0 HA LYS A 23 -14.444 -0.512 4.133 1.00 0.46 H new ATOM 0 HB2 LYS A 23 -15.491 -1.046 6.199 1.00 0.59 H new ATOM 0 HB3 LYS A 23 -14.870 0.392 6.986 1.00 0.59 H new ATOM 0 HG2 LYS A 23 -16.325 1.818 5.630 1.00 0.77 H new ATOM 0 HG3 LYS A 23 -16.877 0.435 4.707 1.00 0.77 H new ATOM 0 HD2 LYS A 23 -17.296 0.839 7.695 1.00 0.92 H new ATOM 0 HD3 LYS A 23 -18.505 1.109 6.456 1.00 0.92 H new ATOM 0 HE2 LYS A 23 -17.177 -1.552 7.110 1.00 1.64 H new ATOM 0 HE3 LYS A 23 -18.813 -1.087 7.532 1.00 1.64 H new ATOM 0 HZ1 LYS A 23 -18.933 -2.418 5.603 1.00 2.51 H new ATOM 0 HZ2 LYS A 23 -19.235 -0.827 5.091 1.00 2.51 H new ATOM 0 HZ3 LYS A 23 -17.718 -1.537 4.809 1.00 2.51 H new ATOM 346 N GLY A 24 -14.550 1.752 3.265 1.00 0.50 N ATOM 347 CA GLY A 24 -14.482 3.056 2.640 1.00 0.59 C ATOM 348 C GLY A 24 -13.438 3.115 1.545 1.00 0.57 C ATOM 349 O GLY A 24 -13.463 4.012 0.703 1.00 0.79 O ATOM 0 H GLY A 24 -15.005 1.034 2.701 1.00 0.50 H new ATOM 0 HA2 GLY A 24 -15.457 3.308 2.223 1.00 0.59 H new ATOM 0 HA3 GLY A 24 -14.255 3.807 3.396 1.00 0.59 H new ATOM 353 N TYR A 25 -12.514 2.165 1.556 1.00 0.44 N ATOM 354 CA TYR A 25 -11.465 2.116 0.551 1.00 0.41 C ATOM 355 C TYR A 25 -11.569 0.834 -0.263 1.00 0.43 C ATOM 356 O TYR A 25 -12.186 -0.137 0.173 1.00 0.49 O ATOM 357 CB TYR A 25 -10.082 2.189 1.201 1.00 0.39 C ATOM 358 CG TYR A 25 -9.883 3.366 2.132 1.00 0.45 C ATOM 359 CD1 TYR A 25 -9.891 3.206 3.513 1.00 0.54 C ATOM 360 CD2 TYR A 25 -9.711 4.644 1.623 1.00 0.50 C ATOM 361 CE1 TYR A 25 -9.732 4.290 4.357 1.00 0.63 C ATOM 362 CE2 TYR A 25 -9.548 5.731 2.457 1.00 0.60 C ATOM 363 CZ TYR A 25 -9.477 5.506 3.862 1.00 0.66 C ATOM 364 OH TYR A 25 -9.406 6.638 4.657 1.00 0.77 O ATOM 0 H TYR A 25 -12.470 1.419 2.250 1.00 0.44 H new ATOM 0 HA TYR A 25 -11.594 2.976 -0.106 1.00 0.41 H new ATOM 0 HB2 TYR A 25 -9.908 1.269 1.758 1.00 0.39 H new ATOM 0 HB3 TYR A 25 -9.328 2.233 0.415 1.00 0.39 H new ATOM 0 HD1 TYR A 25 -10.023 2.220 3.933 1.00 0.54 H new ATOM 0 HD2 TYR A 25 -9.704 4.792 0.553 1.00 0.50 H new ATOM 0 HE1 TYR A 25 -9.814 4.153 5.425 1.00 0.63 H new ATOM 0 HE2 TYR A 25 -9.476 6.730 2.054 1.00 0.60 H new ATOM 0 HH TYR A 25 -9.209 7.419 4.098 1.00 0.77 H new ATOM 374 N LYS A 26 -10.962 0.833 -1.442 1.00 0.48 N ATOM 375 CA LYS A 26 -10.969 -0.349 -2.296 1.00 0.56 C ATOM 376 C LYS A 26 -9.549 -0.771 -2.653 1.00 0.50 C ATOM 377 O LYS A 26 -9.341 -1.703 -3.426 1.00 0.63 O ATOM 378 CB LYS A 26 -11.784 -0.114 -3.579 1.00 0.74 C ATOM 379 CG LYS A 26 -11.298 1.036 -4.453 1.00 0.77 C ATOM 380 CD LYS A 26 -11.806 2.388 -3.974 1.00 1.50 C ATOM 381 CE LYS A 26 -11.389 3.500 -4.923 1.00 1.98 C ATOM 382 NZ LYS A 26 -11.879 4.833 -4.482 1.00 2.51 N ATOM 0 H LYS A 26 -10.461 1.633 -1.828 1.00 0.48 H new ATOM 0 HA LYS A 26 -11.444 -1.151 -1.732 1.00 0.56 H new ATOM 0 HB2 LYS A 26 -11.773 -1.029 -4.171 1.00 0.74 H new ATOM 0 HB3 LYS A 26 -12.821 0.074 -3.302 1.00 0.74 H new ATOM 0 HG2 LYS A 26 -10.208 1.044 -4.464 1.00 0.77 H new ATOM 0 HG3 LYS A 26 -11.626 0.871 -5.479 1.00 0.77 H new ATOM 0 HD2 LYS A 26 -12.893 2.363 -3.894 1.00 1.50 H new ATOM 0 HD3 LYS A 26 -11.417 2.593 -2.976 1.00 1.50 H new ATOM 0 HE2 LYS A 26 -10.302 3.522 -4.998 1.00 1.98 H new ATOM 0 HE3 LYS A 26 -11.773 3.286 -5.920 1.00 1.98 H new ATOM 0 HZ1 LYS A 26 -11.570 5.558 -5.160 1.00 2.51 H new ATOM 0 HZ2 LYS A 26 -12.918 4.823 -4.435 1.00 2.51 H new ATOM 0 HZ3 LYS A 26 -11.492 5.051 -3.542 1.00 2.51 H new ATOM 396 N GLY A 27 -8.573 -0.081 -2.084 1.00 0.50 N ATOM 397 CA GLY A 27 -7.190 -0.395 -2.362 1.00 0.56 C ATOM 398 C GLY A 27 -6.269 0.720 -1.930 1.00 0.36 C ATOM 399 O GLY A 27 -6.725 1.706 -1.340 1.00 0.32 O ATOM 0 H GLY A 27 -8.715 0.692 -1.434 1.00 0.50 H new ATOM 0 HA2 GLY A 27 -6.915 -1.315 -1.847 1.00 0.56 H new ATOM 0 HA3 GLY A 27 -7.065 -0.578 -3.429 1.00 0.56 H new ATOM 403 N GLY A 28 -4.990 0.586 -2.235 1.00 0.38 N ATOM 404 CA GLY A 28 -4.019 1.554 -1.779 1.00 0.38 C ATOM 405 C GLY A 28 -2.693 1.437 -2.499 1.00 0.44 C ATOM 406 O GLY A 28 -2.471 0.501 -3.266 1.00 0.63 O ATOM 0 H GLY A 28 -4.606 -0.178 -2.792 1.00 0.38 H new ATOM 0 HA2 GLY A 28 -4.418 2.558 -1.923 1.00 0.38 H new ATOM 0 HA3 GLY A 28 -3.859 1.425 -0.709 1.00 0.38 H new ATOM 410 N TYR A 29 -1.817 2.391 -2.238 1.00 0.39 N ATOM 411 CA TYR A 29 -0.512 2.458 -2.877 1.00 0.44 C ATOM 412 C TYR A 29 0.490 3.059 -1.903 1.00 0.39 C ATOM 413 O TYR A 29 0.117 3.840 -1.032 1.00 0.42 O ATOM 414 CB TYR A 29 -0.594 3.309 -4.153 1.00 0.54 C ATOM 415 CG TYR A 29 -1.327 4.624 -3.968 1.00 0.56 C ATOM 416 CD1 TYR A 29 -2.624 4.786 -4.438 1.00 0.77 C ATOM 417 CD2 TYR A 29 -0.728 5.697 -3.318 1.00 0.85 C ATOM 418 CE1 TYR A 29 -3.302 5.977 -4.264 1.00 0.90 C ATOM 419 CE2 TYR A 29 -1.400 6.890 -3.141 1.00 0.98 C ATOM 420 CZ TYR A 29 -2.685 7.025 -3.616 1.00 0.88 C ATOM 421 OH TYR A 29 -3.360 8.212 -3.438 1.00 1.08 O ATOM 0 H TYR A 29 -1.990 3.145 -1.574 1.00 0.39 H new ATOM 0 HA TYR A 29 -0.188 1.455 -3.153 1.00 0.44 H new ATOM 0 HB2 TYR A 29 0.416 3.514 -4.507 1.00 0.54 H new ATOM 0 HB3 TYR A 29 -1.093 2.732 -4.931 1.00 0.54 H new ATOM 0 HD1 TYR A 29 -3.110 3.967 -4.948 1.00 0.77 H new ATOM 0 HD2 TYR A 29 0.280 5.596 -2.945 1.00 0.85 H new ATOM 0 HE1 TYR A 29 -4.311 6.086 -4.634 1.00 0.90 H new ATOM 0 HE2 TYR A 29 -0.920 7.713 -2.633 1.00 0.98 H new ATOM 0 HH TYR A 29 -2.785 8.847 -2.962 1.00 1.08 H new ATOM 431 N CYS A 30 1.753 2.699 -2.033 1.00 0.40 N ATOM 432 CA CYS A 30 2.763 3.238 -1.142 1.00 0.40 C ATOM 433 C CYS A 30 3.178 4.626 -1.612 1.00 0.43 C ATOM 434 O CYS A 30 3.603 4.809 -2.753 1.00 0.55 O ATOM 435 CB CYS A 30 3.982 2.322 -1.052 1.00 0.52 C ATOM 436 SG CYS A 30 4.952 2.565 0.462 1.00 1.10 S ATOM 0 H CYS A 30 2.101 2.046 -2.735 1.00 0.40 H new ATOM 0 HA CYS A 30 2.331 3.307 -0.144 1.00 0.40 H new ATOM 0 HB2 CYS A 30 3.652 1.284 -1.101 1.00 0.52 H new ATOM 0 HB3 CYS A 30 4.622 2.495 -1.917 1.00 0.52 H new ATOM 441 N ALA A 31 3.039 5.594 -0.725 1.00 0.44 N ATOM 442 CA ALA A 31 3.316 6.984 -1.039 1.00 0.60 C ATOM 443 C ALA A 31 4.158 7.616 0.066 1.00 0.80 C ATOM 444 O ALA A 31 4.788 6.899 0.851 1.00 1.49 O ATOM 445 CB ALA A 31 2.007 7.738 -1.220 1.00 0.62 C ATOM 0 H ALA A 31 2.730 5.439 0.235 1.00 0.44 H new ATOM 0 HA ALA A 31 3.882 7.038 -1.969 1.00 0.60 H new ATOM 0 HB1 ALA A 31 2.218 8.781 -1.456 1.00 0.62 H new ATOM 0 HB2 ALA A 31 1.438 7.290 -2.035 1.00 0.62 H new ATOM 0 HB3 ALA A 31 1.426 7.684 -0.299 1.00 0.62 H new ATOM 451 N LYS A 32 4.169 8.952 0.118 1.00 0.79 N ATOM 452 CA LYS A 32 4.945 9.696 1.113 1.00 0.93 C ATOM 453 C LYS A 32 6.414 9.284 1.059 1.00 1.00 C ATOM 454 O LYS A 32 6.971 8.787 2.040 1.00 1.29 O ATOM 455 CB LYS A 32 4.390 9.474 2.527 1.00 1.00 C ATOM 456 CG LYS A 32 3.085 10.204 2.842 1.00 1.15 C ATOM 457 CD LYS A 32 1.905 9.647 2.061 1.00 1.55 C ATOM 458 CE LYS A 32 0.573 10.123 2.627 1.00 1.93 C ATOM 459 NZ LYS A 32 0.459 11.606 2.657 1.00 2.35 N ATOM 0 H LYS A 32 3.643 9.544 -0.525 1.00 0.79 H new ATOM 0 HA LYS A 32 4.863 10.757 0.876 1.00 0.93 H new ATOM 0 HB2 LYS A 32 4.233 8.405 2.674 1.00 1.00 H new ATOM 0 HB3 LYS A 32 5.145 9.787 3.248 1.00 1.00 H new ATOM 0 HG2 LYS A 32 2.878 10.129 3.910 1.00 1.15 H new ATOM 0 HG3 LYS A 32 3.201 11.264 2.614 1.00 1.15 H new ATOM 0 HD2 LYS A 32 1.985 9.950 1.017 1.00 1.55 H new ATOM 0 HD3 LYS A 32 1.939 8.558 2.080 1.00 1.55 H new ATOM 0 HE2 LYS A 32 -0.239 9.712 2.027 1.00 1.93 H new ATOM 0 HE3 LYS A 32 0.452 9.733 3.638 1.00 1.93 H new ATOM 0 HZ1 LYS A 32 -0.506 11.874 2.938 1.00 2.35 H new ATOM 0 HZ2 LYS A 32 1.139 11.993 3.342 1.00 2.35 H new ATOM 0 HZ3 LYS A 32 0.664 11.989 1.712 1.00 2.35 H new ATOM 473 N GLY A 33 7.027 9.468 -0.102 1.00 1.08 N ATOM 474 CA GLY A 33 8.403 9.055 -0.290 1.00 1.17 C ATOM 475 C GLY A 33 8.498 7.631 -0.795 1.00 1.02 C ATOM 476 O GLY A 33 9.544 7.202 -1.290 1.00 1.14 O ATOM 0 H GLY A 33 6.594 9.897 -0.920 1.00 1.08 H new ATOM 0 HA2 GLY A 33 8.890 9.725 -0.998 1.00 1.17 H new ATOM 0 HA3 GLY A 33 8.941 9.143 0.654 1.00 1.17 H new ATOM 480 N GLY A 34 7.393 6.908 -0.687 1.00 0.87 N ATOM 481 CA GLY A 34 7.361 5.525 -1.105 1.00 0.80 C ATOM 482 C GLY A 34 7.598 4.584 0.052 1.00 0.63 C ATOM 483 O GLY A 34 8.291 3.580 -0.092 1.00 0.76 O ATOM 0 H GLY A 34 6.512 7.260 -0.314 1.00 0.87 H new ATOM 0 HA2 GLY A 34 6.395 5.305 -1.560 1.00 0.80 H new ATOM 0 HA3 GLY A 34 8.119 5.359 -1.870 1.00 0.80 H new ATOM 487 N PHE A 35 7.037 4.918 1.213 1.00 0.52 N ATOM 488 CA PHE A 35 7.201 4.081 2.396 1.00 0.45 C ATOM 489 C PHE A 35 5.892 3.924 3.168 1.00 0.45 C ATOM 490 O PHE A 35 5.797 3.087 4.066 1.00 0.65 O ATOM 491 CB PHE A 35 8.268 4.659 3.333 1.00 0.53 C ATOM 492 CG PHE A 35 9.632 4.776 2.720 1.00 0.63 C ATOM 493 CD1 PHE A 35 10.042 5.960 2.130 1.00 0.75 C ATOM 494 CD2 PHE A 35 10.503 3.699 2.731 1.00 0.78 C ATOM 495 CE1 PHE A 35 11.297 6.067 1.564 1.00 0.91 C ATOM 496 CE2 PHE A 35 11.759 3.801 2.166 1.00 0.94 C ATOM 497 CZ PHE A 35 12.156 4.997 1.587 1.00 0.98 C ATOM 0 H PHE A 35 6.471 5.754 1.358 1.00 0.52 H new ATOM 0 HA PHE A 35 7.517 3.100 2.043 1.00 0.45 H new ATOM 0 HB2 PHE A 35 7.946 5.646 3.665 1.00 0.53 H new ATOM 0 HB3 PHE A 35 8.334 4.030 4.221 1.00 0.53 H new ATOM 0 HD1 PHE A 35 9.374 6.808 2.112 1.00 0.75 H new ATOM 0 HD2 PHE A 35 10.196 2.769 3.187 1.00 0.78 H new ATOM 0 HE1 PHE A 35 11.603 6.994 1.102 1.00 0.91 H new ATOM 0 HE2 PHE A 35 12.429 2.954 2.175 1.00 0.94 H new ATOM 0 HZ PHE A 35 13.141 5.086 1.154 1.00 0.98 H new ATOM 507 N VAL A 36 4.885 4.718 2.821 1.00 0.41 N ATOM 508 CA VAL A 36 3.617 4.686 3.539 1.00 0.49 C ATOM 509 C VAL A 36 2.504 4.116 2.666 1.00 0.47 C ATOM 510 O VAL A 36 2.151 4.701 1.643 1.00 0.51 O ATOM 511 CB VAL A 36 3.205 6.094 4.020 1.00 0.62 C ATOM 512 CG1 VAL A 36 1.894 6.042 4.789 1.00 0.72 C ATOM 513 CG2 VAL A 36 4.300 6.712 4.875 1.00 0.73 C ATOM 0 H VAL A 36 4.921 5.387 2.052 1.00 0.41 H new ATOM 0 HA VAL A 36 3.763 4.042 4.406 1.00 0.49 H new ATOM 0 HB VAL A 36 3.060 6.721 3.141 1.00 0.62 H new ATOM 0 HG11 VAL A 36 1.625 7.046 5.117 1.00 0.72 H new ATOM 0 HG12 VAL A 36 1.109 5.649 4.143 1.00 0.72 H new ATOM 0 HG13 VAL A 36 2.007 5.394 5.658 1.00 0.72 H new ATOM 0 HG21 VAL A 36 3.989 7.704 5.203 1.00 0.73 H new ATOM 0 HG22 VAL A 36 4.481 6.082 5.746 1.00 0.73 H new ATOM 0 HG23 VAL A 36 5.216 6.794 4.290 1.00 0.73 H new ATOM 523 N CYS A 37 1.969 2.970 3.070 1.00 0.51 N ATOM 524 CA CYS A 37 0.816 2.375 2.400 1.00 0.56 C ATOM 525 C CYS A 37 -0.398 3.284 2.565 1.00 0.48 C ATOM 526 O CYS A 37 -0.968 3.389 3.655 1.00 0.62 O ATOM 527 CB CYS A 37 0.535 0.980 2.977 1.00 0.70 C ATOM 528 SG CYS A 37 -0.974 0.165 2.346 1.00 1.48 S ATOM 0 H CYS A 37 2.317 2.431 3.863 1.00 0.51 H new ATOM 0 HA CYS A 37 1.029 2.268 1.336 1.00 0.56 H new ATOM 0 HB2 CYS A 37 1.390 0.338 2.766 1.00 0.70 H new ATOM 0 HB3 CYS A 37 0.458 1.062 4.061 1.00 0.70 H new ATOM 533 N LYS A 38 -0.772 3.959 1.489 1.00 0.40 N ATOM 534 CA LYS A 38 -1.845 4.935 1.534 1.00 0.39 C ATOM 535 C LYS A 38 -3.027 4.459 0.713 1.00 0.35 C ATOM 536 O LYS A 38 -2.884 4.050 -0.436 1.00 0.47 O ATOM 537 CB LYS A 38 -1.337 6.285 1.026 1.00 0.53 C ATOM 538 CG LYS A 38 -2.206 7.463 1.380 1.00 0.73 C ATOM 539 CD LYS A 38 -3.298 7.650 0.353 1.00 1.16 C ATOM 540 CE LYS A 38 -4.060 8.917 0.612 1.00 1.28 C ATOM 541 NZ LYS A 38 -5.239 9.059 -0.283 1.00 1.56 N ATOM 0 H LYS A 38 -0.344 3.846 0.570 1.00 0.40 H new ATOM 0 HA LYS A 38 -2.178 5.053 2.565 1.00 0.39 H new ATOM 0 HB2 LYS A 38 -0.338 6.455 1.427 1.00 0.53 H new ATOM 0 HB3 LYS A 38 -1.241 6.236 -0.059 1.00 0.53 H new ATOM 0 HG2 LYS A 38 -2.648 7.312 2.365 1.00 0.73 H new ATOM 0 HG3 LYS A 38 -1.597 8.365 1.439 1.00 0.73 H new ATOM 0 HD2 LYS A 38 -2.863 7.679 -0.646 1.00 1.16 H new ATOM 0 HD3 LYS A 38 -3.978 6.799 0.380 1.00 1.16 H new ATOM 0 HE2 LYS A 38 -4.391 8.934 1.650 1.00 1.28 H new ATOM 0 HE3 LYS A 38 -3.397 9.771 0.475 1.00 1.28 H new ATOM 0 HZ1 LYS A 38 -5.861 9.809 0.079 1.00 1.56 H new ATOM 0 HZ2 LYS A 38 -4.920 9.307 -1.241 1.00 1.56 H new ATOM 0 HZ3 LYS A 38 -5.762 8.160 -0.314 1.00 1.56 H new ATOM 555 N CYS A 39 -4.189 4.546 1.309 1.00 0.28 N ATOM 556 CA CYS A 39 -5.411 4.048 0.699 1.00 0.29 C ATOM 557 C CYS A 39 -6.050 5.138 -0.157 1.00 0.40 C ATOM 558 O CYS A 39 -5.868 6.319 0.124 1.00 0.59 O ATOM 559 CB CYS A 39 -6.376 3.589 1.791 1.00 0.39 C ATOM 560 SG CYS A 39 -5.623 2.483 3.033 1.00 0.54 S ATOM 0 H CYS A 39 -4.322 4.963 2.230 1.00 0.28 H new ATOM 0 HA CYS A 39 -5.176 3.200 0.056 1.00 0.29 H new ATOM 0 HB2 CYS A 39 -6.779 4.466 2.298 1.00 0.39 H new ATOM 0 HB3 CYS A 39 -7.217 3.076 1.325 1.00 0.39 H new ATOM 565 N TYR A 40 -6.793 4.741 -1.194 1.00 0.39 N ATOM 566 CA TYR A 40 -7.388 5.699 -2.136 1.00 0.55 C ATOM 567 C TYR A 40 -8.134 6.819 -1.413 1.00 0.98 C ATOM 568 O TYR A 40 -7.560 7.918 -1.265 1.00 1.72 O ATOM 569 CB TYR A 40 -8.356 5.008 -3.093 1.00 0.63 C ATOM 570 CG TYR A 40 -7.719 4.022 -4.044 1.00 0.60 C ATOM 571 CD1 TYR A 40 -6.719 4.430 -4.908 1.00 0.68 C ATOM 572 CD2 TYR A 40 -8.104 2.688 -4.066 1.00 0.75 C ATOM 573 CE1 TYR A 40 -6.114 3.543 -5.771 1.00 0.74 C ATOM 574 CE2 TYR A 40 -7.505 1.790 -4.932 1.00 0.84 C ATOM 575 CZ TYR A 40 -6.587 2.195 -5.802 1.00 0.77 C ATOM 576 OH TYR A 40 -5.905 1.340 -6.643 1.00 0.92 O ATOM 577 OXT TYR A 40 -9.294 6.594 -1.002 1.00 1.48 O ATOM 0 H TYR A 40 -6.998 3.764 -1.404 1.00 0.39 H new ATOM 0 HA TYR A 40 -6.559 6.128 -2.699 1.00 0.55 H new ATOM 0 HB2 TYR A 40 -9.113 4.487 -2.507 1.00 0.63 H new ATOM 0 HB3 TYR A 40 -8.873 5.770 -3.676 1.00 0.63 H new ATOM 0 HD1 TYR A 40 -6.406 5.464 -4.906 1.00 0.68 H new ATOM 0 HD2 TYR A 40 -8.881 2.347 -3.398 1.00 0.75 H new ATOM 0 HE1 TYR A 40 -5.302 3.859 -6.409 1.00 0.74 H new ATOM 0 HE2 TYR A 40 -7.787 0.748 -4.900 1.00 0.84 H new ATOM 0 HH TYR A 40 -6.302 0.446 -6.592 1.00 0.92 H new