USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 276 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 90:sc= 0.877 USER MOD Set 1.2: A 38 LYS NZ :NH3+ 167:sc= 1.19 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=-0.0055) USER MOD Single : A 9 GLN : amide:sc= -1.58 K(o=-1.6,f=-2.9!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 HIS : no HD1:sc= -0.218 K(o=-0.22,f=-1.2) USER MOD Single : A 17 ASN : amide:sc= -1.14 K(o=-1.1,f=-1.9!) USER MOD Single : A 18 HIS :FLIP no HD1:sc= -2.07 F(o=-2.7!,f=-2.1) USER MOD Single : A 20 LYS NZ :NH3+ 150:sc= -1.31 (180deg=-3.04!) USER MOD Single : A 21 SER OG : rot 180:sc= 0.0566 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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+ -175:sc=-0.00465 (180deg=-0.0562) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N PHE A 2 2.270 -3.587 5.407 1.00 0.58 N ATOM 11 CA PHE A 2 1.097 -4.113 4.709 1.00 0.59 C ATOM 12 C PHE A 2 1.462 -4.671 3.339 1.00 0.60 C ATOM 13 O PHE A 2 0.728 -4.508 2.365 1.00 0.84 O ATOM 14 CB PHE A 2 0.018 -3.038 4.585 1.00 0.66 C ATOM 15 CG PHE A 2 -0.384 -2.454 5.905 1.00 0.74 C ATOM 16 CD1 PHE A 2 -0.272 -1.096 6.144 1.00 0.78 C ATOM 17 CD2 PHE A 2 -0.878 -3.269 6.906 1.00 0.89 C ATOM 18 CE1 PHE A 2 -0.647 -0.562 7.359 1.00 0.91 C ATOM 19 CE2 PHE A 2 -1.254 -2.741 8.123 1.00 1.01 C ATOM 20 CZ PHE A 2 -1.139 -1.385 8.350 1.00 0.99 C ATOM 0 HA PHE A 2 0.701 -4.936 5.303 1.00 0.59 H new ATOM 0 HB2 PHE A 2 0.381 -2.240 3.937 1.00 0.66 H new ATOM 0 HB3 PHE A 2 -0.860 -3.467 4.102 1.00 0.66 H new ATOM 0 HD1 PHE A 2 0.113 -0.447 5.371 1.00 0.78 H new ATOM 0 HD2 PHE A 2 -0.971 -4.331 6.733 1.00 0.89 H new ATOM 0 HE1 PHE A 2 -0.555 0.500 7.534 1.00 0.91 H new ATOM 0 HE2 PHE A 2 -1.638 -3.388 8.898 1.00 1.01 H new ATOM 0 HZ PHE A 2 -1.434 -0.969 9.302 1.00 0.99 H new ATOM 30 N GLY A 3 2.607 -5.330 3.274 1.00 0.67 N ATOM 31 CA GLY A 3 3.031 -5.963 2.042 1.00 0.77 C ATOM 32 C GLY A 3 4.019 -5.131 1.258 1.00 0.66 C ATOM 33 O GLY A 3 4.725 -5.654 0.397 1.00 0.89 O ATOM 0 H GLY A 3 3.254 -5.439 4.055 1.00 0.67 H new ATOM 0 HA2 GLY A 3 3.481 -6.929 2.273 1.00 0.77 H new ATOM 0 HA3 GLY A 3 2.157 -6.159 1.421 1.00 0.77 H new ATOM 37 N CYS A 4 4.073 -3.838 1.542 1.00 0.59 N ATOM 38 CA CYS A 4 5.002 -2.964 0.843 1.00 0.61 C ATOM 39 C CYS A 4 6.297 -2.824 1.641 1.00 0.69 C ATOM 40 O CYS A 4 7.370 -3.130 1.136 1.00 1.67 O ATOM 41 CB CYS A 4 4.365 -1.598 0.578 1.00 0.67 C ATOM 42 SG CYS A 4 5.250 -0.589 -0.648 1.00 1.06 S ATOM 0 H CYS A 4 3.493 -3.376 2.242 1.00 0.59 H new ATOM 0 HA CYS A 4 5.243 -3.410 -0.122 1.00 0.61 H new ATOM 0 HB2 CYS A 4 3.340 -1.747 0.238 1.00 0.67 H new ATOM 0 HB3 CYS A 4 4.312 -1.046 1.516 1.00 0.67 H new ATOM 47 N ASN A 5 6.172 -2.360 2.892 1.00 0.79 N ATOM 48 CA ASN A 5 7.265 -2.353 3.887 1.00 0.74 C ATOM 49 C ASN A 5 8.370 -1.344 3.574 1.00 0.83 C ATOM 50 O ASN A 5 8.865 -0.659 4.472 1.00 1.36 O ATOM 51 CB ASN A 5 7.877 -3.749 4.058 1.00 0.79 C ATOM 52 CG ASN A 5 6.836 -4.811 4.364 1.00 0.85 C ATOM 53 OD1 ASN A 5 6.346 -5.500 3.471 1.00 1.68 O ATOM 54 ND2 ASN A 5 6.476 -4.930 5.628 1.00 1.09 N ATOM 0 H ASN A 5 5.299 -1.973 3.251 1.00 0.79 H new ATOM 0 HA ASN A 5 6.799 -2.042 4.822 1.00 0.74 H new ATOM 0 HB2 ASN A 5 8.411 -4.021 3.148 1.00 0.79 H new ATOM 0 HB3 ASN A 5 8.611 -3.723 4.863 1.00 0.79 H new ATOM 0 HD21 ASN A 5 5.767 -5.613 5.894 1.00 1.09 H new ATOM 0 HD22 ASN A 5 6.907 -4.339 6.339 1.00 1.09 H new ATOM 61 N GLY A 6 8.756 -1.264 2.318 1.00 0.55 N ATOM 62 CA GLY A 6 9.824 -0.389 1.907 1.00 0.55 C ATOM 63 C GLY A 6 10.086 -0.529 0.428 1.00 0.44 C ATOM 64 O GLY A 6 9.520 -1.415 -0.207 1.00 0.50 O ATOM 0 H GLY A 6 8.338 -1.803 1.559 1.00 0.55 H new ATOM 0 HA2 GLY A 6 9.565 0.644 2.140 1.00 0.55 H new ATOM 0 HA3 GLY A 6 10.730 -0.624 2.466 1.00 0.55 H new ATOM 68 N PRO A 7 10.938 0.323 -0.151 1.00 0.44 N ATOM 69 CA PRO A 7 11.228 0.311 -1.590 1.00 0.51 C ATOM 70 C PRO A 7 11.637 -1.071 -2.098 1.00 0.58 C ATOM 71 O PRO A 7 11.208 -1.506 -3.167 1.00 0.72 O ATOM 72 CB PRO A 7 12.394 1.300 -1.740 1.00 0.58 C ATOM 73 CG PRO A 7 12.862 1.599 -0.355 1.00 0.61 C ATOM 74 CD PRO A 7 11.687 1.371 0.548 1.00 0.55 C ATOM 0 HA PRO A 7 10.348 0.579 -2.174 1.00 0.51 H new ATOM 0 HB2 PRO A 7 13.197 0.869 -2.338 1.00 0.58 H new ATOM 0 HB3 PRO A 7 12.071 2.209 -2.247 1.00 0.58 H new ATOM 0 HG2 PRO A 7 13.695 0.953 -0.079 1.00 0.61 H new ATOM 0 HG3 PRO A 7 13.217 2.627 -0.278 1.00 0.61 H new ATOM 0 HD2 PRO A 7 11.998 1.051 1.543 1.00 0.55 H new ATOM 0 HD3 PRO A 7 11.093 2.276 0.675 1.00 0.55 H new ATOM 82 N TRP A 8 12.450 -1.764 -1.313 1.00 0.64 N ATOM 83 CA TRP A 8 12.978 -3.060 -1.700 1.00 0.82 C ATOM 84 C TRP A 8 11.897 -4.132 -1.636 1.00 0.73 C ATOM 85 O TRP A 8 11.902 -5.082 -2.417 1.00 0.87 O ATOM 86 CB TRP A 8 14.124 -3.449 -0.770 1.00 1.03 C ATOM 87 CG TRP A 8 15.049 -2.318 -0.451 1.00 1.12 C ATOM 88 CD1 TRP A 8 14.914 -1.429 0.572 1.00 1.06 C ATOM 89 CD2 TRP A 8 16.247 -1.957 -1.145 1.00 1.57 C ATOM 90 NE1 TRP A 8 15.951 -0.530 0.556 1.00 1.38 N ATOM 91 CE2 TRP A 8 16.785 -0.834 -0.488 1.00 1.71 C ATOM 92 CE3 TRP A 8 16.918 -2.472 -2.258 1.00 1.99 C ATOM 93 CZ2 TRP A 8 17.961 -0.220 -0.906 1.00 2.22 C ATOM 94 CZ3 TRP A 8 18.086 -1.860 -2.673 1.00 2.50 C ATOM 95 CH2 TRP A 8 18.597 -0.745 -1.997 1.00 2.60 C ATOM 0 H TRP A 8 12.759 -1.444 -0.395 1.00 0.64 H new ATOM 0 HA TRP A 8 13.338 -2.986 -2.726 1.00 0.82 H new ATOM 0 HB2 TRP A 8 13.709 -3.841 0.159 1.00 1.03 H new ATOM 0 HB3 TRP A 8 14.695 -4.256 -1.229 1.00 1.03 H new ATOM 0 HD1 TRP A 8 14.108 -1.431 1.291 1.00 1.06 H new ATOM 0 HE1 TRP A 8 16.080 0.239 1.214 1.00 1.38 H new ATOM 0 HE3 TRP A 8 16.531 -3.332 -2.784 1.00 1.99 H new ATOM 0 HZ2 TRP A 8 18.358 0.640 -0.388 1.00 2.22 H new ATOM 0 HZ3 TRP A 8 18.613 -2.248 -3.532 1.00 2.50 H new ATOM 0 HH2 TRP A 8 19.513 -0.290 -2.345 1.00 2.60 H new ATOM 106 N GLN A 9 10.972 -3.973 -0.702 1.00 0.64 N ATOM 107 CA GLN A 9 9.966 -4.997 -0.449 1.00 0.79 C ATOM 108 C GLN A 9 8.698 -4.714 -1.248 1.00 0.82 C ATOM 109 O GLN A 9 7.822 -5.573 -1.358 1.00 1.45 O ATOM 110 CB GLN A 9 9.632 -5.065 1.043 1.00 1.02 C ATOM 111 CG GLN A 9 10.774 -4.638 1.956 1.00 0.92 C ATOM 112 CD GLN A 9 10.636 -5.161 3.371 1.00 1.36 C ATOM 113 OE1 GLN A 9 10.064 -6.229 3.603 1.00 1.86 O ATOM 114 NE2 GLN A 9 11.156 -4.413 4.329 1.00 2.02 N ATOM 0 H GLN A 9 10.896 -3.148 -0.107 1.00 0.64 H new ATOM 0 HA GLN A 9 10.375 -5.957 -0.765 1.00 0.79 H new ATOM 0 HB2 GLN A 9 8.767 -4.431 1.240 1.00 1.02 H new ATOM 0 HB3 GLN A 9 9.343 -6.086 1.294 1.00 1.02 H new ATOM 0 HG2 GLN A 9 11.717 -4.989 1.536 1.00 0.92 H new ATOM 0 HG3 GLN A 9 10.822 -3.549 1.981 1.00 0.92 H new ATOM 0 HE21 GLN A 9 11.621 -3.536 4.095 1.00 2.02 H new ATOM 0 HE22 GLN A 9 11.092 -4.713 5.302 1.00 2.02 H new ATOM 123 N GLU A 10 8.622 -3.497 -1.789 1.00 0.51 N ATOM 124 CA GLU A 10 7.476 -3.029 -2.565 1.00 0.50 C ATOM 125 C GLU A 10 7.029 -4.078 -3.579 1.00 0.52 C ATOM 126 O GLU A 10 7.779 -4.455 -4.486 1.00 0.85 O ATOM 127 CB GLU A 10 7.849 -1.723 -3.276 1.00 0.56 C ATOM 128 CG GLU A 10 6.662 -0.829 -3.605 1.00 0.65 C ATOM 129 CD GLU A 10 5.817 -1.345 -4.750 1.00 1.27 C ATOM 130 OE1 GLU A 10 6.220 -1.160 -5.918 1.00 1.65 O ATOM 131 OE2 GLU A 10 4.740 -1.922 -4.493 1.00 1.86 O ATOM 0 H GLU A 10 9.363 -2.802 -1.699 1.00 0.51 H new ATOM 0 HA GLU A 10 6.641 -2.852 -1.887 1.00 0.50 H new ATOM 0 HB2 GLU A 10 8.545 -1.167 -2.648 1.00 0.56 H new ATOM 0 HB3 GLU A 10 8.375 -1.963 -4.200 1.00 0.56 H new ATOM 0 HG2 GLU A 10 6.036 -0.729 -2.718 1.00 0.65 H new ATOM 0 HG3 GLU A 10 7.026 0.168 -3.853 1.00 0.65 H new ATOM 138 N ASP A 11 5.799 -4.540 -3.403 1.00 0.55 N ATOM 139 CA ASP A 11 5.226 -5.578 -4.246 1.00 0.65 C ATOM 140 C ASP A 11 4.601 -4.973 -5.502 1.00 0.81 C ATOM 141 O ASP A 11 5.288 -4.747 -6.499 1.00 1.37 O ATOM 142 CB ASP A 11 4.188 -6.382 -3.444 1.00 0.69 C ATOM 143 CG ASP A 11 3.396 -7.372 -4.280 1.00 1.39 C ATOM 144 OD1 ASP A 11 2.221 -7.090 -4.597 1.00 2.14 O ATOM 145 OD2 ASP A 11 3.961 -8.429 -4.644 1.00 1.72 O ATOM 0 H ASP A 11 5.171 -4.206 -2.672 1.00 0.55 H new ATOM 0 HA ASP A 11 6.020 -6.253 -4.567 1.00 0.65 H new ATOM 0 HB2 ASP A 11 4.698 -6.922 -2.646 1.00 0.69 H new ATOM 0 HB3 ASP A 11 3.495 -5.688 -2.967 1.00 0.69 H new ATOM 150 N ASP A 12 3.304 -4.704 -5.435 1.00 0.69 N ATOM 151 CA ASP A 12 2.552 -4.146 -6.542 1.00 0.85 C ATOM 152 C ASP A 12 1.096 -4.026 -6.145 1.00 0.65 C ATOM 153 O ASP A 12 0.554 -2.927 -6.023 1.00 0.75 O ATOM 154 CB ASP A 12 2.662 -5.058 -7.759 1.00 1.17 C ATOM 155 CG ASP A 12 1.869 -4.563 -8.957 1.00 1.59 C ATOM 156 OD1 ASP A 12 2.451 -3.883 -9.827 1.00 2.02 O ATOM 157 OD2 ASP A 12 0.650 -4.836 -9.029 1.00 2.01 O ATOM 0 H ASP A 12 2.742 -4.870 -4.600 1.00 0.69 H new ATOM 0 HA ASP A 12 2.955 -3.164 -6.789 1.00 0.85 H new ATOM 0 HB2 ASP A 12 3.711 -5.151 -8.040 1.00 1.17 H new ATOM 0 HB3 ASP A 12 2.314 -6.055 -7.489 1.00 1.17 H new ATOM 162 N LEU A 13 0.486 -5.176 -5.902 1.00 0.47 N ATOM 163 CA LEU A 13 -0.934 -5.259 -5.657 1.00 0.35 C ATOM 164 C LEU A 13 -1.221 -5.487 -4.176 1.00 0.27 C ATOM 165 O LEU A 13 -2.332 -5.239 -3.714 1.00 0.28 O ATOM 166 CB LEU A 13 -1.505 -6.401 -6.492 1.00 0.41 C ATOM 167 CG LEU A 13 -3.026 -6.559 -6.457 1.00 0.44 C ATOM 168 CD1 LEU A 13 -3.708 -5.331 -7.041 1.00 0.47 C ATOM 169 CD2 LEU A 13 -3.447 -7.810 -7.215 1.00 0.54 C ATOM 0 H LEU A 13 0.967 -6.075 -5.870 1.00 0.47 H new ATOM 0 HA LEU A 13 -1.406 -4.318 -5.941 1.00 0.35 H new ATOM 0 HB2 LEU A 13 -1.198 -6.257 -7.528 1.00 0.41 H new ATOM 0 HB3 LEU A 13 -1.054 -7.334 -6.153 1.00 0.41 H new ATOM 0 HG LEU A 13 -3.336 -6.661 -5.417 1.00 0.44 H new ATOM 0 HD11 LEU A 13 -4.789 -5.464 -7.006 1.00 0.47 H new ATOM 0 HD12 LEU A 13 -3.432 -4.451 -6.460 1.00 0.47 H new ATOM 0 HD13 LEU A 13 -3.392 -5.197 -8.075 1.00 0.47 H new ATOM 0 HD21 LEU A 13 -4.532 -7.908 -7.181 1.00 0.54 H new ATOM 0 HD22 LEU A 13 -3.122 -7.733 -8.253 1.00 0.54 H new ATOM 0 HD23 LEU A 13 -2.989 -8.686 -6.755 1.00 0.54 H new ATOM 181 N LYS A 14 -0.217 -5.949 -3.434 1.00 0.27 N ATOM 182 CA LYS A 14 -0.377 -6.224 -2.005 1.00 0.29 C ATOM 183 C LYS A 14 -0.868 -4.997 -1.248 1.00 0.29 C ATOM 184 O LYS A 14 -1.737 -5.103 -0.385 1.00 0.31 O ATOM 185 CB LYS A 14 0.942 -6.709 -1.395 1.00 0.36 C ATOM 186 CG LYS A 14 1.017 -8.216 -1.202 1.00 0.98 C ATOM 187 CD LYS A 14 0.041 -8.701 -0.137 1.00 0.82 C ATOM 188 CE LYS A 14 0.435 -8.221 1.254 1.00 1.05 C ATOM 189 NZ LYS A 14 -0.534 -8.666 2.289 1.00 1.82 N ATOM 0 H LYS A 14 0.717 -6.141 -3.797 1.00 0.27 H new ATOM 0 HA LYS A 14 -1.128 -7.009 -1.911 1.00 0.29 H new ATOM 0 HB2 LYS A 14 1.765 -6.394 -2.037 1.00 0.36 H new ATOM 0 HB3 LYS A 14 1.085 -6.222 -0.430 1.00 0.36 H new ATOM 0 HG2 LYS A 14 0.801 -8.714 -2.147 1.00 0.98 H new ATOM 0 HG3 LYS A 14 2.032 -8.496 -0.919 1.00 0.98 H new ATOM 0 HD2 LYS A 14 -0.962 -8.345 -0.374 1.00 0.82 H new ATOM 0 HD3 LYS A 14 0.003 -9.790 -0.148 1.00 0.82 H new ATOM 0 HE2 LYS A 14 1.428 -8.598 1.500 1.00 1.05 H new ATOM 0 HE3 LYS A 14 0.497 -7.133 1.259 1.00 1.05 H new ATOM 0 HZ1 LYS A 14 -0.230 -8.319 3.221 1.00 1.82 H new ATOM 0 HZ2 LYS A 14 -1.477 -8.286 2.068 1.00 1.82 H new ATOM 0 HZ3 LYS A 14 -0.574 -9.705 2.303 1.00 1.82 H new ATOM 203 N CYS A 15 -0.317 -3.837 -1.579 1.00 0.32 N ATOM 204 CA CYS A 15 -0.720 -2.597 -0.923 1.00 0.35 C ATOM 205 C CYS A 15 -2.180 -2.292 -1.251 1.00 0.27 C ATOM 206 O CYS A 15 -2.972 -1.947 -0.375 1.00 0.28 O ATOM 207 CB CYS A 15 0.187 -1.440 -1.357 1.00 0.46 C ATOM 208 SG CYS A 15 -0.039 0.095 -0.401 1.00 1.33 S ATOM 0 H CYS A 15 0.404 -3.727 -2.292 1.00 0.32 H new ATOM 0 HA CYS A 15 -0.620 -2.717 0.156 1.00 0.35 H new ATOM 0 HB2 CYS A 15 1.226 -1.757 -1.271 1.00 0.46 H new ATOM 0 HB3 CYS A 15 0.005 -1.227 -2.410 1.00 0.46 H new ATOM 213 N HIS A 16 -2.533 -2.465 -2.521 1.00 0.23 N ATOM 214 CA HIS A 16 -3.906 -2.288 -2.978 1.00 0.20 C ATOM 215 C HIS A 16 -4.835 -3.253 -2.246 1.00 0.20 C ATOM 216 O HIS A 16 -5.835 -2.842 -1.660 1.00 0.22 O ATOM 217 CB HIS A 16 -3.970 -2.517 -4.497 1.00 0.25 C ATOM 218 CG HIS A 16 -5.341 -2.403 -5.099 1.00 0.28 C ATOM 219 ND1 HIS A 16 -5.830 -1.242 -5.644 1.00 0.31 N ATOM 220 CD2 HIS A 16 -6.318 -3.325 -5.252 1.00 0.33 C ATOM 221 CE1 HIS A 16 -7.050 -1.450 -6.097 1.00 0.35 C ATOM 222 NE2 HIS A 16 -7.372 -2.709 -5.880 1.00 0.37 N ATOM 0 H HIS A 16 -1.879 -2.730 -3.258 1.00 0.23 H new ATOM 0 HA HIS A 16 -4.234 -1.272 -2.759 1.00 0.20 H new ATOM 0 HB2 HIS A 16 -3.314 -1.797 -4.986 1.00 0.25 H new ATOM 0 HB3 HIS A 16 -3.574 -3.509 -4.717 1.00 0.25 H new ATOM 0 HD2 HIS A 16 -6.277 -4.357 -4.938 1.00 0.33 H new ATOM 0 HE1 HIS A 16 -7.681 -0.711 -6.568 1.00 0.35 H new ATOM 0 HE2 HIS A 16 -8.255 -3.151 -6.135 1.00 0.37 H new ATOM 231 N ASN A 17 -4.473 -4.530 -2.283 1.00 0.21 N ATOM 232 CA ASN A 17 -5.247 -5.599 -1.652 1.00 0.25 C ATOM 233 C ASN A 17 -5.443 -5.365 -0.160 1.00 0.25 C ATOM 234 O ASN A 17 -6.514 -5.653 0.376 1.00 0.31 O ATOM 235 CB ASN A 17 -4.563 -6.952 -1.877 1.00 0.30 C ATOM 236 CG ASN A 17 -4.775 -7.489 -3.275 1.00 0.37 C ATOM 237 OD1 ASN A 17 -5.778 -7.190 -3.925 1.00 0.54 O ATOM 238 ND2 ASN A 17 -3.841 -8.297 -3.743 1.00 0.42 N ATOM 0 H ASN A 17 -3.630 -4.858 -2.754 1.00 0.21 H new ATOM 0 HA ASN A 17 -6.232 -5.601 -2.119 1.00 0.25 H new ATOM 0 HB2 ASN A 17 -3.494 -6.849 -1.690 1.00 0.30 H new ATOM 0 HB3 ASN A 17 -4.945 -7.672 -1.154 1.00 0.30 H new ATOM 0 HD21 ASN A 17 -3.935 -8.699 -4.676 1.00 0.42 H new ATOM 0 HD22 ASN A 17 -3.026 -8.519 -3.172 1.00 0.42 H new ATOM 245 N HIS A 18 -4.420 -4.843 0.507 1.00 0.24 N ATOM 246 CA HIS A 18 -4.508 -4.547 1.931 1.00 0.27 C ATOM 247 C HIS A 18 -5.699 -3.637 2.221 1.00 0.24 C ATOM 248 O HIS A 18 -6.438 -3.839 3.182 1.00 0.32 O ATOM 249 CB HIS A 18 -3.204 -3.900 2.425 1.00 0.31 C ATOM 250 CG HIS A 18 -3.387 -3.025 3.626 1.00 0.35 C ATOM 251 ND1 HIS A 18 -3.304 -1.683 3.753 1.00 0.42 N flip ATOM 252 CD2 HIS A 18 -3.758 -3.506 4.860 1.00 0.36 C flip ATOM 253 CE1 HIS A 18 -3.631 -1.381 5.051 1.00 0.46 C flip ATOM 254 NE2 HIS A 18 -3.903 -2.497 5.697 1.00 0.43 N flip ATOM 0 H HIS A 18 -3.520 -4.616 0.084 1.00 0.24 H new ATOM 0 HA HIS A 18 -4.656 -5.484 2.468 1.00 0.27 H new ATOM 0 HB2 HIS A 18 -2.486 -4.685 2.664 1.00 0.31 H new ATOM 0 HB3 HIS A 18 -2.773 -3.309 1.617 1.00 0.31 H new ATOM 0 HD2 HIS A 18 -3.907 -4.547 5.105 1.00 0.36 H new ATOM 0 HE1 HIS A 18 -3.661 -0.388 5.475 1.00 0.46 H new ATOM 0 HE2 HIS A 18 -4.178 -2.568 6.677 1.00 0.43 H new ATOM 263 N CYS A 19 -5.877 -2.641 1.380 1.00 0.17 N ATOM 264 CA CYS A 19 -6.936 -1.668 1.568 1.00 0.18 C ATOM 265 C CYS A 19 -8.286 -2.248 1.157 1.00 0.17 C ATOM 266 O CYS A 19 -9.335 -1.732 1.541 1.00 0.23 O ATOM 267 CB CYS A 19 -6.618 -0.417 0.757 1.00 0.21 C ATOM 268 SG CYS A 19 -4.907 0.169 0.985 1.00 0.43 S ATOM 0 H CYS A 19 -5.299 -2.482 0.554 1.00 0.17 H new ATOM 0 HA CYS A 19 -6.997 -1.407 2.624 1.00 0.18 H new ATOM 0 HB2 CYS A 19 -6.787 -0.624 -0.300 1.00 0.21 H new ATOM 0 HB3 CYS A 19 -7.308 0.377 1.040 1.00 0.21 H new ATOM 273 N LYS A 20 -8.254 -3.343 0.405 1.00 0.22 N ATOM 274 CA LYS A 20 -9.477 -3.966 -0.083 1.00 0.30 C ATOM 275 C LYS A 20 -10.165 -4.743 1.031 1.00 0.32 C ATOM 276 O LYS A 20 -11.382 -4.937 1.010 1.00 0.42 O ATOM 277 CB LYS A 20 -9.182 -4.897 -1.257 1.00 0.43 C ATOM 278 CG LYS A 20 -8.395 -4.231 -2.371 1.00 0.58 C ATOM 279 CD LYS A 20 -9.159 -3.113 -3.064 1.00 0.37 C ATOM 280 CE LYS A 20 -10.166 -3.623 -4.091 1.00 0.41 C ATOM 281 NZ LYS A 20 -11.295 -4.377 -3.487 1.00 0.98 N ATOM 0 H LYS A 20 -7.396 -3.816 0.121 1.00 0.22 H new ATOM 0 HA LYS A 20 -10.142 -3.173 -0.424 1.00 0.30 H new ATOM 0 HB2 LYS A 20 -8.625 -5.761 -0.895 1.00 0.43 H new ATOM 0 HB3 LYS A 20 -10.123 -5.271 -1.660 1.00 0.43 H new ATOM 0 HG2 LYS A 20 -7.469 -3.828 -1.961 1.00 0.58 H new ATOM 0 HG3 LYS A 20 -8.117 -4.983 -3.109 1.00 0.58 H new ATOM 0 HD2 LYS A 20 -9.683 -2.520 -2.314 1.00 0.37 H new ATOM 0 HD3 LYS A 20 -8.450 -2.449 -3.558 1.00 0.37 H new ATOM 0 HE2 LYS A 20 -10.563 -2.776 -4.651 1.00 0.41 H new ATOM 0 HE3 LYS A 20 -9.651 -4.265 -4.806 1.00 0.41 H new ATOM 0 HZ1 LYS A 20 -12.145 -4.259 -4.075 1.00 0.98 H new ATOM 0 HZ2 LYS A 20 -11.049 -5.386 -3.432 1.00 0.98 H new ATOM 0 HZ3 LYS A 20 -11.483 -4.014 -2.531 1.00 0.98 H new ATOM 295 N SER A 21 -9.381 -5.189 2.005 1.00 0.33 N ATOM 296 CA SER A 21 -9.913 -5.938 3.133 1.00 0.44 C ATOM 297 C SER A 21 -10.325 -5.009 4.274 1.00 0.40 C ATOM 298 O SER A 21 -10.812 -5.459 5.313 1.00 0.50 O ATOM 299 CB SER A 21 -8.880 -6.959 3.610 1.00 0.57 C ATOM 300 OG SER A 21 -7.570 -6.426 3.537 1.00 1.35 O ATOM 0 H SER A 21 -8.372 -5.044 2.035 1.00 0.33 H new ATOM 0 HA SER A 21 -10.808 -6.466 2.804 1.00 0.44 H new ATOM 0 HB2 SER A 21 -9.100 -7.253 4.636 1.00 0.57 H new ATOM 0 HB3 SER A 21 -8.945 -7.860 3.000 1.00 0.57 H new ATOM 0 HG SER A 21 -6.926 -7.096 3.849 1.00 1.35 H new ATOM 306 N ILE A 22 -10.125 -3.711 4.080 1.00 0.31 N ATOM 307 CA ILE A 22 -10.572 -2.724 5.051 1.00 0.32 C ATOM 308 C ILE A 22 -11.882 -2.103 4.580 1.00 0.32 C ATOM 309 O ILE A 22 -12.092 -1.979 3.373 1.00 0.36 O ATOM 310 CB ILE A 22 -9.536 -1.602 5.257 1.00 0.32 C ATOM 311 CG1 ILE A 22 -8.136 -2.151 5.479 1.00 0.36 C ATOM 312 CG2 ILE A 22 -9.931 -0.752 6.449 1.00 0.38 C ATOM 313 CD1 ILE A 22 -7.088 -1.065 5.543 1.00 0.41 C ATOM 0 H ILE A 22 -9.658 -3.320 3.262 1.00 0.31 H new ATOM 0 HA ILE A 22 -10.708 -3.240 6.002 1.00 0.32 H new ATOM 0 HB ILE A 22 -9.523 -1.000 4.348 1.00 0.32 H new ATOM 0 HG12 ILE A 22 -8.117 -2.723 6.406 1.00 0.36 H new ATOM 0 HG13 ILE A 22 -7.889 -2.842 4.673 1.00 0.36 H new ATOM 0 HG21 ILE A 22 -9.196 0.040 6.591 1.00 0.38 H new ATOM 0 HG22 ILE A 22 -10.911 -0.309 6.271 1.00 0.38 H new ATOM 0 HG23 ILE A 22 -9.971 -1.375 7.343 1.00 0.38 H new ATOM 0 HD11 ILE A 22 -6.108 -1.514 5.703 1.00 0.41 H new ATOM 0 HD12 ILE A 22 -7.083 -0.508 4.606 1.00 0.41 H new ATOM 0 HD13 ILE A 22 -7.315 -0.388 6.366 1.00 0.41 H new ATOM 325 N LYS A 23 -12.725 -1.707 5.552 1.00 0.36 N ATOM 326 CA LYS A 23 -14.084 -1.160 5.331 1.00 0.40 C ATOM 327 C LYS A 23 -14.473 -1.015 3.867 1.00 0.40 C ATOM 328 O LYS A 23 -15.084 -1.917 3.295 1.00 0.46 O ATOM 329 CB LYS A 23 -14.282 0.180 6.053 1.00 0.44 C ATOM 330 CG LYS A 23 -13.026 0.755 6.683 1.00 0.47 C ATOM 331 CD LYS A 23 -13.348 1.795 7.747 1.00 0.64 C ATOM 332 CE LYS A 23 -14.249 2.907 7.224 1.00 1.04 C ATOM 333 NZ LYS A 23 -13.574 3.747 6.201 1.00 1.92 N ATOM 0 H LYS A 23 -12.477 -1.759 6.540 1.00 0.36 H new ATOM 0 HA LYS A 23 -14.750 -1.909 5.759 1.00 0.40 H new ATOM 0 HB2 LYS A 23 -14.679 0.904 5.342 1.00 0.44 H new ATOM 0 HB3 LYS A 23 -15.035 0.050 6.830 1.00 0.44 H new ATOM 0 HG2 LYS A 23 -12.442 -0.051 7.128 1.00 0.47 H new ATOM 0 HG3 LYS A 23 -12.406 1.208 5.909 1.00 0.47 H new ATOM 0 HD2 LYS A 23 -13.833 1.307 8.592 1.00 0.64 H new ATOM 0 HD3 LYS A 23 -12.420 2.229 8.119 1.00 0.64 H new ATOM 0 HE2 LYS A 23 -15.150 2.469 6.794 1.00 1.04 H new ATOM 0 HE3 LYS A 23 -14.566 3.536 8.056 1.00 1.04 H new ATOM 0 HZ1 LYS A 23 -14.226 4.489 5.876 1.00 1.92 H new ATOM 0 HZ2 LYS A 23 -12.728 4.187 6.616 1.00 1.92 H new ATOM 0 HZ3 LYS A 23 -13.294 3.154 5.394 1.00 1.92 H new ATOM 347 N GLY A 24 -14.117 0.103 3.254 1.00 0.41 N ATOM 348 CA GLY A 24 -14.454 0.285 1.865 1.00 0.50 C ATOM 349 C GLY A 24 -13.479 1.150 1.119 1.00 0.39 C ATOM 350 O GLY A 24 -13.871 1.996 0.316 1.00 0.43 O ATOM 0 H GLY A 24 -13.609 0.874 3.687 1.00 0.41 H new ATOM 0 HA2 GLY A 24 -14.506 -0.690 1.381 1.00 0.50 H new ATOM 0 HA3 GLY A 24 -15.447 0.728 1.796 1.00 0.50 H new ATOM 354 N TYR A 25 -12.206 0.955 1.392 1.00 0.31 N ATOM 355 CA TYR A 25 -11.175 1.589 0.584 1.00 0.28 C ATOM 356 C TYR A 25 -11.169 0.988 -0.813 1.00 0.30 C ATOM 357 O TYR A 25 -11.429 -0.201 -0.996 1.00 0.43 O ATOM 358 CB TYR A 25 -9.802 1.425 1.215 1.00 0.30 C ATOM 359 CG TYR A 25 -9.672 2.086 2.559 1.00 0.33 C ATOM 360 CD1 TYR A 25 -9.133 3.352 2.666 1.00 0.68 C ATOM 361 CD2 TYR A 25 -10.113 1.456 3.713 1.00 0.49 C ATOM 362 CE1 TYR A 25 -9.033 3.979 3.892 1.00 0.72 C ATOM 363 CE2 TYR A 25 -10.013 2.073 4.944 1.00 0.53 C ATOM 364 CZ TYR A 25 -9.393 3.277 5.048 1.00 0.46 C ATOM 365 OH TYR A 25 -9.374 3.959 6.251 1.00 0.54 O ATOM 0 H TYR A 25 -11.859 0.373 2.154 1.00 0.31 H new ATOM 0 HA TYR A 25 -11.401 2.654 0.525 1.00 0.28 H new ATOM 0 HB2 TYR A 25 -9.585 0.362 1.320 1.00 0.30 H new ATOM 0 HB3 TYR A 25 -9.051 1.839 0.542 1.00 0.30 H new ATOM 0 HD1 TYR A 25 -8.785 3.859 1.778 1.00 0.68 H new ATOM 0 HD2 TYR A 25 -10.542 0.467 3.648 1.00 0.49 H new ATOM 0 HE1 TYR A 25 -8.681 4.998 3.958 1.00 0.72 H new ATOM 0 HE2 TYR A 25 -10.427 1.599 5.822 1.00 0.53 H new ATOM 0 HH TYR A 25 -9.646 3.355 6.974 1.00 0.54 H new ATOM 375 N LYS A 26 -10.864 1.822 -1.789 1.00 0.24 N ATOM 376 CA LYS A 26 -10.903 1.432 -3.186 1.00 0.28 C ATOM 377 C LYS A 26 -9.609 0.747 -3.583 1.00 0.25 C ATOM 378 O LYS A 26 -9.609 -0.238 -4.318 1.00 0.29 O ATOM 379 CB LYS A 26 -11.122 2.668 -4.052 1.00 0.34 C ATOM 380 CG LYS A 26 -11.015 2.397 -5.544 1.00 0.45 C ATOM 381 CD LYS A 26 -11.450 3.600 -6.371 1.00 0.69 C ATOM 382 CE LYS A 26 -10.637 4.839 -6.037 1.00 1.03 C ATOM 383 NZ LYS A 26 -10.993 5.992 -6.900 1.00 1.74 N ATOM 0 H LYS A 26 -10.582 2.790 -1.636 1.00 0.24 H new ATOM 0 HA LYS A 26 -11.725 0.731 -3.335 1.00 0.28 H new ATOM 0 HB2 LYS A 26 -12.107 3.081 -3.837 1.00 0.34 H new ATOM 0 HB3 LYS A 26 -10.391 3.428 -3.777 1.00 0.34 H new ATOM 0 HG2 LYS A 26 -9.986 2.138 -5.793 1.00 0.45 H new ATOM 0 HG3 LYS A 26 -11.632 1.536 -5.802 1.00 0.45 H new ATOM 0 HD2 LYS A 26 -11.343 3.370 -7.431 1.00 0.69 H new ATOM 0 HD3 LYS A 26 -12.507 3.800 -6.193 1.00 0.69 H new ATOM 0 HE2 LYS A 26 -10.797 5.106 -4.992 1.00 1.03 H new ATOM 0 HE3 LYS A 26 -9.576 4.617 -6.150 1.00 1.03 H new ATOM 0 HZ1 LYS A 26 -10.414 6.815 -6.637 1.00 1.74 H new ATOM 0 HZ2 LYS A 26 -10.816 5.748 -7.895 1.00 1.74 H new ATOM 0 HZ3 LYS A 26 -11.999 6.222 -6.774 1.00 1.74 H new ATOM 397 N GLY A 27 -8.506 1.277 -3.093 1.00 0.23 N ATOM 398 CA GLY A 27 -7.221 0.716 -3.416 1.00 0.25 C ATOM 399 C GLY A 27 -6.142 1.216 -2.490 1.00 0.22 C ATOM 400 O GLY A 27 -6.428 1.953 -1.544 1.00 0.23 O ATOM 0 H GLY A 27 -8.479 2.088 -2.475 1.00 0.23 H new ATOM 0 HA2 GLY A 27 -7.274 -0.371 -3.358 1.00 0.25 H new ATOM 0 HA3 GLY A 27 -6.963 0.968 -4.444 1.00 0.25 H new ATOM 404 N GLY A 28 -4.906 0.834 -2.769 1.00 0.22 N ATOM 405 CA GLY A 28 -3.804 1.228 -1.916 1.00 0.23 C ATOM 406 C GLY A 28 -2.493 1.333 -2.662 1.00 0.26 C ATOM 407 O GLY A 28 -2.207 0.524 -3.547 1.00 0.35 O ATOM 0 H GLY A 28 -4.646 0.259 -3.570 1.00 0.22 H new ATOM 0 HA2 GLY A 28 -4.033 2.189 -1.456 1.00 0.23 H new ATOM 0 HA3 GLY A 28 -3.700 0.504 -1.108 1.00 0.23 H new ATOM 411 N TYR A 29 -1.694 2.322 -2.301 1.00 0.30 N ATOM 412 CA TYR A 29 -0.411 2.548 -2.946 1.00 0.34 C ATOM 413 C TYR A 29 0.612 3.022 -1.926 1.00 0.31 C ATOM 414 O TYR A 29 0.277 3.705 -0.956 1.00 0.33 O ATOM 415 CB TYR A 29 -0.541 3.565 -4.088 1.00 0.39 C ATOM 416 CG TYR A 29 -0.887 4.978 -3.654 1.00 0.44 C ATOM 417 CD1 TYR A 29 -0.022 6.038 -3.891 1.00 0.75 C ATOM 418 CD2 TYR A 29 -2.075 5.241 -2.986 1.00 0.42 C ATOM 419 CE1 TYR A 29 -0.332 7.319 -3.476 1.00 0.89 C ATOM 420 CE2 TYR A 29 -2.394 6.520 -2.571 1.00 0.47 C ATOM 421 CZ TYR A 29 -1.521 7.581 -2.902 1.00 0.69 C ATOM 422 OH TYR A 29 -1.828 8.832 -2.399 1.00 0.83 O ATOM 0 H TYR A 29 -1.913 2.986 -1.559 1.00 0.30 H new ATOM 0 HA TYR A 29 -0.072 1.604 -3.373 1.00 0.34 H new ATOM 0 HB2 TYR A 29 0.399 3.591 -4.640 1.00 0.39 H new ATOM 0 HB3 TYR A 29 -1.308 3.216 -4.780 1.00 0.39 H new ATOM 0 HD1 TYR A 29 0.909 5.858 -4.408 1.00 0.75 H new ATOM 0 HD2 TYR A 29 -2.762 4.432 -2.787 1.00 0.42 H new ATOM 0 HE1 TYR A 29 0.385 8.115 -3.613 1.00 0.89 H new ATOM 0 HE2 TYR A 29 -3.294 6.705 -2.004 1.00 0.47 H new ATOM 0 HH TYR A 29 -2.242 9.375 -3.102 1.00 0.83 H new ATOM 432 N CYS A 30 1.856 2.643 -2.146 1.00 0.32 N ATOM 433 CA CYS A 30 2.933 2.979 -1.233 1.00 0.31 C ATOM 434 C CYS A 30 3.265 4.460 -1.348 1.00 0.28 C ATOM 435 O CYS A 30 3.775 4.917 -2.371 1.00 0.37 O ATOM 436 CB CYS A 30 4.157 2.119 -1.538 1.00 0.40 C ATOM 437 SG CYS A 30 3.772 0.340 -1.686 1.00 0.58 S ATOM 0 H CYS A 30 2.148 2.097 -2.957 1.00 0.32 H new ATOM 0 HA CYS A 30 2.619 2.777 -0.209 1.00 0.31 H new ATOM 0 HB2 CYS A 30 4.612 2.464 -2.467 1.00 0.40 H new ATOM 0 HB3 CYS A 30 4.896 2.259 -0.749 1.00 0.40 H new ATOM 442 N ALA A 31 2.981 5.203 -0.284 1.00 0.28 N ATOM 443 CA ALA A 31 3.009 6.658 -0.341 1.00 0.31 C ATOM 444 C ALA A 31 4.429 7.197 -0.381 1.00 0.33 C ATOM 445 O ALA A 31 4.732 8.113 -1.140 1.00 0.42 O ATOM 446 CB ALA A 31 2.251 7.245 0.837 1.00 0.34 C ATOM 0 H ALA A 31 2.729 4.821 0.628 1.00 0.28 H new ATOM 0 HA ALA A 31 2.520 6.961 -1.267 1.00 0.31 H new ATOM 0 HB1 ALA A 31 2.280 8.333 0.782 1.00 0.34 H new ATOM 0 HB2 ALA A 31 1.215 6.907 0.808 1.00 0.34 H new ATOM 0 HB3 ALA A 31 2.714 6.916 1.768 1.00 0.34 H new ATOM 452 N LYS A 32 5.303 6.622 0.428 1.00 0.34 N ATOM 453 CA LYS A 32 6.669 7.112 0.532 1.00 0.41 C ATOM 454 C LYS A 32 7.665 5.997 0.227 1.00 0.48 C ATOM 455 O LYS A 32 8.359 5.509 1.120 1.00 0.64 O ATOM 456 CB LYS A 32 6.934 7.681 1.932 1.00 0.59 C ATOM 457 CG LYS A 32 5.957 8.767 2.372 1.00 0.92 C ATOM 458 CD LYS A 32 5.971 9.965 1.434 1.00 1.32 C ATOM 459 CE LYS A 32 5.133 11.119 1.975 1.00 2.16 C ATOM 460 NZ LYS A 32 3.716 10.730 2.217 1.00 2.82 N ATOM 0 H LYS A 32 5.093 5.819 1.020 1.00 0.34 H new ATOM 0 HA LYS A 32 6.799 7.908 -0.201 1.00 0.41 H new ATOM 0 HB2 LYS A 32 6.899 6.865 2.654 1.00 0.59 H new ATOM 0 HB3 LYS A 32 7.945 8.088 1.959 1.00 0.59 H new ATOM 0 HG2 LYS A 32 4.950 8.352 2.414 1.00 0.92 H new ATOM 0 HG3 LYS A 32 6.210 9.094 3.381 1.00 0.92 H new ATOM 0 HD2 LYS A 32 6.998 10.299 1.287 1.00 1.32 H new ATOM 0 HD3 LYS A 32 5.590 9.666 0.457 1.00 1.32 H new ATOM 0 HE2 LYS A 32 5.572 11.477 2.906 1.00 2.16 H new ATOM 0 HE3 LYS A 32 5.163 11.948 1.268 1.00 2.16 H new ATOM 0 HZ1 LYS A 32 3.170 11.568 2.503 1.00 2.82 H new ATOM 0 HZ2 LYS A 32 3.311 10.334 1.345 1.00 2.82 H new ATOM 0 HZ3 LYS A 32 3.676 10.017 2.973 1.00 2.82 H new ATOM 474 N GLY A 33 7.701 5.566 -1.027 1.00 0.61 N ATOM 475 CA GLY A 33 8.687 4.589 -1.451 1.00 0.86 C ATOM 476 C GLY A 33 8.240 3.163 -1.211 1.00 0.91 C ATOM 477 O GLY A 33 8.342 2.316 -2.095 1.00 1.69 O ATOM 0 H GLY A 33 7.064 5.876 -1.761 1.00 0.61 H new ATOM 0 HA2 GLY A 33 8.895 4.726 -2.512 1.00 0.86 H new ATOM 0 HA3 GLY A 33 9.621 4.767 -0.918 1.00 0.86 H new ATOM 481 N GLY A 34 7.740 2.899 -0.016 1.00 0.50 N ATOM 482 CA GLY A 34 7.291 1.563 0.313 1.00 0.52 C ATOM 483 C GLY A 34 6.919 1.421 1.770 1.00 0.55 C ATOM 484 O GLY A 34 6.090 0.587 2.127 1.00 0.89 O ATOM 0 H GLY A 34 7.637 3.584 0.732 1.00 0.50 H new ATOM 0 HA2 GLY A 34 6.430 1.310 -0.305 1.00 0.52 H new ATOM 0 HA3 GLY A 34 8.078 0.849 0.071 1.00 0.52 H new ATOM 488 N PHE A 35 7.536 2.242 2.608 1.00 0.52 N ATOM 489 CA PHE A 35 7.338 2.183 4.053 1.00 0.61 C ATOM 490 C PHE A 35 5.858 2.229 4.425 1.00 0.63 C ATOM 491 O PHE A 35 5.375 1.421 5.221 1.00 1.09 O ATOM 492 CB PHE A 35 8.075 3.347 4.717 1.00 0.65 C ATOM 493 CG PHE A 35 9.563 3.308 4.510 1.00 0.72 C ATOM 494 CD1 PHE A 35 10.165 4.135 3.575 1.00 0.72 C ATOM 495 CD2 PHE A 35 10.359 2.444 5.245 1.00 0.93 C ATOM 496 CE1 PHE A 35 11.532 4.099 3.376 1.00 0.83 C ATOM 497 CE2 PHE A 35 11.726 2.405 5.050 1.00 1.03 C ATOM 498 CZ PHE A 35 12.313 3.234 4.115 1.00 0.93 C ATOM 0 H PHE A 35 8.187 2.967 2.308 1.00 0.52 H new ATOM 0 HA PHE A 35 7.739 1.234 4.409 1.00 0.61 H new ATOM 0 HB2 PHE A 35 7.685 4.286 4.323 1.00 0.65 H new ATOM 0 HB3 PHE A 35 7.864 3.338 5.786 1.00 0.65 H new ATOM 0 HD1 PHE A 35 9.559 4.815 2.995 1.00 0.72 H new ATOM 0 HD2 PHE A 35 9.906 1.794 5.979 1.00 0.93 H new ATOM 0 HE1 PHE A 35 11.989 4.747 2.643 1.00 0.83 H new ATOM 0 HE2 PHE A 35 12.335 1.726 5.629 1.00 1.03 H new ATOM 0 HZ PHE A 35 13.382 3.206 3.962 1.00 0.93 H new ATOM 508 N VAL A 36 5.141 3.161 3.822 1.00 0.40 N ATOM 509 CA VAL A 36 3.744 3.376 4.149 1.00 0.41 C ATOM 510 C VAL A 36 2.835 2.948 3.002 1.00 0.40 C ATOM 511 O VAL A 36 3.033 3.345 1.851 1.00 0.52 O ATOM 512 CB VAL A 36 3.488 4.856 4.525 1.00 0.44 C ATOM 513 CG1 VAL A 36 4.334 5.775 3.665 1.00 0.71 C ATOM 514 CG2 VAL A 36 2.012 5.219 4.402 1.00 0.79 C ATOM 0 H VAL A 36 5.506 3.783 3.101 1.00 0.40 H new ATOM 0 HA VAL A 36 3.507 2.756 5.014 1.00 0.41 H new ATOM 0 HB VAL A 36 3.775 4.987 5.568 1.00 0.44 H new ATOM 0 HG11 VAL A 36 4.142 6.812 3.942 1.00 0.71 H new ATOM 0 HG12 VAL A 36 5.389 5.548 3.818 1.00 0.71 H new ATOM 0 HG13 VAL A 36 4.080 5.627 2.615 1.00 0.71 H new ATOM 0 HG21 VAL A 36 1.871 6.265 4.674 1.00 0.79 H new ATOM 0 HG22 VAL A 36 1.683 5.064 3.374 1.00 0.79 H new ATOM 0 HG23 VAL A 36 1.425 4.588 5.070 1.00 0.79 H new ATOM 524 N CYS A 37 1.849 2.133 3.335 1.00 0.37 N ATOM 525 CA CYS A 37 0.862 1.670 2.379 1.00 0.39 C ATOM 526 C CYS A 37 -0.419 2.463 2.576 1.00 0.36 C ATOM 527 O CYS A 37 -1.225 2.162 3.462 1.00 0.44 O ATOM 528 CB CYS A 37 0.608 0.172 2.566 1.00 0.49 C ATOM 529 SG CYS A 37 -0.625 -0.545 1.432 1.00 1.27 S ATOM 0 H CYS A 37 1.711 1.773 4.280 1.00 0.37 H new ATOM 0 HA CYS A 37 1.228 1.823 1.364 1.00 0.39 H new ATOM 0 HB2 CYS A 37 1.551 -0.360 2.438 1.00 0.49 H new ATOM 0 HB3 CYS A 37 0.281 -0.001 3.591 1.00 0.49 H new ATOM 534 N LYS A 38 -0.572 3.506 1.785 1.00 0.32 N ATOM 535 CA LYS A 38 -1.715 4.392 1.895 1.00 0.34 C ATOM 536 C LYS A 38 -2.897 3.833 1.114 1.00 0.31 C ATOM 537 O LYS A 38 -2.723 3.050 0.185 1.00 0.40 O ATOM 538 CB LYS A 38 -1.354 5.783 1.376 1.00 0.41 C ATOM 539 CG LYS A 38 -2.471 6.800 1.531 1.00 0.61 C ATOM 540 CD LYS A 38 -2.303 7.933 0.548 1.00 0.83 C ATOM 541 CE LYS A 38 -3.510 8.853 0.522 1.00 0.71 C ATOM 542 NZ LYS A 38 -3.332 9.955 -0.457 1.00 1.49 N ATOM 0 H LYS A 38 0.088 3.763 1.051 1.00 0.32 H new ATOM 0 HA LYS A 38 -1.996 4.468 2.945 1.00 0.34 H new ATOM 0 HB2 LYS A 38 -0.472 6.142 1.906 1.00 0.41 H new ATOM 0 HB3 LYS A 38 -1.085 5.710 0.322 1.00 0.41 H new ATOM 0 HG2 LYS A 38 -3.435 6.316 1.374 1.00 0.61 H new ATOM 0 HG3 LYS A 38 -2.474 7.192 2.548 1.00 0.61 H new ATOM 0 HD2 LYS A 38 -1.415 8.509 0.808 1.00 0.83 H new ATOM 0 HD3 LYS A 38 -2.138 7.525 -0.449 1.00 0.83 H new ATOM 0 HE2 LYS A 38 -4.401 8.279 0.268 1.00 0.71 H new ATOM 0 HE3 LYS A 38 -3.673 9.270 1.516 1.00 0.71 H new ATOM 0 HZ1 LYS A 38 -4.243 10.431 -0.613 1.00 1.49 H new ATOM 0 HZ2 LYS A 38 -2.642 10.640 -0.087 1.00 1.49 H new ATOM 0 HZ3 LYS A 38 -2.986 9.567 -1.358 1.00 1.49 H new ATOM 556 N CYS A 39 -4.090 4.264 1.481 1.00 0.27 N ATOM 557 CA CYS A 39 -5.313 3.759 0.885 1.00 0.23 C ATOM 558 C CYS A 39 -6.223 4.919 0.511 1.00 0.29 C ATOM 559 O CYS A 39 -6.110 6.008 1.079 1.00 0.36 O ATOM 560 CB CYS A 39 -6.039 2.835 1.861 1.00 0.21 C ATOM 561 SG CYS A 39 -5.026 1.477 2.528 1.00 0.32 S ATOM 0 H CYS A 39 -4.238 4.973 2.199 1.00 0.27 H new ATOM 0 HA CYS A 39 -5.056 3.195 -0.011 1.00 0.23 H new ATOM 0 HB2 CYS A 39 -6.414 3.431 2.693 1.00 0.21 H new ATOM 0 HB3 CYS A 39 -6.907 2.408 1.358 1.00 0.21 H new ATOM 566 N TYR A 40 -7.124 4.695 -0.431 1.00 0.30 N ATOM 567 CA TYR A 40 -8.037 5.732 -0.863 1.00 0.39 C ATOM 568 C TYR A 40 -9.421 5.148 -1.085 1.00 0.44 C ATOM 569 O TYR A 40 -9.512 4.050 -1.657 1.00 1.15 O ATOM 570 CB TYR A 40 -7.512 6.422 -2.129 1.00 0.46 C ATOM 571 CG TYR A 40 -6.986 5.477 -3.192 1.00 0.44 C ATOM 572 CD1 TYR A 40 -5.636 5.173 -3.282 1.00 0.49 C ATOM 573 CD2 TYR A 40 -7.850 4.880 -4.101 1.00 0.46 C ATOM 574 CE1 TYR A 40 -5.162 4.302 -4.245 1.00 0.52 C ATOM 575 CE2 TYR A 40 -7.382 4.011 -5.066 1.00 0.49 C ATOM 576 CZ TYR A 40 -6.006 3.764 -5.150 1.00 0.51 C ATOM 577 OH TYR A 40 -5.572 2.856 -6.089 1.00 0.58 O ATOM 578 OXT TYR A 40 -10.412 5.789 -0.679 1.00 1.15 O ATOM 0 H TYR A 40 -7.240 3.802 -0.910 1.00 0.30 H new ATOM 0 HA TYR A 40 -8.108 6.488 -0.081 1.00 0.39 H new ATOM 0 HB2 TYR A 40 -8.314 7.021 -2.559 1.00 0.46 H new ATOM 0 HB3 TYR A 40 -6.715 7.111 -1.848 1.00 0.46 H new ATOM 0 HD1 TYR A 40 -4.943 5.625 -2.588 1.00 0.49 H new ATOM 0 HD2 TYR A 40 -8.906 5.100 -4.052 1.00 0.46 H new ATOM 0 HE1 TYR A 40 -4.112 4.051 -4.273 1.00 0.52 H new ATOM 0 HE2 TYR A 40 -8.067 3.528 -5.747 1.00 0.49 H new ATOM 0 HH TYR A 40 -6.326 2.581 -6.651 1.00 0.58 H new