USER MOD reduce.3.24.130724 H: found=0, std=0, add=438, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 436 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 24 ASN : amide:sc= 1.96 K(o=2.9,f=-6.5!) USER MOD Set 1.2: A 31 GLN : amide:sc= 0.986 K(o=2.9,f=-7.4) USER MOD Single : A 1 ARG N :NH3+ 138:sc= 0.00859 (180deg=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc=-0.00651 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0.0225 USER MOD Single : A 35 TYR OH : rot -33:sc= 1.81 USER MOD Single : A 41 LYS NZ :NH3+ 151:sc= 2.13 (180deg=1.74) USER MOD Single : A 43 ASN : amide:sc= 1.24 K(o=1.2,f=-6.8!) USER MOD Single : A 44 ASN : amide:sc= -1.29 K(o=-1.3,f=-11!) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot -167:sc= 1.57 USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -5.891 5.984 13.824 1.00 2.23 N ATOM 2 CA ARG A 1 -5.764 5.071 12.672 1.00 1.53 C ATOM 3 C ARG A 1 -6.697 5.578 11.570 1.00 1.30 C ATOM 4 O ARG A 1 -7.877 5.731 11.872 1.00 1.34 O ATOM 5 CB ARG A 1 -6.178 3.649 13.080 1.00 1.36 C ATOM 6 CG ARG A 1 -5.759 2.616 12.033 1.00 2.20 C ATOM 7 CD ARG A 1 -6.847 1.589 11.716 1.00 1.61 C ATOM 8 NE ARG A 1 -6.264 0.559 10.855 1.00 2.01 N ATOM 9 CZ ARG A 1 -6.336 0.539 9.525 1.00 3.45 C ATOM 10 NH1 ARG A 1 -6.933 1.532 8.869 1.00 4.87 N ATOM 11 NH2 ARG A 1 -5.787 -0.473 8.856 1.00 4.45 N ATOM 0 H1 ARG A 1 -5.920 5.431 14.704 1.00 2.23 H new ATOM 0 H2 ARG A 1 -5.076 6.629 13.847 1.00 2.23 H new ATOM 0 H3 ARG A 1 -6.767 6.537 13.734 1.00 2.23 H new ATOM 0 HA ARG A 1 -4.732 5.045 12.323 1.00 1.53 H new ATOM 0 HB2 ARG A 1 -5.725 3.399 14.039 1.00 1.36 H new ATOM 0 HB3 ARG A 1 -7.259 3.610 13.218 1.00 1.36 H new ATOM 0 HG2 ARG A 1 -5.481 3.134 11.115 1.00 2.20 H new ATOM 0 HG3 ARG A 1 -4.870 2.094 12.386 1.00 2.20 H new ATOM 0 HD2 ARG A 1 -7.230 1.145 12.635 1.00 1.61 H new ATOM 0 HD3 ARG A 1 -7.690 2.069 11.218 1.00 1.61 H new ATOM 0 HE ARG A 1 -5.763 -0.204 11.310 1.00 2.01 H new ATOM 0 HH11 ARG A 1 -7.338 2.313 9.385 1.00 4.87 H new ATOM 0 HH12 ARG A 1 -6.985 1.512 7.851 1.00 4.87 H new ATOM 0 HH21 ARG A 1 -5.317 -1.224 9.362 1.00 4.45 H new ATOM 0 HH22 ARG A 1 -5.837 -0.498 7.838 1.00 4.45 H new ATOM 25 N PRO A 2 -6.221 5.891 10.355 1.00 1.12 N ATOM 26 CA PRO A 2 -7.099 6.380 9.305 1.00 0.93 C ATOM 27 C PRO A 2 -7.899 5.256 8.638 1.00 0.82 C ATOM 28 O PRO A 2 -7.618 4.071 8.834 1.00 0.85 O ATOM 29 CB PRO A 2 -6.202 7.087 8.289 1.00 0.91 C ATOM 30 CG PRO A 2 -4.772 6.633 8.596 1.00 1.08 C ATOM 31 CD PRO A 2 -4.820 5.960 9.968 1.00 1.19 C ATOM 0 HA PRO A 2 -7.844 7.056 9.725 1.00 0.93 H new ATOM 0 HB2 PRO A 2 -6.484 6.823 7.270 1.00 0.91 H new ATOM 0 HB3 PRO A 2 -6.294 8.170 8.375 1.00 0.91 H new ATOM 0 HG2 PRO A 2 -4.413 5.940 7.835 1.00 1.08 H new ATOM 0 HG3 PRO A 2 -4.088 7.481 8.603 1.00 1.08 H new ATOM 0 HD2 PRO A 2 -4.382 4.963 9.925 1.00 1.19 H new ATOM 0 HD3 PRO A 2 -4.245 6.530 10.698 1.00 1.19 H new ATOM 39 N ASP A 3 -8.871 5.669 7.818 1.00 0.81 N ATOM 40 CA ASP A 3 -9.721 4.837 6.979 1.00 0.73 C ATOM 41 C ASP A 3 -8.985 4.361 5.725 1.00 0.61 C ATOM 42 O ASP A 3 -9.083 3.201 5.326 1.00 0.60 O ATOM 43 CB ASP A 3 -10.957 5.652 6.590 1.00 0.79 C ATOM 44 CG ASP A 3 -11.763 4.927 5.524 1.00 1.97 C ATOM 45 OD1 ASP A 3 -12.563 4.054 5.917 1.00 2.92 O ATOM 46 OD2 ASP A 3 -11.536 5.259 4.342 1.00 3.28 O ATOM 0 H ASP A 3 -9.095 6.659 7.721 1.00 0.81 H new ATOM 0 HA ASP A 3 -10.010 3.947 7.537 1.00 0.73 H new ATOM 0 HB2 ASP A 3 -11.578 5.823 7.469 1.00 0.79 H new ATOM 0 HB3 ASP A 3 -10.652 6.631 6.220 1.00 0.79 H new ATOM 51 N PHE A 4 -8.171 5.234 5.128 1.00 0.61 N ATOM 52 CA PHE A 4 -7.413 4.844 3.945 1.00 0.59 C ATOM 53 C PHE A 4 -6.502 3.655 4.252 1.00 0.58 C ATOM 54 O PHE A 4 -6.186 2.867 3.375 1.00 0.53 O ATOM 55 CB PHE A 4 -6.634 6.019 3.349 1.00 0.67 C ATOM 56 CG PHE A 4 -5.425 6.465 4.150 1.00 0.73 C ATOM 57 CD1 PHE A 4 -4.220 5.740 4.082 1.00 0.81 C ATOM 58 CD2 PHE A 4 -5.497 7.624 4.942 1.00 0.77 C ATOM 59 CE1 PHE A 4 -3.111 6.139 4.846 1.00 1.03 C ATOM 60 CE2 PHE A 4 -4.388 8.023 5.708 1.00 0.95 C ATOM 61 CZ PHE A 4 -3.205 7.263 5.683 1.00 1.10 C ATOM 0 H PHE A 4 -8.023 6.194 5.438 1.00 0.61 H new ATOM 0 HA PHE A 4 -8.128 4.529 3.184 1.00 0.59 H new ATOM 0 HB2 PHE A 4 -6.305 5.745 2.347 1.00 0.67 H new ATOM 0 HB3 PHE A 4 -7.311 6.866 3.242 1.00 0.67 H new ATOM 0 HD1 PHE A 4 -4.148 4.874 3.440 1.00 0.81 H new ATOM 0 HD2 PHE A 4 -6.405 8.208 4.962 1.00 0.77 H new ATOM 0 HE1 PHE A 4 -2.187 5.582 4.790 1.00 1.03 H new ATOM 0 HE2 PHE A 4 -4.444 8.914 6.316 1.00 0.95 H new ATOM 0 HZ PHE A 4 -2.369 7.543 6.307 1.00 1.10 H new ATOM 71 N CYS A 5 -6.108 3.452 5.508 1.00 0.68 N ATOM 72 CA CYS A 5 -5.278 2.310 5.857 1.00 0.76 C ATOM 73 C CYS A 5 -6.069 0.994 5.768 1.00 0.70 C ATOM 74 O CYS A 5 -5.574 -0.035 6.221 1.00 1.09 O ATOM 75 CB CYS A 5 -4.637 2.538 7.235 1.00 1.25 C ATOM 76 SG CYS A 5 -3.097 3.475 7.216 1.00 2.36 S ATOM 0 H CYS A 5 -6.349 4.059 6.291 1.00 0.68 H new ATOM 0 HA CYS A 5 -4.469 2.216 5.132 1.00 0.76 H new ATOM 0 HB2 CYS A 5 -5.353 3.059 7.870 1.00 1.25 H new ATOM 0 HB3 CYS A 5 -4.449 1.568 7.696 1.00 1.25 H new ATOM 81 N LEU A 6 -7.320 0.998 5.283 1.00 0.58 N ATOM 82 CA LEU A 6 -8.053 -0.211 4.919 1.00 0.62 C ATOM 83 C LEU A 6 -8.316 -0.279 3.399 1.00 0.56 C ATOM 84 O LEU A 6 -8.937 -1.241 2.952 1.00 0.73 O ATOM 85 CB LEU A 6 -9.359 -0.316 5.738 1.00 0.71 C ATOM 86 CG LEU A 6 -9.134 -0.114 7.251 1.00 0.82 C ATOM 87 CD1 LEU A 6 -9.640 1.251 7.728 1.00 0.79 C ATOM 88 CD2 LEU A 6 -9.724 -1.197 8.156 1.00 1.09 C ATOM 0 H LEU A 6 -7.852 1.855 5.133 1.00 0.58 H new ATOM 0 HA LEU A 6 -7.434 -1.074 5.166 1.00 0.62 H new ATOM 0 HB2 LEU A 6 -10.069 0.429 5.378 1.00 0.71 H new ATOM 0 HB3 LEU A 6 -9.810 -1.294 5.570 1.00 0.71 H new ATOM 0 HG LEU A 6 -8.050 -0.180 7.349 1.00 0.82 H new ATOM 0 HD11 LEU A 6 -9.462 1.351 8.799 1.00 0.79 H new ATOM 0 HD12 LEU A 6 -9.110 2.041 7.196 1.00 0.79 H new ATOM 0 HD13 LEU A 6 -10.709 1.333 7.529 1.00 0.79 H new ATOM 0 HD21 LEU A 6 -9.509 -0.958 9.197 1.00 1.09 H new ATOM 0 HD22 LEU A 6 -10.803 -1.245 8.010 1.00 1.09 H new ATOM 0 HD23 LEU A 6 -9.281 -2.161 7.906 1.00 1.09 H new ATOM 100 N GLU A 7 -7.871 0.701 2.592 1.00 0.43 N ATOM 101 CA GLU A 7 -8.193 0.751 1.170 1.00 0.48 C ATOM 102 C GLU A 7 -7.345 -0.235 0.347 1.00 0.43 C ATOM 103 O GLU A 7 -6.217 -0.540 0.743 1.00 0.57 O ATOM 104 CB GLU A 7 -8.087 2.190 0.655 1.00 0.81 C ATOM 105 CG GLU A 7 -6.666 2.763 0.591 1.00 1.08 C ATOM 106 CD GLU A 7 -6.179 3.107 -0.809 1.00 1.82 C ATOM 107 OE1 GLU A 7 -7.002 3.611 -1.602 1.00 2.16 O ATOM 108 OE2 GLU A 7 -4.962 2.932 -1.030 1.00 3.23 O ATOM 0 H GLU A 7 -7.283 1.471 2.912 1.00 0.43 H new ATOM 0 HA GLU A 7 -9.226 0.426 1.042 1.00 0.48 H new ATOM 0 HB2 GLU A 7 -8.523 2.234 -0.343 1.00 0.81 H new ATOM 0 HB3 GLU A 7 -8.691 2.833 1.296 1.00 0.81 H new ATOM 0 HG2 GLU A 7 -6.624 3.662 1.206 1.00 1.08 H new ATOM 0 HG3 GLU A 7 -5.978 2.042 1.033 1.00 1.08 H new ATOM 115 N PRO A 8 -7.876 -0.757 -0.774 1.00 0.45 N ATOM 116 CA PRO A 8 -7.227 -1.806 -1.547 1.00 0.44 C ATOM 117 C PRO A 8 -6.055 -1.284 -2.398 1.00 0.43 C ATOM 118 O PRO A 8 -6.021 -0.113 -2.772 1.00 0.50 O ATOM 119 CB PRO A 8 -8.331 -2.410 -2.420 1.00 0.53 C ATOM 120 CG PRO A 8 -9.295 -1.243 -2.617 1.00 0.61 C ATOM 121 CD PRO A 8 -9.221 -0.518 -1.277 1.00 0.61 C ATOM 0 HA PRO A 8 -6.775 -2.547 -0.888 1.00 0.44 H new ATOM 0 HB2 PRO A 8 -7.940 -2.774 -3.370 1.00 0.53 H new ATOM 0 HB3 PRO A 8 -8.815 -3.255 -1.930 1.00 0.53 H new ATOM 0 HG2 PRO A 8 -8.990 -0.600 -3.443 1.00 0.61 H new ATOM 0 HG3 PRO A 8 -10.306 -1.586 -2.837 1.00 0.61 H new ATOM 0 HD2 PRO A 8 -9.410 0.549 -1.398 1.00 0.61 H new ATOM 0 HD3 PRO A 8 -9.972 -0.898 -0.584 1.00 0.61 H new ATOM 129 N PRO A 9 -5.098 -2.163 -2.738 1.00 0.43 N ATOM 130 CA PRO A 9 -3.863 -1.808 -3.424 1.00 0.47 C ATOM 131 C PRO A 9 -4.103 -1.446 -4.899 1.00 0.47 C ATOM 132 O PRO A 9 -4.008 -2.291 -5.790 1.00 0.63 O ATOM 133 CB PRO A 9 -2.953 -3.030 -3.254 1.00 0.53 C ATOM 134 CG PRO A 9 -3.918 -4.198 -3.082 1.00 0.52 C ATOM 135 CD PRO A 9 -5.089 -3.563 -2.346 1.00 0.49 C ATOM 0 HA PRO A 9 -3.406 -0.912 -3.004 1.00 0.47 H new ATOM 0 HB2 PRO A 9 -2.309 -3.170 -4.122 1.00 0.53 H new ATOM 0 HB3 PRO A 9 -2.300 -2.922 -2.388 1.00 0.53 H new ATOM 0 HG2 PRO A 9 -4.222 -4.616 -4.042 1.00 0.52 H new ATOM 0 HG3 PRO A 9 -3.472 -5.010 -2.508 1.00 0.52 H new ATOM 0 HD2 PRO A 9 -6.027 -4.049 -2.613 1.00 0.49 H new ATOM 0 HD3 PRO A 9 -4.973 -3.665 -1.267 1.00 0.49 H new ATOM 143 N TYR A 10 -4.343 -0.162 -5.173 1.00 0.50 N ATOM 144 CA TYR A 10 -4.626 0.346 -6.511 1.00 0.52 C ATOM 145 C TYR A 10 -3.344 0.609 -7.315 1.00 0.56 C ATOM 146 O TYR A 10 -2.652 1.596 -7.075 1.00 0.80 O ATOM 147 CB TYR A 10 -5.436 1.637 -6.369 1.00 0.64 C ATOM 148 CG TYR A 10 -6.073 2.128 -7.652 1.00 1.10 C ATOM 149 CD1 TYR A 10 -7.359 1.677 -8.001 1.00 1.78 C ATOM 150 CD2 TYR A 10 -5.409 3.053 -8.482 1.00 1.15 C ATOM 151 CE1 TYR A 10 -7.994 2.172 -9.153 1.00 2.36 C ATOM 152 CE2 TYR A 10 -6.070 3.591 -9.603 1.00 1.71 C ATOM 153 CZ TYR A 10 -7.352 3.126 -9.954 1.00 2.29 C ATOM 154 OH TYR A 10 -7.988 3.615 -11.054 1.00 2.89 O ATOM 0 H TYR A 10 -4.345 0.564 -4.457 1.00 0.50 H new ATOM 0 HA TYR A 10 -5.190 -0.407 -7.061 1.00 0.52 H new ATOM 0 HB2 TYR A 10 -6.219 1.479 -5.628 1.00 0.64 H new ATOM 0 HB3 TYR A 10 -4.783 2.419 -5.981 1.00 0.64 H new ATOM 0 HD1 TYR A 10 -7.860 0.948 -7.382 1.00 1.78 H new ATOM 0 HD2 TYR A 10 -4.395 3.349 -8.259 1.00 1.15 H new ATOM 0 HE1 TYR A 10 -8.978 1.817 -9.421 1.00 2.36 H new ATOM 0 HE2 TYR A 10 -5.594 4.360 -10.193 1.00 1.71 H new ATOM 0 HH TYR A 10 -7.411 4.268 -11.502 1.00 2.89 H new ATOM 164 N THR A 11 -3.045 -0.240 -8.309 1.00 0.45 N ATOM 165 CA THR A 11 -1.914 -0.006 -9.211 1.00 0.54 C ATOM 166 C THR A 11 -2.231 1.121 -10.195 1.00 0.80 C ATOM 167 O THR A 11 -1.357 1.926 -10.518 1.00 1.08 O ATOM 168 CB THR A 11 -1.477 -1.319 -9.888 1.00 0.48 C ATOM 169 OG1 THR A 11 -0.620 -1.991 -9.001 1.00 0.86 O ATOM 170 CG2 THR A 11 -0.645 -1.141 -11.155 1.00 0.48 C ATOM 0 H THR A 11 -3.570 -1.092 -8.506 1.00 0.45 H new ATOM 0 HA THR A 11 -1.054 0.334 -8.633 1.00 0.54 H new ATOM 0 HB THR A 11 -2.401 -1.839 -10.143 1.00 0.48 H new ATOM 0 HG1 THR A 11 -0.326 -2.834 -9.406 1.00 0.86 H new ATOM 0 HG21 THR A 11 -0.385 -2.119 -11.560 1.00 0.48 H new ATOM 0 HG22 THR A 11 -1.222 -0.584 -11.894 1.00 0.48 H new ATOM 0 HG23 THR A 11 0.266 -0.592 -10.918 1.00 0.48 H new ATOM 178 N GLY A 12 -3.482 1.194 -10.659 1.00 0.94 N ATOM 179 CA GLY A 12 -3.885 2.165 -11.664 1.00 1.33 C ATOM 180 C GLY A 12 -3.277 1.849 -13.032 1.00 0.99 C ATOM 181 O GLY A 12 -2.526 0.885 -13.179 1.00 0.84 O ATOM 0 H GLY A 12 -4.236 0.582 -10.346 1.00 0.94 H new ATOM 0 HA2 GLY A 12 -4.972 2.177 -11.743 1.00 1.33 H new ATOM 0 HA3 GLY A 12 -3.577 3.162 -11.350 1.00 1.33 H new ATOM 185 N PRO A 13 -3.611 2.636 -14.062 1.00 1.07 N ATOM 186 CA PRO A 13 -3.178 2.374 -15.424 1.00 1.05 C ATOM 187 C PRO A 13 -1.717 2.807 -15.604 1.00 0.86 C ATOM 188 O PRO A 13 -1.444 3.707 -16.397 1.00 1.39 O ATOM 189 CB PRO A 13 -4.163 3.174 -16.290 1.00 1.37 C ATOM 190 CG PRO A 13 -4.501 4.379 -15.410 1.00 1.45 C ATOM 191 CD PRO A 13 -4.513 3.777 -14.004 1.00 1.39 C ATOM 0 HA PRO A 13 -3.192 1.319 -15.699 1.00 1.05 H new ATOM 0 HB2 PRO A 13 -3.713 3.479 -17.235 1.00 1.37 H new ATOM 0 HB3 PRO A 13 -5.051 2.591 -16.533 1.00 1.37 H new ATOM 0 HG2 PRO A 13 -3.758 5.171 -15.505 1.00 1.45 H new ATOM 0 HG3 PRO A 13 -5.465 4.814 -15.672 1.00 1.45 H new ATOM 0 HD2 PRO A 13 -4.180 4.504 -13.263 1.00 1.39 H new ATOM 0 HD3 PRO A 13 -5.518 3.468 -13.718 1.00 1.39 H new ATOM 199 N CYS A 14 -0.775 2.190 -14.872 1.00 0.91 N ATOM 200 CA CYS A 14 0.623 2.618 -14.928 1.00 0.73 C ATOM 201 C CYS A 14 1.508 1.550 -15.572 1.00 0.74 C ATOM 202 O CYS A 14 1.301 0.354 -15.367 1.00 1.30 O ATOM 203 CB CYS A 14 1.080 2.929 -13.517 1.00 1.22 C ATOM 204 SG CYS A 14 0.212 4.311 -12.726 1.00 1.94 S ATOM 0 H CYS A 14 -0.956 1.406 -14.245 1.00 0.91 H new ATOM 0 HA CYS A 14 0.708 3.509 -15.550 1.00 0.73 H new ATOM 0 HB2 CYS A 14 0.951 2.038 -12.903 1.00 1.22 H new ATOM 0 HB3 CYS A 14 2.147 3.151 -13.536 1.00 1.22 H new ATOM 209 N LYS A 15 2.503 1.979 -16.359 1.00 0.71 N ATOM 210 CA LYS A 15 3.298 1.089 -17.208 1.00 1.08 C ATOM 211 C LYS A 15 4.667 0.971 -16.559 1.00 1.18 C ATOM 212 O LYS A 15 5.691 1.344 -17.124 1.00 2.08 O ATOM 213 CB LYS A 15 3.367 1.558 -18.680 1.00 1.44 C ATOM 214 CG LYS A 15 2.141 1.146 -19.515 1.00 1.78 C ATOM 215 CD LYS A 15 2.448 1.265 -21.021 1.00 2.49 C ATOM 216 CE LYS A 15 1.309 0.691 -21.882 1.00 3.06 C ATOM 217 NZ LYS A 15 1.628 0.714 -23.326 1.00 4.12 N ATOM 0 H LYS A 15 2.779 2.959 -16.423 1.00 0.71 H new ATOM 0 HA LYS A 15 2.825 0.109 -17.273 1.00 1.08 H new ATOM 0 HB2 LYS A 15 3.464 2.643 -18.703 1.00 1.44 H new ATOM 0 HB3 LYS A 15 4.265 1.148 -19.142 1.00 1.44 H new ATOM 0 HG2 LYS A 15 1.858 0.121 -19.275 1.00 1.78 H new ATOM 0 HG3 LYS A 15 1.291 1.779 -19.260 1.00 1.78 H new ATOM 0 HD2 LYS A 15 2.606 2.312 -21.278 1.00 2.49 H new ATOM 0 HD3 LYS A 15 3.375 0.738 -21.246 1.00 2.49 H new ATOM 0 HE2 LYS A 15 1.106 -0.335 -21.574 1.00 3.06 H new ATOM 0 HE3 LYS A 15 0.399 1.264 -21.704 1.00 3.06 H new ATOM 0 HZ1 LYS A 15 0.831 0.318 -23.864 1.00 4.12 H new ATOM 0 HZ2 LYS A 15 1.796 1.695 -23.629 1.00 4.12 H new ATOM 0 HZ3 LYS A 15 2.481 0.146 -23.502 1.00 4.12 H new ATOM 231 N ALA A 16 4.648 0.450 -15.337 1.00 0.66 N ATOM 232 CA ALA A 16 5.802 0.240 -14.494 1.00 0.62 C ATOM 233 C ALA A 16 5.395 -0.826 -13.483 1.00 0.59 C ATOM 234 O ALA A 16 4.254 -1.299 -13.522 1.00 0.71 O ATOM 235 CB ALA A 16 6.185 1.565 -13.829 1.00 0.61 C ATOM 0 H ALA A 16 3.780 0.150 -14.893 1.00 0.66 H new ATOM 0 HA ALA A 16 6.680 -0.095 -15.047 1.00 0.62 H new ATOM 0 HB1 ALA A 16 7.056 1.414 -13.191 1.00 0.61 H new ATOM 0 HB2 ALA A 16 6.421 2.302 -14.596 1.00 0.61 H new ATOM 0 HB3 ALA A 16 5.351 1.924 -13.226 1.00 0.61 H new ATOM 241 N ARG A 17 6.330 -1.272 -12.647 1.00 0.58 N ATOM 242 CA ARG A 17 6.075 -2.159 -11.532 1.00 0.59 C ATOM 243 C ARG A 17 7.060 -1.739 -10.445 1.00 0.66 C ATOM 244 O ARG A 17 8.256 -1.658 -10.715 1.00 1.21 O ATOM 245 CB ARG A 17 6.301 -3.629 -11.911 1.00 0.64 C ATOM 246 CG ARG A 17 5.381 -4.202 -13.000 1.00 1.06 C ATOM 247 CD ARG A 17 5.968 -4.016 -14.408 1.00 1.61 C ATOM 248 NE ARG A 17 5.131 -4.634 -15.445 1.00 2.51 N ATOM 249 CZ ARG A 17 4.055 -4.077 -16.027 1.00 3.23 C ATOM 250 NH1 ARG A 17 3.485 -2.978 -15.517 1.00 3.32 N ATOM 251 NH2 ARG A 17 3.560 -4.633 -17.139 1.00 4.53 N ATOM 0 H ARG A 17 7.313 -1.014 -12.736 1.00 0.58 H new ATOM 0 HA ARG A 17 5.038 -2.084 -11.206 1.00 0.59 H new ATOM 0 HB2 ARG A 17 7.333 -3.742 -12.242 1.00 0.64 H new ATOM 0 HB3 ARG A 17 6.186 -4.235 -11.012 1.00 0.64 H new ATOM 0 HG2 ARG A 17 5.216 -5.263 -12.814 1.00 1.06 H new ATOM 0 HG3 ARG A 17 4.408 -3.714 -12.946 1.00 1.06 H new ATOM 0 HD2 ARG A 17 6.076 -2.952 -14.617 1.00 1.61 H new ATOM 0 HD3 ARG A 17 6.967 -4.450 -14.443 1.00 1.61 H new ATOM 0 HE ARG A 17 5.390 -5.572 -15.752 1.00 2.51 H new ATOM 0 HH11 ARG A 17 3.867 -2.550 -14.674 1.00 3.32 H new ATOM 0 HH12 ARG A 17 2.669 -2.569 -15.972 1.00 3.32 H new ATOM 0 HH21 ARG A 17 3.999 -5.466 -17.531 1.00 4.53 H new ATOM 0 HH22 ARG A 17 2.744 -4.224 -17.594 1.00 4.53 H new ATOM 265 N ILE A 18 6.561 -1.437 -9.251 1.00 0.37 N ATOM 266 CA ILE A 18 7.325 -0.944 -8.120 1.00 0.39 C ATOM 267 C ILE A 18 6.827 -1.734 -6.916 1.00 0.33 C ATOM 268 O ILE A 18 5.651 -1.629 -6.579 1.00 0.27 O ATOM 269 CB ILE A 18 7.062 0.566 -7.931 1.00 0.41 C ATOM 270 CG1 ILE A 18 7.410 1.352 -9.204 1.00 0.51 C ATOM 271 CG2 ILE A 18 7.863 1.106 -6.737 1.00 0.50 C ATOM 272 CD1 ILE A 18 7.133 2.853 -9.077 1.00 0.70 C ATOM 0 H ILE A 18 5.568 -1.535 -9.040 1.00 0.37 H new ATOM 0 HA ILE A 18 8.399 -1.069 -8.260 1.00 0.39 H new ATOM 0 HB ILE A 18 5.999 0.698 -7.730 1.00 0.41 H new ATOM 0 HG12 ILE A 18 8.463 1.202 -9.440 1.00 0.51 H new ATOM 0 HG13 ILE A 18 6.836 0.952 -10.040 1.00 0.51 H new ATOM 0 HG21 ILE A 18 7.666 2.171 -6.618 1.00 0.50 H new ATOM 0 HG22 ILE A 18 7.565 0.579 -5.831 1.00 0.50 H new ATOM 0 HG23 ILE A 18 8.928 0.952 -6.913 1.00 0.50 H new ATOM 0 HD11 ILE A 18 7.399 3.352 -10.009 1.00 0.70 H new ATOM 0 HD12 ILE A 18 6.075 3.011 -8.870 1.00 0.70 H new ATOM 0 HD13 ILE A 18 7.728 3.265 -8.262 1.00 0.70 H new ATOM 284 N ILE A 19 7.677 -2.534 -6.270 1.00 0.37 N ATOM 285 CA ILE A 19 7.267 -3.217 -5.050 1.00 0.34 C ATOM 286 C ILE A 19 6.932 -2.156 -4.002 1.00 0.32 C ATOM 287 O ILE A 19 7.789 -1.351 -3.637 1.00 0.42 O ATOM 288 CB ILE A 19 8.353 -4.187 -4.553 1.00 0.43 C ATOM 289 CG1 ILE A 19 8.807 -5.192 -5.628 1.00 0.55 C ATOM 290 CG2 ILE A 19 7.860 -4.921 -3.290 1.00 0.39 C ATOM 291 CD1 ILE A 19 7.681 -6.068 -6.185 1.00 0.58 C ATOM 0 H ILE A 19 8.635 -2.720 -6.567 1.00 0.37 H new ATOM 0 HA ILE A 19 6.386 -3.828 -5.247 1.00 0.34 H new ATOM 0 HB ILE A 19 9.231 -3.588 -4.310 1.00 0.43 H new ATOM 0 HG12 ILE A 19 9.266 -4.644 -6.451 1.00 0.55 H new ATOM 0 HG13 ILE A 19 9.578 -5.836 -5.205 1.00 0.55 H new ATOM 0 HG21 ILE A 19 8.633 -5.606 -2.943 1.00 0.39 H new ATOM 0 HG22 ILE A 19 7.642 -4.193 -2.508 1.00 0.39 H new ATOM 0 HG23 ILE A 19 6.956 -5.483 -3.525 1.00 0.39 H new ATOM 0 HD11 ILE A 19 8.086 -6.747 -6.936 1.00 0.58 H new ATOM 0 HD12 ILE A 19 7.235 -6.646 -5.375 1.00 0.58 H new ATOM 0 HD13 ILE A 19 6.919 -5.435 -6.641 1.00 0.58 H new ATOM 303 N ARG A 20 5.684 -2.142 -3.538 1.00 0.27 N ATOM 304 CA ARG A 20 5.208 -1.255 -2.494 1.00 0.28 C ATOM 305 C ARG A 20 4.454 -2.077 -1.461 1.00 0.27 C ATOM 306 O ARG A 20 4.259 -3.273 -1.665 1.00 0.31 O ATOM 307 CB ARG A 20 4.301 -0.183 -3.106 1.00 0.31 C ATOM 308 CG ARG A 20 5.085 0.916 -3.838 1.00 0.37 C ATOM 309 CD ARG A 20 6.125 1.585 -2.920 1.00 0.53 C ATOM 310 NE ARG A 20 6.205 3.043 -3.122 1.00 1.32 N ATOM 311 CZ ARG A 20 5.905 3.996 -2.215 1.00 2.36 C ATOM 312 NH1 ARG A 20 5.406 3.674 -1.019 1.00 3.10 N ATOM 313 NH2 ARG A 20 6.109 5.282 -2.521 1.00 3.17 N ATOM 0 H ARG A 20 4.960 -2.768 -3.892 1.00 0.27 H new ATOM 0 HA ARG A 20 6.047 -0.756 -2.009 1.00 0.28 H new ATOM 0 HB2 ARG A 20 3.609 -0.655 -3.804 1.00 0.31 H new ATOM 0 HB3 ARG A 20 3.700 0.270 -2.318 1.00 0.31 H new ATOM 0 HG2 ARG A 20 5.588 0.488 -4.705 1.00 0.37 H new ATOM 0 HG3 ARG A 20 4.392 1.670 -4.212 1.00 0.37 H new ATOM 0 HD2 ARG A 20 5.872 1.379 -1.880 1.00 0.53 H new ATOM 0 HD3 ARG A 20 7.104 1.142 -3.103 1.00 0.53 H new ATOM 0 HE ARG A 20 6.518 3.363 -4.038 1.00 1.32 H new ATOM 0 HH11 ARG A 20 5.246 2.695 -0.780 1.00 3.10 H new ATOM 0 HH12 ARG A 20 5.185 4.407 -0.345 1.00 3.10 H new ATOM 0 HH21 ARG A 20 6.488 5.535 -3.433 1.00 3.17 H new ATOM 0 HH22 ARG A 20 5.885 6.010 -1.842 1.00 3.17 H new ATOM 327 N TYR A 21 4.063 -1.450 -0.345 1.00 0.27 N ATOM 328 CA TYR A 21 3.348 -2.119 0.727 1.00 0.26 C ATOM 329 C TYR A 21 2.101 -1.327 1.090 1.00 0.26 C ATOM 330 O TYR A 21 1.982 -0.158 0.738 1.00 0.28 O ATOM 331 CB TYR A 21 4.197 -2.320 1.995 1.00 0.26 C ATOM 332 CG TYR A 21 5.600 -2.901 1.870 1.00 0.33 C ATOM 333 CD1 TYR A 21 6.543 -2.371 0.966 1.00 0.37 C ATOM 334 CD2 TYR A 21 6.007 -3.921 2.754 1.00 0.42 C ATOM 335 CE1 TYR A 21 7.773 -3.014 0.768 1.00 0.47 C ATOM 336 CE2 TYR A 21 7.297 -4.470 2.652 1.00 0.53 C ATOM 337 CZ TYR A 21 8.165 -4.045 1.634 1.00 0.54 C ATOM 338 OH TYR A 21 9.375 -4.649 1.475 1.00 0.69 O ATOM 0 H TYR A 21 4.238 -0.461 -0.168 1.00 0.27 H new ATOM 0 HA TYR A 21 3.087 -3.108 0.350 1.00 0.26 H new ATOM 0 HB2 TYR A 21 4.287 -1.351 2.486 1.00 0.26 H new ATOM 0 HB3 TYR A 21 3.633 -2.967 2.667 1.00 0.26 H new ATOM 0 HD1 TYR A 21 6.317 -1.465 0.423 1.00 0.37 H new ATOM 0 HD2 TYR A 21 5.326 -4.281 3.511 1.00 0.42 H new ATOM 0 HE1 TYR A 21 8.416 -2.717 -0.048 1.00 0.47 H new ATOM 0 HE2 TYR A 21 7.621 -5.220 3.358 1.00 0.53 H new ATOM 0 HH TYR A 21 9.488 -5.341 2.160 1.00 0.69 H new ATOM 348 N PHE A 22 1.198 -1.968 1.823 1.00 0.25 N ATOM 349 CA PHE A 22 -0.081 -1.424 2.251 1.00 0.26 C ATOM 350 C PHE A 22 -0.471 -2.166 3.517 1.00 0.25 C ATOM 351 O PHE A 22 -0.079 -3.322 3.689 1.00 0.27 O ATOM 352 CB PHE A 22 -1.176 -1.583 1.175 1.00 0.28 C ATOM 353 CG PHE A 22 -1.663 -2.996 0.887 1.00 0.24 C ATOM 354 CD1 PHE A 22 -0.791 -3.958 0.345 1.00 0.23 C ATOM 355 CD2 PHE A 22 -3.014 -3.333 1.104 1.00 0.37 C ATOM 356 CE1 PHE A 22 -1.252 -5.251 0.054 1.00 0.23 C ATOM 357 CE2 PHE A 22 -3.481 -4.622 0.795 1.00 0.34 C ATOM 358 CZ PHE A 22 -2.601 -5.583 0.269 1.00 0.22 C ATOM 0 H PHE A 22 1.346 -2.923 2.148 1.00 0.25 H new ATOM 0 HA PHE A 22 0.015 -0.352 2.426 1.00 0.26 H new ATOM 0 HB2 PHE A 22 -2.035 -0.983 1.475 1.00 0.28 H new ATOM 0 HB3 PHE A 22 -0.800 -1.158 0.244 1.00 0.28 H new ATOM 0 HD1 PHE A 22 0.240 -3.700 0.152 1.00 0.23 H new ATOM 0 HD2 PHE A 22 -3.693 -2.598 1.509 1.00 0.37 H new ATOM 0 HE1 PHE A 22 -0.570 -5.992 -0.336 1.00 0.23 H new ATOM 0 HE2 PHE A 22 -4.518 -4.874 0.962 1.00 0.34 H new ATOM 0 HZ PHE A 22 -2.960 -6.573 0.031 1.00 0.22 H new ATOM 368 N TYR A 23 -1.242 -1.522 4.396 1.00 0.26 N ATOM 369 CA TYR A 23 -1.939 -2.262 5.430 1.00 0.26 C ATOM 370 C TYR A 23 -3.079 -3.009 4.747 1.00 0.28 C ATOM 371 O TYR A 23 -3.969 -2.376 4.173 1.00 0.42 O ATOM 372 CB TYR A 23 -2.434 -1.320 6.531 1.00 0.35 C ATOM 373 CG TYR A 23 -2.969 -2.030 7.764 1.00 0.45 C ATOM 374 CD1 TYR A 23 -4.170 -2.763 7.705 1.00 0.70 C ATOM 375 CD2 TYR A 23 -2.272 -1.940 8.983 1.00 0.55 C ATOM 376 CE1 TYR A 23 -4.665 -3.402 8.856 1.00 0.94 C ATOM 377 CE2 TYR A 23 -2.784 -2.556 10.136 1.00 0.71 C ATOM 378 CZ TYR A 23 -3.959 -3.319 10.065 1.00 0.90 C ATOM 379 OH TYR A 23 -4.503 -3.822 11.208 1.00 1.12 O ATOM 0 H TYR A 23 -1.393 -0.513 4.408 1.00 0.26 H new ATOM 0 HA TYR A 23 -1.278 -2.974 5.925 1.00 0.26 H new ATOM 0 HB2 TYR A 23 -1.615 -0.665 6.829 1.00 0.35 H new ATOM 0 HB3 TYR A 23 -3.219 -0.683 6.123 1.00 0.35 H new ATOM 0 HD1 TYR A 23 -4.712 -2.835 6.774 1.00 0.70 H new ATOM 0 HD2 TYR A 23 -1.341 -1.396 9.032 1.00 0.55 H new ATOM 0 HE1 TYR A 23 -5.590 -3.957 8.809 1.00 0.94 H new ATOM 0 HE2 TYR A 23 -2.272 -2.442 11.080 1.00 0.71 H new ATOM 0 HH TYR A 23 -3.883 -3.683 11.954 1.00 1.12 H new ATOM 389 N ASN A 24 -3.053 -4.343 4.816 1.00 0.26 N ATOM 390 CA ASN A 24 -4.126 -5.180 4.308 1.00 0.30 C ATOM 391 C ASN A 24 -5.079 -5.496 5.442 1.00 0.30 C ATOM 392 O ASN A 24 -4.835 -6.428 6.208 1.00 0.39 O ATOM 393 CB ASN A 24 -3.576 -6.488 3.740 1.00 0.38 C ATOM 394 CG ASN A 24 -4.660 -7.370 3.133 1.00 0.45 C ATOM 395 OD1 ASN A 24 -5.820 -6.978 3.051 1.00 0.47 O ATOM 396 ND2 ASN A 24 -4.296 -8.565 2.687 1.00 0.53 N ATOM 0 H ASN A 24 -2.282 -4.868 5.228 1.00 0.26 H new ATOM 0 HA ASN A 24 -4.641 -4.644 3.511 1.00 0.30 H new ATOM 0 HB2 ASN A 24 -2.829 -6.263 2.979 1.00 0.38 H new ATOM 0 HB3 ASN A 24 -3.068 -7.038 4.532 1.00 0.38 H new ATOM 0 HD21 ASN A 24 -4.987 -9.184 2.263 1.00 0.53 H new ATOM 0 HD22 ASN A 24 -3.325 -8.865 2.768 1.00 0.53 H new ATOM 403 N ALA A 25 -6.199 -4.781 5.517 1.00 0.27 N ATOM 404 CA ALA A 25 -7.274 -5.097 6.443 1.00 0.28 C ATOM 405 C ALA A 25 -7.752 -6.549 6.364 1.00 0.37 C ATOM 406 O ALA A 25 -8.376 -7.017 7.311 1.00 0.42 O ATOM 407 CB ALA A 25 -8.427 -4.127 6.207 1.00 0.36 C ATOM 0 H ALA A 25 -6.383 -3.965 4.934 1.00 0.27 H new ATOM 0 HA ALA A 25 -6.880 -4.983 7.453 1.00 0.28 H new ATOM 0 HB1 ALA A 25 -9.240 -4.354 6.896 1.00 0.36 H new ATOM 0 HB2 ALA A 25 -8.084 -3.106 6.374 1.00 0.36 H new ATOM 0 HB3 ALA A 25 -8.782 -4.227 5.181 1.00 0.36 H new ATOM 413 N LYS A 26 -7.466 -7.278 5.275 1.00 0.48 N ATOM 414 CA LYS A 26 -7.898 -8.667 5.182 1.00 0.65 C ATOM 415 C LYS A 26 -6.957 -9.586 5.969 1.00 0.77 C ATOM 416 O LYS A 26 -7.369 -10.668 6.380 1.00 1.00 O ATOM 417 CB LYS A 26 -8.042 -9.087 3.711 1.00 0.83 C ATOM 418 CG LYS A 26 -9.083 -10.201 3.523 1.00 1.02 C ATOM 419 CD LYS A 26 -10.522 -9.684 3.732 1.00 2.15 C ATOM 420 CE LYS A 26 -11.362 -9.701 2.447 1.00 2.67 C ATOM 421 NZ LYS A 26 -11.694 -11.072 2.005 1.00 3.25 N ATOM 0 H LYS A 26 -6.949 -6.933 4.467 1.00 0.48 H new ATOM 0 HA LYS A 26 -8.882 -8.763 5.640 1.00 0.65 H new ATOM 0 HB2 LYS A 26 -8.328 -8.221 3.114 1.00 0.83 H new ATOM 0 HB3 LYS A 26 -7.077 -9.428 3.336 1.00 0.83 H new ATOM 0 HG2 LYS A 26 -8.990 -10.620 2.521 1.00 1.02 H new ATOM 0 HG3 LYS A 26 -8.882 -11.009 4.226 1.00 1.02 H new ATOM 0 HD2 LYS A 26 -11.015 -10.295 4.489 1.00 2.15 H new ATOM 0 HD3 LYS A 26 -10.483 -8.666 4.120 1.00 2.15 H new ATOM 0 HE2 LYS A 26 -12.284 -9.143 2.612 1.00 2.67 H new ATOM 0 HE3 LYS A 26 -10.817 -9.189 1.654 1.00 2.67 H new ATOM 0 HZ1 LYS A 26 -12.261 -11.028 1.134 1.00 3.25 H new ATOM 0 HZ2 LYS A 26 -10.817 -11.599 1.820 1.00 3.25 H new ATOM 0 HZ3 LYS A 26 -12.238 -11.554 2.749 1.00 3.25 H new ATOM 435 N ALA A 27 -5.705 -9.159 6.176 1.00 0.68 N ATOM 436 CA ALA A 27 -4.715 -9.876 6.974 1.00 0.86 C ATOM 437 C ALA A 27 -4.542 -9.232 8.353 1.00 0.84 C ATOM 438 O ALA A 27 -4.075 -9.878 9.286 1.00 1.10 O ATOM 439 CB ALA A 27 -3.383 -9.891 6.220 1.00 0.98 C ATOM 0 H ALA A 27 -5.349 -8.287 5.783 1.00 0.68 H new ATOM 0 HA ALA A 27 -5.061 -10.898 7.131 1.00 0.86 H new ATOM 0 HB1 ALA A 27 -2.637 -10.425 6.809 1.00 0.98 H new ATOM 0 HB2 ALA A 27 -3.514 -10.391 5.261 1.00 0.98 H new ATOM 0 HB3 ALA A 27 -3.048 -8.867 6.053 1.00 0.98 H new ATOM 445 N GLY A 28 -4.877 -7.944 8.474 1.00 0.69 N ATOM 446 CA GLY A 28 -4.614 -7.142 9.655 1.00 0.82 C ATOM 447 C GLY A 28 -3.116 -6.909 9.821 1.00 0.85 C ATOM 448 O GLY A 28 -2.615 -6.912 10.942 1.00 1.85 O ATOM 0 H GLY A 28 -5.349 -7.426 7.733 1.00 0.69 H new ATOM 0 HA2 GLY A 28 -5.130 -6.185 9.574 1.00 0.82 H new ATOM 0 HA3 GLY A 28 -5.010 -7.644 10.538 1.00 0.82 H new ATOM 452 N LEU A 29 -2.394 -6.721 8.711 1.00 0.42 N ATOM 453 CA LEU A 29 -0.938 -6.676 8.719 1.00 0.46 C ATOM 454 C LEU A 29 -0.465 -5.932 7.469 1.00 0.44 C ATOM 455 O LEU A 29 -1.224 -5.796 6.504 1.00 0.68 O ATOM 456 CB LEU A 29 -0.403 -8.122 8.804 1.00 0.84 C ATOM 457 CG LEU A 29 1.022 -8.359 9.349 1.00 1.03 C ATOM 458 CD1 LEU A 29 2.133 -8.242 8.300 1.00 2.36 C ATOM 459 CD2 LEU A 29 1.359 -7.515 10.586 1.00 2.51 C ATOM 0 H LEU A 29 -2.807 -6.597 7.787 1.00 0.42 H new ATOM 0 HA LEU A 29 -0.551 -6.135 9.583 1.00 0.46 H new ATOM 0 HB2 LEU A 29 -1.093 -8.693 9.426 1.00 0.84 H new ATOM 0 HB3 LEU A 29 -0.448 -8.550 7.802 1.00 0.84 H new ATOM 0 HG LEU A 29 0.993 -9.404 9.659 1.00 1.03 H new ATOM 0 HD11 LEU A 29 3.099 -8.423 8.771 1.00 2.36 H new ATOM 0 HD12 LEU A 29 1.969 -8.978 7.513 1.00 2.36 H new ATOM 0 HD13 LEU A 29 2.122 -7.241 7.869 1.00 2.36 H new ATOM 0 HD21 LEU A 29 2.376 -7.736 10.911 1.00 2.51 H new ATOM 0 HD22 LEU A 29 1.279 -6.457 10.337 1.00 2.51 H new ATOM 0 HD23 LEU A 29 0.662 -7.752 11.389 1.00 2.51 H new ATOM 471 N CYS A 30 0.766 -5.420 7.507 1.00 0.26 N ATOM 472 CA CYS A 30 1.357 -4.649 6.422 1.00 0.25 C ATOM 473 C CYS A 30 2.073 -5.579 5.454 1.00 0.36 C ATOM 474 O CYS A 30 2.924 -6.364 5.864 1.00 0.45 O ATOM 475 CB CYS A 30 2.283 -3.604 7.020 1.00 0.36 C ATOM 476 SG CYS A 30 1.380 -2.253 7.812 1.00 0.48 S ATOM 0 H CYS A 30 1.387 -5.534 8.308 1.00 0.26 H new ATOM 0 HA CYS A 30 0.587 -4.132 5.849 1.00 0.25 H new ATOM 0 HB2 CYS A 30 2.937 -4.078 7.752 1.00 0.36 H new ATOM 0 HB3 CYS A 30 2.923 -3.199 6.236 1.00 0.36 H new ATOM 481 N GLN A 31 1.685 -5.528 4.178 1.00 0.39 N ATOM 482 CA GLN A 31 1.985 -6.554 3.189 1.00 0.39 C ATOM 483 C GLN A 31 2.334 -5.881 1.869 1.00 0.28 C ATOM 484 O GLN A 31 2.038 -4.701 1.692 1.00 0.29 O ATOM 485 CB GLN A 31 0.765 -7.465 3.002 1.00 0.50 C ATOM 486 CG GLN A 31 0.468 -8.305 4.251 1.00 0.83 C ATOM 487 CD GLN A 31 -0.656 -9.302 3.986 1.00 0.79 C ATOM 488 OE1 GLN A 31 -1.599 -9.012 3.257 1.00 1.52 O ATOM 489 NE2 GLN A 31 -0.574 -10.497 4.564 1.00 1.41 N ATOM 0 H GLN A 31 1.141 -4.752 3.799 1.00 0.39 H new ATOM 0 HA GLN A 31 2.827 -7.157 3.527 1.00 0.39 H new ATOM 0 HB2 GLN A 31 -0.106 -6.856 2.761 1.00 0.50 H new ATOM 0 HB3 GLN A 31 0.936 -8.128 2.154 1.00 0.50 H new ATOM 0 HG2 GLN A 31 1.368 -8.839 4.557 1.00 0.83 H new ATOM 0 HG3 GLN A 31 0.190 -7.650 5.077 1.00 0.83 H new ATOM 0 HE21 GLN A 31 0.218 -10.719 5.167 1.00 1.41 H new ATOM 0 HE22 GLN A 31 -1.303 -11.192 4.404 1.00 1.41 H new ATOM 498 N THR A 32 2.979 -6.625 0.968 1.00 0.38 N ATOM 499 CA THR A 32 3.548 -6.115 -0.267 1.00 0.33 C ATOM 500 C THR A 32 2.538 -6.178 -1.419 1.00 0.33 C ATOM 501 O THR A 32 1.551 -6.910 -1.353 1.00 0.41 O ATOM 502 CB THR A 32 4.784 -6.960 -0.601 1.00 0.36 C ATOM 503 OG1 THR A 32 4.401 -8.319 -0.687 1.00 0.41 O ATOM 504 CG2 THR A 32 5.851 -6.854 0.488 1.00 0.55 C ATOM 0 H THR A 32 3.120 -7.628 1.088 1.00 0.38 H new ATOM 0 HA THR A 32 3.820 -5.068 -0.135 1.00 0.33 H new ATOM 0 HB THR A 32 5.193 -6.592 -1.542 1.00 0.36 H new ATOM 0 HG1 THR A 32 5.185 -8.867 -0.902 1.00 0.41 H new ATOM 0 HG21 THR A 32 6.711 -7.466 0.216 1.00 0.55 H new ATOM 0 HG22 THR A 32 6.163 -5.815 0.591 1.00 0.55 H new ATOM 0 HG23 THR A 32 5.441 -7.205 1.435 1.00 0.55 H new ATOM 512 N PHE A 33 2.808 -5.443 -2.502 1.00 0.29 N ATOM 513 CA PHE A 33 2.147 -5.570 -3.791 1.00 0.30 C ATOM 514 C PHE A 33 3.040 -4.935 -4.858 1.00 0.26 C ATOM 515 O PHE A 33 3.891 -4.108 -4.528 1.00 0.28 O ATOM 516 CB PHE A 33 0.750 -4.928 -3.769 1.00 0.39 C ATOM 517 CG PHE A 33 0.698 -3.406 -3.713 1.00 0.32 C ATOM 518 CD1 PHE A 33 1.105 -2.718 -2.554 1.00 0.27 C ATOM 519 CD2 PHE A 33 0.082 -2.690 -4.757 1.00 0.34 C ATOM 520 CE1 PHE A 33 0.863 -1.337 -2.428 1.00 0.29 C ATOM 521 CE2 PHE A 33 -0.209 -1.324 -4.609 1.00 0.34 C ATOM 522 CZ PHE A 33 0.191 -0.643 -3.448 1.00 0.34 C ATOM 0 H PHE A 33 3.523 -4.716 -2.498 1.00 0.29 H new ATOM 0 HA PHE A 33 1.998 -6.624 -4.024 1.00 0.30 H new ATOM 0 HB2 PHE A 33 0.211 -5.255 -4.659 1.00 0.39 H new ATOM 0 HB3 PHE A 33 0.209 -5.319 -2.907 1.00 0.39 H new ATOM 0 HD1 PHE A 33 1.605 -3.252 -1.759 1.00 0.27 H new ATOM 0 HD2 PHE A 33 -0.169 -3.195 -5.678 1.00 0.34 H new ATOM 0 HE1 PHE A 33 1.195 -0.810 -1.546 1.00 0.29 H new ATOM 0 HE2 PHE A 33 -0.740 -0.797 -5.388 1.00 0.34 H new ATOM 0 HZ PHE A 33 -0.017 0.411 -3.339 1.00 0.34 H new ATOM 532 N VAL A 34 2.856 -5.298 -6.132 1.00 0.38 N ATOM 533 CA VAL A 34 3.376 -4.476 -7.215 1.00 0.32 C ATOM 534 C VAL A 34 2.440 -3.281 -7.323 1.00 0.26 C ATOM 535 O VAL A 34 1.243 -3.474 -7.511 1.00 0.35 O ATOM 536 CB VAL A 34 3.413 -5.228 -8.556 1.00 0.42 C ATOM 537 CG1 VAL A 34 3.920 -4.272 -9.652 1.00 0.49 C ATOM 538 CG2 VAL A 34 4.344 -6.445 -8.494 1.00 0.52 C ATOM 0 H VAL A 34 2.361 -6.139 -6.429 1.00 0.38 H new ATOM 0 HA VAL A 34 4.404 -4.185 -6.999 1.00 0.32 H new ATOM 0 HB VAL A 34 2.405 -5.577 -8.778 1.00 0.42 H new ATOM 0 HG11 VAL A 34 3.950 -4.796 -10.607 1.00 0.49 H new ATOM 0 HG12 VAL A 34 3.248 -3.417 -9.728 1.00 0.49 H new ATOM 0 HG13 VAL A 34 4.921 -3.925 -9.397 1.00 0.49 H new ATOM 0 HG21 VAL A 34 4.345 -6.952 -9.459 1.00 0.52 H new ATOM 0 HG22 VAL A 34 5.356 -6.117 -8.255 1.00 0.52 H new ATOM 0 HG23 VAL A 34 3.994 -7.132 -7.724 1.00 0.52 H new ATOM 548 N TYR A 35 2.986 -2.074 -7.220 1.00 0.28 N ATOM 549 CA TYR A 35 2.307 -0.834 -7.517 1.00 0.26 C ATOM 550 C TYR A 35 2.844 -0.332 -8.852 1.00 0.26 C ATOM 551 O TYR A 35 3.928 -0.714 -9.282 1.00 0.30 O ATOM 552 CB TYR A 35 2.581 0.155 -6.376 1.00 0.29 C ATOM 553 CG TYR A 35 2.142 1.578 -6.641 1.00 0.35 C ATOM 554 CD1 TYR A 35 0.774 1.884 -6.772 1.00 0.43 C ATOM 555 CD2 TYR A 35 3.111 2.560 -6.917 1.00 0.39 C ATOM 556 CE1 TYR A 35 0.386 3.121 -7.314 1.00 0.55 C ATOM 557 CE2 TYR A 35 2.712 3.818 -7.389 1.00 0.55 C ATOM 558 CZ TYR A 35 1.364 4.052 -7.682 1.00 0.63 C ATOM 559 OH TYR A 35 1.025 5.157 -8.394 1.00 0.88 O ATOM 0 H TYR A 35 3.950 -1.936 -6.915 1.00 0.28 H new ATOM 0 HA TYR A 35 1.227 -0.959 -7.596 1.00 0.26 H new ATOM 0 HB2 TYR A 35 2.078 -0.203 -5.477 1.00 0.29 H new ATOM 0 HB3 TYR A 35 3.650 0.154 -6.164 1.00 0.29 H new ATOM 0 HD1 TYR A 35 0.026 1.171 -6.457 1.00 0.43 H new ATOM 0 HD2 TYR A 35 4.159 2.345 -6.766 1.00 0.39 H new ATOM 0 HE1 TYR A 35 -0.661 3.352 -7.446 1.00 0.55 H new ATOM 0 HE2 TYR A 35 3.441 4.603 -7.526 1.00 0.55 H new ATOM 0 HH TYR A 35 0.282 4.943 -8.996 1.00 0.88 H new ATOM 569 N GLY A 36 2.056 0.505 -9.511 1.00 0.36 N ATOM 570 CA GLY A 36 2.338 1.065 -10.812 1.00 0.43 C ATOM 571 C GLY A 36 3.442 2.117 -10.784 1.00 0.42 C ATOM 572 O GLY A 36 4.618 1.787 -10.866 1.00 0.71 O ATOM 0 H GLY A 36 1.164 0.822 -9.131 1.00 0.36 H new ATOM 0 HA2 GLY A 36 2.626 0.263 -11.492 1.00 0.43 H new ATOM 0 HA3 GLY A 36 1.429 1.512 -11.213 1.00 0.43 H new ATOM 576 N GLY A 37 3.057 3.395 -10.716 1.00 0.49 N ATOM 577 CA GLY A 37 3.992 4.513 -10.767 1.00 0.64 C ATOM 578 C GLY A 37 3.315 5.786 -11.271 1.00 0.99 C ATOM 579 O GLY A 37 3.879 6.507 -12.086 1.00 2.19 O ATOM 0 H GLY A 37 2.082 3.680 -10.624 1.00 0.49 H new ATOM 0 HA2 GLY A 37 4.406 4.688 -9.774 1.00 0.64 H new ATOM 0 HA3 GLY A 37 4.827 4.261 -11.420 1.00 0.64 H new ATOM 583 N CYS A 38 2.099 6.053 -10.786 1.00 0.69 N ATOM 584 CA CYS A 38 1.253 7.180 -11.149 1.00 0.73 C ATOM 585 C CYS A 38 -0.119 7.020 -10.486 1.00 0.73 C ATOM 586 O CYS A 38 -0.595 5.903 -10.289 1.00 0.70 O ATOM 587 CB CYS A 38 1.118 7.383 -12.669 1.00 0.87 C ATOM 588 SG CYS A 38 0.831 5.987 -13.805 1.00 1.16 S ATOM 0 H CYS A 38 1.659 5.451 -10.090 1.00 0.69 H new ATOM 0 HA CYS A 38 1.739 8.083 -10.780 1.00 0.73 H new ATOM 0 HB2 CYS A 38 0.299 8.086 -12.821 1.00 0.87 H new ATOM 0 HB3 CYS A 38 2.030 7.878 -13.003 1.00 0.87 H new ATOM 593 N ARG A 39 -0.742 8.134 -10.083 1.00 0.83 N ATOM 594 CA ARG A 39 -2.015 8.142 -9.358 1.00 0.84 C ATOM 595 C ARG A 39 -2.002 7.162 -8.167 1.00 0.78 C ATOM 596 O ARG A 39 -2.957 6.407 -7.956 1.00 0.82 O ATOM 597 CB ARG A 39 -3.188 7.863 -10.317 1.00 0.91 C ATOM 598 CG ARG A 39 -3.656 9.053 -11.168 1.00 1.30 C ATOM 599 CD ARG A 39 -2.650 9.559 -12.207 1.00 1.78 C ATOM 600 NE ARG A 39 -1.857 10.693 -11.698 1.00 2.98 N ATOM 601 CZ ARG A 39 -1.124 11.517 -12.468 1.00 4.17 C ATOM 602 NH1 ARG A 39 -0.948 11.232 -13.763 1.00 4.08 N ATOM 603 NH2 ARG A 39 -0.578 12.619 -11.941 1.00 6.00 N ATOM 0 H ARG A 39 -0.369 9.068 -10.255 1.00 0.83 H new ATOM 0 HA ARG A 39 -2.156 9.139 -8.939 1.00 0.84 H new ATOM 0 HB2 ARG A 39 -2.899 7.053 -10.987 1.00 0.91 H new ATOM 0 HB3 ARG A 39 -4.034 7.505 -9.731 1.00 0.91 H new ATOM 0 HG2 ARG A 39 -4.573 8.769 -11.684 1.00 1.30 H new ATOM 0 HG3 ARG A 39 -3.908 9.877 -10.501 1.00 1.30 H new ATOM 0 HD2 ARG A 39 -1.981 8.746 -12.490 1.00 1.78 H new ATOM 0 HD3 ARG A 39 -3.181 9.863 -13.109 1.00 1.78 H new ATOM 0 HE ARG A 39 -1.865 10.864 -10.693 1.00 2.98 H new ATOM 0 HH11 ARG A 39 -1.369 10.393 -14.162 1.00 4.08 H new ATOM 0 HH12 ARG A 39 -0.393 11.854 -14.351 1.00 4.08 H new ATOM 0 HH21 ARG A 39 -0.717 12.835 -10.954 1.00 6.00 H new ATOM 0 HH22 ARG A 39 -0.022 13.243 -12.526 1.00 6.00 H new ATOM 617 N ALA A 40 -0.924 7.193 -7.377 1.00 0.74 N ATOM 618 CA ALA A 40 -0.795 6.428 -6.145 1.00 0.69 C ATOM 619 C ALA A 40 -1.900 6.785 -5.146 1.00 0.65 C ATOM 620 O ALA A 40 -2.591 7.790 -5.309 1.00 1.04 O ATOM 621 CB ALA A 40 0.591 6.673 -5.534 1.00 0.70 C ATOM 0 H ALA A 40 -0.104 7.763 -7.585 1.00 0.74 H new ATOM 0 HA ALA A 40 -0.903 5.369 -6.380 1.00 0.69 H new ATOM 0 HB1 ALA A 40 0.688 6.101 -4.612 1.00 0.70 H new ATOM 0 HB2 ALA A 40 1.360 6.358 -6.239 1.00 0.70 H new ATOM 0 HB3 ALA A 40 0.710 7.734 -5.317 1.00 0.70 H new ATOM 627 N LYS A 41 -2.068 5.951 -4.117 1.00 0.37 N ATOM 628 CA LYS A 41 -2.940 6.218 -2.984 1.00 0.38 C ATOM 629 C LYS A 41 -2.123 6.264 -1.694 1.00 0.36 C ATOM 630 O LYS A 41 -0.900 6.149 -1.711 1.00 0.45 O ATOM 631 CB LYS A 41 -4.082 5.188 -2.929 1.00 0.52 C ATOM 632 CG LYS A 41 -5.311 5.667 -3.688 1.00 1.21 C ATOM 633 CD LYS A 41 -5.159 5.310 -5.154 1.00 1.03 C ATOM 634 CE LYS A 41 -5.796 6.413 -5.995 1.00 1.72 C ATOM 635 NZ LYS A 41 -5.596 6.175 -7.436 1.00 2.72 N ATOM 0 H LYS A 41 -1.588 5.053 -4.052 1.00 0.37 H new ATOM 0 HA LYS A 41 -3.406 7.196 -3.104 1.00 0.38 H new ATOM 0 HB2 LYS A 41 -3.740 4.243 -3.350 1.00 0.52 H new ATOM 0 HB3 LYS A 41 -4.348 4.996 -1.890 1.00 0.52 H new ATOM 0 HG2 LYS A 41 -6.209 5.204 -3.279 1.00 1.21 H new ATOM 0 HG3 LYS A 41 -5.427 6.745 -3.573 1.00 1.21 H new ATOM 0 HD2 LYS A 41 -4.105 5.201 -5.409 1.00 1.03 H new ATOM 0 HD3 LYS A 41 -5.637 4.353 -5.361 1.00 1.03 H new ATOM 0 HE2 LYS A 41 -6.863 6.467 -5.778 1.00 1.72 H new ATOM 0 HE3 LYS A 41 -5.366 7.376 -5.721 1.00 1.72 H new ATOM 0 HZ1 LYS A 41 -6.385 6.592 -7.970 1.00 2.72 H new ATOM 0 HZ2 LYS A 41 -4.703 6.613 -7.739 1.00 2.72 H new ATOM 0 HZ3 LYS A 41 -5.559 5.152 -7.617 1.00 2.72 H new ATOM 649 N ARG A 42 -2.823 6.505 -0.587 1.00 0.38 N ATOM 650 CA ARG A 42 -2.238 6.879 0.693 1.00 0.42 C ATOM 651 C ARG A 42 -1.707 5.643 1.423 1.00 0.47 C ATOM 652 O ARG A 42 -0.711 5.712 2.141 1.00 0.56 O ATOM 653 CB ARG A 42 -3.296 7.623 1.524 1.00 0.51 C ATOM 654 CG ARG A 42 -3.729 8.933 0.846 1.00 0.59 C ATOM 655 CD ARG A 42 -4.970 9.553 1.501 1.00 1.11 C ATOM 656 NE ARG A 42 -4.699 10.007 2.874 1.00 2.00 N ATOM 657 CZ ARG A 42 -5.530 10.774 3.602 1.00 2.80 C ATOM 658 NH1 ARG A 42 -6.744 11.078 3.129 1.00 2.85 N ATOM 659 NH2 ARG A 42 -5.144 11.234 4.797 1.00 4.48 N ATOM 0 H ARG A 42 -3.841 6.443 -0.558 1.00 0.38 H new ATOM 0 HA ARG A 42 -1.388 7.543 0.535 1.00 0.42 H new ATOM 0 HB2 ARG A 42 -4.166 6.981 1.666 1.00 0.51 H new ATOM 0 HB3 ARG A 42 -2.895 7.840 2.514 1.00 0.51 H new ATOM 0 HG2 ARG A 42 -2.907 9.647 0.885 1.00 0.59 H new ATOM 0 HG3 ARG A 42 -3.935 8.742 -0.207 1.00 0.59 H new ATOM 0 HD2 ARG A 42 -5.314 10.396 0.901 1.00 1.11 H new ATOM 0 HD3 ARG A 42 -5.777 8.821 1.514 1.00 1.11 H new ATOM 0 HE ARG A 42 -3.820 9.720 3.304 1.00 2.00 H new ATOM 0 HH11 ARG A 42 -7.038 10.728 2.217 1.00 2.85 H new ATOM 0 HH12 ARG A 42 -7.375 11.660 3.680 1.00 2.85 H new ATOM 0 HH21 ARG A 42 -4.218 11.003 5.158 1.00 4.48 H new ATOM 0 HH22 ARG A 42 -5.775 11.816 5.348 1.00 4.48 H new ATOM 673 N ASN A 43 -2.361 4.498 1.227 1.00 0.51 N ATOM 674 CA ASN A 43 -1.999 3.228 1.842 1.00 0.64 C ATOM 675 C ASN A 43 -0.830 2.600 1.072 1.00 0.68 C ATOM 676 O ASN A 43 -0.946 1.478 0.589 1.00 0.87 O ATOM 677 CB ASN A 43 -3.262 2.357 1.793 1.00 0.72 C ATOM 678 CG ASN A 43 -3.206 1.091 2.645 1.00 1.01 C ATOM 679 OD1 ASN A 43 -2.301 0.916 3.456 1.00 1.93 O ATOM 680 ND2 ASN A 43 -4.181 0.197 2.504 1.00 0.49 N ATOM 0 H ASN A 43 -3.178 4.430 0.620 1.00 0.51 H new ATOM 0 HA ASN A 43 -1.665 3.341 2.873 1.00 0.64 H new ATOM 0 HB2 ASN A 43 -4.112 2.958 2.117 1.00 0.72 H new ATOM 0 HB3 ASN A 43 -3.449 2.072 0.758 1.00 0.72 H new ATOM 0 HD21 ASN A 43 -4.184 -0.649 3.074 1.00 0.49 H new ATOM 0 HD22 ASN A 43 -4.926 0.357 1.826 1.00 0.49 H new ATOM 687 N ASN A 44 0.269 3.350 0.897 1.00 0.52 N ATOM 688 CA ASN A 44 1.343 3.011 -0.040 1.00 0.43 C ATOM 689 C ASN A 44 2.717 3.278 0.578 1.00 0.44 C ATOM 690 O ASN A 44 3.299 4.351 0.394 1.00 0.69 O ATOM 691 CB ASN A 44 1.163 3.754 -1.372 1.00 0.41 C ATOM 692 CG ASN A 44 2.155 3.265 -2.427 1.00 1.37 C ATOM 693 OD1 ASN A 44 3.135 2.599 -2.116 1.00 2.87 O ATOM 694 ND2 ASN A 44 1.927 3.572 -3.701 1.00 1.04 N ATOM 0 H ASN A 44 0.435 4.217 1.409 1.00 0.52 H new ATOM 0 HA ASN A 44 1.286 1.943 -0.251 1.00 0.43 H new ATOM 0 HB2 ASN A 44 0.145 3.611 -1.735 1.00 0.41 H new ATOM 0 HB3 ASN A 44 1.297 4.824 -1.214 1.00 0.41 H new ATOM 0 HD21 ASN A 44 2.570 3.253 -4.426 1.00 1.04 H new ATOM 0 HD22 ASN A 44 1.109 4.127 -3.953 1.00 1.04 H new ATOM 701 N PHE A 45 3.260 2.276 1.265 1.00 0.31 N ATOM 702 CA PHE A 45 4.467 2.375 2.081 1.00 0.32 C ATOM 703 C PHE A 45 5.616 1.617 1.436 1.00 0.35 C ATOM 704 O PHE A 45 5.414 0.985 0.396 1.00 0.39 O ATOM 705 CB PHE A 45 4.162 1.783 3.449 1.00 0.29 C ATOM 706 CG PHE A 45 2.883 2.331 4.029 1.00 0.30 C ATOM 707 CD1 PHE A 45 2.838 3.647 4.519 1.00 0.36 C ATOM 708 CD2 PHE A 45 1.711 1.561 3.970 1.00 0.33 C ATOM 709 CE1 PHE A 45 1.617 4.181 4.961 1.00 0.37 C ATOM 710 CE2 PHE A 45 0.525 2.050 4.533 1.00 0.37 C ATOM 711 CZ PHE A 45 0.466 3.371 5.002 1.00 0.35 C ATOM 0 H PHE A 45 2.857 1.339 1.269 1.00 0.31 H new ATOM 0 HA PHE A 45 4.763 3.420 2.173 1.00 0.32 H new ATOM 0 HB2 PHE A 45 4.087 0.699 3.366 1.00 0.29 H new ATOM 0 HB3 PHE A 45 4.988 1.995 4.128 1.00 0.29 H new ATOM 0 HD1 PHE A 45 3.737 4.244 4.555 1.00 0.36 H new ATOM 0 HD2 PHE A 45 1.723 0.593 3.491 1.00 0.33 H new ATOM 0 HE1 PHE A 45 1.561 5.214 5.270 1.00 0.37 H new ATOM 0 HE2 PHE A 45 -0.343 1.411 4.606 1.00 0.37 H new ATOM 0 HZ PHE A 45 -0.460 3.766 5.394 1.00 0.35 H new ATOM 721 N LYS A 46 6.809 1.698 2.033 1.00 0.45 N ATOM 722 CA LYS A 46 8.014 1.070 1.528 1.00 0.54 C ATOM 723 C LYS A 46 8.537 -0.007 2.493 1.00 0.55 C ATOM 724 O LYS A 46 9.312 -0.859 2.067 1.00 0.67 O ATOM 725 CB LYS A 46 9.019 2.189 1.220 1.00 0.56 C ATOM 726 CG LYS A 46 10.469 1.720 1.289 1.00 2.79 C ATOM 727 CD LYS A 46 11.411 2.772 0.695 1.00 2.74 C ATOM 728 CE LYS A 46 12.879 2.476 1.051 1.00 4.52 C ATOM 729 NZ LYS A 46 13.461 3.518 1.922 1.00 5.01 N ATOM 0 H LYS A 46 6.957 2.215 2.899 1.00 0.45 H new ATOM 0 HA LYS A 46 7.820 0.521 0.606 1.00 0.54 H new ATOM 0 HB2 LYS A 46 8.818 2.587 0.225 1.00 0.56 H new ATOM 0 HB3 LYS A 46 8.873 3.006 1.926 1.00 0.56 H new ATOM 0 HG2 LYS A 46 10.743 1.524 2.326 1.00 2.79 H new ATOM 0 HG3 LYS A 46 10.578 0.781 0.747 1.00 2.79 H new ATOM 0 HD2 LYS A 46 11.295 2.796 -0.389 1.00 2.74 H new ATOM 0 HD3 LYS A 46 11.137 3.759 1.067 1.00 2.74 H new ATOM 0 HE2 LYS A 46 12.942 1.509 1.551 1.00 4.52 H new ATOM 0 HE3 LYS A 46 13.465 2.400 0.135 1.00 4.52 H new ATOM 0 HZ1 LYS A 46 14.450 3.278 2.137 1.00 5.01 H new ATOM 0 HZ2 LYS A 46 13.425 4.437 1.436 1.00 5.01 H new ATOM 0 HZ3 LYS A 46 12.918 3.573 2.807 1.00 5.01 H new ATOM 743 N SER A 47 8.144 0.000 3.771 1.00 0.55 N ATOM 744 CA SER A 47 8.429 -1.112 4.671 1.00 0.56 C ATOM 745 C SER A 47 7.163 -1.466 5.448 1.00 0.44 C ATOM 746 O SER A 47 6.229 -0.665 5.551 1.00 0.44 O ATOM 747 CB SER A 47 9.578 -0.751 5.623 1.00 0.70 C ATOM 748 OG SER A 47 9.086 0.136 6.596 1.00 0.84 O ATOM 0 H SER A 47 7.627 0.767 4.202 1.00 0.55 H new ATOM 0 HA SER A 47 8.742 -1.980 4.091 1.00 0.56 H new ATOM 0 HB2 SER A 47 9.976 -1.649 6.095 1.00 0.70 H new ATOM 0 HB3 SER A 47 10.398 -0.292 5.071 1.00 0.70 H new ATOM 0 HG SER A 47 9.836 0.537 7.082 1.00 0.84 H new ATOM 754 N ALA A 48 7.140 -2.672 6.016 1.00 0.43 N ATOM 755 CA ALA A 48 6.040 -3.088 6.861 1.00 0.46 C ATOM 756 C ALA A 48 5.990 -2.236 8.129 1.00 0.60 C ATOM 757 O ALA A 48 4.914 -1.854 8.581 1.00 0.69 O ATOM 758 CB ALA A 48 6.153 -4.576 7.191 1.00 0.49 C ATOM 0 H ALA A 48 7.874 -3.371 5.901 1.00 0.43 H new ATOM 0 HA ALA A 48 5.105 -2.937 6.322 1.00 0.46 H new ATOM 0 HB1 ALA A 48 5.319 -4.872 7.827 1.00 0.49 H new ATOM 0 HB2 ALA A 48 6.130 -5.156 6.268 1.00 0.49 H new ATOM 0 HB3 ALA A 48 7.091 -4.763 7.714 1.00 0.49 H new ATOM 764 N GLU A 49 7.151 -1.935 8.713 1.00 0.76 N ATOM 765 CA GLU A 49 7.210 -1.147 9.928 1.00 1.06 C ATOM 766 C GLU A 49 6.792 0.310 9.673 1.00 0.75 C ATOM 767 O GLU A 49 6.046 0.863 10.472 1.00 0.65 O ATOM 768 CB GLU A 49 8.544 -1.379 10.655 1.00 1.79 C ATOM 769 CG GLU A 49 9.833 -1.115 9.855 1.00 1.59 C ATOM 770 CD GLU A 49 10.195 0.352 9.783 1.00 1.92 C ATOM 771 OE1 GLU A 49 10.179 0.976 10.863 1.00 2.83 O ATOM 772 OE2 GLU A 49 10.498 0.820 8.669 1.00 3.07 O ATOM 0 H GLU A 49 8.060 -2.229 8.357 1.00 0.76 H new ATOM 0 HA GLU A 49 6.462 -1.488 10.644 1.00 1.06 H new ATOM 0 HB2 GLU A 49 8.561 -0.746 11.542 1.00 1.79 H new ATOM 0 HB3 GLU A 49 8.566 -2.413 11.001 1.00 1.79 H new ATOM 0 HG2 GLU A 49 10.656 -1.665 10.312 1.00 1.59 H new ATOM 0 HG3 GLU A 49 9.712 -1.504 8.844 1.00 1.59 H new ATOM 779 N ASP A 50 7.184 0.908 8.542 1.00 0.73 N ATOM 780 CA ASP A 50 6.705 2.218 8.078 1.00 0.64 C ATOM 781 C ASP A 50 5.177 2.223 8.027 1.00 0.48 C ATOM 782 O ASP A 50 4.497 3.017 8.683 1.00 0.50 O ATOM 783 CB ASP A 50 7.322 2.460 6.687 1.00 0.92 C ATOM 784 CG ASP A 50 6.715 3.589 5.873 1.00 1.59 C ATOM 785 OD1 ASP A 50 6.234 4.556 6.496 1.00 2.23 O ATOM 786 OD2 ASP A 50 6.752 3.444 4.626 1.00 2.95 O ATOM 0 H ASP A 50 7.860 0.484 7.907 1.00 0.73 H new ATOM 0 HA ASP A 50 7.004 3.017 8.756 1.00 0.64 H new ATOM 0 HB2 ASP A 50 8.385 2.662 6.814 1.00 0.92 H new ATOM 0 HB3 ASP A 50 7.240 1.539 6.110 1.00 0.92 H new ATOM 791 N CYS A 51 4.641 1.266 7.271 1.00 0.38 N ATOM 792 CA CYS A 51 3.211 1.031 7.166 1.00 0.26 C ATOM 793 C CYS A 51 2.534 0.952 8.535 1.00 0.31 C ATOM 794 O CYS A 51 1.583 1.688 8.803 1.00 0.33 O ATOM 795 CB CYS A 51 2.990 -0.231 6.340 1.00 0.26 C ATOM 796 SG CYS A 51 1.302 -0.845 6.304 1.00 0.40 S ATOM 0 H CYS A 51 5.200 0.625 6.708 1.00 0.38 H new ATOM 0 HA CYS A 51 2.743 1.878 6.664 1.00 0.26 H new ATOM 0 HB2 CYS A 51 3.309 -0.035 5.316 1.00 0.26 H new ATOM 0 HB3 CYS A 51 3.636 -1.017 6.730 1.00 0.26 H new ATOM 801 N MET A 52 3.033 0.084 9.418 1.00 0.42 N ATOM 802 CA MET A 52 2.509 -0.049 10.765 1.00 0.55 C ATOM 803 C MET A 52 2.585 1.278 11.524 1.00 0.59 C ATOM 804 O MET A 52 1.609 1.646 12.169 1.00 0.69 O ATOM 805 CB MET A 52 3.238 -1.166 11.522 1.00 0.65 C ATOM 806 CG MET A 52 2.851 -2.582 11.065 1.00 1.04 C ATOM 807 SD MET A 52 1.105 -3.068 11.208 1.00 2.34 S ATOM 808 CE MET A 52 0.858 -3.039 12.999 1.00 2.49 C ATOM 0 H MET A 52 3.811 -0.543 9.212 1.00 0.42 H new ATOM 0 HA MET A 52 1.456 -0.323 10.692 1.00 0.55 H new ATOM 0 HB2 MET A 52 4.313 -1.035 11.397 1.00 0.65 H new ATOM 0 HB3 MET A 52 3.027 -1.068 12.587 1.00 0.65 H new ATOM 0 HG2 MET A 52 3.145 -2.689 10.021 1.00 1.04 H new ATOM 0 HG3 MET A 52 3.445 -3.294 11.638 1.00 1.04 H new ATOM 0 HE1 MET A 52 -0.170 -3.317 13.229 1.00 2.49 H new ATOM 0 HE2 MET A 52 1.540 -3.746 13.472 1.00 2.49 H new ATOM 0 HE3 MET A 52 1.056 -2.036 13.377 1.00 2.49 H new ATOM 818 N ARG A 53 3.705 2.005 11.462 1.00 0.59 N ATOM 819 CA ARG A 53 3.837 3.302 12.125 1.00 0.67 C ATOM 820 C ARG A 53 2.728 4.251 11.672 1.00 0.67 C ATOM 821 O ARG A 53 2.097 4.894 12.507 1.00 0.89 O ATOM 822 CB ARG A 53 5.217 3.927 11.863 1.00 0.71 C ATOM 823 CG ARG A 53 6.343 3.203 12.615 1.00 1.46 C ATOM 824 CD ARG A 53 7.723 3.665 12.111 1.00 1.85 C ATOM 825 NE ARG A 53 8.771 2.650 12.304 1.00 2.52 N ATOM 826 CZ ARG A 53 9.342 2.252 13.449 1.00 3.45 C ATOM 827 NH1 ARG A 53 8.960 2.772 14.616 1.00 3.65 N ATOM 828 NH2 ARG A 53 10.307 1.333 13.412 1.00 4.54 N ATOM 0 H ARG A 53 4.539 1.712 10.954 1.00 0.59 H new ATOM 0 HA ARG A 53 3.742 3.138 13.198 1.00 0.67 H new ATOM 0 HB2 ARG A 53 5.426 3.904 10.793 1.00 0.71 H new ATOM 0 HB3 ARG A 53 5.200 4.975 12.162 1.00 0.71 H new ATOM 0 HG2 ARG A 53 6.257 3.399 13.684 1.00 1.46 H new ATOM 0 HG3 ARG A 53 6.243 2.126 12.479 1.00 1.46 H new ATOM 0 HD2 ARG A 53 7.654 3.912 11.052 1.00 1.85 H new ATOM 0 HD3 ARG A 53 8.008 4.578 12.633 1.00 1.85 H new ATOM 0 HE ARG A 53 9.106 2.190 11.457 1.00 2.52 H new ATOM 0 HH11 ARG A 53 8.226 3.480 14.643 1.00 3.65 H new ATOM 0 HH12 ARG A 53 9.401 2.462 15.482 1.00 3.65 H new ATOM 0 HH21 ARG A 53 10.603 0.940 12.518 1.00 4.54 H new ATOM 0 HH22 ARG A 53 10.749 1.022 14.277 1.00 4.54 H new ATOM 842 N THR A 54 2.488 4.353 10.363 1.00 0.44 N ATOM 843 CA THR A 54 1.434 5.233 9.871 1.00 0.41 C ATOM 844 C THR A 54 0.057 4.737 10.317 1.00 0.49 C ATOM 845 O THR A 54 -0.764 5.508 10.814 1.00 0.57 O ATOM 846 CB THR A 54 1.530 5.369 8.345 1.00 0.43 C ATOM 847 OG1 THR A 54 2.737 6.031 8.020 1.00 0.48 O ATOM 848 CG2 THR A 54 0.317 6.143 7.792 1.00 0.45 C ATOM 0 H THR A 54 2.999 3.847 9.640 1.00 0.44 H new ATOM 0 HA THR A 54 1.570 6.225 10.303 1.00 0.41 H new ATOM 0 HB THR A 54 1.526 4.379 7.889 1.00 0.43 H new ATOM 0 HG1 THR A 54 2.809 6.121 7.047 1.00 0.48 H new ATOM 0 HG21 THR A 54 0.403 6.229 6.709 1.00 0.45 H new ATOM 0 HG22 THR A 54 -0.600 5.609 8.042 1.00 0.45 H new ATOM 0 HG23 THR A 54 0.289 7.139 8.234 1.00 0.45 H new ATOM 856 N CYS A 55 -0.231 3.462 10.063 1.00 0.58 N ATOM 857 CA CYS A 55 -1.569 2.923 10.226 1.00 0.69 C ATOM 858 C CYS A 55 -1.829 2.580 11.687 1.00 0.96 C ATOM 859 O CYS A 55 -2.721 3.156 12.308 1.00 1.82 O ATOM 860 CB CYS A 55 -1.752 1.699 9.322 1.00 0.96 C ATOM 861 SG CYS A 55 -1.652 2.024 7.543 1.00 2.58 S ATOM 0 H CYS A 55 0.456 2.781 9.740 1.00 0.58 H new ATOM 0 HA CYS A 55 -2.298 3.677 9.929 1.00 0.69 H new ATOM 0 HB2 CYS A 55 -0.994 0.960 9.582 1.00 0.96 H new ATOM 0 HB3 CYS A 55 -2.722 1.251 9.538 1.00 0.96 H new ATOM 866 N GLY A 56 -1.057 1.627 12.211 1.00 0.83 N ATOM 867 CA GLY A 56 -1.157 1.082 13.552 1.00 1.26 C ATOM 868 C GLY A 56 -2.599 0.902 14.018 1.00 2.16 C ATOM 869 O GLY A 56 -3.400 0.247 13.349 1.00 3.75 O ATOM 0 H GLY A 56 -0.305 1.195 11.675 1.00 0.83 H new ATOM 0 HA2 GLY A 56 -0.648 0.119 13.585 1.00 1.26 H new ATOM 0 HA3 GLY A 56 -0.637 1.742 14.246 1.00 1.26 H new ATOM 873 N GLY A 57 -2.910 1.482 15.178 1.00 2.12 N ATOM 874 CA GLY A 57 -4.150 1.277 15.907 1.00 3.13 C ATOM 875 C GLY A 57 -3.809 1.190 17.388 1.00 3.61 C ATOM 876 O GLY A 57 -3.783 0.104 17.959 1.00 4.16 O ATOM 0 H GLY A 57 -2.278 2.130 15.648 1.00 2.12 H new ATOM 0 HA2 GLY A 57 -4.842 2.098 15.722 1.00 3.13 H new ATOM 0 HA3 GLY A 57 -4.643 0.363 15.574 1.00 3.13 H new ATOM 880 N ALA A 58 -3.513 2.343 17.985 1.00 4.70 N ATOM 881 CA ALA A 58 -3.235 2.532 19.392 1.00 6.08 C ATOM 882 C ALA A 58 -3.608 3.986 19.677 1.00 7.30 C ATOM 883 O ALA A 58 -3.847 4.706 18.701 1.00 7.57 O ATOM 884 CB ALA A 58 -1.752 2.267 19.674 1.00 6.76 C ATOM 0 H ALA A 58 -3.460 3.217 17.461 1.00 4.70 H new ATOM 0 HA ALA A 58 -3.796 1.847 20.028 1.00 6.08 H new ATOM 0 HB1 ALA A 58 -1.552 2.412 20.736 1.00 6.76 H new ATOM 0 HB2 ALA A 58 -1.506 1.243 19.395 1.00 6.76 H new ATOM 0 HB3 ALA A 58 -1.142 2.958 19.092 1.00 6.76 H new TER 890 ALA A 58