USER MOD reduce.3.24.130724 H: found=0, std=0, add=412, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 412 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= 1.67 K(o=1.9,f=-9.3!) USER MOD Set 1.2: A 31 GLN : amide:sc= 0.192 K(o=1.9,f=-9.3!) USER MOD Single : A 10 TYR OH : rot 180:sc= -0.0119 USER MOD Single : A 11 THR OG1 : rot -88:sc= 0.227 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 USER MOD Single : A 35 TYR OH : rot 166:sc= -0.389 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 ASN : amide:sc= 0.8 K(o=0.8,f=-6.2!) USER MOD Single : A 44 ASN : amide:sc= -1.29 K(o=-1.3,f=-7.9!) USER MOD Single : A 46 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0454) USER MOD Single : A 47 SER OG : rot -170:sc= -0.146 USER MOD Single : A 52 MET CE :methyl 156:sc= -0.0016 (180deg=-0.251) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 25 N PRO A 2 -6.084 5.368 10.524 1.00 1.10 N ATOM 26 CA PRO A 2 -6.916 5.954 9.489 1.00 0.98 C ATOM 27 C PRO A 2 -7.824 4.910 8.841 1.00 0.84 C ATOM 28 O PRO A 2 -7.630 3.704 8.992 1.00 0.86 O ATOM 29 CB PRO A 2 -5.963 6.533 8.442 1.00 0.92 C ATOM 30 CG PRO A 2 -4.622 5.839 8.683 1.00 0.98 C ATOM 31 CD PRO A 2 -4.723 5.182 10.060 1.00 1.10 C ATOM 0 HA PRO A 2 -7.565 6.718 9.916 1.00 0.98 H new ATOM 0 HB2 PRO A 2 -6.327 6.344 7.432 1.00 0.92 H new ATOM 0 HB3 PRO A 2 -5.871 7.614 8.550 1.00 0.92 H new ATOM 0 HG2 PRO A 2 -4.424 5.096 7.911 1.00 0.98 H new ATOM 0 HG3 PRO A 2 -3.802 6.556 8.653 1.00 0.98 H new ATOM 0 HD2 PRO A 2 -4.479 4.121 9.999 1.00 1.10 H new ATOM 0 HD3 PRO A 2 -4.014 5.633 10.755 1.00 1.10 H new ATOM 39 N ASP A 3 -8.778 5.419 8.067 1.00 0.85 N ATOM 40 CA ASP A 3 -9.682 4.714 7.189 1.00 0.76 C ATOM 41 C ASP A 3 -8.976 4.339 5.890 1.00 0.63 C ATOM 42 O ASP A 3 -9.158 3.233 5.384 1.00 0.57 O ATOM 43 CB ASP A 3 -10.902 5.613 6.913 1.00 0.90 C ATOM 44 CG ASP A 3 -10.557 7.014 6.396 1.00 2.71 C ATOM 45 OD1 ASP A 3 -9.348 7.354 6.395 1.00 4.27 O ATOM 46 OD2 ASP A 3 -11.514 7.736 6.051 1.00 3.45 O ATOM 0 H ASP A 3 -8.946 6.425 8.043 1.00 0.85 H new ATOM 0 HA ASP A 3 -10.014 3.790 7.662 1.00 0.76 H new ATOM 0 HB2 ASP A 3 -11.544 5.119 6.184 1.00 0.90 H new ATOM 0 HB3 ASP A 3 -11.480 5.711 7.832 1.00 0.90 H new ATOM 51 N PHE A 4 -8.135 5.228 5.357 1.00 0.63 N ATOM 52 CA PHE A 4 -7.459 4.935 4.102 1.00 0.58 C ATOM 53 C PHE A 4 -6.668 3.643 4.221 1.00 0.51 C ATOM 54 O PHE A 4 -6.462 2.954 3.233 1.00 0.53 O ATOM 55 CB PHE A 4 -6.535 6.056 3.629 1.00 0.67 C ATOM 56 CG PHE A 4 -5.210 6.151 4.363 1.00 0.72 C ATOM 57 CD1 PHE A 4 -4.149 5.271 4.085 1.00 0.77 C ATOM 58 CD2 PHE A 4 -5.004 7.191 5.286 1.00 0.90 C ATOM 59 CE1 PHE A 4 -3.005 5.258 4.896 1.00 0.96 C ATOM 60 CE2 PHE A 4 -3.801 7.265 6.010 1.00 1.08 C ATOM 61 CZ PHE A 4 -2.846 6.242 5.884 1.00 1.11 C ATOM 0 H PHE A 4 -7.912 6.135 5.767 1.00 0.63 H new ATOM 0 HA PHE A 4 -8.244 4.834 3.352 1.00 0.58 H new ATOM 0 HB2 PHE A 4 -6.335 5.917 2.567 1.00 0.67 H new ATOM 0 HB3 PHE A 4 -7.059 7.006 3.733 1.00 0.67 H new ATOM 0 HD1 PHE A 4 -4.216 4.600 3.241 1.00 0.77 H new ATOM 0 HD2 PHE A 4 -5.772 7.935 5.439 1.00 0.90 H new ATOM 0 HE1 PHE A 4 -2.252 4.496 4.761 1.00 0.96 H new ATOM 0 HE2 PHE A 4 -3.612 8.106 6.661 1.00 1.08 H new ATOM 0 HZ PHE A 4 -1.993 6.213 6.545 1.00 1.11 H new ATOM 71 N CYS A 5 -6.193 3.308 5.423 1.00 0.60 N ATOM 72 CA CYS A 5 -5.405 2.103 5.604 1.00 0.71 C ATOM 73 C CYS A 5 -6.162 0.857 5.131 1.00 0.64 C ATOM 74 O CYS A 5 -5.537 -0.154 4.850 1.00 0.95 O ATOM 75 CB CYS A 5 -4.878 1.990 7.042 1.00 0.99 C ATOM 76 SG CYS A 5 -3.077 1.804 7.064 1.00 1.64 S ATOM 0 H CYS A 5 -6.342 3.852 6.273 1.00 0.60 H new ATOM 0 HA CYS A 5 -4.524 2.174 4.965 1.00 0.71 H new ATOM 0 HB2 CYS A 5 -5.162 2.878 7.607 1.00 0.99 H new ATOM 0 HB3 CYS A 5 -5.341 1.136 7.536 1.00 0.99 H new ATOM 81 N LEU A 6 -7.494 0.913 5.017 1.00 0.43 N ATOM 82 CA LEU A 6 -8.293 -0.194 4.507 1.00 0.43 C ATOM 83 C LEU A 6 -8.490 -0.129 2.974 1.00 0.44 C ATOM 84 O LEU A 6 -9.328 -0.860 2.450 1.00 0.56 O ATOM 85 CB LEU A 6 -9.625 -0.261 5.286 1.00 0.47 C ATOM 86 CG LEU A 6 -9.426 -0.215 6.822 1.00 0.52 C ATOM 87 CD1 LEU A 6 -9.619 1.174 7.433 1.00 0.73 C ATOM 88 CD2 LEU A 6 -10.271 -1.226 7.612 1.00 0.60 C ATOM 0 H LEU A 6 -8.044 1.731 5.278 1.00 0.43 H new ATOM 0 HA LEU A 6 -7.751 -1.125 4.675 1.00 0.43 H new ATOM 0 HB2 LEU A 6 -10.261 0.570 4.982 1.00 0.47 H new ATOM 0 HB3 LEU A 6 -10.151 -1.178 5.020 1.00 0.47 H new ATOM 0 HG LEU A 6 -8.379 -0.502 6.923 1.00 0.52 H new ATOM 0 HD11 LEU A 6 -9.463 1.122 8.511 1.00 0.73 H new ATOM 0 HD12 LEU A 6 -8.901 1.867 6.995 1.00 0.73 H new ATOM 0 HD13 LEU A 6 -10.631 1.524 7.229 1.00 0.73 H new ATOM 0 HD21 LEU A 6 -10.065 -1.119 8.677 1.00 0.60 H new ATOM 0 HD22 LEU A 6 -11.329 -1.039 7.427 1.00 0.60 H new ATOM 0 HD23 LEU A 6 -10.020 -2.238 7.293 1.00 0.60 H new ATOM 100 N GLU A 7 -7.734 0.709 2.244 1.00 0.47 N ATOM 101 CA GLU A 7 -7.871 0.869 0.794 1.00 0.54 C ATOM 102 C GLU A 7 -7.238 -0.307 0.042 1.00 0.47 C ATOM 103 O GLU A 7 -6.229 -0.842 0.505 1.00 0.51 O ATOM 104 CB GLU A 7 -7.185 2.161 0.324 1.00 0.78 C ATOM 105 CG GLU A 7 -7.960 3.426 0.685 1.00 1.41 C ATOM 106 CD GLU A 7 -9.015 3.781 -0.360 1.00 2.55 C ATOM 107 OE1 GLU A 7 -9.792 2.872 -0.723 1.00 3.99 O ATOM 108 OE2 GLU A 7 -8.985 4.941 -0.825 1.00 2.97 O ATOM 0 H GLU A 7 -7.006 1.297 2.651 1.00 0.47 H new ATOM 0 HA GLU A 7 -8.939 0.909 0.578 1.00 0.54 H new ATOM 0 HB2 GLU A 7 -6.190 2.216 0.765 1.00 0.78 H new ATOM 0 HB3 GLU A 7 -7.053 2.121 -0.757 1.00 0.78 H new ATOM 0 HG2 GLU A 7 -8.443 3.289 1.653 1.00 1.41 H new ATOM 0 HG3 GLU A 7 -7.263 4.258 0.791 1.00 1.41 H new ATOM 115 N PRO A 8 -7.771 -0.674 -1.137 1.00 0.52 N ATOM 116 CA PRO A 8 -7.226 -1.748 -1.947 1.00 0.52 C ATOM 117 C PRO A 8 -5.905 -1.329 -2.605 1.00 0.47 C ATOM 118 O PRO A 8 -5.666 -0.139 -2.825 1.00 0.54 O ATOM 119 CB PRO A 8 -8.293 -2.060 -3.002 1.00 0.68 C ATOM 120 CG PRO A 8 -9.146 -0.793 -3.103 1.00 0.67 C ATOM 121 CD PRO A 8 -8.899 -0.033 -1.798 1.00 0.74 C ATOM 0 HA PRO A 8 -6.998 -2.625 -1.341 1.00 0.52 H new ATOM 0 HB2 PRO A 8 -7.837 -2.305 -3.962 1.00 0.68 H new ATOM 0 HB3 PRO A 8 -8.897 -2.918 -2.708 1.00 0.68 H new ATOM 0 HG2 PRO A 8 -8.859 -0.194 -3.967 1.00 0.67 H new ATOM 0 HG3 PRO A 8 -10.201 -1.038 -3.221 1.00 0.67 H new ATOM 0 HD2 PRO A 8 -8.683 1.016 -1.998 1.00 0.74 H new ATOM 0 HD3 PRO A 8 -9.784 -0.060 -1.163 1.00 0.74 H new ATOM 129 N PRO A 9 -5.057 -2.300 -2.977 1.00 0.44 N ATOM 130 CA PRO A 9 -3.875 -2.027 -3.763 1.00 0.53 C ATOM 131 C PRO A 9 -4.292 -1.645 -5.196 1.00 0.57 C ATOM 132 O PRO A 9 -4.454 -2.496 -6.067 1.00 0.66 O ATOM 133 CB PRO A 9 -3.011 -3.289 -3.651 1.00 0.56 C ATOM 134 CG PRO A 9 -3.992 -4.420 -3.339 1.00 0.43 C ATOM 135 CD PRO A 9 -5.217 -3.726 -2.733 1.00 0.44 C ATOM 0 HA PRO A 9 -3.290 -1.176 -3.414 1.00 0.53 H new ATOM 0 HB2 PRO A 9 -2.471 -3.480 -4.579 1.00 0.56 H new ATOM 0 HB3 PRO A 9 -2.265 -3.187 -2.863 1.00 0.56 H new ATOM 0 HG2 PRO A 9 -4.257 -4.973 -4.240 1.00 0.43 H new ATOM 0 HG3 PRO A 9 -3.559 -5.137 -2.641 1.00 0.43 H new ATOM 0 HD2 PRO A 9 -6.135 -4.095 -3.189 1.00 0.44 H new ATOM 0 HD3 PRO A 9 -5.287 -3.930 -1.665 1.00 0.44 H new ATOM 143 N TYR A 10 -4.386 -0.332 -5.438 1.00 0.58 N ATOM 144 CA TYR A 10 -4.512 0.306 -6.749 1.00 0.57 C ATOM 145 C TYR A 10 -3.131 0.466 -7.395 1.00 0.49 C ATOM 146 O TYR A 10 -2.252 1.101 -6.820 1.00 0.56 O ATOM 147 CB TYR A 10 -5.148 1.685 -6.554 1.00 0.62 C ATOM 148 CG TYR A 10 -4.897 2.700 -7.654 1.00 1.25 C ATOM 149 CD1 TYR A 10 -3.724 3.479 -7.629 1.00 1.59 C ATOM 150 CD2 TYR A 10 -5.804 2.847 -8.717 1.00 2.28 C ATOM 151 CE1 TYR A 10 -3.399 4.293 -8.719 1.00 2.55 C ATOM 152 CE2 TYR A 10 -5.563 3.812 -9.711 1.00 3.10 C ATOM 153 CZ TYR A 10 -4.349 4.523 -9.721 1.00 3.15 C ATOM 154 OH TYR A 10 -4.014 5.301 -10.786 1.00 4.12 O ATOM 0 H TYR A 10 -4.375 0.350 -4.680 1.00 0.58 H new ATOM 0 HA TYR A 10 -5.131 -0.310 -7.401 1.00 0.57 H new ATOM 0 HB2 TYR A 10 -6.225 1.554 -6.448 1.00 0.62 H new ATOM 0 HB3 TYR A 10 -4.784 2.101 -5.615 1.00 0.62 H new ATOM 0 HD1 TYR A 10 -3.074 3.448 -6.767 1.00 1.59 H new ATOM 0 HD2 TYR A 10 -6.683 2.221 -8.770 1.00 2.28 H new ATOM 0 HE1 TYR A 10 -2.419 4.742 -8.787 1.00 2.55 H new ATOM 0 HE2 TYR A 10 -6.310 4.007 -10.467 1.00 3.10 H new ATOM 0 HH TYR A 10 -4.778 5.366 -11.397 1.00 4.12 H new ATOM 164 N THR A 11 -2.920 -0.161 -8.561 1.00 0.53 N ATOM 165 CA THR A 11 -1.658 -0.059 -9.295 1.00 0.50 C ATOM 166 C THR A 11 -1.743 1.180 -10.185 1.00 0.58 C ATOM 167 O THR A 11 -0.773 1.920 -10.339 1.00 0.70 O ATOM 168 CB THR A 11 -1.368 -1.385 -10.042 1.00 0.48 C ATOM 169 OG1 THR A 11 -0.765 -2.288 -9.137 1.00 0.63 O ATOM 170 CG2 THR A 11 -0.507 -1.323 -11.308 1.00 0.45 C ATOM 0 H THR A 11 -3.617 -0.749 -9.017 1.00 0.53 H new ATOM 0 HA THR A 11 -0.801 0.075 -8.635 1.00 0.50 H new ATOM 0 HB THR A 11 -2.347 -1.700 -10.404 1.00 0.48 H new ATOM 0 HG1 THR A 11 0.206 -2.154 -9.139 1.00 0.63 H new ATOM 0 HG21 THR A 11 -0.391 -2.326 -11.719 1.00 0.45 H new ATOM 0 HG22 THR A 11 -0.990 -0.682 -12.046 1.00 0.45 H new ATOM 0 HG23 THR A 11 0.474 -0.917 -11.061 1.00 0.45 H new ATOM 178 N GLY A 12 -2.928 1.371 -10.774 1.00 0.71 N ATOM 179 CA GLY A 12 -3.217 2.416 -11.738 1.00 0.95 C ATOM 180 C GLY A 12 -2.968 1.998 -13.182 1.00 0.91 C ATOM 181 O GLY A 12 -2.657 0.841 -13.455 1.00 1.03 O ATOM 0 H GLY A 12 -3.734 0.777 -10.580 1.00 0.71 H new ATOM 0 HA2 GLY A 12 -4.258 2.720 -11.631 1.00 0.95 H new ATOM 0 HA3 GLY A 12 -2.605 3.289 -11.510 1.00 0.95 H new ATOM 185 N PRO A 13 -3.094 2.959 -14.110 1.00 0.92 N ATOM 186 CA PRO A 13 -2.827 2.754 -15.521 1.00 1.00 C ATOM 187 C PRO A 13 -1.317 2.681 -15.797 1.00 1.05 C ATOM 188 O PRO A 13 -0.921 2.524 -16.950 1.00 2.02 O ATOM 189 CB PRO A 13 -3.511 3.930 -16.229 1.00 1.29 C ATOM 190 CG PRO A 13 -3.539 5.054 -15.189 1.00 1.30 C ATOM 191 CD PRO A 13 -3.473 4.339 -13.839 1.00 1.10 C ATOM 0 HA PRO A 13 -3.216 1.804 -15.887 1.00 1.00 H new ATOM 0 HB2 PRO A 13 -2.959 4.230 -17.120 1.00 1.29 H new ATOM 0 HB3 PRO A 13 -4.518 3.665 -16.552 1.00 1.29 H new ATOM 0 HG2 PRO A 13 -2.697 5.734 -15.318 1.00 1.30 H new ATOM 0 HG3 PRO A 13 -4.447 5.651 -15.276 1.00 1.30 H new ATOM 0 HD2 PRO A 13 -2.746 4.818 -13.183 1.00 1.10 H new ATOM 0 HD3 PRO A 13 -4.437 4.382 -13.331 1.00 1.10 H new ATOM 199 N CYS A 14 -0.464 2.785 -14.766 1.00 0.61 N ATOM 200 CA CYS A 14 0.968 2.597 -14.947 1.00 0.78 C ATOM 201 C CYS A 14 1.293 1.113 -15.121 1.00 1.10 C ATOM 202 O CYS A 14 0.709 0.261 -14.458 1.00 1.50 O ATOM 203 CB CYS A 14 1.744 3.150 -13.754 1.00 0.98 C ATOM 204 SG CYS A 14 2.287 4.856 -13.925 1.00 1.98 S ATOM 0 H CYS A 14 -0.746 2.997 -13.809 1.00 0.61 H new ATOM 0 HA CYS A 14 1.266 3.140 -15.844 1.00 0.78 H new ATOM 0 HB2 CYS A 14 1.119 3.071 -12.865 1.00 0.98 H new ATOM 0 HB3 CYS A 14 2.618 2.521 -13.586 1.00 0.98 H new ATOM 209 N LYS A 15 2.271 0.824 -15.984 1.00 1.31 N ATOM 210 CA LYS A 15 2.711 -0.528 -16.318 1.00 1.65 C ATOM 211 C LYS A 15 3.992 -0.880 -15.561 1.00 1.74 C ATOM 212 O LYS A 15 4.403 -2.040 -15.567 1.00 2.95 O ATOM 213 CB LYS A 15 2.912 -0.651 -17.843 1.00 2.00 C ATOM 214 CG LYS A 15 3.512 -2.009 -18.254 1.00 3.46 C ATOM 215 CD LYS A 15 3.357 -2.285 -19.753 1.00 3.68 C ATOM 216 CE LYS A 15 4.262 -3.432 -20.241 1.00 5.30 C ATOM 217 NZ LYS A 15 3.997 -4.720 -19.562 1.00 6.49 N ATOM 0 H LYS A 15 2.791 1.546 -16.482 1.00 1.31 H new ATOM 0 HA LYS A 15 1.942 -1.238 -16.013 1.00 1.65 H new ATOM 0 HB2 LYS A 15 1.954 -0.515 -18.344 1.00 2.00 H new ATOM 0 HB3 LYS A 15 3.567 0.150 -18.185 1.00 2.00 H new ATOM 0 HG2 LYS A 15 4.569 -2.031 -17.991 1.00 3.46 H new ATOM 0 HG3 LYS A 15 3.026 -2.804 -17.689 1.00 3.46 H new ATOM 0 HD2 LYS A 15 2.317 -2.531 -19.968 1.00 3.68 H new ATOM 0 HD3 LYS A 15 3.592 -1.379 -20.312 1.00 3.68 H new ATOM 0 HE2 LYS A 15 4.125 -3.561 -21.315 1.00 5.30 H new ATOM 0 HE3 LYS A 15 5.304 -3.155 -20.084 1.00 5.30 H new ATOM 0 HZ1 LYS A 15 4.639 -5.448 -19.936 1.00 6.49 H new ATOM 0 HZ2 LYS A 15 4.154 -4.612 -18.540 1.00 6.49 H new ATOM 0 HZ3 LYS A 15 3.012 -5.006 -19.733 1.00 6.49 H new ATOM 231 N ALA A 16 4.672 0.104 -14.968 1.00 0.80 N ATOM 232 CA ALA A 16 5.846 -0.159 -14.149 1.00 0.76 C ATOM 233 C ALA A 16 5.447 -1.004 -12.929 1.00 0.77 C ATOM 234 O ALA A 16 4.263 -1.226 -12.693 1.00 0.86 O ATOM 235 CB ALA A 16 6.537 1.163 -13.803 1.00 0.73 C ATOM 0 H ALA A 16 4.425 1.091 -15.043 1.00 0.80 H new ATOM 0 HA ALA A 16 6.581 -0.750 -14.695 1.00 0.76 H new ATOM 0 HB1 ALA A 16 7.416 0.965 -13.190 1.00 0.73 H new ATOM 0 HB2 ALA A 16 6.841 1.666 -14.721 1.00 0.73 H new ATOM 0 HB3 ALA A 16 5.846 1.801 -13.252 1.00 0.73 H new ATOM 241 N ARG A 17 6.428 -1.577 -12.224 1.00 0.75 N ATOM 242 CA ARG A 17 6.175 -2.571 -11.182 1.00 0.74 C ATOM 243 C ARG A 17 6.974 -2.200 -9.932 1.00 0.80 C ATOM 244 O ARG A 17 7.896 -2.901 -9.520 1.00 1.67 O ATOM 245 CB ARG A 17 6.595 -3.965 -11.655 1.00 0.86 C ATOM 246 CG ARG A 17 5.971 -4.484 -12.959 1.00 1.13 C ATOM 247 CD ARG A 17 7.013 -5.250 -13.801 1.00 2.03 C ATOM 248 NE ARG A 17 7.941 -4.356 -14.524 1.00 3.28 N ATOM 249 CZ ARG A 17 7.595 -3.608 -15.584 1.00 3.90 C ATOM 250 NH1 ARG A 17 6.338 -3.673 -16.024 1.00 3.30 N ATOM 251 NH2 ARG A 17 8.477 -2.801 -16.187 1.00 5.65 N ATOM 0 H ARG A 17 7.416 -1.364 -12.361 1.00 0.75 H new ATOM 0 HA ARG A 17 5.108 -2.584 -10.957 1.00 0.74 H new ATOM 0 HB2 ARG A 17 7.678 -3.968 -11.775 1.00 0.86 H new ATOM 0 HB3 ARG A 17 6.360 -4.675 -10.862 1.00 0.86 H new ATOM 0 HG2 ARG A 17 5.131 -5.139 -12.729 1.00 1.13 H new ATOM 0 HG3 ARG A 17 5.575 -3.648 -13.536 1.00 1.13 H new ATOM 0 HD2 ARG A 17 7.586 -5.909 -13.148 1.00 2.03 H new ATOM 0 HD3 ARG A 17 6.495 -5.885 -14.520 1.00 2.03 H new ATOM 0 HE ARG A 17 8.906 -4.304 -14.197 1.00 3.28 H new ATOM 0 HH11 ARG A 17 5.665 -4.281 -15.557 1.00 3.30 H new ATOM 0 HH12 ARG A 17 6.049 -3.115 -16.827 1.00 3.30 H new ATOM 0 HH21 ARG A 17 9.435 -2.745 -15.843 1.00 5.65 H new ATOM 0 HH22 ARG A 17 8.190 -2.242 -16.991 1.00 5.65 H new ATOM 265 N ILE A 18 6.628 -1.071 -9.341 1.00 0.60 N ATOM 266 CA ILE A 18 7.295 -0.547 -8.164 1.00 0.68 C ATOM 267 C ILE A 18 6.789 -1.341 -6.957 1.00 0.61 C ATOM 268 O ILE A 18 5.601 -1.306 -6.650 1.00 0.46 O ATOM 269 CB ILE A 18 7.011 0.962 -8.028 1.00 0.69 C ATOM 270 CG1 ILE A 18 7.238 1.724 -9.358 1.00 0.80 C ATOM 271 CG2 ILE A 18 7.806 1.540 -6.850 1.00 0.81 C ATOM 272 CD1 ILE A 18 8.247 2.874 -9.337 1.00 0.86 C ATOM 0 H ILE A 18 5.863 -0.483 -9.671 1.00 0.60 H new ATOM 0 HA ILE A 18 8.377 -0.657 -8.237 1.00 0.68 H new ATOM 0 HB ILE A 18 5.953 1.100 -7.805 1.00 0.69 H new ATOM 0 HG12 ILE A 18 7.561 1.004 -10.110 1.00 0.80 H new ATOM 0 HG13 ILE A 18 6.278 2.121 -9.689 1.00 0.80 H new ATOM 0 HG21 ILE A 18 7.600 2.607 -6.760 1.00 0.81 H new ATOM 0 HG22 ILE A 18 7.512 1.035 -5.930 1.00 0.81 H new ATOM 0 HG23 ILE A 18 8.872 1.389 -7.022 1.00 0.81 H new ATOM 0 HD11 ILE A 18 8.310 3.321 -10.329 1.00 0.86 H new ATOM 0 HD12 ILE A 18 7.924 3.628 -8.619 1.00 0.86 H new ATOM 0 HD13 ILE A 18 9.226 2.493 -9.047 1.00 0.86 H new ATOM 284 N ILE A 19 7.665 -2.069 -6.267 1.00 0.72 N ATOM 285 CA ILE A 19 7.295 -2.809 -5.068 1.00 0.64 C ATOM 286 C ILE A 19 6.938 -1.811 -3.961 1.00 0.57 C ATOM 287 O ILE A 19 7.745 -0.946 -3.620 1.00 0.64 O ATOM 288 CB ILE A 19 8.419 -3.779 -4.657 1.00 0.72 C ATOM 289 CG1 ILE A 19 8.764 -4.765 -5.792 1.00 0.81 C ATOM 290 CG2 ILE A 19 8.041 -4.531 -3.370 1.00 0.70 C ATOM 291 CD1 ILE A 19 7.748 -5.899 -5.966 1.00 0.73 C ATOM 0 H ILE A 19 8.648 -2.161 -6.525 1.00 0.72 H new ATOM 0 HA ILE A 19 6.418 -3.427 -5.262 1.00 0.64 H new ATOM 0 HB ILE A 19 9.312 -3.186 -4.460 1.00 0.72 H new ATOM 0 HG12 ILE A 19 8.839 -4.212 -6.728 1.00 0.81 H new ATOM 0 HG13 ILE A 19 9.745 -5.198 -5.597 1.00 0.81 H new ATOM 0 HG21 ILE A 19 8.847 -5.211 -3.096 1.00 0.70 H new ATOM 0 HG22 ILE A 19 7.881 -3.815 -2.564 1.00 0.70 H new ATOM 0 HG23 ILE A 19 7.127 -5.101 -3.537 1.00 0.70 H new ATOM 0 HD11 ILE A 19 8.063 -6.548 -6.783 1.00 0.73 H new ATOM 0 HD12 ILE A 19 7.689 -6.479 -5.045 1.00 0.73 H new ATOM 0 HD13 ILE A 19 6.769 -5.478 -6.194 1.00 0.73 H new ATOM 303 N ARG A 20 5.718 -1.915 -3.434 1.00 0.46 N ATOM 304 CA ARG A 20 5.137 -1.053 -2.420 1.00 0.43 C ATOM 305 C ARG A 20 4.460 -1.933 -1.380 1.00 0.37 C ATOM 306 O ARG A 20 4.523 -3.158 -1.475 1.00 0.43 O ATOM 307 CB ARG A 20 4.113 -0.120 -3.072 1.00 0.38 C ATOM 308 CG ARG A 20 4.764 0.887 -4.016 1.00 0.44 C ATOM 309 CD ARG A 20 5.783 1.787 -3.314 1.00 0.63 C ATOM 310 NE ARG A 20 6.050 2.975 -4.137 1.00 1.41 N ATOM 311 CZ ARG A 20 7.142 3.744 -4.042 1.00 1.97 C ATOM 312 NH1 ARG A 20 8.058 3.482 -3.104 1.00 2.56 N ATOM 313 NH2 ARG A 20 7.309 4.770 -4.886 1.00 2.65 N ATOM 0 H ARG A 20 5.074 -2.651 -3.726 1.00 0.46 H new ATOM 0 HA ARG A 20 5.907 -0.446 -1.945 1.00 0.43 H new ATOM 0 HB2 ARG A 20 3.384 -0.713 -3.624 1.00 0.38 H new ATOM 0 HB3 ARG A 20 3.566 0.415 -2.295 1.00 0.38 H new ATOM 0 HG2 ARG A 20 5.258 0.351 -4.827 1.00 0.44 H new ATOM 0 HG3 ARG A 20 3.990 1.507 -4.468 1.00 0.44 H new ATOM 0 HD2 ARG A 20 5.404 2.088 -2.337 1.00 0.63 H new ATOM 0 HD3 ARG A 20 6.709 1.238 -3.141 1.00 0.63 H new ATOM 0 HE ARG A 20 5.351 3.233 -4.833 1.00 1.41 H new ATOM 0 HH11 ARG A 20 7.923 2.699 -2.464 1.00 2.56 H new ATOM 0 HH12 ARG A 20 8.891 4.065 -3.028 1.00 2.56 H new ATOM 0 HH21 ARG A 20 6.605 4.964 -5.599 1.00 2.65 H new ATOM 0 HH22 ARG A 20 8.140 5.358 -4.816 1.00 2.65 H new ATOM 327 N TYR A 21 3.843 -1.309 -0.373 1.00 0.42 N ATOM 328 CA TYR A 21 3.213 -2.004 0.734 1.00 0.36 C ATOM 329 C TYR A 21 1.932 -1.280 1.088 1.00 0.33 C ATOM 330 O TYR A 21 1.762 -0.115 0.734 1.00 0.36 O ATOM 331 CB TYR A 21 4.095 -2.052 1.991 1.00 0.42 C ATOM 332 CG TYR A 21 5.550 -2.452 1.811 1.00 0.54 C ATOM 333 CD1 TYR A 21 6.397 -1.743 0.941 1.00 0.63 C ATOM 334 CD2 TYR A 21 6.072 -3.550 2.515 1.00 0.57 C ATOM 335 CE1 TYR A 21 7.608 -2.307 0.518 1.00 0.73 C ATOM 336 CE2 TYR A 21 7.361 -4.029 2.212 1.00 0.68 C ATOM 337 CZ TYR A 21 8.102 -3.446 1.169 1.00 0.75 C ATOM 338 OH TYR A 21 9.353 -3.898 0.885 1.00 0.91 O ATOM 0 H TYR A 21 3.770 -0.294 -0.310 1.00 0.42 H new ATOM 0 HA TYR A 21 3.034 -3.030 0.414 1.00 0.36 H new ATOM 0 HB2 TYR A 21 4.072 -1.067 2.456 1.00 0.42 H new ATOM 0 HB3 TYR A 21 3.639 -2.748 2.696 1.00 0.42 H new ATOM 0 HD1 TYR A 21 6.113 -0.759 0.597 1.00 0.63 H new ATOM 0 HD2 TYR A 21 5.486 -4.026 3.287 1.00 0.57 H new ATOM 0 HE1 TYR A 21 8.156 -1.868 -0.303 1.00 0.73 H new ATOM 0 HE2 TYR A 21 7.781 -4.845 2.781 1.00 0.68 H new ATOM 0 HH TYR A 21 9.543 -4.695 1.423 1.00 0.91 H new ATOM 348 N PHE A 22 1.069 -1.970 1.822 1.00 0.29 N ATOM 349 CA PHE A 22 -0.269 -1.516 2.165 1.00 0.31 C ATOM 350 C PHE A 22 -0.744 -2.290 3.386 1.00 0.32 C ATOM 351 O PHE A 22 -0.322 -3.432 3.589 1.00 0.28 O ATOM 352 CB PHE A 22 -1.249 -1.697 0.992 1.00 0.30 C ATOM 353 CG PHE A 22 -1.674 -3.126 0.685 1.00 0.25 C ATOM 354 CD1 PHE A 22 -0.725 -4.099 0.319 1.00 0.22 C ATOM 355 CD2 PHE A 22 -3.037 -3.473 0.766 1.00 0.39 C ATOM 356 CE1 PHE A 22 -1.130 -5.422 0.078 1.00 0.27 C ATOM 357 CE2 PHE A 22 -3.442 -4.793 0.516 1.00 0.40 C ATOM 358 CZ PHE A 22 -2.489 -5.763 0.178 1.00 0.31 C ATOM 0 H PHE A 22 1.289 -2.889 2.206 1.00 0.29 H new ATOM 0 HA PHE A 22 -0.236 -0.449 2.387 1.00 0.31 H new ATOM 0 HB2 PHE A 22 -2.144 -1.111 1.200 1.00 0.30 H new ATOM 0 HB3 PHE A 22 -0.793 -1.275 0.096 1.00 0.30 H new ATOM 0 HD1 PHE A 22 0.316 -3.828 0.223 1.00 0.22 H new ATOM 0 HD2 PHE A 22 -3.771 -2.723 1.021 1.00 0.39 H new ATOM 0 HE1 PHE A 22 -0.400 -6.174 -0.183 1.00 0.27 H new ATOM 0 HE2 PHE A 22 -4.486 -5.061 0.584 1.00 0.40 H new ATOM 0 HZ PHE A 22 -2.802 -6.780 -0.007 1.00 0.31 H new ATOM 368 N TYR A 23 -1.609 -1.669 4.193 1.00 0.41 N ATOM 369 CA TYR A 23 -2.255 -2.353 5.303 1.00 0.34 C ATOM 370 C TYR A 23 -3.394 -3.178 4.717 1.00 0.38 C ATOM 371 O TYR A 23 -4.375 -2.627 4.226 1.00 0.61 O ATOM 372 CB TYR A 23 -2.716 -1.335 6.346 1.00 0.32 C ATOM 373 CG TYR A 23 -3.169 -1.891 7.688 1.00 0.34 C ATOM 374 CD1 TYR A 23 -4.303 -2.720 7.783 1.00 0.64 C ATOM 375 CD2 TYR A 23 -2.518 -1.475 8.864 1.00 0.60 C ATOM 376 CE1 TYR A 23 -4.747 -3.167 9.040 1.00 0.78 C ATOM 377 CE2 TYR A 23 -3.020 -1.848 10.123 1.00 0.70 C ATOM 378 CZ TYR A 23 -4.123 -2.711 10.211 1.00 0.59 C ATOM 379 OH TYR A 23 -4.664 -3.005 11.426 1.00 0.74 O ATOM 0 H TYR A 23 -1.875 -0.689 4.093 1.00 0.41 H new ATOM 0 HA TYR A 23 -1.573 -3.023 5.827 1.00 0.34 H new ATOM 0 HB2 TYR A 23 -1.898 -0.637 6.525 1.00 0.32 H new ATOM 0 HB3 TYR A 23 -3.538 -0.760 5.920 1.00 0.32 H new ATOM 0 HD1 TYR A 23 -4.833 -3.013 6.889 1.00 0.64 H new ATOM 0 HD2 TYR A 23 -1.628 -0.866 8.799 1.00 0.60 H new ATOM 0 HE1 TYR A 23 -5.570 -3.863 9.104 1.00 0.78 H new ATOM 0 HE2 TYR A 23 -2.557 -1.470 11.023 1.00 0.70 H new ATOM 0 HH TYR A 23 -4.109 -2.616 12.134 1.00 0.74 H new ATOM 389 N ASN A 24 -3.272 -4.502 4.748 1.00 0.30 N ATOM 390 CA ASN A 24 -4.343 -5.359 4.284 1.00 0.35 C ATOM 391 C ASN A 24 -5.295 -5.592 5.434 1.00 0.30 C ATOM 392 O ASN A 24 -5.107 -6.530 6.208 1.00 0.38 O ATOM 393 CB ASN A 24 -3.784 -6.683 3.783 1.00 0.42 C ATOM 394 CG ASN A 24 -4.848 -7.595 3.202 1.00 0.51 C ATOM 395 OD1 ASN A 24 -6.027 -7.260 3.181 1.00 0.57 O ATOM 396 ND2 ASN A 24 -4.428 -8.744 2.695 1.00 0.56 N ATOM 0 H ASN A 24 -2.447 -4.996 5.088 1.00 0.30 H new ATOM 0 HA ASN A 24 -4.868 -4.883 3.456 1.00 0.35 H new ATOM 0 HB2 ASN A 24 -3.027 -6.487 3.023 1.00 0.42 H new ATOM 0 HB3 ASN A 24 -3.285 -7.195 4.606 1.00 0.42 H new ATOM 0 HD21 ASN A 24 -5.095 -9.387 2.267 1.00 0.56 H new ATOM 0 HD22 ASN A 24 -3.438 -8.986 2.732 1.00 0.56 H new ATOM 403 N ALA A 25 -6.357 -4.791 5.524 1.00 0.26 N ATOM 404 CA ALA A 25 -7.410 -5.023 6.495 1.00 0.26 C ATOM 405 C ALA A 25 -7.998 -6.438 6.422 1.00 0.36 C ATOM 406 O ALA A 25 -8.677 -6.840 7.363 1.00 0.46 O ATOM 407 CB ALA A 25 -8.504 -3.974 6.319 1.00 0.31 C ATOM 0 H ALA A 25 -6.505 -3.975 4.931 1.00 0.26 H new ATOM 0 HA ALA A 25 -6.964 -4.934 7.486 1.00 0.26 H new ATOM 0 HB1 ALA A 25 -9.295 -4.148 7.048 1.00 0.31 H new ATOM 0 HB2 ALA A 25 -8.083 -2.980 6.470 1.00 0.31 H new ATOM 0 HB3 ALA A 25 -8.916 -4.044 5.312 1.00 0.31 H new ATOM 413 N LYS A 26 -7.743 -7.204 5.350 1.00 0.43 N ATOM 414 CA LYS A 26 -8.257 -8.567 5.257 1.00 0.59 C ATOM 415 C LYS A 26 -7.380 -9.530 6.071 1.00 0.73 C ATOM 416 O LYS A 26 -7.855 -10.581 6.490 1.00 0.98 O ATOM 417 CB LYS A 26 -8.405 -8.968 3.776 1.00 0.73 C ATOM 418 CG LYS A 26 -9.508 -10.013 3.515 1.00 0.90 C ATOM 419 CD LYS A 26 -8.950 -11.442 3.431 1.00 2.21 C ATOM 420 CE LYS A 26 -8.382 -11.744 2.034 1.00 3.04 C ATOM 421 NZ LYS A 26 -9.429 -12.170 1.081 1.00 3.34 N ATOM 0 H LYS A 26 -7.190 -6.902 4.548 1.00 0.43 H new ATOM 0 HA LYS A 26 -9.252 -8.623 5.699 1.00 0.59 H new ATOM 0 HB2 LYS A 26 -8.619 -8.075 3.188 1.00 0.73 H new ATOM 0 HB3 LYS A 26 -7.453 -9.363 3.421 1.00 0.73 H new ATOM 0 HG2 LYS A 26 -10.250 -9.961 4.312 1.00 0.90 H new ATOM 0 HG3 LYS A 26 -10.022 -9.771 2.585 1.00 0.90 H new ATOM 0 HD2 LYS A 26 -8.168 -11.573 4.179 1.00 2.21 H new ATOM 0 HD3 LYS A 26 -9.739 -12.156 3.666 1.00 2.21 H new ATOM 0 HE2 LYS A 26 -7.882 -10.855 1.648 1.00 3.04 H new ATOM 0 HE3 LYS A 26 -7.626 -12.526 2.113 1.00 3.04 H new ATOM 0 HZ1 LYS A 26 -8.998 -12.362 0.154 1.00 3.34 H new ATOM 0 HZ2 LYS A 26 -9.889 -13.033 1.434 1.00 3.34 H new ATOM 0 HZ3 LYS A 26 -10.137 -11.415 0.983 1.00 3.34 H new ATOM 435 N ALA A 27 -6.108 -9.173 6.296 1.00 0.63 N ATOM 436 CA ALA A 27 -5.159 -9.922 7.118 1.00 0.83 C ATOM 437 C ALA A 27 -4.879 -9.216 8.452 1.00 0.85 C ATOM 438 O ALA A 27 -4.361 -9.834 9.378 1.00 1.08 O ATOM 439 CB ALA A 27 -3.860 -10.113 6.331 1.00 0.92 C ATOM 0 H ALA A 27 -5.702 -8.327 5.896 1.00 0.63 H new ATOM 0 HA ALA A 27 -5.596 -10.892 7.355 1.00 0.83 H new ATOM 0 HB1 ALA A 27 -3.146 -10.671 6.937 1.00 0.92 H new ATOM 0 HB2 ALA A 27 -4.068 -10.665 5.414 1.00 0.92 H new ATOM 0 HB3 ALA A 27 -3.440 -9.139 6.080 1.00 0.92 H new ATOM 445 N GLY A 28 -5.184 -7.920 8.548 1.00 0.77 N ATOM 446 CA GLY A 28 -4.905 -7.105 9.721 1.00 0.91 C ATOM 447 C GLY A 28 -3.410 -6.824 9.879 1.00 0.93 C ATOM 448 O GLY A 28 -2.942 -6.606 10.993 1.00 1.90 O ATOM 0 H GLY A 28 -5.640 -7.403 7.796 1.00 0.77 H new ATOM 0 HA2 GLY A 28 -5.445 -6.162 9.644 1.00 0.91 H new ATOM 0 HA3 GLY A 28 -5.275 -7.613 10.612 1.00 0.91 H new ATOM 452 N LEU A 29 -2.655 -6.817 8.775 1.00 0.49 N ATOM 453 CA LEU A 29 -1.211 -6.642 8.774 1.00 0.48 C ATOM 454 C LEU A 29 -0.810 -5.970 7.460 1.00 0.52 C ATOM 455 O LEU A 29 -1.609 -5.897 6.525 1.00 0.75 O ATOM 456 CB LEU A 29 -0.527 -8.011 8.971 1.00 0.76 C ATOM 457 CG LEU A 29 0.468 -8.035 10.146 1.00 1.36 C ATOM 458 CD1 LEU A 29 0.678 -9.476 10.620 1.00 2.50 C ATOM 459 CD2 LEU A 29 1.835 -7.460 9.760 1.00 2.35 C ATOM 0 H LEU A 29 -3.046 -6.936 7.840 1.00 0.49 H new ATOM 0 HA LEU A 29 -0.888 -6.003 9.596 1.00 0.48 H new ATOM 0 HB2 LEU A 29 -1.291 -8.770 9.137 1.00 0.76 H new ATOM 0 HB3 LEU A 29 -0.002 -8.282 8.055 1.00 0.76 H new ATOM 0 HG LEU A 29 0.039 -7.419 10.936 1.00 1.36 H new ATOM 0 HD11 LEU A 29 1.383 -9.486 11.451 1.00 2.50 H new ATOM 0 HD12 LEU A 29 -0.274 -9.894 10.946 1.00 2.50 H new ATOM 0 HD13 LEU A 29 1.075 -10.075 9.800 1.00 2.50 H new ATOM 0 HD21 LEU A 29 2.502 -7.498 10.621 1.00 2.35 H new ATOM 0 HD22 LEU A 29 2.260 -8.047 8.946 1.00 2.35 H new ATOM 0 HD23 LEU A 29 1.717 -6.425 9.438 1.00 2.35 H new ATOM 471 N CYS A 30 0.418 -5.456 7.403 1.00 0.41 N ATOM 472 CA CYS A 30 0.971 -4.753 6.264 1.00 0.39 C ATOM 473 C CYS A 30 1.651 -5.774 5.364 1.00 0.35 C ATOM 474 O CYS A 30 2.482 -6.542 5.844 1.00 0.40 O ATOM 475 CB CYS A 30 1.963 -3.700 6.763 1.00 0.47 C ATOM 476 SG CYS A 30 1.258 -2.400 7.812 1.00 0.56 S ATOM 0 H CYS A 30 1.073 -5.525 8.182 1.00 0.41 H new ATOM 0 HA CYS A 30 0.193 -4.242 5.696 1.00 0.39 H new ATOM 0 HB2 CYS A 30 2.752 -4.205 7.320 1.00 0.47 H new ATOM 0 HB3 CYS A 30 2.433 -3.231 5.899 1.00 0.47 H new ATOM 481 N GLN A 31 1.290 -5.802 4.079 1.00 0.33 N ATOM 482 CA GLN A 31 1.864 -6.710 3.091 1.00 0.34 C ATOM 483 C GLN A 31 2.439 -5.901 1.939 1.00 0.30 C ATOM 484 O GLN A 31 2.196 -4.697 1.847 1.00 0.26 O ATOM 485 CB GLN A 31 0.787 -7.687 2.602 1.00 0.55 C ATOM 486 CG GLN A 31 0.685 -8.881 3.566 1.00 0.76 C ATOM 487 CD GLN A 31 -0.745 -9.332 3.844 1.00 0.76 C ATOM 488 OE1 GLN A 31 -1.696 -8.910 3.195 1.00 1.57 O ATOM 489 NE2 GLN A 31 -0.911 -10.213 4.824 1.00 1.32 N ATOM 0 H GLN A 31 0.578 -5.182 3.692 1.00 0.33 H new ATOM 0 HA GLN A 31 2.670 -7.291 3.540 1.00 0.34 H new ATOM 0 HB2 GLN A 31 -0.175 -7.178 2.537 1.00 0.55 H new ATOM 0 HB3 GLN A 31 1.031 -8.038 1.599 1.00 0.55 H new ATOM 0 HG2 GLN A 31 1.245 -9.719 3.151 1.00 0.76 H new ATOM 0 HG3 GLN A 31 1.161 -8.615 4.510 1.00 0.76 H new ATOM 0 HE21 GLN A 31 -0.104 -10.549 5.350 1.00 1.32 H new ATOM 0 HE22 GLN A 31 -1.845 -10.553 5.051 1.00 1.32 H new ATOM 498 N THR A 32 3.215 -6.577 1.088 1.00 0.48 N ATOM 499 CA THR A 32 3.881 -6.005 -0.068 1.00 0.50 C ATOM 500 C THR A 32 2.981 -6.205 -1.294 1.00 0.51 C ATOM 501 O THR A 32 2.111 -7.077 -1.285 1.00 0.59 O ATOM 502 CB THR A 32 5.274 -6.648 -0.221 1.00 0.71 C ATOM 503 OG1 THR A 32 5.171 -7.981 -0.674 1.00 0.86 O ATOM 504 CG2 THR A 32 6.014 -6.706 1.122 1.00 0.72 C ATOM 0 H THR A 32 3.399 -7.574 1.196 1.00 0.48 H new ATOM 0 HA THR A 32 4.043 -4.933 0.048 1.00 0.50 H new ATOM 0 HB THR A 32 5.815 -6.029 -0.937 1.00 0.71 H new ATOM 0 HG1 THR A 32 6.068 -8.366 -0.765 1.00 0.86 H new ATOM 0 HG21 THR A 32 6.992 -7.165 0.979 1.00 0.72 H new ATOM 0 HG22 THR A 32 6.140 -5.696 1.512 1.00 0.72 H new ATOM 0 HG23 THR A 32 5.436 -7.299 1.831 1.00 0.72 H new ATOM 512 N PHE A 33 3.153 -5.398 -2.343 1.00 0.45 N ATOM 513 CA PHE A 33 2.444 -5.553 -3.606 1.00 0.44 C ATOM 514 C PHE A 33 3.199 -4.789 -4.695 1.00 0.40 C ATOM 515 O PHE A 33 4.086 -3.996 -4.383 1.00 0.41 O ATOM 516 CB PHE A 33 0.985 -5.080 -3.482 1.00 0.42 C ATOM 517 CG PHE A 33 0.785 -3.578 -3.580 1.00 0.29 C ATOM 518 CD1 PHE A 33 1.137 -2.743 -2.504 1.00 0.26 C ATOM 519 CD2 PHE A 33 0.251 -3.014 -4.755 1.00 0.34 C ATOM 520 CE1 PHE A 33 0.894 -1.359 -2.577 1.00 0.30 C ATOM 521 CE2 PHE A 33 0.014 -1.632 -4.830 1.00 0.34 C ATOM 522 CZ PHE A 33 0.327 -0.804 -3.738 1.00 0.33 C ATOM 0 H PHE A 33 3.799 -4.609 -2.335 1.00 0.45 H new ATOM 0 HA PHE A 33 2.407 -6.608 -3.878 1.00 0.44 H new ATOM 0 HB2 PHE A 33 0.396 -5.561 -4.263 1.00 0.42 H new ATOM 0 HB3 PHE A 33 0.588 -5.422 -2.526 1.00 0.42 H new ATOM 0 HD1 PHE A 33 1.594 -3.165 -1.621 1.00 0.26 H new ATOM 0 HD2 PHE A 33 0.023 -3.646 -5.601 1.00 0.34 H new ATOM 0 HE1 PHE A 33 1.143 -0.723 -1.741 1.00 0.30 H new ATOM 0 HE2 PHE A 33 -0.409 -1.205 -5.727 1.00 0.34 H new ATOM 0 HZ PHE A 33 0.132 0.257 -3.791 1.00 0.33 H new ATOM 532 N VAL A 34 2.859 -5.026 -5.965 1.00 0.42 N ATOM 533 CA VAL A 34 3.425 -4.299 -7.093 1.00 0.40 C ATOM 534 C VAL A 34 2.480 -3.152 -7.440 1.00 0.30 C ATOM 535 O VAL A 34 1.353 -3.375 -7.872 1.00 0.49 O ATOM 536 CB VAL A 34 3.615 -5.237 -8.295 1.00 0.57 C ATOM 537 CG1 VAL A 34 4.062 -4.422 -9.517 1.00 0.56 C ATOM 538 CG2 VAL A 34 4.693 -6.290 -7.993 1.00 0.81 C ATOM 0 H VAL A 34 2.177 -5.735 -6.236 1.00 0.42 H new ATOM 0 HA VAL A 34 4.406 -3.902 -6.832 1.00 0.40 H new ATOM 0 HB VAL A 34 2.666 -5.735 -8.495 1.00 0.57 H new ATOM 0 HG11 VAL A 34 4.197 -5.088 -10.369 1.00 0.56 H new ATOM 0 HG12 VAL A 34 3.303 -3.677 -9.755 1.00 0.56 H new ATOM 0 HG13 VAL A 34 5.005 -3.921 -9.295 1.00 0.56 H new ATOM 0 HG21 VAL A 34 4.813 -6.945 -8.856 1.00 0.81 H new ATOM 0 HG22 VAL A 34 5.639 -5.792 -7.781 1.00 0.81 H new ATOM 0 HG23 VAL A 34 4.392 -6.881 -7.128 1.00 0.81 H new ATOM 548 N TYR A 35 2.959 -1.924 -7.285 1.00 0.28 N ATOM 549 CA TYR A 35 2.281 -0.701 -7.655 1.00 0.23 C ATOM 550 C TYR A 35 2.826 -0.232 -9.000 1.00 0.23 C ATOM 551 O TYR A 35 4.005 -0.396 -9.294 1.00 0.36 O ATOM 552 CB TYR A 35 2.588 0.319 -6.556 1.00 0.28 C ATOM 553 CG TYR A 35 2.202 1.750 -6.841 1.00 0.31 C ATOM 554 CD1 TYR A 35 0.851 2.132 -6.839 1.00 0.34 C ATOM 555 CD2 TYR A 35 3.200 2.710 -7.089 1.00 0.41 C ATOM 556 CE1 TYR A 35 0.492 3.422 -7.262 1.00 0.41 C ATOM 557 CE2 TYR A 35 2.839 4.037 -7.356 1.00 0.47 C ATOM 558 CZ TYR A 35 1.492 4.361 -7.548 1.00 0.47 C ATOM 559 OH TYR A 35 1.173 5.584 -8.042 1.00 0.58 O ATOM 0 H TYR A 35 3.878 -1.752 -6.877 1.00 0.28 H new ATOM 0 HA TYR A 35 1.204 -0.836 -7.751 1.00 0.23 H new ATOM 0 HB2 TYR A 35 2.080 0.003 -5.645 1.00 0.28 H new ATOM 0 HB3 TYR A 35 3.658 0.288 -6.351 1.00 0.28 H new ATOM 0 HD1 TYR A 35 0.091 1.437 -6.514 1.00 0.34 H new ATOM 0 HD2 TYR A 35 4.242 2.425 -7.074 1.00 0.41 H new ATOM 0 HE1 TYR A 35 -0.549 3.689 -7.366 1.00 0.41 H new ATOM 0 HE2 TYR A 35 3.596 4.805 -7.413 1.00 0.47 H new ATOM 0 HH TYR A 35 1.951 6.176 -7.978 1.00 0.58 H new ATOM 569 N GLY A 36 1.949 0.360 -9.803 1.00 0.29 N ATOM 570 CA GLY A 36 2.253 0.925 -11.103 1.00 0.38 C ATOM 571 C GLY A 36 3.365 1.962 -11.018 1.00 0.39 C ATOM 572 O GLY A 36 4.524 1.641 -11.260 1.00 0.60 O ATOM 0 H GLY A 36 0.966 0.461 -9.551 1.00 0.29 H new ATOM 0 HA2 GLY A 36 2.549 0.129 -11.786 1.00 0.38 H new ATOM 0 HA3 GLY A 36 1.357 1.385 -11.519 1.00 0.38 H new ATOM 576 N GLY A 37 3.013 3.213 -10.704 1.00 0.46 N ATOM 577 CA GLY A 37 3.985 4.300 -10.618 1.00 0.53 C ATOM 578 C GLY A 37 3.400 5.671 -10.966 1.00 0.76 C ATOM 579 O GLY A 37 4.107 6.508 -11.520 1.00 1.79 O ATOM 0 H GLY A 37 2.054 3.496 -10.504 1.00 0.46 H new ATOM 0 HA2 GLY A 37 4.392 4.333 -9.608 1.00 0.53 H new ATOM 0 HA3 GLY A 37 4.816 4.087 -11.290 1.00 0.53 H new ATOM 583 N CYS A 38 2.124 5.920 -10.650 1.00 0.69 N ATOM 584 CA CYS A 38 1.427 7.156 -10.987 1.00 0.59 C ATOM 585 C CYS A 38 0.053 7.160 -10.317 1.00 0.60 C ATOM 586 O CYS A 38 -0.646 6.148 -10.323 1.00 0.79 O ATOM 587 CB CYS A 38 1.280 7.373 -12.502 1.00 0.75 C ATOM 588 SG CYS A 38 0.613 6.035 -13.532 1.00 1.20 S ATOM 0 H CYS A 38 1.541 5.253 -10.144 1.00 0.69 H new ATOM 0 HA CYS A 38 2.033 7.982 -10.616 1.00 0.59 H new ATOM 0 HB2 CYS A 38 0.644 8.246 -12.647 1.00 0.75 H new ATOM 0 HB3 CYS A 38 2.265 7.627 -12.893 1.00 0.75 H new ATOM 593 N ARG A 39 -0.316 8.308 -9.729 1.00 0.58 N ATOM 594 CA ARG A 39 -1.564 8.509 -8.995 1.00 0.69 C ATOM 595 C ARG A 39 -1.656 7.584 -7.776 1.00 0.64 C ATOM 596 O ARG A 39 -2.678 6.939 -7.553 1.00 0.77 O ATOM 597 CB ARG A 39 -2.772 8.368 -9.938 1.00 0.87 C ATOM 598 CG ARG A 39 -2.908 9.544 -10.907 1.00 1.25 C ATOM 599 CD ARG A 39 -3.404 10.804 -10.179 1.00 2.53 C ATOM 600 NE ARG A 39 -4.438 11.505 -10.956 1.00 3.06 N ATOM 601 CZ ARG A 39 -4.231 12.196 -12.088 1.00 3.41 C ATOM 602 NH1 ARG A 39 -2.989 12.342 -12.559 1.00 3.60 N ATOM 603 NH2 ARG A 39 -5.269 12.727 -12.743 1.00 4.24 N ATOM 0 H ARG A 39 0.267 9.145 -9.755 1.00 0.58 H new ATOM 0 HA ARG A 39 -1.575 9.526 -8.604 1.00 0.69 H new ATOM 0 HB2 ARG A 39 -2.677 7.443 -10.507 1.00 0.87 H new ATOM 0 HB3 ARG A 39 -3.683 8.285 -9.345 1.00 0.87 H new ATOM 0 HG2 ARG A 39 -1.945 9.746 -11.376 1.00 1.25 H new ATOM 0 HG3 ARG A 39 -3.603 9.284 -11.705 1.00 1.25 H new ATOM 0 HD2 ARG A 39 -3.805 10.528 -9.204 1.00 2.53 H new ATOM 0 HD3 ARG A 39 -2.565 11.476 -10.000 1.00 2.53 H new ATOM 0 HE ARG A 39 -5.394 11.462 -10.604 1.00 3.06 H new ATOM 0 HH11 ARG A 39 -2.202 11.929 -12.059 1.00 3.60 H new ATOM 0 HH12 ARG A 39 -2.828 12.866 -13.419 1.00 3.60 H new ATOM 0 HH21 ARG A 39 -6.215 12.607 -12.382 1.00 4.24 H new ATOM 0 HH22 ARG A 39 -5.114 13.253 -13.603 1.00 4.24 H new ATOM 617 N ALA A 40 -0.595 7.547 -6.963 1.00 0.51 N ATOM 618 CA ALA A 40 -0.557 6.693 -5.786 1.00 0.44 C ATOM 619 C ALA A 40 -1.706 7.043 -4.834 1.00 0.48 C ATOM 620 O ALA A 40 -2.053 8.213 -4.677 1.00 0.70 O ATOM 621 CB ALA A 40 0.807 6.773 -5.088 1.00 0.44 C ATOM 0 H ALA A 40 0.248 8.103 -7.105 1.00 0.51 H new ATOM 0 HA ALA A 40 -0.692 5.659 -6.104 1.00 0.44 H new ATOM 0 HB1 ALA A 40 0.806 6.125 -4.212 1.00 0.44 H new ATOM 0 HB2 ALA A 40 1.588 6.451 -5.777 1.00 0.44 H new ATOM 0 HB3 ALA A 40 0.998 7.801 -4.779 1.00 0.44 H new ATOM 627 N LYS A 41 -2.277 6.025 -4.187 1.00 0.48 N ATOM 628 CA LYS A 41 -3.281 6.204 -3.150 1.00 0.53 C ATOM 629 C LYS A 41 -2.602 6.476 -1.807 1.00 0.51 C ATOM 630 O LYS A 41 -1.375 6.476 -1.709 1.00 0.53 O ATOM 631 CB LYS A 41 -4.150 4.947 -3.062 1.00 0.53 C ATOM 632 CG LYS A 41 -4.882 4.632 -4.367 1.00 0.96 C ATOM 633 CD LYS A 41 -5.990 5.643 -4.701 1.00 1.07 C ATOM 634 CE LYS A 41 -7.264 4.869 -5.062 1.00 1.76 C ATOM 635 NZ LYS A 41 -8.410 5.747 -5.374 1.00 2.54 N ATOM 0 H LYS A 41 -2.050 5.048 -4.373 1.00 0.48 H new ATOM 0 HA LYS A 41 -3.912 7.058 -3.398 1.00 0.53 H new ATOM 0 HB2 LYS A 41 -3.524 4.098 -2.790 1.00 0.53 H new ATOM 0 HB3 LYS A 41 -4.881 5.073 -2.263 1.00 0.53 H new ATOM 0 HG2 LYS A 41 -4.161 4.611 -5.184 1.00 0.96 H new ATOM 0 HG3 LYS A 41 -5.317 3.635 -4.300 1.00 0.96 H new ATOM 0 HD2 LYS A 41 -6.174 6.298 -3.850 1.00 1.07 H new ATOM 0 HD3 LYS A 41 -5.685 6.278 -5.532 1.00 1.07 H new ATOM 0 HE2 LYS A 41 -7.061 4.228 -5.920 1.00 1.76 H new ATOM 0 HE3 LYS A 41 -7.531 4.215 -4.232 1.00 1.76 H new ATOM 0 HZ1 LYS A 41 -9.239 5.165 -5.610 1.00 2.54 H new ATOM 0 HZ2 LYS A 41 -8.627 6.341 -4.548 1.00 2.54 H new ATOM 0 HZ3 LYS A 41 -8.172 6.354 -6.184 1.00 2.54 H new ATOM 649 N ARG A 42 -3.407 6.707 -0.765 1.00 0.53 N ATOM 650 CA ARG A 42 -2.873 7.021 0.559 1.00 0.55 C ATOM 651 C ARG A 42 -2.284 5.753 1.187 1.00 0.53 C ATOM 652 O ARG A 42 -1.245 5.799 1.844 1.00 0.60 O ATOM 653 CB ARG A 42 -3.949 7.651 1.457 1.00 0.56 C ATOM 654 CG ARG A 42 -4.344 9.079 1.044 1.00 0.67 C ATOM 655 CD ARG A 42 -4.879 9.858 2.259 1.00 1.04 C ATOM 656 NE ARG A 42 -3.779 10.500 3.004 1.00 2.54 N ATOM 657 CZ ARG A 42 -3.800 10.909 4.285 1.00 3.71 C ATOM 658 NH1 ARG A 42 -4.862 10.665 5.061 1.00 3.68 N ATOM 659 NH2 ARG A 42 -2.753 11.580 4.782 1.00 5.59 N ATOM 0 H ARG A 42 -4.425 6.682 -0.815 1.00 0.53 H new ATOM 0 HA ARG A 42 -2.078 7.759 0.456 1.00 0.55 H new ATOM 0 HB2 ARG A 42 -4.837 7.019 1.441 1.00 0.56 H new ATOM 0 HB3 ARG A 42 -3.587 7.667 2.485 1.00 0.56 H new ATOM 0 HG2 ARG A 42 -3.481 9.595 0.624 1.00 0.67 H new ATOM 0 HG3 ARG A 42 -5.104 9.042 0.264 1.00 0.67 H new ATOM 0 HD2 ARG A 42 -5.588 10.616 1.926 1.00 1.04 H new ATOM 0 HD3 ARG A 42 -5.423 9.181 2.918 1.00 1.04 H new ATOM 0 HE ARG A 42 -2.909 10.650 2.493 1.00 2.54 H new ATOM 0 HH11 ARG A 42 -5.666 10.164 4.682 1.00 3.68 H new ATOM 0 HH12 ARG A 42 -4.868 10.980 6.031 1.00 3.68 H new ATOM 0 HH21 ARG A 42 -1.946 11.778 4.190 1.00 5.59 H new ATOM 0 HH22 ARG A 42 -2.762 11.893 5.753 1.00 5.59 H new ATOM 673 N ASN A 43 -2.946 4.611 0.982 1.00 0.51 N ATOM 674 CA ASN A 43 -2.494 3.333 1.517 1.00 0.57 C ATOM 675 C ASN A 43 -1.355 2.785 0.669 1.00 0.59 C ATOM 676 O ASN A 43 -1.544 1.845 -0.101 1.00 0.79 O ATOM 677 CB ASN A 43 -3.666 2.355 1.569 1.00 0.62 C ATOM 678 CG ASN A 43 -3.333 1.062 2.321 1.00 0.87 C ATOM 679 OD1 ASN A 43 -2.341 0.958 3.038 1.00 1.77 O ATOM 680 ND2 ASN A 43 -4.201 0.069 2.223 1.00 0.41 N ATOM 0 H ASN A 43 -3.808 4.551 0.441 1.00 0.51 H new ATOM 0 HA ASN A 43 -2.119 3.474 2.531 1.00 0.57 H new ATOM 0 HB2 ASN A 43 -4.516 2.840 2.050 1.00 0.62 H new ATOM 0 HB3 ASN A 43 -3.972 2.109 0.552 1.00 0.62 H new ATOM 0 HD21 ASN A 43 -4.050 -0.794 2.746 1.00 0.41 H new ATOM 0 HD22 ASN A 43 -5.021 0.166 1.625 1.00 0.41 H new ATOM 687 N ASN A 44 -0.180 3.401 0.794 1.00 0.47 N ATOM 688 CA ASN A 44 1.002 3.019 0.039 1.00 0.45 C ATOM 689 C ASN A 44 2.246 3.394 0.841 1.00 0.53 C ATOM 690 O ASN A 44 2.532 4.579 0.997 1.00 0.83 O ATOM 691 CB ASN A 44 0.972 3.683 -1.344 1.00 0.41 C ATOM 692 CG ASN A 44 2.184 3.335 -2.208 1.00 1.43 C ATOM 693 OD1 ASN A 44 3.290 3.128 -1.723 1.00 3.05 O ATOM 694 ND2 ASN A 44 2.004 3.272 -3.525 1.00 0.99 N ATOM 0 H ASN A 44 -0.026 4.185 1.428 1.00 0.47 H new ATOM 0 HA ASN A 44 1.023 1.942 -0.125 1.00 0.45 H new ATOM 0 HB2 ASN A 44 0.064 3.380 -1.865 1.00 0.41 H new ATOM 0 HB3 ASN A 44 0.922 4.765 -1.219 1.00 0.41 H new ATOM 0 HD21 ASN A 44 2.789 3.050 -4.137 1.00 0.99 H new ATOM 0 HD22 ASN A 44 1.081 3.445 -3.922 1.00 0.99 H new ATOM 701 N PHE A 45 2.978 2.394 1.341 1.00 0.35 N ATOM 702 CA PHE A 45 4.208 2.591 2.098 1.00 0.34 C ATOM 703 C PHE A 45 5.397 2.017 1.334 1.00 0.41 C ATOM 704 O PHE A 45 5.226 1.415 0.272 1.00 0.54 O ATOM 705 CB PHE A 45 4.059 1.949 3.478 1.00 0.29 C ATOM 706 CG PHE A 45 2.738 2.294 4.124 1.00 0.30 C ATOM 707 CD1 PHE A 45 2.580 3.546 4.739 1.00 0.44 C ATOM 708 CD2 PHE A 45 1.627 1.443 3.975 1.00 0.31 C ATOM 709 CE1 PHE A 45 1.347 3.892 5.309 1.00 0.54 C ATOM 710 CE2 PHE A 45 0.405 1.773 4.586 1.00 0.37 C ATOM 711 CZ PHE A 45 0.280 2.979 5.295 1.00 0.46 C ATOM 0 H PHE A 45 2.725 1.412 1.227 1.00 0.35 H new ATOM 0 HA PHE A 45 4.393 3.657 2.233 1.00 0.34 H new ATOM 0 HB2 PHE A 45 4.145 0.866 3.385 1.00 0.29 H new ATOM 0 HB3 PHE A 45 4.874 2.280 4.121 1.00 0.29 H new ATOM 0 HD1 PHE A 45 3.406 4.241 4.773 1.00 0.44 H new ATOM 0 HD2 PHE A 45 1.713 0.538 3.392 1.00 0.31 H new ATOM 0 HE1 PHE A 45 1.217 4.864 5.761 1.00 0.54 H new ATOM 0 HE2 PHE A 45 -0.437 1.100 4.510 1.00 0.37 H new ATOM 0 HZ PHE A 45 -0.633 3.203 5.827 1.00 0.46 H new ATOM 721 N LYS A 46 6.605 2.217 1.876 1.00 0.41 N ATOM 722 CA LYS A 46 7.854 1.730 1.303 1.00 0.48 C ATOM 723 C LYS A 46 8.378 0.514 2.076 1.00 0.45 C ATOM 724 O LYS A 46 9.301 -0.154 1.615 1.00 0.58 O ATOM 725 CB LYS A 46 8.897 2.853 1.311 1.00 0.55 C ATOM 726 CG LYS A 46 8.292 4.209 0.925 1.00 1.57 C ATOM 727 CD LYS A 46 9.308 5.051 0.141 1.00 1.77 C ATOM 728 CE LYS A 46 8.852 6.504 -0.065 1.00 3.25 C ATOM 729 NZ LYS A 46 7.490 6.614 -0.634 1.00 4.68 N ATOM 0 H LYS A 46 6.738 2.734 2.745 1.00 0.41 H new ATOM 0 HA LYS A 46 7.665 1.418 0.276 1.00 0.48 H new ATOM 0 HB2 LYS A 46 9.343 2.925 2.303 1.00 0.55 H new ATOM 0 HB3 LYS A 46 9.701 2.605 0.618 1.00 0.55 H new ATOM 0 HG2 LYS A 46 7.397 4.055 0.322 1.00 1.57 H new ATOM 0 HG3 LYS A 46 7.984 4.745 1.823 1.00 1.57 H new ATOM 0 HD2 LYS A 46 10.261 5.047 0.670 1.00 1.77 H new ATOM 0 HD3 LYS A 46 9.481 4.589 -0.831 1.00 1.77 H new ATOM 0 HE2 LYS A 46 8.882 7.026 0.891 1.00 3.25 H new ATOM 0 HE3 LYS A 46 9.557 7.009 -0.726 1.00 3.25 H new ATOM 0 HZ1 LYS A 46 7.287 7.609 -0.859 1.00 4.68 H new ATOM 0 HZ2 LYS A 46 7.429 6.043 -1.501 1.00 4.68 H new ATOM 0 HZ3 LYS A 46 6.796 6.267 0.058 1.00 4.68 H new ATOM 743 N SER A 47 7.786 0.224 3.237 1.00 0.38 N ATOM 744 CA SER A 47 8.031 -0.978 4.013 1.00 0.47 C ATOM 745 C SER A 47 6.899 -1.171 5.023 1.00 0.40 C ATOM 746 O SER A 47 6.140 -0.237 5.307 1.00 0.35 O ATOM 747 CB SER A 47 9.399 -0.923 4.702 1.00 0.61 C ATOM 748 OG SER A 47 9.411 0.135 5.637 1.00 0.61 O ATOM 0 H SER A 47 7.102 0.844 3.671 1.00 0.38 H new ATOM 0 HA SER A 47 8.050 -1.837 3.343 1.00 0.47 H new ATOM 0 HB2 SER A 47 9.604 -1.869 5.204 1.00 0.61 H new ATOM 0 HB3 SER A 47 10.186 -0.778 3.962 1.00 0.61 H new ATOM 0 HG SER A 47 10.325 0.273 5.963 1.00 0.61 H new ATOM 754 N ALA A 48 6.806 -2.384 5.579 1.00 0.47 N ATOM 755 CA ALA A 48 5.914 -2.662 6.693 1.00 0.39 C ATOM 756 C ALA A 48 6.272 -1.813 7.913 1.00 0.34 C ATOM 757 O ALA A 48 5.381 -1.468 8.682 1.00 0.30 O ATOM 758 CB ALA A 48 5.905 -4.153 7.043 1.00 0.47 C ATOM 0 H ALA A 48 7.346 -3.191 5.267 1.00 0.47 H new ATOM 0 HA ALA A 48 4.906 -2.390 6.381 1.00 0.39 H new ATOM 0 HB1 ALA A 48 5.228 -4.326 7.880 1.00 0.47 H new ATOM 0 HB2 ALA A 48 5.569 -4.727 6.180 1.00 0.47 H new ATOM 0 HB3 ALA A 48 6.911 -4.468 7.319 1.00 0.47 H new ATOM 764 N GLU A 49 7.555 -1.470 8.082 1.00 0.49 N ATOM 765 CA GLU A 49 8.008 -0.590 9.150 1.00 0.57 C ATOM 766 C GLU A 49 7.210 0.715 9.106 1.00 0.41 C ATOM 767 O GLU A 49 6.512 1.050 10.065 1.00 0.42 O ATOM 768 CB GLU A 49 9.525 -0.378 9.028 1.00 0.90 C ATOM 769 CG GLU A 49 10.099 0.514 10.134 1.00 1.44 C ATOM 770 CD GLU A 49 11.604 0.318 10.264 1.00 1.63 C ATOM 771 OE1 GLU A 49 12.283 0.462 9.224 1.00 2.68 O ATOM 772 OE2 GLU A 49 12.039 0.002 11.391 1.00 2.30 O ATOM 0 H GLU A 49 8.306 -1.800 7.476 1.00 0.49 H new ATOM 0 HA GLU A 49 7.828 -1.039 10.127 1.00 0.57 H new ATOM 0 HB2 GLU A 49 10.024 -1.347 9.055 1.00 0.90 H new ATOM 0 HB3 GLU A 49 9.747 0.068 8.058 1.00 0.90 H new ATOM 0 HG2 GLU A 49 9.882 1.559 9.913 1.00 1.44 H new ATOM 0 HG3 GLU A 49 9.615 0.281 11.082 1.00 1.44 H new ATOM 779 N ASP A 50 7.262 1.422 7.972 1.00 0.37 N ATOM 780 CA ASP A 50 6.537 2.680 7.823 1.00 0.36 C ATOM 781 C ASP A 50 5.038 2.435 7.976 1.00 0.34 C ATOM 782 O ASP A 50 4.375 3.111 8.757 1.00 0.48 O ATOM 783 CB ASP A 50 6.851 3.361 6.478 1.00 0.60 C ATOM 784 CG ASP A 50 7.810 4.539 6.620 1.00 1.28 C ATOM 785 OD1 ASP A 50 7.567 5.381 7.513 1.00 2.58 O ATOM 786 OD2 ASP A 50 8.750 4.593 5.799 1.00 2.24 O ATOM 0 H ASP A 50 7.797 1.143 7.150 1.00 0.37 H new ATOM 0 HA ASP A 50 6.866 3.359 8.609 1.00 0.36 H new ATOM 0 HB2 ASP A 50 7.282 2.628 5.797 1.00 0.60 H new ATOM 0 HB3 ASP A 50 5.922 3.708 6.026 1.00 0.60 H new ATOM 791 N CYS A 51 4.503 1.452 7.245 1.00 0.29 N ATOM 792 CA CYS A 51 3.084 1.098 7.304 1.00 0.29 C ATOM 793 C CYS A 51 2.572 0.953 8.740 1.00 0.32 C ATOM 794 O CYS A 51 1.558 1.546 9.120 1.00 0.46 O ATOM 795 CB CYS A 51 2.852 -0.191 6.522 1.00 0.30 C ATOM 796 SG CYS A 51 1.145 -0.778 6.528 1.00 0.39 S ATOM 0 H CYS A 51 5.043 0.880 6.596 1.00 0.29 H new ATOM 0 HA CYS A 51 2.519 1.914 6.854 1.00 0.29 H new ATOM 0 HB2 CYS A 51 3.165 -0.035 5.490 1.00 0.30 H new ATOM 0 HB3 CYS A 51 3.492 -0.971 6.935 1.00 0.30 H new ATOM 801 N MET A 52 3.291 0.178 9.551 1.00 0.29 N ATOM 802 CA MET A 52 3.000 0.003 10.962 1.00 0.44 C ATOM 803 C MET A 52 3.118 1.333 11.701 1.00 0.48 C ATOM 804 O MET A 52 2.198 1.733 12.405 1.00 0.57 O ATOM 805 CB MET A 52 3.956 -1.037 11.560 1.00 0.55 C ATOM 806 CG MET A 52 3.489 -2.461 11.243 1.00 1.05 C ATOM 807 SD MET A 52 2.150 -3.022 12.328 1.00 1.47 S ATOM 808 CE MET A 52 1.866 -4.689 11.714 1.00 1.69 C ATOM 0 H MET A 52 4.104 -0.352 9.235 1.00 0.29 H new ATOM 0 HA MET A 52 1.976 -0.354 11.074 1.00 0.44 H new ATOM 0 HB2 MET A 52 4.960 -0.883 11.164 1.00 0.55 H new ATOM 0 HB3 MET A 52 4.016 -0.902 12.640 1.00 0.55 H new ATOM 0 HG2 MET A 52 3.153 -2.506 10.207 1.00 1.05 H new ATOM 0 HG3 MET A 52 4.334 -3.144 11.334 1.00 1.05 H new ATOM 0 HE1 MET A 52 1.413 -5.294 12.499 1.00 1.69 H new ATOM 0 HE2 MET A 52 1.198 -4.651 10.854 1.00 1.69 H new ATOM 0 HE3 MET A 52 2.816 -5.134 11.416 1.00 1.69 H new ATOM 818 N ARG A 53 4.252 2.020 11.562 1.00 0.48 N ATOM 819 CA ARG A 53 4.499 3.244 12.313 1.00 0.64 C ATOM 820 C ARG A 53 3.423 4.305 12.025 1.00 0.68 C ATOM 821 O ARG A 53 3.043 5.059 12.918 1.00 0.84 O ATOM 822 CB ARG A 53 5.936 3.731 12.049 1.00 0.78 C ATOM 823 CG ARG A 53 6.671 4.165 13.329 1.00 1.28 C ATOM 824 CD ARG A 53 6.713 5.683 13.489 1.00 2.24 C ATOM 825 NE ARG A 53 7.623 6.274 12.493 1.00 2.67 N ATOM 826 CZ ARG A 53 8.282 7.433 12.633 1.00 3.69 C ATOM 827 NH1 ARG A 53 8.029 8.219 13.686 1.00 4.16 N ATOM 828 NH2 ARG A 53 9.195 7.796 11.724 1.00 4.58 N ATOM 0 H ARG A 53 5.011 1.748 10.937 1.00 0.48 H new ATOM 0 HA ARG A 53 4.421 3.041 13.381 1.00 0.64 H new ATOM 0 HB2 ARG A 53 6.500 2.934 11.566 1.00 0.78 H new ATOM 0 HB3 ARG A 53 5.907 4.569 11.352 1.00 0.78 H new ATOM 0 HG2 ARG A 53 6.178 3.724 14.195 1.00 1.28 H new ATOM 0 HG3 ARG A 53 7.689 3.776 13.310 1.00 1.28 H new ATOM 0 HD2 ARG A 53 5.712 6.097 13.368 1.00 2.24 H new ATOM 0 HD3 ARG A 53 7.045 5.941 14.494 1.00 2.24 H new ATOM 0 HE ARG A 53 7.764 5.758 11.624 1.00 2.67 H new ATOM 0 HH11 ARG A 53 7.336 7.936 14.379 1.00 4.16 H new ATOM 0 HH12 ARG A 53 8.529 9.101 13.795 1.00 4.16 H new ATOM 0 HH21 ARG A 53 9.389 7.191 10.926 1.00 4.58 H new ATOM 0 HH22 ARG A 53 9.697 8.678 11.829 1.00 4.58 H new ATOM 842 N THR A 54 2.917 4.341 10.790 1.00 0.58 N ATOM 843 CA THR A 54 1.784 5.153 10.370 1.00 0.62 C ATOM 844 C THR A 54 0.466 4.646 10.974 1.00 0.67 C ATOM 845 O THR A 54 -0.227 5.406 11.648 1.00 0.93 O ATOM 846 CB THR A 54 1.747 5.197 8.829 1.00 0.62 C ATOM 847 OG1 THR A 54 2.770 6.047 8.355 1.00 0.65 O ATOM 848 CG2 THR A 54 0.405 5.666 8.251 1.00 0.70 C ATOM 0 H THR A 54 3.304 3.782 10.030 1.00 0.58 H new ATOM 0 HA THR A 54 1.907 6.169 10.745 1.00 0.62 H new ATOM 0 HB THR A 54 1.894 4.170 8.494 1.00 0.62 H new ATOM 0 HG1 THR A 54 2.746 6.073 7.376 1.00 0.65 H new ATOM 0 HG21 THR A 54 0.459 5.670 7.162 1.00 0.70 H new ATOM 0 HG22 THR A 54 -0.386 4.989 8.573 1.00 0.70 H new ATOM 0 HG23 THR A 54 0.188 6.673 8.607 1.00 0.70 H new ATOM 856 N CYS A 55 0.067 3.407 10.671 1.00 0.51 N ATOM 857 CA CYS A 55 -1.241 2.877 11.055 1.00 0.64 C ATOM 858 C CYS A 55 -1.095 1.995 12.285 1.00 1.01 C ATOM 859 O CYS A 55 -1.593 2.331 13.359 1.00 2.01 O ATOM 860 CB CYS A 55 -1.874 2.096 9.897 1.00 0.82 C ATOM 861 SG CYS A 55 -2.383 3.122 8.505 1.00 1.83 S ATOM 0 H CYS A 55 0.643 2.744 10.152 1.00 0.51 H new ATOM 0 HA CYS A 55 -1.902 3.710 11.294 1.00 0.64 H new ATOM 0 HB2 CYS A 55 -1.161 1.351 9.543 1.00 0.82 H new ATOM 0 HB3 CYS A 55 -2.742 1.554 10.271 1.00 0.82 H new