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 Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot -77:sc= 0.143 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 24 ASN : amide:sc= -0.33 K(o=-0.33,f=-8.2!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.464 K(o=-0.46,f=-2.3!) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot -12:sc= -1.11! USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 ASN : amide:sc= 0.777 K(o=0.78,f=-7!) USER MOD Single : A 44 ASN : amide:sc= 0.174 K(o=0.17,f=-0.76) USER MOD Single : A 46 LYS NZ :NH3+ 151:sc= -0.102 (180deg=-1.28) USER MOD Single : A 47 SER OG : rot 180:sc= -0.0341 USER MOD Single : A 52 MET CE :methyl 165:sc= -1.29 (180deg=-1.45) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 25 N PRO A 2 -6.518 5.493 9.871 1.00 1.03 N ATOM 26 CA PRO A 2 -7.333 6.034 8.792 1.00 0.94 C ATOM 27 C PRO A 2 -8.202 4.970 8.117 1.00 0.78 C ATOM 28 O PRO A 2 -7.957 3.774 8.259 1.00 0.74 O ATOM 29 CB PRO A 2 -6.344 6.614 7.783 1.00 1.01 C ATOM 30 CG PRO A 2 -5.007 5.922 8.071 1.00 1.11 C ATOM 31 CD PRO A 2 -5.128 5.344 9.475 1.00 1.12 C ATOM 0 HA PRO A 2 -8.026 6.779 9.183 1.00 0.94 H new ATOM 0 HB2 PRO A 2 -6.671 6.425 6.761 1.00 1.01 H new ATOM 0 HB3 PRO A 2 -6.258 7.695 7.895 1.00 1.01 H new ATOM 0 HG2 PRO A 2 -4.809 5.137 7.341 1.00 1.11 H new ATOM 0 HG3 PRO A 2 -4.180 6.630 8.010 1.00 1.11 H new ATOM 0 HD2 PRO A 2 -4.832 4.295 9.488 1.00 1.12 H new ATOM 0 HD3 PRO A 2 -4.470 5.869 10.167 1.00 1.12 H new ATOM 39 N ASP A 3 -9.178 5.412 7.322 1.00 0.80 N ATOM 40 CA ASP A 3 -10.005 4.537 6.500 1.00 0.71 C ATOM 41 C ASP A 3 -9.182 3.935 5.363 1.00 0.65 C ATOM 42 O ASP A 3 -9.306 2.757 5.034 1.00 0.57 O ATOM 43 CB ASP A 3 -11.189 5.335 5.949 1.00 0.88 C ATOM 44 CG ASP A 3 -12.194 4.412 5.277 1.00 2.31 C ATOM 45 OD1 ASP A 3 -11.932 4.054 4.107 1.00 3.61 O ATOM 46 OD2 ASP A 3 -13.198 4.092 5.942 1.00 3.14 O ATOM 0 H ASP A 3 -9.416 6.400 7.232 1.00 0.80 H new ATOM 0 HA ASP A 3 -10.380 3.716 7.110 1.00 0.71 H new ATOM 0 HB2 ASP A 3 -11.674 5.881 6.758 1.00 0.88 H new ATOM 0 HB3 ASP A 3 -10.833 6.076 5.233 1.00 0.88 H new ATOM 51 N PHE A 4 -8.264 4.732 4.800 1.00 0.77 N ATOM 52 CA PHE A 4 -7.450 4.254 3.693 1.00 0.82 C ATOM 53 C PHE A 4 -6.632 3.040 4.125 1.00 0.70 C ATOM 54 O PHE A 4 -6.299 2.192 3.307 1.00 0.79 O ATOM 55 CB PHE A 4 -6.569 5.362 3.098 1.00 0.98 C ATOM 56 CG PHE A 4 -5.342 5.726 3.912 1.00 0.98 C ATOM 57 CD1 PHE A 4 -4.235 4.854 3.924 1.00 0.98 C ATOM 58 CD2 PHE A 4 -5.272 6.940 4.614 1.00 1.06 C ATOM 59 CE1 PHE A 4 -3.125 5.122 4.732 1.00 1.05 C ATOM 60 CE2 PHE A 4 -4.156 7.206 5.426 1.00 1.13 C ATOM 61 CZ PHE A 4 -3.098 6.287 5.508 1.00 1.13 C ATOM 0 H PHE A 4 -8.074 5.691 5.091 1.00 0.77 H new ATOM 0 HA PHE A 4 -8.121 3.943 2.892 1.00 0.82 H new ATOM 0 HB2 PHE A 4 -6.246 5.051 2.104 1.00 0.98 H new ATOM 0 HB3 PHE A 4 -7.178 6.257 2.970 1.00 0.98 H new ATOM 0 HD1 PHE A 4 -4.244 3.970 3.303 1.00 0.98 H new ATOM 0 HD2 PHE A 4 -6.069 7.664 4.531 1.00 1.06 H new ATOM 0 HE1 PHE A 4 -2.293 4.434 4.757 1.00 1.05 H new ATOM 0 HE2 PHE A 4 -4.112 8.125 5.992 1.00 1.13 H new ATOM 0 HZ PHE A 4 -2.265 6.478 6.168 1.00 1.13 H new ATOM 71 N CYS A 5 -6.315 2.913 5.417 1.00 0.60 N ATOM 72 CA CYS A 5 -5.577 1.751 5.885 1.00 0.60 C ATOM 73 C CYS A 5 -6.323 0.449 5.592 1.00 0.56 C ATOM 74 O CYS A 5 -5.732 -0.614 5.707 1.00 0.79 O ATOM 75 CB CYS A 5 -5.251 1.856 7.376 1.00 0.72 C ATOM 76 SG CYS A 5 -3.511 2.152 7.741 1.00 1.25 S ATOM 0 H CYS A 5 -6.555 3.590 6.141 1.00 0.60 H new ATOM 0 HA CYS A 5 -4.638 1.731 5.332 1.00 0.60 H new ATOM 0 HB2 CYS A 5 -5.842 2.663 7.808 1.00 0.72 H new ATOM 0 HB3 CYS A 5 -5.561 0.934 7.869 1.00 0.72 H new ATOM 81 N LEU A 6 -7.614 0.499 5.256 1.00 0.47 N ATOM 82 CA LEU A 6 -8.379 -0.678 4.890 1.00 0.56 C ATOM 83 C LEU A 6 -8.619 -0.745 3.371 1.00 0.64 C ATOM 84 O LEU A 6 -9.111 -1.767 2.897 1.00 0.89 O ATOM 85 CB LEU A 6 -9.687 -0.716 5.701 1.00 0.60 C ATOM 86 CG LEU A 6 -9.486 -0.397 7.208 1.00 0.57 C ATOM 87 CD1 LEU A 6 -9.973 1.011 7.558 1.00 0.53 C ATOM 88 CD2 LEU A 6 -10.148 -1.399 8.163 1.00 0.83 C ATOM 0 H LEU A 6 -8.153 1.364 5.232 1.00 0.47 H new ATOM 0 HA LEU A 6 -7.805 -1.570 5.139 1.00 0.56 H new ATOM 0 HB2 LEU A 6 -10.391 -0.000 5.276 1.00 0.60 H new ATOM 0 HB3 LEU A 6 -10.138 -1.703 5.603 1.00 0.60 H new ATOM 0 HG LEU A 6 -8.408 -0.473 7.354 1.00 0.57 H new ATOM 0 HD11 LEU A 6 -9.816 1.197 8.620 1.00 0.53 H new ATOM 0 HD12 LEU A 6 -9.416 1.744 6.975 1.00 0.53 H new ATOM 0 HD13 LEU A 6 -11.035 1.096 7.328 1.00 0.53 H new ATOM 0 HD21 LEU A 6 -9.957 -1.100 9.194 1.00 0.83 H new ATOM 0 HD22 LEU A 6 -11.223 -1.417 7.983 1.00 0.83 H new ATOM 0 HD23 LEU A 6 -9.735 -2.393 7.991 1.00 0.83 H new ATOM 100 N GLU A 7 -8.292 0.305 2.597 1.00 0.62 N ATOM 101 CA GLU A 7 -8.559 0.324 1.167 1.00 0.79 C ATOM 102 C GLU A 7 -7.675 -0.693 0.430 1.00 0.59 C ATOM 103 O GLU A 7 -6.571 -0.986 0.890 1.00 0.51 O ATOM 104 CB GLU A 7 -8.432 1.748 0.596 1.00 1.11 C ATOM 105 CG GLU A 7 -7.007 2.308 0.444 1.00 1.10 C ATOM 106 CD GLU A 7 -6.689 2.971 -0.896 1.00 1.78 C ATOM 107 OE1 GLU A 7 -7.620 3.518 -1.523 1.00 2.71 O ATOM 108 OE2 GLU A 7 -5.481 3.003 -1.226 1.00 2.70 O ATOM 0 H GLU A 7 -7.841 1.149 2.949 1.00 0.62 H new ATOM 0 HA GLU A 7 -9.592 0.017 1.005 1.00 0.79 H new ATOM 0 HB2 GLU A 7 -8.911 1.766 -0.383 1.00 1.11 H new ATOM 0 HB3 GLU A 7 -8.996 2.424 1.239 1.00 1.11 H new ATOM 0 HG2 GLU A 7 -6.837 3.036 1.237 1.00 1.10 H new ATOM 0 HG3 GLU A 7 -6.299 1.494 0.602 1.00 1.10 H new ATOM 115 N PRO A 8 -8.126 -1.251 -0.702 1.00 0.65 N ATOM 116 CA PRO A 8 -7.311 -2.168 -1.476 1.00 0.50 C ATOM 117 C PRO A 8 -6.220 -1.405 -2.246 1.00 0.46 C ATOM 118 O PRO A 8 -6.392 -0.225 -2.545 1.00 0.69 O ATOM 119 CB PRO A 8 -8.285 -2.894 -2.404 1.00 0.75 C ATOM 120 CG PRO A 8 -9.489 -1.958 -2.532 1.00 1.09 C ATOM 121 CD PRO A 8 -9.434 -1.052 -1.301 1.00 0.93 C ATOM 0 HA PRO A 8 -6.776 -2.882 -0.849 1.00 0.50 H new ATOM 0 HB2 PRO A 8 -7.832 -3.088 -3.376 1.00 0.75 H new ATOM 0 HB3 PRO A 8 -8.578 -3.859 -1.990 1.00 0.75 H new ATOM 0 HG2 PRO A 8 -9.437 -1.375 -3.451 1.00 1.09 H new ATOM 0 HG3 PRO A 8 -10.422 -2.521 -2.564 1.00 1.09 H new ATOM 0 HD2 PRO A 8 -9.578 -0.008 -1.580 1.00 0.93 H new ATOM 0 HD3 PRO A 8 -10.226 -1.306 -0.597 1.00 0.93 H new ATOM 129 N PRO A 9 -5.104 -2.067 -2.587 1.00 0.51 N ATOM 130 CA PRO A 9 -4.002 -1.445 -3.304 1.00 0.76 C ATOM 131 C PRO A 9 -4.422 -1.108 -4.738 1.00 0.76 C ATOM 132 O PRO A 9 -5.018 -1.938 -5.423 1.00 1.13 O ATOM 133 CB PRO A 9 -2.870 -2.473 -3.290 1.00 0.98 C ATOM 134 CG PRO A 9 -3.554 -3.819 -3.071 1.00 0.93 C ATOM 135 CD PRO A 9 -4.859 -3.480 -2.351 1.00 0.64 C ATOM 0 HA PRO A 9 -3.691 -0.508 -2.842 1.00 0.76 H new ATOM 0 HB2 PRO A 9 -2.316 -2.461 -4.229 1.00 0.98 H new ATOM 0 HB3 PRO A 9 -2.155 -2.261 -2.495 1.00 0.98 H new ATOM 0 HG2 PRO A 9 -3.744 -4.325 -4.018 1.00 0.93 H new ATOM 0 HG3 PRO A 9 -2.933 -4.486 -2.472 1.00 0.93 H new ATOM 0 HD2 PRO A 9 -5.681 -4.085 -2.732 1.00 0.64 H new ATOM 0 HD3 PRO A 9 -4.779 -3.687 -1.284 1.00 0.64 H new ATOM 143 N TYR A 10 -4.097 0.103 -5.203 1.00 0.63 N ATOM 144 CA TYR A 10 -4.504 0.617 -6.504 1.00 0.60 C ATOM 145 C TYR A 10 -3.280 0.749 -7.418 1.00 0.63 C ATOM 146 O TYR A 10 -2.423 1.596 -7.167 1.00 0.75 O ATOM 147 CB TYR A 10 -5.159 1.981 -6.275 1.00 0.64 C ATOM 148 CG TYR A 10 -5.992 2.508 -7.422 1.00 1.04 C ATOM 149 CD1 TYR A 10 -5.421 3.325 -8.416 1.00 1.13 C ATOM 150 CD2 TYR A 10 -7.378 2.260 -7.431 1.00 1.82 C ATOM 151 CE1 TYR A 10 -6.243 3.909 -9.396 1.00 1.73 C ATOM 152 CE2 TYR A 10 -8.192 2.824 -8.428 1.00 2.44 C ATOM 153 CZ TYR A 10 -7.622 3.648 -9.413 1.00 2.33 C ATOM 154 OH TYR A 10 -8.411 4.271 -10.331 1.00 2.98 O ATOM 0 H TYR A 10 -3.531 0.763 -4.670 1.00 0.63 H new ATOM 0 HA TYR A 10 -5.208 -0.060 -6.988 1.00 0.60 H new ATOM 0 HB2 TYR A 10 -5.792 1.916 -5.390 1.00 0.64 H new ATOM 0 HB3 TYR A 10 -4.377 2.707 -6.054 1.00 0.64 H new ATOM 0 HD1 TYR A 10 -4.356 3.503 -8.426 1.00 1.13 H new ATOM 0 HD2 TYR A 10 -7.817 1.634 -6.669 1.00 1.82 H new ATOM 0 HE1 TYR A 10 -5.811 4.562 -10.140 1.00 1.73 H new ATOM 0 HE2 TYR A 10 -9.253 2.625 -8.437 1.00 2.44 H new ATOM 0 HH TYR A 10 -9.340 3.983 -10.213 1.00 2.98 H new ATOM 164 N THR A 11 -3.183 -0.060 -8.481 1.00 0.60 N ATOM 165 CA THR A 11 -2.008 0.002 -9.358 1.00 0.63 C ATOM 166 C THR A 11 -2.141 1.229 -10.260 1.00 0.79 C ATOM 167 O THR A 11 -1.145 1.857 -10.618 1.00 0.98 O ATOM 168 CB THR A 11 -1.814 -1.329 -10.115 1.00 0.56 C ATOM 169 OG1 THR A 11 -1.127 -2.255 -9.294 1.00 0.63 O ATOM 170 CG2 THR A 11 -1.028 -1.243 -11.423 1.00 0.64 C ATOM 0 H THR A 11 -3.885 -0.749 -8.750 1.00 0.60 H new ATOM 0 HA THR A 11 -1.093 0.124 -8.778 1.00 0.63 H new ATOM 0 HB THR A 11 -2.830 -1.636 -10.365 1.00 0.56 H new ATOM 0 HG1 THR A 11 -0.174 -2.029 -9.272 1.00 0.63 H new ATOM 0 HG21 THR A 11 -0.953 -2.235 -11.868 1.00 0.64 H new ATOM 0 HG22 THR A 11 -1.542 -0.573 -12.113 1.00 0.64 H new ATOM 0 HG23 THR A 11 -0.028 -0.859 -11.222 1.00 0.64 H new ATOM 178 N GLY A 12 -3.389 1.583 -10.587 1.00 0.81 N ATOM 179 CA GLY A 12 -3.709 2.703 -11.445 1.00 1.04 C ATOM 180 C GLY A 12 -3.308 2.430 -12.891 1.00 0.87 C ATOM 181 O GLY A 12 -2.714 1.397 -13.200 1.00 0.87 O ATOM 0 H GLY A 12 -4.212 1.083 -10.251 1.00 0.81 H new ATOM 0 HA2 GLY A 12 -4.779 2.907 -11.395 1.00 1.04 H new ATOM 0 HA3 GLY A 12 -3.197 3.596 -11.086 1.00 1.04 H new ATOM 185 N PRO A 13 -3.631 3.357 -13.800 1.00 0.88 N ATOM 186 CA PRO A 13 -3.232 3.260 -15.188 1.00 0.90 C ATOM 187 C PRO A 13 -1.750 3.652 -15.298 1.00 0.89 C ATOM 188 O PRO A 13 -1.407 4.703 -15.839 1.00 1.78 O ATOM 189 CB PRO A 13 -4.195 4.189 -15.930 1.00 1.11 C ATOM 190 CG PRO A 13 -4.580 5.252 -14.896 1.00 1.15 C ATOM 191 CD PRO A 13 -4.327 4.603 -13.532 1.00 1.00 C ATOM 0 HA PRO A 13 -3.296 2.261 -15.620 1.00 0.90 H new ATOM 0 HB2 PRO A 13 -3.720 4.638 -16.802 1.00 1.11 H new ATOM 0 HB3 PRO A 13 -5.071 3.648 -16.288 1.00 1.11 H new ATOM 0 HG2 PRO A 13 -3.981 6.155 -15.019 1.00 1.15 H new ATOM 0 HG3 PRO A 13 -5.624 5.545 -15.004 1.00 1.15 H new ATOM 0 HD2 PRO A 13 -3.728 5.255 -12.896 1.00 1.00 H new ATOM 0 HD3 PRO A 13 -5.265 4.420 -13.008 1.00 1.00 H new ATOM 199 N CYS A 14 -0.879 2.802 -14.749 1.00 0.62 N ATOM 200 CA CYS A 14 0.575 2.897 -14.801 1.00 0.64 C ATOM 201 C CYS A 14 1.097 1.566 -15.369 1.00 0.80 C ATOM 202 O CYS A 14 0.426 0.545 -15.233 1.00 1.34 O ATOM 203 CB CYS A 14 1.142 3.091 -13.388 1.00 1.16 C ATOM 204 SG CYS A 14 0.800 4.589 -12.413 1.00 1.89 S ATOM 0 H CYS A 14 -1.192 1.983 -14.227 1.00 0.62 H new ATOM 0 HA CYS A 14 0.878 3.742 -15.418 1.00 0.64 H new ATOM 0 HB2 CYS A 14 0.802 2.243 -12.793 1.00 1.16 H new ATOM 0 HB3 CYS A 14 2.226 3.009 -13.469 1.00 1.16 H new ATOM 209 N LYS A 15 2.280 1.571 -15.997 1.00 0.83 N ATOM 210 CA LYS A 15 2.911 0.390 -16.606 1.00 0.98 C ATOM 211 C LYS A 15 4.233 -0.002 -15.936 1.00 1.01 C ATOM 212 O LYS A 15 4.720 -1.109 -16.159 1.00 1.99 O ATOM 213 CB LYS A 15 3.150 0.644 -18.103 1.00 1.23 C ATOM 214 CG LYS A 15 1.905 0.281 -18.917 1.00 1.57 C ATOM 215 CD LYS A 15 2.044 0.684 -20.396 1.00 2.06 C ATOM 216 CE LYS A 15 2.121 -0.504 -21.373 1.00 2.92 C ATOM 217 NZ LYS A 15 3.481 -1.071 -21.500 1.00 3.97 N ATOM 0 H LYS A 15 2.840 2.417 -16.099 1.00 0.83 H new ATOM 0 HA LYS A 15 2.223 -0.443 -16.462 1.00 0.98 H new ATOM 0 HB2 LYS A 15 3.403 1.692 -18.264 1.00 1.23 H new ATOM 0 HB3 LYS A 15 4.000 0.054 -18.446 1.00 1.23 H new ATOM 0 HG2 LYS A 15 1.728 -0.792 -18.849 1.00 1.57 H new ATOM 0 HG3 LYS A 15 1.034 0.776 -18.487 1.00 1.57 H new ATOM 0 HD2 LYS A 15 1.196 1.311 -20.671 1.00 2.06 H new ATOM 0 HD3 LYS A 15 2.941 1.293 -20.512 1.00 2.06 H new ATOM 0 HE2 LYS A 15 1.439 -1.286 -21.038 1.00 2.92 H new ATOM 0 HE3 LYS A 15 1.777 -0.180 -22.355 1.00 2.92 H new ATOM 0 HZ1 LYS A 15 3.465 -1.866 -22.171 1.00 3.97 H new ATOM 0 HZ2 LYS A 15 4.132 -0.338 -21.847 1.00 3.97 H new ATOM 0 HZ3 LYS A 15 3.804 -1.409 -20.571 1.00 3.97 H new ATOM 231 N ALA A 16 4.839 0.904 -15.163 1.00 0.92 N ATOM 232 CA ALA A 16 6.049 0.616 -14.404 1.00 0.92 C ATOM 233 C ALA A 16 5.800 -0.498 -13.373 1.00 0.93 C ATOM 234 O ALA A 16 4.683 -0.998 -13.245 1.00 0.94 O ATOM 235 CB ALA A 16 6.528 1.915 -13.748 1.00 0.90 C ATOM 0 H ALA A 16 4.499 1.859 -15.049 1.00 0.92 H new ATOM 0 HA ALA A 16 6.830 0.247 -15.068 1.00 0.92 H new ATOM 0 HB1 ALA A 16 7.434 1.720 -13.174 1.00 0.90 H new ATOM 0 HB2 ALA A 16 6.739 2.656 -14.519 1.00 0.90 H new ATOM 0 HB3 ALA A 16 5.752 2.294 -13.083 1.00 0.90 H new ATOM 241 N ARG A 17 6.842 -0.903 -12.641 1.00 1.05 N ATOM 242 CA ARG A 17 6.760 -1.927 -11.614 1.00 1.12 C ATOM 243 C ARG A 17 7.619 -1.540 -10.420 1.00 1.07 C ATOM 244 O ARG A 17 8.831 -1.385 -10.554 1.00 1.59 O ATOM 245 CB ARG A 17 7.251 -3.240 -12.208 1.00 1.42 C ATOM 246 CG ARG A 17 7.253 -4.370 -11.170 1.00 2.88 C ATOM 247 CD ARG A 17 7.517 -5.752 -11.772 1.00 3.48 C ATOM 248 NE ARG A 17 8.952 -5.967 -12.025 1.00 5.00 N ATOM 249 CZ ARG A 17 9.634 -5.594 -13.119 1.00 5.92 C ATOM 250 NH1 ARG A 17 8.998 -5.027 -14.150 1.00 5.40 N ATOM 251 NH2 ARG A 17 10.956 -5.785 -13.170 1.00 7.74 N ATOM 0 H ARG A 17 7.779 -0.517 -12.753 1.00 1.05 H new ATOM 0 HA ARG A 17 5.730 -2.033 -11.273 1.00 1.12 H new ATOM 0 HB2 ARG A 17 6.615 -3.519 -13.048 1.00 1.42 H new ATOM 0 HB3 ARG A 17 8.259 -3.106 -12.602 1.00 1.42 H new ATOM 0 HG2 ARG A 17 8.012 -4.159 -10.417 1.00 2.88 H new ATOM 0 HG3 ARG A 17 6.291 -4.383 -10.658 1.00 2.88 H new ATOM 0 HD2 ARG A 17 7.147 -6.522 -11.095 1.00 3.48 H new ATOM 0 HD3 ARG A 17 6.963 -5.855 -12.705 1.00 3.48 H new ATOM 0 HE ARG A 17 9.480 -6.447 -11.296 1.00 5.00 H new ATOM 0 HH11 ARG A 17 7.990 -4.876 -14.107 1.00 5.40 H new ATOM 0 HH12 ARG A 17 9.521 -4.745 -14.979 1.00 5.40 H new ATOM 0 HH21 ARG A 17 11.440 -6.212 -12.380 1.00 7.74 H new ATOM 0 HH22 ARG A 17 11.480 -5.504 -13.999 1.00 7.74 H new ATOM 265 N ILE A 18 6.982 -1.420 -9.261 1.00 0.61 N ATOM 266 CA ILE A 18 7.571 -1.050 -7.989 1.00 0.51 C ATOM 267 C ILE A 18 6.838 -1.864 -6.930 1.00 0.30 C ATOM 268 O ILE A 18 5.636 -1.697 -6.748 1.00 0.23 O ATOM 269 CB ILE A 18 7.395 0.464 -7.754 1.00 0.53 C ATOM 270 CG1 ILE A 18 8.051 1.230 -8.912 1.00 0.81 C ATOM 271 CG2 ILE A 18 8.008 0.896 -6.414 1.00 0.63 C ATOM 272 CD1 ILE A 18 8.037 2.751 -8.747 1.00 0.87 C ATOM 0 H ILE A 18 5.979 -1.590 -9.185 1.00 0.61 H new ATOM 0 HA ILE A 18 8.641 -1.255 -7.957 1.00 0.51 H new ATOM 0 HB ILE A 18 6.330 0.692 -7.716 1.00 0.53 H new ATOM 0 HG12 ILE A 18 9.084 0.897 -9.014 1.00 0.81 H new ATOM 0 HG13 ILE A 18 7.539 0.972 -9.839 1.00 0.81 H new ATOM 0 HG21 ILE A 18 7.867 1.968 -6.278 1.00 0.63 H new ATOM 0 HG22 ILE A 18 7.519 0.360 -5.601 1.00 0.63 H new ATOM 0 HG23 ILE A 18 9.074 0.667 -6.411 1.00 0.63 H new ATOM 0 HD11 ILE A 18 8.519 3.215 -9.607 1.00 0.87 H new ATOM 0 HD12 ILE A 18 7.007 3.100 -8.677 1.00 0.87 H new ATOM 0 HD13 ILE A 18 8.575 3.023 -7.839 1.00 0.87 H new ATOM 284 N ILE A 19 7.543 -2.758 -6.242 1.00 0.33 N ATOM 285 CA ILE A 19 6.983 -3.470 -5.108 1.00 0.34 C ATOM 286 C ILE A 19 6.643 -2.440 -4.022 1.00 0.40 C ATOM 287 O ILE A 19 7.500 -1.666 -3.592 1.00 0.54 O ATOM 288 CB ILE A 19 7.956 -4.562 -4.632 1.00 0.45 C ATOM 289 CG1 ILE A 19 8.292 -5.570 -5.750 1.00 0.45 C ATOM 290 CG2 ILE A 19 7.407 -5.292 -3.397 1.00 0.53 C ATOM 291 CD1 ILE A 19 7.108 -6.418 -6.235 1.00 0.46 C ATOM 0 H ILE A 19 8.509 -3.004 -6.456 1.00 0.33 H new ATOM 0 HA ILE A 19 6.065 -3.990 -5.380 1.00 0.34 H new ATOM 0 HB ILE A 19 8.883 -4.059 -4.356 1.00 0.45 H new ATOM 0 HG12 ILE A 19 8.701 -5.024 -6.600 1.00 0.45 H new ATOM 0 HG13 ILE A 19 9.076 -6.238 -5.393 1.00 0.45 H new ATOM 0 HG21 ILE A 19 8.115 -6.058 -3.083 1.00 0.53 H new ATOM 0 HG22 ILE A 19 7.262 -4.578 -2.587 1.00 0.53 H new ATOM 0 HG23 ILE A 19 6.454 -5.759 -3.644 1.00 0.53 H new ATOM 0 HD11 ILE A 19 7.443 -7.095 -7.020 1.00 0.46 H new ATOM 0 HD12 ILE A 19 6.710 -6.997 -5.402 1.00 0.46 H new ATOM 0 HD13 ILE A 19 6.329 -5.764 -6.628 1.00 0.46 H new ATOM 303 N ARG A 20 5.373 -2.395 -3.631 1.00 0.40 N ATOM 304 CA ARG A 20 4.814 -1.522 -2.616 1.00 0.50 C ATOM 305 C ARG A 20 4.091 -2.391 -1.600 1.00 0.53 C ATOM 306 O ARG A 20 3.983 -3.604 -1.789 1.00 0.52 O ATOM 307 CB ARG A 20 3.822 -0.562 -3.277 1.00 0.60 C ATOM 308 CG ARG A 20 4.500 0.658 -3.899 1.00 0.60 C ATOM 309 CD ARG A 20 5.021 1.619 -2.824 1.00 1.02 C ATOM 310 NE ARG A 20 4.929 3.018 -3.283 1.00 1.94 N ATOM 311 CZ ARG A 20 4.795 4.082 -2.469 1.00 2.95 C ATOM 312 NH1 ARG A 20 4.894 3.912 -1.150 1.00 3.38 N ATOM 313 NH2 ARG A 20 4.569 5.297 -2.984 1.00 3.87 N ATOM 0 H ARG A 20 4.668 -3.006 -4.042 1.00 0.40 H new ATOM 0 HA ARG A 20 5.597 -0.943 -2.125 1.00 0.50 H new ATOM 0 HB2 ARG A 20 3.267 -1.096 -4.048 1.00 0.60 H new ATOM 0 HB3 ARG A 20 3.097 -0.229 -2.535 1.00 0.60 H new ATOM 0 HG2 ARG A 20 5.327 0.334 -4.531 1.00 0.60 H new ATOM 0 HG3 ARG A 20 3.793 1.180 -4.543 1.00 0.60 H new ATOM 0 HD2 ARG A 20 4.445 1.494 -1.907 1.00 1.02 H new ATOM 0 HD3 ARG A 20 6.057 1.377 -2.585 1.00 1.02 H new ATOM 0 HE ARG A 20 4.970 3.191 -4.287 1.00 1.94 H new ATOM 0 HH11 ARG A 20 5.070 2.983 -0.767 1.00 3.38 H new ATOM 0 HH12 ARG A 20 4.794 4.711 -0.524 1.00 3.38 H new ATOM 0 HH21 ARG A 20 4.498 5.418 -3.994 1.00 3.87 H new ATOM 0 HH22 ARG A 20 4.468 6.102 -2.366 1.00 3.87 H new ATOM 327 N TYR A 21 3.612 -1.763 -0.524 1.00 0.58 N ATOM 328 CA TYR A 21 2.955 -2.440 0.575 1.00 0.56 C ATOM 329 C TYR A 21 1.752 -1.618 1.019 1.00 0.47 C ATOM 330 O TYR A 21 1.625 -0.456 0.635 1.00 0.44 O ATOM 331 CB TYR A 21 3.915 -2.629 1.764 1.00 0.55 C ATOM 332 CG TYR A 21 5.320 -3.140 1.486 1.00 0.65 C ATOM 333 CD1 TYR A 21 6.211 -2.397 0.689 1.00 0.59 C ATOM 334 CD2 TYR A 21 5.792 -4.313 2.106 1.00 0.80 C ATOM 335 CE1 TYR A 21 7.413 -2.959 0.258 1.00 0.73 C ATOM 336 CE2 TYR A 21 7.037 -4.849 1.736 1.00 0.99 C ATOM 337 CZ TYR A 21 7.831 -4.198 0.774 1.00 0.94 C ATOM 338 OH TYR A 21 8.954 -4.771 0.272 1.00 1.26 O ATOM 0 H TYR A 21 3.675 -0.753 -0.398 1.00 0.58 H new ATOM 0 HA TYR A 21 2.635 -3.425 0.235 1.00 0.56 H new ATOM 0 HB2 TYR A 21 4.006 -1.669 2.273 1.00 0.55 H new ATOM 0 HB3 TYR A 21 3.444 -3.318 2.465 1.00 0.55 H new ATOM 0 HD1 TYR A 21 5.962 -1.384 0.409 1.00 0.59 H new ATOM 0 HD2 TYR A 21 5.198 -4.800 2.865 1.00 0.80 H new ATOM 0 HE1 TYR A 21 8.021 -2.443 -0.471 1.00 0.73 H new ATOM 0 HE2 TYR A 21 7.386 -5.764 2.192 1.00 0.99 H new ATOM 0 HH TYR A 21 9.118 -5.623 0.727 1.00 1.26 H new ATOM 348 N PHE A 22 0.893 -2.223 1.835 1.00 0.43 N ATOM 349 CA PHE A 22 -0.401 -1.674 2.236 1.00 0.43 C ATOM 350 C PHE A 22 -0.845 -2.346 3.530 1.00 0.41 C ATOM 351 O PHE A 22 -0.502 -3.504 3.750 1.00 0.42 O ATOM 352 CB PHE A 22 -1.446 -1.900 1.135 1.00 0.48 C ATOM 353 CG PHE A 22 -1.834 -3.346 0.889 1.00 0.42 C ATOM 354 CD1 PHE A 22 -1.078 -4.123 -0.002 1.00 0.52 C ATOM 355 CD2 PHE A 22 -2.993 -3.885 1.477 1.00 0.87 C ATOM 356 CE1 PHE A 22 -1.499 -5.417 -0.345 1.00 0.54 C ATOM 357 CE2 PHE A 22 -3.409 -5.186 1.149 1.00 0.84 C ATOM 358 CZ PHE A 22 -2.678 -5.940 0.215 1.00 0.39 C ATOM 0 H PHE A 22 1.083 -3.136 2.248 1.00 0.43 H new ATOM 0 HA PHE A 22 -0.304 -0.600 2.395 1.00 0.43 H new ATOM 0 HB2 PHE A 22 -2.345 -1.339 1.391 1.00 0.48 H new ATOM 0 HB3 PHE A 22 -1.064 -1.481 0.204 1.00 0.48 H new ATOM 0 HD1 PHE A 22 -0.168 -3.723 -0.426 1.00 0.52 H new ATOM 0 HD2 PHE A 22 -3.563 -3.298 2.181 1.00 0.87 H new ATOM 0 HE1 PHE A 22 -0.919 -6.009 -1.037 1.00 0.54 H new ATOM 0 HE2 PHE A 22 -4.289 -5.606 1.614 1.00 0.84 H new ATOM 0 HZ PHE A 22 -3.022 -6.922 -0.073 1.00 0.39 H new ATOM 368 N TYR A 23 -1.600 -1.655 4.386 1.00 0.39 N ATOM 369 CA TYR A 23 -2.151 -2.283 5.579 1.00 0.34 C ATOM 370 C TYR A 23 -3.285 -3.188 5.111 1.00 0.55 C ATOM 371 O TYR A 23 -4.254 -2.705 4.528 1.00 0.75 O ATOM 372 CB TYR A 23 -2.615 -1.222 6.585 1.00 0.34 C ATOM 373 CG TYR A 23 -3.127 -1.767 7.915 1.00 0.44 C ATOM 374 CD1 TYR A 23 -4.418 -2.319 8.033 1.00 0.59 C ATOM 375 CD2 TYR A 23 -2.342 -1.608 9.071 1.00 0.59 C ATOM 376 CE1 TYR A 23 -4.914 -2.700 9.293 1.00 0.72 C ATOM 377 CE2 TYR A 23 -2.841 -1.986 10.331 1.00 0.72 C ATOM 378 CZ TYR A 23 -4.109 -2.576 10.435 1.00 0.71 C ATOM 379 OH TYR A 23 -4.637 -2.861 11.663 1.00 0.87 O ATOM 0 H TYR A 23 -1.840 -0.670 4.274 1.00 0.39 H new ATOM 0 HA TYR A 23 -1.403 -2.876 6.106 1.00 0.34 H new ATOM 0 HB2 TYR A 23 -1.784 -0.545 6.784 1.00 0.34 H new ATOM 0 HB3 TYR A 23 -3.406 -0.629 6.125 1.00 0.34 H new ATOM 0 HD1 TYR A 23 -5.029 -2.450 7.152 1.00 0.59 H new ATOM 0 HD2 TYR A 23 -1.348 -1.192 8.991 1.00 0.59 H new ATOM 0 HE1 TYR A 23 -5.918 -3.089 9.381 1.00 0.72 H new ATOM 0 HE2 TYR A 23 -2.247 -1.822 11.218 1.00 0.72 H new ATOM 0 HH TYR A 23 -3.953 -2.728 12.352 1.00 0.87 H new ATOM 389 N ASN A 24 -3.167 -4.501 5.312 1.00 0.58 N ATOM 390 CA ASN A 24 -4.235 -5.408 4.937 1.00 0.75 C ATOM 391 C ASN A 24 -5.195 -5.537 6.096 1.00 0.72 C ATOM 392 O ASN A 24 -4.947 -6.322 7.005 1.00 0.95 O ATOM 393 CB ASN A 24 -3.673 -6.778 4.585 1.00 1.01 C ATOM 394 CG ASN A 24 -4.717 -7.716 4.005 1.00 1.09 C ATOM 395 OD1 ASN A 24 -5.906 -7.425 4.017 1.00 1.19 O ATOM 396 ND2 ASN A 24 -4.275 -8.842 3.465 1.00 1.05 N ATOM 0 H ASN A 24 -2.350 -4.949 5.728 1.00 0.58 H new ATOM 0 HA ASN A 24 -4.752 -5.012 4.063 1.00 0.75 H new ATOM 0 HB2 ASN A 24 -2.861 -6.658 3.867 1.00 1.01 H new ATOM 0 HB3 ASN A 24 -3.244 -7.229 5.479 1.00 1.01 H new ATOM 0 HD21 ASN A 24 -4.932 -9.497 3.042 1.00 1.05 H new ATOM 0 HD22 ASN A 24 -3.277 -9.054 3.472 1.00 1.05 H new ATOM 403 N ALA A 25 -6.330 -4.848 6.042 1.00 0.54 N ATOM 404 CA ALA A 25 -7.363 -5.011 7.052 1.00 0.58 C ATOM 405 C ALA A 25 -7.899 -6.442 7.154 1.00 0.85 C ATOM 406 O ALA A 25 -8.605 -6.744 8.112 1.00 0.93 O ATOM 407 CB ALA A 25 -8.496 -4.030 6.777 1.00 0.49 C ATOM 0 H ALA A 25 -6.555 -4.174 5.311 1.00 0.54 H new ATOM 0 HA ALA A 25 -6.905 -4.798 8.018 1.00 0.58 H new ATOM 0 HB1 ALA A 25 -9.272 -4.150 7.533 1.00 0.49 H new ATOM 0 HB2 ALA A 25 -8.111 -3.011 6.811 1.00 0.49 H new ATOM 0 HB3 ALA A 25 -8.916 -4.227 5.791 1.00 0.49 H new ATOM 413 N LYS A 26 -7.574 -7.328 6.202 1.00 1.08 N ATOM 414 CA LYS A 26 -8.038 -8.711 6.254 1.00 1.35 C ATOM 415 C LYS A 26 -7.029 -9.587 7.006 1.00 1.43 C ATOM 416 O LYS A 26 -7.419 -10.570 7.630 1.00 1.84 O ATOM 417 CB LYS A 26 -8.305 -9.227 4.833 1.00 1.50 C ATOM 418 CG LYS A 26 -9.153 -10.507 4.850 1.00 1.92 C ATOM 419 CD LYS A 26 -9.096 -11.249 3.508 1.00 2.09 C ATOM 420 CE LYS A 26 -9.751 -10.455 2.366 1.00 2.21 C ATOM 421 NZ LYS A 26 -10.642 -11.302 1.545 1.00 2.95 N ATOM 0 H LYS A 26 -6.994 -7.108 5.392 1.00 1.08 H new ATOM 0 HA LYS A 26 -8.977 -8.758 6.805 1.00 1.35 H new ATOM 0 HB2 LYS A 26 -8.817 -8.457 4.255 1.00 1.50 H new ATOM 0 HB3 LYS A 26 -7.357 -9.424 4.332 1.00 1.50 H new ATOM 0 HG2 LYS A 26 -8.801 -11.165 5.644 1.00 1.92 H new ATOM 0 HG3 LYS A 26 -10.188 -10.254 5.081 1.00 1.92 H new ATOM 0 HD2 LYS A 26 -8.056 -11.453 3.254 1.00 2.09 H new ATOM 0 HD3 LYS A 26 -9.595 -12.213 3.608 1.00 2.09 H new ATOM 0 HE2 LYS A 26 -10.322 -9.625 2.782 1.00 2.21 H new ATOM 0 HE3 LYS A 26 -8.976 -10.023 1.733 1.00 2.21 H new ATOM 0 HZ1 LYS A 26 -11.064 -10.729 0.786 1.00 2.95 H new ATOM 0 HZ2 LYS A 26 -10.093 -12.080 1.127 1.00 2.95 H new ATOM 0 HZ3 LYS A 26 -11.397 -11.694 2.143 1.00 2.95 H new ATOM 435 N ALA A 27 -5.736 -9.245 6.934 1.00 1.11 N ATOM 436 CA ALA A 27 -4.661 -9.981 7.602 1.00 1.20 C ATOM 437 C ALA A 27 -4.147 -9.231 8.837 1.00 1.23 C ATOM 438 O ALA A 27 -3.339 -9.764 9.592 1.00 1.62 O ATOM 439 CB ALA A 27 -3.527 -10.255 6.608 1.00 1.12 C ATOM 0 H ALA A 27 -5.406 -8.439 6.403 1.00 1.11 H new ATOM 0 HA ALA A 27 -5.060 -10.933 7.953 1.00 1.20 H new ATOM 0 HB1 ALA A 27 -2.729 -10.803 7.109 1.00 1.12 H new ATOM 0 HB2 ALA A 27 -3.908 -10.848 5.776 1.00 1.12 H new ATOM 0 HB3 ALA A 27 -3.137 -9.309 6.231 1.00 1.12 H new ATOM 445 N GLY A 28 -4.587 -7.985 9.028 1.00 1.04 N ATOM 446 CA GLY A 28 -4.152 -7.100 10.091 1.00 1.10 C ATOM 447 C GLY A 28 -2.655 -6.783 10.025 1.00 1.06 C ATOM 448 O GLY A 28 -2.067 -6.471 11.058 1.00 2.02 O ATOM 0 H GLY A 28 -5.283 -7.556 8.418 1.00 1.04 H new ATOM 0 HA2 GLY A 28 -4.718 -6.170 10.038 1.00 1.10 H new ATOM 0 HA3 GLY A 28 -4.380 -7.557 11.054 1.00 1.10 H new ATOM 452 N LEU A 29 -2.029 -6.848 8.839 1.00 0.54 N ATOM 453 CA LEU A 29 -0.570 -6.763 8.708 1.00 0.66 C ATOM 454 C LEU A 29 -0.179 -6.132 7.368 1.00 0.70 C ATOM 455 O LEU A 29 -1.029 -6.053 6.478 1.00 0.88 O ATOM 456 CB LEU A 29 0.016 -8.174 8.892 1.00 0.85 C ATOM 457 CG LEU A 29 1.519 -8.251 9.218 1.00 1.33 C ATOM 458 CD1 LEU A 29 2.436 -8.154 7.988 1.00 2.68 C ATOM 459 CD2 LEU A 29 1.923 -7.246 10.306 1.00 2.67 C ATOM 0 H LEU A 29 -2.518 -6.960 7.951 1.00 0.54 H new ATOM 0 HA LEU A 29 -0.156 -6.112 9.478 1.00 0.66 H new ATOM 0 HB2 LEU A 29 -0.533 -8.671 9.691 1.00 0.85 H new ATOM 0 HB3 LEU A 29 -0.166 -8.742 7.979 1.00 0.85 H new ATOM 0 HG LEU A 29 1.671 -9.255 9.614 1.00 1.33 H new ATOM 0 HD11 LEU A 29 3.477 -8.216 8.305 1.00 2.68 H new ATOM 0 HD12 LEU A 29 2.215 -8.973 7.304 1.00 2.68 H new ATOM 0 HD13 LEU A 29 2.267 -7.203 7.482 1.00 2.68 H new ATOM 0 HD21 LEU A 29 2.991 -7.335 10.505 1.00 2.67 H new ATOM 0 HD22 LEU A 29 1.700 -6.234 9.968 1.00 2.67 H new ATOM 0 HD23 LEU A 29 1.366 -7.455 11.219 1.00 2.67 H new ATOM 471 N CYS A 30 1.065 -5.639 7.223 1.00 0.61 N ATOM 472 CA CYS A 30 1.406 -4.908 6.009 1.00 0.52 C ATOM 473 C CYS A 30 1.759 -5.874 4.884 1.00 0.65 C ATOM 474 O CYS A 30 2.655 -6.699 5.052 1.00 0.91 O ATOM 475 CB CYS A 30 2.545 -3.951 6.291 1.00 0.76 C ATOM 476 SG CYS A 30 2.103 -2.734 7.541 1.00 0.81 S ATOM 0 H CYS A 30 1.817 -5.732 7.906 1.00 0.61 H new ATOM 0 HA CYS A 30 0.542 -4.328 5.685 1.00 0.52 H new ATOM 0 HB2 CYS A 30 3.418 -4.513 6.624 1.00 0.76 H new ATOM 0 HB3 CYS A 30 2.827 -3.440 5.370 1.00 0.76 H new ATOM 481 N GLN A 31 1.048 -5.802 3.760 1.00 0.64 N ATOM 482 CA GLN A 31 1.119 -6.808 2.702 1.00 0.91 C ATOM 483 C GLN A 31 1.915 -6.186 1.583 1.00 0.64 C ATOM 484 O GLN A 31 2.286 -5.026 1.703 1.00 0.39 O ATOM 485 CB GLN A 31 -0.279 -7.226 2.201 1.00 1.22 C ATOM 486 CG GLN A 31 -0.836 -8.496 2.853 1.00 1.73 C ATOM 487 CD GLN A 31 0.079 -9.709 2.707 1.00 1.60 C ATOM 488 OE1 GLN A 31 0.913 -9.765 1.808 1.00 3.04 O ATOM 489 NE2 GLN A 31 -0.074 -10.693 3.589 1.00 1.92 N ATOM 0 H GLN A 31 0.402 -5.039 3.557 1.00 0.64 H new ATOM 0 HA GLN A 31 1.587 -7.718 3.078 1.00 0.91 H new ATOM 0 HB2 GLN A 31 -0.975 -6.406 2.380 1.00 1.22 H new ATOM 0 HB3 GLN A 31 -0.234 -7.377 1.122 1.00 1.22 H new ATOM 0 HG2 GLN A 31 -1.007 -8.306 3.913 1.00 1.73 H new ATOM 0 HG3 GLN A 31 -1.805 -8.727 2.410 1.00 1.73 H new ATOM 0 HE21 GLN A 31 -0.777 -10.614 4.324 1.00 1.92 H new ATOM 0 HE22 GLN A 31 0.512 -11.526 3.530 1.00 1.92 H new ATOM 498 N THR A 32 2.184 -6.927 0.515 1.00 1.03 N ATOM 499 CA THR A 32 3.016 -6.447 -0.571 1.00 0.79 C ATOM 500 C THR A 32 2.197 -6.523 -1.865 1.00 0.76 C ATOM 501 O THR A 32 1.239 -7.293 -1.943 1.00 0.89 O ATOM 502 CB THR A 32 4.297 -7.296 -0.624 1.00 0.70 C ATOM 503 OG1 THR A 32 4.058 -8.596 -1.125 1.00 0.79 O ATOM 504 CG2 THR A 32 4.874 -7.486 0.782 1.00 1.12 C ATOM 0 H THR A 32 1.831 -7.874 0.382 1.00 1.03 H new ATOM 0 HA THR A 32 3.322 -5.411 -0.427 1.00 0.79 H new ATOM 0 HB THR A 32 4.982 -6.758 -1.279 1.00 0.70 H new ATOM 0 HG1 THR A 32 4.899 -9.099 -1.143 1.00 0.79 H new ATOM 0 HG21 THR A 32 5.780 -8.089 0.725 1.00 1.12 H new ATOM 0 HG22 THR A 32 5.112 -6.513 1.212 1.00 1.12 H new ATOM 0 HG23 THR A 32 4.141 -7.991 1.411 1.00 1.12 H new ATOM 512 N PHE A 33 2.545 -5.734 -2.880 1.00 0.64 N ATOM 513 CA PHE A 33 1.896 -5.767 -4.185 1.00 0.63 C ATOM 514 C PHE A 33 2.783 -5.038 -5.190 1.00 0.51 C ATOM 515 O PHE A 33 3.704 -4.327 -4.791 1.00 0.44 O ATOM 516 CB PHE A 33 0.497 -5.132 -4.128 1.00 0.68 C ATOM 517 CG PHE A 33 0.493 -3.621 -4.023 1.00 0.54 C ATOM 518 CD1 PHE A 33 0.902 -2.998 -2.831 1.00 0.51 C ATOM 519 CD2 PHE A 33 0.075 -2.835 -5.113 1.00 0.50 C ATOM 520 CE1 PHE A 33 0.777 -1.609 -2.685 1.00 0.42 C ATOM 521 CE2 PHE A 33 -0.009 -1.441 -4.982 1.00 0.41 C ATOM 522 CZ PHE A 33 0.347 -0.828 -3.769 1.00 0.35 C ATOM 0 H PHE A 33 3.295 -5.046 -2.816 1.00 0.64 H new ATOM 0 HA PHE A 33 1.764 -6.803 -4.495 1.00 0.63 H new ATOM 0 HB2 PHE A 33 -0.056 -5.422 -5.021 1.00 0.68 H new ATOM 0 HB3 PHE A 33 -0.040 -5.544 -3.273 1.00 0.68 H new ATOM 0 HD1 PHE A 33 1.313 -3.590 -2.027 1.00 0.51 H new ATOM 0 HD2 PHE A 33 -0.181 -3.305 -6.051 1.00 0.50 H new ATOM 0 HE1 PHE A 33 1.011 -1.141 -1.740 1.00 0.42 H new ATOM 0 HE2 PHE A 33 -0.347 -0.839 -5.813 1.00 0.41 H new ATOM 0 HZ PHE A 33 0.290 0.246 -3.671 1.00 0.35 H new ATOM 532 N VAL A 34 2.513 -5.210 -6.483 1.00 0.53 N ATOM 533 CA VAL A 34 3.199 -4.491 -7.547 1.00 0.47 C ATOM 534 C VAL A 34 2.411 -3.216 -7.837 1.00 0.54 C ATOM 535 O VAL A 34 1.213 -3.268 -8.107 1.00 0.64 O ATOM 536 CB VAL A 34 3.291 -5.386 -8.792 1.00 0.50 C ATOM 537 CG1 VAL A 34 3.691 -4.553 -10.020 1.00 0.53 C ATOM 538 CG2 VAL A 34 4.294 -6.523 -8.548 1.00 0.52 C ATOM 0 H VAL A 34 1.804 -5.860 -6.821 1.00 0.53 H new ATOM 0 HA VAL A 34 4.214 -4.227 -7.252 1.00 0.47 H new ATOM 0 HB VAL A 34 2.313 -5.826 -8.987 1.00 0.50 H new ATOM 0 HG11 VAL A 34 3.752 -5.201 -10.895 1.00 0.53 H new ATOM 0 HG12 VAL A 34 2.944 -3.779 -10.193 1.00 0.53 H new ATOM 0 HG13 VAL A 34 4.661 -4.088 -9.844 1.00 0.53 H new ATOM 0 HG21 VAL A 34 4.353 -7.153 -9.436 1.00 0.52 H new ATOM 0 HG22 VAL A 34 5.277 -6.102 -8.336 1.00 0.52 H new ATOM 0 HG23 VAL A 34 3.965 -7.122 -7.699 1.00 0.52 H new ATOM 548 N TYR A 35 3.089 -2.074 -7.806 1.00 0.53 N ATOM 549 CA TYR A 35 2.514 -0.774 -8.062 1.00 0.50 C ATOM 550 C TYR A 35 3.286 -0.178 -9.226 1.00 0.56 C ATOM 551 O TYR A 35 4.461 -0.485 -9.398 1.00 0.58 O ATOM 552 CB TYR A 35 2.703 0.053 -6.795 1.00 0.36 C ATOM 553 CG TYR A 35 2.430 1.527 -6.943 1.00 0.29 C ATOM 554 CD1 TYR A 35 1.120 1.992 -7.161 1.00 0.38 C ATOM 555 CD2 TYR A 35 3.502 2.435 -6.864 1.00 0.29 C ATOM 556 CE1 TYR A 35 0.898 3.363 -7.364 1.00 0.34 C ATOM 557 CE2 TYR A 35 3.253 3.807 -6.961 1.00 0.41 C ATOM 558 CZ TYR A 35 1.982 4.249 -7.328 1.00 0.38 C ATOM 559 OH TYR A 35 1.839 5.533 -7.722 1.00 0.55 O ATOM 0 H TYR A 35 4.086 -2.035 -7.594 1.00 0.53 H new ATOM 0 HA TYR A 35 1.453 -0.810 -8.311 1.00 0.50 H new ATOM 0 HB2 TYR A 35 2.048 -0.345 -6.020 1.00 0.36 H new ATOM 0 HB3 TYR A 35 3.727 -0.077 -6.445 1.00 0.36 H new ATOM 0 HD1 TYR A 35 0.292 1.299 -7.172 1.00 0.38 H new ATOM 0 HD2 TYR A 35 4.511 2.074 -6.729 1.00 0.29 H new ATOM 0 HE1 TYR A 35 -0.101 3.732 -7.546 1.00 0.34 H new ATOM 0 HE2 TYR A 35 4.038 4.519 -6.754 1.00 0.41 H new ATOM 0 HH TYR A 35 0.977 5.642 -8.176 1.00 0.55 H new ATOM 569 N GLY A 36 2.637 0.661 -10.026 1.00 0.75 N ATOM 570 CA GLY A 36 3.300 1.327 -11.124 1.00 1.06 C ATOM 571 C GLY A 36 4.311 2.365 -10.651 1.00 1.02 C ATOM 572 O GLY A 36 5.488 2.062 -10.510 1.00 1.36 O ATOM 0 H GLY A 36 1.648 0.892 -9.928 1.00 0.75 H new ATOM 0 HA2 GLY A 36 3.807 0.586 -11.742 1.00 1.06 H new ATOM 0 HA3 GLY A 36 2.554 1.811 -11.755 1.00 1.06 H new ATOM 576 N GLY A 37 3.872 3.607 -10.450 1.00 0.89 N ATOM 577 CA GLY A 37 4.770 4.700 -10.090 1.00 0.96 C ATOM 578 C GLY A 37 4.161 6.043 -10.468 1.00 0.99 C ATOM 579 O GLY A 37 4.844 6.916 -10.996 1.00 1.83 O ATOM 0 H GLY A 37 2.893 3.881 -10.531 1.00 0.89 H new ATOM 0 HA2 GLY A 37 4.971 4.675 -9.019 1.00 0.96 H new ATOM 0 HA3 GLY A 37 5.727 4.573 -10.597 1.00 0.96 H new ATOM 583 N CYS A 38 2.861 6.196 -10.221 1.00 0.93 N ATOM 584 CA CYS A 38 2.073 7.353 -10.593 1.00 0.70 C ATOM 585 C CYS A 38 0.685 7.208 -9.967 1.00 0.66 C ATOM 586 O CYS A 38 0.254 6.090 -9.692 1.00 0.80 O ATOM 587 CB CYS A 38 2.009 7.544 -12.122 1.00 0.75 C ATOM 588 SG CYS A 38 1.902 6.131 -13.278 1.00 1.35 S ATOM 0 H CYS A 38 2.313 5.485 -9.737 1.00 0.93 H new ATOM 0 HA CYS A 38 2.548 8.257 -10.211 1.00 0.70 H new ATOM 0 HB2 CYS A 38 1.146 8.179 -12.322 1.00 0.75 H new ATOM 0 HB3 CYS A 38 2.895 8.113 -12.404 1.00 0.75 H new ATOM 593 N ARG A 39 -0.006 8.330 -9.729 1.00 0.59 N ATOM 594 CA ARG A 39 -1.305 8.436 -9.054 1.00 0.65 C ATOM 595 C ARG A 39 -1.384 7.549 -7.806 1.00 0.59 C ATOM 596 O ARG A 39 -2.390 6.881 -7.566 1.00 0.68 O ATOM 597 CB ARG A 39 -2.497 8.227 -10.016 1.00 0.77 C ATOM 598 CG ARG A 39 -2.572 6.845 -10.671 1.00 2.26 C ATOM 599 CD ARG A 39 -1.809 6.831 -11.998 1.00 3.36 C ATOM 600 NE ARG A 39 -2.549 7.509 -13.066 1.00 3.58 N ATOM 601 CZ ARG A 39 -2.022 7.898 -14.238 1.00 4.32 C ATOM 602 NH1 ARG A 39 -0.743 7.636 -14.538 1.00 5.02 N ATOM 603 NH2 ARG A 39 -2.795 8.557 -15.107 1.00 4.90 N ATOM 0 H ARG A 39 0.348 9.241 -10.020 1.00 0.59 H new ATOM 0 HA ARG A 39 -1.387 9.465 -8.703 1.00 0.65 H new ATOM 0 HB2 ARG A 39 -3.422 8.401 -9.466 1.00 0.77 H new ATOM 0 HB3 ARG A 39 -2.446 8.981 -10.801 1.00 0.77 H new ATOM 0 HG2 ARG A 39 -2.155 6.096 -9.998 1.00 2.26 H new ATOM 0 HG3 ARG A 39 -3.614 6.575 -10.842 1.00 2.26 H new ATOM 0 HD2 ARG A 39 -0.841 7.315 -11.864 1.00 3.36 H new ATOM 0 HD3 ARG A 39 -1.612 5.800 -12.292 1.00 3.36 H new ATOM 0 HE ARG A 39 -3.538 7.700 -12.907 1.00 3.58 H new ATOM 0 HH11 ARG A 39 -0.155 7.135 -13.872 1.00 5.02 H new ATOM 0 HH12 ARG A 39 -0.357 7.938 -15.432 1.00 5.02 H new ATOM 0 HH21 ARG A 39 -3.768 8.757 -14.875 1.00 4.90 H new ATOM 0 HH22 ARG A 39 -2.412 8.860 -16.002 1.00 4.90 H new ATOM 617 N ALA A 40 -0.306 7.529 -7.018 1.00 0.49 N ATOM 618 CA ALA A 40 -0.219 6.669 -5.851 1.00 0.42 C ATOM 619 C ALA A 40 -1.328 7.018 -4.862 1.00 0.47 C ATOM 620 O ALA A 40 -1.628 8.192 -4.654 1.00 0.78 O ATOM 621 CB ALA A 40 1.160 6.800 -5.199 1.00 0.44 C ATOM 0 H ALA A 40 0.521 8.106 -7.175 1.00 0.49 H new ATOM 0 HA ALA A 40 -0.350 5.632 -6.160 1.00 0.42 H new ATOM 0 HB1 ALA A 40 1.213 6.150 -4.325 1.00 0.44 H new ATOM 0 HB2 ALA A 40 1.930 6.509 -5.914 1.00 0.44 H new ATOM 0 HB3 ALA A 40 1.321 7.834 -4.893 1.00 0.44 H new ATOM 627 N LYS A 41 -1.930 5.995 -4.257 1.00 0.39 N ATOM 628 CA LYS A 41 -2.937 6.188 -3.231 1.00 0.42 C ATOM 629 C LYS A 41 -2.275 6.394 -1.872 1.00 0.36 C ATOM 630 O LYS A 41 -1.056 6.517 -1.766 1.00 0.41 O ATOM 631 CB LYS A 41 -3.886 4.988 -3.222 1.00 0.52 C ATOM 632 CG LYS A 41 -4.653 4.854 -4.534 1.00 0.96 C ATOM 633 CD LYS A 41 -5.540 6.070 -4.832 1.00 0.95 C ATOM 634 CE LYS A 41 -6.849 5.585 -5.464 1.00 1.32 C ATOM 635 NZ LYS A 41 -7.757 6.697 -5.805 1.00 2.10 N ATOM 0 H LYS A 41 -1.731 5.017 -4.467 1.00 0.39 H new ATOM 0 HA LYS A 41 -3.519 7.084 -3.448 1.00 0.42 H new ATOM 0 HB2 LYS A 41 -3.316 4.077 -3.041 1.00 0.52 H new ATOM 0 HB3 LYS A 41 -4.592 5.091 -2.398 1.00 0.52 H new ATOM 0 HG2 LYS A 41 -3.945 4.718 -5.351 1.00 0.96 H new ATOM 0 HG3 LYS A 41 -5.273 3.958 -4.497 1.00 0.96 H new ATOM 0 HD2 LYS A 41 -5.746 6.621 -3.914 1.00 0.95 H new ATOM 0 HD3 LYS A 41 -5.027 6.755 -5.507 1.00 0.95 H new ATOM 0 HE2 LYS A 41 -6.624 5.014 -6.365 1.00 1.32 H new ATOM 0 HE3 LYS A 41 -7.352 4.907 -4.775 1.00 1.32 H new ATOM 0 HZ1 LYS A 41 -8.627 6.317 -6.229 1.00 2.10 H new ATOM 0 HZ2 LYS A 41 -7.995 7.228 -4.943 1.00 2.10 H new ATOM 0 HZ3 LYS A 41 -7.290 7.331 -6.484 1.00 2.10 H new ATOM 649 N ARG A 42 -3.102 6.445 -0.828 1.00 0.39 N ATOM 650 CA ARG A 42 -2.651 6.711 0.525 1.00 0.40 C ATOM 651 C ARG A 42 -2.114 5.416 1.136 1.00 0.42 C ATOM 652 O ARG A 42 -1.101 5.435 1.834 1.00 0.48 O ATOM 653 CB ARG A 42 -3.807 7.322 1.332 1.00 0.50 C ATOM 654 CG ARG A 42 -4.016 8.806 0.987 1.00 0.50 C ATOM 655 CD ARG A 42 -3.186 9.706 1.914 1.00 1.76 C ATOM 656 NE ARG A 42 -3.829 9.846 3.234 1.00 2.48 N ATOM 657 CZ ARG A 42 -3.229 10.212 4.380 1.00 4.02 C ATOM 658 NH1 ARG A 42 -1.900 10.350 4.436 1.00 5.10 N ATOM 659 NH2 ARG A 42 -3.967 10.440 5.474 1.00 5.16 N ATOM 0 H ARG A 42 -4.109 6.301 -0.905 1.00 0.39 H new ATOM 0 HA ARG A 42 -1.836 7.435 0.534 1.00 0.40 H new ATOM 0 HB2 ARG A 42 -4.724 6.768 1.131 1.00 0.50 H new ATOM 0 HB3 ARG A 42 -3.601 7.221 2.398 1.00 0.50 H new ATOM 0 HG2 ARG A 42 -3.733 8.986 -0.050 1.00 0.50 H new ATOM 0 HG3 ARG A 42 -5.072 9.059 1.078 1.00 0.50 H new ATOM 0 HD2 ARG A 42 -2.188 9.286 2.035 1.00 1.76 H new ATOM 0 HD3 ARG A 42 -3.065 10.689 1.459 1.00 1.76 H new ATOM 0 HE ARG A 42 -4.828 9.645 3.282 1.00 2.48 H new ATOM 0 HH11 ARG A 42 -1.334 10.177 3.605 1.00 5.10 H new ATOM 0 HH12 ARG A 42 -1.452 10.628 5.309 1.00 5.10 H new ATOM 0 HH21 ARG A 42 -4.981 10.336 5.436 1.00 5.16 H new ATOM 0 HH22 ARG A 42 -3.515 10.718 6.345 1.00 5.16 H new ATOM 673 N ASN A 43 -2.760 4.281 0.853 1.00 0.46 N ATOM 674 CA ASN A 43 -2.391 2.990 1.426 1.00 0.53 C ATOM 675 C ASN A 43 -1.204 2.368 0.680 1.00 0.51 C ATOM 676 O ASN A 43 -1.290 1.238 0.203 1.00 0.69 O ATOM 677 CB ASN A 43 -3.617 2.071 1.382 1.00 0.64 C ATOM 678 CG ASN A 43 -3.472 0.857 2.311 1.00 0.87 C ATOM 679 OD1 ASN A 43 -2.529 0.761 3.095 1.00 1.74 O ATOM 680 ND2 ASN A 43 -4.401 -0.094 2.271 1.00 0.53 N ATOM 0 H ASN A 43 -3.556 4.235 0.217 1.00 0.46 H new ATOM 0 HA ASN A 43 -2.074 3.128 2.460 1.00 0.53 H new ATOM 0 HB2 ASN A 43 -4.503 2.638 1.666 1.00 0.64 H new ATOM 0 HB3 ASN A 43 -3.773 1.726 0.360 1.00 0.64 H new ATOM 0 HD21 ASN A 43 -4.331 -0.902 2.890 1.00 0.53 H new ATOM 0 HD22 ASN A 43 -5.183 -0.016 1.621 1.00 0.53 H new ATOM 687 N ASN A 44 -0.102 3.117 0.561 1.00 0.41 N ATOM 688 CA ASN A 44 1.051 2.764 -0.265 1.00 0.38 C ATOM 689 C ASN A 44 2.338 3.050 0.506 1.00 0.39 C ATOM 690 O ASN A 44 2.811 4.189 0.532 1.00 0.55 O ATOM 691 CB ASN A 44 1.056 3.570 -1.577 1.00 0.37 C ATOM 692 CG ASN A 44 0.363 2.873 -2.745 1.00 1.46 C ATOM 693 OD1 ASN A 44 -0.732 2.341 -2.619 1.00 3.02 O ATOM 694 ND2 ASN A 44 0.999 2.868 -3.916 1.00 1.04 N ATOM 0 H ASN A 44 0.012 4.005 1.049 1.00 0.41 H new ATOM 0 HA ASN A 44 0.987 1.703 -0.508 1.00 0.38 H new ATOM 0 HB2 ASN A 44 0.570 4.530 -1.402 1.00 0.37 H new ATOM 0 HB3 ASN A 44 2.088 3.781 -1.856 1.00 0.37 H new ATOM 0 HD21 ASN A 44 0.574 2.416 -4.725 1.00 1.04 H new ATOM 0 HD22 ASN A 44 1.911 3.316 -4.003 1.00 1.04 H new ATOM 701 N PHE A 45 2.960 2.011 1.061 1.00 0.35 N ATOM 702 CA PHE A 45 4.170 2.114 1.875 1.00 0.40 C ATOM 703 C PHE A 45 5.330 1.428 1.176 1.00 0.44 C ATOM 704 O PHE A 45 5.128 0.829 0.122 1.00 0.49 O ATOM 705 CB PHE A 45 3.899 1.473 3.230 1.00 0.48 C ATOM 706 CG PHE A 45 2.561 1.895 3.784 1.00 0.56 C ATOM 707 CD1 PHE A 45 2.345 3.243 4.115 1.00 0.65 C ATOM 708 CD2 PHE A 45 1.502 0.975 3.877 1.00 0.63 C ATOM 709 CE1 PHE A 45 1.106 3.641 4.634 1.00 0.71 C ATOM 710 CE2 PHE A 45 0.305 1.355 4.503 1.00 0.70 C ATOM 711 CZ PHE A 45 0.119 2.683 4.911 1.00 0.69 C ATOM 0 H PHE A 45 2.629 1.052 0.955 1.00 0.35 H new ATOM 0 HA PHE A 45 4.438 3.161 2.017 1.00 0.40 H new ATOM 0 HB2 PHE A 45 3.928 0.388 3.132 1.00 0.48 H new ATOM 0 HB3 PHE A 45 4.688 1.751 3.929 1.00 0.48 H new ATOM 0 HD1 PHE A 45 3.131 3.970 3.970 1.00 0.65 H new ATOM 0 HD2 PHE A 45 1.609 -0.019 3.469 1.00 0.63 H new ATOM 0 HE1 PHE A 45 0.910 4.687 4.821 1.00 0.71 H new ATOM 0 HE2 PHE A 45 -0.473 0.624 4.670 1.00 0.70 H new ATOM 0 HZ PHE A 45 -0.781 2.968 5.437 1.00 0.69 H new ATOM 721 N LYS A 46 6.547 1.562 1.712 1.00 0.51 N ATOM 722 CA LYS A 46 7.748 0.951 1.151 1.00 0.63 C ATOM 723 C LYS A 46 8.304 -0.143 2.069 1.00 0.55 C ATOM 724 O LYS A 46 9.096 -0.968 1.629 1.00 0.69 O ATOM 725 CB LYS A 46 8.823 2.023 0.969 1.00 0.74 C ATOM 726 CG LYS A 46 8.302 3.128 0.051 1.00 1.54 C ATOM 727 CD LYS A 46 9.315 3.534 -1.035 1.00 1.91 C ATOM 728 CE LYS A 46 8.590 4.017 -2.300 1.00 3.66 C ATOM 729 NZ LYS A 46 8.220 2.886 -3.181 1.00 5.38 N ATOM 0 H LYS A 46 6.724 2.105 2.557 1.00 0.51 H new ATOM 0 HA LYS A 46 7.479 0.502 0.195 1.00 0.63 H new ATOM 0 HB2 LYS A 46 9.099 2.442 1.937 1.00 0.74 H new ATOM 0 HB3 LYS A 46 9.724 1.579 0.545 1.00 0.74 H new ATOM 0 HG2 LYS A 46 7.381 2.793 -0.426 1.00 1.54 H new ATOM 0 HG3 LYS A 46 8.050 4.003 0.651 1.00 1.54 H new ATOM 0 HD2 LYS A 46 9.963 4.324 -0.657 1.00 1.91 H new ATOM 0 HD3 LYS A 46 9.955 2.686 -1.278 1.00 1.91 H new ATOM 0 HE2 LYS A 46 7.693 4.568 -2.018 1.00 3.66 H new ATOM 0 HE3 LYS A 46 9.231 4.709 -2.846 1.00 3.66 H new ATOM 0 HZ1 LYS A 46 7.366 3.131 -3.721 1.00 5.38 H new ATOM 0 HZ2 LYS A 46 9.001 2.689 -3.839 1.00 5.38 H new ATOM 0 HZ3 LYS A 46 8.034 2.042 -2.603 1.00 5.38 H new ATOM 743 N SER A 47 7.926 -0.118 3.348 1.00 0.38 N ATOM 744 CA SER A 47 8.274 -1.158 4.309 1.00 0.37 C ATOM 745 C SER A 47 7.114 -1.383 5.277 1.00 0.32 C ATOM 746 O SER A 47 6.269 -0.503 5.462 1.00 0.33 O ATOM 747 CB SER A 47 9.555 -0.790 5.068 1.00 0.41 C ATOM 748 OG SER A 47 9.335 0.338 5.890 1.00 0.44 O ATOM 0 H SER A 47 7.364 0.634 3.747 1.00 0.38 H new ATOM 0 HA SER A 47 8.462 -2.086 3.768 1.00 0.37 H new ATOM 0 HB2 SER A 47 9.879 -1.634 5.677 1.00 0.41 H new ATOM 0 HB3 SER A 47 10.357 -0.581 4.360 1.00 0.41 H new ATOM 0 HG SER A 47 10.161 0.560 6.369 1.00 0.44 H new ATOM 754 N ALA A 48 7.090 -2.568 5.896 1.00 0.32 N ATOM 755 CA ALA A 48 6.078 -2.937 6.870 1.00 0.34 C ATOM 756 C ALA A 48 6.180 -2.061 8.116 1.00 0.39 C ATOM 757 O ALA A 48 5.167 -1.627 8.656 1.00 0.39 O ATOM 758 CB ALA A 48 6.210 -4.419 7.227 1.00 0.37 C ATOM 0 H ALA A 48 7.782 -3.299 5.728 1.00 0.32 H new ATOM 0 HA ALA A 48 5.094 -2.774 6.431 1.00 0.34 H new ATOM 0 HB1 ALA A 48 5.447 -4.687 7.958 1.00 0.37 H new ATOM 0 HB2 ALA A 48 6.080 -5.023 6.329 1.00 0.37 H new ATOM 0 HB3 ALA A 48 7.198 -4.605 7.649 1.00 0.37 H new ATOM 764 N GLU A 49 7.410 -1.786 8.555 1.00 0.49 N ATOM 765 CA GLU A 49 7.674 -0.890 9.667 1.00 0.57 C ATOM 766 C GLU A 49 6.952 0.439 9.428 1.00 0.50 C ATOM 767 O GLU A 49 6.136 0.865 10.245 1.00 0.54 O ATOM 768 CB GLU A 49 9.191 -0.691 9.795 1.00 0.73 C ATOM 769 CG GLU A 49 9.933 -2.002 10.128 1.00 2.23 C ATOM 770 CD GLU A 49 10.338 -2.098 11.598 1.00 2.83 C ATOM 771 OE1 GLU A 49 10.868 -1.088 12.116 1.00 2.62 O ATOM 772 OE2 GLU A 49 10.110 -3.181 12.176 1.00 4.17 O ATOM 0 H GLU A 49 8.253 -2.185 8.141 1.00 0.49 H new ATOM 0 HA GLU A 49 7.302 -1.313 10.600 1.00 0.57 H new ATOM 0 HB2 GLU A 49 9.581 -0.284 8.862 1.00 0.73 H new ATOM 0 HB3 GLU A 49 9.393 0.045 10.573 1.00 0.73 H new ATOM 0 HG2 GLU A 49 9.295 -2.849 9.876 1.00 2.23 H new ATOM 0 HG3 GLU A 49 10.824 -2.078 9.505 1.00 2.23 H new ATOM 779 N ASP A 50 7.234 1.085 8.293 1.00 0.48 N ATOM 780 CA ASP A 50 6.712 2.419 8.017 1.00 0.46 C ATOM 781 C ASP A 50 5.192 2.374 7.844 1.00 0.33 C ATOM 782 O ASP A 50 4.454 3.201 8.381 1.00 0.35 O ATOM 783 CB ASP A 50 7.394 3.002 6.773 1.00 0.61 C ATOM 784 CG ASP A 50 7.637 4.491 6.944 1.00 1.36 C ATOM 785 OD1 ASP A 50 8.681 4.820 7.540 1.00 2.63 O ATOM 786 OD2 ASP A 50 6.778 5.263 6.467 1.00 2.02 O ATOM 0 H ASP A 50 7.822 0.702 7.552 1.00 0.48 H new ATOM 0 HA ASP A 50 6.932 3.069 8.864 1.00 0.46 H new ATOM 0 HB2 ASP A 50 8.341 2.491 6.598 1.00 0.61 H new ATOM 0 HB3 ASP A 50 6.771 2.828 5.895 1.00 0.61 H new ATOM 791 N CYS A 51 4.719 1.364 7.109 1.00 0.31 N ATOM 792 CA CYS A 51 3.301 1.055 6.973 1.00 0.33 C ATOM 793 C CYS A 51 2.588 1.034 8.327 1.00 0.37 C ATOM 794 O CYS A 51 1.642 1.796 8.551 1.00 0.45 O ATOM 795 CB CYS A 51 3.158 -0.293 6.273 1.00 0.35 C ATOM 796 SG CYS A 51 1.544 -1.077 6.446 1.00 0.46 S ATOM 0 H CYS A 51 5.323 0.731 6.585 1.00 0.31 H new ATOM 0 HA CYS A 51 2.829 1.838 6.380 1.00 0.33 H new ATOM 0 HB2 CYS A 51 3.367 -0.158 5.212 1.00 0.35 H new ATOM 0 HB3 CYS A 51 3.917 -0.970 6.664 1.00 0.35 H new ATOM 801 N MET A 52 3.049 0.179 9.247 1.00 0.42 N ATOM 802 CA MET A 52 2.503 0.141 10.594 1.00 0.54 C ATOM 803 C MET A 52 2.617 1.520 11.235 1.00 0.60 C ATOM 804 O MET A 52 1.629 1.994 11.771 1.00 0.73 O ATOM 805 CB MET A 52 3.185 -0.928 11.463 1.00 0.62 C ATOM 806 CG MET A 52 2.229 -2.013 11.980 1.00 1.15 C ATOM 807 SD MET A 52 1.954 -3.438 10.893 1.00 2.08 S ATOM 808 CE MET A 52 0.292 -3.080 10.307 1.00 3.26 C ATOM 0 H MET A 52 3.798 -0.492 9.077 1.00 0.42 H new ATOM 0 HA MET A 52 1.451 -0.136 10.524 1.00 0.54 H new ATOM 0 HB2 MET A 52 3.977 -1.402 10.884 1.00 0.62 H new ATOM 0 HB3 MET A 52 3.660 -0.441 12.314 1.00 0.62 H new ATOM 0 HG2 MET A 52 2.613 -2.380 12.932 1.00 1.15 H new ATOM 0 HG3 MET A 52 1.264 -1.548 12.183 1.00 1.15 H new ATOM 0 HE1 MET A 52 0.071 -3.700 9.438 1.00 3.26 H new ATOM 0 HE2 MET A 52 -0.427 -3.294 11.098 1.00 3.26 H new ATOM 0 HE3 MET A 52 0.223 -2.028 10.029 1.00 3.26 H new ATOM 818 N ARG A 53 3.775 2.180 11.186 1.00 0.56 N ATOM 819 CA ARG A 53 3.935 3.500 11.796 1.00 0.62 C ATOM 820 C ARG A 53 2.854 4.480 11.325 1.00 0.64 C ATOM 821 O ARG A 53 2.305 5.229 12.128 1.00 0.76 O ATOM 822 CB ARG A 53 5.324 4.066 11.495 1.00 0.68 C ATOM 823 CG ARG A 53 6.445 3.202 12.082 1.00 1.56 C ATOM 824 CD ARG A 53 7.014 3.799 13.366 1.00 1.95 C ATOM 825 NE ARG A 53 8.227 3.065 13.746 1.00 2.64 N ATOM 826 CZ ARG A 53 9.028 3.396 14.769 1.00 3.25 C ATOM 827 NH1 ARG A 53 8.702 4.437 15.545 1.00 3.24 N ATOM 828 NH2 ARG A 53 10.142 2.695 15.004 1.00 4.29 N ATOM 0 H ARG A 53 4.615 1.822 10.731 1.00 0.56 H new ATOM 0 HA ARG A 53 3.826 3.375 12.873 1.00 0.62 H new ATOM 0 HB2 ARG A 53 5.456 4.144 10.416 1.00 0.68 H new ATOM 0 HB3 ARG A 53 5.398 5.076 11.899 1.00 0.68 H new ATOM 0 HG2 ARG A 53 6.063 2.202 12.286 1.00 1.56 H new ATOM 0 HG3 ARG A 53 7.243 3.095 11.347 1.00 1.56 H new ATOM 0 HD2 ARG A 53 7.245 4.854 13.219 1.00 1.95 H new ATOM 0 HD3 ARG A 53 6.275 3.742 14.166 1.00 1.95 H new ATOM 0 HE ARG A 53 8.478 2.246 13.193 1.00 2.64 H new ATOM 0 HH11 ARG A 53 7.852 4.968 15.355 1.00 3.24 H new ATOM 0 HH12 ARG A 53 9.303 4.699 16.326 1.00 3.24 H new ATOM 0 HH21 ARG A 53 10.384 1.906 14.404 1.00 4.29 H new ATOM 0 HH22 ARG A 53 10.750 2.949 15.783 1.00 4.29 H new ATOM 842 N THR A 54 2.543 4.473 10.028 1.00 0.56 N ATOM 843 CA THR A 54 1.470 5.289 9.481 1.00 0.60 C ATOM 844 C THR A 54 0.104 4.882 10.049 1.00 0.64 C ATOM 845 O THR A 54 -0.742 5.741 10.291 1.00 0.88 O ATOM 846 CB THR A 54 1.524 5.240 7.946 1.00 0.62 C ATOM 847 OG1 THR A 54 2.617 6.024 7.514 1.00 0.66 O ATOM 848 CG2 THR A 54 0.244 5.777 7.294 1.00 0.75 C ATOM 0 H THR A 54 3.028 3.903 9.334 1.00 0.56 H new ATOM 0 HA THR A 54 1.612 6.326 9.786 1.00 0.60 H new ATOM 0 HB THR A 54 1.631 4.197 7.648 1.00 0.62 H new ATOM 0 HG1 THR A 54 2.668 6.003 6.536 1.00 0.66 H new ATOM 0 HG21 THR A 54 0.336 5.719 6.209 1.00 0.75 H new ATOM 0 HG22 THR A 54 -0.608 5.179 7.618 1.00 0.75 H new ATOM 0 HG23 THR A 54 0.093 6.815 7.590 1.00 0.75 H new ATOM 856 N CYS A 55 -0.147 3.584 10.227 1.00 0.46 N ATOM 857 CA CYS A 55 -1.462 3.102 10.638 1.00 0.49 C ATOM 858 C CYS A 55 -1.662 3.176 12.157 1.00 1.28 C ATOM 859 O CYS A 55 -2.636 3.747 12.649 1.00 2.22 O ATOM 860 CB CYS A 55 -1.656 1.670 10.141 1.00 1.12 C ATOM 861 SG CYS A 55 -3.354 1.365 9.656 1.00 1.68 S ATOM 0 H CYS A 55 0.546 2.848 10.092 1.00 0.46 H new ATOM 0 HA CYS A 55 -2.213 3.754 10.191 1.00 0.49 H new ATOM 0 HB2 CYS A 55 -0.996 1.486 9.293 1.00 1.12 H new ATOM 0 HB3 CYS A 55 -1.370 0.970 10.926 1.00 1.12 H new