USER MOD reduce.3.24.130724 H: found=0, std=0, add=432, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 433 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 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 CYS SG : rot -19:sc= -0.344 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.34 USER MOD Single : A 15 TYR OH : rot 130:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot -60:sc= 0.439 USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 24 THR OG1 : rot -152:sc= 0.663 USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 35 SER OG : rot -116:sc= 0.0257 USER MOD Single : A 36 LYS NZ :NH3+ -138:sc= 0.0624 (180deg=-0.0506) USER MOD Single : A 38 THR OG1 : rot -84:sc= 0.0192 USER MOD Single : A 45 LYS NZ :NH3+ -172:sc= -0.409 (180deg=-0.68) USER MOD Single : A 49 ASN : amide:sc=-0.00896 X(o=-0.009,f=-0.41) USER MOD Single : A 51 LYS NZ :NH3+ -123:sc= 0.0276 (180deg=-0.0566) USER MOD Single : A 58 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0.259 K(o=0.26,f=-0.49) USER MOD ----------------------------------------------------------------- ATOM 54 N LYS A 6 -13.973 1.333 -3.790 1.00 0.00 N ATOM 55 CA LYS A 6 -13.043 2.237 -4.477 1.00 0.00 C ATOM 56 C LYS A 6 -12.206 2.989 -3.439 1.00 0.00 C ATOM 57 O LYS A 6 -12.405 4.185 -3.212 1.00 0.00 O ATOM 58 CB LYS A 6 -13.798 3.220 -5.389 1.00 0.00 C ATOM 59 CG LYS A 6 -13.418 3.119 -6.858 1.00 0.00 C ATOM 60 CD LYS A 6 -14.241 4.074 -7.709 1.00 0.00 C ATOM 61 CE LYS A 6 -13.920 3.927 -9.187 1.00 0.00 C ATOM 62 NZ LYS A 6 -14.719 4.860 -10.029 1.00 0.00 N ATOM 0 HA LYS A 6 -12.381 1.648 -5.111 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -14.869 3.043 -5.289 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -13.609 4.237 -5.045 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -12.358 3.343 -6.978 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -13.569 2.097 -7.205 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -15.302 3.885 -7.546 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -14.048 5.100 -7.395 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -12.858 4.114 -9.347 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -14.114 2.901 -9.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -14.468 4.726 -11.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -15.732 4.666 -9.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -14.515 5.841 -9.750 1.00 0.00 H new ATOM 76 N GLU A 7 -11.277 2.275 -2.802 1.00 0.00 N ATOM 77 CA GLU A 7 -10.467 2.856 -1.731 1.00 0.00 C ATOM 78 C GLU A 7 -8.997 3.058 -2.104 1.00 0.00 C ATOM 79 O GLU A 7 -8.358 2.190 -2.699 1.00 0.00 O ATOM 80 CB GLU A 7 -10.565 1.970 -0.486 1.00 0.00 C ATOM 81 CG GLU A 7 -11.998 1.707 -0.042 1.00 0.00 C ATOM 82 CD GLU A 7 -12.088 0.717 1.102 1.00 0.00 C ATOM 83 OE1 GLU A 7 -11.885 1.129 2.263 1.00 0.00 O ATOM 84 OE2 GLU A 7 -12.367 -0.472 0.838 1.00 0.00 O ATOM 0 H GLU A 7 -11.067 1.298 -3.008 1.00 0.00 H new ATOM 0 HA GLU A 7 -10.871 3.850 -1.539 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -10.074 1.018 -0.687 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -10.020 2.443 0.331 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -12.458 2.648 0.261 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -12.572 1.330 -0.888 1.00 0.00 H new ATOM 91 N TYR A 8 -8.491 4.238 -1.743 1.00 0.00 N ATOM 92 CA TYR A 8 -7.092 4.613 -1.964 1.00 0.00 C ATOM 93 C TYR A 8 -6.442 4.972 -0.626 1.00 0.00 C ATOM 94 O TYR A 8 -7.141 5.229 0.359 1.00 0.00 O ATOM 95 CB TYR A 8 -6.987 5.799 -2.931 1.00 0.00 C ATOM 96 CG TYR A 8 -7.895 5.697 -4.142 1.00 0.00 C ATOM 97 CD1 TYR A 8 -9.242 6.028 -4.055 1.00 0.00 C ATOM 98 CD2 TYR A 8 -7.402 5.272 -5.370 1.00 0.00 C ATOM 99 CE1 TYR A 8 -10.073 5.937 -5.155 1.00 0.00 C ATOM 100 CE2 TYR A 8 -8.227 5.181 -6.476 1.00 0.00 C ATOM 101 CZ TYR A 8 -9.563 5.513 -6.363 1.00 0.00 C ATOM 102 OH TYR A 8 -10.389 5.422 -7.461 1.00 0.00 O ATOM 0 H TYR A 8 -9.042 4.965 -1.287 1.00 0.00 H new ATOM 0 HA TYR A 8 -6.571 3.765 -2.409 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -7.223 6.716 -2.391 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -5.955 5.886 -3.271 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -9.646 6.362 -3.111 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -6.359 5.009 -5.462 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -11.118 6.197 -5.069 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -7.828 4.852 -7.424 1.00 0.00 H new ATOM 0 HH TYR A 8 -9.873 5.109 -8.233 1.00 0.00 H new ATOM 112 N CYS A 9 -5.108 4.994 -0.584 1.00 0.00 N ATOM 113 CA CYS A 9 -4.391 5.314 0.651 1.00 0.00 C ATOM 114 C CYS A 9 -3.227 6.274 0.400 1.00 0.00 C ATOM 115 O CYS A 9 -2.597 6.238 -0.660 1.00 0.00 O ATOM 116 CB CYS A 9 -3.877 4.033 1.316 1.00 0.00 C ATOM 117 SG CYS A 9 -2.821 3.015 0.257 1.00 0.00 S ATOM 0 H CYS A 9 -4.507 4.796 -1.384 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.096 5.810 1.318 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.320 4.302 2.213 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.731 3.437 1.638 1.00 0.00 H new ATOM 0 HG CYS A 9 -3.009 3.343 -0.987 1.00 0.00 H new ATOM 123 N ARG A 10 -2.951 7.131 1.384 1.00 0.00 N ATOM 124 CA ARG A 10 -1.861 8.100 1.281 1.00 0.00 C ATOM 125 C ARG A 10 -0.694 7.702 2.187 1.00 0.00 C ATOM 126 O ARG A 10 -0.903 7.311 3.335 1.00 0.00 O ATOM 127 CB ARG A 10 -2.363 9.498 1.648 1.00 0.00 C ATOM 128 CG ARG A 10 -1.437 10.616 1.198 1.00 0.00 C ATOM 129 CD ARG A 10 -2.148 11.958 1.202 1.00 0.00 C ATOM 130 NE ARG A 10 -1.425 12.966 0.427 1.00 0.00 N ATOM 131 CZ ARG A 10 -1.999 14.032 -0.137 1.00 0.00 C ATOM 132 NH1 ARG A 10 -3.307 14.249 -0.004 1.00 0.00 N ATOM 133 NH2 ARG A 10 -1.261 14.889 -0.836 1.00 0.00 N ATOM 0 H ARG A 10 -3.468 7.173 2.262 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.506 8.110 0.250 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -3.346 9.650 1.202 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.491 9.557 2.729 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -0.570 10.660 1.857 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -1.066 10.402 0.196 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.151 11.838 0.793 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.262 12.304 2.229 1.00 0.00 H new ATOM 0 HE ARG A 10 -0.419 12.847 0.310 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -3.880 13.598 0.533 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -3.735 15.066 -0.439 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -0.259 14.732 -0.941 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -1.697 15.704 -1.268 1.00 0.00 H new ATOM 147 N THR A 11 0.531 7.816 1.673 1.00 0.00 N ATOM 148 CA THR A 11 1.721 7.457 2.447 1.00 0.00 C ATOM 149 C THR A 11 2.123 8.564 3.426 1.00 0.00 C ATOM 150 O THR A 11 2.135 9.746 3.073 1.00 0.00 O ATOM 151 CB THR A 11 2.918 7.123 1.534 1.00 0.00 C ATOM 152 OG1 THR A 11 3.197 8.220 0.658 1.00 0.00 O ATOM 153 CG2 THR A 11 2.637 5.871 0.715 1.00 0.00 C ATOM 0 H THR A 11 0.725 8.152 0.730 1.00 0.00 H new ATOM 0 HA THR A 11 1.453 6.567 3.017 1.00 0.00 H new ATOM 0 HB THR A 11 3.787 6.941 2.167 1.00 0.00 H new ATOM 0 HG1 THR A 11 3.960 7.995 0.085 1.00 0.00 H new ATOM 0 HG21 THR A 11 3.494 5.653 0.078 1.00 0.00 H new ATOM 0 HG22 THR A 11 2.460 5.030 1.385 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.755 6.032 0.095 1.00 0.00 H new ATOM 161 N LEU A 12 2.453 8.164 4.655 1.00 0.00 N ATOM 162 CA LEU A 12 2.860 9.102 5.700 1.00 0.00 C ATOM 163 C LEU A 12 4.379 9.076 5.916 1.00 0.00 C ATOM 164 O LEU A 12 4.931 9.999 6.519 1.00 0.00 O ATOM 165 CB LEU A 12 2.143 8.764 7.012 1.00 0.00 C ATOM 166 CG LEU A 12 0.619 8.639 6.906 1.00 0.00 C ATOM 167 CD1 LEU A 12 0.022 8.216 8.240 1.00 0.00 C ATOM 168 CD2 LEU A 12 0.005 9.950 6.435 1.00 0.00 C ATOM 0 H LEU A 12 2.446 7.188 4.952 1.00 0.00 H new ATOM 0 HA LEU A 12 2.582 10.106 5.378 1.00 0.00 H new ATOM 0 HB2 LEU A 12 2.543 7.825 7.395 1.00 0.00 H new ATOM 0 HB3 LEU A 12 2.379 9.535 7.746 1.00 0.00 H new ATOM 0 HG LEU A 12 0.389 7.869 6.169 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -1.061 8.133 8.144 1.00 0.00 H new ATOM 0 HD12 LEU A 12 0.435 7.251 8.534 1.00 0.00 H new ATOM 0 HD13 LEU A 12 0.263 8.960 8.999 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -1.077 9.841 6.366 1.00 0.00 H new ATOM 0 HD22 LEU A 12 0.245 10.741 7.146 1.00 0.00 H new ATOM 0 HD23 LEU A 12 0.407 10.209 5.455 1.00 0.00 H new ATOM 180 N PHE A 13 5.058 8.025 5.429 1.00 0.00 N ATOM 181 CA PHE A 13 6.510 7.896 5.594 1.00 0.00 C ATOM 182 C PHE A 13 7.124 7.119 4.426 1.00 0.00 C ATOM 183 O PHE A 13 6.412 6.431 3.692 1.00 0.00 O ATOM 184 CB PHE A 13 6.839 7.200 6.919 1.00 0.00 C ATOM 185 CG PHE A 13 6.627 8.071 8.123 1.00 0.00 C ATOM 186 CD1 PHE A 13 7.556 9.039 8.466 1.00 0.00 C ATOM 187 CD2 PHE A 13 5.497 7.924 8.912 1.00 0.00 C ATOM 188 CE1 PHE A 13 7.364 9.845 9.572 1.00 0.00 C ATOM 189 CE2 PHE A 13 5.298 8.725 10.019 1.00 0.00 C ATOM 190 CZ PHE A 13 6.233 9.688 10.349 1.00 0.00 C ATOM 0 H PHE A 13 4.624 7.255 4.919 1.00 0.00 H new ATOM 0 HA PHE A 13 6.939 8.898 5.606 1.00 0.00 H new ATOM 0 HB2 PHE A 13 6.222 6.307 7.014 1.00 0.00 H new ATOM 0 HB3 PHE A 13 7.877 6.869 6.898 1.00 0.00 H new ATOM 0 HD1 PHE A 13 8.442 9.166 7.861 1.00 0.00 H new ATOM 0 HD2 PHE A 13 4.763 7.174 8.658 1.00 0.00 H new ATOM 0 HE1 PHE A 13 8.097 10.596 9.828 1.00 0.00 H new ATOM 0 HE2 PHE A 13 4.413 8.599 10.626 1.00 0.00 H new ATOM 0 HZ PHE A 13 6.079 10.317 11.213 1.00 0.00 H new ATOM 200 N PRO A 14 8.459 7.217 4.236 1.00 0.00 N ATOM 201 CA PRO A 14 9.153 6.527 3.148 1.00 0.00 C ATOM 202 C PRO A 14 9.413 5.055 3.472 1.00 0.00 C ATOM 203 O PRO A 14 9.804 4.712 4.589 1.00 0.00 O ATOM 204 CB PRO A 14 10.484 7.286 3.018 1.00 0.00 C ATOM 205 CG PRO A 14 10.447 8.383 4.041 1.00 0.00 C ATOM 206 CD PRO A 14 9.390 8.007 5.043 1.00 0.00 C ATOM 0 HA PRO A 14 8.562 6.524 2.232 1.00 0.00 H new ATOM 0 HB2 PRO A 14 11.329 6.620 3.193 1.00 0.00 H new ATOM 0 HB3 PRO A 14 10.602 7.695 2.014 1.00 0.00 H new ATOM 0 HG2 PRO A 14 11.417 8.493 4.525 1.00 0.00 H new ATOM 0 HG3 PRO A 14 10.214 9.340 3.574 1.00 0.00 H new ATOM 0 HD2 PRO A 14 9.802 7.429 5.870 1.00 0.00 H new ATOM 0 HD3 PRO A 14 8.909 8.885 5.475 1.00 0.00 H new ATOM 214 N TYR A 15 9.198 4.196 2.478 1.00 0.00 N ATOM 215 CA TYR A 15 9.390 2.755 2.638 1.00 0.00 C ATOM 216 C TYR A 15 10.183 2.166 1.473 1.00 0.00 C ATOM 217 O TYR A 15 9.854 2.384 0.307 1.00 0.00 O ATOM 218 CB TYR A 15 8.033 2.057 2.751 1.00 0.00 C ATOM 219 CG TYR A 15 8.127 0.554 2.903 1.00 0.00 C ATOM 220 CD1 TYR A 15 8.346 -0.024 4.147 1.00 0.00 C ATOM 221 CD2 TYR A 15 7.995 -0.286 1.804 1.00 0.00 C ATOM 222 CE1 TYR A 15 8.432 -1.394 4.292 1.00 0.00 C ATOM 223 CE2 TYR A 15 8.079 -1.659 1.941 1.00 0.00 C ATOM 224 CZ TYR A 15 8.297 -2.207 3.188 1.00 0.00 C ATOM 225 OH TYR A 15 8.385 -3.572 3.331 1.00 0.00 O ATOM 0 H TYR A 15 8.889 4.475 1.547 1.00 0.00 H new ATOM 0 HA TYR A 15 9.961 2.591 3.552 1.00 0.00 H new ATOM 0 HB2 TYR A 15 7.495 2.466 3.606 1.00 0.00 H new ATOM 0 HB3 TYR A 15 7.442 2.286 1.864 1.00 0.00 H new ATOM 0 HD1 TYR A 15 8.451 0.609 5.016 1.00 0.00 H new ATOM 0 HD2 TYR A 15 7.824 0.141 0.827 1.00 0.00 H new ATOM 0 HE1 TYR A 15 8.604 -1.827 5.266 1.00 0.00 H new ATOM 0 HE2 TYR A 15 7.975 -2.299 1.077 1.00 0.00 H new ATOM 0 HH TYR A 15 7.619 -3.997 2.892 1.00 0.00 H new ATOM 235 N THR A 16 11.225 1.400 1.806 1.00 0.00 N ATOM 236 CA THR A 16 12.069 0.761 0.802 1.00 0.00 C ATOM 237 C THR A 16 11.809 -0.743 0.776 1.00 0.00 C ATOM 238 O THR A 16 11.898 -1.412 1.808 1.00 0.00 O ATOM 239 CB THR A 16 13.568 1.008 1.080 1.00 0.00 C ATOM 240 OG1 THR A 16 13.825 2.413 1.195 1.00 0.00 O ATOM 241 CG2 THR A 16 14.430 0.422 -0.032 1.00 0.00 C ATOM 0 H THR A 16 11.503 1.209 2.769 1.00 0.00 H new ATOM 0 HA THR A 16 11.817 1.200 -0.163 1.00 0.00 H new ATOM 0 HB THR A 16 13.823 0.515 2.018 1.00 0.00 H new ATOM 0 HG1 THR A 16 14.778 2.558 1.373 1.00 0.00 H new ATOM 0 HG21 THR A 16 15.482 0.609 0.186 1.00 0.00 H new ATOM 0 HG22 THR A 16 14.258 -0.652 -0.098 1.00 0.00 H new ATOM 0 HG23 THR A 16 14.168 0.890 -0.981 1.00 0.00 H new ATOM 249 N GLY A 17 11.487 -1.271 -0.405 1.00 0.00 N ATOM 250 CA GLY A 17 11.223 -2.693 -0.532 1.00 0.00 C ATOM 251 C GLY A 17 12.485 -3.530 -0.438 1.00 0.00 C ATOM 252 O GLY A 17 13.484 -3.227 -1.094 1.00 0.00 O ATOM 0 H GLY A 17 11.405 -0.740 -1.272 1.00 0.00 H new ATOM 0 HA2 GLY A 17 10.528 -3.001 0.249 1.00 0.00 H new ATOM 0 HA3 GLY A 17 10.734 -2.884 -1.487 1.00 0.00 H new ATOM 256 N THR A 18 12.443 -4.581 0.376 1.00 0.00 N ATOM 257 CA THR A 18 13.596 -5.462 0.555 1.00 0.00 C ATOM 258 C THR A 18 13.557 -6.629 -0.432 1.00 0.00 C ATOM 259 O THR A 18 14.594 -7.139 -0.857 1.00 0.00 O ATOM 260 CB THR A 18 13.664 -6.017 1.995 1.00 0.00 C ATOM 261 OG1 THR A 18 12.469 -6.746 2.303 1.00 0.00 O ATOM 262 CG2 THR A 18 13.849 -4.890 3.004 1.00 0.00 C ATOM 0 H THR A 18 11.623 -4.845 0.923 1.00 0.00 H new ATOM 0 HA THR A 18 14.486 -4.861 0.365 1.00 0.00 H new ATOM 0 HB THR A 18 14.522 -6.686 2.058 1.00 0.00 H new ATOM 0 HG1 THR A 18 11.694 -6.152 2.222 1.00 0.00 H new ATOM 0 HG21 THR A 18 13.894 -5.306 4.010 1.00 0.00 H new ATOM 0 HG22 THR A 18 14.776 -4.358 2.790 1.00 0.00 H new ATOM 0 HG23 THR A 18 13.010 -4.198 2.935 1.00 0.00 H new ATOM 270 N ASN A 19 12.334 -7.034 -0.793 1.00 0.00 N ATOM 271 CA ASN A 19 12.097 -8.123 -1.737 1.00 0.00 C ATOM 272 C ASN A 19 11.505 -7.560 -3.030 1.00 0.00 C ATOM 273 O ASN A 19 10.972 -6.448 -3.047 1.00 0.00 O ATOM 274 CB ASN A 19 11.130 -9.139 -1.123 1.00 0.00 C ATOM 275 CG ASN A 19 11.529 -9.556 0.283 1.00 0.00 C ATOM 276 OD1 ASN A 19 12.714 -9.698 0.591 1.00 0.00 O ATOM 277 ND2 ASN A 19 10.538 -9.743 1.147 1.00 0.00 N ATOM 0 H ASN A 19 11.478 -6.610 -0.434 1.00 0.00 H new ATOM 0 HA ASN A 19 13.041 -8.619 -1.960 1.00 0.00 H new ATOM 0 HB2 ASN A 19 10.128 -8.712 -1.100 1.00 0.00 H new ATOM 0 HB3 ASN A 19 11.085 -10.022 -1.760 1.00 0.00 H new ATOM 0 HD21 ASN A 19 10.744 -10.015 2.108 1.00 0.00 H new ATOM 0 HD22 ASN A 19 9.571 -9.614 0.849 1.00 0.00 H new ATOM 284 N GLU A 20 11.602 -8.337 -4.111 1.00 0.00 N ATOM 285 CA GLU A 20 11.076 -7.919 -5.412 1.00 0.00 C ATOM 286 C GLU A 20 9.544 -7.831 -5.396 1.00 0.00 C ATOM 287 O GLU A 20 8.952 -7.142 -6.228 1.00 0.00 O ATOM 288 CB GLU A 20 11.545 -8.881 -6.510 1.00 0.00 C ATOM 289 CG GLU A 20 11.131 -8.466 -7.913 1.00 0.00 C ATOM 290 CD GLU A 20 11.534 -9.483 -8.964 1.00 0.00 C ATOM 291 OE1 GLU A 20 12.673 -9.396 -9.470 1.00 0.00 O ATOM 292 OE2 GLU A 20 10.710 -10.368 -9.281 1.00 0.00 O ATOM 0 H GLU A 20 12.040 -9.258 -4.111 1.00 0.00 H new ATOM 0 HA GLU A 20 11.464 -6.923 -5.625 1.00 0.00 H new ATOM 0 HB2 GLU A 20 12.631 -8.959 -6.471 1.00 0.00 H new ATOM 0 HB3 GLU A 20 11.146 -9.874 -6.303 1.00 0.00 H new ATOM 0 HG2 GLU A 20 10.050 -8.327 -7.943 1.00 0.00 H new ATOM 0 HG3 GLU A 20 11.583 -7.503 -8.152 1.00 0.00 H new ATOM 299 N ASP A 21 8.908 -8.523 -4.444 1.00 0.00 N ATOM 300 CA ASP A 21 7.449 -8.509 -4.323 1.00 0.00 C ATOM 301 C ASP A 21 6.973 -7.391 -3.384 1.00 0.00 C ATOM 302 O ASP A 21 5.791 -7.330 -3.039 1.00 0.00 O ATOM 303 CB ASP A 21 6.947 -9.865 -3.812 1.00 0.00 C ATOM 304 CG ASP A 21 7.201 -10.990 -4.797 1.00 0.00 C ATOM 305 OD1 ASP A 21 6.323 -11.242 -5.648 1.00 0.00 O ATOM 306 OD2 ASP A 21 8.278 -11.620 -4.717 1.00 0.00 O ATOM 0 H ASP A 21 9.382 -9.099 -3.748 1.00 0.00 H new ATOM 0 HA ASP A 21 7.036 -8.319 -5.314 1.00 0.00 H new ATOM 0 HB2 ASP A 21 7.438 -10.097 -2.867 1.00 0.00 H new ATOM 0 HB3 ASP A 21 5.878 -9.799 -3.609 1.00 0.00 H new ATOM 311 N GLU A 22 7.889 -6.503 -2.978 1.00 0.00 N ATOM 312 CA GLU A 22 7.552 -5.390 -2.095 1.00 0.00 C ATOM 313 C GLU A 22 7.410 -4.094 -2.894 1.00 0.00 C ATOM 314 O GLU A 22 8.174 -3.846 -3.829 1.00 0.00 O ATOM 315 CB GLU A 22 8.631 -5.228 -1.020 1.00 0.00 C ATOM 316 CG GLU A 22 8.075 -5.066 0.384 1.00 0.00 C ATOM 317 CD GLU A 22 8.711 -6.026 1.371 1.00 0.00 C ATOM 318 OE1 GLU A 22 9.799 -5.705 1.893 1.00 0.00 O ATOM 319 OE2 GLU A 22 8.121 -7.098 1.621 1.00 0.00 O ATOM 0 H GLU A 22 8.871 -6.538 -3.251 1.00 0.00 H new ATOM 0 HA GLU A 22 6.598 -5.606 -1.613 1.00 0.00 H new ATOM 0 HB2 GLU A 22 9.288 -6.098 -1.043 1.00 0.00 H new ATOM 0 HB3 GLU A 22 9.244 -4.359 -1.261 1.00 0.00 H new ATOM 0 HG2 GLU A 22 8.238 -4.042 0.721 1.00 0.00 H new ATOM 0 HG3 GLU A 22 6.997 -5.228 0.366 1.00 0.00 H new ATOM 326 N LEU A 23 6.427 -3.271 -2.523 1.00 0.00 N ATOM 327 CA LEU A 23 6.186 -2.002 -3.214 1.00 0.00 C ATOM 328 C LEU A 23 7.014 -0.860 -2.617 1.00 0.00 C ATOM 329 O LEU A 23 6.668 -0.334 -1.557 1.00 0.00 O ATOM 330 CB LEU A 23 4.697 -1.643 -3.165 1.00 0.00 C ATOM 331 CG LEU A 23 4.072 -1.265 -4.511 1.00 0.00 C ATOM 332 CD1 LEU A 23 2.608 -0.897 -4.333 1.00 0.00 C ATOM 333 CD2 LEU A 23 4.837 -0.117 -5.158 1.00 0.00 C ATOM 0 H LEU A 23 5.787 -3.459 -1.751 1.00 0.00 H new ATOM 0 HA LEU A 23 6.495 -2.134 -4.251 1.00 0.00 H new ATOM 0 HB2 LEU A 23 4.149 -2.490 -2.753 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.563 -0.811 -2.474 1.00 0.00 H new ATOM 0 HG LEU A 23 4.133 -2.130 -5.171 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.180 -0.631 -5.299 1.00 0.00 H new ATOM 0 HD12 LEU A 23 2.067 -1.747 -3.918 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.526 -0.048 -3.654 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.376 0.135 -6.113 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.811 0.753 -4.502 1.00 0.00 H new ATOM 0 HD23 LEU A 23 5.872 -0.417 -5.323 1.00 0.00 H new ATOM 345 N THR A 24 8.113 -0.484 -3.278 1.00 0.00 N ATOM 346 CA THR A 24 8.953 0.610 -2.781 1.00 0.00 C ATOM 347 C THR A 24 8.324 1.972 -3.087 1.00 0.00 C ATOM 348 O THR A 24 7.690 2.148 -4.130 1.00 0.00 O ATOM 349 CB THR A 24 10.370 0.556 -3.395 1.00 0.00 C ATOM 350 OG1 THR A 24 10.965 -0.723 -3.144 1.00 0.00 O ATOM 351 CG2 THR A 24 11.256 1.653 -2.821 1.00 0.00 C ATOM 0 H THR A 24 8.438 -0.913 -4.145 1.00 0.00 H new ATOM 0 HA THR A 24 9.030 0.485 -1.701 1.00 0.00 H new ATOM 0 HB THR A 24 10.279 0.711 -4.470 1.00 0.00 H new ATOM 0 HG1 THR A 24 11.940 -0.630 -3.114 1.00 0.00 H new ATOM 0 HG21 THR A 24 12.247 1.592 -3.270 1.00 0.00 H new ATOM 0 HG22 THR A 24 10.818 2.627 -3.040 1.00 0.00 H new ATOM 0 HG23 THR A 24 11.338 1.527 -1.741 1.00 0.00 H new ATOM 359 N PHE A 25 8.503 2.931 -2.175 1.00 0.00 N ATOM 360 CA PHE A 25 7.960 4.281 -2.352 1.00 0.00 C ATOM 361 C PHE A 25 8.529 5.248 -1.312 1.00 0.00 C ATOM 362 O PHE A 25 9.067 4.826 -0.289 1.00 0.00 O ATOM 363 CB PHE A 25 6.428 4.256 -2.242 1.00 0.00 C ATOM 364 CG PHE A 25 5.921 3.724 -0.925 1.00 0.00 C ATOM 365 CD1 PHE A 25 5.876 4.538 0.198 1.00 0.00 C ATOM 366 CD2 PHE A 25 5.494 2.411 -0.812 1.00 0.00 C ATOM 367 CE1 PHE A 25 5.415 4.050 1.406 1.00 0.00 C ATOM 368 CE2 PHE A 25 5.031 1.919 0.394 1.00 0.00 C ATOM 369 CZ PHE A 25 4.991 2.740 1.504 1.00 0.00 C ATOM 0 H PHE A 25 9.020 2.798 -1.306 1.00 0.00 H new ATOM 0 HA PHE A 25 8.250 4.628 -3.344 1.00 0.00 H new ATOM 0 HB2 PHE A 25 6.046 5.267 -2.386 1.00 0.00 H new ATOM 0 HB3 PHE A 25 6.025 3.645 -3.050 1.00 0.00 H new ATOM 0 HD1 PHE A 25 6.205 5.564 0.127 1.00 0.00 H new ATOM 0 HD2 PHE A 25 5.523 1.764 -1.676 1.00 0.00 H new ATOM 0 HE1 PHE A 25 5.386 4.693 2.273 1.00 0.00 H new ATOM 0 HE2 PHE A 25 4.701 0.893 0.468 1.00 0.00 H new ATOM 0 HZ PHE A 25 4.629 2.358 2.447 1.00 0.00 H new ATOM 379 N ARG A 26 8.409 6.551 -1.577 1.00 0.00 N ATOM 380 CA ARG A 26 8.882 7.573 -0.643 1.00 0.00 C ATOM 381 C ARG A 26 7.679 8.224 0.034 1.00 0.00 C ATOM 382 O ARG A 26 6.542 8.023 -0.398 1.00 0.00 O ATOM 383 CB ARG A 26 9.721 8.630 -1.371 1.00 0.00 C ATOM 384 CG ARG A 26 11.169 8.219 -1.595 1.00 0.00 C ATOM 385 CD ARG A 26 11.275 6.964 -2.449 1.00 0.00 C ATOM 386 NE ARG A 26 12.664 6.549 -2.647 1.00 0.00 N ATOM 387 CZ ARG A 26 13.029 5.465 -3.339 1.00 0.00 C ATOM 388 NH1 ARG A 26 12.112 4.689 -3.913 1.00 0.00 N ATOM 389 NH2 ARG A 26 14.316 5.158 -3.458 1.00 0.00 N ATOM 0 H ARG A 26 7.989 6.922 -2.429 1.00 0.00 H new ATOM 0 HA ARG A 26 9.516 7.104 0.109 1.00 0.00 H new ATOM 0 HB2 ARG A 26 9.261 8.844 -2.336 1.00 0.00 H new ATOM 0 HB3 ARG A 26 9.701 9.556 -0.796 1.00 0.00 H new ATOM 0 HG2 ARG A 26 11.707 9.034 -2.078 1.00 0.00 H new ATOM 0 HG3 ARG A 26 11.651 8.045 -0.633 1.00 0.00 H new ATOM 0 HD2 ARG A 26 10.720 6.155 -1.974 1.00 0.00 H new ATOM 0 HD3 ARG A 26 10.809 7.145 -3.418 1.00 0.00 H new ATOM 0 HE ARG A 26 13.399 7.122 -2.232 1.00 0.00 H new ATOM 0 HH11 ARG A 26 11.122 4.920 -3.827 1.00 0.00 H new ATOM 0 HH12 ARG A 26 12.399 3.864 -4.439 1.00 0.00 H new ATOM 0 HH21 ARG A 26 15.024 5.749 -3.022 1.00 0.00 H new ATOM 0 HH22 ARG A 26 14.596 4.331 -3.986 1.00 0.00 H new ATOM 403 N GLU A 27 7.915 9.008 1.088 1.00 0.00 N ATOM 404 CA GLU A 27 6.820 9.664 1.802 1.00 0.00 C ATOM 405 C GLU A 27 6.113 10.688 0.914 1.00 0.00 C ATOM 406 O GLU A 27 6.761 11.517 0.271 1.00 0.00 O ATOM 407 CB GLU A 27 7.348 10.341 3.072 1.00 0.00 C ATOM 408 CG GLU A 27 6.262 10.790 4.040 1.00 0.00 C ATOM 409 CD GLU A 27 5.486 12.003 3.557 1.00 0.00 C ATOM 410 OE1 GLU A 27 6.118 13.048 3.287 1.00 0.00 O ATOM 411 OE2 GLU A 27 4.244 11.911 3.459 1.00 0.00 O ATOM 0 H GLU A 27 8.844 9.202 1.462 1.00 0.00 H new ATOM 0 HA GLU A 27 6.093 8.900 2.079 1.00 0.00 H new ATOM 0 HB2 GLU A 27 8.015 9.650 3.588 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.945 11.207 2.787 1.00 0.00 H new ATOM 0 HG2 GLU A 27 5.568 9.966 4.203 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.717 11.019 5.004 1.00 0.00 H new ATOM 418 N GLY A 28 4.781 10.621 0.886 1.00 0.00 N ATOM 419 CA GLY A 28 4.003 11.538 0.071 1.00 0.00 C ATOM 420 C GLY A 28 3.776 11.007 -1.329 1.00 0.00 C ATOM 421 O GLY A 28 4.345 11.526 -2.291 1.00 0.00 O ATOM 0 H GLY A 28 4.228 9.946 1.415 1.00 0.00 H new ATOM 0 HA2 GLY A 28 3.041 11.720 0.549 1.00 0.00 H new ATOM 0 HA3 GLY A 28 4.517 12.497 0.015 1.00 0.00 H new ATOM 425 N GLU A 29 2.928 9.984 -1.444 1.00 0.00 N ATOM 426 CA GLU A 29 2.618 9.352 -2.726 1.00 0.00 C ATOM 427 C GLU A 29 1.337 8.528 -2.586 1.00 0.00 C ATOM 428 O GLU A 29 1.254 7.650 -1.723 1.00 0.00 O ATOM 429 CB GLU A 29 3.770 8.444 -3.184 1.00 0.00 C ATOM 430 CG GLU A 29 4.927 9.186 -3.838 1.00 0.00 C ATOM 431 CD GLU A 29 6.021 8.251 -4.320 1.00 0.00 C ATOM 432 OE1 GLU A 29 5.866 7.668 -5.414 1.00 0.00 O ATOM 433 OE2 GLU A 29 7.031 8.103 -3.603 1.00 0.00 O ATOM 0 H GLU A 29 2.437 9.571 -0.651 1.00 0.00 H new ATOM 0 HA GLU A 29 2.479 10.132 -3.475 1.00 0.00 H new ATOM 0 HB2 GLU A 29 4.147 7.892 -2.323 1.00 0.00 H new ATOM 0 HB3 GLU A 29 3.380 7.709 -3.888 1.00 0.00 H new ATOM 0 HG2 GLU A 29 4.552 9.766 -4.681 1.00 0.00 H new ATOM 0 HG3 GLU A 29 5.348 9.895 -3.126 1.00 0.00 H new ATOM 440 N ILE A 30 0.342 8.805 -3.427 1.00 0.00 N ATOM 441 CA ILE A 30 -0.936 8.098 -3.353 1.00 0.00 C ATOM 442 C ILE A 30 -0.859 6.724 -4.008 1.00 0.00 C ATOM 443 O ILE A 30 -0.496 6.593 -5.180 1.00 0.00 O ATOM 444 CB ILE A 30 -2.073 8.904 -4.026 1.00 0.00 C ATOM 445 CG1 ILE A 30 -2.227 10.279 -3.365 1.00 0.00 C ATOM 446 CG2 ILE A 30 -3.389 8.132 -3.968 1.00 0.00 C ATOM 447 CD1 ILE A 30 -2.621 10.218 -1.904 1.00 0.00 C ATOM 0 H ILE A 30 0.395 9.509 -4.163 1.00 0.00 H new ATOM 0 HA ILE A 30 -1.156 7.979 -2.292 1.00 0.00 H new ATOM 0 HB ILE A 30 -1.809 9.054 -5.073 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -1.286 10.822 -3.455 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -2.978 10.851 -3.910 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -4.175 8.716 -4.447 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -3.276 7.181 -4.488 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -3.657 7.947 -2.928 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -2.710 11.230 -1.509 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -3.578 9.705 -1.806 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -1.859 9.675 -1.344 1.00 0.00 H new ATOM 459 N ILE A 31 -1.203 5.704 -3.222 1.00 0.00 N ATOM 460 CA ILE A 31 -1.168 4.320 -3.677 1.00 0.00 C ATOM 461 C ILE A 31 -2.583 3.768 -3.832 1.00 0.00 C ATOM 462 O ILE A 31 -3.494 4.174 -3.107 1.00 0.00 O ATOM 463 CB ILE A 31 -0.381 3.428 -2.684 1.00 0.00 C ATOM 464 CG1 ILE A 31 1.016 4.010 -2.438 1.00 0.00 C ATOM 465 CG2 ILE A 31 -0.280 1.998 -3.203 1.00 0.00 C ATOM 466 CD1 ILE A 31 1.823 3.245 -1.409 1.00 0.00 C ATOM 0 H ILE A 31 -1.512 5.816 -2.256 1.00 0.00 H new ATOM 0 HA ILE A 31 -0.665 4.306 -4.644 1.00 0.00 H new ATOM 0 HB ILE A 31 -0.922 3.408 -1.738 1.00 0.00 H new ATOM 0 HG12 ILE A 31 1.565 4.024 -3.380 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.916 5.045 -2.112 1.00 0.00 H new ATOM 0 HG21 ILE A 31 0.277 1.390 -2.489 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -1.281 1.585 -3.328 1.00 0.00 H new ATOM 0 HG23 ILE A 31 0.237 1.995 -4.163 1.00 0.00 H new ATOM 0 HD11 ILE A 31 2.799 3.716 -1.289 1.00 0.00 H new ATOM 0 HD12 ILE A 31 1.296 3.253 -0.455 1.00 0.00 H new ATOM 0 HD13 ILE A 31 1.955 2.216 -1.742 1.00 0.00 H new ATOM 478 N HIS A 32 -2.768 2.845 -4.767 1.00 0.00 N ATOM 479 CA HIS A 32 -4.081 2.248 -4.986 1.00 0.00 C ATOM 480 C HIS A 32 -4.256 1.046 -4.063 1.00 0.00 C ATOM 481 O HIS A 32 -3.467 0.102 -4.111 1.00 0.00 O ATOM 482 CB HIS A 32 -4.260 1.840 -6.451 1.00 0.00 C ATOM 483 CG HIS A 32 -4.236 2.998 -7.400 1.00 0.00 C ATOM 484 ND1 HIS A 32 -5.378 3.615 -7.865 1.00 0.00 N ATOM 485 CD2 HIS A 32 -3.197 3.657 -7.969 1.00 0.00 C ATOM 486 CE1 HIS A 32 -5.044 4.602 -8.678 1.00 0.00 C ATOM 487 NE2 HIS A 32 -3.727 4.647 -8.757 1.00 0.00 N ATOM 0 H HIS A 32 -2.033 2.495 -5.382 1.00 0.00 H new ATOM 0 HA HIS A 32 -4.847 2.988 -4.755 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -3.470 1.140 -6.724 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -5.207 1.311 -6.560 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -2.148 3.443 -7.828 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -5.731 5.259 -9.190 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -3.190 5.311 -9.314 1.00 0.00 H new ATOM 496 N LEU A 33 -5.297 1.080 -3.225 1.00 0.00 N ATOM 497 CA LEU A 33 -5.544 -0.004 -2.279 1.00 0.00 C ATOM 498 C LEU A 33 -6.258 -1.158 -2.974 1.00 0.00 C ATOM 499 O LEU A 33 -7.438 -1.056 -3.318 1.00 0.00 O ATOM 500 CB LEU A 33 -6.367 0.496 -1.085 1.00 0.00 C ATOM 501 CG LEU A 33 -6.274 -0.363 0.182 1.00 0.00 C ATOM 502 CD1 LEU A 33 -6.894 0.366 1.366 1.00 0.00 C ATOM 503 CD2 LEU A 33 -6.954 -1.710 -0.028 1.00 0.00 C ATOM 0 H LEU A 33 -5.975 1.841 -3.185 1.00 0.00 H new ATOM 0 HA LEU A 33 -4.585 -0.362 -1.905 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -6.045 1.509 -0.842 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -7.413 0.558 -1.386 1.00 0.00 H new ATOM 0 HG LEU A 33 -5.220 -0.541 0.397 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -6.820 -0.258 2.257 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -6.364 1.304 1.534 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -7.943 0.575 1.156 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -6.876 -2.303 0.883 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -8.005 -1.553 -0.270 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -6.468 -2.239 -0.848 1.00 0.00 H new ATOM 515 N ILE A 34 -5.530 -2.254 -3.180 1.00 0.00 N ATOM 516 CA ILE A 34 -6.076 -3.422 -3.862 1.00 0.00 C ATOM 517 C ILE A 34 -6.678 -4.428 -2.879 1.00 0.00 C ATOM 518 O ILE A 34 -7.798 -4.901 -3.083 1.00 0.00 O ATOM 519 CB ILE A 34 -5.001 -4.122 -4.728 1.00 0.00 C ATOM 520 CG1 ILE A 34 -4.301 -3.112 -5.649 1.00 0.00 C ATOM 521 CG2 ILE A 34 -5.615 -5.253 -5.546 1.00 0.00 C ATOM 522 CD1 ILE A 34 -5.235 -2.410 -6.615 1.00 0.00 C ATOM 0 H ILE A 34 -4.559 -2.356 -2.883 1.00 0.00 H new ATOM 0 HA ILE A 34 -6.872 -3.058 -4.511 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.256 -4.550 -4.058 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.799 -2.364 -5.036 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -3.528 -3.629 -6.218 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -4.840 -5.730 -6.146 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.058 -5.989 -4.875 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.386 -4.850 -6.202 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -4.666 -1.713 -7.230 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -5.718 -3.148 -7.255 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.994 -1.863 -6.055 1.00 0.00 H new ATOM 534 N SER A 35 -5.940 -4.755 -1.813 1.00 0.00 N ATOM 535 CA SER A 35 -6.422 -5.718 -0.824 1.00 0.00 C ATOM 536 C SER A 35 -5.827 -5.468 0.562 1.00 0.00 C ATOM 537 O SER A 35 -4.606 -5.399 0.718 1.00 0.00 O ATOM 538 CB SER A 35 -6.074 -7.138 -1.276 1.00 0.00 C ATOM 539 OG SER A 35 -6.624 -8.107 -0.402 1.00 0.00 O ATOM 0 H SER A 35 -5.016 -4.370 -1.616 1.00 0.00 H new ATOM 0 HA SER A 35 -7.503 -5.597 -0.749 1.00 0.00 H new ATOM 0 HB2 SER A 35 -6.449 -7.302 -2.286 1.00 0.00 H new ATOM 0 HB3 SER A 35 -4.991 -7.254 -1.315 1.00 0.00 H new ATOM 0 HG SER A 35 -5.900 -8.609 0.027 1.00 0.00 H new ATOM 545 N LYS A 36 -6.698 -5.334 1.567 1.00 0.00 N ATOM 546 CA LYS A 36 -6.246 -5.123 2.941 1.00 0.00 C ATOM 547 C LYS A 36 -5.859 -6.456 3.591 1.00 0.00 C ATOM 548 O LYS A 36 -5.184 -6.479 4.623 1.00 0.00 O ATOM 549 CB LYS A 36 -7.320 -4.411 3.773 1.00 0.00 C ATOM 550 CG LYS A 36 -7.219 -2.894 3.733 1.00 0.00 C ATOM 551 CD LYS A 36 -8.262 -2.235 4.625 1.00 0.00 C ATOM 552 CE LYS A 36 -9.612 -2.136 3.931 1.00 0.00 C ATOM 553 NZ LYS A 36 -9.632 -1.066 2.895 1.00 0.00 N ATOM 0 H LYS A 36 -7.711 -5.368 1.454 1.00 0.00 H new ATOM 0 HA LYS A 36 -5.364 -4.483 2.910 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -8.304 -4.710 3.412 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -7.245 -4.744 4.808 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -6.223 -2.587 4.051 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -7.347 -2.548 2.707 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -8.367 -2.808 5.546 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -7.923 -1.238 4.906 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -9.852 -3.093 3.468 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -10.386 -1.937 4.672 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -10.530 -0.545 2.951 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -8.841 -0.411 3.058 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -9.539 -1.494 1.952 1.00 0.00 H new ATOM 567 N GLU A 37 -6.287 -7.564 2.976 1.00 0.00 N ATOM 568 CA GLU A 37 -5.972 -8.903 3.462 1.00 0.00 C ATOM 569 C GLU A 37 -5.127 -9.631 2.420 1.00 0.00 C ATOM 570 O GLU A 37 -5.660 -10.328 1.553 1.00 0.00 O ATOM 571 CB GLU A 37 -7.245 -9.684 3.791 1.00 0.00 C ATOM 572 CG GLU A 37 -7.978 -9.148 5.009 1.00 0.00 C ATOM 573 CD GLU A 37 -9.252 -9.913 5.310 1.00 0.00 C ATOM 574 OE1 GLU A 37 -10.309 -9.548 4.754 1.00 0.00 O ATOM 575 OE2 GLU A 37 -9.192 -10.876 6.102 1.00 0.00 O ATOM 0 H GLU A 37 -6.859 -7.554 2.131 1.00 0.00 H new ATOM 0 HA GLU A 37 -5.401 -8.822 4.387 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -7.914 -9.655 2.931 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -6.988 -10.730 3.960 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -7.318 -9.195 5.875 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -8.219 -8.097 4.849 1.00 0.00 H new ATOM 582 N THR A 38 -3.811 -9.460 2.502 1.00 0.00 N ATOM 583 CA THR A 38 -2.895 -10.076 1.543 1.00 0.00 C ATOM 584 C THR A 38 -2.402 -11.450 2.008 1.00 0.00 C ATOM 585 O THR A 38 -1.561 -12.066 1.349 1.00 0.00 O ATOM 586 CB THR A 38 -1.678 -9.163 1.279 1.00 0.00 C ATOM 587 OG1 THR A 38 -0.913 -9.000 2.481 1.00 0.00 O ATOM 588 CG2 THR A 38 -2.127 -7.799 0.775 1.00 0.00 C ATOM 0 H THR A 38 -3.353 -8.901 3.222 1.00 0.00 H new ATOM 0 HA THR A 38 -3.460 -10.211 0.621 1.00 0.00 H new ATOM 0 HB THR A 38 -1.059 -9.634 0.516 1.00 0.00 H new ATOM 0 HG1 THR A 38 -1.300 -8.278 3.020 1.00 0.00 H new ATOM 0 HG21 THR A 38 -1.254 -7.172 0.596 1.00 0.00 H new ATOM 0 HG22 THR A 38 -2.684 -7.920 -0.154 1.00 0.00 H new ATOM 0 HG23 THR A 38 -2.765 -7.327 1.522 1.00 0.00 H new ATOM 596 N GLY A 39 -2.927 -11.930 3.138 1.00 0.00 N ATOM 597 CA GLY A 39 -2.517 -13.223 3.662 1.00 0.00 C ATOM 598 C GLY A 39 -1.665 -13.095 4.916 1.00 0.00 C ATOM 599 O GLY A 39 -1.308 -14.096 5.539 1.00 0.00 O ATOM 0 H GLY A 39 -3.628 -11.445 3.698 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -3.402 -13.819 3.886 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -1.956 -13.761 2.898 1.00 0.00 H new ATOM 603 N GLU A 40 -1.345 -11.849 5.279 1.00 0.00 N ATOM 604 CA GLU A 40 -0.560 -11.551 6.467 1.00 0.00 C ATOM 605 C GLU A 40 -1.199 -10.373 7.196 1.00 0.00 C ATOM 606 O GLU A 40 -1.563 -9.375 6.568 1.00 0.00 O ATOM 607 CB GLU A 40 0.884 -11.217 6.084 1.00 0.00 C ATOM 608 CG GLU A 40 1.888 -11.504 7.188 1.00 0.00 C ATOM 609 CD GLU A 40 2.084 -12.990 7.424 1.00 0.00 C ATOM 610 OE1 GLU A 40 2.968 -13.583 6.772 1.00 0.00 O ATOM 611 OE2 GLU A 40 1.349 -13.561 8.258 1.00 0.00 O ATOM 0 H GLU A 40 -1.626 -11.022 4.752 1.00 0.00 H new ATOM 0 HA GLU A 40 -0.543 -12.423 7.121 1.00 0.00 H new ATOM 0 HB2 GLU A 40 1.158 -11.789 5.198 1.00 0.00 H new ATOM 0 HB3 GLU A 40 0.945 -10.163 5.814 1.00 0.00 H new ATOM 0 HG2 GLU A 40 2.845 -11.051 6.931 1.00 0.00 H new ATOM 0 HG3 GLU A 40 1.551 -11.034 8.112 1.00 0.00 H new ATOM 618 N ALA A 41 -1.341 -10.490 8.515 1.00 0.00 N ATOM 619 CA ALA A 41 -1.956 -9.424 9.302 1.00 0.00 C ATOM 620 C ALA A 41 -1.129 -8.143 9.224 1.00 0.00 C ATOM 621 O ALA A 41 0.096 -8.175 9.352 1.00 0.00 O ATOM 622 CB ALA A 41 -2.143 -9.854 10.749 1.00 0.00 C ATOM 0 H ALA A 41 -1.043 -11.302 9.056 1.00 0.00 H new ATOM 0 HA ALA A 41 -2.940 -9.221 8.879 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -2.603 -9.042 11.313 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -2.787 -10.733 10.787 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -1.174 -10.095 11.185 1.00 0.00 H new ATOM 628 N GLY A 42 -1.811 -7.016 9.016 1.00 0.00 N ATOM 629 CA GLY A 42 -1.129 -5.738 8.917 1.00 0.00 C ATOM 630 C GLY A 42 -0.454 -5.494 7.572 1.00 0.00 C ATOM 631 O GLY A 42 0.243 -4.491 7.413 1.00 0.00 O ATOM 0 H GLY A 42 -2.825 -6.968 8.915 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.848 -4.940 9.100 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -0.378 -5.677 9.704 1.00 0.00 H new ATOM 635 N TRP A 43 -0.649 -6.395 6.599 1.00 0.00 N ATOM 636 CA TRP A 43 -0.038 -6.227 5.279 1.00 0.00 C ATOM 637 C TRP A 43 -1.089 -5.853 4.240 1.00 0.00 C ATOM 638 O TRP A 43 -2.161 -6.458 4.181 1.00 0.00 O ATOM 639 CB TRP A 43 0.694 -7.499 4.845 1.00 0.00 C ATOM 640 CG TRP A 43 2.022 -7.687 5.510 1.00 0.00 C ATOM 641 CD1 TRP A 43 2.250 -7.956 6.828 1.00 0.00 C ATOM 642 CD2 TRP A 43 3.308 -7.622 4.883 1.00 0.00 C ATOM 643 NE1 TRP A 43 3.600 -8.063 7.060 1.00 0.00 N ATOM 644 CE2 TRP A 43 4.271 -7.861 5.882 1.00 0.00 C ATOM 645 CE3 TRP A 43 3.741 -7.385 3.575 1.00 0.00 C ATOM 646 CZ2 TRP A 43 5.637 -7.871 5.613 1.00 0.00 C ATOM 647 CZ3 TRP A 43 5.097 -7.394 3.309 1.00 0.00 C ATOM 648 CH2 TRP A 43 6.031 -7.637 4.324 1.00 0.00 C ATOM 0 H TRP A 43 -1.217 -7.236 6.701 1.00 0.00 H new ATOM 0 HA TRP A 43 0.688 -5.417 5.353 1.00 0.00 H new ATOM 0 HB2 TRP A 43 0.064 -8.362 5.062 1.00 0.00 H new ATOM 0 HB3 TRP A 43 0.839 -7.473 3.765 1.00 0.00 H new ATOM 0 HD1 TRP A 43 1.482 -8.068 7.579 1.00 0.00 H new ATOM 0 HE1 TRP A 43 4.033 -8.261 7.962 1.00 0.00 H new ATOM 0 HE3 TRP A 43 3.028 -7.198 2.786 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 6.360 -8.057 6.394 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 5.442 -7.211 2.302 1.00 0.00 H new ATOM 0 HH2 TRP A 43 7.084 -7.640 4.084 1.00 0.00 H new ATOM 659 N TRP A 44 -0.757 -4.866 3.408 1.00 0.00 N ATOM 660 CA TRP A 44 -1.658 -4.396 2.359 1.00 0.00 C ATOM 661 C TRP A 44 -1.006 -4.543 0.986 1.00 0.00 C ATOM 662 O TRP A 44 0.219 -4.578 0.868 1.00 0.00 O ATOM 663 CB TRP A 44 -2.050 -2.929 2.586 1.00 0.00 C ATOM 664 CG TRP A 44 -2.959 -2.702 3.759 1.00 0.00 C ATOM 665 CD1 TRP A 44 -3.466 -3.642 4.611 1.00 0.00 C ATOM 666 CD2 TRP A 44 -3.475 -1.441 4.204 1.00 0.00 C ATOM 667 NE1 TRP A 44 -4.261 -3.044 5.556 1.00 0.00 N ATOM 668 CE2 TRP A 44 -4.284 -1.694 5.328 1.00 0.00 C ATOM 669 CE3 TRP A 44 -3.331 -0.122 3.762 1.00 0.00 C ATOM 670 CZ2 TRP A 44 -4.946 -0.680 6.014 1.00 0.00 C ATOM 671 CZ3 TRP A 44 -3.990 0.884 4.445 1.00 0.00 C ATOM 672 CH2 TRP A 44 -4.788 0.599 5.559 1.00 0.00 C ATOM 0 H TRP A 44 0.136 -4.374 3.442 1.00 0.00 H new ATOM 0 HA TRP A 44 -2.558 -5.009 2.397 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -1.143 -2.341 2.726 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -2.537 -2.553 1.687 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -3.269 -4.702 4.550 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -4.755 -3.527 6.307 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -2.717 0.107 2.904 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -5.562 -0.896 6.874 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -3.887 1.907 4.113 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -5.290 1.407 6.070 1.00 0.00 H new ATOM 683 N LYS A 45 -1.839 -4.622 -0.050 1.00 0.00 N ATOM 684 CA LYS A 45 -1.354 -4.757 -1.420 1.00 0.00 C ATOM 685 C LYS A 45 -1.840 -3.584 -2.256 1.00 0.00 C ATOM 686 O LYS A 45 -3.033 -3.274 -2.271 1.00 0.00 O ATOM 687 CB LYS A 45 -1.820 -6.075 -2.049 1.00 0.00 C ATOM 688 CG LYS A 45 -1.247 -6.314 -3.438 1.00 0.00 C ATOM 689 CD LYS A 45 -1.667 -7.662 -4.003 1.00 0.00 C ATOM 690 CE LYS A 45 -1.077 -7.899 -5.387 1.00 0.00 C ATOM 691 NZ LYS A 45 -1.576 -6.913 -6.388 1.00 0.00 N ATOM 0 H LYS A 45 -2.855 -4.595 0.035 1.00 0.00 H new ATOM 0 HA LYS A 45 -0.264 -4.762 -1.395 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -1.534 -6.901 -1.398 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -2.908 -6.077 -2.107 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -1.578 -5.521 -4.108 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -0.159 -6.262 -3.395 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -1.345 -8.456 -3.329 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -2.755 -7.711 -4.057 1.00 0.00 H new ATOM 0 HE2 LYS A 45 0.010 -7.840 -5.332 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -1.325 -8.907 -5.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -1.258 -7.191 -7.338 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -2.615 -6.890 -6.364 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -1.203 -5.969 -6.161 1.00 0.00 H new ATOM 705 N GLY A 46 -0.915 -2.937 -2.953 1.00 0.00 N ATOM 706 CA GLY A 46 -1.271 -1.798 -3.773 1.00 0.00 C ATOM 707 C GLY A 46 -0.482 -1.726 -5.062 1.00 0.00 C ATOM 708 O GLY A 46 0.359 -2.586 -5.336 1.00 0.00 O ATOM 0 H GLY A 46 0.075 -3.181 -2.964 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -2.335 -1.844 -4.007 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -1.110 -0.883 -3.203 1.00 0.00 H new ATOM 712 N GLU A 47 -0.766 -0.701 -5.861 1.00 0.00 N ATOM 713 CA GLU A 47 -0.085 -0.503 -7.136 1.00 0.00 C ATOM 714 C GLU A 47 0.525 0.898 -7.217 1.00 0.00 C ATOM 715 O GLU A 47 -0.125 1.893 -6.891 1.00 0.00 O ATOM 716 CB GLU A 47 -1.068 -0.728 -8.290 1.00 0.00 C ATOM 717 CG GLU A 47 -0.411 -0.801 -9.661 1.00 0.00 C ATOM 718 CD GLU A 47 -0.186 0.568 -10.276 1.00 0.00 C ATOM 719 OE1 GLU A 47 -1.183 1.249 -10.598 1.00 0.00 O ATOM 720 OE2 GLU A 47 0.987 0.959 -10.438 1.00 0.00 O ATOM 0 H GLU A 47 -1.467 0.008 -5.646 1.00 0.00 H new ATOM 0 HA GLU A 47 0.726 -1.227 -7.214 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -1.615 -1.654 -8.112 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -1.800 0.080 -8.292 1.00 0.00 H new ATOM 0 HG2 GLU A 47 0.545 -1.317 -9.574 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -1.035 -1.396 -10.327 1.00 0.00 H new ATOM 727 N LEU A 48 1.781 0.959 -7.657 1.00 0.00 N ATOM 728 CA LEU A 48 2.502 2.225 -7.805 1.00 0.00 C ATOM 729 C LEU A 48 3.638 2.063 -8.811 1.00 0.00 C ATOM 730 O LEU A 48 4.463 1.156 -8.688 1.00 0.00 O ATOM 731 CB LEU A 48 3.039 2.714 -6.456 1.00 0.00 C ATOM 732 CG LEU A 48 3.651 4.118 -6.467 1.00 0.00 C ATOM 733 CD1 LEU A 48 2.594 5.161 -6.803 1.00 0.00 C ATOM 734 CD2 LEU A 48 4.302 4.428 -5.127 1.00 0.00 C ATOM 0 H LEU A 48 2.326 0.138 -7.920 1.00 0.00 H new ATOM 0 HA LEU A 48 1.806 2.977 -8.177 1.00 0.00 H new ATOM 0 HB2 LEU A 48 2.225 2.696 -5.731 1.00 0.00 H new ATOM 0 HB3 LEU A 48 3.793 2.009 -6.106 1.00 0.00 H new ATOM 0 HG LEU A 48 4.421 4.150 -7.238 1.00 0.00 H new ATOM 0 HD11 LEU A 48 3.048 6.152 -6.806 1.00 0.00 H new ATOM 0 HD12 LEU A 48 2.175 4.951 -7.787 1.00 0.00 H new ATOM 0 HD13 LEU A 48 1.800 5.128 -6.057 1.00 0.00 H new ATOM 0 HD21 LEU A 48 4.731 5.430 -5.154 1.00 0.00 H new ATOM 0 HD22 LEU A 48 3.552 4.376 -4.338 1.00 0.00 H new ATOM 0 HD23 LEU A 48 5.089 3.701 -4.928 1.00 0.00 H new ATOM 746 N ASN A 49 3.666 2.949 -9.812 1.00 0.00 N ATOM 747 CA ASN A 49 4.703 2.910 -10.848 1.00 0.00 C ATOM 748 C ASN A 49 4.612 1.611 -11.653 1.00 0.00 C ATOM 749 O ASN A 49 5.627 1.026 -12.035 1.00 0.00 O ATOM 750 CB ASN A 49 6.099 3.067 -10.228 1.00 0.00 C ATOM 751 CG ASN A 49 6.238 4.341 -9.410 1.00 0.00 C ATOM 752 OD1 ASN A 49 5.630 5.366 -9.724 1.00 0.00 O ATOM 753 ND2 ASN A 49 7.040 4.283 -8.350 1.00 0.00 N ATOM 0 H ASN A 49 2.985 3.699 -9.927 1.00 0.00 H new ATOM 0 HA ASN A 49 4.537 3.746 -11.527 1.00 0.00 H new ATOM 0 HB2 ASN A 49 6.308 2.207 -9.592 1.00 0.00 H new ATOM 0 HB3 ASN A 49 6.847 3.066 -11.021 1.00 0.00 H new ATOM 0 HD21 ASN A 49 7.170 5.107 -7.763 1.00 0.00 H new ATOM 0 HD22 ASN A 49 7.525 3.415 -8.125 1.00 0.00 H new ATOM 760 N GLY A 50 3.369 1.175 -11.910 1.00 0.00 N ATOM 761 CA GLY A 50 3.129 -0.030 -12.683 1.00 0.00 C ATOM 762 C GLY A 50 3.520 -1.312 -11.970 1.00 0.00 C ATOM 763 O GLY A 50 3.467 -2.385 -12.572 1.00 0.00 O ATOM 0 H GLY A 50 2.523 1.646 -11.590 1.00 0.00 H new ATOM 0 HA2 GLY A 50 2.071 -0.079 -12.941 1.00 0.00 H new ATOM 0 HA3 GLY A 50 3.683 0.036 -13.620 1.00 0.00 H new ATOM 767 N LYS A 51 3.909 -1.225 -10.694 1.00 0.00 N ATOM 768 CA LYS A 51 4.309 -2.407 -9.942 1.00 0.00 C ATOM 769 C LYS A 51 3.306 -2.742 -8.843 1.00 0.00 C ATOM 770 O LYS A 51 2.879 -1.872 -8.082 1.00 0.00 O ATOM 771 CB LYS A 51 5.688 -2.190 -9.321 1.00 0.00 C ATOM 772 CG LYS A 51 6.758 -1.794 -10.323 1.00 0.00 C ATOM 773 CD LYS A 51 6.865 -2.793 -11.466 1.00 0.00 C ATOM 774 CE LYS A 51 7.995 -2.433 -12.421 1.00 0.00 C ATOM 775 NZ LYS A 51 7.746 -1.144 -13.129 1.00 0.00 N ATOM 0 H LYS A 51 3.954 -0.352 -10.168 1.00 0.00 H new ATOM 0 HA LYS A 51 4.343 -3.244 -10.639 1.00 0.00 H new ATOM 0 HB2 LYS A 51 5.614 -1.415 -8.558 1.00 0.00 H new ATOM 0 HB3 LYS A 51 5.997 -3.106 -8.817 1.00 0.00 H new ATOM 0 HG2 LYS A 51 6.531 -0.806 -10.725 1.00 0.00 H new ATOM 0 HG3 LYS A 51 7.720 -1.719 -9.816 1.00 0.00 H new ATOM 0 HD2 LYS A 51 7.033 -3.792 -11.063 1.00 0.00 H new ATOM 0 HD3 LYS A 51 5.922 -2.824 -12.012 1.00 0.00 H new ATOM 0 HE2 LYS A 51 8.930 -2.365 -11.865 1.00 0.00 H new ATOM 0 HE3 LYS A 51 8.117 -3.230 -13.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 7.771 -1.302 -14.157 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 6.813 -0.774 -12.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 8.481 -0.456 -12.867 1.00 0.00 H new ATOM 789 N GLU A 52 2.941 -4.018 -8.779 1.00 0.00 N ATOM 790 CA GLU A 52 1.996 -4.520 -7.781 1.00 0.00 C ATOM 791 C GLU A 52 2.731 -5.340 -6.717 1.00 0.00 C ATOM 792 O GLU A 52 3.654 -6.089 -7.044 1.00 0.00 O ATOM 793 CB GLU A 52 0.929 -5.388 -8.459 1.00 0.00 C ATOM 794 CG GLU A 52 1.499 -6.528 -9.291 1.00 0.00 C ATOM 795 CD GLU A 52 0.435 -7.274 -10.071 1.00 0.00 C ATOM 796 OE1 GLU A 52 -0.236 -8.145 -9.478 1.00 0.00 O ATOM 797 OE2 GLU A 52 0.274 -6.989 -11.277 1.00 0.00 O ATOM 0 H GLU A 52 3.290 -4.735 -9.415 1.00 0.00 H new ATOM 0 HA GLU A 52 1.514 -3.669 -7.299 1.00 0.00 H new ATOM 0 HB2 GLU A 52 0.272 -5.802 -7.694 1.00 0.00 H new ATOM 0 HB3 GLU A 52 0.314 -4.756 -9.099 1.00 0.00 H new ATOM 0 HG2 GLU A 52 2.240 -6.131 -9.985 1.00 0.00 H new ATOM 0 HG3 GLU A 52 2.019 -7.226 -8.635 1.00 0.00 H new ATOM 804 N GLY A 53 2.332 -5.205 -5.449 1.00 0.00 N ATOM 805 CA GLY A 53 2.993 -5.964 -4.394 1.00 0.00 C ATOM 806 C GLY A 53 2.412 -5.741 -3.008 1.00 0.00 C ATOM 807 O GLY A 53 1.521 -4.910 -2.820 1.00 0.00 O ATOM 0 H GLY A 53 1.576 -4.595 -5.138 1.00 0.00 H new ATOM 0 HA2 GLY A 53 2.934 -7.026 -4.634 1.00 0.00 H new ATOM 0 HA3 GLY A 53 4.050 -5.699 -4.379 1.00 0.00 H new ATOM 811 N VAL A 54 2.943 -6.484 -2.035 1.00 0.00 N ATOM 812 CA VAL A 54 2.480 -6.406 -0.647 1.00 0.00 C ATOM 813 C VAL A 54 3.406 -5.524 0.179 1.00 0.00 C ATOM 814 O VAL A 54 4.534 -5.238 -0.231 1.00 0.00 O ATOM 815 CB VAL A 54 2.395 -7.804 0.003 1.00 0.00 C ATOM 816 CG1 VAL A 54 1.453 -8.696 -0.788 1.00 0.00 C ATOM 817 CG2 VAL A 54 3.775 -8.441 0.119 1.00 0.00 C ATOM 0 H VAL A 54 3.700 -7.152 -2.184 1.00 0.00 H new ATOM 0 HA VAL A 54 1.481 -5.970 -0.666 1.00 0.00 H new ATOM 0 HB VAL A 54 1.998 -7.688 1.012 1.00 0.00 H new ATOM 0 HG11 VAL A 54 1.402 -9.679 -0.319 1.00 0.00 H new ATOM 0 HG12 VAL A 54 0.458 -8.250 -0.805 1.00 0.00 H new ATOM 0 HG13 VAL A 54 1.821 -8.800 -1.809 1.00 0.00 H new ATOM 0 HG21 VAL A 54 3.684 -9.424 0.580 1.00 0.00 H new ATOM 0 HG22 VAL A 54 4.212 -8.545 -0.874 1.00 0.00 H new ATOM 0 HG23 VAL A 54 4.417 -7.810 0.734 1.00 0.00 H new ATOM 827 N PHE A 55 2.919 -5.109 1.355 1.00 0.00 N ATOM 828 CA PHE A 55 3.693 -4.240 2.238 1.00 0.00 C ATOM 829 C PHE A 55 2.903 -3.780 3.471 1.00 0.00 C ATOM 830 O PHE A 55 1.724 -3.436 3.365 1.00 0.00 O ATOM 831 CB PHE A 55 4.133 -2.988 1.460 1.00 0.00 C ATOM 832 CG PHE A 55 2.975 -2.166 0.944 1.00 0.00 C ATOM 833 CD1 PHE A 55 2.406 -1.173 1.729 1.00 0.00 C ATOM 834 CD2 PHE A 55 2.451 -2.393 -0.319 1.00 0.00 C ATOM 835 CE1 PHE A 55 1.342 -0.425 1.265 1.00 0.00 C ATOM 836 CE2 PHE A 55 1.385 -1.647 -0.788 1.00 0.00 C ATOM 837 CZ PHE A 55 0.830 -0.662 0.007 1.00 0.00 C ATOM 0 H PHE A 55 1.997 -5.361 1.712 1.00 0.00 H new ATOM 0 HA PHE A 55 4.546 -4.824 2.583 1.00 0.00 H new ATOM 0 HB2 PHE A 55 4.751 -2.366 2.107 1.00 0.00 H new ATOM 0 HB3 PHE A 55 4.757 -3.292 0.619 1.00 0.00 H new ATOM 0 HD1 PHE A 55 2.801 -0.983 2.716 1.00 0.00 H new ATOM 0 HD2 PHE A 55 2.880 -3.162 -0.944 1.00 0.00 H new ATOM 0 HE1 PHE A 55 0.911 0.345 1.887 1.00 0.00 H new ATOM 0 HE2 PHE A 55 0.987 -1.834 -1.774 1.00 0.00 H new ATOM 0 HZ PHE A 55 -0.003 -0.079 -0.357 1.00 0.00 H new ATOM 847 N PRO A 56 3.539 -3.795 4.667 1.00 0.00 N ATOM 848 CA PRO A 56 2.942 -3.259 5.892 1.00 0.00 C ATOM 849 C PRO A 56 2.387 -1.879 5.627 1.00 0.00 C ATOM 850 O PRO A 56 2.901 -1.139 4.793 1.00 0.00 O ATOM 851 CB PRO A 56 4.120 -3.172 6.883 1.00 0.00 C ATOM 852 CG PRO A 56 5.343 -3.564 6.116 1.00 0.00 C ATOM 853 CD PRO A 56 4.875 -4.341 4.918 1.00 0.00 C ATOM 0 HA PRO A 56 2.124 -3.873 6.268 1.00 0.00 H new ATOM 0 HB2 PRO A 56 4.218 -2.163 7.283 1.00 0.00 H new ATOM 0 HB3 PRO A 56 3.964 -3.837 7.732 1.00 0.00 H new ATOM 0 HG2 PRO A 56 5.906 -2.682 5.809 1.00 0.00 H new ATOM 0 HG3 PRO A 56 6.009 -4.168 6.732 1.00 0.00 H new ATOM 0 HD2 PRO A 56 5.535 -4.199 4.063 1.00 0.00 H new ATOM 0 HD3 PRO A 56 4.841 -5.412 5.120 1.00 0.00 H new ATOM 861 N ASP A 57 1.340 -1.531 6.376 1.00 0.00 N ATOM 862 CA ASP A 57 0.631 -0.276 6.165 1.00 0.00 C ATOM 863 C ASP A 57 0.994 0.823 7.171 1.00 0.00 C ATOM 864 O ASP A 57 0.225 1.776 7.323 1.00 0.00 O ATOM 865 CB ASP A 57 -0.884 -0.536 6.224 1.00 0.00 C ATOM 866 CG ASP A 57 -1.412 -0.801 7.625 1.00 0.00 C ATOM 867 OD1 ASP A 57 -1.143 -1.890 8.172 1.00 0.00 O ATOM 868 OD2 ASP A 57 -2.111 0.079 8.168 1.00 0.00 O ATOM 0 H ASP A 57 0.967 -2.103 7.133 1.00 0.00 H new ATOM 0 HA ASP A 57 0.936 0.091 5.185 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -1.406 0.325 5.807 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -1.121 -1.391 5.590 1.00 0.00 H new ATOM 873 N ASN A 58 2.141 0.729 7.867 1.00 0.00 N ATOM 874 CA ASN A 58 2.502 1.754 8.851 1.00 0.00 C ATOM 875 C ASN A 58 3.046 3.017 8.176 1.00 0.00 C ATOM 876 O ASN A 58 3.232 4.039 8.836 1.00 0.00 O ATOM 877 CB ASN A 58 3.551 1.210 9.836 1.00 0.00 C ATOM 878 CG ASN A 58 3.039 0.042 10.663 1.00 0.00 C ATOM 879 OD1 ASN A 58 2.442 0.232 11.722 1.00 0.00 O ATOM 880 ND2 ASN A 58 3.283 -1.177 10.190 1.00 0.00 N ATOM 0 H ASN A 58 2.817 -0.029 7.768 1.00 0.00 H new ATOM 0 HA ASN A 58 1.593 2.016 9.393 1.00 0.00 H new ATOM 0 HB2 ASN A 58 4.434 0.895 9.280 1.00 0.00 H new ATOM 0 HB3 ASN A 58 3.864 2.012 10.505 1.00 0.00 H new ATOM 0 HD21 ASN A 58 2.972 -1.998 10.710 1.00 0.00 H new ATOM 0 HD22 ASN A 58 3.781 -1.291 9.307 1.00 0.00 H new ATOM 887 N PHE A 59 3.298 2.950 6.863 1.00 0.00 N ATOM 888 CA PHE A 59 3.811 4.098 6.127 1.00 0.00 C ATOM 889 C PHE A 59 2.716 4.736 5.264 1.00 0.00 C ATOM 890 O PHE A 59 3.005 5.620 4.460 1.00 0.00 O ATOM 891 CB PHE A 59 5.002 3.692 5.250 1.00 0.00 C ATOM 892 CG PHE A 59 6.178 3.175 6.032 1.00 0.00 C ATOM 893 CD1 PHE A 59 6.180 1.883 6.530 1.00 0.00 C ATOM 894 CD2 PHE A 59 7.278 3.984 6.270 1.00 0.00 C ATOM 895 CE1 PHE A 59 7.257 1.406 7.252 1.00 0.00 C ATOM 896 CE2 PHE A 59 8.359 3.512 6.990 1.00 0.00 C ATOM 897 CZ PHE A 59 8.348 2.222 7.482 1.00 0.00 C ATOM 0 H PHE A 59 3.154 2.114 6.296 1.00 0.00 H new ATOM 0 HA PHE A 59 4.147 4.835 6.856 1.00 0.00 H new ATOM 0 HB2 PHE A 59 4.679 2.925 4.546 1.00 0.00 H new ATOM 0 HB3 PHE A 59 5.318 4.553 4.661 1.00 0.00 H new ATOM 0 HD1 PHE A 59 5.330 1.241 6.352 1.00 0.00 H new ATOM 0 HD2 PHE A 59 7.290 4.994 5.889 1.00 0.00 H new ATOM 0 HE1 PHE A 59 7.246 0.397 7.636 1.00 0.00 H new ATOM 0 HE2 PHE A 59 9.211 4.151 7.168 1.00 0.00 H new ATOM 0 HZ PHE A 59 9.191 1.851 8.046 1.00 0.00 H new ATOM 907 N ALA A 60 1.467 4.269 5.410 1.00 0.00 N ATOM 908 CA ALA A 60 0.343 4.818 4.654 1.00 0.00 C ATOM 909 C ALA A 60 -0.961 4.711 5.451 1.00 0.00 C ATOM 910 O ALA A 60 -1.146 3.777 6.234 1.00 0.00 O ATOM 911 CB ALA A 60 0.209 4.095 3.321 1.00 0.00 C ATOM 0 H ALA A 60 1.215 3.512 6.046 1.00 0.00 H new ATOM 0 HA ALA A 60 0.538 5.874 4.468 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -0.631 4.511 2.764 1.00 0.00 H new ATOM 0 HB2 ALA A 60 1.125 4.222 2.744 1.00 0.00 H new ATOM 0 HB3 ALA A 60 0.037 3.033 3.499 1.00 0.00 H new ATOM 917 N VAL A 61 -1.865 5.670 5.242 1.00 0.00 N ATOM 918 CA VAL A 61 -3.158 5.684 5.930 1.00 0.00 C ATOM 919 C VAL A 61 -4.306 5.599 4.922 1.00 0.00 C ATOM 920 O VAL A 61 -4.264 6.227 3.861 1.00 0.00 O ATOM 921 CB VAL A 61 -3.327 6.948 6.805 1.00 0.00 C ATOM 922 CG1 VAL A 61 -3.297 8.212 5.955 1.00 0.00 C ATOM 923 CG2 VAL A 61 -4.615 6.874 7.617 1.00 0.00 C ATOM 0 H VAL A 61 -1.725 6.450 4.600 1.00 0.00 H new ATOM 0 HA VAL A 61 -3.185 4.811 6.583 1.00 0.00 H new ATOM 0 HB VAL A 61 -2.487 6.990 7.498 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -3.418 9.085 6.597 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -2.343 8.276 5.432 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -4.108 8.181 5.228 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -4.714 7.773 8.225 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -5.467 6.797 6.942 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -4.586 5.999 8.266 1.00 0.00 H new ATOM 933 N GLN A 62 -5.327 4.817 5.267 1.00 0.00 N ATOM 934 CA GLN A 62 -6.518 4.672 4.430 1.00 0.00 C ATOM 935 C GLN A 62 -7.500 5.815 4.706 1.00 0.00 C ATOM 936 O GLN A 62 -7.758 6.154 5.864 1.00 0.00 O ATOM 937 CB GLN A 62 -7.184 3.320 4.708 1.00 0.00 C ATOM 938 CG GLN A 62 -8.522 3.129 4.010 1.00 0.00 C ATOM 939 CD GLN A 62 -9.685 3.083 4.984 1.00 0.00 C ATOM 940 OE1 GLN A 62 -9.695 3.786 5.996 1.00 0.00 O ATOM 941 NE2 GLN A 62 -10.668 2.239 4.695 1.00 0.00 N ATOM 0 H GLN A 62 -5.353 4.270 6.127 1.00 0.00 H new ATOM 0 HA GLN A 62 -6.224 4.714 3.381 1.00 0.00 H new ATOM 0 HB2 GLN A 62 -6.508 2.524 4.397 1.00 0.00 H new ATOM 0 HB3 GLN A 62 -7.329 3.213 5.783 1.00 0.00 H new ATOM 0 HG2 GLN A 62 -8.678 3.943 3.301 1.00 0.00 H new ATOM 0 HG3 GLN A 62 -8.499 2.204 3.433 1.00 0.00 H new ATOM 0 HE21 GLN A 62 -10.622 1.674 3.847 1.00 0.00 H new ATOM 0 HE22 GLN A 62 -11.469 2.155 5.321 1.00 0.00 H new