USER MOD reduce.3.24.130724 H: found=0, std=0, add=456, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 458 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 12 ASN : amide:sc= 0.618 K(o=-0.31,f=-4.5) USER MOD Set 1.2: A 33 ASN : amide:sc= -0.926! C(o=-0.31!,f=-2.9!) USER MOD Single : A 10 MET CE :methyl -143:sc= -2.83! (180deg=-5.24!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ -118:sc= 0.542 (180deg=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0359) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 CYS SG : rot -65:sc= 0.36 USER MOD Single : A 39 HIS : no HD1:sc= -0.146 X(o=-0.15,f=-0.41) USER MOD Single : A 40 THR OG1 : rot 63:sc= 1.24 USER MOD Single : A 41 GLN : amide:sc= -0.0698 K(o=-0.07,f=-2.5!) USER MOD Single : A 43 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0873) USER MOD Single : A 44 MET CE :methyl 175:sc= -1.14 (180deg=-1.43) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 GLN : amide:sc= 0 K(o=0,f=-0.68) USER MOD Single : A 49 LYS NZ :NH3+ -145:sc= 1.46 (180deg=-0.133) USER MOD Single : A 52 ASN : amide:sc= -0.0605 K(o=-0.06,f=-0.78) USER MOD Single : A 60 LYS NZ :NH3+ 167:sc= -0.0466 (180deg=-0.25) USER MOD ----------------------------------------------------------------- ATOM 123 N TRP A 9 -10.828 1.289 -3.534 1.00 3.32 N ATOM 124 CA TRP A 9 -9.840 1.336 -2.464 1.00 71.21 C ATOM 125 C TRP A 9 -10.123 0.245 -1.439 1.00 40.50 C ATOM 126 O TRP A 9 -9.232 -0.523 -1.079 1.00 71.44 O ATOM 127 CB TRP A 9 -9.843 2.715 -1.794 1.00 31.11 C ATOM 128 CG TRP A 9 -9.096 2.767 -0.493 1.00 23.14 C ATOM 129 CD1 TRP A 9 -9.575 3.224 0.699 1.00 51.41 C ATOM 130 CD2 TRP A 9 -7.749 2.341 -0.247 1.00 62.14 C ATOM 131 NE1 TRP A 9 -8.612 3.113 1.671 1.00 11.05 N ATOM 132 CE2 TRP A 9 -7.481 2.572 1.117 1.00 14.12 C ATOM 133 CE3 TRP A 9 -6.748 1.785 -1.045 1.00 22.24 C ATOM 134 CZ2 TRP A 9 -6.250 2.266 1.694 1.00 20.32 C ATOM 135 CZ3 TRP A 9 -5.531 1.483 -0.472 1.00 11.24 C ATOM 136 CH2 TRP A 9 -5.290 1.722 0.887 1.00 52.32 C ATOM 0 HA TRP A 9 -8.853 1.164 -2.892 1.00 71.21 H new ATOM 0 HB2 TRP A 9 -9.407 3.441 -2.480 1.00 31.11 H new ATOM 0 HB3 TRP A 9 -10.875 3.020 -1.620 1.00 31.11 H new ATOM 0 HD1 TRP A 9 -10.569 3.617 0.856 1.00 51.41 H new ATOM 0 HE1 TRP A 9 -8.721 3.388 2.647 1.00 11.05 H new ATOM 0 HE3 TRP A 9 -6.924 1.595 -2.093 1.00 22.24 H new ATOM 0 HZ2 TRP A 9 -6.061 2.452 2.741 1.00 20.32 H new ATOM 0 HZ3 TRP A 9 -4.749 1.054 -1.082 1.00 11.24 H new ATOM 0 HH2 TRP A 9 -4.326 1.471 1.306 1.00 52.32 H new ATOM 147 N MET A 10 -11.372 0.172 -0.997 1.00 22.25 N ATOM 148 CA MET A 10 -11.793 -0.847 -0.043 1.00 5.24 C ATOM 149 C MET A 10 -11.477 -2.243 -0.567 1.00 23.43 C ATOM 150 O MET A 10 -11.018 -3.106 0.179 1.00 2.35 O ATOM 151 CB MET A 10 -13.295 -0.728 0.231 1.00 14.44 C ATOM 152 CG MET A 10 -13.822 -1.673 1.307 1.00 51.55 C ATOM 153 SD MET A 10 -13.392 -1.164 2.990 1.00 41.50 S ATOM 154 CE MET A 10 -11.654 -1.586 3.076 1.00 44.21 C ATOM 0 H MET A 10 -12.114 0.809 -1.285 1.00 22.25 H new ATOM 0 HA MET A 10 -11.244 -0.689 0.885 1.00 5.24 H new ATOM 0 HB2 MET A 10 -13.517 0.297 0.526 1.00 14.44 H new ATOM 0 HB3 MET A 10 -13.836 -0.917 -0.696 1.00 14.44 H new ATOM 0 HG2 MET A 10 -14.907 -1.739 1.222 1.00 51.55 H new ATOM 0 HG3 MET A 10 -13.427 -2.673 1.126 1.00 51.55 H new ATOM 0 HE1 MET A 10 -11.419 -1.958 4.073 1.00 44.21 H new ATOM 0 HE2 MET A 10 -11.430 -2.357 2.339 1.00 44.21 H new ATOM 0 HE3 MET A 10 -11.054 -0.700 2.868 1.00 44.21 H new ATOM 164 N LYS A 11 -11.710 -2.451 -1.859 1.00 73.22 N ATOM 165 CA LYS A 11 -11.489 -3.751 -2.471 1.00 15.03 C ATOM 166 C LYS A 11 -10.002 -4.084 -2.488 1.00 41.20 C ATOM 167 O LYS A 11 -9.581 -5.132 -1.998 1.00 23.32 O ATOM 168 CB LYS A 11 -12.035 -3.768 -3.899 1.00 3.53 C ATOM 169 CG LYS A 11 -12.062 -5.153 -4.517 1.00 13.14 C ATOM 170 CD LYS A 11 -12.270 -5.100 -6.020 1.00 55.43 C ATOM 171 CE LYS A 11 -11.057 -4.520 -6.728 1.00 30.24 C ATOM 172 NZ LYS A 11 -11.194 -4.567 -8.209 1.00 4.01 N ATOM 0 H LYS A 11 -12.052 -1.735 -2.500 1.00 73.22 H new ATOM 0 HA LYS A 11 -12.015 -4.500 -1.880 1.00 15.03 H new ATOM 0 HB2 LYS A 11 -13.045 -3.359 -3.899 1.00 3.53 H new ATOM 0 HB3 LYS A 11 -11.426 -3.112 -4.521 1.00 3.53 H new ATOM 0 HG2 LYS A 11 -11.126 -5.666 -4.298 1.00 13.14 H new ATOM 0 HG3 LYS A 11 -12.860 -5.738 -4.061 1.00 13.14 H new ATOM 0 HD2 LYS A 11 -12.468 -6.103 -6.397 1.00 55.43 H new ATOM 0 HD3 LYS A 11 -13.149 -4.496 -6.246 1.00 55.43 H new ATOM 0 HE2 LYS A 11 -10.913 -3.487 -6.411 1.00 30.24 H new ATOM 0 HE3 LYS A 11 -10.166 -5.072 -6.430 1.00 30.24 H new ATOM 0 HZ1 LYS A 11 -10.344 -4.161 -8.649 1.00 4.01 H new ATOM 0 HZ2 LYS A 11 -11.305 -5.554 -8.516 1.00 4.01 H new ATOM 0 HZ3 LYS A 11 -12.029 -4.018 -8.498 1.00 4.01 H new ATOM 186 N ASN A 12 -9.214 -3.173 -3.044 1.00 23.13 N ATOM 187 CA ASN A 12 -7.773 -3.358 -3.144 1.00 65.24 C ATOM 188 C ASN A 12 -7.139 -3.486 -1.768 1.00 55.24 C ATOM 189 O ASN A 12 -6.143 -4.186 -1.602 1.00 3.11 O ATOM 190 CB ASN A 12 -7.129 -2.192 -3.898 1.00 64.44 C ATOM 191 CG ASN A 12 -7.535 -2.134 -5.359 1.00 12.12 C ATOM 192 OD1 ASN A 12 -7.901 -3.146 -5.957 1.00 13.04 O ATOM 193 ND2 ASN A 12 -7.456 -0.950 -5.949 1.00 3.14 N ATOM 0 H ASN A 12 -9.552 -2.293 -3.435 1.00 23.13 H new ATOM 0 HA ASN A 12 -7.599 -4.282 -3.696 1.00 65.24 H new ATOM 0 HB2 ASN A 12 -7.405 -1.256 -3.413 1.00 64.44 H new ATOM 0 HB3 ASN A 12 -6.044 -2.278 -3.831 1.00 64.44 H new ATOM 0 HD21 ASN A 12 -7.703 -0.853 -6.934 1.00 3.14 H new ATOM 0 HD22 ASN A 12 -7.148 -0.135 -5.418 1.00 3.14 H new ATOM 200 N TYR A 13 -7.718 -2.806 -0.786 1.00 22.31 N ATOM 201 CA TYR A 13 -7.221 -2.869 0.579 1.00 71.42 C ATOM 202 C TYR A 13 -7.349 -4.288 1.122 1.00 33.33 C ATOM 203 O TYR A 13 -6.434 -4.793 1.771 1.00 21.32 O ATOM 204 CB TYR A 13 -7.980 -1.879 1.468 1.00 52.13 C ATOM 205 CG TYR A 13 -7.409 -1.736 2.864 1.00 62.51 C ATOM 206 CD1 TYR A 13 -6.093 -1.337 3.057 1.00 43.31 C ATOM 207 CD2 TYR A 13 -8.189 -1.984 3.986 1.00 0.44 C ATOM 208 CE1 TYR A 13 -5.569 -1.198 4.328 1.00 34.53 C ATOM 209 CE2 TYR A 13 -7.672 -1.845 5.260 1.00 72.32 C ATOM 210 CZ TYR A 13 -6.363 -1.450 5.426 1.00 0.12 C ATOM 211 OH TYR A 13 -5.846 -1.311 6.695 1.00 43.30 O ATOM 0 H TYR A 13 -8.532 -2.205 -0.912 1.00 22.31 H new ATOM 0 HA TYR A 13 -6.167 -2.593 0.582 1.00 71.42 H new ATOM 0 HB2 TYR A 13 -7.981 -0.901 0.986 1.00 52.13 H new ATOM 0 HB3 TYR A 13 -9.019 -2.198 1.543 1.00 52.13 H new ATOM 0 HD1 TYR A 13 -5.469 -1.132 2.200 1.00 43.31 H new ATOM 0 HD2 TYR A 13 -9.217 -2.291 3.861 1.00 0.44 H new ATOM 0 HE1 TYR A 13 -4.541 -0.893 4.460 1.00 34.53 H new ATOM 0 HE2 TYR A 13 -8.292 -2.045 6.122 1.00 72.32 H new ATOM 0 HH TYR A 13 -6.538 -1.526 7.355 1.00 43.30 H new ATOM 221 N GLU A 14 -8.472 -4.938 0.825 1.00 52.22 N ATOM 222 CA GLU A 14 -8.699 -6.316 1.254 1.00 24.23 C ATOM 223 C GLU A 14 -7.662 -7.248 0.631 1.00 72.50 C ATOM 224 O GLU A 14 -7.133 -8.140 1.304 1.00 30.05 O ATOM 225 CB GLU A 14 -10.113 -6.771 0.886 1.00 70.20 C ATOM 226 CG GLU A 14 -11.210 -6.001 1.606 1.00 54.53 C ATOM 227 CD GLU A 14 -11.162 -6.171 3.112 1.00 72.45 C ATOM 228 OE1 GLU A 14 -11.577 -7.239 3.610 1.00 15.44 O ATOM 229 OE2 GLU A 14 -10.727 -5.235 3.812 1.00 43.13 O ATOM 0 H GLU A 14 -9.239 -4.532 0.289 1.00 52.22 H new ATOM 0 HA GLU A 14 -8.596 -6.357 2.338 1.00 24.23 H new ATOM 0 HB2 GLU A 14 -10.251 -6.663 -0.190 1.00 70.20 H new ATOM 0 HB3 GLU A 14 -10.215 -7.832 1.116 1.00 70.20 H new ATOM 0 HG2 GLU A 14 -11.123 -4.942 1.362 1.00 54.53 H new ATOM 0 HG3 GLU A 14 -12.181 -6.334 1.239 1.00 54.53 H new ATOM 236 N GLU A 15 -7.373 -7.035 -0.652 1.00 53.44 N ATOM 237 CA GLU A 15 -6.310 -7.768 -1.334 1.00 22.23 C ATOM 238 C GLU A 15 -4.966 -7.499 -0.665 1.00 15.02 C ATOM 239 O GLU A 15 -4.219 -8.423 -0.341 1.00 42.24 O ATOM 240 CB GLU A 15 -6.221 -7.359 -2.808 1.00 2.43 C ATOM 241 CG GLU A 15 -6.999 -8.251 -3.761 1.00 41.33 C ATOM 242 CD GLU A 15 -8.496 -8.200 -3.543 1.00 42.04 C ATOM 243 OE1 GLU A 15 -9.155 -7.305 -4.109 1.00 32.43 O ATOM 244 OE2 GLU A 15 -9.027 -9.080 -2.836 1.00 53.05 O ATOM 0 H GLU A 15 -7.861 -6.360 -1.240 1.00 53.44 H new ATOM 0 HA GLU A 15 -6.547 -8.830 -1.271 1.00 22.23 H new ATOM 0 HB2 GLU A 15 -6.585 -6.336 -2.910 1.00 2.43 H new ATOM 0 HB3 GLU A 15 -5.173 -7.356 -3.108 1.00 2.43 H new ATOM 0 HG2 GLU A 15 -6.778 -7.955 -4.786 1.00 41.33 H new ATOM 0 HG3 GLU A 15 -6.657 -9.280 -3.646 1.00 41.33 H new ATOM 251 N LEU A 16 -4.683 -6.219 -0.460 1.00 32.44 N ATOM 252 CA LEU A 16 -3.421 -5.766 0.111 1.00 11.51 C ATOM 253 C LEU A 16 -3.157 -6.407 1.471 1.00 33.12 C ATOM 254 O LEU A 16 -2.085 -6.968 1.699 1.00 24.01 O ATOM 255 CB LEU A 16 -3.446 -4.247 0.255 1.00 73.30 C ATOM 256 CG LEU A 16 -2.153 -3.622 0.766 1.00 51.40 C ATOM 257 CD1 LEU A 16 -1.078 -3.654 -0.309 1.00 33.54 C ATOM 258 CD2 LEU A 16 -2.410 -2.204 1.238 1.00 41.11 C ATOM 0 H LEU A 16 -5.327 -5.461 -0.687 1.00 32.44 H new ATOM 0 HA LEU A 16 -2.617 -6.066 -0.561 1.00 11.51 H new ATOM 0 HB2 LEU A 16 -3.683 -3.810 -0.715 1.00 73.30 H new ATOM 0 HB3 LEU A 16 -4.255 -3.976 0.933 1.00 73.30 H new ATOM 0 HG LEU A 16 -1.793 -4.206 1.613 1.00 51.40 H new ATOM 0 HD11 LEU A 16 -0.164 -3.203 0.077 1.00 33.54 H new ATOM 0 HD12 LEU A 16 -0.880 -4.687 -0.595 1.00 33.54 H new ATOM 0 HD13 LEU A 16 -1.418 -3.095 -1.181 1.00 33.54 H new ATOM 0 HD21 LEU A 16 -1.480 -1.767 1.601 1.00 41.11 H new ATOM 0 HD22 LEU A 16 -2.792 -1.608 0.409 1.00 41.11 H new ATOM 0 HD23 LEU A 16 -3.144 -2.216 2.044 1.00 41.11 H new ATOM 270 N LYS A 17 -4.141 -6.316 2.365 1.00 63.23 N ATOM 271 CA LYS A 17 -4.033 -6.882 3.710 1.00 10.10 C ATOM 272 C LYS A 17 -3.590 -8.330 3.648 1.00 24.52 C ATOM 273 O LYS A 17 -2.606 -8.724 4.275 1.00 51.31 O ATOM 274 CB LYS A 17 -5.387 -6.826 4.415 1.00 43.54 C ATOM 275 CG LYS A 17 -5.921 -5.424 4.628 1.00 44.03 C ATOM 276 CD LYS A 17 -7.426 -5.440 4.837 1.00 12.14 C ATOM 277 CE LYS A 17 -7.815 -6.071 6.165 1.00 1.12 C ATOM 278 NZ LYS A 17 -9.290 -6.181 6.308 1.00 11.14 N ATOM 0 H LYS A 17 -5.030 -5.851 2.180 1.00 63.23 H new ATOM 0 HA LYS A 17 -3.297 -6.296 4.260 1.00 10.10 H new ATOM 0 HB2 LYS A 17 -6.112 -7.393 3.831 1.00 43.54 H new ATOM 0 HB3 LYS A 17 -5.301 -7.320 5.383 1.00 43.54 H new ATOM 0 HG2 LYS A 17 -5.435 -4.974 5.493 1.00 44.03 H new ATOM 0 HG3 LYS A 17 -5.677 -4.803 3.766 1.00 44.03 H new ATOM 0 HD2 LYS A 17 -7.808 -4.420 4.796 1.00 12.14 H new ATOM 0 HD3 LYS A 17 -7.898 -5.990 4.023 1.00 12.14 H new ATOM 0 HE2 LYS A 17 -7.367 -7.061 6.243 1.00 1.12 H new ATOM 0 HE3 LYS A 17 -7.413 -5.474 6.984 1.00 1.12 H new ATOM 0 HZ1 LYS A 17 -9.603 -5.614 7.122 1.00 11.14 H new ATOM 0 HZ2 LYS A 17 -9.750 -5.829 5.444 1.00 11.14 H new ATOM 0 HZ3 LYS A 17 -9.551 -7.176 6.458 1.00 11.14 H new ATOM 292 N SER A 18 -4.332 -9.111 2.884 1.00 62.43 N ATOM 293 CA SER A 18 -4.072 -10.535 2.760 1.00 11.22 C ATOM 294 C SER A 18 -2.694 -10.793 2.150 1.00 43.10 C ATOM 295 O SER A 18 -1.916 -11.589 2.673 1.00 54.05 O ATOM 296 CB SER A 18 -5.159 -11.194 1.905 1.00 13.11 C ATOM 297 OG SER A 18 -5.075 -12.608 1.960 1.00 22.15 O ATOM 0 H SER A 18 -5.126 -8.780 2.336 1.00 62.43 H new ATOM 0 HA SER A 18 -4.087 -10.972 3.759 1.00 11.22 H new ATOM 0 HB2 SER A 18 -6.141 -10.873 2.252 1.00 13.11 H new ATOM 0 HB3 SER A 18 -5.062 -10.862 0.871 1.00 13.11 H new ATOM 0 HG SER A 18 -5.782 -13.000 1.406 1.00 22.15 H new ATOM 303 N PHE A 19 -2.381 -10.090 1.071 1.00 2.05 N ATOM 304 CA PHE A 19 -1.167 -10.370 0.313 1.00 72.12 C ATOM 305 C PHE A 19 0.089 -9.962 1.091 1.00 64.23 C ATOM 306 O PHE A 19 1.076 -10.703 1.117 1.00 32.14 O ATOM 307 CB PHE A 19 -1.204 -9.668 -1.043 1.00 65.44 C ATOM 308 CG PHE A 19 -0.346 -10.337 -2.084 1.00 54.05 C ATOM 309 CD1 PHE A 19 -0.831 -11.421 -2.801 1.00 12.43 C ATOM 310 CD2 PHE A 19 0.939 -9.888 -2.346 1.00 4.30 C ATOM 311 CE1 PHE A 19 -0.052 -12.042 -3.759 1.00 51.25 C ATOM 312 CE2 PHE A 19 1.722 -10.507 -3.305 1.00 55.41 C ATOM 313 CZ PHE A 19 1.225 -11.584 -4.010 1.00 41.31 C ATOM 0 H PHE A 19 -2.946 -9.326 0.701 1.00 2.05 H new ATOM 0 HA PHE A 19 -1.123 -11.447 0.149 1.00 72.12 H new ATOM 0 HB2 PHE A 19 -2.234 -9.634 -1.398 1.00 65.44 H new ATOM 0 HB3 PHE A 19 -0.875 -8.636 -0.919 1.00 65.44 H new ATOM 0 HD1 PHE A 19 -1.830 -11.784 -2.608 1.00 12.43 H new ATOM 0 HD2 PHE A 19 1.333 -9.046 -1.796 1.00 4.30 H new ATOM 0 HE1 PHE A 19 -0.442 -12.885 -4.310 1.00 51.25 H new ATOM 0 HE2 PHE A 19 2.721 -10.147 -3.501 1.00 55.41 H new ATOM 0 HZ PHE A 19 1.835 -12.068 -4.758 1.00 41.31 H new ATOM 323 N VAL A 20 0.057 -8.792 1.723 1.00 11.12 N ATOM 324 CA VAL A 20 1.185 -8.345 2.534 1.00 5.05 C ATOM 325 C VAL A 20 1.344 -9.222 3.772 1.00 30.52 C ATOM 326 O VAL A 20 2.461 -9.548 4.165 1.00 4.33 O ATOM 327 CB VAL A 20 1.049 -6.868 2.956 1.00 14.31 C ATOM 328 CG1 VAL A 20 2.181 -6.469 3.889 1.00 12.21 C ATOM 329 CG2 VAL A 20 1.035 -5.968 1.731 1.00 51.03 C ATOM 0 H VAL A 20 -0.729 -8.142 1.690 1.00 11.12 H new ATOM 0 HA VAL A 20 2.075 -8.435 1.911 1.00 5.05 H new ATOM 0 HB VAL A 20 0.106 -6.750 3.489 1.00 14.31 H new ATOM 0 HG11 VAL A 20 2.066 -5.423 4.174 1.00 12.21 H new ATOM 0 HG12 VAL A 20 2.154 -7.094 4.782 1.00 12.21 H new ATOM 0 HG13 VAL A 20 3.136 -6.603 3.381 1.00 12.21 H new ATOM 0 HG21 VAL A 20 0.938 -4.928 2.044 1.00 51.03 H new ATOM 0 HG22 VAL A 20 1.964 -6.095 1.176 1.00 51.03 H new ATOM 0 HG23 VAL A 20 0.192 -6.234 1.093 1.00 51.03 H new ATOM 339 N ARG A 21 0.231 -9.626 4.370 1.00 64.31 N ATOM 340 CA ARG A 21 0.269 -10.528 5.521 1.00 65.00 C ATOM 341 C ARG A 21 0.957 -11.839 5.134 1.00 2.23 C ATOM 342 O ARG A 21 1.576 -12.501 5.966 1.00 43.33 O ATOM 343 CB ARG A 21 -1.161 -10.781 6.036 1.00 40.55 C ATOM 344 CG ARG A 21 -1.259 -11.612 7.313 1.00 2.31 C ATOM 345 CD ARG A 21 -1.192 -13.104 7.026 1.00 24.42 C ATOM 346 NE ARG A 21 -1.420 -13.913 8.222 1.00 62.14 N ATOM 347 CZ ARG A 21 -0.585 -14.860 8.644 1.00 74.54 C ATOM 348 NH1 ARG A 21 0.588 -15.033 8.045 1.00 20.13 N ATOM 349 NH2 ARG A 21 -0.912 -15.623 9.678 1.00 44.11 N ATOM 0 H ARG A 21 -0.707 -9.347 4.081 1.00 64.31 H new ATOM 0 HA ARG A 21 0.844 -10.067 6.325 1.00 65.00 H new ATOM 0 HB2 ARG A 21 -1.642 -9.818 6.211 1.00 40.55 H new ATOM 0 HB3 ARG A 21 -1.728 -11.282 5.252 1.00 40.55 H new ATOM 0 HG2 ARG A 21 -0.450 -11.336 7.989 1.00 2.31 H new ATOM 0 HG3 ARG A 21 -2.194 -11.382 7.825 1.00 2.31 H new ATOM 0 HD2 ARG A 21 -1.935 -13.360 6.271 1.00 24.42 H new ATOM 0 HD3 ARG A 21 -0.215 -13.347 6.607 1.00 24.42 H new ATOM 0 HE ARG A 21 -2.267 -13.742 8.764 1.00 62.14 H new ATOM 0 HH11 ARG A 21 0.852 -14.439 7.259 1.00 20.13 H new ATOM 0 HH12 ARG A 21 1.225 -15.760 8.371 1.00 20.13 H new ATOM 0 HH21 ARG A 21 -1.805 -15.485 10.152 1.00 44.11 H new ATOM 0 HH22 ARG A 21 -0.271 -16.348 10.000 1.00 44.11 H new ATOM 363 N LYS A 22 0.850 -12.195 3.860 1.00 23.22 N ATOM 364 CA LYS A 22 1.452 -13.407 3.341 1.00 14.02 C ATOM 365 C LYS A 22 2.949 -13.223 3.074 1.00 14.34 C ATOM 366 O LYS A 22 3.785 -13.822 3.752 1.00 52.30 O ATOM 367 CB LYS A 22 0.744 -13.824 2.050 1.00 63.40 C ATOM 368 CG LYS A 22 -0.320 -14.903 2.220 1.00 12.45 C ATOM 369 CD LYS A 22 -1.401 -14.488 3.200 1.00 11.32 C ATOM 370 CE LYS A 22 -2.629 -15.377 3.085 1.00 53.53 C ATOM 371 NZ LYS A 22 -2.316 -16.810 3.327 1.00 51.24 N ATOM 0 H LYS A 22 0.344 -11.650 3.162 1.00 23.22 H new ATOM 0 HA LYS A 22 1.339 -14.187 4.094 1.00 14.02 H new ATOM 0 HB2 LYS A 22 0.280 -12.943 1.607 1.00 63.40 H new ATOM 0 HB3 LYS A 22 1.492 -14.180 1.342 1.00 63.40 H new ATOM 0 HG2 LYS A 22 -0.772 -15.121 1.253 1.00 12.45 H new ATOM 0 HG3 LYS A 22 0.150 -15.823 2.567 1.00 12.45 H new ATOM 0 HD2 LYS A 22 -1.010 -14.536 4.216 1.00 11.32 H new ATOM 0 HD3 LYS A 22 -1.683 -13.451 3.015 1.00 11.32 H new ATOM 0 HE2 LYS A 22 -3.382 -15.046 3.801 1.00 53.53 H new ATOM 0 HE3 LYS A 22 -3.063 -15.266 2.091 1.00 53.53 H new ATOM 0 HZ1 LYS A 22 -3.199 -17.358 3.355 1.00 51.24 H new ATOM 0 HZ2 LYS A 22 -1.711 -17.167 2.560 1.00 51.24 H new ATOM 0 HZ3 LYS A 22 -1.819 -16.908 4.235 1.00 51.24 H new ATOM 385 N TYR A 23 3.283 -12.380 2.096 1.00 61.44 N ATOM 386 CA TYR A 23 4.657 -12.304 1.594 1.00 4.30 C ATOM 387 C TYR A 23 5.329 -10.966 1.899 1.00 75.34 C ATOM 388 O TYR A 23 6.479 -10.751 1.519 1.00 53.15 O ATOM 389 CB TYR A 23 4.673 -12.564 0.085 1.00 4.04 C ATOM 390 CG TYR A 23 4.067 -13.896 -0.288 1.00 13.14 C ATOM 391 CD1 TYR A 23 4.785 -15.072 -0.137 1.00 30.34 C ATOM 392 CD2 TYR A 23 2.767 -13.976 -0.770 1.00 42.41 C ATOM 393 CE1 TYR A 23 4.226 -16.293 -0.457 1.00 13.14 C ATOM 394 CE2 TYR A 23 2.202 -15.193 -1.094 1.00 11.54 C ATOM 395 CZ TYR A 23 2.934 -16.348 -0.935 1.00 24.54 C ATOM 396 OH TYR A 23 2.369 -17.562 -1.240 1.00 13.45 O ATOM 0 H TYR A 23 2.628 -11.745 1.639 1.00 61.44 H new ATOM 0 HA TYR A 23 5.230 -13.072 2.114 1.00 4.30 H new ATOM 0 HB2 TYR A 23 4.128 -11.768 -0.422 1.00 4.04 H new ATOM 0 HB3 TYR A 23 5.701 -12.525 -0.275 1.00 4.04 H new ATOM 0 HD1 TYR A 23 5.797 -15.032 0.237 1.00 30.34 H new ATOM 0 HD2 TYR A 23 2.189 -13.072 -0.893 1.00 42.41 H new ATOM 0 HE1 TYR A 23 4.798 -17.201 -0.334 1.00 13.14 H new ATOM 0 HE2 TYR A 23 1.191 -15.239 -1.470 1.00 11.54 H new ATOM 0 HH TYR A 23 1.454 -17.425 -1.563 1.00 13.45 H new ATOM 406 N ARG A 24 4.609 -10.074 2.577 1.00 23.31 N ATOM 407 CA ARG A 24 5.140 -8.763 2.994 1.00 64.45 C ATOM 408 C ARG A 24 5.482 -7.872 1.799 1.00 1.30 C ATOM 409 O ARG A 24 6.074 -6.801 1.959 1.00 25.23 O ATOM 410 CB ARG A 24 6.379 -8.933 3.879 1.00 71.41 C ATOM 411 CG ARG A 24 6.137 -9.774 5.120 1.00 71.21 C ATOM 412 CD ARG A 24 4.939 -9.274 5.901 1.00 71.42 C ATOM 413 NE ARG A 24 4.793 -9.960 7.185 1.00 41.42 N ATOM 414 CZ ARG A 24 5.072 -9.406 8.364 1.00 60.44 C ATOM 415 NH1 ARG A 24 5.591 -8.185 8.421 1.00 30.43 N ATOM 416 NH2 ARG A 24 4.858 -10.083 9.485 1.00 75.04 N ATOM 0 H ARG A 24 3.641 -10.233 2.856 1.00 23.31 H new ATOM 0 HA ARG A 24 4.351 -8.273 3.565 1.00 64.45 H new ATOM 0 HB2 ARG A 24 7.174 -9.391 3.291 1.00 71.41 H new ATOM 0 HB3 ARG A 24 6.735 -7.948 4.183 1.00 71.41 H new ATOM 0 HG2 ARG A 24 5.978 -10.813 4.832 1.00 71.21 H new ATOM 0 HG3 ARG A 24 7.023 -9.752 5.755 1.00 71.21 H new ATOM 0 HD2 ARG A 24 5.040 -8.202 6.073 1.00 71.42 H new ATOM 0 HD3 ARG A 24 4.035 -9.418 5.309 1.00 71.42 H new ATOM 0 HE ARG A 24 4.456 -10.923 7.177 1.00 41.42 H new ATOM 0 HH11 ARG A 24 5.777 -7.669 7.561 1.00 30.43 H new ATOM 0 HH12 ARG A 24 5.804 -7.763 9.325 1.00 30.43 H new ATOM 0 HH21 ARG A 24 4.479 -11.029 9.445 1.00 75.04 H new ATOM 0 HH22 ARG A 24 5.072 -9.657 10.387 1.00 75.04 H new ATOM 430 N ARG A 25 5.085 -8.309 0.613 1.00 2.40 N ATOM 431 CA ARG A 25 5.429 -7.628 -0.632 1.00 33.41 C ATOM 432 C ARG A 25 4.783 -8.352 -1.805 1.00 21.20 C ATOM 433 O ARG A 25 4.120 -9.371 -1.615 1.00 30.13 O ATOM 434 CB ARG A 25 6.952 -7.599 -0.837 1.00 24.34 C ATOM 435 CG ARG A 25 7.572 -8.985 -0.955 1.00 54.42 C ATOM 436 CD ARG A 25 9.061 -8.922 -1.250 1.00 31.31 C ATOM 437 NE ARG A 25 9.650 -10.260 -1.308 1.00 4.20 N ATOM 438 CZ ARG A 25 10.690 -10.594 -2.073 1.00 74.11 C ATOM 439 NH1 ARG A 25 11.307 -9.678 -2.810 1.00 43.40 N ATOM 440 NH2 ARG A 25 11.124 -11.847 -2.082 1.00 22.11 N ATOM 0 H ARG A 25 4.515 -9.145 0.484 1.00 2.40 H new ATOM 0 HA ARG A 25 5.062 -6.603 -0.575 1.00 33.41 H new ATOM 0 HB2 ARG A 25 7.179 -7.029 -1.738 1.00 24.34 H new ATOM 0 HB3 ARG A 25 7.414 -7.072 -0.002 1.00 24.34 H new ATOM 0 HG2 ARG A 25 7.410 -9.534 -0.028 1.00 54.42 H new ATOM 0 HG3 ARG A 25 7.069 -9.540 -1.747 1.00 54.42 H new ATOM 0 HD2 ARG A 25 9.224 -8.409 -2.198 1.00 31.31 H new ATOM 0 HD3 ARG A 25 9.562 -8.335 -0.480 1.00 31.31 H new ATOM 0 HE ARG A 25 9.237 -10.987 -0.724 1.00 4.20 H new ATOM 0 HH11 ARG A 25 10.986 -8.710 -2.794 1.00 43.40 H new ATOM 0 HH12 ARG A 25 12.102 -9.942 -3.392 1.00 43.40 H new ATOM 0 HH21 ARG A 25 10.663 -12.551 -1.505 1.00 22.11 H new ATOM 0 HH22 ARG A 25 11.919 -12.107 -2.666 1.00 22.11 H new ATOM 454 N PHE A 26 4.980 -7.820 -3.004 1.00 12.53 N ATOM 455 CA PHE A 26 4.534 -8.475 -4.229 1.00 11.20 C ATOM 456 C PHE A 26 5.743 -9.060 -4.962 1.00 21.43 C ATOM 457 O PHE A 26 6.343 -8.399 -5.813 1.00 52.23 O ATOM 458 CB PHE A 26 3.804 -7.480 -5.134 1.00 72.12 C ATOM 459 CG PHE A 26 2.894 -6.558 -4.380 1.00 24.01 C ATOM 460 CD1 PHE A 26 1.637 -6.975 -3.974 1.00 0.41 C ATOM 461 CD2 PHE A 26 3.304 -5.276 -4.064 1.00 5.30 C ATOM 462 CE1 PHE A 26 0.809 -6.127 -3.267 1.00 22.15 C ATOM 463 CE2 PHE A 26 2.480 -4.426 -3.357 1.00 51.12 C ATOM 464 CZ PHE A 26 1.232 -4.852 -2.960 1.00 11.23 C ATOM 0 H PHE A 26 5.450 -6.928 -3.156 1.00 12.53 H new ATOM 0 HA PHE A 26 3.842 -9.277 -3.971 1.00 11.20 H new ATOM 0 HB2 PHE A 26 4.539 -6.889 -5.681 1.00 72.12 H new ATOM 0 HB3 PHE A 26 3.223 -8.030 -5.874 1.00 72.12 H new ATOM 0 HD1 PHE A 26 1.302 -7.973 -4.213 1.00 0.41 H new ATOM 0 HD2 PHE A 26 4.281 -4.936 -4.375 1.00 5.30 H new ATOM 0 HE1 PHE A 26 -0.169 -6.462 -2.955 1.00 22.15 H new ATOM 0 HE2 PHE A 26 2.813 -3.428 -3.115 1.00 51.12 H new ATOM 0 HZ PHE A 26 0.585 -4.187 -2.408 1.00 11.23 H new ATOM 557 N ASN A 33 -4.457 -5.518 -9.765 1.00 73.03 N ATOM 558 CA ASN A 33 -4.715 -4.339 -8.948 1.00 41.01 C ATOM 559 C ASN A 33 -3.499 -3.947 -8.106 1.00 51.40 C ATOM 560 O ASN A 33 -3.102 -2.782 -8.080 1.00 41.11 O ATOM 561 CB ASN A 33 -5.953 -4.556 -8.058 1.00 3.33 C ATOM 562 CG ASN A 33 -5.811 -5.688 -7.048 1.00 2.52 C ATOM 563 OD1 ASN A 33 -5.084 -6.663 -7.264 1.00 12.51 O ATOM 564 ND2 ASN A 33 -6.522 -5.568 -5.940 1.00 33.14 N ATOM 0 HA ASN A 33 -4.916 -3.510 -9.626 1.00 41.01 H new ATOM 0 HB2 ASN A 33 -6.166 -3.631 -7.522 1.00 3.33 H new ATOM 0 HB3 ASN A 33 -6.813 -4.760 -8.696 1.00 3.33 H new ATOM 0 HD21 ASN A 33 -6.482 -6.296 -5.227 1.00 33.14 H new ATOM 0 HD22 ASN A 33 -7.111 -4.747 -5.798 1.00 33.14 H new ATOM 571 N LEU A 34 -2.895 -4.924 -7.440 1.00 3.44 N ATOM 572 CA LEU A 34 -1.814 -4.658 -6.493 1.00 12.32 C ATOM 573 C LEU A 34 -0.493 -4.333 -7.184 1.00 3.23 C ATOM 574 O LEU A 34 0.298 -3.529 -6.677 1.00 63.45 O ATOM 575 CB LEU A 34 -1.619 -5.853 -5.574 1.00 51.51 C ATOM 576 CG LEU A 34 -2.831 -6.216 -4.712 1.00 31.44 C ATOM 577 CD1 LEU A 34 -2.546 -7.463 -3.891 1.00 72.11 C ATOM 578 CD2 LEU A 34 -3.214 -5.053 -3.805 1.00 4.52 C ATOM 0 H LEU A 34 -3.135 -5.911 -7.537 1.00 3.44 H new ATOM 0 HA LEU A 34 -2.109 -3.781 -5.917 1.00 12.32 H new ATOM 0 HB2 LEU A 34 -1.352 -6.718 -6.181 1.00 51.51 H new ATOM 0 HB3 LEU A 34 -0.773 -5.652 -4.917 1.00 51.51 H new ATOM 0 HG LEU A 34 -3.672 -6.424 -5.373 1.00 31.44 H new ATOM 0 HD11 LEU A 34 -3.418 -7.706 -3.284 1.00 72.11 H new ATOM 0 HD12 LEU A 34 -2.325 -8.296 -4.559 1.00 72.11 H new ATOM 0 HD13 LEU A 34 -1.690 -7.283 -3.240 1.00 72.11 H new ATOM 0 HD21 LEU A 34 -4.077 -5.332 -3.201 1.00 4.52 H new ATOM 0 HD22 LEU A 34 -2.376 -4.811 -3.151 1.00 4.52 H new ATOM 0 HD23 LEU A 34 -3.462 -4.184 -4.414 1.00 4.52 H new ATOM 590 N GLY A 35 -0.248 -4.963 -8.323 1.00 35.34 N ATOM 591 CA GLY A 35 0.988 -4.740 -9.050 1.00 73.30 C ATOM 592 C GLY A 35 1.131 -3.297 -9.472 1.00 54.15 C ATOM 593 O GLY A 35 2.210 -2.712 -9.386 1.00 50.13 O ATOM 0 H GLY A 35 -0.886 -5.628 -8.760 1.00 35.34 H new ATOM 0 HA2 GLY A 35 1.835 -5.023 -8.425 1.00 73.30 H new ATOM 0 HA3 GLY A 35 1.014 -5.382 -9.931 1.00 73.30 H new ATOM 597 N GLY A 36 0.025 -2.717 -9.906 1.00 4.33 N ATOM 598 CA GLY A 36 0.029 -1.321 -10.277 1.00 3.22 C ATOM 599 C GLY A 36 -0.089 -0.427 -9.062 1.00 31.44 C ATOM 600 O GLY A 36 0.415 0.694 -9.056 1.00 42.22 O ATOM 0 H GLY A 36 -0.874 -3.188 -10.008 1.00 4.33 H new ATOM 0 HA2 GLY A 36 0.949 -1.088 -10.814 1.00 3.22 H new ATOM 0 HA3 GLY A 36 -0.798 -1.122 -10.959 1.00 3.22 H new ATOM 604 N TRP A 37 -0.743 -0.938 -8.022 1.00 60.11 N ATOM 605 CA TRP A 37 -0.935 -0.194 -6.782 1.00 50.12 C ATOM 606 C TRP A 37 0.404 0.246 -6.198 1.00 4.31 C ATOM 607 O TRP A 37 0.634 1.435 -5.974 1.00 14.33 O ATOM 608 CB TRP A 37 -1.673 -1.049 -5.754 1.00 53.32 C ATOM 609 CG TRP A 37 -2.257 -0.222 -4.664 1.00 33.52 C ATOM 610 CD1 TRP A 37 -3.424 0.474 -4.721 1.00 54.44 C ATOM 611 CD2 TRP A 37 -1.703 0.017 -3.365 1.00 1.32 C ATOM 612 NE1 TRP A 37 -3.628 1.142 -3.548 1.00 41.21 N ATOM 613 CE2 TRP A 37 -2.592 0.870 -2.691 1.00 31.34 C ATOM 614 CE3 TRP A 37 -0.547 -0.408 -2.706 1.00 61.54 C ATOM 615 CZ2 TRP A 37 -2.358 1.307 -1.391 1.00 51.32 C ATOM 616 CZ3 TRP A 37 -0.319 0.026 -1.416 1.00 71.13 C ATOM 617 CH2 TRP A 37 -1.222 0.876 -0.770 1.00 71.14 C ATOM 0 H TRP A 37 -1.152 -1.873 -8.015 1.00 60.11 H new ATOM 0 HA TRP A 37 -1.530 0.689 -7.015 1.00 50.12 H new ATOM 0 HB2 TRP A 37 -2.466 -1.609 -6.249 1.00 53.32 H new ATOM 0 HB3 TRP A 37 -0.985 -1.779 -5.327 1.00 53.32 H new ATOM 0 HD1 TRP A 37 -4.091 0.495 -5.570 1.00 54.44 H new ATOM 0 HE1 TRP A 37 -4.423 1.746 -3.342 1.00 41.21 H new ATOM 0 HE3 TRP A 37 0.156 -1.065 -3.197 1.00 61.54 H new ATOM 0 HZ2 TRP A 37 -3.052 1.965 -0.890 1.00 51.32 H new ATOM 0 HZ3 TRP A 37 0.572 -0.296 -0.897 1.00 71.13 H new ATOM 0 HH2 TRP A 37 -1.016 1.198 0.240 1.00 71.14 H new ATOM 628 N CYS A 38 1.289 -0.717 -5.972 1.00 70.03 N ATOM 629 CA CYS A 38 2.597 -0.431 -5.391 1.00 13.52 C ATOM 630 C CYS A 38 3.425 0.466 -6.311 1.00 23.13 C ATOM 631 O CYS A 38 4.069 1.414 -5.860 1.00 1.25 O ATOM 632 CB CYS A 38 3.346 -1.734 -5.111 1.00 1.22 C ATOM 633 SG CYS A 38 3.407 -2.865 -6.519 1.00 15.32 S ATOM 0 H CYS A 38 1.126 -1.702 -6.181 1.00 70.03 H new ATOM 0 HA CYS A 38 2.441 0.100 -4.452 1.00 13.52 H new ATOM 0 HB2 CYS A 38 4.365 -1.497 -4.805 1.00 1.22 H new ATOM 0 HB3 CYS A 38 2.871 -2.241 -4.271 1.00 1.22 H new ATOM 0 HG CYS A 38 2.205 -3.274 -6.800 1.00 15.32 H new ATOM 639 N HIS A 39 3.380 0.173 -7.605 1.00 61.22 N ATOM 640 CA HIS A 39 4.156 0.914 -8.593 1.00 33.34 C ATOM 641 C HIS A 39 3.699 2.368 -8.696 1.00 51.12 C ATOM 642 O HIS A 39 4.490 3.254 -9.022 1.00 4.24 O ATOM 643 CB HIS A 39 4.076 0.224 -9.956 1.00 31.42 C ATOM 644 CG HIS A 39 4.949 -0.995 -10.057 1.00 13.35 C ATOM 645 ND1 HIS A 39 4.642 -2.082 -10.847 1.00 15.35 N ATOM 646 CD2 HIS A 39 6.132 -1.291 -9.465 1.00 1.14 C ATOM 647 CE1 HIS A 39 5.593 -2.990 -10.735 1.00 2.22 C ATOM 648 NE2 HIS A 39 6.509 -2.534 -9.903 1.00 21.33 N ATOM 0 H HIS A 39 2.811 -0.577 -7.997 1.00 61.22 H new ATOM 0 HA HIS A 39 5.195 0.923 -8.263 1.00 33.34 H new ATOM 0 HB2 HIS A 39 3.042 -0.061 -10.151 1.00 31.42 H new ATOM 0 HB3 HIS A 39 4.363 0.933 -10.732 1.00 31.42 H new ATOM 0 HD2 HIS A 39 6.677 -0.663 -8.775 1.00 1.14 H new ATOM 0 HE1 HIS A 39 5.617 -3.945 -11.239 1.00 2.22 H new ATOM 0 HE2 HIS A 39 7.360 -3.026 -9.630 1.00 21.33 H new ATOM 657 N THR A 40 2.429 2.611 -8.411 1.00 65.00 N ATOM 658 CA THR A 40 1.885 3.960 -8.445 1.00 21.21 C ATOM 659 C THR A 40 2.159 4.691 -7.128 1.00 42.22 C ATOM 660 O THR A 40 2.500 5.875 -7.120 1.00 54.44 O ATOM 661 CB THR A 40 0.366 3.929 -8.730 1.00 60.41 C ATOM 662 OG1 THR A 40 0.116 3.157 -9.913 1.00 1.25 O ATOM 663 CG2 THR A 40 -0.196 5.332 -8.917 1.00 2.52 C ATOM 0 H THR A 40 1.755 1.890 -8.153 1.00 65.00 H new ATOM 0 HA THR A 40 2.380 4.501 -9.251 1.00 21.21 H new ATOM 0 HB THR A 40 -0.129 3.475 -7.871 1.00 60.41 H new ATOM 0 HG1 THR A 40 0.402 2.231 -9.766 1.00 1.25 H new ATOM 0 HG21 THR A 40 -1.266 5.272 -9.116 1.00 2.52 H new ATOM 0 HG22 THR A 40 -0.027 5.915 -8.012 1.00 2.52 H new ATOM 0 HG23 THR A 40 0.302 5.815 -9.758 1.00 2.52 H new ATOM 671 N GLN A 41 2.045 3.968 -6.019 1.00 71.43 N ATOM 672 CA GLN A 41 2.256 4.546 -4.694 1.00 34.13 C ATOM 673 C GLN A 41 3.710 4.944 -4.471 1.00 42.44 C ATOM 674 O GLN A 41 3.991 5.903 -3.750 1.00 64.44 O ATOM 675 CB GLN A 41 1.803 3.569 -3.612 1.00 74.31 C ATOM 676 CG GLN A 41 0.429 3.889 -3.043 1.00 33.34 C ATOM 677 CD GLN A 41 -0.584 4.259 -4.109 1.00 2.53 C ATOM 678 OE1 GLN A 41 -0.736 5.427 -4.455 1.00 71.00 O ATOM 679 NE2 GLN A 41 -1.281 3.268 -4.639 1.00 73.42 N ATOM 0 H GLN A 41 1.807 2.976 -6.010 1.00 71.43 H new ATOM 0 HA GLN A 41 1.655 5.453 -4.633 1.00 34.13 H new ATOM 0 HB2 GLN A 41 1.790 2.561 -4.026 1.00 74.31 H new ATOM 0 HB3 GLN A 41 2.533 3.572 -2.802 1.00 74.31 H new ATOM 0 HG2 GLN A 41 0.063 3.027 -2.486 1.00 33.34 H new ATOM 0 HG3 GLN A 41 0.518 4.712 -2.334 1.00 33.34 H new ATOM 0 HE21 GLN A 41 -1.126 2.310 -4.325 1.00 73.42 H new ATOM 0 HE22 GLN A 41 -1.974 3.461 -5.362 1.00 73.42 H new ATOM 688 N ARG A 42 4.631 4.218 -5.098 1.00 12.14 N ATOM 689 CA ARG A 42 6.053 4.541 -5.013 1.00 63.11 C ATOM 690 C ARG A 42 6.299 5.994 -5.415 1.00 41.42 C ATOM 691 O ARG A 42 7.111 6.694 -4.807 1.00 33.51 O ATOM 692 CB ARG A 42 6.866 3.603 -5.912 1.00 44.45 C ATOM 693 CG ARG A 42 8.365 3.853 -5.859 1.00 54.32 C ATOM 694 CD ARG A 42 8.900 3.690 -4.447 1.00 64.33 C ATOM 695 NE ARG A 42 10.353 3.848 -4.380 1.00 63.21 N ATOM 696 CZ ARG A 42 11.126 3.247 -3.476 1.00 3.13 C ATOM 697 NH1 ARG A 42 10.598 2.399 -2.604 1.00 62.34 N ATOM 698 NH2 ARG A 42 12.434 3.472 -3.461 1.00 55.13 N ATOM 0 H ARG A 42 4.419 3.401 -5.671 1.00 12.14 H new ATOM 0 HA ARG A 42 6.374 4.407 -3.980 1.00 63.11 H new ATOM 0 HB2 ARG A 42 6.668 2.572 -5.620 1.00 44.45 H new ATOM 0 HB3 ARG A 42 6.524 3.714 -6.941 1.00 44.45 H new ATOM 0 HG2 ARG A 42 8.876 3.159 -6.526 1.00 54.32 H new ATOM 0 HG3 ARG A 42 8.581 4.859 -6.219 1.00 54.32 H new ATOM 0 HD2 ARG A 42 8.427 4.424 -3.795 1.00 64.33 H new ATOM 0 HD3 ARG A 42 8.626 2.705 -4.069 1.00 64.33 H new ATOM 0 HE ARG A 42 10.801 4.455 -5.067 1.00 63.21 H new ATOM 0 HH11 ARG A 42 9.597 2.205 -2.624 1.00 62.34 H new ATOM 0 HH12 ARG A 42 11.193 1.941 -1.914 1.00 62.34 H new ATOM 0 HH21 ARG A 42 12.850 4.106 -4.143 1.00 55.13 H new ATOM 0 HH22 ARG A 42 13.023 3.010 -2.768 1.00 55.13 H new ATOM 712 N LYS A 43 5.571 6.438 -6.428 1.00 50.03 N ATOM 713 CA LYS A 43 5.701 7.785 -6.944 1.00 40.00 C ATOM 714 C LYS A 43 5.128 8.808 -5.960 1.00 44.55 C ATOM 715 O LYS A 43 5.673 9.898 -5.804 1.00 20.04 O ATOM 716 CB LYS A 43 5.009 7.857 -8.308 1.00 2.21 C ATOM 717 CG LYS A 43 4.860 9.256 -8.875 1.00 23.31 C ATOM 718 CD LYS A 43 3.427 9.741 -8.754 1.00 4.32 C ATOM 719 CE LYS A 43 2.472 8.867 -9.555 1.00 70.15 C ATOM 720 NZ LYS A 43 2.717 8.955 -11.018 1.00 70.04 N ATOM 0 H LYS A 43 4.875 5.872 -6.913 1.00 50.03 H new ATOM 0 HA LYS A 43 6.755 8.032 -7.069 1.00 40.00 H new ATOM 0 HB2 LYS A 43 5.573 7.251 -9.018 1.00 2.21 H new ATOM 0 HB3 LYS A 43 4.019 7.408 -8.221 1.00 2.21 H new ATOM 0 HG2 LYS A 43 5.525 9.939 -8.347 1.00 23.31 H new ATOM 0 HG3 LYS A 43 5.163 9.262 -9.922 1.00 23.31 H new ATOM 0 HD2 LYS A 43 3.129 9.741 -7.705 1.00 4.32 H new ATOM 0 HD3 LYS A 43 3.360 10.771 -9.104 1.00 4.32 H new ATOM 0 HE2 LYS A 43 2.576 7.831 -9.234 1.00 70.15 H new ATOM 0 HE3 LYS A 43 1.445 9.165 -9.342 1.00 70.15 H new ATOM 0 HZ1 LYS A 43 1.962 8.453 -11.527 1.00 70.04 H new ATOM 0 HZ2 LYS A 43 2.727 9.953 -11.309 1.00 70.04 H new ATOM 0 HZ3 LYS A 43 3.634 8.520 -11.243 1.00 70.04 H new ATOM 734 N MET A 44 4.035 8.449 -5.292 1.00 24.15 N ATOM 735 CA MET A 44 3.450 9.311 -4.263 1.00 0.40 C ATOM 736 C MET A 44 4.426 9.514 -3.115 1.00 60.20 C ATOM 737 O MET A 44 4.536 10.610 -2.560 1.00 34.43 O ATOM 738 CB MET A 44 2.169 8.693 -3.693 1.00 43.51 C ATOM 739 CG MET A 44 1.213 8.171 -4.739 1.00 24.11 C ATOM 740 SD MET A 44 0.702 9.437 -5.906 1.00 73.34 S ATOM 741 CE MET A 44 0.000 8.391 -7.166 1.00 70.31 C ATOM 0 H MET A 44 3.537 7.572 -5.442 1.00 24.15 H new ATOM 0 HA MET A 44 3.221 10.266 -4.735 1.00 0.40 H new ATOM 0 HB2 MET A 44 2.440 7.876 -3.025 1.00 43.51 H new ATOM 0 HB3 MET A 44 1.656 9.441 -3.089 1.00 43.51 H new ATOM 0 HG2 MET A 44 1.686 7.353 -5.281 1.00 24.11 H new ATOM 0 HG3 MET A 44 0.332 7.760 -4.247 1.00 24.11 H new ATOM 0 HE1 MET A 44 -0.454 9.009 -7.941 1.00 70.31 H new ATOM 0 HE2 MET A 44 0.784 7.775 -7.606 1.00 70.31 H new ATOM 0 HE3 MET A 44 -0.761 7.748 -6.723 1.00 70.31 H new ATOM 751 N ARG A 45 5.119 8.443 -2.756 1.00 40.01 N ATOM 752 CA ARG A 45 6.023 8.467 -1.613 1.00 1.02 C ATOM 753 C ARG A 45 7.251 9.320 -1.919 1.00 15.44 C ATOM 754 O ARG A 45 7.614 10.178 -1.122 1.00 51.24 O ATOM 755 CB ARG A 45 6.416 7.036 -1.203 1.00 43.14 C ATOM 756 CG ARG A 45 7.048 6.918 0.186 1.00 53.14 C ATOM 757 CD ARG A 45 8.464 7.481 0.244 1.00 22.22 C ATOM 758 NE ARG A 45 8.604 8.491 1.294 1.00 70.31 N ATOM 759 CZ ARG A 45 9.765 9.019 1.680 1.00 74.14 C ATOM 760 NH1 ARG A 45 10.894 8.695 1.065 1.00 71.41 N ATOM 761 NH2 ARG A 45 9.794 9.905 2.663 1.00 34.22 N ATOM 0 H ARG A 45 5.073 7.546 -3.239 1.00 40.01 H new ATOM 0 HA ARG A 45 5.506 8.922 -0.768 1.00 1.02 H new ATOM 0 HB2 ARG A 45 5.527 6.406 -1.237 1.00 43.14 H new ATOM 0 HB3 ARG A 45 7.115 6.641 -1.940 1.00 43.14 H new ATOM 0 HG2 ARG A 45 6.424 7.443 0.909 1.00 53.14 H new ATOM 0 HG3 ARG A 45 7.067 5.869 0.483 1.00 53.14 H new ATOM 0 HD2 ARG A 45 9.171 6.670 0.423 1.00 22.22 H new ATOM 0 HD3 ARG A 45 8.720 7.921 -0.720 1.00 22.22 H new ATOM 0 HE ARG A 45 7.756 8.812 1.762 1.00 70.31 H new ATOM 0 HH11 ARG A 45 10.880 8.035 0.287 1.00 71.41 H new ATOM 0 HH12 ARG A 45 11.777 9.106 1.369 1.00 71.41 H new ATOM 0 HH21 ARG A 45 8.928 10.183 3.125 1.00 34.22 H new ATOM 0 HH22 ARG A 45 10.682 10.310 2.959 1.00 34.22 H new ATOM 775 N LYS A 46 7.880 9.103 -3.073 1.00 61.35 N ATOM 776 CA LYS A 46 9.056 9.881 -3.443 1.00 31.20 C ATOM 777 C LYS A 46 8.693 11.357 -3.593 1.00 21.20 C ATOM 778 O LYS A 46 9.540 12.239 -3.446 1.00 52.11 O ATOM 779 CB LYS A 46 9.669 9.355 -4.742 1.00 22.03 C ATOM 780 CG LYS A 46 8.748 9.466 -5.944 1.00 41.40 C ATOM 781 CD LYS A 46 9.495 9.263 -7.250 1.00 44.13 C ATOM 782 CE LYS A 46 8.547 9.325 -8.437 1.00 42.33 C ATOM 783 NZ LYS A 46 9.272 9.378 -9.732 1.00 25.40 N ATOM 0 H LYS A 46 7.598 8.403 -3.759 1.00 61.35 H new ATOM 0 HA LYS A 46 9.794 9.779 -2.647 1.00 31.20 H new ATOM 0 HB2 LYS A 46 10.587 9.905 -4.948 1.00 22.03 H new ATOM 0 HB3 LYS A 46 9.947 8.310 -4.604 1.00 22.03 H new ATOM 0 HG2 LYS A 46 7.953 8.725 -5.862 1.00 41.40 H new ATOM 0 HG3 LYS A 46 8.271 10.446 -5.947 1.00 41.40 H new ATOM 0 HD2 LYS A 46 10.265 10.027 -7.355 1.00 44.13 H new ATOM 0 HD3 LYS A 46 10.003 8.299 -7.236 1.00 44.13 H new ATOM 0 HE2 LYS A 46 7.894 8.453 -8.424 1.00 42.33 H new ATOM 0 HE3 LYS A 46 7.908 10.203 -8.344 1.00 42.33 H new ATOM 0 HZ1 LYS A 46 8.586 9.419 -10.513 1.00 25.40 H new ATOM 0 HZ2 LYS A 46 9.876 10.224 -9.757 1.00 25.40 H new ATOM 0 HZ3 LYS A 46 9.862 8.528 -9.835 1.00 25.40 H new ATOM 797 N GLN A 47 7.426 11.614 -3.883 1.00 73.01 N ATOM 798 CA GLN A 47 6.922 12.971 -4.020 1.00 2.44 C ATOM 799 C GLN A 47 6.477 13.532 -2.673 1.00 74.15 C ATOM 800 O GLN A 47 6.041 14.679 -2.585 1.00 14.10 O ATOM 801 CB GLN A 47 5.770 13.001 -5.023 1.00 13.34 C ATOM 802 CG GLN A 47 6.231 13.161 -6.459 1.00 42.40 C ATOM 803 CD GLN A 47 5.080 13.203 -7.442 1.00 44.21 C ATOM 804 OE1 GLN A 47 3.973 13.628 -7.110 1.00 1.14 O ATOM 805 NE2 GLN A 47 5.339 12.772 -8.666 1.00 53.05 N ATOM 0 H GLN A 47 6.722 10.891 -4.029 1.00 73.01 H new ATOM 0 HA GLN A 47 7.730 13.602 -4.391 1.00 2.44 H new ATOM 0 HB2 GLN A 47 5.195 12.079 -4.934 1.00 13.34 H new ATOM 0 HB3 GLN A 47 5.098 13.821 -4.770 1.00 13.34 H new ATOM 0 HG2 GLN A 47 6.814 14.078 -6.549 1.00 42.40 H new ATOM 0 HG3 GLN A 47 6.894 12.335 -6.717 1.00 42.40 H new ATOM 0 HE21 GLN A 47 6.270 12.428 -8.899 1.00 53.05 H new ATOM 0 HE22 GLN A 47 4.607 12.784 -9.376 1.00 53.05 H new ATOM 814 N GLY A 48 6.590 12.712 -1.633 1.00 21.13 N ATOM 815 CA GLY A 48 6.260 13.142 -0.286 1.00 64.15 C ATOM 816 C GLY A 48 4.830 13.615 -0.142 1.00 51.52 C ATOM 817 O GLY A 48 4.535 14.483 0.680 1.00 75.43 O ATOM 0 H GLY A 48 6.908 11.745 -1.701 1.00 21.13 H new ATOM 0 HA2 GLY A 48 6.433 12.316 0.404 1.00 64.15 H new ATOM 0 HA3 GLY A 48 6.933 13.948 0.006 1.00 64.15 H new ATOM 821 N LYS A 49 3.933 13.045 -0.930 1.00 33.31 N ATOM 822 CA LYS A 49 2.535 13.443 -0.884 1.00 12.40 C ATOM 823 C LYS A 49 1.637 12.280 -0.492 1.00 64.03 C ATOM 824 O LYS A 49 0.419 12.426 -0.406 1.00 25.34 O ATOM 825 CB LYS A 49 2.101 14.053 -2.220 1.00 55.41 C ATOM 826 CG LYS A 49 2.418 13.209 -3.449 1.00 62.24 C ATOM 827 CD LYS A 49 1.389 12.110 -3.682 1.00 73.51 C ATOM 828 CE LYS A 49 -0.014 12.677 -3.796 1.00 53.14 C ATOM 829 NZ LYS A 49 -0.928 11.759 -4.528 1.00 42.42 N ATOM 0 H LYS A 49 4.145 12.310 -1.605 1.00 33.31 H new ATOM 0 HA LYS A 49 2.431 14.207 -0.113 1.00 12.40 H new ATOM 0 HB2 LYS A 49 1.026 14.231 -2.188 1.00 55.41 H new ATOM 0 HB3 LYS A 49 2.582 15.025 -2.332 1.00 55.41 H new ATOM 0 HG2 LYS A 49 2.462 13.853 -4.327 1.00 62.24 H new ATOM 0 HG3 LYS A 49 3.405 12.760 -3.333 1.00 62.24 H new ATOM 0 HD2 LYS A 49 1.637 11.565 -4.593 1.00 73.51 H new ATOM 0 HD3 LYS A 49 1.428 11.394 -2.861 1.00 73.51 H new ATOM 0 HE2 LYS A 49 -0.411 12.865 -2.799 1.00 53.14 H new ATOM 0 HE3 LYS A 49 0.024 13.637 -4.310 1.00 53.14 H new ATOM 0 HZ1 LYS A 49 -1.603 12.316 -5.089 1.00 42.42 H new ATOM 0 HZ2 LYS A 49 -0.373 11.148 -5.161 1.00 42.42 H new ATOM 0 HZ3 LYS A 49 -1.448 11.170 -3.846 1.00 42.42 H new ATOM 843 N LEU A 50 2.242 11.125 -0.278 1.00 32.22 N ATOM 844 CA LEU A 50 1.520 9.979 0.262 1.00 74.45 C ATOM 845 C LEU A 50 0.977 10.319 1.649 1.00 30.31 C ATOM 846 O LEU A 50 1.662 10.960 2.442 1.00 54.24 O ATOM 847 CB LEU A 50 2.467 8.772 0.346 1.00 60.32 C ATOM 848 CG LEU A 50 1.961 7.479 -0.305 1.00 61.00 C ATOM 849 CD1 LEU A 50 3.118 6.657 -0.836 1.00 2.11 C ATOM 850 CD2 LEU A 50 1.194 6.648 0.701 1.00 62.01 C ATOM 0 H LEU A 50 3.229 10.953 -0.468 1.00 32.22 H new ATOM 0 HA LEU A 50 0.684 9.733 -0.393 1.00 74.45 H new ATOM 0 HB2 LEU A 50 3.414 9.044 -0.120 1.00 60.32 H new ATOM 0 HB3 LEU A 50 2.675 8.570 1.397 1.00 60.32 H new ATOM 0 HG LEU A 50 1.305 7.756 -1.130 1.00 61.00 H new ATOM 0 HD11 LEU A 50 2.736 5.744 -1.294 1.00 2.11 H new ATOM 0 HD12 LEU A 50 3.664 7.236 -1.581 1.00 2.11 H new ATOM 0 HD13 LEU A 50 3.788 6.399 -0.016 1.00 2.11 H new ATOM 0 HD21 LEU A 50 0.841 5.734 0.224 1.00 62.01 H new ATOM 0 HD22 LEU A 50 1.847 6.393 1.536 1.00 62.01 H new ATOM 0 HD23 LEU A 50 0.341 7.218 1.069 1.00 62.01 H new ATOM 862 N PRO A 51 -0.248 9.883 1.968 1.00 54.30 N ATOM 863 CA PRO A 51 -0.845 10.128 3.277 1.00 3.35 C ATOM 864 C PRO A 51 -0.226 9.260 4.364 1.00 72.35 C ATOM 865 O PRO A 51 0.210 8.133 4.110 1.00 44.35 O ATOM 866 CB PRO A 51 -2.316 9.772 3.079 1.00 64.34 C ATOM 867 CG PRO A 51 -2.324 8.798 1.954 1.00 0.55 C ATOM 868 CD PRO A 51 -1.164 9.166 1.070 1.00 65.54 C ATOM 0 HA PRO A 51 -0.688 11.155 3.608 1.00 3.35 H new ATOM 0 HB2 PRO A 51 -2.742 9.336 3.982 1.00 64.34 H new ATOM 0 HB3 PRO A 51 -2.908 10.656 2.841 1.00 64.34 H new ATOM 0 HG2 PRO A 51 -2.224 7.777 2.323 1.00 0.55 H new ATOM 0 HG3 PRO A 51 -3.264 8.847 1.404 1.00 0.55 H new ATOM 0 HD2 PRO A 51 -0.692 8.282 0.641 1.00 65.54 H new ATOM 0 HD3 PRO A 51 -1.480 9.794 0.237 1.00 65.54 H new ATOM 876 N ASN A 52 -0.221 9.786 5.575 1.00 34.11 N ATOM 877 CA ASN A 52 0.393 9.120 6.712 1.00 61.51 C ATOM 878 C ASN A 52 -0.411 7.890 7.102 1.00 24.01 C ATOM 879 O ASN A 52 0.137 6.894 7.567 1.00 14.43 O ATOM 880 CB ASN A 52 0.483 10.095 7.896 1.00 64.14 C ATOM 881 CG ASN A 52 1.047 9.457 9.150 1.00 15.34 C ATOM 882 OD1 ASN A 52 2.259 9.436 9.363 1.00 31.20 O ATOM 883 ND2 ASN A 52 0.170 8.955 10.003 1.00 72.23 N ATOM 0 H ASN A 52 -0.642 10.687 5.800 1.00 34.11 H new ATOM 0 HA ASN A 52 1.398 8.801 6.436 1.00 61.51 H new ATOM 0 HB2 ASN A 52 1.108 10.943 7.614 1.00 64.14 H new ATOM 0 HB3 ASN A 52 -0.510 10.489 8.111 1.00 64.14 H new ATOM 0 HD21 ASN A 52 0.490 8.531 10.874 1.00 72.23 H new ATOM 0 HD22 ASN A 52 -0.827 8.992 9.790 1.00 72.23 H new ATOM 890 N ASP A 53 -1.709 7.957 6.860 1.00 33.42 N ATOM 891 CA ASP A 53 -2.634 6.904 7.269 1.00 1.34 C ATOM 892 C ASP A 53 -2.397 5.659 6.437 1.00 60.12 C ATOM 893 O ASP A 53 -2.198 4.568 6.964 1.00 2.30 O ATOM 894 CB ASP A 53 -4.084 7.358 7.083 1.00 3.52 C ATOM 895 CG ASP A 53 -4.367 8.699 7.723 1.00 42.24 C ATOM 896 OD1 ASP A 53 -4.193 9.729 7.037 1.00 74.22 O ATOM 897 OD2 ASP A 53 -4.759 8.727 8.907 1.00 4.43 O ATOM 0 H ASP A 53 -2.154 8.738 6.377 1.00 33.42 H new ATOM 0 HA ASP A 53 -2.460 6.686 8.323 1.00 1.34 H new ATOM 0 HB2 ASP A 53 -4.308 7.415 6.018 1.00 3.52 H new ATOM 0 HB3 ASP A 53 -4.752 6.609 7.510 1.00 3.52 H new ATOM 902 N ARG A 54 -2.395 5.854 5.128 1.00 64.42 N ATOM 903 CA ARG A 54 -2.166 4.782 4.174 1.00 61.11 C ATOM 904 C ARG A 54 -0.837 4.086 4.438 1.00 12.30 C ATOM 905 O ARG A 54 -0.788 2.872 4.604 1.00 33.11 O ATOM 906 CB ARG A 54 -2.181 5.364 2.760 1.00 71.44 C ATOM 907 CG ARG A 54 -1.662 4.425 1.687 1.00 54.23 C ATOM 908 CD ARG A 54 -2.746 4.046 0.693 1.00 11.11 C ATOM 909 NE ARG A 54 -3.454 5.214 0.160 1.00 22.41 N ATOM 910 CZ ARG A 54 -3.773 5.380 -1.128 1.00 45.41 C ATOM 911 NH1 ARG A 54 -3.425 4.467 -2.029 1.00 51.43 N ATOM 912 NH2 ARG A 54 -4.438 6.463 -1.514 1.00 2.31 N ATOM 0 H ARG A 54 -2.553 6.764 4.696 1.00 64.42 H new ATOM 0 HA ARG A 54 -2.957 4.040 4.280 1.00 61.11 H new ATOM 0 HB2 ARG A 54 -3.202 5.652 2.510 1.00 71.44 H new ATOM 0 HB3 ARG A 54 -1.582 6.274 2.749 1.00 71.44 H new ATOM 0 HG2 ARG A 54 -0.835 4.899 1.159 1.00 54.23 H new ATOM 0 HG3 ARG A 54 -1.267 3.523 2.154 1.00 54.23 H new ATOM 0 HD2 ARG A 54 -2.300 3.489 -0.131 1.00 11.11 H new ATOM 0 HD3 ARG A 54 -3.462 3.381 1.177 1.00 11.11 H new ATOM 0 HE ARG A 54 -3.721 5.949 0.815 1.00 22.41 H new ATOM 0 HH11 ARG A 54 -2.912 3.634 -1.739 1.00 51.43 H new ATOM 0 HH12 ARG A 54 -3.671 4.599 -3.010 1.00 51.43 H new ATOM 0 HH21 ARG A 54 -4.706 7.169 -0.828 1.00 2.31 H new ATOM 0 HH22 ARG A 54 -4.681 6.589 -2.497 1.00 2.31 H new ATOM 926 N ARG A 55 0.234 4.864 4.499 1.00 72.02 N ATOM 927 CA ARG A 55 1.564 4.298 4.682 1.00 4.43 C ATOM 928 C ARG A 55 1.695 3.635 6.054 1.00 5.44 C ATOM 929 O ARG A 55 2.511 2.731 6.238 1.00 1.43 O ATOM 930 CB ARG A 55 2.651 5.366 4.474 1.00 72.21 C ATOM 931 CG ARG A 55 2.583 6.573 5.393 1.00 14.33 C ATOM 932 CD ARG A 55 3.418 6.372 6.650 1.00 60.05 C ATOM 933 NE ARG A 55 3.782 7.641 7.272 1.00 24.40 N ATOM 934 CZ ARG A 55 4.825 7.801 8.085 1.00 41.33 C ATOM 935 NH1 ARG A 55 5.564 6.758 8.447 1.00 22.03 N ATOM 936 NH2 ARG A 55 5.122 9.005 8.547 1.00 62.15 N ATOM 0 H ARG A 55 0.210 5.881 4.425 1.00 72.02 H new ATOM 0 HA ARG A 55 1.707 3.526 3.926 1.00 4.43 H new ATOM 0 HB2 ARG A 55 3.625 4.893 4.599 1.00 72.21 H new ATOM 0 HB3 ARG A 55 2.596 5.716 3.443 1.00 72.21 H new ATOM 0 HG2 ARG A 55 2.935 7.456 4.860 1.00 14.33 H new ATOM 0 HG3 ARG A 55 1.546 6.760 5.671 1.00 14.33 H new ATOM 0 HD2 ARG A 55 2.860 5.765 7.363 1.00 60.05 H new ATOM 0 HD3 ARG A 55 4.323 5.818 6.400 1.00 60.05 H new ATOM 0 HE ARG A 55 3.202 8.456 7.072 1.00 24.40 H new ATOM 0 HH11 ARG A 55 5.334 5.826 8.102 1.00 22.03 H new ATOM 0 HH12 ARG A 55 6.361 6.889 9.070 1.00 22.03 H new ATOM 0 HH21 ARG A 55 4.553 9.808 8.280 1.00 62.15 H new ATOM 0 HH22 ARG A 55 5.920 9.130 9.170 1.00 62.15 H new ATOM 950 N LEU A 56 0.881 4.079 7.007 1.00 34.13 N ATOM 951 CA LEU A 56 0.862 3.477 8.333 1.00 3.11 C ATOM 952 C LEU A 56 0.165 2.122 8.273 1.00 51.12 C ATOM 953 O LEU A 56 0.583 1.168 8.924 1.00 52.33 O ATOM 954 CB LEU A 56 0.149 4.396 9.329 1.00 24.22 C ATOM 955 CG LEU A 56 -0.017 3.835 10.744 1.00 11.33 C ATOM 956 CD1 LEU A 56 1.337 3.647 11.410 1.00 32.44 C ATOM 957 CD2 LEU A 56 -0.899 4.750 11.581 1.00 64.03 C ATOM 0 H LEU A 56 0.227 4.852 6.885 1.00 34.13 H new ATOM 0 HA LEU A 56 1.889 3.336 8.671 1.00 3.11 H new ATOM 0 HB2 LEU A 56 0.702 5.333 9.391 1.00 24.22 H new ATOM 0 HB3 LEU A 56 -0.838 4.634 8.934 1.00 24.22 H new ATOM 0 HG LEU A 56 -0.501 2.861 10.670 1.00 11.33 H new ATOM 0 HD11 LEU A 56 1.196 3.248 12.414 1.00 32.44 H new ATOM 0 HD12 LEU A 56 1.937 2.951 10.824 1.00 32.44 H new ATOM 0 HD13 LEU A 56 1.849 4.607 11.470 1.00 32.44 H new ATOM 0 HD21 LEU A 56 -1.006 4.335 12.583 1.00 64.03 H new ATOM 0 HD22 LEU A 56 -0.442 5.738 11.644 1.00 64.03 H new ATOM 0 HD23 LEU A 56 -1.881 4.833 11.116 1.00 64.03 H new ATOM 969 N LEU A 57 -0.895 2.051 7.472 1.00 33.30 N ATOM 970 CA LEU A 57 -1.620 0.801 7.256 1.00 1.52 C ATOM 971 C LEU A 57 -0.682 -0.253 6.678 1.00 65.44 C ATOM 972 O LEU A 57 -0.676 -1.404 7.117 1.00 24.14 O ATOM 973 CB LEU A 57 -2.804 1.023 6.308 1.00 64.43 C ATOM 974 CG LEU A 57 -3.825 2.069 6.764 1.00 45.11 C ATOM 975 CD1 LEU A 57 -4.941 2.200 5.742 1.00 74.21 C ATOM 976 CD2 LEU A 57 -4.390 1.715 8.132 1.00 23.42 C ATOM 0 H LEU A 57 -1.273 2.848 6.960 1.00 33.30 H new ATOM 0 HA LEU A 57 -2.003 0.452 8.215 1.00 1.52 H new ATOM 0 HB2 LEU A 57 -2.416 1.320 5.333 1.00 64.43 H new ATOM 0 HB3 LEU A 57 -3.320 0.073 6.170 1.00 64.43 H new ATOM 0 HG LEU A 57 -3.316 3.030 6.847 1.00 45.11 H new ATOM 0 HD11 LEU A 57 -5.659 2.947 6.081 1.00 74.21 H new ATOM 0 HD12 LEU A 57 -4.522 2.507 4.784 1.00 74.21 H new ATOM 0 HD13 LEU A 57 -5.444 1.240 5.627 1.00 74.21 H new ATOM 0 HD21 LEU A 57 -5.113 2.473 8.434 1.00 23.42 H new ATOM 0 HD22 LEU A 57 -4.882 0.744 8.082 1.00 23.42 H new ATOM 0 HD23 LEU A 57 -3.580 1.675 8.861 1.00 23.42 H new ATOM 988 N LEU A 58 0.121 0.163 5.704 1.00 64.45 N ATOM 989 CA LEU A 58 1.097 -0.722 5.075 1.00 64.10 C ATOM 990 C LEU A 58 2.123 -1.211 6.093 1.00 3.14 C ATOM 991 O LEU A 58 2.473 -2.389 6.120 1.00 71.12 O ATOM 992 CB LEU A 58 1.811 -0.015 3.913 1.00 52.20 C ATOM 993 CG LEU A 58 1.090 -0.046 2.557 1.00 14.45 C ATOM 994 CD1 LEU A 58 0.889 -1.478 2.094 1.00 44.14 C ATOM 995 CD2 LEU A 58 -0.243 0.685 2.623 1.00 2.54 C ATOM 0 H LEU A 58 0.115 1.112 5.331 1.00 64.45 H new ATOM 0 HA LEU A 58 0.556 -1.583 4.681 1.00 64.10 H new ATOM 0 HB2 LEU A 58 1.972 1.026 4.192 1.00 52.20 H new ATOM 0 HB3 LEU A 58 2.795 -0.468 3.789 1.00 52.20 H new ATOM 0 HG LEU A 58 1.719 0.471 1.832 1.00 14.45 H new ATOM 0 HD11 LEU A 58 0.377 -1.481 1.132 1.00 44.14 H new ATOM 0 HD12 LEU A 58 1.858 -1.966 1.991 1.00 44.14 H new ATOM 0 HD13 LEU A 58 0.288 -2.016 2.827 1.00 44.14 H new ATOM 0 HD21 LEU A 58 -0.728 0.645 1.648 1.00 2.54 H new ATOM 0 HD22 LEU A 58 -0.882 0.209 3.366 1.00 2.54 H new ATOM 0 HD23 LEU A 58 -0.074 1.725 2.902 1.00 2.54 H new ATOM 1007 N ASP A 59 2.592 -0.308 6.940 1.00 13.12 N ATOM 1008 CA ASP A 59 3.587 -0.658 7.947 1.00 72.11 C ATOM 1009 C ASP A 59 2.987 -1.584 9.007 1.00 11.21 C ATOM 1010 O ASP A 59 3.668 -2.471 9.526 1.00 62.45 O ATOM 1011 CB ASP A 59 4.157 0.602 8.605 1.00 0.42 C ATOM 1012 CG ASP A 59 5.266 0.281 9.584 1.00 62.04 C ATOM 1013 OD1 ASP A 59 6.351 -0.147 9.141 1.00 23.04 O ATOM 1014 OD2 ASP A 59 5.062 0.456 10.801 1.00 30.20 O ATOM 0 H ASP A 59 2.302 0.670 6.952 1.00 13.12 H new ATOM 0 HA ASP A 59 4.399 -1.187 7.448 1.00 72.11 H new ATOM 0 HB2 ASP A 59 4.537 1.273 7.834 1.00 0.42 H new ATOM 0 HB3 ASP A 59 3.358 1.133 9.124 1.00 0.42 H new ATOM 1019 N LYS A 60 1.706 -1.386 9.303 1.00 13.30 N ATOM 1020 CA LYS A 60 0.998 -2.211 10.276 1.00 23.32 C ATOM 1021 C LYS A 60 0.904 -3.658 9.814 1.00 1.53 C ATOM 1022 O LYS A 60 1.074 -4.581 10.610 1.00 34.55 O ATOM 1023 CB LYS A 60 -0.404 -1.650 10.526 1.00 62.33 C ATOM 1024 CG LYS A 60 -0.596 -1.116 11.932 1.00 33.32 C ATOM 1025 CD LYS A 60 0.400 -0.014 12.255 1.00 41.14 C ATOM 1026 CE LYS A 60 0.212 0.505 13.670 1.00 3.42 C ATOM 1027 NZ LYS A 60 0.408 -0.562 14.689 1.00 25.22 N ATOM 0 H LYS A 60 1.134 -0.656 8.879 1.00 13.30 H new ATOM 0 HA LYS A 60 1.566 -2.189 11.206 1.00 23.32 H new ATOM 0 HB2 LYS A 60 -0.600 -0.851 9.812 1.00 62.33 H new ATOM 0 HB3 LYS A 60 -1.139 -2.433 10.339 1.00 62.33 H new ATOM 0 HG2 LYS A 60 -1.611 -0.733 12.040 1.00 33.32 H new ATOM 0 HG3 LYS A 60 -0.484 -1.929 12.649 1.00 33.32 H new ATOM 0 HD2 LYS A 60 1.415 -0.393 12.137 1.00 41.14 H new ATOM 0 HD3 LYS A 60 0.281 0.806 11.546 1.00 41.14 H new ATOM 0 HE2 LYS A 60 0.917 1.316 13.855 1.00 3.42 H new ATOM 0 HE3 LYS A 60 -0.789 0.923 13.772 1.00 3.42 H new ATOM 0 HZ1 LYS A 60 0.490 -0.131 15.632 1.00 25.22 H new ATOM 0 HZ2 LYS A 60 -0.405 -1.210 14.674 1.00 25.22 H new ATOM 0 HZ3 LYS A 60 1.277 -1.092 14.474 1.00 25.22 H new ATOM 1041 N ILE A 61 0.634 -3.859 8.531 1.00 63.01 N ATOM 1042 CA ILE A 61 0.570 -5.206 7.978 1.00 52.40 C ATOM 1043 C ILE A 61 1.966 -5.717 7.625 1.00 71.55 C ATOM 1044 O ILE A 61 2.139 -6.878 7.256 1.00 33.50 O ATOM 1045 CB ILE A 61 -0.359 -5.286 6.747 1.00 4.04 C ATOM 1046 CG1 ILE A 61 0.008 -4.210 5.722 1.00 13.02 C ATOM 1047 CG2 ILE A 61 -1.815 -5.149 7.175 1.00 43.42 C ATOM 1048 CD1 ILE A 61 -0.894 -4.189 4.506 1.00 21.13 C ATOM 0 H ILE A 61 0.457 -3.113 7.858 1.00 63.01 H new ATOM 0 HA ILE A 61 0.146 -5.847 8.751 1.00 52.40 H new ATOM 0 HB ILE A 61 -0.227 -6.260 6.276 1.00 4.04 H new ATOM 0 HG12 ILE A 61 -0.028 -3.234 6.206 1.00 13.02 H new ATOM 0 HG13 ILE A 61 1.036 -4.367 5.397 1.00 13.02 H new ATOM 0 HG21 ILE A 61 -2.459 -5.207 6.298 1.00 43.42 H new ATOM 0 HG22 ILE A 61 -2.069 -5.954 7.865 1.00 43.42 H new ATOM 0 HG23 ILE A 61 -1.960 -4.188 7.669 1.00 43.42 H new ATOM 0 HD11 ILE A 61 -0.570 -3.400 3.827 1.00 21.13 H new ATOM 0 HD12 ILE A 61 -0.841 -5.151 3.997 1.00 21.13 H new ATOM 0 HD13 ILE A 61 -1.921 -4.000 4.818 1.00 21.13 H new ATOM 1060 N GLY A 62 2.959 -4.841 7.754 1.00 50.31 N ATOM 1061 CA GLY A 62 4.340 -5.246 7.580 1.00 24.34 C ATOM 1062 C GLY A 62 4.796 -5.210 6.136 1.00 21.21 C ATOM 1063 O GLY A 62 5.501 -6.111 5.683 1.00 65.31 O ATOM 0 H GLY A 62 2.829 -3.854 7.977 1.00 50.31 H new ATOM 0 HA2 GLY A 62 4.981 -4.593 8.173 1.00 24.34 H new ATOM 0 HA3 GLY A 62 4.467 -6.256 7.969 1.00 24.34 H new ATOM 1067 N PHE A 63 4.398 -4.177 5.414 1.00 71.11 N ATOM 1068 CA PHE A 63 4.796 -4.020 4.022 1.00 74.05 C ATOM 1069 C PHE A 63 6.190 -3.427 3.922 1.00 5.31 C ATOM 1070 O PHE A 63 6.534 -2.483 4.637 1.00 33.13 O ATOM 1071 CB PHE A 63 3.792 -3.130 3.285 1.00 51.20 C ATOM 1072 CG PHE A 63 4.130 -2.897 1.838 1.00 12.22 C ATOM 1073 CD1 PHE A 63 4.028 -3.923 0.913 1.00 51.30 C ATOM 1074 CD2 PHE A 63 4.545 -1.646 1.404 1.00 32.34 C ATOM 1075 CE1 PHE A 63 4.333 -3.708 -0.416 1.00 45.13 C ATOM 1076 CE2 PHE A 63 4.852 -1.427 0.076 1.00 41.23 C ATOM 1077 CZ PHE A 63 4.746 -2.460 -0.836 1.00 1.21 C ATOM 0 H PHE A 63 3.798 -3.432 5.768 1.00 71.11 H new ATOM 0 HA PHE A 63 4.809 -5.005 3.556 1.00 74.05 H new ATOM 0 HB2 PHE A 63 2.804 -3.585 3.348 1.00 51.20 H new ATOM 0 HB3 PHE A 63 3.733 -2.168 3.793 1.00 51.20 H new ATOM 0 HD1 PHE A 63 3.706 -4.902 1.235 1.00 51.30 H new ATOM 0 HD2 PHE A 63 4.629 -0.835 2.113 1.00 32.34 H new ATOM 0 HE1 PHE A 63 4.248 -4.516 -1.127 1.00 45.13 H new ATOM 0 HE2 PHE A 63 5.175 -0.449 -0.250 1.00 41.23 H new ATOM 0 HZ PHE A 63 4.986 -2.291 -1.875 1.00 1.21 H new ATOM 1087 N VAL A 64 6.990 -3.999 3.045 1.00 40.15 N ATOM 1088 CA VAL A 64 8.322 -3.499 2.788 1.00 21.34 C ATOM 1089 C VAL A 64 8.293 -2.473 1.666 1.00 0.41 C ATOM 1090 O VAL A 64 7.845 -2.765 0.556 1.00 61.22 O ATOM 1091 CB VAL A 64 9.272 -4.656 2.415 1.00 5.02 C ATOM 1092 CG1 VAL A 64 10.603 -4.137 1.891 1.00 31.21 C ATOM 1093 CG2 VAL A 64 9.499 -5.552 3.616 1.00 40.23 C ATOM 0 H VAL A 64 6.736 -4.819 2.494 1.00 40.15 H new ATOM 0 HA VAL A 64 8.690 -3.022 3.696 1.00 21.34 H new ATOM 0 HB VAL A 64 8.800 -5.233 1.619 1.00 5.02 H new ATOM 0 HG11 VAL A 64 11.248 -4.979 1.638 1.00 31.21 H new ATOM 0 HG12 VAL A 64 10.432 -3.530 1.002 1.00 31.21 H new ATOM 0 HG13 VAL A 64 11.084 -3.529 2.658 1.00 31.21 H new ATOM 0 HG21 VAL A 64 10.171 -6.365 3.341 1.00 40.23 H new ATOM 0 HG22 VAL A 64 9.943 -4.971 4.424 1.00 40.23 H new ATOM 0 HG23 VAL A 64 8.546 -5.965 3.947 1.00 40.23 H new