USER MOD reduce.3.24.130724 H: found=0, std=0, add=488, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 489 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 12 GLN : amide:sc= -0.386! C(o=-0.39!,f=-1.3!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 143:sc= 1.32 (180deg=0.938) USER MOD Single : A 15 HIS : no HD1:sc=-0.000773 X(o=-0.00077,f=-0.0031) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 THR OG1 : rot 78:sc= 1.13 USER MOD Single : A 25 TYR OH : rot -179:sc= -3.2! USER MOD Single : A 26 THR OG1 : rot 180:sc= 0.0952 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 161:sc= 1.19 (180deg=1.09) USER MOD Single : A 32 LYS NZ :NH3+ 167:sc= -3.53! (180deg=-4.15!) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= -0.0396 USER MOD Single : A 40 SER OG : rot -80:sc= 0.426 USER MOD Single : A 41 LYS NZ :NH3+ -136:sc= 1.18 (180deg=0.888) USER MOD Single : A 46 SER OG : rot 120:sc= 0.445 USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 ASN : amide:sc= -6.76! K(o=-6.8!,f=-0.62) USER MOD Single : A 61 GLN : amide:sc= -2.2! K(o=-2.2!,f=-1.4) USER MOD Single : A 67 LYS NZ :NH3+ -165:sc= -0.132 (180deg=-0.386) USER MOD ----------------------------------------------------------------- ATOM 116 N GLU A 11 9.674 -4.236 -0.991 1.00 0.00 N ATOM 117 CA GLU A 11 8.912 -5.344 -1.561 1.00 0.00 C ATOM 118 C GLU A 11 8.092 -6.038 -0.483 1.00 0.00 C ATOM 119 O GLU A 11 6.937 -6.407 -0.713 1.00 0.00 O ATOM 120 CB GLU A 11 9.845 -6.356 -2.235 1.00 0.00 C ATOM 121 CG GLU A 11 10.459 -5.858 -3.532 1.00 0.00 C ATOM 122 CD GLU A 11 9.415 -5.417 -4.537 1.00 0.00 C ATOM 123 OE1 GLU A 11 8.468 -6.191 -4.796 1.00 0.00 O ATOM 124 OE2 GLU A 11 9.525 -4.291 -5.064 1.00 0.00 O ATOM 0 HA GLU A 11 8.237 -4.936 -2.313 1.00 0.00 H new ATOM 0 HB2 GLU A 11 10.645 -6.615 -1.542 1.00 0.00 H new ATOM 0 HB3 GLU A 11 9.288 -7.271 -2.436 1.00 0.00 H new ATOM 0 HG2 GLU A 11 11.127 -5.024 -3.317 1.00 0.00 H new ATOM 0 HG3 GLU A 11 11.068 -6.649 -3.969 1.00 0.00 H new ATOM 131 N GLN A 12 8.694 -6.212 0.688 1.00 0.00 N ATOM 132 CA GLN A 12 7.993 -6.786 1.826 1.00 0.00 C ATOM 133 C GLN A 12 6.815 -5.903 2.192 1.00 0.00 C ATOM 134 O GLN A 12 5.721 -6.386 2.489 1.00 0.00 O ATOM 135 CB GLN A 12 8.917 -6.905 3.035 1.00 0.00 C ATOM 136 CG GLN A 12 8.399 -7.853 4.104 1.00 0.00 C ATOM 137 CD GLN A 12 8.526 -9.305 3.686 1.00 0.00 C ATOM 138 OE1 GLN A 12 9.420 -9.663 2.919 1.00 0.00 O ATOM 139 NE2 GLN A 12 7.656 -10.157 4.201 1.00 0.00 N ATOM 0 H GLN A 12 9.666 -5.963 0.872 1.00 0.00 H new ATOM 0 HA GLN A 12 7.649 -7.782 1.548 1.00 0.00 H new ATOM 0 HB2 GLN A 12 9.897 -7.247 2.701 1.00 0.00 H new ATOM 0 HB3 GLN A 12 9.057 -5.917 3.474 1.00 0.00 H new ATOM 0 HG2 GLN A 12 8.952 -7.693 5.030 1.00 0.00 H new ATOM 0 HG3 GLN A 12 7.354 -7.626 4.314 1.00 0.00 H new ATOM 0 HE21 GLN A 12 6.929 -9.823 4.833 1.00 0.00 H new ATOM 0 HE22 GLN A 12 7.712 -11.148 3.966 1.00 0.00 H new ATOM 148 N LYS A 13 7.055 -4.599 2.163 1.00 0.00 N ATOM 149 CA LYS A 13 6.016 -3.630 2.450 1.00 0.00 C ATOM 150 C LYS A 13 4.983 -3.617 1.341 1.00 0.00 C ATOM 151 O LYS A 13 3.809 -3.496 1.611 1.00 0.00 O ATOM 152 CB LYS A 13 6.605 -2.235 2.655 1.00 0.00 C ATOM 153 CG LYS A 13 7.268 -2.061 4.013 1.00 0.00 C ATOM 154 CD LYS A 13 6.238 -2.080 5.137 1.00 0.00 C ATOM 155 CE LYS A 13 6.871 -1.803 6.493 1.00 0.00 C ATOM 156 NZ LYS A 13 7.609 -2.978 7.024 1.00 0.00 N ATOM 0 H LYS A 13 7.964 -4.191 1.943 1.00 0.00 H new ATOM 0 HA LYS A 13 5.525 -3.925 3.378 1.00 0.00 H new ATOM 0 HB2 LYS A 13 7.337 -2.038 1.872 1.00 0.00 H new ATOM 0 HB3 LYS A 13 5.814 -1.493 2.546 1.00 0.00 H new ATOM 0 HG2 LYS A 13 7.996 -2.857 4.170 1.00 0.00 H new ATOM 0 HG3 LYS A 13 7.816 -1.119 4.035 1.00 0.00 H new ATOM 0 HD2 LYS A 13 5.469 -1.334 4.937 1.00 0.00 H new ATOM 0 HD3 LYS A 13 5.743 -3.051 5.159 1.00 0.00 H new ATOM 0 HE2 LYS A 13 7.553 -0.957 6.406 1.00 0.00 H new ATOM 0 HE3 LYS A 13 6.094 -1.515 7.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 8.022 -2.740 7.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.954 -3.779 7.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 8.368 -3.239 6.363 1.00 0.00 H new ATOM 170 N LYS A 14 5.429 -3.754 0.099 1.00 0.00 N ATOM 171 CA LYS A 14 4.524 -3.852 -1.046 1.00 0.00 C ATOM 172 C LYS A 14 3.439 -4.913 -0.800 1.00 0.00 C ATOM 173 O LYS A 14 2.240 -4.634 -0.916 1.00 0.00 O ATOM 174 CB LYS A 14 5.337 -4.207 -2.295 1.00 0.00 C ATOM 175 CG LYS A 14 4.639 -3.879 -3.608 1.00 0.00 C ATOM 176 CD LYS A 14 5.565 -4.083 -4.803 1.00 0.00 C ATOM 177 CE LYS A 14 6.401 -2.841 -5.104 1.00 0.00 C ATOM 178 NZ LYS A 14 7.442 -3.106 -6.139 1.00 0.00 N ATOM 0 H LYS A 14 6.418 -3.800 -0.145 1.00 0.00 H new ATOM 0 HA LYS A 14 4.026 -2.893 -1.189 1.00 0.00 H new ATOM 0 HB2 LYS A 14 6.288 -3.675 -2.259 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.567 -5.272 -2.275 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.757 -4.509 -3.719 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.292 -2.846 -3.588 1.00 0.00 H new ATOM 0 HD2 LYS A 14 6.228 -4.926 -4.607 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.972 -4.341 -5.680 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.747 -2.038 -5.444 1.00 0.00 H new ATOM 0 HE3 LYS A 14 6.880 -2.496 -4.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 7.545 -2.271 -6.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 8.350 -3.309 -5.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 7.158 -3.924 -6.715 1.00 0.00 H new ATOM 192 N HIS A 15 3.858 -6.117 -0.414 1.00 0.00 N ATOM 193 CA HIS A 15 2.908 -7.196 -0.150 1.00 0.00 C ATOM 194 C HIS A 15 2.104 -6.914 1.112 1.00 0.00 C ATOM 195 O HIS A 15 0.905 -7.173 1.159 1.00 0.00 O ATOM 196 CB HIS A 15 3.621 -8.552 -0.033 1.00 0.00 C ATOM 197 CG HIS A 15 2.717 -9.700 0.346 1.00 0.00 C ATOM 198 ND1 HIS A 15 3.100 -10.716 1.194 1.00 0.00 N ATOM 199 CD2 HIS A 15 1.439 -9.986 -0.017 1.00 0.00 C ATOM 200 CE1 HIS A 15 2.106 -11.573 1.333 1.00 0.00 C ATOM 201 NE2 HIS A 15 1.087 -11.158 0.610 1.00 0.00 N ATOM 0 H HIS A 15 4.837 -6.368 -0.278 1.00 0.00 H new ATOM 0 HA HIS A 15 2.223 -7.244 -0.997 1.00 0.00 H new ATOM 0 HB2 HIS A 15 4.099 -8.781 -0.985 1.00 0.00 H new ATOM 0 HB3 HIS A 15 4.414 -8.469 0.710 1.00 0.00 H new ATOM 0 HD2 HIS A 15 0.815 -9.401 -0.676 1.00 0.00 H new ATOM 0 HE1 HIS A 15 2.125 -12.467 1.939 1.00 0.00 H new ATOM 0 HE2 HIS A 15 0.185 -11.628 0.528 1.00 0.00 H new ATOM 210 N TYR A 16 2.750 -6.374 2.130 1.00 0.00 N ATOM 211 CA TYR A 16 2.066 -6.123 3.384 1.00 0.00 C ATOM 212 C TYR A 16 1.220 -4.858 3.322 1.00 0.00 C ATOM 213 O TYR A 16 0.346 -4.662 4.159 1.00 0.00 O ATOM 214 CB TYR A 16 3.051 -6.089 4.552 1.00 0.00 C ATOM 215 CG TYR A 16 3.361 -7.475 5.070 1.00 0.00 C ATOM 216 CD1 TYR A 16 2.332 -8.379 5.313 1.00 0.00 C ATOM 217 CD2 TYR A 16 4.663 -7.888 5.318 1.00 0.00 C ATOM 218 CE1 TYR A 16 2.587 -9.646 5.780 1.00 0.00 C ATOM 219 CE2 TYR A 16 4.927 -9.162 5.789 1.00 0.00 C ATOM 220 CZ TYR A 16 3.883 -10.036 6.016 1.00 0.00 C ATOM 221 OH TYR A 16 4.136 -11.306 6.476 1.00 0.00 O ATOM 0 H TYR A 16 3.734 -6.104 2.114 1.00 0.00 H new ATOM 0 HA TYR A 16 1.381 -6.953 3.556 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.975 -5.606 4.234 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.636 -5.484 5.359 1.00 0.00 H new ATOM 0 HD1 TYR A 16 1.311 -8.079 5.131 1.00 0.00 H new ATOM 0 HD2 TYR A 16 5.481 -7.206 5.141 1.00 0.00 H new ATOM 0 HE1 TYR A 16 1.773 -10.332 5.961 1.00 0.00 H new ATOM 0 HE2 TYR A 16 5.944 -9.471 5.978 1.00 0.00 H new ATOM 0 HH TYR A 16 5.102 -11.426 6.591 1.00 0.00 H new ATOM 231 N PHE A 17 1.448 -4.021 2.319 1.00 0.00 N ATOM 232 CA PHE A 17 0.586 -2.885 2.076 1.00 0.00 C ATOM 233 C PHE A 17 -0.666 -3.367 1.367 1.00 0.00 C ATOM 234 O PHE A 17 -1.735 -2.796 1.522 1.00 0.00 O ATOM 235 CB PHE A 17 1.293 -1.815 1.242 1.00 0.00 C ATOM 236 CG PHE A 17 0.473 -0.572 1.067 1.00 0.00 C ATOM 237 CD1 PHE A 17 0.014 0.132 2.176 1.00 0.00 C ATOM 238 CD2 PHE A 17 0.154 -0.104 -0.199 1.00 0.00 C ATOM 239 CE1 PHE A 17 -0.749 1.270 2.022 1.00 0.00 C ATOM 240 CE2 PHE A 17 -0.606 1.036 -0.353 1.00 0.00 C ATOM 241 CZ PHE A 17 -1.062 1.722 0.759 1.00 0.00 C ATOM 0 H PHE A 17 2.224 -4.112 1.663 1.00 0.00 H new ATOM 0 HA PHE A 17 0.323 -2.429 3.030 1.00 0.00 H new ATOM 0 HB2 PHE A 17 2.238 -1.556 1.719 1.00 0.00 H new ATOM 0 HB3 PHE A 17 1.533 -2.226 0.262 1.00 0.00 H new ATOM 0 HD1 PHE A 17 0.258 -0.217 3.168 1.00 0.00 H new ATOM 0 HD2 PHE A 17 0.504 -0.637 -1.071 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -1.101 1.806 2.891 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -0.846 1.394 -1.343 1.00 0.00 H new ATOM 0 HZ PHE A 17 -1.663 2.611 0.637 1.00 0.00 H new ATOM 251 N TRP A 18 -0.525 -4.448 0.609 1.00 0.00 N ATOM 252 CA TRP A 18 -1.676 -5.091 -0.028 1.00 0.00 C ATOM 253 C TRP A 18 -2.398 -5.910 1.024 1.00 0.00 C ATOM 254 O TRP A 18 -3.613 -6.014 1.028 1.00 0.00 O ATOM 255 CB TRP A 18 -1.223 -5.984 -1.186 1.00 0.00 C ATOM 256 CG TRP A 18 -2.312 -6.576 -2.072 1.00 0.00 C ATOM 257 CD1 TRP A 18 -2.115 -7.604 -2.948 1.00 0.00 C ATOM 258 CD2 TRP A 18 -3.719 -6.205 -2.215 1.00 0.00 C ATOM 259 NE1 TRP A 18 -3.269 -7.888 -3.626 1.00 0.00 N ATOM 260 CE2 TRP A 18 -4.262 -7.067 -3.197 1.00 0.00 C ATOM 261 CE3 TRP A 18 -4.584 -5.253 -1.633 1.00 0.00 C ATOM 262 CZ2 TRP A 18 -5.589 -7.011 -3.601 1.00 0.00 C ATOM 263 CZ3 TRP A 18 -5.915 -5.207 -2.055 1.00 0.00 C ATOM 264 CH2 TRP A 18 -6.395 -6.080 -3.028 1.00 0.00 C ATOM 0 H TRP A 18 0.370 -4.899 0.419 1.00 0.00 H new ATOM 0 HA TRP A 18 -2.345 -4.335 -0.439 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -0.551 -5.404 -1.818 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -0.640 -6.806 -0.771 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -1.177 -8.122 -3.087 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -3.368 -8.606 -4.344 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -4.223 -4.573 -0.876 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -5.970 -7.689 -4.350 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -6.584 -4.481 -1.618 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -7.429 -6.015 -3.333 1.00 0.00 H new ATOM 275 N LEU A 19 -1.623 -6.445 1.953 1.00 0.00 N ATOM 276 CA LEU A 19 -2.175 -7.192 3.065 1.00 0.00 C ATOM 277 C LEU A 19 -2.950 -6.213 3.943 1.00 0.00 C ATOM 278 O LEU A 19 -3.995 -6.527 4.512 1.00 0.00 O ATOM 279 CB LEU A 19 -1.030 -7.845 3.843 1.00 0.00 C ATOM 280 CG LEU A 19 -1.363 -9.154 4.548 1.00 0.00 C ATOM 281 CD1 LEU A 19 -0.528 -10.284 3.971 1.00 0.00 C ATOM 282 CD2 LEU A 19 -1.104 -9.028 6.032 1.00 0.00 C ATOM 0 H LEU A 19 -0.605 -6.374 1.956 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.846 -7.980 2.724 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.206 -8.026 3.153 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.672 -7.135 4.588 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.418 -9.377 4.392 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.773 -11.215 4.482 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.741 -10.387 2.907 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.530 -10.062 4.110 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.346 -9.970 6.525 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.053 -8.790 6.199 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.726 -8.233 6.444 1.00 0.00 H new ATOM 294 N LEU A 20 -2.411 -5.007 3.990 1.00 0.00 N ATOM 295 CA LEU A 20 -3.012 -3.873 4.687 1.00 0.00 C ATOM 296 C LEU A 20 -4.278 -3.412 3.948 1.00 0.00 C ATOM 297 O LEU A 20 -5.356 -3.309 4.538 1.00 0.00 O ATOM 298 CB LEU A 20 -1.949 -2.748 4.729 1.00 0.00 C ATOM 299 CG LEU A 20 -2.221 -1.494 5.573 1.00 0.00 C ATOM 300 CD1 LEU A 20 -3.490 -0.752 5.153 1.00 0.00 C ATOM 301 CD2 LEU A 20 -2.254 -1.851 7.046 1.00 0.00 C ATOM 0 H LEU A 20 -1.526 -4.780 3.537 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.310 -4.145 5.700 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.018 -3.189 5.086 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -1.775 -2.422 3.704 1.00 0.00 H new ATOM 0 HG LEU A 20 -1.398 -0.803 5.393 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -3.626 0.124 5.787 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -3.400 -0.437 4.113 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -4.350 -1.413 5.258 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -2.448 -0.954 7.634 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.044 -2.580 7.226 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.294 -2.276 7.339 1.00 0.00 H new ATOM 313 N LEU A 21 -4.135 -3.180 2.646 1.00 0.00 N ATOM 314 CA LEU A 21 -5.165 -2.576 1.824 1.00 0.00 C ATOM 315 C LEU A 21 -6.287 -3.595 1.544 1.00 0.00 C ATOM 316 O LEU A 21 -7.439 -3.227 1.324 1.00 0.00 O ATOM 317 CB LEU A 21 -4.460 -2.067 0.548 1.00 0.00 C ATOM 318 CG LEU A 21 -5.107 -0.929 -0.269 1.00 0.00 C ATOM 319 CD1 LEU A 21 -6.620 -0.868 -0.125 1.00 0.00 C ATOM 320 CD2 LEU A 21 -4.458 0.391 0.110 1.00 0.00 C ATOM 0 H LEU A 21 -3.286 -3.412 2.130 1.00 0.00 H new ATOM 0 HA LEU A 21 -5.657 -1.738 2.318 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -3.461 -1.738 0.835 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -4.335 -2.920 -0.120 1.00 0.00 H new ATOM 0 HG LEU A 21 -4.928 -1.136 -1.324 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -7.010 -0.046 -0.725 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -7.056 -1.806 -0.468 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -6.880 -0.708 0.921 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.912 1.198 -0.465 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -4.605 0.576 1.174 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.391 0.347 -0.107 1.00 0.00 H new ATOM 332 N GLN A 22 -5.950 -4.882 1.583 1.00 0.00 N ATOM 333 CA GLN A 22 -6.954 -5.942 1.445 1.00 0.00 C ATOM 334 C GLN A 22 -7.752 -6.095 2.735 1.00 0.00 C ATOM 335 O GLN A 22 -8.979 -6.184 2.705 1.00 0.00 O ATOM 336 CB GLN A 22 -6.305 -7.282 1.098 1.00 0.00 C ATOM 337 CG GLN A 22 -7.279 -8.449 1.101 1.00 0.00 C ATOM 338 CD GLN A 22 -6.610 -9.781 0.814 1.00 0.00 C ATOM 339 OE1 GLN A 22 -6.146 -10.460 1.728 1.00 0.00 O ATOM 340 NE2 GLN A 22 -6.554 -10.164 -0.453 1.00 0.00 N ATOM 0 H GLN A 22 -4.995 -5.218 1.708 1.00 0.00 H new ATOM 0 HA GLN A 22 -7.621 -5.653 0.633 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -5.843 -7.208 0.114 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -5.506 -7.485 1.811 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -7.774 -8.499 2.071 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -8.054 -8.270 0.356 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -6.951 -9.572 -1.183 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -6.114 -11.051 -0.699 1.00 0.00 H new ATOM 349 N ARG A 23 -7.036 -6.144 3.860 1.00 0.00 N ATOM 350 CA ARG A 23 -7.664 -6.216 5.174 1.00 0.00 C ATOM 351 C ARG A 23 -8.693 -5.114 5.337 1.00 0.00 C ATOM 352 O ARG A 23 -9.798 -5.338 5.835 1.00 0.00 O ATOM 353 CB ARG A 23 -6.627 -6.059 6.286 1.00 0.00 C ATOM 354 CG ARG A 23 -7.252 -5.820 7.643 1.00 0.00 C ATOM 355 CD ARG A 23 -6.240 -5.303 8.631 1.00 0.00 C ATOM 356 NE ARG A 23 -5.506 -4.160 8.095 1.00 0.00 N ATOM 357 CZ ARG A 23 -5.858 -2.906 8.278 1.00 0.00 C ATOM 358 NH1 ARG A 23 -6.974 -2.597 8.933 1.00 0.00 N ATOM 359 NH2 ARG A 23 -5.110 -1.967 7.763 1.00 0.00 N ATOM 0 H ARG A 23 -6.016 -6.135 3.883 1.00 0.00 H new ATOM 0 HA ARG A 23 -8.142 -7.193 5.248 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -6.009 -6.956 6.329 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.965 -5.227 6.044 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.069 -5.104 7.548 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.684 -6.749 8.015 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -6.745 -5.013 9.553 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -5.540 -6.099 8.887 1.00 0.00 H new ATOM 0 HE ARG A 23 -4.668 -4.346 7.544 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -7.571 -3.338 9.302 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.233 -1.619 9.067 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -4.274 -2.214 7.233 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -5.362 -0.987 7.891 1.00 0.00 H new ATOM 373 N THR A 24 -8.315 -3.925 4.922 1.00 0.00 N ATOM 374 CA THR A 24 -9.149 -2.769 5.129 1.00 0.00 C ATOM 375 C THR A 24 -10.269 -2.724 4.105 1.00 0.00 C ATOM 376 O THR A 24 -11.446 -2.760 4.459 1.00 0.00 O ATOM 377 CB THR A 24 -8.332 -1.473 5.058 1.00 0.00 C ATOM 378 OG1 THR A 24 -7.072 -1.648 5.716 1.00 0.00 O ATOM 379 CG2 THR A 24 -9.092 -0.350 5.723 1.00 0.00 C ATOM 0 H THR A 24 -7.436 -3.737 4.440 1.00 0.00 H new ATOM 0 HA THR A 24 -9.581 -2.852 6.126 1.00 0.00 H new ATOM 0 HB THR A 24 -8.159 -1.225 4.011 1.00 0.00 H new ATOM 0 HG1 THR A 24 -6.463 -2.144 5.130 1.00 0.00 H new ATOM 0 HG21 THR A 24 -8.506 0.568 5.669 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.044 -0.203 5.213 1.00 0.00 H new ATOM 0 HG23 THR A 24 -9.275 -0.603 6.767 1.00 0.00 H new ATOM 387 N TYR A 25 -9.899 -2.666 2.835 1.00 0.00 N ATOM 388 CA TYR A 25 -10.877 -2.599 1.773 1.00 0.00 C ATOM 389 C TYR A 25 -11.001 -3.968 1.124 1.00 0.00 C ATOM 390 O TYR A 25 -10.304 -4.280 0.150 1.00 0.00 O ATOM 391 CB TYR A 25 -10.490 -1.540 0.736 1.00 0.00 C ATOM 392 CG TYR A 25 -10.142 -0.182 1.322 1.00 0.00 C ATOM 393 CD1 TYR A 25 -10.644 0.244 2.553 1.00 0.00 C ATOM 394 CD2 TYR A 25 -9.294 0.675 0.639 1.00 0.00 C ATOM 395 CE1 TYR A 25 -10.303 1.478 3.071 1.00 0.00 C ATOM 396 CE2 TYR A 25 -8.951 1.905 1.155 1.00 0.00 C ATOM 397 CZ TYR A 25 -9.455 2.300 2.365 1.00 0.00 C ATOM 398 OH TYR A 25 -9.104 3.521 2.871 1.00 0.00 O ATOM 0 H TYR A 25 -8.929 -2.664 2.520 1.00 0.00 H new ATOM 0 HA TYR A 25 -11.840 -2.309 2.192 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -9.637 -1.904 0.164 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -11.315 -1.418 0.034 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -11.309 -0.401 3.108 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -8.894 0.372 -0.317 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -10.699 1.796 4.024 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -8.286 2.556 0.607 1.00 0.00 H new ATOM 0 HH TYR A 25 -8.511 3.979 2.239 1.00 0.00 H new ATOM 408 N THR A 26 -11.866 -4.785 1.703 1.00 0.00 N ATOM 409 CA THR A 26 -12.033 -6.167 1.296 1.00 0.00 C ATOM 410 C THR A 26 -12.853 -6.289 0.012 1.00 0.00 C ATOM 411 O THR A 26 -13.064 -5.307 -0.700 1.00 0.00 O ATOM 412 CB THR A 26 -12.730 -6.953 2.418 1.00 0.00 C ATOM 413 OG1 THR A 26 -12.802 -6.142 3.597 1.00 0.00 O ATOM 414 CG2 THR A 26 -11.974 -8.234 2.734 1.00 0.00 C ATOM 0 H THR A 26 -12.474 -4.505 2.472 1.00 0.00 H new ATOM 0 HA THR A 26 -11.042 -6.577 1.103 1.00 0.00 H new ATOM 0 HB THR A 26 -13.734 -7.215 2.083 1.00 0.00 H new ATOM 0 HG1 THR A 26 -13.248 -6.643 4.312 1.00 0.00 H new ATOM 0 HG21 THR A 26 -12.487 -8.772 3.531 1.00 0.00 H new ATOM 0 HG22 THR A 26 -11.931 -8.860 1.843 1.00 0.00 H new ATOM 0 HG23 THR A 26 -10.962 -7.989 3.055 1.00 0.00 H new ATOM 422 N LYS A 27 -13.288 -7.508 -0.287 1.00 0.00 N ATOM 423 CA LYS A 27 -14.143 -7.764 -1.439 1.00 0.00 C ATOM 424 C LYS A 27 -15.447 -6.982 -1.327 1.00 0.00 C ATOM 425 O LYS A 27 -15.907 -6.371 -2.290 1.00 0.00 O ATOM 426 CB LYS A 27 -14.468 -9.253 -1.541 1.00 0.00 C ATOM 427 CG LYS A 27 -13.313 -10.159 -1.158 1.00 0.00 C ATOM 428 CD LYS A 27 -13.437 -11.516 -1.832 1.00 0.00 C ATOM 429 CE LYS A 27 -12.248 -12.414 -1.524 1.00 0.00 C ATOM 430 NZ LYS A 27 -12.169 -13.569 -2.461 1.00 0.00 N ATOM 0 H LYS A 27 -13.060 -8.340 0.257 1.00 0.00 H new ATOM 0 HA LYS A 27 -13.604 -7.444 -2.331 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -15.320 -9.474 -0.898 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -14.772 -9.480 -2.563 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -12.370 -9.692 -1.443 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -13.290 -10.287 -0.076 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -14.355 -12.003 -1.502 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -13.519 -11.380 -2.910 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -11.328 -11.833 -1.586 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -12.325 -12.781 -0.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -11.346 -14.157 -2.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -13.036 -14.138 -2.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -12.070 -13.219 -3.435 1.00 0.00 H new ATOM 444 N THR A 28 -16.037 -7.012 -0.139 1.00 0.00 N ATOM 445 CA THR A 28 -17.321 -6.372 0.088 1.00 0.00 C ATOM 446 C THR A 28 -17.284 -5.455 1.315 1.00 0.00 C ATOM 447 O THR A 28 -17.988 -4.447 1.357 1.00 0.00 O ATOM 448 CB THR A 28 -18.440 -7.431 0.247 1.00 0.00 C ATOM 449 OG1 THR A 28 -19.703 -6.801 0.489 1.00 0.00 O ATOM 450 CG2 THR A 28 -18.123 -8.399 1.379 1.00 0.00 C ATOM 0 H THR A 28 -15.644 -7.474 0.681 1.00 0.00 H new ATOM 0 HA THR A 28 -17.538 -5.757 -0.785 1.00 0.00 H new ATOM 0 HB THR A 28 -18.496 -7.993 -0.685 1.00 0.00 H new ATOM 0 HG1 THR A 28 -20.397 -7.486 0.585 1.00 0.00 H new ATOM 0 HG21 THR A 28 -18.926 -9.131 1.467 1.00 0.00 H new ATOM 0 HG22 THR A 28 -17.185 -8.913 1.167 1.00 0.00 H new ATOM 0 HG23 THR A 28 -18.031 -7.847 2.314 1.00 0.00 H new ATOM 458 N GLY A 29 -16.452 -5.812 2.307 1.00 0.00 N ATOM 459 CA GLY A 29 -16.324 -5.035 3.514 1.00 0.00 C ATOM 460 C GLY A 29 -16.183 -3.544 3.262 1.00 0.00 C ATOM 461 O GLY A 29 -16.973 -2.739 3.758 1.00 0.00 O ATOM 0 H GLY A 29 -15.861 -6.643 2.280 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -17.197 -5.208 4.143 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -15.455 -5.385 4.072 1.00 0.00 H new ATOM 465 N LYS A 30 -15.162 -3.187 2.504 1.00 0.00 N ATOM 466 CA LYS A 30 -14.929 -1.813 2.101 1.00 0.00 C ATOM 467 C LYS A 30 -14.513 -1.793 0.637 1.00 0.00 C ATOM 468 O LYS A 30 -13.488 -2.364 0.280 1.00 0.00 O ATOM 469 CB LYS A 30 -13.834 -1.178 2.966 1.00 0.00 C ATOM 470 CG LYS A 30 -14.260 -0.878 4.396 1.00 0.00 C ATOM 471 CD LYS A 30 -15.210 0.310 4.476 1.00 0.00 C ATOM 472 CE LYS A 30 -14.522 1.596 4.048 1.00 0.00 C ATOM 473 NZ LYS A 30 -15.309 2.804 4.415 1.00 0.00 N ATOM 0 H LYS A 30 -14.468 -3.845 2.149 1.00 0.00 H new ATOM 0 HA LYS A 30 -15.845 -1.237 2.234 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -12.972 -1.845 2.988 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -13.507 -0.251 2.495 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -14.744 -1.757 4.821 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -13.377 -0.676 5.002 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -16.076 0.129 3.840 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -15.580 0.415 5.496 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -13.537 1.651 4.512 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -14.365 1.581 2.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -14.688 3.638 4.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -16.079 2.938 3.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -15.710 2.681 5.367 1.00 0.00 H new ATOM 487 N PRO A 31 -15.321 -1.179 -0.232 1.00 0.00 N ATOM 488 CA PRO A 31 -15.007 -1.075 -1.661 1.00 0.00 C ATOM 489 C PRO A 31 -13.616 -0.507 -1.902 1.00 0.00 C ATOM 490 O PRO A 31 -13.290 0.566 -1.388 1.00 0.00 O ATOM 491 CB PRO A 31 -16.060 -0.097 -2.187 1.00 0.00 C ATOM 492 CG PRO A 31 -17.205 -0.226 -1.242 1.00 0.00 C ATOM 493 CD PRO A 31 -16.610 -0.544 0.102 1.00 0.00 C ATOM 0 HA PRO A 31 -15.019 -2.049 -2.150 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -15.677 0.923 -2.207 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -16.358 -0.346 -3.206 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -17.783 0.698 -1.203 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -17.886 -1.015 -1.562 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -16.471 0.355 0.702 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -17.250 -1.214 0.676 1.00 0.00 H new ATOM 501 N LYS A 32 -12.778 -1.233 -2.647 1.00 0.00 N ATOM 502 CA LYS A 32 -11.508 -0.684 -3.076 1.00 0.00 C ATOM 503 C LYS A 32 -11.773 0.601 -3.840 1.00 0.00 C ATOM 504 O LYS A 32 -12.561 0.622 -4.784 1.00 0.00 O ATOM 505 CB LYS A 32 -10.707 -1.686 -3.919 1.00 0.00 C ATOM 506 CG LYS A 32 -9.373 -1.143 -4.427 1.00 0.00 C ATOM 507 CD LYS A 32 -8.233 -2.128 -4.214 1.00 0.00 C ATOM 508 CE LYS A 32 -7.927 -2.333 -2.738 1.00 0.00 C ATOM 509 NZ LYS A 32 -8.820 -3.336 -2.094 1.00 0.00 N ATOM 0 H LYS A 32 -12.960 -2.187 -2.957 1.00 0.00 H new ATOM 0 HA LYS A 32 -10.895 -0.469 -2.201 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -10.521 -2.580 -3.323 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -11.312 -1.992 -4.773 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -9.457 -0.912 -5.489 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -9.144 -0.209 -3.915 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -8.491 -3.085 -4.667 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -7.340 -1.765 -4.723 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -6.891 -2.653 -2.628 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -8.023 -1.381 -2.217 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -8.435 -3.597 -1.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -9.769 -2.929 -1.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -8.880 -4.183 -2.694 1.00 0.00 H new ATOM 523 N PRO A 33 -11.131 1.682 -3.406 1.00 0.00 N ATOM 524 CA PRO A 33 -11.442 3.048 -3.836 1.00 0.00 C ATOM 525 C PRO A 33 -11.489 3.228 -5.337 1.00 0.00 C ATOM 526 O PRO A 33 -10.752 2.589 -6.088 1.00 0.00 O ATOM 527 CB PRO A 33 -10.286 3.851 -3.254 1.00 0.00 C ATOM 528 CG PRO A 33 -9.889 3.084 -2.067 1.00 0.00 C ATOM 529 CD PRO A 33 -10.004 1.661 -2.471 1.00 0.00 C ATOM 0 HA PRO A 33 -12.435 3.350 -3.501 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -9.464 3.942 -3.965 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -10.594 4.863 -2.992 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -8.871 3.327 -1.763 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -10.536 3.307 -1.219 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -9.091 1.300 -2.945 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -10.198 1.012 -1.617 1.00 0.00 H new ATOM 537 N SER A 34 -12.352 4.139 -5.751 1.00 0.00 N ATOM 538 CA SER A 34 -12.477 4.514 -7.146 1.00 0.00 C ATOM 539 C SER A 34 -11.356 5.487 -7.494 1.00 0.00 C ATOM 540 O SER A 34 -11.036 5.721 -8.659 1.00 0.00 O ATOM 541 CB SER A 34 -13.851 5.144 -7.367 1.00 0.00 C ATOM 542 OG SER A 34 -14.872 4.299 -6.854 1.00 0.00 O ATOM 0 H SER A 34 -12.986 4.639 -5.128 1.00 0.00 H new ATOM 0 HA SER A 34 -12.391 3.642 -7.795 1.00 0.00 H new ATOM 0 HB2 SER A 34 -13.895 6.117 -6.877 1.00 0.00 H new ATOM 0 HB3 SER A 34 -14.013 5.315 -8.431 1.00 0.00 H new ATOM 0 HG SER A 34 -15.746 4.716 -7.001 1.00 0.00 H new ATOM 548 N THR A 35 -10.771 6.047 -6.445 1.00 0.00 N ATOM 549 CA THR A 35 -9.608 6.908 -6.555 1.00 0.00 C ATOM 550 C THR A 35 -8.766 6.774 -5.291 1.00 0.00 C ATOM 551 O THR A 35 -9.306 6.657 -4.191 1.00 0.00 O ATOM 552 CB THR A 35 -10.002 8.385 -6.738 1.00 0.00 C ATOM 553 OG1 THR A 35 -11.058 8.498 -7.702 1.00 0.00 O ATOM 554 CG2 THR A 35 -8.803 9.193 -7.206 1.00 0.00 C ATOM 0 H THR A 35 -11.095 5.914 -5.487 1.00 0.00 H new ATOM 0 HA THR A 35 -9.043 6.597 -7.434 1.00 0.00 H new ATOM 0 HB THR A 35 -10.346 8.773 -5.779 1.00 0.00 H new ATOM 0 HG1 THR A 35 -11.303 9.441 -7.810 1.00 0.00 H new ATOM 0 HG21 THR A 35 -9.094 10.236 -7.332 1.00 0.00 H new ATOM 0 HG22 THR A 35 -8.007 9.125 -6.465 1.00 0.00 H new ATOM 0 HG23 THR A 35 -8.447 8.798 -8.158 1.00 0.00 H new ATOM 562 N TRP A 36 -7.456 6.796 -5.447 1.00 0.00 N ATOM 563 CA TRP A 36 -6.546 6.654 -4.316 1.00 0.00 C ATOM 564 C TRP A 36 -6.618 7.871 -3.377 1.00 0.00 C ATOM 565 O TRP A 36 -6.112 7.836 -2.258 1.00 0.00 O ATOM 566 CB TRP A 36 -5.130 6.367 -4.838 1.00 0.00 C ATOM 567 CG TRP A 36 -4.005 6.690 -3.900 1.00 0.00 C ATOM 568 CD1 TRP A 36 -3.106 7.707 -4.034 1.00 0.00 C ATOM 569 CD2 TRP A 36 -3.662 6.005 -2.688 1.00 0.00 C ATOM 570 NE1 TRP A 36 -2.203 7.680 -3.003 1.00 0.00 N ATOM 571 CE2 TRP A 36 -2.527 6.651 -2.156 1.00 0.00 C ATOM 572 CE3 TRP A 36 -4.194 4.906 -2.004 1.00 0.00 C ATOM 573 CZ2 TRP A 36 -1.920 6.232 -0.979 1.00 0.00 C ATOM 574 CZ3 TRP A 36 -3.592 4.499 -0.834 1.00 0.00 C ATOM 575 CH2 TRP A 36 -2.465 5.160 -0.333 1.00 0.00 C ATOM 0 H TRP A 36 -6.992 6.911 -6.348 1.00 0.00 H new ATOM 0 HA TRP A 36 -6.850 5.805 -3.704 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -5.068 5.310 -5.098 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -4.982 6.931 -5.759 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -3.106 8.429 -4.837 1.00 0.00 H new ATOM 0 HE1 TRP A 36 -1.418 8.321 -2.885 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -5.060 4.387 -2.386 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -1.048 6.736 -0.589 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -3.997 3.656 -0.294 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -2.016 4.814 0.586 1.00 0.00 H new ATOM 586 N ASP A 37 -7.311 8.919 -3.807 1.00 0.00 N ATOM 587 CA ASP A 37 -7.451 10.129 -2.997 1.00 0.00 C ATOM 588 C ASP A 37 -8.323 9.853 -1.767 1.00 0.00 C ATOM 589 O ASP A 37 -7.913 10.088 -0.624 1.00 0.00 O ATOM 590 CB ASP A 37 -8.087 11.230 -3.844 1.00 0.00 C ATOM 591 CG ASP A 37 -7.679 12.622 -3.413 1.00 0.00 C ATOM 592 OD1 ASP A 37 -8.002 13.020 -2.282 1.00 0.00 O ATOM 593 OD2 ASP A 37 -7.043 13.328 -4.226 1.00 0.00 O ATOM 0 H ASP A 37 -7.785 8.958 -4.709 1.00 0.00 H new ATOM 0 HA ASP A 37 -6.465 10.447 -2.658 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -7.809 11.083 -4.888 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -9.172 11.142 -3.788 1.00 0.00 H new ATOM 598 N LEU A 38 -9.517 9.300 -2.007 1.00 0.00 N ATOM 599 CA LEU A 38 -10.425 8.945 -0.921 1.00 0.00 C ATOM 600 C LEU A 38 -9.843 7.794 -0.117 1.00 0.00 C ATOM 601 O LEU A 38 -10.140 7.624 1.067 1.00 0.00 O ATOM 602 CB LEU A 38 -11.801 8.549 -1.474 1.00 0.00 C ATOM 603 CG LEU A 38 -11.784 7.421 -2.511 1.00 0.00 C ATOM 604 CD1 LEU A 38 -12.558 6.204 -2.023 1.00 0.00 C ATOM 605 CD2 LEU A 38 -12.352 7.903 -3.830 1.00 0.00 C ATOM 0 H LEU A 38 -9.872 9.091 -2.940 1.00 0.00 H new ATOM 0 HA LEU A 38 -10.547 9.813 -0.274 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -12.437 8.247 -0.642 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -12.261 9.429 -1.924 1.00 0.00 H new ATOM 0 HG LEU A 38 -10.745 7.125 -2.658 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -12.525 5.423 -2.783 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -12.109 5.833 -1.102 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -13.594 6.484 -1.834 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -12.332 7.089 -4.554 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -13.380 8.234 -3.684 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -11.753 8.734 -4.202 1.00 0.00 H new ATOM 617 N ALA A 39 -8.992 7.023 -0.778 1.00 0.00 N ATOM 618 CA ALA A 39 -8.394 5.850 -0.180 1.00 0.00 C ATOM 619 C ALA A 39 -7.379 6.233 0.860 1.00 0.00 C ATOM 620 O ALA A 39 -7.450 5.771 1.987 1.00 0.00 O ATOM 621 CB ALA A 39 -7.721 5.016 -1.237 1.00 0.00 C ATOM 0 H ALA A 39 -8.701 7.196 -1.740 1.00 0.00 H new ATOM 0 HA ALA A 39 -9.189 5.276 0.295 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -7.274 4.135 -0.776 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -8.457 4.704 -1.977 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -6.944 5.604 -1.724 1.00 0.00 H new ATOM 627 N SER A 40 -6.447 7.087 0.476 1.00 0.00 N ATOM 628 CA SER A 40 -5.407 7.526 1.381 1.00 0.00 C ATOM 629 C SER A 40 -6.005 8.265 2.573 1.00 0.00 C ATOM 630 O SER A 40 -5.510 8.151 3.696 1.00 0.00 O ATOM 631 CB SER A 40 -4.403 8.406 0.645 1.00 0.00 C ATOM 632 OG SER A 40 -5.046 9.476 -0.025 1.00 0.00 O ATOM 0 H SER A 40 -6.392 7.490 -0.460 1.00 0.00 H new ATOM 0 HA SER A 40 -4.883 6.648 1.759 1.00 0.00 H new ATOM 0 HB2 SER A 40 -3.677 8.803 1.354 1.00 0.00 H new ATOM 0 HB3 SER A 40 -3.849 7.804 -0.075 1.00 0.00 H new ATOM 0 HG SER A 40 -5.430 9.152 -0.866 1.00 0.00 H new ATOM 638 N LYS A 41 -7.084 9.008 2.325 1.00 0.00 N ATOM 639 CA LYS A 41 -7.817 9.680 3.400 1.00 0.00 C ATOM 640 C LYS A 41 -8.295 8.678 4.445 1.00 0.00 C ATOM 641 O LYS A 41 -8.116 8.878 5.648 1.00 0.00 O ATOM 642 CB LYS A 41 -9.035 10.416 2.825 1.00 0.00 C ATOM 643 CG LYS A 41 -9.891 11.118 3.868 1.00 0.00 C ATOM 644 CD LYS A 41 -11.283 11.412 3.327 1.00 0.00 C ATOM 645 CE LYS A 41 -12.073 10.127 3.101 1.00 0.00 C ATOM 646 NZ LYS A 41 -12.606 9.566 4.374 1.00 0.00 N ATOM 0 H LYS A 41 -7.469 9.160 1.393 1.00 0.00 H new ATOM 0 HA LYS A 41 -7.140 10.391 3.873 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -8.691 11.152 2.099 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -9.655 9.701 2.284 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -9.968 10.495 4.759 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -9.411 12.049 4.170 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -11.819 12.053 4.027 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -11.202 11.961 2.389 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -12.899 10.325 2.419 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -11.432 9.388 2.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -12.452 8.538 4.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -12.114 10.004 5.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -13.625 9.765 4.441 1.00 0.00 H new ATOM 660 N GLU A 42 -8.912 7.605 3.976 1.00 0.00 N ATOM 661 CA GLU A 42 -9.492 6.603 4.855 1.00 0.00 C ATOM 662 C GLU A 42 -8.404 5.656 5.372 1.00 0.00 C ATOM 663 O GLU A 42 -8.570 4.992 6.396 1.00 0.00 O ATOM 664 CB GLU A 42 -10.553 5.821 4.076 1.00 0.00 C ATOM 665 CG GLU A 42 -11.619 5.176 4.942 1.00 0.00 C ATOM 666 CD GLU A 42 -12.988 5.772 4.696 1.00 0.00 C ATOM 667 OE1 GLU A 42 -13.144 7.001 4.870 1.00 0.00 O ATOM 668 OE2 GLU A 42 -13.908 5.017 4.310 1.00 0.00 O ATOM 0 H GLU A 42 -9.024 7.405 2.982 1.00 0.00 H new ATOM 0 HA GLU A 42 -9.953 7.090 5.715 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -11.036 6.494 3.368 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -10.059 5.045 3.492 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -11.649 4.105 4.742 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -11.355 5.297 5.992 1.00 0.00 H new ATOM 675 N LEU A 43 -7.288 5.626 4.655 1.00 0.00 N ATOM 676 CA LEU A 43 -6.191 4.715 4.936 1.00 0.00 C ATOM 677 C LEU A 43 -5.307 5.242 6.061 1.00 0.00 C ATOM 678 O LEU A 43 -4.808 4.468 6.883 1.00 0.00 O ATOM 679 CB LEU A 43 -5.337 4.532 3.670 1.00 0.00 C ATOM 680 CG LEU A 43 -4.766 3.127 3.436 1.00 0.00 C ATOM 681 CD1 LEU A 43 -4.110 2.592 4.693 1.00 0.00 C ATOM 682 CD2 LEU A 43 -5.853 2.187 2.949 1.00 0.00 C ATOM 0 H LEU A 43 -7.120 6.238 3.857 1.00 0.00 H new ATOM 0 HA LEU A 43 -6.616 3.761 5.248 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -5.943 4.804 2.806 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -4.507 5.237 3.712 1.00 0.00 H new ATOM 0 HG LEU A 43 -4.000 3.194 2.664 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -3.714 1.595 4.500 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -3.297 3.255 4.990 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -4.847 2.541 5.494 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -5.431 1.195 2.788 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -6.644 2.128 3.696 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -6.266 2.562 2.012 1.00 0.00 H new ATOM 694 N GLY A 44 -5.117 6.554 6.096 1.00 0.00 N ATOM 695 CA GLY A 44 -4.080 7.121 6.933 1.00 0.00 C ATOM 696 C GLY A 44 -4.315 6.942 8.421 1.00 0.00 C ATOM 697 O GLY A 44 -4.886 7.800 9.092 1.00 0.00 O ATOM 0 H GLY A 44 -5.660 7.233 5.562 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -3.126 6.664 6.670 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -3.995 8.186 6.715 1.00 0.00 H new ATOM 701 N GLU A 45 -3.823 5.818 8.912 1.00 0.00 N ATOM 702 CA GLU A 45 -3.852 5.430 10.297 1.00 0.00 C ATOM 703 C GLU A 45 -3.197 4.071 10.398 1.00 0.00 C ATOM 704 O GLU A 45 -2.456 3.785 11.339 1.00 0.00 O ATOM 705 CB GLU A 45 -5.268 5.381 10.901 1.00 0.00 C ATOM 706 CG GLU A 45 -5.262 5.028 12.388 1.00 0.00 C ATOM 707 CD GLU A 45 -6.643 4.776 12.957 1.00 0.00 C ATOM 708 OE1 GLU A 45 -7.156 3.648 12.802 1.00 0.00 O ATOM 709 OE2 GLU A 45 -7.211 5.699 13.581 1.00 0.00 O ATOM 0 H GLU A 45 -3.371 5.122 8.319 1.00 0.00 H new ATOM 0 HA GLU A 45 -3.319 6.186 10.873 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -5.751 6.348 10.763 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -5.864 4.647 10.360 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -4.648 4.140 12.540 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -4.792 5.839 12.944 1.00 0.00 H new ATOM 716 N SER A 46 -3.450 3.241 9.397 1.00 0.00 N ATOM 717 CA SER A 46 -2.736 1.998 9.277 1.00 0.00 C ATOM 718 C SER A 46 -1.320 2.301 8.824 1.00 0.00 C ATOM 719 O SER A 46 -1.099 2.694 7.683 1.00 0.00 O ATOM 720 CB SER A 46 -3.444 1.086 8.289 1.00 0.00 C ATOM 721 OG SER A 46 -4.724 0.716 8.767 1.00 0.00 O ATOM 0 H SER A 46 -4.141 3.412 8.666 1.00 0.00 H new ATOM 0 HA SER A 46 -2.704 1.483 10.237 1.00 0.00 H new ATOM 0 HB2 SER A 46 -3.543 1.592 7.328 1.00 0.00 H new ATOM 0 HB3 SER A 46 -2.843 0.193 8.119 1.00 0.00 H new ATOM 0 HG SER A 46 -5.409 1.020 8.136 1.00 0.00 H new ATOM 727 N LEU A 47 -0.366 2.154 9.730 1.00 0.00 N ATOM 728 CA LEU A 47 0.991 2.628 9.497 1.00 0.00 C ATOM 729 C LEU A 47 1.745 1.905 8.378 1.00 0.00 C ATOM 730 O LEU A 47 2.883 2.272 8.107 1.00 0.00 O ATOM 731 CB LEU A 47 1.857 2.657 10.777 1.00 0.00 C ATOM 732 CG LEU A 47 1.630 1.573 11.837 1.00 0.00 C ATOM 733 CD1 LEU A 47 0.297 1.762 12.541 1.00 0.00 C ATOM 734 CD2 LEU A 47 1.745 0.193 11.221 1.00 0.00 C ATOM 0 H LEU A 47 -0.506 1.709 10.637 1.00 0.00 H new ATOM 0 HA LEU A 47 0.832 3.652 9.159 1.00 0.00 H new ATOM 0 HB2 LEU A 47 2.902 2.609 10.472 1.00 0.00 H new ATOM 0 HB3 LEU A 47 1.709 3.625 11.256 1.00 0.00 H new ATOM 0 HG LEU A 47 2.409 1.667 12.593 1.00 0.00 H new ATOM 0 HD11 LEU A 47 0.165 0.978 13.287 1.00 0.00 H new ATOM 0 HD12 LEU A 47 0.279 2.736 13.031 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -0.511 1.708 11.811 1.00 0.00 H new ATOM 0 HD21 LEU A 47 1.581 -0.563 11.989 1.00 0.00 H new ATOM 0 HD22 LEU A 47 0.997 0.081 10.436 1.00 0.00 H new ATOM 0 HD23 LEU A 47 2.740 0.067 10.794 1.00 0.00 H new ATOM 746 N GLU A 48 1.137 0.935 7.681 1.00 0.00 N ATOM 747 CA GLU A 48 1.818 0.385 6.512 1.00 0.00 C ATOM 748 C GLU A 48 1.667 1.375 5.379 1.00 0.00 C ATOM 749 O GLU A 48 2.451 1.393 4.436 1.00 0.00 O ATOM 750 CB GLU A 48 1.210 -0.955 6.069 1.00 0.00 C ATOM 751 CG GLU A 48 2.206 -2.085 5.965 1.00 0.00 C ATOM 752 CD GLU A 48 2.779 -2.471 7.311 1.00 0.00 C ATOM 753 OE1 GLU A 48 2.082 -3.164 8.080 1.00 0.00 O ATOM 754 OE2 GLU A 48 3.924 -2.081 7.612 1.00 0.00 O ATOM 0 H GLU A 48 0.223 0.535 7.894 1.00 0.00 H new ATOM 0 HA GLU A 48 2.863 0.212 6.770 1.00 0.00 H new ATOM 0 HB2 GLU A 48 0.430 -1.238 6.776 1.00 0.00 H new ATOM 0 HB3 GLU A 48 0.729 -0.820 5.100 1.00 0.00 H new ATOM 0 HG2 GLU A 48 1.722 -2.953 5.516 1.00 0.00 H new ATOM 0 HG3 GLU A 48 3.017 -1.792 5.298 1.00 0.00 H new ATOM 761 N TYR A 49 0.728 2.296 5.554 1.00 0.00 N ATOM 762 CA TYR A 49 0.542 3.363 4.602 1.00 0.00 C ATOM 763 C TYR A 49 1.519 4.481 4.915 1.00 0.00 C ATOM 764 O TYR A 49 1.824 5.319 4.069 1.00 0.00 O ATOM 765 CB TYR A 49 -0.922 3.845 4.686 1.00 0.00 C ATOM 766 CG TYR A 49 -1.166 5.270 4.240 1.00 0.00 C ATOM 767 CD1 TYR A 49 -1.069 5.642 2.908 1.00 0.00 C ATOM 768 CD2 TYR A 49 -1.490 6.250 5.174 1.00 0.00 C ATOM 769 CE1 TYR A 49 -1.289 6.949 2.522 1.00 0.00 C ATOM 770 CE2 TYR A 49 -1.705 7.558 4.795 1.00 0.00 C ATOM 771 CZ TYR A 49 -1.602 7.903 3.466 1.00 0.00 C ATOM 772 OH TYR A 49 -1.802 9.208 3.076 1.00 0.00 O ATOM 0 H TYR A 49 0.088 2.319 6.348 1.00 0.00 H new ATOM 0 HA TYR A 49 0.736 3.022 3.585 1.00 0.00 H new ATOM 0 HB2 TYR A 49 -1.540 3.182 4.080 1.00 0.00 H new ATOM 0 HB3 TYR A 49 -1.261 3.742 5.717 1.00 0.00 H new ATOM 0 HD1 TYR A 49 -0.818 4.901 2.164 1.00 0.00 H new ATOM 0 HD2 TYR A 49 -1.575 5.980 6.216 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -1.216 7.224 1.480 1.00 0.00 H new ATOM 0 HE2 TYR A 49 -1.952 8.306 5.534 1.00 0.00 H new ATOM 0 HH TYR A 49 -2.016 9.755 3.861 1.00 0.00 H new ATOM 782 N LYS A 50 2.060 4.454 6.127 1.00 0.00 N ATOM 783 CA LYS A 50 3.121 5.369 6.490 1.00 0.00 C ATOM 784 C LYS A 50 4.469 4.747 6.205 1.00 0.00 C ATOM 785 O LYS A 50 5.496 5.415 6.263 1.00 0.00 O ATOM 786 CB LYS A 50 3.006 5.792 7.949 1.00 0.00 C ATOM 787 CG LYS A 50 2.901 7.300 8.091 1.00 0.00 C ATOM 788 CD LYS A 50 2.604 7.727 9.515 1.00 0.00 C ATOM 789 CE LYS A 50 1.265 7.185 9.980 1.00 0.00 C ATOM 790 NZ LYS A 50 0.661 8.054 11.024 1.00 0.00 N ATOM 0 H LYS A 50 1.780 3.811 6.867 1.00 0.00 H new ATOM 0 HA LYS A 50 3.023 6.268 5.882 1.00 0.00 H new ATOM 0 HB2 LYS A 50 2.129 5.323 8.396 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.875 5.434 8.501 1.00 0.00 H new ATOM 0 HG2 LYS A 50 3.834 7.759 7.764 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.116 7.670 7.432 1.00 0.00 H new ATOM 0 HD2 LYS A 50 3.394 7.371 10.177 1.00 0.00 H new ATOM 0 HD3 LYS A 50 2.601 8.815 9.579 1.00 0.00 H new ATOM 0 HE2 LYS A 50 0.587 7.109 9.130 1.00 0.00 H new ATOM 0 HE3 LYS A 50 1.396 6.177 10.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -0.253 7.656 11.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 1.299 8.106 11.844 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 0.514 9.009 10.639 1.00 0.00 H new ATOM 804 N ALA A 51 4.454 3.462 5.878 1.00 0.00 N ATOM 805 CA ALA A 51 5.688 2.716 5.688 1.00 0.00 C ATOM 806 C ALA A 51 6.184 2.891 4.277 1.00 0.00 C ATOM 807 O ALA A 51 7.296 2.497 3.928 1.00 0.00 O ATOM 808 CB ALA A 51 5.457 1.247 5.990 1.00 0.00 C ATOM 0 H ALA A 51 3.603 2.917 5.739 1.00 0.00 H new ATOM 0 HA ALA A 51 6.445 3.098 6.373 1.00 0.00 H new ATOM 0 HB1 ALA A 51 6.386 0.695 5.845 1.00 0.00 H new ATOM 0 HB2 ALA A 51 5.126 1.136 7.022 1.00 0.00 H new ATOM 0 HB3 ALA A 51 4.693 0.853 5.319 1.00 0.00 H new ATOM 814 N LEU A 52 5.350 3.540 3.492 1.00 0.00 N ATOM 815 CA LEU A 52 5.508 3.583 2.062 1.00 0.00 C ATOM 816 C LEU A 52 5.248 5.006 1.568 1.00 0.00 C ATOM 817 O LEU A 52 4.872 5.233 0.421 1.00 0.00 O ATOM 818 CB LEU A 52 4.530 2.559 1.469 1.00 0.00 C ATOM 819 CG LEU A 52 4.538 2.399 -0.037 1.00 0.00 C ATOM 820 CD1 LEU A 52 5.928 2.056 -0.521 1.00 0.00 C ATOM 821 CD2 LEU A 52 3.564 1.312 -0.446 1.00 0.00 C ATOM 0 H LEU A 52 4.539 4.055 3.835 1.00 0.00 H new ATOM 0 HA LEU A 52 6.520 3.325 1.749 1.00 0.00 H new ATOM 0 HB2 LEU A 52 4.744 1.588 1.915 1.00 0.00 H new ATOM 0 HB3 LEU A 52 3.521 2.836 1.776 1.00 0.00 H new ATOM 0 HG LEU A 52 4.232 3.341 -0.491 1.00 0.00 H new ATOM 0 HD11 LEU A 52 5.918 1.944 -1.605 1.00 0.00 H new ATOM 0 HD12 LEU A 52 6.617 2.854 -0.245 1.00 0.00 H new ATOM 0 HD13 LEU A 52 6.253 1.122 -0.063 1.00 0.00 H new ATOM 0 HD21 LEU A 52 3.575 1.203 -1.530 1.00 0.00 H new ATOM 0 HD22 LEU A 52 3.856 0.369 0.017 1.00 0.00 H new ATOM 0 HD23 LEU A 52 2.560 1.581 -0.119 1.00 0.00 H new ATOM 833 N GLY A 53 5.474 5.971 2.456 1.00 0.00 N ATOM 834 CA GLY A 53 5.257 7.363 2.113 1.00 0.00 C ATOM 835 C GLY A 53 6.362 7.921 1.241 1.00 0.00 C ATOM 836 O GLY A 53 6.146 8.874 0.495 1.00 0.00 O ATOM 0 H GLY A 53 5.804 5.812 3.408 1.00 0.00 H new ATOM 0 HA2 GLY A 53 4.303 7.462 1.595 1.00 0.00 H new ATOM 0 HA3 GLY A 53 5.186 7.953 3.027 1.00 0.00 H new ATOM 840 N ASP A 54 7.538 7.307 1.313 1.00 0.00 N ATOM 841 CA ASP A 54 8.688 7.764 0.541 1.00 0.00 C ATOM 842 C ASP A 54 8.462 7.424 -0.922 1.00 0.00 C ATOM 843 O ASP A 54 8.883 8.148 -1.825 1.00 0.00 O ATOM 844 CB ASP A 54 9.972 7.112 1.061 1.00 0.00 C ATOM 845 CG ASP A 54 11.230 7.748 0.500 1.00 0.00 C ATOM 846 OD1 ASP A 54 11.498 8.924 0.821 1.00 0.00 O ATOM 847 OD2 ASP A 54 11.968 7.068 -0.243 1.00 0.00 O ATOM 0 H ASP A 54 7.720 6.492 1.898 1.00 0.00 H new ATOM 0 HA ASP A 54 8.799 8.843 0.647 1.00 0.00 H new ATOM 0 HB2 ASP A 54 9.992 7.179 2.149 1.00 0.00 H new ATOM 0 HB3 ASP A 54 9.963 6.052 0.807 1.00 0.00 H new ATOM 852 N GLU A 55 7.755 6.329 -1.137 1.00 0.00 N ATOM 853 CA GLU A 55 7.330 5.935 -2.471 1.00 0.00 C ATOM 854 C GLU A 55 5.847 6.185 -2.664 1.00 0.00 C ATOM 855 O GLU A 55 5.065 5.244 -2.779 1.00 0.00 O ATOM 856 CB GLU A 55 7.634 4.463 -2.748 1.00 0.00 C ATOM 857 CG GLU A 55 9.077 4.183 -3.119 1.00 0.00 C ATOM 858 CD GLU A 55 9.608 5.147 -4.171 1.00 0.00 C ATOM 859 OE1 GLU A 55 8.792 5.809 -4.852 1.00 0.00 O ATOM 860 OE2 GLU A 55 10.839 5.244 -4.330 1.00 0.00 O ATOM 0 H GLU A 55 7.460 5.691 -0.398 1.00 0.00 H new ATOM 0 HA GLU A 55 7.894 6.546 -3.176 1.00 0.00 H new ATOM 0 HB2 GLU A 55 7.378 3.879 -1.864 1.00 0.00 H new ATOM 0 HB3 GLU A 55 6.990 4.117 -3.556 1.00 0.00 H new ATOM 0 HG2 GLU A 55 9.697 4.248 -2.225 1.00 0.00 H new ATOM 0 HG3 GLU A 55 9.161 3.162 -3.491 1.00 0.00 H new ATOM 867 N ASP A 56 5.462 7.454 -2.691 1.00 0.00 N ATOM 868 CA ASP A 56 4.064 7.827 -2.877 1.00 0.00 C ATOM 869 C ASP A 56 3.521 7.244 -4.170 1.00 0.00 C ATOM 870 O ASP A 56 2.457 6.640 -4.177 1.00 0.00 O ATOM 871 CB ASP A 56 3.895 9.347 -2.903 1.00 0.00 C ATOM 872 CG ASP A 56 2.475 9.776 -3.219 1.00 0.00 C ATOM 873 OD1 ASP A 56 1.621 9.736 -2.314 1.00 0.00 O ATOM 874 OD2 ASP A 56 2.223 10.192 -4.368 1.00 0.00 O ATOM 0 H ASP A 56 6.098 8.244 -2.586 1.00 0.00 H new ATOM 0 HA ASP A 56 3.505 7.423 -2.033 1.00 0.00 H new ATOM 0 HB2 ASP A 56 4.187 9.757 -1.936 1.00 0.00 H new ATOM 0 HB3 ASP A 56 4.571 9.770 -3.646 1.00 0.00 H new ATOM 879 N ASN A 57 4.297 7.367 -5.247 1.00 0.00 N ATOM 880 CA ASN A 57 3.844 6.968 -6.577 1.00 0.00 C ATOM 881 C ASN A 57 3.834 5.450 -6.698 1.00 0.00 C ATOM 882 O ASN A 57 3.068 4.891 -7.479 1.00 0.00 O ATOM 883 CB ASN A 57 4.732 7.609 -7.655 1.00 0.00 C ATOM 884 CG ASN A 57 6.161 7.817 -7.176 1.00 0.00 C ATOM 885 OD1 ASN A 57 6.810 8.802 -7.527 1.00 0.00 O ATOM 886 ND2 ASN A 57 6.663 6.880 -6.393 1.00 0.00 N ATOM 0 H ASN A 57 5.246 7.741 -5.223 1.00 0.00 H new ATOM 0 HA ASN A 57 2.824 7.323 -6.727 1.00 0.00 H new ATOM 0 HB2 ASN A 57 4.737 6.976 -8.542 1.00 0.00 H new ATOM 0 HB3 ASN A 57 4.307 8.568 -7.950 1.00 0.00 H new ATOM 0 HD21 ASN A 57 7.623 6.957 -6.056 1.00 0.00 H new ATOM 0 HD22 ASN A 57 6.091 6.079 -6.125 1.00 0.00 H new ATOM 893 N ILE A 58 4.663 4.782 -5.907 1.00 0.00 N ATOM 894 CA ILE A 58 4.613 3.337 -5.828 1.00 0.00 C ATOM 895 C ILE A 58 3.380 2.947 -5.035 1.00 0.00 C ATOM 896 O ILE A 58 2.537 2.204 -5.513 1.00 0.00 O ATOM 897 CB ILE A 58 5.893 2.758 -5.168 1.00 0.00 C ATOM 898 CG1 ILE A 58 7.023 2.600 -6.195 1.00 0.00 C ATOM 899 CG2 ILE A 58 5.619 1.420 -4.491 1.00 0.00 C ATOM 900 CD1 ILE A 58 7.351 3.859 -6.959 1.00 0.00 C ATOM 0 H ILE A 58 5.372 5.218 -5.317 1.00 0.00 H new ATOM 0 HA ILE A 58 4.561 2.923 -6.835 1.00 0.00 H new ATOM 0 HB ILE A 58 6.208 3.471 -4.406 1.00 0.00 H new ATOM 0 HG12 ILE A 58 7.921 2.258 -5.680 1.00 0.00 H new ATOM 0 HG13 ILE A 58 6.746 1.820 -6.905 1.00 0.00 H new ATOM 0 HG21 ILE A 58 6.538 1.045 -4.040 1.00 0.00 H new ATOM 0 HG22 ILE A 58 4.863 1.552 -3.717 1.00 0.00 H new ATOM 0 HG23 ILE A 58 5.260 0.705 -5.231 1.00 0.00 H new ATOM 0 HD11 ILE A 58 8.159 3.658 -7.662 1.00 0.00 H new ATOM 0 HD12 ILE A 58 6.469 4.193 -7.506 1.00 0.00 H new ATOM 0 HD13 ILE A 58 7.662 4.637 -6.262 1.00 0.00 H new ATOM 912 N ARG A 59 3.258 3.548 -3.860 1.00 0.00 N ATOM 913 CA ARG A 59 2.149 3.313 -2.948 1.00 0.00 C ATOM 914 C ARG A 59 0.790 3.460 -3.652 1.00 0.00 C ATOM 915 O ARG A 59 -0.050 2.550 -3.590 1.00 0.00 O ATOM 916 CB ARG A 59 2.296 4.283 -1.775 1.00 0.00 C ATOM 917 CG ARG A 59 1.063 4.474 -0.925 1.00 0.00 C ATOM 918 CD ARG A 59 1.425 5.166 0.351 1.00 0.00 C ATOM 919 NE ARG A 59 2.255 6.330 0.094 1.00 0.00 N ATOM 920 CZ ARG A 59 1.826 7.578 0.147 1.00 0.00 C ATOM 921 NH1 ARG A 59 0.557 7.846 0.400 1.00 0.00 N ATOM 922 NH2 ARG A 59 2.661 8.562 -0.073 1.00 0.00 N ATOM 0 H ARG A 59 3.937 4.223 -3.509 1.00 0.00 H new ATOM 0 HA ARG A 59 2.178 2.287 -2.582 1.00 0.00 H new ATOM 0 HB2 ARG A 59 3.105 3.930 -1.135 1.00 0.00 H new ATOM 0 HB3 ARG A 59 2.599 5.254 -2.166 1.00 0.00 H new ATOM 0 HG2 ARG A 59 0.323 5.061 -1.469 1.00 0.00 H new ATOM 0 HG3 ARG A 59 0.607 3.508 -0.708 1.00 0.00 H new ATOM 0 HD2 ARG A 59 0.518 5.470 0.874 1.00 0.00 H new ATOM 0 HD3 ARG A 59 1.955 4.475 1.006 1.00 0.00 H new ATOM 0 HE ARG A 59 3.235 6.173 -0.143 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -0.104 7.085 0.557 1.00 0.00 H new ATOM 0 HH12 ARG A 59 0.238 8.814 0.438 1.00 0.00 H new ATOM 0 HH21 ARG A 59 3.639 8.363 -0.284 1.00 0.00 H new ATOM 0 HH22 ARG A 59 2.334 9.527 -0.033 1.00 0.00 H new ATOM 936 N ARG A 60 0.592 4.574 -4.361 1.00 0.00 N ATOM 937 CA ARG A 60 -0.642 4.789 -5.109 1.00 0.00 C ATOM 938 C ARG A 60 -0.783 3.749 -6.217 1.00 0.00 C ATOM 939 O ARG A 60 -1.853 3.170 -6.404 1.00 0.00 O ATOM 940 CB ARG A 60 -0.666 6.196 -5.715 1.00 0.00 C ATOM 941 CG ARG A 60 0.644 6.574 -6.371 1.00 0.00 C ATOM 942 CD ARG A 60 0.487 7.593 -7.478 1.00 0.00 C ATOM 943 NE ARG A 60 -0.893 7.704 -7.932 1.00 0.00 N ATOM 944 CZ ARG A 60 -1.533 8.848 -8.053 1.00 0.00 C ATOM 945 NH1 ARG A 60 -0.899 10.005 -7.864 1.00 0.00 N ATOM 946 NH2 ARG A 60 -2.802 8.838 -8.400 1.00 0.00 N ATOM 0 H ARG A 60 1.268 5.335 -4.431 1.00 0.00 H new ATOM 0 HA ARG A 60 -1.479 4.687 -4.418 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -1.467 6.256 -6.452 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -0.898 6.919 -4.933 1.00 0.00 H new ATOM 0 HG2 ARG A 60 1.320 6.972 -5.614 1.00 0.00 H new ATOM 0 HG3 ARG A 60 1.112 5.677 -6.776 1.00 0.00 H new ATOM 0 HD2 ARG A 60 0.831 8.565 -7.126 1.00 0.00 H new ATOM 0 HD3 ARG A 60 1.123 7.315 -8.318 1.00 0.00 H new ATOM 0 HE ARG A 60 -1.392 6.846 -8.170 1.00 0.00 H new ATOM 0 HH11 ARG A 60 0.092 10.010 -7.623 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -1.405 10.885 -7.960 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -3.277 7.952 -8.571 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -3.311 9.717 -8.498 1.00 0.00 H new ATOM 960 N GLN A 61 0.316 3.489 -6.924 1.00 0.00 N ATOM 961 CA GLN A 61 0.290 2.602 -8.076 1.00 0.00 C ATOM 962 C GLN A 61 -0.144 1.192 -7.693 1.00 0.00 C ATOM 963 O GLN A 61 -1.041 0.631 -8.326 1.00 0.00 O ATOM 964 CB GLN A 61 1.662 2.540 -8.757 1.00 0.00 C ATOM 965 CG GLN A 61 1.588 1.838 -10.094 1.00 0.00 C ATOM 966 CD GLN A 61 0.558 2.509 -10.969 1.00 0.00 C ATOM 967 OE1 GLN A 61 0.881 3.355 -11.800 1.00 0.00 O ATOM 968 NE2 GLN A 61 -0.700 2.172 -10.735 1.00 0.00 N ATOM 0 H GLN A 61 1.234 3.882 -6.716 1.00 0.00 H new ATOM 0 HA GLN A 61 -0.440 3.015 -8.772 1.00 0.00 H new ATOM 0 HB2 GLN A 61 2.046 3.551 -8.897 1.00 0.00 H new ATOM 0 HB3 GLN A 61 2.367 2.018 -8.110 1.00 0.00 H new ATOM 0 HG2 GLN A 61 2.563 1.861 -10.581 1.00 0.00 H new ATOM 0 HG3 GLN A 61 1.328 0.789 -9.950 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -0.916 1.463 -10.034 1.00 0.00 H new ATOM 0 HE22 GLN A 61 -1.454 2.621 -11.256 1.00 0.00 H new ATOM 977 N ILE A 62 0.484 0.612 -6.666 1.00 0.00 N ATOM 978 CA ILE A 62 0.130 -0.742 -6.253 1.00 0.00 C ATOM 979 C ILE A 62 -1.322 -0.779 -5.818 1.00 0.00 C ATOM 980 O ILE A 62 -2.067 -1.671 -6.213 1.00 0.00 O ATOM 981 CB ILE A 62 0.983 -1.302 -5.087 1.00 0.00 C ATOM 982 CG1 ILE A 62 2.241 -0.493 -4.862 1.00 0.00 C ATOM 983 CG2 ILE A 62 1.373 -2.736 -5.382 1.00 0.00 C ATOM 984 CD1 ILE A 62 2.744 -0.562 -3.439 1.00 0.00 C ATOM 0 H ILE A 62 1.224 1.050 -6.118 1.00 0.00 H new ATOM 0 HA ILE A 62 0.320 -1.367 -7.125 1.00 0.00 H new ATOM 0 HB ILE A 62 0.374 -1.245 -4.185 1.00 0.00 H new ATOM 0 HG12 ILE A 62 3.021 -0.851 -5.534 1.00 0.00 H new ATOM 0 HG13 ILE A 62 2.048 0.548 -5.123 1.00 0.00 H new ATOM 0 HG21 ILE A 62 1.973 -3.126 -4.560 1.00 0.00 H new ATOM 0 HG22 ILE A 62 0.474 -3.342 -5.495 1.00 0.00 H new ATOM 0 HG23 ILE A 62 1.953 -2.773 -6.304 1.00 0.00 H new ATOM 0 HD11 ILE A 62 3.648 0.039 -3.343 1.00 0.00 H new ATOM 0 HD12 ILE A 62 1.980 -0.177 -2.764 1.00 0.00 H new ATOM 0 HD13 ILE A 62 2.968 -1.597 -3.182 1.00 0.00 H new ATOM 996 N PHE A 63 -1.734 0.226 -5.041 1.00 0.00 N ATOM 997 CA PHE A 63 -3.073 0.241 -4.472 1.00 0.00 C ATOM 998 C PHE A 63 -4.128 0.117 -5.559 1.00 0.00 C ATOM 999 O PHE A 63 -5.037 -0.713 -5.482 1.00 0.00 O ATOM 1000 CB PHE A 63 -3.316 1.511 -3.668 1.00 0.00 C ATOM 1001 CG PHE A 63 -4.752 1.947 -3.703 1.00 0.00 C ATOM 1002 CD1 PHE A 63 -5.717 1.252 -2.991 1.00 0.00 C ATOM 1003 CD2 PHE A 63 -5.147 3.015 -4.490 1.00 0.00 C ATOM 1004 CE1 PHE A 63 -7.041 1.626 -3.060 1.00 0.00 C ATOM 1005 CE2 PHE A 63 -6.469 3.383 -4.563 1.00 0.00 C ATOM 1006 CZ PHE A 63 -7.411 2.692 -3.853 1.00 0.00 C ATOM 0 H PHE A 63 -1.160 1.033 -4.796 1.00 0.00 H new ATOM 0 HA PHE A 63 -3.150 -0.617 -3.804 1.00 0.00 H new ATOM 0 HB2 PHE A 63 -3.015 1.346 -2.634 1.00 0.00 H new ATOM 0 HB3 PHE A 63 -2.687 2.311 -4.059 1.00 0.00 H new ATOM 0 HD1 PHE A 63 -5.429 0.411 -2.378 1.00 0.00 H new ATOM 0 HD2 PHE A 63 -4.408 3.565 -5.053 1.00 0.00 H new ATOM 0 HE1 PHE A 63 -7.787 1.086 -2.495 1.00 0.00 H new ATOM 0 HE2 PHE A 63 -6.764 4.218 -5.181 1.00 0.00 H new ATOM 0 HZ PHE A 63 -8.450 2.982 -3.913 1.00 0.00 H new ATOM 1016 N GLU A 64 -3.988 0.955 -6.563 1.00 0.00 N ATOM 1017 CA GLU A 64 -4.927 1.003 -7.664 1.00 0.00 C ATOM 1018 C GLU A 64 -4.904 -0.308 -8.449 1.00 0.00 C ATOM 1019 O GLU A 64 -5.938 -0.800 -8.905 1.00 0.00 O ATOM 1020 CB GLU A 64 -4.576 2.191 -8.561 1.00 0.00 C ATOM 1021 CG GLU A 64 -4.795 3.544 -7.888 1.00 0.00 C ATOM 1022 CD GLU A 64 -4.385 4.723 -8.756 1.00 0.00 C ATOM 1023 OE1 GLU A 64 -5.106 5.029 -9.727 1.00 0.00 O ATOM 1024 OE2 GLU A 64 -3.347 5.358 -8.464 1.00 0.00 O ATOM 0 H GLU A 64 -3.220 1.622 -6.640 1.00 0.00 H new ATOM 0 HA GLU A 64 -5.939 1.132 -7.279 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -3.533 2.110 -8.867 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -5.179 2.143 -9.468 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -5.848 3.645 -7.625 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -4.230 3.574 -6.957 1.00 0.00 H new ATOM 1031 N ASP A 65 -3.713 -0.877 -8.561 1.00 0.00 N ATOM 1032 CA ASP A 65 -3.488 -2.103 -9.320 1.00 0.00 C ATOM 1033 C ASP A 65 -3.848 -3.370 -8.515 1.00 0.00 C ATOM 1034 O ASP A 65 -3.898 -4.463 -9.072 1.00 0.00 O ATOM 1035 CB ASP A 65 -2.017 -2.145 -9.757 1.00 0.00 C ATOM 1036 CG ASP A 65 -1.665 -3.350 -10.604 1.00 0.00 C ATOM 1037 OD1 ASP A 65 -1.999 -3.352 -11.807 1.00 0.00 O ATOM 1038 OD2 ASP A 65 -1.017 -4.280 -10.080 1.00 0.00 O ATOM 0 H ASP A 65 -2.870 -0.501 -8.127 1.00 0.00 H new ATOM 0 HA ASP A 65 -4.144 -2.094 -10.190 1.00 0.00 H new ATOM 0 HB2 ASP A 65 -1.788 -1.239 -10.318 1.00 0.00 H new ATOM 0 HB3 ASP A 65 -1.384 -2.139 -8.870 1.00 0.00 H new ATOM 1043 N PHE A 66 -4.119 -3.209 -7.214 1.00 0.00 N ATOM 1044 CA PHE A 66 -4.250 -4.347 -6.296 1.00 0.00 C ATOM 1045 C PHE A 66 -5.304 -5.375 -6.717 1.00 0.00 C ATOM 1046 O PHE A 66 -5.003 -6.562 -6.847 1.00 0.00 O ATOM 1047 CB PHE A 66 -4.609 -3.825 -4.907 1.00 0.00 C ATOM 1048 CG PHE A 66 -3.446 -3.404 -4.056 1.00 0.00 C ATOM 1049 CD1 PHE A 66 -2.172 -3.886 -4.293 1.00 0.00 C ATOM 1050 CD2 PHE A 66 -3.649 -2.552 -2.984 1.00 0.00 C ATOM 1051 CE1 PHE A 66 -1.119 -3.515 -3.480 1.00 0.00 C ATOM 1052 CE2 PHE A 66 -2.604 -2.184 -2.164 1.00 0.00 C ATOM 1053 CZ PHE A 66 -1.334 -2.665 -2.412 1.00 0.00 C ATOM 0 H PHE A 66 -4.252 -2.299 -6.772 1.00 0.00 H new ATOM 0 HA PHE A 66 -3.289 -4.861 -6.307 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -5.281 -2.975 -5.020 1.00 0.00 H new ATOM 0 HB3 PHE A 66 -5.162 -4.601 -4.378 1.00 0.00 H new ATOM 0 HD1 PHE A 66 -1.999 -4.558 -5.121 1.00 0.00 H new ATOM 0 HD2 PHE A 66 -4.640 -2.170 -2.787 1.00 0.00 H new ATOM 0 HE1 PHE A 66 -0.126 -3.890 -3.679 1.00 0.00 H new ATOM 0 HE2 PHE A 66 -2.778 -1.521 -1.329 1.00 0.00 H new ATOM 0 HZ PHE A 66 -0.512 -2.378 -1.774 1.00 0.00 H new ATOM 1063 N LYS A 67 -6.520 -4.900 -6.927 1.00 0.00 N ATOM 1064 CA LYS A 67 -7.660 -5.718 -7.358 1.00 0.00 C ATOM 1065 C LYS A 67 -8.192 -6.636 -6.255 1.00 0.00 C ATOM 1066 O LYS A 67 -7.559 -7.616 -5.874 1.00 0.00 O ATOM 1067 CB LYS A 67 -7.342 -6.543 -8.609 1.00 0.00 C ATOM 1068 CG LYS A 67 -6.888 -5.706 -9.787 1.00 0.00 C ATOM 1069 CD LYS A 67 -7.832 -4.545 -10.049 1.00 0.00 C ATOM 1070 CE LYS A 67 -9.192 -5.003 -10.570 1.00 0.00 C ATOM 1071 NZ LYS A 67 -9.080 -5.932 -11.728 1.00 0.00 N ATOM 0 H LYS A 67 -6.756 -3.915 -6.802 1.00 0.00 H new ATOM 0 HA LYS A 67 -8.445 -5.002 -7.602 1.00 0.00 H new ATOM 0 HB2 LYS A 67 -6.565 -7.268 -8.368 1.00 0.00 H new ATOM 0 HB3 LYS A 67 -8.228 -7.109 -8.896 1.00 0.00 H new ATOM 0 HG2 LYS A 67 -5.885 -5.324 -9.597 1.00 0.00 H new ATOM 0 HG3 LYS A 67 -6.827 -6.333 -10.677 1.00 0.00 H new ATOM 0 HD2 LYS A 67 -7.971 -3.979 -9.128 1.00 0.00 H new ATOM 0 HD3 LYS A 67 -7.378 -3.868 -10.773 1.00 0.00 H new ATOM 0 HE2 LYS A 67 -9.738 -5.496 -9.765 1.00 0.00 H new ATOM 0 HE3 LYS A 67 -9.776 -4.131 -10.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 -10.003 -6.012 -12.200 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 -8.378 -5.564 -12.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 -8.780 -6.870 -11.393 1.00 0.00 H new ATOM 1085 N PRO A 68 -9.386 -6.310 -5.739 1.00 0.00 N ATOM 1086 CA PRO A 68 -10.082 -7.091 -4.704 1.00 0.00 C ATOM 1087 C PRO A 68 -10.696 -8.389 -5.216 1.00 0.00 C ATOM 1088 O PRO A 68 -10.317 -8.910 -6.267 1.00 0.00 O ATOM 1089 CB PRO A 68 -11.208 -6.143 -4.261 1.00 0.00 C ATOM 1090 CG PRO A 68 -10.793 -4.819 -4.788 1.00 0.00 C ATOM 1091 CD PRO A 68 -10.161 -5.120 -6.084 1.00 0.00 C ATOM 0 HA PRO A 68 -9.391 -7.400 -3.920 1.00 0.00 H new ATOM 0 HB2 PRO A 68 -12.171 -6.450 -4.668 1.00 0.00 H new ATOM 0 HB3 PRO A 68 -11.311 -6.126 -3.176 1.00 0.00 H new ATOM 0 HG2 PRO A 68 -11.648 -4.154 -4.908 1.00 0.00 H new ATOM 0 HG3 PRO A 68 -10.096 -4.323 -4.112 1.00 0.00 H new ATOM 0 HD2 PRO A 68 -10.894 -5.317 -6.866 1.00 0.00 H new ATOM 0 HD3 PRO A 68 -9.530 -4.304 -6.436 1.00 0.00 H new