USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 331 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 11 THR OG1 : rot 180:sc= -0.0325! USER MOD Single : A 13 GLN : amide:sc= -0.546 X(o=-0.55,f=-0.56) USER MOD Single : A 15 ASN : amide:sc= -9.88! C(o=-9.9!,f=-13!) USER MOD Single : A 19 SER OG : rot 45:sc= -1.05! USER MOD Single : A 20 GLN : amide:sc= -1.05 K(o=-1.1,f=-2) USER MOD Single : A 27 GLN : amide:sc= -0.0308 X(o=-0.031,f=0.13) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 59 CYS SG : rot 26:sc= 0.0266 USER MOD Single : A 63 LYS NZ :NH3+ -154:sc= -0.485 (180deg=-2.04!) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 ASN : amide:sc= -0.163 K(o=-0.16,f=-1.2) USER MOD Single : A 69 THR OG1 : rot -56:sc= -0.736! USER MOD Single : A 71 MET CE :methyl 140:sc= -3.68! (180deg=-6.14!) USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 78 ASN : amide:sc= -7.25! C(o=-7.2!,f=-18!) USER MOD Single : A 79 HIS :FLIP no HD1:sc= -12.7! C(o=-15!,f=-13!) USER MOD Single : A 80 THR OG1 : rot 170:sc= -2.48! USER MOD Single : A 83 HIS : no HE2:sc= -4.86! C(o=-4.9!,f=-6!) USER MOD Single : A 84 CYS SG : rot -11:sc= 0.0402 USER MOD ----------------------------------------------------------------- ATOM 123 N CYS A 10 -1.807 6.452 0.617 1.00 0.00 N ATOM 124 CA CYS A 10 -1.237 5.135 0.357 1.00 0.00 C ATOM 125 C CYS A 10 -0.603 5.078 -1.029 1.00 0.00 C ATOM 126 O CYS A 10 -1.283 4.829 -2.023 1.00 0.00 O ATOM 127 CB CYS A 10 -2.316 4.059 0.479 1.00 0.00 C ATOM 128 SG CYS A 10 -1.782 2.405 -0.067 1.00 0.00 S ATOM 0 HA CYS A 10 -0.460 4.950 1.099 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.639 4.000 1.518 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.183 4.361 -0.108 1.00 0.00 H new ATOM 133 N THR A 11 0.705 5.310 -1.085 1.00 0.00 N ATOM 134 CA THR A 11 1.432 5.284 -2.348 1.00 0.00 C ATOM 135 C THR A 11 2.786 4.611 -2.167 1.00 0.00 C ATOM 136 O THR A 11 2.919 3.679 -1.377 1.00 0.00 O ATOM 137 CB THR A 11 1.611 6.706 -2.884 1.00 0.00 C ATOM 138 OG1 THR A 11 2.509 6.726 -3.980 1.00 0.00 O ATOM 139 CG2 THR A 11 2.132 7.678 -1.844 1.00 0.00 C ATOM 0 H THR A 11 1.282 5.518 -0.270 1.00 0.00 H new ATOM 0 HA THR A 11 0.854 4.709 -3.071 1.00 0.00 H new ATOM 0 HB THR A 11 0.614 7.024 -3.189 1.00 0.00 H new ATOM 0 HG1 THR A 11 2.606 7.645 -4.307 1.00 0.00 H new ATOM 0 HG21 THR A 11 2.236 8.667 -2.290 1.00 0.00 H new ATOM 0 HG22 THR A 11 1.432 7.728 -1.010 1.00 0.00 H new ATOM 0 HG23 THR A 11 3.103 7.339 -1.483 1.00 0.00 H new ATOM 147 N LEU A 12 3.789 5.084 -2.900 1.00 0.00 N ATOM 148 CA LEU A 12 5.125 4.517 -2.808 1.00 0.00 C ATOM 149 C LEU A 12 6.135 5.558 -2.362 1.00 0.00 C ATOM 150 O LEU A 12 6.085 6.713 -2.783 1.00 0.00 O ATOM 151 CB LEU A 12 5.553 3.931 -4.150 1.00 0.00 C ATOM 152 CG LEU A 12 5.114 2.490 -4.391 1.00 0.00 C ATOM 153 CD1 LEU A 12 3.720 2.260 -3.834 1.00 0.00 C ATOM 154 CD2 LEU A 12 5.167 2.172 -5.873 1.00 0.00 C ATOM 0 H LEU A 12 3.700 5.856 -3.561 1.00 0.00 H new ATOM 0 HA LEU A 12 5.093 3.722 -2.063 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.151 4.556 -4.948 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.639 3.981 -4.222 1.00 0.00 H new ATOM 0 HG LEU A 12 5.798 1.819 -3.871 1.00 0.00 H new ATOM 0 HD11 LEU A 12 3.422 1.227 -4.014 1.00 0.00 H new ATOM 0 HD12 LEU A 12 3.720 2.456 -2.762 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.016 2.932 -4.326 1.00 0.00 H new ATOM 0 HD21 LEU A 12 4.852 1.141 -6.035 1.00 0.00 H new ATOM 0 HD22 LEU A 12 4.501 2.845 -6.413 1.00 0.00 H new ATOM 0 HD23 LEU A 12 6.186 2.301 -6.237 1.00 0.00 H new ATOM 166 N GLN A 13 7.060 5.133 -1.516 1.00 0.00 N ATOM 167 CA GLN A 13 8.098 6.019 -1.019 1.00 0.00 C ATOM 168 C GLN A 13 9.348 5.852 -1.836 1.00 0.00 C ATOM 169 O GLN A 13 10.458 5.783 -1.311 1.00 0.00 O ATOM 170 CB GLN A 13 8.395 5.723 0.427 1.00 0.00 C ATOM 171 CG GLN A 13 7.169 5.802 1.308 1.00 0.00 C ATOM 172 CD GLN A 13 7.320 6.803 2.436 1.00 0.00 C ATOM 173 OE1 GLN A 13 7.524 6.428 3.590 1.00 0.00 O ATOM 174 NE2 GLN A 13 7.216 8.087 2.106 1.00 0.00 N ATOM 0 H GLN A 13 7.112 4.179 -1.159 1.00 0.00 H new ATOM 0 HA GLN A 13 7.746 7.047 -1.102 1.00 0.00 H new ATOM 0 HB2 GLN A 13 8.830 4.727 0.507 1.00 0.00 H new ATOM 0 HB3 GLN A 13 9.143 6.427 0.790 1.00 0.00 H new ATOM 0 HG2 GLN A 13 6.307 6.075 0.699 1.00 0.00 H new ATOM 0 HG3 GLN A 13 6.964 4.817 1.727 1.00 0.00 H new ATOM 0 HE21 GLN A 13 7.046 8.352 1.136 1.00 0.00 H new ATOM 0 HE22 GLN A 13 7.306 8.807 2.823 1.00 0.00 H new ATOM 183 N GLU A 14 9.123 5.757 -3.122 1.00 0.00 N ATOM 184 CA GLU A 14 10.186 5.557 -4.101 1.00 0.00 C ATOM 185 C GLU A 14 11.542 5.548 -3.439 1.00 0.00 C ATOM 186 O GLU A 14 11.943 6.497 -2.768 1.00 0.00 O ATOM 187 CB GLU A 14 10.166 6.607 -5.197 1.00 0.00 C ATOM 188 CG GLU A 14 11.203 6.351 -6.281 1.00 0.00 C ATOM 189 CD GLU A 14 11.720 7.632 -6.903 1.00 0.00 C ATOM 190 OE1 GLU A 14 11.475 8.712 -6.326 1.00 0.00 O ATOM 191 OE2 GLU A 14 12.372 7.555 -7.966 1.00 0.00 O ATOM 0 H GLU A 14 8.191 5.816 -3.533 1.00 0.00 H new ATOM 0 HA GLU A 14 10.001 4.585 -4.559 1.00 0.00 H new ATOM 0 HB2 GLU A 14 9.174 6.634 -5.649 1.00 0.00 H new ATOM 0 HB3 GLU A 14 10.343 7.588 -4.757 1.00 0.00 H new ATOM 0 HG2 GLU A 14 12.038 5.794 -5.856 1.00 0.00 H new ATOM 0 HG3 GLU A 14 10.765 5.725 -7.058 1.00 0.00 H new ATOM 198 N ASN A 15 12.221 4.448 -3.629 1.00 0.00 N ATOM 199 CA ASN A 15 13.530 4.235 -3.051 1.00 0.00 C ATOM 200 C ASN A 15 14.640 4.931 -3.817 1.00 0.00 C ATOM 201 O ASN A 15 15.068 4.467 -4.874 1.00 0.00 O ATOM 202 CB ASN A 15 13.831 2.748 -2.972 1.00 0.00 C ATOM 203 CG ASN A 15 14.159 2.308 -1.566 1.00 0.00 C ATOM 204 OD1 ASN A 15 15.243 2.577 -1.050 1.00 0.00 O ATOM 205 ND2 ASN A 15 13.219 1.625 -0.940 1.00 0.00 N ATOM 0 H ASN A 15 11.883 3.667 -4.192 1.00 0.00 H new ATOM 0 HA ASN A 15 13.501 4.672 -2.053 1.00 0.00 H new ATOM 0 HB2 ASN A 15 12.972 2.185 -3.336 1.00 0.00 H new ATOM 0 HB3 ASN A 15 14.668 2.513 -3.629 1.00 0.00 H new ATOM 0 HD21 ASN A 15 13.376 1.296 0.013 1.00 0.00 H new ATOM 0 HD22 ASN A 15 12.335 1.426 -1.409 1.00 0.00 H new ATOM 212 N PRO A 16 15.174 6.021 -3.251 1.00 0.00 N ATOM 213 CA PRO A 16 16.290 6.731 -3.837 1.00 0.00 C ATOM 214 C PRO A 16 17.576 6.043 -3.419 1.00 0.00 C ATOM 215 O PRO A 16 18.685 6.490 -3.713 1.00 0.00 O ATOM 216 CB PRO A 16 16.174 8.124 -3.229 1.00 0.00 C ATOM 217 CG PRO A 16 15.539 7.911 -1.892 1.00 0.00 C ATOM 218 CD PRO A 16 14.783 6.600 -1.955 1.00 0.00 C ATOM 0 HA PRO A 16 16.290 6.762 -4.927 1.00 0.00 H new ATOM 0 HB2 PRO A 16 17.152 8.595 -3.131 1.00 0.00 H new ATOM 0 HB3 PRO A 16 15.567 8.778 -3.855 1.00 0.00 H new ATOM 0 HG2 PRO A 16 16.296 7.881 -1.108 1.00 0.00 H new ATOM 0 HG3 PRO A 16 14.864 8.733 -1.652 1.00 0.00 H new ATOM 0 HD2 PRO A 16 15.053 5.944 -1.128 1.00 0.00 H new ATOM 0 HD3 PRO A 16 13.706 6.758 -1.898 1.00 0.00 H new ATOM 226 N PHE A 17 17.374 4.927 -2.725 1.00 0.00 N ATOM 227 CA PHE A 17 18.442 4.084 -2.221 1.00 0.00 C ATOM 228 C PHE A 17 18.767 3.004 -3.240 1.00 0.00 C ATOM 229 O PHE A 17 19.883 2.919 -3.755 1.00 0.00 O ATOM 230 CB PHE A 17 17.988 3.426 -0.915 1.00 0.00 C ATOM 231 CG PHE A 17 19.114 2.863 -0.103 1.00 0.00 C ATOM 232 CD1 PHE A 17 19.913 1.854 -0.613 1.00 0.00 C ATOM 233 CD2 PHE A 17 19.375 3.345 1.168 1.00 0.00 C ATOM 234 CE1 PHE A 17 20.954 1.334 0.131 1.00 0.00 C ATOM 235 CE2 PHE A 17 20.414 2.829 1.919 1.00 0.00 C ATOM 236 CZ PHE A 17 21.205 1.822 1.399 1.00 0.00 C ATOM 0 H PHE A 17 16.443 4.580 -2.495 1.00 0.00 H new ATOM 0 HA PHE A 17 19.330 4.690 -2.042 1.00 0.00 H new ATOM 0 HB2 PHE A 17 17.451 4.161 -0.315 1.00 0.00 H new ATOM 0 HB3 PHE A 17 17.283 2.627 -1.146 1.00 0.00 H new ATOM 0 HD1 PHE A 17 19.720 1.469 -1.604 1.00 0.00 H new ATOM 0 HD2 PHE A 17 18.760 4.133 1.577 1.00 0.00 H new ATOM 0 HE1 PHE A 17 21.571 0.547 -0.278 1.00 0.00 H new ATOM 0 HE2 PHE A 17 20.607 3.212 2.910 1.00 0.00 H new ATOM 0 HZ PHE A 17 22.018 1.417 1.983 1.00 0.00 H new ATOM 246 N PHE A 18 17.761 2.187 -3.525 1.00 0.00 N ATOM 247 CA PHE A 18 17.886 1.103 -4.482 1.00 0.00 C ATOM 248 C PHE A 18 17.820 1.645 -5.907 1.00 0.00 C ATOM 249 O PHE A 18 18.193 0.965 -6.863 1.00 0.00 O ATOM 250 CB PHE A 18 16.764 0.091 -4.251 1.00 0.00 C ATOM 251 CG PHE A 18 16.598 -0.303 -2.812 1.00 0.00 C ATOM 252 CD1 PHE A 18 17.649 -0.867 -2.117 1.00 0.00 C ATOM 253 CD2 PHE A 18 15.391 -0.107 -2.157 1.00 0.00 C ATOM 254 CE1 PHE A 18 17.507 -1.233 -0.792 1.00 0.00 C ATOM 255 CE2 PHE A 18 15.242 -0.470 -0.831 1.00 0.00 C ATOM 256 CZ PHE A 18 16.301 -1.034 -0.148 1.00 0.00 C ATOM 0 H PHE A 18 16.838 2.260 -3.098 1.00 0.00 H new ATOM 0 HA PHE A 18 18.849 0.612 -4.344 1.00 0.00 H new ATOM 0 HB2 PHE A 18 15.826 0.511 -4.615 1.00 0.00 H new ATOM 0 HB3 PHE A 18 16.964 -0.802 -4.843 1.00 0.00 H new ATOM 0 HD1 PHE A 18 18.594 -1.024 -2.615 1.00 0.00 H new ATOM 0 HD2 PHE A 18 14.560 0.333 -2.688 1.00 0.00 H new ATOM 0 HE1 PHE A 18 18.338 -1.674 -0.261 1.00 0.00 H new ATOM 0 HE2 PHE A 18 14.298 -0.312 -0.330 1.00 0.00 H new ATOM 0 HZ PHE A 18 16.187 -1.319 0.887 1.00 0.00 H new ATOM 266 N SER A 19 17.337 2.877 -6.034 1.00 0.00 N ATOM 267 CA SER A 19 17.210 3.528 -7.324 1.00 0.00 C ATOM 268 C SER A 19 18.473 3.352 -8.151 1.00 0.00 C ATOM 269 O SER A 19 19.562 3.757 -7.747 1.00 0.00 O ATOM 270 CB SER A 19 16.908 5.017 -7.142 1.00 0.00 C ATOM 271 OG SER A 19 15.514 5.245 -7.032 1.00 0.00 O ATOM 0 H SER A 19 17.025 3.446 -5.247 1.00 0.00 H new ATOM 0 HA SER A 19 16.383 3.059 -7.857 1.00 0.00 H new ATOM 0 HB2 SER A 19 17.412 5.387 -6.249 1.00 0.00 H new ATOM 0 HB3 SER A 19 17.306 5.578 -7.988 1.00 0.00 H new ATOM 0 HG SER A 19 15.122 4.585 -6.423 1.00 0.00 H new ATOM 277 N GLN A 20 18.308 2.752 -9.315 1.00 0.00 N ATOM 278 CA GLN A 20 19.425 2.521 -10.224 1.00 0.00 C ATOM 279 C GLN A 20 19.236 3.311 -11.511 1.00 0.00 C ATOM 280 O GLN A 20 18.159 3.850 -11.765 1.00 0.00 O ATOM 281 CB GLN A 20 19.568 1.031 -10.548 1.00 0.00 C ATOM 282 CG GLN A 20 18.320 0.211 -10.260 1.00 0.00 C ATOM 283 CD GLN A 20 18.038 -0.815 -11.341 1.00 0.00 C ATOM 284 OE1 GLN A 20 17.661 -0.466 -12.460 1.00 0.00 O ATOM 285 NE2 GLN A 20 18.219 -2.089 -11.011 1.00 0.00 N ATOM 0 H GLN A 20 17.409 2.413 -9.658 1.00 0.00 H new ATOM 0 HA GLN A 20 20.335 2.859 -9.728 1.00 0.00 H new ATOM 0 HB2 GLN A 20 19.826 0.922 -11.601 1.00 0.00 H new ATOM 0 HB3 GLN A 20 20.399 0.623 -9.972 1.00 0.00 H new ATOM 0 HG2 GLN A 20 18.436 -0.297 -9.303 1.00 0.00 H new ATOM 0 HG3 GLN A 20 17.464 0.879 -10.165 1.00 0.00 H new ATOM 0 HE21 GLN A 20 18.533 -2.333 -10.072 1.00 0.00 H new ATOM 0 HE22 GLN A 20 18.044 -2.823 -11.697 1.00 0.00 H new ATOM 294 N PRO A 21 20.286 3.390 -12.339 1.00 0.00 N ATOM 295 CA PRO A 21 20.237 4.118 -13.611 1.00 0.00 C ATOM 296 C PRO A 21 19.065 3.680 -14.483 1.00 0.00 C ATOM 297 O PRO A 21 19.252 3.009 -15.498 1.00 0.00 O ATOM 298 CB PRO A 21 21.566 3.756 -14.279 1.00 0.00 C ATOM 299 CG PRO A 21 22.474 3.410 -13.150 1.00 0.00 C ATOM 300 CD PRO A 21 21.604 2.775 -12.101 1.00 0.00 C ATOM 0 HA PRO A 21 20.097 5.189 -13.463 1.00 0.00 H new ATOM 0 HB2 PRO A 21 21.449 2.917 -14.965 1.00 0.00 H new ATOM 0 HB3 PRO A 21 21.957 4.591 -14.861 1.00 0.00 H new ATOM 0 HG2 PRO A 21 23.257 2.725 -13.475 1.00 0.00 H new ATOM 0 HG3 PRO A 21 22.969 4.299 -12.761 1.00 0.00 H new ATOM 0 HD2 PRO A 21 21.568 1.691 -12.210 1.00 0.00 H new ATOM 0 HD3 PRO A 21 21.969 2.982 -11.095 1.00 0.00 H new ATOM 308 N GLY A 22 17.857 4.065 -14.081 1.00 0.00 N ATOM 309 CA GLY A 22 16.676 3.702 -14.839 1.00 0.00 C ATOM 310 C GLY A 22 15.643 2.963 -14.012 1.00 0.00 C ATOM 311 O GLY A 22 14.794 2.262 -14.564 1.00 0.00 O ATOM 0 H GLY A 22 17.677 4.621 -13.245 1.00 0.00 H new ATOM 0 HA2 GLY A 22 16.225 4.604 -15.251 1.00 0.00 H new ATOM 0 HA3 GLY A 22 16.971 3.079 -15.683 1.00 0.00 H new ATOM 315 N ALA A 23 15.706 3.103 -12.690 1.00 0.00 N ATOM 316 CA ALA A 23 14.755 2.419 -11.824 1.00 0.00 C ATOM 317 C ALA A 23 14.656 3.069 -10.456 1.00 0.00 C ATOM 318 O ALA A 23 15.628 3.145 -9.706 1.00 0.00 O ATOM 319 CB ALA A 23 15.137 0.954 -11.699 1.00 0.00 C ATOM 0 H ALA A 23 16.395 3.675 -12.203 1.00 0.00 H new ATOM 0 HA ALA A 23 13.769 2.497 -12.281 1.00 0.00 H new ATOM 0 HB1 ALA A 23 14.423 0.446 -11.050 1.00 0.00 H new ATOM 0 HB2 ALA A 23 15.126 0.490 -12.685 1.00 0.00 H new ATOM 0 HB3 ALA A 23 16.137 0.874 -11.272 1.00 0.00 H new ATOM 325 N PRO A 24 13.457 3.566 -10.140 1.00 0.00 N ATOM 326 CA PRO A 24 13.149 4.242 -8.896 1.00 0.00 C ATOM 327 C PRO A 24 12.417 3.354 -7.903 1.00 0.00 C ATOM 328 O PRO A 24 11.201 3.442 -7.739 1.00 0.00 O ATOM 329 CB PRO A 24 12.245 5.361 -9.399 1.00 0.00 C ATOM 330 CG PRO A 24 11.543 4.793 -10.604 1.00 0.00 C ATOM 331 CD PRO A 24 12.276 3.538 -11.001 1.00 0.00 C ATOM 0 HA PRO A 24 14.033 4.566 -8.347 1.00 0.00 H new ATOM 0 HB2 PRO A 24 11.530 5.663 -8.634 1.00 0.00 H new ATOM 0 HB3 PRO A 24 12.824 6.246 -9.662 1.00 0.00 H new ATOM 0 HG2 PRO A 24 10.501 4.572 -10.373 1.00 0.00 H new ATOM 0 HG3 PRO A 24 11.542 5.513 -11.423 1.00 0.00 H new ATOM 0 HD2 PRO A 24 11.673 2.646 -10.831 1.00 0.00 H new ATOM 0 HD3 PRO A 24 12.545 3.544 -12.057 1.00 0.00 H new ATOM 339 N ILE A 25 13.183 2.502 -7.248 1.00 0.00 N ATOM 340 CA ILE A 25 12.669 1.578 -6.263 1.00 0.00 C ATOM 341 C ILE A 25 11.668 2.212 -5.319 1.00 0.00 C ATOM 342 O ILE A 25 11.340 3.389 -5.456 1.00 0.00 O ATOM 343 CB ILE A 25 13.818 0.995 -5.466 1.00 0.00 C ATOM 344 CG1 ILE A 25 14.731 0.255 -6.415 1.00 0.00 C ATOM 345 CG2 ILE A 25 13.266 0.057 -4.427 1.00 0.00 C ATOM 346 CD1 ILE A 25 13.959 -0.308 -7.570 1.00 0.00 C ATOM 0 H ILE A 25 14.191 2.434 -7.389 1.00 0.00 H new ATOM 0 HA ILE A 25 12.141 0.795 -6.807 1.00 0.00 H new ATOM 0 HB ILE A 25 14.381 1.782 -4.965 1.00 0.00 H new ATOM 0 HG12 ILE A 25 15.504 0.930 -6.783 1.00 0.00 H new ATOM 0 HG13 ILE A 25 15.238 -0.551 -5.884 1.00 0.00 H new ATOM 0 HG21 ILE A 25 14.086 -0.368 -3.848 1.00 0.00 H new ATOM 0 HG22 ILE A 25 12.597 0.603 -3.762 1.00 0.00 H new ATOM 0 HG23 ILE A 25 12.714 -0.745 -4.917 1.00 0.00 H new ATOM 0 HD11 ILE A 25 14.638 -0.836 -8.239 1.00 0.00 H new ATOM 0 HD12 ILE A 25 13.203 -1.001 -7.199 1.00 0.00 H new ATOM 0 HD13 ILE A 25 13.473 0.503 -8.113 1.00 0.00 H new ATOM 358 N LEU A 26 11.126 1.407 -4.393 1.00 0.00 N ATOM 359 CA LEU A 26 10.100 1.903 -3.482 1.00 0.00 C ATOM 360 C LEU A 26 9.926 1.101 -2.219 1.00 0.00 C ATOM 361 O LEU A 26 10.757 0.283 -1.832 1.00 0.00 O ATOM 362 CB LEU A 26 8.789 1.873 -4.219 1.00 0.00 C ATOM 363 CG LEU A 26 8.988 1.994 -5.702 1.00 0.00 C ATOM 364 CD1 LEU A 26 8.345 0.843 -6.440 1.00 0.00 C ATOM 365 CD2 LEU A 26 8.502 3.338 -6.217 1.00 0.00 C ATOM 0 H LEU A 26 11.379 0.428 -4.261 1.00 0.00 H new ATOM 0 HA LEU A 26 10.417 2.899 -3.174 1.00 0.00 H new ATOM 0 HB2 LEU A 26 8.266 0.943 -3.996 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.155 2.687 -3.868 1.00 0.00 H new ATOM 0 HG LEU A 26 10.059 1.942 -5.898 1.00 0.00 H new ATOM 0 HD11 LEU A 26 8.508 0.961 -7.511 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.788 -0.096 -6.107 1.00 0.00 H new ATOM 0 HD13 LEU A 26 7.275 0.832 -6.235 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.660 3.394 -7.294 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.439 3.448 -6.000 1.00 0.00 H new ATOM 0 HD23 LEU A 26 9.057 4.138 -5.727 1.00 0.00 H new ATOM 377 N GLN A 27 8.787 1.368 -1.604 1.00 0.00 N ATOM 378 CA GLN A 27 8.388 0.702 -0.369 1.00 0.00 C ATOM 379 C GLN A 27 7.080 1.270 0.189 1.00 0.00 C ATOM 380 O GLN A 27 6.986 1.609 1.367 1.00 0.00 O ATOM 381 CB GLN A 27 9.503 0.807 0.670 1.00 0.00 C ATOM 382 CG GLN A 27 9.128 0.247 2.034 1.00 0.00 C ATOM 383 CD GLN A 27 9.397 1.224 3.164 1.00 0.00 C ATOM 384 OE1 GLN A 27 8.972 2.378 3.118 1.00 0.00 O ATOM 385 NE2 GLN A 27 10.106 0.763 4.188 1.00 0.00 N ATOM 0 H GLN A 27 8.111 2.052 -1.944 1.00 0.00 H new ATOM 0 HA GLN A 27 8.213 -0.349 -0.601 1.00 0.00 H new ATOM 0 HB2 GLN A 27 10.382 0.279 0.300 1.00 0.00 H new ATOM 0 HB3 GLN A 27 9.784 1.854 0.783 1.00 0.00 H new ATOM 0 HG2 GLN A 27 8.071 -0.020 2.034 1.00 0.00 H new ATOM 0 HG3 GLN A 27 9.689 -0.671 2.212 1.00 0.00 H new ATOM 0 HE21 GLN A 27 10.439 -0.201 4.185 1.00 0.00 H new ATOM 0 HE22 GLN A 27 10.318 1.373 4.978 1.00 0.00 H new ATOM 394 N CYS A 28 6.075 1.344 -0.677 1.00 0.00 N ATOM 395 CA CYS A 28 4.741 1.838 -0.322 1.00 0.00 C ATOM 396 C CYS A 28 4.738 2.766 0.893 1.00 0.00 C ATOM 397 O CYS A 28 5.055 2.353 2.008 1.00 0.00 O ATOM 398 CB CYS A 28 3.794 0.666 -0.060 1.00 0.00 C ATOM 399 SG CYS A 28 2.060 0.996 -0.517 1.00 0.00 S ATOM 0 H CYS A 28 6.160 1.062 -1.654 1.00 0.00 H new ATOM 0 HA CYS A 28 4.400 2.423 -1.176 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.146 -0.203 -0.615 1.00 0.00 H new ATOM 0 HB3 CYS A 28 3.837 0.407 0.998 1.00 0.00 H new ATOM 404 N MET A 29 4.336 4.017 0.671 1.00 0.00 N ATOM 405 CA MET A 29 4.251 4.997 1.750 1.00 0.00 C ATOM 406 C MET A 29 3.189 4.575 2.760 1.00 0.00 C ATOM 407 O MET A 29 3.505 4.182 3.883 1.00 0.00 O ATOM 408 CB MET A 29 3.910 6.380 1.191 1.00 0.00 C ATOM 409 CG MET A 29 3.366 7.343 2.235 1.00 0.00 C ATOM 410 SD MET A 29 4.347 7.359 3.748 1.00 0.00 S ATOM 411 CE MET A 29 3.208 8.156 4.876 1.00 0.00 C ATOM 0 H MET A 29 4.065 4.374 -0.245 1.00 0.00 H new ATOM 0 HA MET A 29 5.220 5.047 2.247 1.00 0.00 H new ATOM 0 HB2 MET A 29 4.805 6.812 0.742 1.00 0.00 H new ATOM 0 HB3 MET A 29 3.175 6.269 0.394 1.00 0.00 H new ATOM 0 HG2 MET A 29 3.337 8.349 1.815 1.00 0.00 H new ATOM 0 HG3 MET A 29 2.339 7.069 2.476 1.00 0.00 H new ATOM 0 HE1 MET A 29 3.670 8.240 5.860 1.00 0.00 H new ATOM 0 HE2 MET A 29 2.963 9.151 4.503 1.00 0.00 H new ATOM 0 HE3 MET A 29 2.297 7.563 4.952 1.00 0.00 H new ATOM 874 N CYS A 59 -3.850 -1.993 5.485 1.00 0.00 N ATOM 875 CA CYS A 59 -2.434 -1.959 5.134 1.00 0.00 C ATOM 876 C CYS A 59 -2.223 -2.111 3.631 1.00 0.00 C ATOM 877 O CYS A 59 -2.898 -2.901 2.971 1.00 0.00 O ATOM 878 CB CYS A 59 -1.675 -3.055 5.887 1.00 0.00 C ATOM 879 SG CYS A 59 -2.227 -4.750 5.508 1.00 0.00 S ATOM 0 HA CYS A 59 -2.043 -0.985 5.428 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -0.614 -2.971 5.654 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -1.780 -2.883 6.958 1.00 0.00 H new ATOM 0 HG CYS A 59 -2.750 -4.780 4.318 1.00 0.00 H new ATOM 884 N CYS A 60 -1.273 -1.345 3.102 1.00 0.00 N ATOM 885 CA CYS A 60 -0.955 -1.381 1.679 1.00 0.00 C ATOM 886 C CYS A 60 0.110 -2.434 1.389 1.00 0.00 C ATOM 887 O CYS A 60 1.116 -2.524 2.093 1.00 0.00 O ATOM 888 CB CYS A 60 -0.466 -0.009 1.210 1.00 0.00 C ATOM 889 SG CYS A 60 -1.569 1.368 1.664 1.00 0.00 S ATOM 0 H CYS A 60 -0.708 -0.689 3.641 1.00 0.00 H new ATOM 0 HA CYS A 60 -1.863 -1.643 1.135 1.00 0.00 H new ATOM 0 HB2 CYS A 60 0.522 0.177 1.632 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -0.352 -0.027 0.126 1.00 0.00 H new ATOM 894 N VAL A 61 -0.116 -3.224 0.347 1.00 0.00 N ATOM 895 CA VAL A 61 0.825 -4.266 -0.039 1.00 0.00 C ATOM 896 C VAL A 61 1.028 -4.274 -1.550 1.00 0.00 C ATOM 897 O VAL A 61 0.685 -5.241 -2.227 1.00 0.00 O ATOM 898 CB VAL A 61 0.348 -5.657 0.419 1.00 0.00 C ATOM 899 CG1 VAL A 61 0.549 -5.823 1.918 1.00 0.00 C ATOM 900 CG2 VAL A 61 -1.111 -5.872 0.042 1.00 0.00 C ATOM 0 H VAL A 61 -0.944 -3.162 -0.246 1.00 0.00 H new ATOM 0 HA VAL A 61 1.771 -4.044 0.454 1.00 0.00 H new ATOM 0 HB VAL A 61 0.946 -6.413 -0.090 1.00 0.00 H new ATOM 0 HG11 VAL A 61 0.206 -6.812 2.224 1.00 0.00 H new ATOM 0 HG12 VAL A 61 1.607 -5.715 2.157 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -0.022 -5.061 2.448 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -1.431 -6.860 0.373 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -1.727 -5.111 0.522 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -1.222 -5.799 -1.040 1.00 0.00 H new ATOM 910 N ALA A 62 1.585 -3.179 -2.063 1.00 0.00 N ATOM 911 CA ALA A 62 1.841 -3.026 -3.493 1.00 0.00 C ATOM 912 C ALA A 62 0.951 -3.930 -4.341 1.00 0.00 C ATOM 913 O ALA A 62 1.171 -5.138 -4.422 1.00 0.00 O ATOM 914 CB ALA A 62 3.302 -3.297 -3.806 1.00 0.00 C ATOM 0 H ALA A 62 1.870 -2.376 -1.502 1.00 0.00 H new ATOM 0 HA ALA A 62 1.601 -1.994 -3.749 1.00 0.00 H new ATOM 0 HB1 ALA A 62 3.473 -3.178 -4.876 1.00 0.00 H new ATOM 0 HB2 ALA A 62 3.928 -2.593 -3.258 1.00 0.00 H new ATOM 0 HB3 ALA A 62 3.555 -4.315 -3.509 1.00 0.00 H new ATOM 920 N LYS A 63 -0.032 -3.328 -5.000 1.00 0.00 N ATOM 921 CA LYS A 63 -0.931 -4.063 -5.867 1.00 0.00 C ATOM 922 C LYS A 63 -0.118 -4.803 -6.910 1.00 0.00 C ATOM 923 O LYS A 63 -0.429 -5.933 -7.287 1.00 0.00 O ATOM 924 CB LYS A 63 -1.897 -3.102 -6.554 1.00 0.00 C ATOM 925 CG LYS A 63 -3.112 -3.789 -7.147 1.00 0.00 C ATOM 926 CD LYS A 63 -3.964 -2.822 -7.953 1.00 0.00 C ATOM 927 CE LYS A 63 -5.444 -2.997 -7.651 1.00 0.00 C ATOM 928 NZ LYS A 63 -5.767 -4.390 -7.237 1.00 0.00 N ATOM 0 H LYS A 63 -0.223 -2.328 -4.947 1.00 0.00 H new ATOM 0 HA LYS A 63 -1.506 -4.775 -5.274 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -2.228 -2.354 -5.833 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -1.368 -2.570 -7.345 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -2.790 -4.611 -7.786 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -3.712 -4.223 -6.347 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -3.665 -1.798 -7.729 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -3.788 -2.980 -9.017 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -5.737 -2.306 -6.860 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -6.028 -2.736 -8.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -6.761 -4.597 -7.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -5.151 -5.055 -7.747 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -5.614 -4.492 -6.213 1.00 0.00 H new ATOM 942 N SER A 64 0.942 -4.146 -7.355 1.00 0.00 N ATOM 943 CA SER A 64 1.839 -4.713 -8.343 1.00 0.00 C ATOM 944 C SER A 64 3.268 -4.277 -8.053 1.00 0.00 C ATOM 945 O SER A 64 3.581 -3.088 -8.080 1.00 0.00 O ATOM 946 CB SER A 64 1.426 -4.287 -9.753 1.00 0.00 C ATOM 947 OG SER A 64 0.209 -4.903 -10.135 1.00 0.00 O ATOM 0 H SER A 64 1.201 -3.210 -7.042 1.00 0.00 H new ATOM 0 HA SER A 64 1.782 -5.800 -8.286 1.00 0.00 H new ATOM 0 HB2 SER A 64 1.317 -3.203 -9.792 1.00 0.00 H new ATOM 0 HB3 SER A 64 2.210 -4.554 -10.461 1.00 0.00 H new ATOM 0 HG SER A 64 -0.035 -4.614 -11.039 1.00 0.00 H new ATOM 953 N TYR A 65 4.122 -5.244 -7.751 1.00 0.00 N ATOM 954 CA TYR A 65 5.516 -4.966 -7.427 1.00 0.00 C ATOM 955 C TYR A 65 6.430 -5.206 -8.614 1.00 0.00 C ATOM 956 O TYR A 65 6.110 -5.988 -9.508 1.00 0.00 O ATOM 957 CB TYR A 65 5.972 -5.876 -6.289 1.00 0.00 C ATOM 958 CG TYR A 65 5.641 -7.333 -6.518 1.00 0.00 C ATOM 959 CD1 TYR A 65 4.413 -7.857 -6.134 1.00 0.00 C ATOM 960 CD2 TYR A 65 6.557 -8.185 -7.122 1.00 0.00 C ATOM 961 CE1 TYR A 65 4.109 -9.189 -6.345 1.00 0.00 C ATOM 962 CE2 TYR A 65 6.261 -9.517 -7.337 1.00 0.00 C ATOM 963 CZ TYR A 65 5.036 -10.014 -6.946 1.00 0.00 C ATOM 964 OH TYR A 65 4.736 -11.340 -7.158 1.00 0.00 O ATOM 0 H TYR A 65 3.874 -6.233 -7.723 1.00 0.00 H new ATOM 0 HA TYR A 65 5.577 -3.916 -7.139 1.00 0.00 H new ATOM 0 HB2 TYR A 65 7.049 -5.772 -6.159 1.00 0.00 H new ATOM 0 HB3 TYR A 65 5.506 -5.546 -5.361 1.00 0.00 H new ATOM 0 HD1 TYR A 65 3.684 -7.214 -5.663 1.00 0.00 H new ATOM 0 HD2 TYR A 65 7.518 -7.799 -7.429 1.00 0.00 H new ATOM 0 HE1 TYR A 65 3.150 -9.582 -6.041 1.00 0.00 H new ATOM 0 HE2 TYR A 65 6.985 -10.165 -7.809 1.00 0.00 H new ATOM 0 HH TYR A 65 5.495 -11.782 -7.592 1.00 0.00 H new ATOM 974 N ASN A 66 7.603 -4.583 -8.584 1.00 0.00 N ATOM 975 CA ASN A 66 8.586 -4.801 -9.634 1.00 0.00 C ATOM 976 C ASN A 66 9.872 -5.198 -8.961 1.00 0.00 C ATOM 977 O ASN A 66 10.977 -4.997 -9.467 1.00 0.00 O ATOM 978 CB ASN A 66 8.778 -3.557 -10.500 1.00 0.00 C ATOM 979 CG ASN A 66 8.319 -3.762 -11.931 1.00 0.00 C ATOM 980 OD1 ASN A 66 7.223 -4.266 -12.178 1.00 0.00 O ATOM 981 ND2 ASN A 66 9.158 -3.371 -12.885 1.00 0.00 N ATOM 0 H ASN A 66 7.892 -3.932 -7.854 1.00 0.00 H new ATOM 0 HA ASN A 66 8.245 -5.586 -10.309 1.00 0.00 H new ATOM 0 HB2 ASN A 66 8.226 -2.726 -10.062 1.00 0.00 H new ATOM 0 HB3 ASN A 66 9.831 -3.277 -10.497 1.00 0.00 H new ATOM 0 HD21 ASN A 66 8.903 -3.484 -13.866 1.00 0.00 H new ATOM 0 HD22 ASN A 66 10.057 -2.958 -12.636 1.00 0.00 H new ATOM 988 N ARG A 67 9.666 -5.747 -7.784 1.00 0.00 N ATOM 989 CA ARG A 67 10.728 -6.200 -6.907 1.00 0.00 C ATOM 990 C ARG A 67 12.084 -6.120 -7.578 1.00 0.00 C ATOM 991 O ARG A 67 12.325 -6.731 -8.619 1.00 0.00 O ATOM 992 CB ARG A 67 10.451 -7.618 -6.436 1.00 0.00 C ATOM 993 CG ARG A 67 10.608 -7.805 -4.936 1.00 0.00 C ATOM 994 CD ARG A 67 11.478 -9.008 -4.614 1.00 0.00 C ATOM 995 NE ARG A 67 11.243 -10.117 -5.535 1.00 0.00 N ATOM 996 CZ ARG A 67 12.198 -10.695 -6.261 1.00 0.00 C ATOM 997 NH1 ARG A 67 13.451 -10.264 -6.186 1.00 0.00 N ATOM 998 NH2 ARG A 67 11.899 -11.706 -7.064 1.00 0.00 N ATOM 0 H ARG A 67 8.733 -5.895 -7.399 1.00 0.00 H new ATOM 0 HA ARG A 67 10.751 -5.535 -6.043 1.00 0.00 H new ATOM 0 HB2 ARG A 67 9.437 -7.895 -6.724 1.00 0.00 H new ATOM 0 HB3 ARG A 67 11.127 -8.301 -6.951 1.00 0.00 H new ATOM 0 HG2 ARG A 67 11.049 -6.908 -4.501 1.00 0.00 H new ATOM 0 HG3 ARG A 67 9.626 -7.932 -4.479 1.00 0.00 H new ATOM 0 HD2 ARG A 67 12.528 -8.718 -4.657 1.00 0.00 H new ATOM 0 HD3 ARG A 67 11.279 -9.336 -3.594 1.00 0.00 H new ATOM 0 HE ARG A 67 10.290 -10.470 -5.628 1.00 0.00 H new ATOM 0 HH11 ARG A 67 13.687 -9.486 -5.570 1.00 0.00 H new ATOM 0 HH12 ARG A 67 14.178 -10.711 -6.745 1.00 0.00 H new ATOM 0 HH21 ARG A 67 10.938 -12.041 -7.126 1.00 0.00 H new ATOM 0 HH22 ARG A 67 12.630 -12.149 -7.620 1.00 0.00 H new ATOM 1012 N VAL A 68 12.962 -5.363 -6.954 1.00 0.00 N ATOM 1013 CA VAL A 68 14.316 -5.179 -7.447 1.00 0.00 C ATOM 1014 C VAL A 68 15.310 -5.570 -6.375 1.00 0.00 C ATOM 1015 O VAL A 68 16.264 -4.841 -6.104 1.00 0.00 O ATOM 1016 CB VAL A 68 14.590 -3.718 -7.866 1.00 0.00 C ATOM 1017 CG1 VAL A 68 13.604 -3.250 -8.929 1.00 0.00 C ATOM 1018 CG2 VAL A 68 14.547 -2.800 -6.652 1.00 0.00 C ATOM 0 H VAL A 68 12.760 -4.857 -6.092 1.00 0.00 H new ATOM 0 HA VAL A 68 14.427 -5.814 -8.326 1.00 0.00 H new ATOM 0 HB VAL A 68 15.589 -3.676 -8.300 1.00 0.00 H new ATOM 0 HG11 VAL A 68 13.825 -2.218 -9.201 1.00 0.00 H new ATOM 0 HG12 VAL A 68 13.691 -3.885 -9.811 1.00 0.00 H new ATOM 0 HG13 VAL A 68 12.589 -3.312 -8.536 1.00 0.00 H new ATOM 0 HG21 VAL A 68 14.742 -1.774 -6.964 1.00 0.00 H new ATOM 0 HG22 VAL A 68 13.563 -2.857 -6.188 1.00 0.00 H new ATOM 0 HG23 VAL A 68 15.306 -3.111 -5.934 1.00 0.00 H new ATOM 1028 N THR A 69 15.070 -6.723 -5.760 1.00 0.00 N ATOM 1029 CA THR A 69 15.935 -7.216 -4.699 1.00 0.00 C ATOM 1030 C THR A 69 17.310 -6.582 -4.808 1.00 0.00 C ATOM 1031 O THR A 69 18.010 -6.747 -5.808 1.00 0.00 O ATOM 1032 CB THR A 69 16.061 -8.733 -4.746 1.00 0.00 C ATOM 1033 OG1 THR A 69 14.847 -9.352 -4.353 1.00 0.00 O ATOM 1034 CG2 THR A 69 17.161 -9.244 -3.843 1.00 0.00 C ATOM 0 H THR A 69 14.282 -7.333 -5.980 1.00 0.00 H new ATOM 0 HA THR A 69 15.483 -6.941 -3.746 1.00 0.00 H new ATOM 0 HB THR A 69 16.302 -8.986 -5.779 1.00 0.00 H new ATOM 0 HG1 THR A 69 14.588 -9.030 -3.464 1.00 0.00 H new ATOM 0 HG21 THR A 69 17.212 -10.331 -3.911 1.00 0.00 H new ATOM 0 HG22 THR A 69 18.114 -8.816 -4.153 1.00 0.00 H new ATOM 0 HG23 THR A 69 16.951 -8.954 -2.814 1.00 0.00 H new ATOM 1042 N VAL A 70 17.675 -5.837 -3.784 1.00 0.00 N ATOM 1043 CA VAL A 70 18.953 -5.145 -3.763 1.00 0.00 C ATOM 1044 C VAL A 70 19.777 -5.517 -2.545 1.00 0.00 C ATOM 1045 O VAL A 70 19.445 -6.440 -1.800 1.00 0.00 O ATOM 1046 CB VAL A 70 18.770 -3.612 -3.778 1.00 0.00 C ATOM 1047 CG1 VAL A 70 19.729 -2.965 -4.766 1.00 0.00 C ATOM 1048 CG2 VAL A 70 17.332 -3.232 -4.106 1.00 0.00 C ATOM 0 H VAL A 70 17.104 -5.693 -2.951 1.00 0.00 H new ATOM 0 HA VAL A 70 19.479 -5.459 -4.664 1.00 0.00 H new ATOM 0 HB VAL A 70 18.998 -3.240 -2.779 1.00 0.00 H new ATOM 0 HG11 VAL A 70 19.583 -1.885 -4.761 1.00 0.00 H new ATOM 0 HG12 VAL A 70 20.756 -3.194 -4.480 1.00 0.00 H new ATOM 0 HG13 VAL A 70 19.536 -3.352 -5.767 1.00 0.00 H new ATOM 0 HG21 VAL A 70 17.234 -2.146 -4.109 1.00 0.00 H new ATOM 0 HG22 VAL A 70 17.067 -3.623 -5.088 1.00 0.00 H new ATOM 0 HG23 VAL A 70 16.664 -3.654 -3.355 1.00 0.00 H new ATOM 1058 N MET A 71 20.858 -4.779 -2.364 1.00 0.00 N ATOM 1059 CA MET A 71 21.767 -4.993 -1.252 1.00 0.00 C ATOM 1060 C MET A 71 22.029 -6.470 -1.032 1.00 0.00 C ATOM 1061 O MET A 71 22.369 -7.203 -1.961 1.00 0.00 O ATOM 1062 CB MET A 71 21.211 -4.385 0.030 1.00 0.00 C ATOM 1063 CG MET A 71 20.850 -2.928 -0.101 1.00 0.00 C ATOM 1064 SD MET A 71 22.295 -1.847 -0.099 1.00 0.00 S ATOM 1065 CE MET A 71 22.972 -2.173 -1.725 1.00 0.00 C ATOM 0 H MET A 71 21.130 -4.015 -2.983 1.00 0.00 H new ATOM 0 HA MET A 71 22.706 -4.502 -1.505 1.00 0.00 H new ATOM 0 HB2 MET A 71 20.326 -4.944 0.333 1.00 0.00 H new ATOM 0 HB3 MET A 71 21.948 -4.498 0.825 1.00 0.00 H new ATOM 0 HG2 MET A 71 20.291 -2.778 -1.025 1.00 0.00 H new ATOM 0 HG3 MET A 71 20.190 -2.647 0.720 1.00 0.00 H new ATOM 0 HE1 MET A 71 23.328 -1.241 -2.165 1.00 0.00 H new ATOM 0 HE2 MET A 71 23.802 -2.874 -1.640 1.00 0.00 H new ATOM 0 HE3 MET A 71 22.199 -2.603 -2.362 1.00 0.00 H new ATOM 1075 N GLY A 72 21.871 -6.894 0.211 1.00 0.00 N ATOM 1076 CA GLY A 72 22.093 -8.272 0.556 1.00 0.00 C ATOM 1077 C GLY A 72 20.866 -9.134 0.339 1.00 0.00 C ATOM 1078 O GLY A 72 20.644 -10.104 1.064 1.00 0.00 O ATOM 0 H GLY A 72 21.590 -6.299 0.990 1.00 0.00 H new ATOM 0 HA2 GLY A 72 22.917 -8.663 -0.040 1.00 0.00 H new ATOM 0 HA3 GLY A 72 22.397 -8.336 1.601 1.00 0.00 H new ATOM 1082 N GLY A 73 20.066 -8.779 -0.660 1.00 0.00 N ATOM 1083 CA GLY A 73 18.865 -9.537 -0.952 1.00 0.00 C ATOM 1084 C GLY A 73 17.605 -8.816 -0.518 1.00 0.00 C ATOM 1085 O GLY A 73 16.572 -9.444 -0.287 1.00 0.00 O ATOM 0 H GLY A 73 20.228 -7.980 -1.273 1.00 0.00 H new ATOM 0 HA2 GLY A 73 18.816 -9.736 -2.023 1.00 0.00 H new ATOM 0 HA3 GLY A 73 18.918 -10.503 -0.451 1.00 0.00 H new ATOM 1089 N PHE A 74 17.686 -7.494 -0.412 1.00 0.00 N ATOM 1090 CA PHE A 74 16.538 -6.692 -0.009 1.00 0.00 C ATOM 1091 C PHE A 74 15.403 -6.857 -1.008 1.00 0.00 C ATOM 1092 O PHE A 74 15.527 -7.603 -1.977 1.00 0.00 O ATOM 1093 CB PHE A 74 16.931 -5.219 0.108 1.00 0.00 C ATOM 1094 CG PHE A 74 17.682 -4.905 1.370 1.00 0.00 C ATOM 1095 CD1 PHE A 74 18.686 -5.747 1.820 1.00 0.00 C ATOM 1096 CD2 PHE A 74 17.382 -3.771 2.108 1.00 0.00 C ATOM 1097 CE1 PHE A 74 19.379 -5.464 2.981 1.00 0.00 C ATOM 1098 CE2 PHE A 74 18.071 -3.482 3.270 1.00 0.00 C ATOM 1099 CZ PHE A 74 19.071 -4.330 3.708 1.00 0.00 C ATOM 0 H PHE A 74 18.533 -6.957 -0.599 1.00 0.00 H new ATOM 0 HA PHE A 74 16.198 -7.039 0.967 1.00 0.00 H new ATOM 0 HB2 PHE A 74 17.544 -4.944 -0.750 1.00 0.00 H new ATOM 0 HB3 PHE A 74 16.031 -4.605 0.066 1.00 0.00 H new ATOM 0 HD1 PHE A 74 18.930 -6.635 1.256 1.00 0.00 H new ATOM 0 HD2 PHE A 74 16.601 -3.106 1.771 1.00 0.00 H new ATOM 0 HE1 PHE A 74 20.160 -6.128 3.320 1.00 0.00 H new ATOM 0 HE2 PHE A 74 17.829 -2.594 3.836 1.00 0.00 H new ATOM 0 HZ PHE A 74 19.610 -4.107 4.617 1.00 0.00 H new ATOM 1109 N LYS A 75 14.293 -6.168 -0.766 1.00 0.00 N ATOM 1110 CA LYS A 75 13.142 -6.254 -1.657 1.00 0.00 C ATOM 1111 C LYS A 75 12.190 -5.076 -1.451 1.00 0.00 C ATOM 1112 O LYS A 75 11.704 -4.833 -0.347 1.00 0.00 O ATOM 1113 CB LYS A 75 12.393 -7.578 -1.453 1.00 0.00 C ATOM 1114 CG LYS A 75 12.972 -8.460 -0.356 1.00 0.00 C ATOM 1115 CD LYS A 75 13.345 -9.838 -0.880 1.00 0.00 C ATOM 1116 CE LYS A 75 13.351 -10.876 0.232 1.00 0.00 C ATOM 1117 NZ LYS A 75 13.982 -12.153 -0.204 1.00 0.00 N ATOM 0 H LYS A 75 14.166 -5.548 0.034 1.00 0.00 H new ATOM 0 HA LYS A 75 13.516 -6.216 -2.680 1.00 0.00 H new ATOM 0 HB2 LYS A 75 11.351 -7.361 -1.217 1.00 0.00 H new ATOM 0 HB3 LYS A 75 12.398 -8.134 -2.391 1.00 0.00 H new ATOM 0 HG2 LYS A 75 13.854 -7.981 0.068 1.00 0.00 H new ATOM 0 HG3 LYS A 75 12.246 -8.562 0.450 1.00 0.00 H new ATOM 0 HD2 LYS A 75 12.639 -10.137 -1.654 1.00 0.00 H new ATOM 0 HD3 LYS A 75 14.330 -9.797 -1.346 1.00 0.00 H new ATOM 0 HE2 LYS A 75 13.888 -10.481 1.094 1.00 0.00 H new ATOM 0 HE3 LYS A 75 12.328 -11.068 0.555 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 13.966 -12.834 0.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 13.454 -12.543 -1.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 14.966 -11.975 -0.488 1.00 0.00 H new ATOM 1131 N VAL A 76 11.929 -4.359 -2.537 1.00 0.00 N ATOM 1132 CA VAL A 76 11.030 -3.202 -2.524 1.00 0.00 C ATOM 1133 C VAL A 76 9.858 -3.474 -3.408 1.00 0.00 C ATOM 1134 O VAL A 76 9.170 -2.557 -3.860 1.00 0.00 O ATOM 1135 CB VAL A 76 11.745 -1.947 -3.068 1.00 0.00 C ATOM 1136 CG1 VAL A 76 12.683 -1.371 -2.015 1.00 0.00 C ATOM 1137 CG2 VAL A 76 12.515 -2.370 -4.315 1.00 0.00 C ATOM 0 H VAL A 76 12.332 -4.559 -3.452 1.00 0.00 H new ATOM 0 HA VAL A 76 10.715 -3.031 -1.495 1.00 0.00 H new ATOM 0 HB VAL A 76 11.025 -1.167 -3.316 1.00 0.00 H new ATOM 0 HG11 VAL A 76 13.179 -0.487 -2.415 1.00 0.00 H new ATOM 0 HG12 VAL A 76 12.111 -1.097 -1.129 1.00 0.00 H new ATOM 0 HG13 VAL A 76 13.431 -2.117 -1.747 1.00 0.00 H new ATOM 0 HG21 VAL A 76 13.036 -1.508 -4.731 1.00 0.00 H new ATOM 0 HG22 VAL A 76 13.240 -3.140 -4.051 1.00 0.00 H new ATOM 0 HG23 VAL A 76 11.820 -2.765 -5.055 1.00 0.00 H new ATOM 1147 N GLU A 77 9.670 -4.745 -3.683 1.00 0.00 N ATOM 1148 CA GLU A 77 8.608 -5.172 -4.576 1.00 0.00 C ATOM 1149 C GLU A 77 8.395 -4.054 -5.571 1.00 0.00 C ATOM 1150 O GLU A 77 7.274 -3.737 -5.961 1.00 0.00 O ATOM 1151 CB GLU A 77 7.326 -5.464 -3.795 1.00 0.00 C ATOM 1152 CG GLU A 77 6.839 -6.894 -3.939 1.00 0.00 C ATOM 1153 CD GLU A 77 7.312 -7.789 -2.811 1.00 0.00 C ATOM 1154 OE1 GLU A 77 8.540 -7.885 -2.604 1.00 0.00 O ATOM 1155 OE2 GLU A 77 6.455 -8.396 -2.136 1.00 0.00 O ATOM 0 H GLU A 77 10.236 -5.503 -3.303 1.00 0.00 H new ATOM 0 HA GLU A 77 8.879 -6.095 -5.088 1.00 0.00 H new ATOM 0 HB2 GLU A 77 7.497 -5.252 -2.740 1.00 0.00 H new ATOM 0 HB3 GLU A 77 6.542 -4.786 -4.133 1.00 0.00 H new ATOM 0 HG2 GLU A 77 5.749 -6.901 -3.971 1.00 0.00 H new ATOM 0 HG3 GLU A 77 7.188 -7.298 -4.889 1.00 0.00 H new ATOM 1162 N ASN A 78 9.525 -3.444 -5.921 1.00 0.00 N ATOM 1163 CA ASN A 78 9.583 -2.301 -6.810 1.00 0.00 C ATOM 1164 C ASN A 78 8.169 -1.864 -7.124 1.00 0.00 C ATOM 1165 O ASN A 78 7.724 -1.860 -8.272 1.00 0.00 O ATOM 1166 CB ASN A 78 10.349 -2.654 -8.071 1.00 0.00 C ATOM 1167 CG ASN A 78 10.787 -1.439 -8.844 1.00 0.00 C ATOM 1168 OD1 ASN A 78 11.973 -1.124 -8.920 1.00 0.00 O ATOM 1169 ND2 ASN A 78 9.825 -0.751 -9.428 1.00 0.00 N ATOM 0 H ASN A 78 10.441 -3.741 -5.584 1.00 0.00 H new ATOM 0 HA ASN A 78 10.112 -1.477 -6.331 1.00 0.00 H new ATOM 0 HB2 ASN A 78 11.225 -3.246 -7.805 1.00 0.00 H new ATOM 0 HB3 ASN A 78 9.723 -3.279 -8.708 1.00 0.00 H new ATOM 0 HD21 ASN A 78 10.051 0.082 -9.971 1.00 0.00 H new ATOM 0 HD22 ASN A 78 8.855 -1.052 -9.336 1.00 0.00 H new ATOM 1176 N HIS A 79 7.461 -1.565 -6.053 1.00 0.00 N ATOM 1177 CA HIS A 79 6.064 -1.193 -6.111 1.00 0.00 C ATOM 1178 C HIS A 79 5.691 -0.435 -7.359 1.00 0.00 C ATOM 1179 O HIS A 79 6.158 0.669 -7.629 1.00 0.00 O ATOM 1180 CB HIS A 79 5.662 -0.418 -4.863 1.00 0.00 C ATOM 1181 CG HIS A 79 5.860 -1.240 -3.651 1.00 0.00 C ATOM 1182 ND1 HIS A 79 6.400 -2.464 -3.563 1.00 0.00 N flip ATOM 1183 CD2 HIS A 79 5.511 -0.870 -2.377 1.00 0.00 C flip ATOM 1184 CE1 HIS A 79 6.398 -2.873 -2.232 1.00 0.00 C flip ATOM 1185 NE2 HIS A 79 5.852 -1.874 -1.558 1.00 0.00 N flip ATOM 0 H HIS A 79 7.845 -1.574 -5.108 1.00 0.00 H new ATOM 0 HA HIS A 79 5.502 -2.126 -6.150 1.00 0.00 H new ATOM 0 HB2 HIS A 79 6.253 0.495 -4.790 1.00 0.00 H new ATOM 0 HB3 HIS A 79 4.617 -0.116 -4.937 1.00 0.00 H new ATOM 0 HD2 HIS A 79 5.046 0.061 -2.087 1.00 0.00 H new ATOM 0 HE1 HIS A 79 6.765 -3.808 -1.834 1.00 0.00 H new ATOM 0 HE2 HIS A 79 5.709 -1.869 -0.548 1.00 0.00 H new ATOM 1193 N THR A 80 4.798 -1.055 -8.089 1.00 0.00 N ATOM 1194 CA THR A 80 4.262 -0.485 -9.311 1.00 0.00 C ATOM 1195 C THR A 80 2.849 0.004 -9.039 1.00 0.00 C ATOM 1196 O THR A 80 2.296 0.816 -9.780 1.00 0.00 O ATOM 1197 CB THR A 80 4.269 -1.521 -10.430 1.00 0.00 C ATOM 1198 OG1 THR A 80 3.008 -2.160 -10.535 1.00 0.00 O ATOM 1199 CG2 THR A 80 5.317 -2.591 -10.227 1.00 0.00 C ATOM 0 H THR A 80 4.418 -1.972 -7.856 1.00 0.00 H new ATOM 0 HA THR A 80 4.882 0.352 -9.632 1.00 0.00 H new ATOM 0 HB THR A 80 4.500 -0.970 -11.342 1.00 0.00 H new ATOM 0 HG1 THR A 80 2.982 -2.699 -11.353 1.00 0.00 H new ATOM 0 HG21 THR A 80 5.277 -3.301 -11.053 1.00 0.00 H new ATOM 0 HG22 THR A 80 6.305 -2.131 -10.192 1.00 0.00 H new ATOM 0 HG23 THR A 80 5.127 -3.114 -9.290 1.00 0.00 H new ATOM 1207 N ALA A 81 2.283 -0.504 -7.946 1.00 0.00 N ATOM 1208 CA ALA A 81 0.939 -0.139 -7.522 1.00 0.00 C ATOM 1209 C ALA A 81 0.718 -0.569 -6.075 1.00 0.00 C ATOM 1210 O ALA A 81 1.275 -1.573 -5.639 1.00 0.00 O ATOM 1211 CB ALA A 81 -0.094 -0.783 -8.434 1.00 0.00 C ATOM 0 H ALA A 81 2.744 -1.177 -7.334 1.00 0.00 H new ATOM 0 HA ALA A 81 0.827 0.943 -7.587 1.00 0.00 H new ATOM 0 HB1 ALA A 81 -1.095 -0.502 -8.106 1.00 0.00 H new ATOM 0 HB2 ALA A 81 0.061 -0.442 -9.458 1.00 0.00 H new ATOM 0 HB3 ALA A 81 0.010 -1.867 -8.393 1.00 0.00 H new ATOM 1217 N CYS A 82 -0.088 0.186 -5.333 1.00 0.00 N ATOM 1218 CA CYS A 82 -0.364 -0.146 -3.935 1.00 0.00 C ATOM 1219 C CYS A 82 -1.864 -0.214 -3.679 1.00 0.00 C ATOM 1220 O CYS A 82 -2.658 0.342 -4.439 1.00 0.00 O ATOM 1221 CB CYS A 82 0.289 0.867 -2.995 1.00 0.00 C ATOM 1222 SG CYS A 82 1.955 0.371 -2.444 1.00 0.00 S ATOM 0 H CYS A 82 -0.559 1.025 -5.671 1.00 0.00 H new ATOM 0 HA CYS A 82 0.065 -1.128 -3.735 1.00 0.00 H new ATOM 0 HB2 CYS A 82 0.353 1.831 -3.499 1.00 0.00 H new ATOM 0 HB3 CYS A 82 -0.349 1.005 -2.122 1.00 0.00 H new ATOM 1227 N HIS A 83 -2.251 -0.904 -2.611 1.00 0.00 N ATOM 1228 CA HIS A 83 -3.661 -1.044 -2.271 1.00 0.00 C ATOM 1229 C HIS A 83 -3.850 -1.357 -0.787 1.00 0.00 C ATOM 1230 O HIS A 83 -3.382 -2.385 -0.297 1.00 0.00 O ATOM 1231 CB HIS A 83 -4.298 -2.148 -3.120 1.00 0.00 C ATOM 1232 CG HIS A 83 -3.637 -3.484 -2.965 1.00 0.00 C ATOM 1233 ND1 HIS A 83 -4.342 -4.665 -2.853 1.00 0.00 N ATOM 1234 CD2 HIS A 83 -2.326 -3.825 -2.906 1.00 0.00 C ATOM 1235 CE1 HIS A 83 -3.495 -5.672 -2.730 1.00 0.00 C ATOM 1236 NE2 HIS A 83 -2.267 -5.188 -2.760 1.00 0.00 N ATOM 0 H HIS A 83 -1.611 -1.372 -1.969 1.00 0.00 H new ATOM 0 HA HIS A 83 -4.151 -0.093 -2.481 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -5.350 -2.240 -2.851 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -4.262 -1.854 -4.169 1.00 0.00 H new ATOM 0 HD1 HIS A 83 -5.359 -4.748 -2.864 1.00 0.00 H new ATOM 0 HD2 HIS A 83 -1.485 -3.150 -2.963 1.00 0.00 H new ATOM 0 HE1 HIS A 83 -3.762 -6.713 -2.623 1.00 0.00 H new ATOM 1245 N CYS A 84 -4.550 -0.472 -0.078 1.00 0.00 N ATOM 1246 CA CYS A 84 -4.812 -0.669 1.346 1.00 0.00 C ATOM 1247 C CYS A 84 -5.694 -1.895 1.550 1.00 0.00 C ATOM 1248 O CYS A 84 -6.390 -2.322 0.629 1.00 0.00 O ATOM 1249 CB CYS A 84 -5.504 0.559 1.945 1.00 0.00 C ATOM 1250 SG CYS A 84 -4.625 2.133 1.674 1.00 0.00 S ATOM 0 H CYS A 84 -4.944 0.385 -0.465 1.00 0.00 H new ATOM 0 HA CYS A 84 -3.857 -0.817 1.850 1.00 0.00 H new ATOM 0 HB2 CYS A 84 -6.505 0.639 1.520 1.00 0.00 H new ATOM 0 HB3 CYS A 84 -5.624 0.405 3.017 1.00 0.00 H new ATOM 0 HG CYS A 84 -3.434 1.891 1.212 1.00 0.00 H new