USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 343 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 15 ASN : amide:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= -3.28! K(o=-3.3!,f=-0.15) USER MOD Single : A 21 ASN : amide:sc= -1.1 K(o=-1.1,f=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 CYS SG : rot -5:sc= -0.0505 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot -7:sc= 0.237! USER MOD Single : A 33 LYS NZ :NH3+ 158:sc= -0.041 (180deg=-0.389) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= -0.0874 X(o=-0.087,f=-0.079) USER MOD Single : A 52 ASN : amide:sc= -1.23 X(o=-1.2,f=-1.7!) USER MOD ----------------------------------------------------------------- ATOM 13 N LEU A 12 4.565 3.201 9.161 1.00 0.00 N ATOM 14 CA LEU A 12 4.072 3.228 7.756 1.00 0.00 C ATOM 15 C LEU A 12 2.606 2.769 7.727 1.00 0.00 C ATOM 16 O LEU A 12 2.190 1.982 8.554 1.00 0.00 O ATOM 17 CB LEU A 12 4.911 2.266 6.908 1.00 0.00 C ATOM 18 CG LEU A 12 6.330 2.822 6.695 1.00 0.00 C ATOM 19 CD1 LEU A 12 7.219 1.711 6.120 1.00 0.00 C ATOM 20 CD2 LEU A 12 6.303 4.013 5.717 1.00 0.00 C ATOM 0 HA LEU A 12 4.153 4.240 7.358 1.00 0.00 H new ATOM 0 HB2 LEU A 12 4.966 1.294 7.399 1.00 0.00 H new ATOM 0 HB3 LEU A 12 4.428 2.109 5.943 1.00 0.00 H new ATOM 0 HG LEU A 12 6.726 3.165 7.651 1.00 0.00 H new ATOM 0 HD11 LEU A 12 8.227 2.095 5.965 1.00 0.00 H new ATOM 0 HD12 LEU A 12 7.253 0.874 6.818 1.00 0.00 H new ATOM 0 HD13 LEU A 12 6.809 1.373 5.168 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.315 4.393 5.579 1.00 0.00 H new ATOM 0 HD22 LEU A 12 5.904 3.686 4.757 1.00 0.00 H new ATOM 0 HD23 LEU A 12 5.671 4.803 6.123 1.00 0.00 H new ATOM 32 N PRO A 13 1.823 3.245 6.783 1.00 0.00 N ATOM 33 CA PRO A 13 0.391 2.854 6.665 1.00 0.00 C ATOM 34 C PRO A 13 0.173 1.368 6.997 1.00 0.00 C ATOM 35 O PRO A 13 1.076 0.564 6.867 1.00 0.00 O ATOM 36 CB PRO A 13 0.075 3.137 5.194 1.00 0.00 C ATOM 37 CG PRO A 13 0.957 4.291 4.824 1.00 0.00 C ATOM 38 CD PRO A 13 2.204 4.202 5.726 1.00 0.00 C ATOM 0 HA PRO A 13 -0.250 3.396 7.361 1.00 0.00 H new ATOM 0 HB2 PRO A 13 0.282 2.267 4.571 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -0.978 3.385 5.057 1.00 0.00 H new ATOM 0 HG2 PRO A 13 1.236 4.243 3.772 1.00 0.00 H new ATOM 0 HG3 PRO A 13 0.438 5.238 4.973 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.074 3.854 5.169 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.462 5.175 6.145 1.00 0.00 H new ATOM 46 N PRO A 14 -1.010 1.000 7.420 1.00 0.00 N ATOM 47 CA PRO A 14 -1.330 -0.418 7.769 1.00 0.00 C ATOM 48 C PRO A 14 -1.303 -1.346 6.546 1.00 0.00 C ATOM 49 O PRO A 14 -1.526 -0.928 5.427 1.00 0.00 O ATOM 50 CB PRO A 14 -2.745 -0.337 8.368 1.00 0.00 C ATOM 51 CG PRO A 14 -3.333 0.907 7.792 1.00 0.00 C ATOM 52 CD PRO A 14 -2.170 1.882 7.616 1.00 0.00 C ATOM 0 HA PRO A 14 -0.595 -0.842 8.453 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -3.337 -1.213 8.104 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -2.712 -0.291 9.457 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -3.819 0.703 6.838 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -4.093 1.322 8.454 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -2.323 2.540 6.760 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -2.046 2.521 8.491 1.00 0.00 H new ATOM 60 N ASN A 15 -1.040 -2.605 6.763 1.00 0.00 N ATOM 61 CA ASN A 15 -1.007 -3.575 5.634 1.00 0.00 C ATOM 62 C ASN A 15 -0.035 -3.099 4.548 1.00 0.00 C ATOM 63 O ASN A 15 0.054 -3.696 3.493 1.00 0.00 O ATOM 64 CB ASN A 15 -2.413 -3.712 5.044 1.00 0.00 C ATOM 65 CG ASN A 15 -3.395 -4.097 6.156 1.00 0.00 C ATOM 66 OD1 ASN A 15 -3.188 -5.070 6.854 1.00 0.00 O ATOM 67 ND2 ASN A 15 -4.462 -3.369 6.351 1.00 0.00 N ATOM 0 H ASN A 15 -0.845 -3.006 7.681 1.00 0.00 H new ATOM 0 HA ASN A 15 -0.667 -4.542 6.006 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -2.719 -2.773 4.582 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -2.418 -4.469 4.260 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -5.121 -3.617 7.089 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -4.636 -2.552 5.765 1.00 0.00 H new ATOM 74 N LEU A 16 0.701 -2.038 4.794 1.00 0.00 N ATOM 75 CA LEU A 16 1.678 -1.536 3.769 1.00 0.00 C ATOM 76 C LEU A 16 3.093 -1.913 4.196 1.00 0.00 C ATOM 77 O LEU A 16 3.399 -1.991 5.370 1.00 0.00 O ATOM 78 CB LEU A 16 1.563 -0.007 3.635 1.00 0.00 C ATOM 79 CG LEU A 16 2.562 0.521 2.561 1.00 0.00 C ATOM 80 CD1 LEU A 16 1.902 1.623 1.717 1.00 0.00 C ATOM 81 CD2 LEU A 16 3.815 1.105 3.235 1.00 0.00 C ATOM 0 H LEU A 16 0.668 -1.498 5.659 1.00 0.00 H new ATOM 0 HA LEU A 16 1.455 -1.991 2.804 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.544 0.265 3.358 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.769 0.465 4.596 1.00 0.00 H new ATOM 0 HG LEU A 16 2.844 -0.316 1.923 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.610 1.983 0.971 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.021 1.220 1.217 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.606 2.449 2.364 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.502 1.469 2.472 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.527 1.930 3.887 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.305 0.331 3.825 1.00 0.00 H new ATOM 93 N TYR A 17 3.961 -2.159 3.246 1.00 0.00 N ATOM 94 CA TYR A 17 5.366 -2.546 3.579 1.00 0.00 C ATOM 95 C TYR A 17 6.340 -1.854 2.642 1.00 0.00 C ATOM 96 O TYR A 17 5.964 -1.084 1.779 1.00 0.00 O ATOM 97 CB TYR A 17 5.533 -4.050 3.398 1.00 0.00 C ATOM 98 CG TYR A 17 4.465 -4.763 4.172 1.00 0.00 C ATOM 99 CD1 TYR A 17 3.229 -5.020 3.576 1.00 0.00 C ATOM 100 CD2 TYR A 17 4.712 -5.159 5.484 1.00 0.00 C ATOM 101 CE1 TYR A 17 2.231 -5.683 4.294 1.00 0.00 C ATOM 102 CE2 TYR A 17 3.714 -5.823 6.210 1.00 0.00 C ATOM 103 CZ TYR A 17 2.471 -6.085 5.614 1.00 0.00 C ATOM 104 OH TYR A 17 1.485 -6.740 6.325 1.00 0.00 O ATOM 0 H TYR A 17 3.755 -2.108 2.248 1.00 0.00 H new ATOM 0 HA TYR A 17 5.569 -2.253 4.609 1.00 0.00 H new ATOM 0 HB2 TYR A 17 5.468 -4.310 2.342 1.00 0.00 H new ATOM 0 HB3 TYR A 17 6.519 -4.362 3.743 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.044 -4.706 2.559 1.00 0.00 H new ATOM 0 HD2 TYR A 17 5.669 -4.955 5.940 1.00 0.00 H new ATOM 0 HE1 TYR A 17 1.276 -5.885 3.832 1.00 0.00 H new ATOM 0 HE2 TYR A 17 3.901 -6.133 7.227 1.00 0.00 H new ATOM 0 HH TYR A 17 1.814 -6.950 7.224 1.00 0.00 H new ATOM 114 N ILE A 18 7.598 -2.150 2.801 1.00 0.00 N ATOM 115 CA ILE A 18 8.634 -1.547 1.914 1.00 0.00 C ATOM 116 C ILE A 18 9.693 -2.601 1.597 1.00 0.00 C ATOM 117 O ILE A 18 10.010 -3.444 2.412 1.00 0.00 O ATOM 118 CB ILE A 18 9.285 -0.346 2.599 1.00 0.00 C ATOM 119 CG1 ILE A 18 10.175 0.374 1.573 1.00 0.00 C ATOM 120 CG2 ILE A 18 10.133 -0.808 3.792 1.00 0.00 C ATOM 121 CD1 ILE A 18 10.729 1.682 2.150 1.00 0.00 C ATOM 0 H ILE A 18 7.957 -2.788 3.511 1.00 0.00 H new ATOM 0 HA ILE A 18 8.165 -1.206 0.991 1.00 0.00 H new ATOM 0 HB ILE A 18 8.514 0.330 2.969 1.00 0.00 H new ATOM 0 HG12 ILE A 18 10.999 -0.277 1.281 1.00 0.00 H new ATOM 0 HG13 ILE A 18 9.600 0.585 0.671 1.00 0.00 H new ATOM 0 HG21 ILE A 18 10.591 0.058 4.270 1.00 0.00 H new ATOM 0 HG22 ILE A 18 9.498 -1.326 4.511 1.00 0.00 H new ATOM 0 HG23 ILE A 18 10.913 -1.484 3.443 1.00 0.00 H new ATOM 0 HD11 ILE A 18 11.355 2.172 1.405 1.00 0.00 H new ATOM 0 HD12 ILE A 18 9.903 2.340 2.419 1.00 0.00 H new ATOM 0 HD13 ILE A 18 11.324 1.465 3.037 1.00 0.00 H new ATOM 133 N ARG A 19 10.236 -2.563 0.412 1.00 0.00 N ATOM 134 CA ARG A 19 11.271 -3.567 0.024 1.00 0.00 C ATOM 135 C ARG A 19 12.661 -3.039 0.384 1.00 0.00 C ATOM 136 O ARG A 19 12.893 -1.847 0.424 1.00 0.00 O ATOM 137 CB ARG A 19 11.188 -3.812 -1.483 1.00 0.00 C ATOM 138 CG ARG A 19 12.016 -5.045 -1.854 1.00 0.00 C ATOM 139 CD ARG A 19 11.748 -5.430 -3.316 1.00 0.00 C ATOM 140 NE ARG A 19 11.410 -4.216 -4.111 1.00 0.00 N ATOM 141 CZ ARG A 19 11.500 -4.247 -5.410 1.00 0.00 C ATOM 142 NH1 ARG A 19 11.921 -5.328 -6.011 1.00 0.00 N ATOM 143 NH2 ARG A 19 11.173 -3.194 -6.109 1.00 0.00 N ATOM 0 H ARG A 19 10.008 -1.878 -0.308 1.00 0.00 H new ATOM 0 HA ARG A 19 11.095 -4.501 0.558 1.00 0.00 H new ATOM 0 HB2 ARG A 19 10.149 -3.957 -1.781 1.00 0.00 H new ATOM 0 HB3 ARG A 19 11.556 -2.940 -2.023 1.00 0.00 H new ATOM 0 HG2 ARG A 19 13.077 -4.839 -1.711 1.00 0.00 H new ATOM 0 HG3 ARG A 19 11.762 -5.877 -1.197 1.00 0.00 H new ATOM 0 HD2 ARG A 19 12.626 -5.918 -3.739 1.00 0.00 H new ATOM 0 HD3 ARG A 19 10.929 -6.147 -3.367 1.00 0.00 H new ATOM 0 HE ARG A 19 11.109 -3.363 -3.639 1.00 0.00 H new ATOM 0 HH11 ARG A 19 12.179 -6.148 -5.463 1.00 0.00 H new ATOM 0 HH12 ARG A 19 11.991 -5.351 -7.028 1.00 0.00 H new ATOM 0 HH21 ARG A 19 10.848 -2.350 -5.638 1.00 0.00 H new ATOM 0 HH22 ARG A 19 11.243 -3.215 -7.126 1.00 0.00 H new ATOM 157 N ASN A 20 13.585 -3.923 0.655 1.00 0.00 N ATOM 158 CA ASN A 20 14.963 -3.483 1.022 1.00 0.00 C ATOM 159 C ASN A 20 15.488 -2.488 -0.016 1.00 0.00 C ATOM 160 O ASN A 20 16.449 -1.782 0.221 1.00 0.00 O ATOM 161 CB ASN A 20 15.887 -4.701 1.078 1.00 0.00 C ATOM 162 CG ASN A 20 15.526 -5.559 2.293 1.00 0.00 C ATOM 163 OD1 ASN A 20 16.388 -5.928 3.067 1.00 0.00 O ATOM 164 ND2 ASN A 20 14.280 -5.893 2.496 1.00 0.00 N ATOM 0 H ASN A 20 13.444 -4.933 0.638 1.00 0.00 H new ATOM 0 HA ASN A 20 14.937 -2.998 1.998 1.00 0.00 H new ATOM 0 HB2 ASN A 20 15.790 -5.287 0.164 1.00 0.00 H new ATOM 0 HB3 ASN A 20 16.927 -4.380 1.142 1.00 0.00 H new ATOM 0 HD21 ASN A 20 14.030 -6.463 3.304 1.00 0.00 H new ATOM 0 HD22 ASN A 20 13.557 -5.583 1.847 1.00 0.00 H new ATOM 171 N ASN A 21 14.864 -2.418 -1.160 1.00 0.00 N ATOM 172 CA ASN A 21 15.324 -1.464 -2.204 1.00 0.00 C ATOM 173 C ASN A 21 14.624 -0.123 -1.990 1.00 0.00 C ATOM 174 O ASN A 21 14.828 0.824 -2.723 1.00 0.00 O ATOM 175 CB ASN A 21 14.966 -2.014 -3.582 1.00 0.00 C ATOM 176 CG ASN A 21 15.670 -3.354 -3.798 1.00 0.00 C ATOM 177 OD1 ASN A 21 16.817 -3.395 -4.200 1.00 0.00 O ATOM 178 ND2 ASN A 21 15.028 -4.460 -3.546 1.00 0.00 N ATOM 0 H ASN A 21 14.054 -2.982 -1.416 1.00 0.00 H new ATOM 0 HA ASN A 21 16.404 -1.330 -2.139 1.00 0.00 H new ATOM 0 HB2 ASN A 21 13.887 -2.141 -3.665 1.00 0.00 H new ATOM 0 HB3 ASN A 21 15.264 -1.306 -4.356 1.00 0.00 H new ATOM 0 HD21 ASN A 21 15.488 -5.360 -3.686 1.00 0.00 H new ATOM 0 HD22 ASN A 21 14.066 -4.426 -3.209 1.00 0.00 H new ATOM 185 N GLY A 22 13.803 -0.035 -0.978 1.00 0.00 N ATOM 186 CA GLY A 22 13.089 1.244 -0.697 1.00 0.00 C ATOM 187 C GLY A 22 11.831 1.342 -1.561 1.00 0.00 C ATOM 188 O GLY A 22 11.210 2.383 -1.646 1.00 0.00 O ATOM 0 H GLY A 22 13.596 -0.796 -0.332 1.00 0.00 H new ATOM 0 HA2 GLY A 22 12.820 1.296 0.358 1.00 0.00 H new ATOM 0 HA3 GLY A 22 13.746 2.089 -0.900 1.00 0.00 H new ATOM 192 N TYR A 23 11.433 0.268 -2.192 1.00 0.00 N ATOM 193 CA TYR A 23 10.201 0.320 -3.030 1.00 0.00 C ATOM 194 C TYR A 23 9.000 0.102 -2.108 1.00 0.00 C ATOM 195 O TYR A 23 8.952 -0.846 -1.351 1.00 0.00 O ATOM 196 CB TYR A 23 10.247 -0.795 -4.100 1.00 0.00 C ATOM 197 CG TYR A 23 10.878 -0.285 -5.379 1.00 0.00 C ATOM 198 CD1 TYR A 23 12.257 -0.053 -5.434 1.00 0.00 C ATOM 199 CD2 TYR A 23 10.082 -0.054 -6.510 1.00 0.00 C ATOM 200 CE1 TYR A 23 12.842 0.407 -6.621 1.00 0.00 C ATOM 201 CE2 TYR A 23 10.667 0.408 -7.695 1.00 0.00 C ATOM 202 CZ TYR A 23 12.048 0.638 -7.751 1.00 0.00 C ATOM 203 OH TYR A 23 12.628 1.091 -8.919 1.00 0.00 O ATOM 0 H TYR A 23 11.905 -0.636 -2.163 1.00 0.00 H new ATOM 0 HA TYR A 23 10.125 1.282 -3.536 1.00 0.00 H new ATOM 0 HB2 TYR A 23 10.815 -1.645 -3.722 1.00 0.00 H new ATOM 0 HB3 TYR A 23 9.237 -1.152 -4.304 1.00 0.00 H new ATOM 0 HD1 TYR A 23 12.870 -0.228 -4.562 1.00 0.00 H new ATOM 0 HD2 TYR A 23 9.018 -0.232 -6.467 1.00 0.00 H new ATOM 0 HE1 TYR A 23 13.907 0.584 -6.665 1.00 0.00 H new ATOM 0 HE2 TYR A 23 10.054 0.587 -8.566 1.00 0.00 H new ATOM 0 HH TYR A 23 11.938 1.199 -9.607 1.00 0.00 H new ATOM 213 N TYR A 24 8.034 0.975 -2.158 1.00 0.00 N ATOM 214 CA TYR A 24 6.846 0.812 -1.271 1.00 0.00 C ATOM 215 C TYR A 24 5.866 -0.169 -1.912 1.00 0.00 C ATOM 216 O TYR A 24 5.759 -0.251 -3.119 1.00 0.00 O ATOM 217 CB TYR A 24 6.169 2.168 -1.080 1.00 0.00 C ATOM 218 CG TYR A 24 7.019 3.019 -0.167 1.00 0.00 C ATOM 219 CD1 TYR A 24 7.181 2.652 1.175 1.00 0.00 C ATOM 220 CD2 TYR A 24 7.651 4.168 -0.661 1.00 0.00 C ATOM 221 CE1 TYR A 24 7.973 3.434 2.023 1.00 0.00 C ATOM 222 CE2 TYR A 24 8.444 4.949 0.188 1.00 0.00 C ATOM 223 CZ TYR A 24 8.604 4.582 1.529 1.00 0.00 C ATOM 224 OH TYR A 24 9.385 5.353 2.367 1.00 0.00 O ATOM 0 H TYR A 24 8.014 1.790 -2.770 1.00 0.00 H new ATOM 0 HA TYR A 24 7.160 0.425 -0.302 1.00 0.00 H new ATOM 0 HB2 TYR A 24 6.039 2.663 -2.043 1.00 0.00 H new ATOM 0 HB3 TYR A 24 5.175 2.035 -0.653 1.00 0.00 H new ATOM 0 HD1 TYR A 24 6.695 1.766 1.555 1.00 0.00 H new ATOM 0 HD2 TYR A 24 7.526 4.451 -1.696 1.00 0.00 H new ATOM 0 HE1 TYR A 24 8.097 3.152 3.058 1.00 0.00 H new ATOM 0 HE2 TYR A 24 8.932 5.834 -0.192 1.00 0.00 H new ATOM 0 HH TYR A 24 9.751 6.112 1.867 1.00 0.00 H new ATOM 234 N CYS A 25 5.151 -0.926 -1.118 1.00 0.00 N ATOM 235 CA CYS A 25 4.186 -1.912 -1.693 1.00 0.00 C ATOM 236 C CYS A 25 3.009 -2.126 -0.734 1.00 0.00 C ATOM 237 O CYS A 25 3.174 -2.166 0.469 1.00 0.00 O ATOM 238 CB CYS A 25 4.902 -3.244 -1.918 1.00 0.00 C ATOM 239 SG CYS A 25 6.260 -3.010 -3.093 1.00 0.00 S ATOM 0 H CYS A 25 5.194 -0.904 -0.099 1.00 0.00 H new ATOM 0 HA CYS A 25 3.806 -1.527 -2.639 1.00 0.00 H new ATOM 0 HB2 CYS A 25 5.287 -3.626 -0.973 1.00 0.00 H new ATOM 0 HB3 CYS A 25 4.201 -3.986 -2.300 1.00 0.00 H new ATOM 0 HG CYS A 25 6.234 -1.793 -3.550 1.00 0.00 H new ATOM 245 N TYR A 26 1.820 -2.270 -1.269 1.00 0.00 N ATOM 246 CA TYR A 26 0.605 -2.492 -0.418 1.00 0.00 C ATOM 247 C TYR A 26 0.101 -3.921 -0.633 1.00 0.00 C ATOM 248 O TYR A 26 0.264 -4.482 -1.698 1.00 0.00 O ATOM 249 CB TYR A 26 -0.482 -1.504 -0.844 1.00 0.00 C ATOM 250 CG TYR A 26 -1.679 -1.607 0.075 1.00 0.00 C ATOM 251 CD1 TYR A 26 -2.625 -2.623 -0.114 1.00 0.00 C ATOM 252 CD2 TYR A 26 -1.851 -0.674 1.103 1.00 0.00 C ATOM 253 CE1 TYR A 26 -3.742 -2.705 0.729 1.00 0.00 C ATOM 254 CE2 TYR A 26 -2.968 -0.753 1.941 1.00 0.00 C ATOM 255 CZ TYR A 26 -3.912 -1.769 1.756 1.00 0.00 C ATOM 256 OH TYR A 26 -5.015 -1.841 2.581 1.00 0.00 O ATOM 0 H TYR A 26 1.636 -2.243 -2.272 1.00 0.00 H new ATOM 0 HA TYR A 26 0.850 -2.343 0.634 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -0.087 -0.488 -0.824 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -0.785 -1.708 -1.871 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -2.494 -3.343 -0.909 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -1.121 0.108 1.250 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -4.471 -3.489 0.586 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -3.102 -0.029 2.731 1.00 0.00 H new ATOM 0 HH TYR A 26 -4.978 -1.117 3.241 1.00 0.00 H new ATOM 266 N ARG A 27 -0.513 -4.516 0.365 1.00 0.00 N ATOM 267 CA ARG A 27 -1.035 -5.918 0.209 1.00 0.00 C ATOM 268 C ARG A 27 -2.561 -5.892 0.181 1.00 0.00 C ATOM 269 O ARG A 27 -3.213 -5.511 1.135 1.00 0.00 O ATOM 270 CB ARG A 27 -0.542 -6.797 1.378 1.00 0.00 C ATOM 271 CG ARG A 27 0.711 -7.571 0.944 1.00 0.00 C ATOM 272 CD ARG A 27 1.183 -8.506 2.061 1.00 0.00 C ATOM 273 NE ARG A 27 2.007 -9.585 1.448 1.00 0.00 N ATOM 274 CZ ARG A 27 2.746 -10.359 2.194 1.00 0.00 C ATOM 275 NH1 ARG A 27 2.745 -10.216 3.490 1.00 0.00 N ATOM 276 NH2 ARG A 27 3.483 -11.279 1.638 1.00 0.00 N ATOM 0 H ARG A 27 -0.676 -4.094 1.279 1.00 0.00 H new ATOM 0 HA ARG A 27 -0.665 -6.339 -0.726 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.316 -6.175 2.244 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.325 -7.492 1.680 1.00 0.00 H new ATOM 0 HG2 ARG A 27 0.494 -8.149 0.046 1.00 0.00 H new ATOM 0 HG3 ARG A 27 1.507 -6.871 0.688 1.00 0.00 H new ATOM 0 HD2 ARG A 27 1.767 -7.954 2.797 1.00 0.00 H new ATOM 0 HD3 ARG A 27 0.328 -8.932 2.586 1.00 0.00 H new ATOM 0 HE ARG A 27 1.993 -9.720 0.437 1.00 0.00 H new ATOM 0 HH11 ARG A 27 2.165 -9.497 3.923 1.00 0.00 H new ATOM 0 HH12 ARG A 27 3.324 -10.823 4.070 1.00 0.00 H new ATOM 0 HH21 ARG A 27 3.480 -11.391 0.624 1.00 0.00 H new ATOM 0 HH22 ARG A 27 4.063 -11.887 2.217 1.00 0.00 H new ATOM 290 N ASP A 28 -3.125 -6.307 -0.912 1.00 0.00 N ATOM 291 CA ASP A 28 -4.612 -6.324 -1.027 1.00 0.00 C ATOM 292 C ASP A 28 -5.164 -7.505 -0.206 1.00 0.00 C ATOM 293 O ASP A 28 -4.671 -8.606 -0.326 1.00 0.00 O ATOM 294 CB ASP A 28 -4.993 -6.495 -2.501 1.00 0.00 C ATOM 295 CG ASP A 28 -4.717 -5.189 -3.247 1.00 0.00 C ATOM 296 OD1 ASP A 28 -3.638 -4.648 -3.071 1.00 0.00 O ATOM 297 OD2 ASP A 28 -5.588 -4.752 -3.980 1.00 0.00 O ATOM 0 H ASP A 28 -2.623 -6.637 -1.736 1.00 0.00 H new ATOM 0 HA ASP A 28 -5.031 -5.392 -0.648 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -4.420 -7.309 -2.945 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -6.046 -6.762 -2.588 1.00 0.00 H new ATOM 302 N PRO A 29 -6.166 -7.303 0.625 1.00 0.00 N ATOM 303 CA PRO A 29 -6.737 -8.408 1.452 1.00 0.00 C ATOM 304 C PRO A 29 -7.613 -9.365 0.634 1.00 0.00 C ATOM 305 O PRO A 29 -8.058 -10.380 1.128 1.00 0.00 O ATOM 306 CB PRO A 29 -7.569 -7.668 2.505 1.00 0.00 C ATOM 307 CG PRO A 29 -8.015 -6.420 1.817 1.00 0.00 C ATOM 308 CD PRO A 29 -6.869 -6.026 0.876 1.00 0.00 C ATOM 0 HA PRO A 29 -5.960 -9.044 1.877 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -8.419 -8.267 2.832 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -6.977 -7.443 3.392 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -8.937 -6.589 1.260 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -8.218 -5.628 2.538 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -7.243 -5.587 -0.049 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -6.209 -5.289 1.335 1.00 0.00 H new ATOM 316 N ARG A 30 -7.864 -9.058 -0.613 1.00 0.00 N ATOM 317 CA ARG A 30 -8.709 -9.966 -1.446 1.00 0.00 C ATOM 318 C ARG A 30 -7.811 -11.007 -2.125 1.00 0.00 C ATOM 319 O ARG A 30 -8.125 -12.181 -2.149 1.00 0.00 O ATOM 320 CB ARG A 30 -9.487 -9.151 -2.502 1.00 0.00 C ATOM 321 CG ARG A 30 -8.692 -7.903 -2.901 1.00 0.00 C ATOM 322 CD ARG A 30 -9.467 -7.135 -3.972 1.00 0.00 C ATOM 323 NE ARG A 30 -10.759 -6.669 -3.390 1.00 0.00 N ATOM 324 CZ ARG A 30 -11.498 -5.802 -4.027 1.00 0.00 C ATOM 325 NH1 ARG A 30 -11.136 -5.370 -5.204 1.00 0.00 N ATOM 326 NH2 ARG A 30 -12.608 -5.380 -3.488 1.00 0.00 N ATOM 0 H ARG A 30 -7.523 -8.223 -1.088 1.00 0.00 H new ATOM 0 HA ARG A 30 -9.432 -10.476 -0.810 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -9.675 -9.767 -3.381 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -10.459 -8.860 -2.103 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -8.526 -7.269 -2.030 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -7.710 -8.188 -3.279 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -8.883 -6.284 -4.323 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -9.651 -7.774 -4.836 1.00 0.00 H new ATOM 0 HE ARG A 30 -11.067 -7.031 -2.487 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -10.273 -5.710 -5.629 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -11.716 -4.692 -5.699 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -12.895 -5.727 -2.573 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -13.189 -4.702 -3.981 1.00 0.00 H new ATOM 340 N THR A 31 -6.688 -10.590 -2.664 1.00 0.00 N ATOM 341 CA THR A 31 -5.756 -11.557 -3.334 1.00 0.00 C ATOM 342 C THR A 31 -4.516 -11.737 -2.459 1.00 0.00 C ATOM 343 O THR A 31 -3.675 -12.574 -2.720 1.00 0.00 O ATOM 344 CB THR A 31 -5.335 -11.018 -4.707 1.00 0.00 C ATOM 345 OG1 THR A 31 -4.238 -11.778 -5.199 1.00 0.00 O ATOM 346 CG2 THR A 31 -4.923 -9.552 -4.591 1.00 0.00 C ATOM 0 H THR A 31 -6.376 -9.619 -2.669 1.00 0.00 H new ATOM 0 HA THR A 31 -6.262 -12.513 -3.469 1.00 0.00 H new ATOM 0 HB THR A 31 -6.177 -11.100 -5.394 1.00 0.00 H new ATOM 0 HG1 THR A 31 -3.930 -12.396 -4.504 1.00 0.00 H new ATOM 0 HG21 THR A 31 -4.626 -9.179 -5.571 1.00 0.00 H new ATOM 0 HG22 THR A 31 -5.764 -8.966 -4.219 1.00 0.00 H new ATOM 0 HG23 THR A 31 -4.085 -9.463 -3.900 1.00 0.00 H new ATOM 354 N GLY A 32 -4.398 -10.959 -1.420 1.00 0.00 N ATOM 355 CA GLY A 32 -3.214 -11.090 -0.525 1.00 0.00 C ATOM 356 C GLY A 32 -1.935 -10.796 -1.310 1.00 0.00 C ATOM 357 O GLY A 32 -0.851 -10.805 -0.763 1.00 0.00 O ATOM 0 H GLY A 32 -5.069 -10.239 -1.152 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -3.303 -10.400 0.314 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -3.172 -12.096 -0.107 1.00 0.00 H new ATOM 361 N LYS A 33 -2.044 -10.538 -2.584 1.00 0.00 N ATOM 362 CA LYS A 33 -0.819 -10.252 -3.380 1.00 0.00 C ATOM 363 C LYS A 33 -0.306 -8.854 -3.015 1.00 0.00 C ATOM 364 O LYS A 33 -0.877 -8.172 -2.189 1.00 0.00 O ATOM 365 CB LYS A 33 -1.147 -10.338 -4.895 1.00 0.00 C ATOM 366 CG LYS A 33 -0.301 -11.429 -5.574 1.00 0.00 C ATOM 367 CD LYS A 33 1.162 -10.979 -5.660 1.00 0.00 C ATOM 368 CE LYS A 33 1.947 -11.973 -6.517 1.00 0.00 C ATOM 369 NZ LYS A 33 1.540 -11.833 -7.944 1.00 0.00 N ATOM 0 H LYS A 33 -2.921 -10.513 -3.104 1.00 0.00 H new ATOM 0 HA LYS A 33 -0.046 -10.986 -3.155 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -2.206 -10.555 -5.031 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -0.956 -9.375 -5.369 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -0.372 -12.359 -5.010 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -0.687 -11.632 -6.573 1.00 0.00 H new ATOM 0 HD2 LYS A 33 1.222 -9.981 -6.093 1.00 0.00 H new ATOM 0 HD3 LYS A 33 1.596 -10.920 -4.662 1.00 0.00 H new ATOM 0 HE2 LYS A 33 3.017 -11.792 -6.414 1.00 0.00 H new ATOM 0 HE3 LYS A 33 1.761 -12.991 -6.174 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 2.292 -12.207 -8.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 0.662 -12.366 -8.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 1.382 -10.829 -8.163 1.00 0.00 H new ATOM 383 N GLU A 34 0.774 -8.431 -3.625 1.00 0.00 N ATOM 384 CA GLU A 34 1.341 -7.080 -3.320 1.00 0.00 C ATOM 385 C GLU A 34 1.044 -6.118 -4.470 1.00 0.00 C ATOM 386 O GLU A 34 0.570 -6.507 -5.518 1.00 0.00 O ATOM 387 CB GLU A 34 2.860 -7.194 -3.145 1.00 0.00 C ATOM 388 CG GLU A 34 3.184 -8.190 -2.025 1.00 0.00 C ATOM 389 CD GLU A 34 3.115 -9.623 -2.562 1.00 0.00 C ATOM 390 OE1 GLU A 34 3.981 -9.983 -3.345 1.00 0.00 O ATOM 391 OE2 GLU A 34 2.201 -10.335 -2.182 1.00 0.00 O ATOM 0 H GLU A 34 1.290 -8.966 -4.324 1.00 0.00 H new ATOM 0 HA GLU A 34 0.887 -6.702 -2.404 1.00 0.00 H new ATOM 0 HB2 GLU A 34 3.319 -7.521 -4.078 1.00 0.00 H new ATOM 0 HB3 GLU A 34 3.282 -6.217 -2.908 1.00 0.00 H new ATOM 0 HG2 GLU A 34 4.178 -7.990 -1.626 1.00 0.00 H new ATOM 0 HG3 GLU A 34 2.479 -8.067 -1.202 1.00 0.00 H new ATOM 398 N PHE A 35 1.331 -4.858 -4.276 1.00 0.00 N ATOM 399 CA PHE A 35 1.085 -3.843 -5.344 1.00 0.00 C ATOM 400 C PHE A 35 2.248 -2.850 -5.354 1.00 0.00 C ATOM 401 O PHE A 35 2.408 -2.053 -4.451 1.00 0.00 O ATOM 402 CB PHE A 35 -0.224 -3.095 -5.048 1.00 0.00 C ATOM 403 CG PHE A 35 -1.398 -3.837 -5.649 1.00 0.00 C ATOM 404 CD1 PHE A 35 -1.890 -4.992 -5.032 1.00 0.00 C ATOM 405 CD2 PHE A 35 -1.997 -3.359 -6.820 1.00 0.00 C ATOM 406 CE1 PHE A 35 -2.983 -5.669 -5.588 1.00 0.00 C ATOM 407 CE2 PHE A 35 -3.087 -4.035 -7.376 1.00 0.00 C ATOM 408 CZ PHE A 35 -3.581 -5.190 -6.759 1.00 0.00 C ATOM 0 H PHE A 35 1.729 -4.484 -3.415 1.00 0.00 H new ATOM 0 HA PHE A 35 1.006 -4.334 -6.314 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -0.360 -2.997 -3.971 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -0.175 -2.086 -5.456 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -1.428 -5.361 -4.128 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -1.617 -2.467 -7.295 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -3.364 -6.561 -5.113 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -3.547 -3.666 -8.281 1.00 0.00 H new ATOM 0 HZ PHE A 35 -4.424 -5.712 -7.187 1.00 0.00 H new ATOM 418 N GLY A 36 3.059 -2.895 -6.372 1.00 0.00 N ATOM 419 CA GLY A 36 4.211 -1.956 -6.449 1.00 0.00 C ATOM 420 C GLY A 36 3.694 -0.534 -6.660 1.00 0.00 C ATOM 421 O GLY A 36 2.940 -0.270 -7.576 1.00 0.00 O ATOM 0 H GLY A 36 2.974 -3.543 -7.155 1.00 0.00 H new ATOM 0 HA2 GLY A 36 4.799 -2.009 -5.533 1.00 0.00 H new ATOM 0 HA3 GLY A 36 4.871 -2.240 -7.268 1.00 0.00 H new ATOM 425 N LEU A 37 4.087 0.382 -5.810 1.00 0.00 N ATOM 426 CA LEU A 37 3.620 1.798 -5.940 1.00 0.00 C ATOM 427 C LEU A 37 4.777 2.689 -6.402 1.00 0.00 C ATOM 428 O LEU A 37 4.570 3.673 -7.082 1.00 0.00 O ATOM 429 CB LEU A 37 3.121 2.296 -4.581 1.00 0.00 C ATOM 430 CG LEU A 37 2.258 1.223 -3.920 1.00 0.00 C ATOM 431 CD1 LEU A 37 1.723 1.755 -2.593 1.00 0.00 C ATOM 432 CD2 LEU A 37 1.081 0.866 -4.836 1.00 0.00 C ATOM 0 H LEU A 37 4.716 0.209 -5.026 1.00 0.00 H new ATOM 0 HA LEU A 37 2.813 1.841 -6.672 1.00 0.00 H new ATOM 0 HB2 LEU A 37 3.968 2.540 -3.940 1.00 0.00 H new ATOM 0 HB3 LEU A 37 2.544 3.212 -4.709 1.00 0.00 H new ATOM 0 HG LEU A 37 2.860 0.332 -3.745 1.00 0.00 H new ATOM 0 HD11 LEU A 37 1.106 0.992 -2.117 1.00 0.00 H new ATOM 0 HD12 LEU A 37 2.558 2.007 -1.939 1.00 0.00 H new ATOM 0 HD13 LEU A 37 1.122 2.646 -2.774 1.00 0.00 H new ATOM 0 HD21 LEU A 37 0.469 0.100 -4.360 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.476 1.755 -5.015 1.00 0.00 H new ATOM 0 HD23 LEU A 37 1.460 0.489 -5.786 1.00 0.00 H new ATOM 444 N GLY A 38 5.989 2.360 -6.028 1.00 0.00 N ATOM 445 CA GLY A 38 7.167 3.191 -6.432 1.00 0.00 C ATOM 446 C GLY A 38 7.967 3.559 -5.183 1.00 0.00 C ATOM 447 O GLY A 38 7.682 3.102 -4.095 1.00 0.00 O ATOM 0 H GLY A 38 6.215 1.546 -5.456 1.00 0.00 H new ATOM 0 HA2 GLY A 38 7.794 2.640 -7.132 1.00 0.00 H new ATOM 0 HA3 GLY A 38 6.833 4.093 -6.945 1.00 0.00 H new ATOM 451 N ARG A 39 8.971 4.379 -5.330 1.00 0.00 N ATOM 452 CA ARG A 39 9.800 4.781 -4.153 1.00 0.00 C ATOM 453 C ARG A 39 9.327 6.134 -3.624 1.00 0.00 C ATOM 454 O ARG A 39 9.981 6.753 -2.808 1.00 0.00 O ATOM 455 CB ARG A 39 11.253 4.906 -4.595 1.00 0.00 C ATOM 456 CG ARG A 39 11.732 3.587 -5.273 1.00 0.00 C ATOM 457 CD ARG A 39 12.311 3.872 -6.665 1.00 0.00 C ATOM 458 NE ARG A 39 11.187 4.110 -7.616 1.00 0.00 N ATOM 459 CZ ARG A 39 11.425 4.595 -8.802 1.00 0.00 C ATOM 460 NH1 ARG A 39 12.650 4.853 -9.170 1.00 0.00 N ATOM 461 NH2 ARG A 39 10.436 4.819 -9.624 1.00 0.00 N ATOM 0 H ARG A 39 9.256 4.791 -6.218 1.00 0.00 H new ATOM 0 HA ARG A 39 9.704 4.031 -3.368 1.00 0.00 H new ATOM 0 HB2 ARG A 39 11.357 5.738 -5.291 1.00 0.00 H new ATOM 0 HB3 ARG A 39 11.883 5.129 -3.734 1.00 0.00 H new ATOM 0 HG2 ARG A 39 12.487 3.106 -4.651 1.00 0.00 H new ATOM 0 HG3 ARG A 39 10.897 2.891 -5.356 1.00 0.00 H new ATOM 0 HD2 ARG A 39 12.966 4.743 -6.630 1.00 0.00 H new ATOM 0 HD3 ARG A 39 12.917 3.031 -7.001 1.00 0.00 H new ATOM 0 HE ARG A 39 10.230 3.893 -7.338 1.00 0.00 H new ATOM 0 HH11 ARG A 39 13.423 4.675 -8.529 1.00 0.00 H new ATOM 0 HH12 ARG A 39 12.834 5.233 -10.099 1.00 0.00 H new ATOM 0 HH21 ARG A 39 9.479 4.614 -9.338 1.00 0.00 H new ATOM 0 HH22 ARG A 39 10.621 5.199 -10.553 1.00 0.00 H new ATOM 475 N ASP A 40 8.207 6.604 -4.092 1.00 0.00 N ATOM 476 CA ASP A 40 7.695 7.932 -3.630 1.00 0.00 C ATOM 477 C ASP A 40 6.750 7.746 -2.439 1.00 0.00 C ATOM 478 O ASP A 40 5.593 7.412 -2.594 1.00 0.00 O ATOM 479 CB ASP A 40 6.928 8.602 -4.771 1.00 0.00 C ATOM 480 CG ASP A 40 7.850 8.781 -5.978 1.00 0.00 C ATOM 481 OD1 ASP A 40 7.919 7.870 -6.786 1.00 0.00 O ATOM 482 OD2 ASP A 40 8.469 9.828 -6.077 1.00 0.00 O ATOM 0 H ASP A 40 7.619 6.128 -4.776 1.00 0.00 H new ATOM 0 HA ASP A 40 8.539 8.553 -3.329 1.00 0.00 H new ATOM 0 HB2 ASP A 40 6.065 7.996 -5.047 1.00 0.00 H new ATOM 0 HB3 ASP A 40 6.546 9.570 -4.446 1.00 0.00 H new ATOM 487 N ARG A 41 7.241 7.975 -1.251 1.00 0.00 N ATOM 488 CA ARG A 41 6.393 7.834 -0.031 1.00 0.00 C ATOM 489 C ARG A 41 5.190 8.782 -0.127 1.00 0.00 C ATOM 490 O ARG A 41 4.218 8.644 0.583 1.00 0.00 O ATOM 491 CB ARG A 41 7.251 8.192 1.193 1.00 0.00 C ATOM 492 CG ARG A 41 6.703 7.508 2.448 1.00 0.00 C ATOM 493 CD ARG A 41 7.303 8.173 3.693 1.00 0.00 C ATOM 494 NE ARG A 41 6.774 7.520 4.923 1.00 0.00 N ATOM 495 CZ ARG A 41 7.361 7.722 6.072 1.00 0.00 C ATOM 496 NH1 ARG A 41 8.409 8.496 6.143 1.00 0.00 N ATOM 497 NH2 ARG A 41 6.899 7.154 7.150 1.00 0.00 N ATOM 0 H ARG A 41 8.205 8.257 -1.071 1.00 0.00 H new ATOM 0 HA ARG A 41 6.023 6.813 0.059 1.00 0.00 H new ATOM 0 HB2 ARG A 41 8.283 7.884 1.024 1.00 0.00 H new ATOM 0 HB3 ARG A 41 7.260 9.273 1.335 1.00 0.00 H new ATOM 0 HG2 ARG A 41 5.616 7.582 2.471 1.00 0.00 H new ATOM 0 HG3 ARG A 41 6.950 6.446 2.434 1.00 0.00 H new ATOM 0 HD2 ARG A 41 8.390 8.096 3.669 1.00 0.00 H new ATOM 0 HD3 ARG A 41 7.059 9.235 3.701 1.00 0.00 H new ATOM 0 HE ARG A 41 5.954 6.916 4.868 1.00 0.00 H new ATOM 0 HH11 ARG A 41 8.770 8.944 5.301 1.00 0.00 H new ATOM 0 HH12 ARG A 41 8.867 8.653 7.041 1.00 0.00 H new ATOM 0 HH21 ARG A 41 6.078 6.551 7.097 1.00 0.00 H new ATOM 0 HH22 ARG A 41 7.358 7.312 8.047 1.00 0.00 H new ATOM 511 N ARG A 42 5.253 9.742 -1.005 1.00 0.00 N ATOM 512 CA ARG A 42 4.121 10.695 -1.152 1.00 0.00 C ATOM 513 C ARG A 42 2.990 10.020 -1.916 1.00 0.00 C ATOM 514 O ARG A 42 1.876 9.913 -1.440 1.00 0.00 O ATOM 515 CB ARG A 42 4.583 11.927 -1.929 1.00 0.00 C ATOM 516 CG ARG A 42 5.792 12.552 -1.224 1.00 0.00 C ATOM 517 CD ARG A 42 5.396 13.043 0.182 1.00 0.00 C ATOM 518 NE ARG A 42 6.095 14.330 0.477 1.00 0.00 N ATOM 519 CZ ARG A 42 7.372 14.477 0.247 1.00 0.00 C ATOM 520 NH1 ARG A 42 8.112 13.458 -0.099 1.00 0.00 N ATOM 521 NH2 ARG A 42 7.920 15.647 0.417 1.00 0.00 N ATOM 0 H ARG A 42 6.043 9.908 -1.629 1.00 0.00 H new ATOM 0 HA ARG A 42 3.773 10.996 -0.164 1.00 0.00 H new ATOM 0 HB2 ARG A 42 4.847 11.649 -2.949 1.00 0.00 H new ATOM 0 HB3 ARG A 42 3.773 12.653 -1.996 1.00 0.00 H new ATOM 0 HG2 ARG A 42 6.596 11.820 -1.148 1.00 0.00 H new ATOM 0 HG3 ARG A 42 6.175 13.385 -1.813 1.00 0.00 H new ATOM 0 HD2 ARG A 42 4.316 13.182 0.239 1.00 0.00 H new ATOM 0 HD3 ARG A 42 5.661 12.294 0.928 1.00 0.00 H new ATOM 0 HE ARG A 42 5.564 15.109 0.866 1.00 0.00 H new ATOM 0 HH11 ARG A 42 7.694 12.532 -0.193 1.00 0.00 H new ATOM 0 HH12 ARG A 42 9.108 13.588 -0.276 1.00 0.00 H new ATOM 0 HH21 ARG A 42 7.352 16.436 0.727 1.00 0.00 H new ATOM 0 HH22 ARG A 42 8.917 15.774 0.240 1.00 0.00 H new ATOM 535 N ILE A 43 3.270 9.579 -3.113 1.00 0.00 N ATOM 536 CA ILE A 43 2.217 8.925 -3.929 1.00 0.00 C ATOM 537 C ILE A 43 1.955 7.512 -3.396 1.00 0.00 C ATOM 538 O ILE A 43 0.850 7.022 -3.451 1.00 0.00 O ATOM 539 CB ILE A 43 2.662 8.873 -5.405 1.00 0.00 C ATOM 540 CG1 ILE A 43 2.487 10.259 -6.039 1.00 0.00 C ATOM 541 CG2 ILE A 43 1.817 7.864 -6.193 1.00 0.00 C ATOM 542 CD1 ILE A 43 3.375 11.277 -5.322 1.00 0.00 C ATOM 0 H ILE A 43 4.185 9.645 -3.558 1.00 0.00 H new ATOM 0 HA ILE A 43 1.293 9.500 -3.863 1.00 0.00 H new ATOM 0 HB ILE A 43 3.708 8.567 -5.438 1.00 0.00 H new ATOM 0 HG12 ILE A 43 2.746 10.219 -7.097 1.00 0.00 H new ATOM 0 HG13 ILE A 43 1.443 10.567 -5.978 1.00 0.00 H new ATOM 0 HG21 ILE A 43 2.148 7.844 -7.231 1.00 0.00 H new ATOM 0 HG22 ILE A 43 1.933 6.872 -5.756 1.00 0.00 H new ATOM 0 HG23 ILE A 43 0.768 8.158 -6.153 1.00 0.00 H new ATOM 0 HD11 ILE A 43 3.245 12.258 -5.778 1.00 0.00 H new ATOM 0 HD12 ILE A 43 3.096 11.326 -4.270 1.00 0.00 H new ATOM 0 HD13 ILE A 43 4.418 10.973 -5.407 1.00 0.00 H new ATOM 554 N ALA A 44 2.953 6.849 -2.886 1.00 0.00 N ATOM 555 CA ALA A 44 2.725 5.470 -2.367 1.00 0.00 C ATOM 556 C ALA A 44 1.755 5.512 -1.180 1.00 0.00 C ATOM 557 O ALA A 44 0.802 4.761 -1.129 1.00 0.00 O ATOM 558 CB ALA A 44 4.061 4.853 -1.939 1.00 0.00 C ATOM 0 H ALA A 44 3.909 7.196 -2.805 1.00 0.00 H new ATOM 0 HA ALA A 44 2.287 4.856 -3.154 1.00 0.00 H new ATOM 0 HB1 ALA A 44 3.892 3.845 -1.560 1.00 0.00 H new ATOM 0 HB2 ALA A 44 4.733 4.810 -2.796 1.00 0.00 H new ATOM 0 HB3 ALA A 44 4.510 5.464 -1.156 1.00 0.00 H new ATOM 564 N ILE A 45 1.973 6.378 -0.229 1.00 0.00 N ATOM 565 CA ILE A 45 1.034 6.440 0.931 1.00 0.00 C ATOM 566 C ILE A 45 -0.376 6.750 0.415 1.00 0.00 C ATOM 567 O ILE A 45 -1.358 6.222 0.902 1.00 0.00 O ATOM 568 CB ILE A 45 1.481 7.532 1.915 1.00 0.00 C ATOM 569 CG1 ILE A 45 2.769 7.081 2.617 1.00 0.00 C ATOM 570 CG2 ILE A 45 0.383 7.765 2.960 1.00 0.00 C ATOM 571 CD1 ILE A 45 3.328 8.219 3.483 1.00 0.00 C ATOM 0 H ILE A 45 2.750 7.038 -0.202 1.00 0.00 H new ATOM 0 HA ILE A 45 1.034 5.482 1.451 1.00 0.00 H new ATOM 0 HB ILE A 45 1.663 8.460 1.373 1.00 0.00 H new ATOM 0 HG12 ILE A 45 2.567 6.208 3.237 1.00 0.00 H new ATOM 0 HG13 ILE A 45 3.510 6.781 1.876 1.00 0.00 H new ATOM 0 HG21 ILE A 45 0.702 8.540 3.657 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -0.533 8.081 2.461 1.00 0.00 H new ATOM 0 HG23 ILE A 45 0.198 6.840 3.506 1.00 0.00 H new ATOM 0 HD11 ILE A 45 4.242 7.886 3.976 1.00 0.00 H new ATOM 0 HD12 ILE A 45 3.549 9.081 2.853 1.00 0.00 H new ATOM 0 HD13 ILE A 45 2.591 8.499 4.236 1.00 0.00 H new ATOM 583 N THR A 46 -0.483 7.606 -0.566 1.00 0.00 N ATOM 584 CA THR A 46 -1.824 7.953 -1.113 1.00 0.00 C ATOM 585 C THR A 46 -2.555 6.667 -1.511 1.00 0.00 C ATOM 586 O THR A 46 -3.579 6.330 -0.956 1.00 0.00 O ATOM 587 CB THR A 46 -1.646 8.884 -2.333 1.00 0.00 C ATOM 588 OG1 THR A 46 -1.546 10.230 -1.883 1.00 0.00 O ATOM 589 CG2 THR A 46 -2.834 8.763 -3.301 1.00 0.00 C ATOM 0 H THR A 46 0.303 8.080 -1.012 1.00 0.00 H new ATOM 0 HA THR A 46 -2.418 8.471 -0.360 1.00 0.00 H new ATOM 0 HB THR A 46 -0.739 8.590 -2.861 1.00 0.00 H new ATOM 0 HG1 THR A 46 -1.431 10.825 -2.653 1.00 0.00 H new ATOM 0 HG21 THR A 46 -2.681 9.430 -4.150 1.00 0.00 H new ATOM 0 HG22 THR A 46 -2.911 7.735 -3.656 1.00 0.00 H new ATOM 0 HG23 THR A 46 -3.754 9.038 -2.785 1.00 0.00 H new ATOM 597 N GLU A 47 -2.039 5.951 -2.468 1.00 0.00 N ATOM 598 CA GLU A 47 -2.715 4.697 -2.910 1.00 0.00 C ATOM 599 C GLU A 47 -2.965 3.799 -1.706 1.00 0.00 C ATOM 600 O GLU A 47 -3.993 3.162 -1.596 1.00 0.00 O ATOM 601 CB GLU A 47 -1.814 3.969 -3.903 1.00 0.00 C ATOM 602 CG GLU A 47 -1.354 4.950 -4.974 1.00 0.00 C ATOM 603 CD GLU A 47 -0.764 4.180 -6.157 1.00 0.00 C ATOM 604 OE1 GLU A 47 -1.411 3.255 -6.617 1.00 0.00 O ATOM 605 OE2 GLU A 47 0.326 4.528 -6.581 1.00 0.00 O ATOM 0 H GLU A 47 -1.178 6.178 -2.965 1.00 0.00 H new ATOM 0 HA GLU A 47 -3.667 4.942 -3.382 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -0.953 3.545 -3.387 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.353 3.139 -4.360 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -2.193 5.560 -5.307 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -0.609 5.630 -4.562 1.00 0.00 H new ATOM 612 N ALA A 48 -2.044 3.752 -0.797 1.00 0.00 N ATOM 613 CA ALA A 48 -2.243 2.901 0.409 1.00 0.00 C ATOM 614 C ALA A 48 -3.539 3.330 1.112 1.00 0.00 C ATOM 615 O ALA A 48 -4.361 2.514 1.479 1.00 0.00 O ATOM 616 CB ALA A 48 -1.056 3.096 1.357 1.00 0.00 C ATOM 0 H ALA A 48 -1.162 4.263 -0.831 1.00 0.00 H new ATOM 0 HA ALA A 48 -2.312 1.852 0.122 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -1.193 2.477 2.243 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -0.135 2.807 0.851 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -0.994 4.143 1.652 1.00 0.00 H new ATOM 622 N ILE A 49 -3.718 4.612 1.303 1.00 0.00 N ATOM 623 CA ILE A 49 -4.946 5.123 1.990 1.00 0.00 C ATOM 624 C ILE A 49 -6.203 4.789 1.178 1.00 0.00 C ATOM 625 O ILE A 49 -7.198 4.351 1.720 1.00 0.00 O ATOM 626 CB ILE A 49 -4.828 6.640 2.173 1.00 0.00 C ATOM 627 CG1 ILE A 49 -3.705 6.943 3.177 1.00 0.00 C ATOM 628 CG2 ILE A 49 -6.152 7.203 2.702 1.00 0.00 C ATOM 629 CD1 ILE A 49 -3.248 8.394 3.016 1.00 0.00 C ATOM 0 H ILE A 49 -3.060 5.335 1.010 1.00 0.00 H new ATOM 0 HA ILE A 49 -5.033 4.641 2.964 1.00 0.00 H new ATOM 0 HB ILE A 49 -4.599 7.104 1.214 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -4.058 6.773 4.194 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -2.866 6.267 3.014 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -6.063 8.282 2.831 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -6.949 6.987 1.991 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -6.386 6.741 3.661 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -2.452 8.606 3.729 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -2.878 8.549 2.002 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -4.088 9.063 3.201 1.00 0.00 H new ATOM 641 N GLN A 50 -6.177 4.992 -0.109 1.00 0.00 N ATOM 642 CA GLN A 50 -7.386 4.677 -0.924 1.00 0.00 C ATOM 643 C GLN A 50 -7.733 3.212 -0.711 1.00 0.00 C ATOM 644 O GLN A 50 -8.883 2.837 -0.612 1.00 0.00 O ATOM 645 CB GLN A 50 -7.095 4.906 -2.409 1.00 0.00 C ATOM 646 CG GLN A 50 -6.499 6.295 -2.607 1.00 0.00 C ATOM 647 CD GLN A 50 -7.553 7.353 -2.276 1.00 0.00 C ATOM 648 OE1 GLN A 50 -7.372 8.147 -1.374 1.00 0.00 O ATOM 649 NE2 GLN A 50 -8.656 7.396 -2.973 1.00 0.00 N ATOM 0 H GLN A 50 -5.380 5.359 -0.629 1.00 0.00 H new ATOM 0 HA GLN A 50 -8.211 5.321 -0.621 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -6.403 4.147 -2.775 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -8.013 4.807 -2.989 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -5.626 6.423 -1.967 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -6.160 6.414 -3.636 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -8.807 6.729 -3.730 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -9.367 8.096 -2.761 1.00 0.00 H new ATOM 658 N ALA A 51 -6.735 2.382 -0.633 1.00 0.00 N ATOM 659 CA ALA A 51 -6.989 0.934 -0.416 1.00 0.00 C ATOM 660 C ALA A 51 -7.613 0.739 0.966 1.00 0.00 C ATOM 661 O ALA A 51 -8.463 -0.107 1.161 1.00 0.00 O ATOM 662 CB ALA A 51 -5.671 0.160 -0.509 1.00 0.00 C ATOM 0 H ALA A 51 -5.752 2.644 -0.710 1.00 0.00 H new ATOM 0 HA ALA A 51 -7.672 0.560 -1.179 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -5.860 -0.901 -0.349 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -5.232 0.306 -1.496 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -4.981 0.524 0.252 1.00 0.00 H new ATOM 668 N ASN A 52 -7.202 1.523 1.926 1.00 0.00 N ATOM 669 CA ASN A 52 -7.769 1.392 3.293 1.00 0.00 C ATOM 670 C ASN A 52 -9.244 1.798 3.281 1.00 0.00 C ATOM 671 O ASN A 52 -10.074 1.170 3.908 1.00 0.00 O ATOM 672 CB ASN A 52 -6.987 2.304 4.240 1.00 0.00 C ATOM 673 CG ASN A 52 -5.667 1.633 4.626 1.00 0.00 C ATOM 674 OD1 ASN A 52 -5.662 0.595 5.256 1.00 0.00 O ATOM 675 ND2 ASN A 52 -4.539 2.187 4.271 1.00 0.00 N ATOM 0 H ASN A 52 -6.495 2.250 1.819 1.00 0.00 H new ATOM 0 HA ASN A 52 -7.691 0.358 3.629 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -6.792 3.263 3.759 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -7.577 2.509 5.133 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -3.654 1.748 4.523 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -4.543 3.059 3.742 1.00 0.00 H new ATOM 682 N ILE A 53 -9.583 2.837 2.570 1.00 0.00 N ATOM 683 CA ILE A 53 -11.011 3.258 2.527 1.00 0.00 C ATOM 684 C ILE A 53 -11.802 2.206 1.757 1.00 0.00 C ATOM 685 O ILE A 53 -12.979 2.009 1.979 1.00 0.00 O ATOM 686 CB ILE A 53 -11.142 4.609 1.822 1.00 0.00 C ATOM 687 CG1 ILE A 53 -10.291 5.651 2.552 1.00 0.00 C ATOM 688 CG2 ILE A 53 -12.605 5.051 1.844 1.00 0.00 C ATOM 689 CD1 ILE A 53 -10.162 6.911 1.690 1.00 0.00 C ATOM 0 H ILE A 53 -8.940 3.408 2.022 1.00 0.00 H new ATOM 0 HA ILE A 53 -11.395 3.355 3.542 1.00 0.00 H new ATOM 0 HB ILE A 53 -10.800 4.515 0.791 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -10.747 5.900 3.510 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -9.303 5.243 2.766 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -12.702 6.014 1.342 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -13.217 4.310 1.329 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -12.941 5.145 2.877 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -9.555 7.650 2.214 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -9.686 6.657 0.743 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -11.152 7.324 1.499 1.00 0.00 H new