USER MOD reduce.3.24.130724 H: found=0, std=0, add=472, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 473 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 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= 0 K(o=0,f=-0.69) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 147:sc= 0 (180deg=-0.0156) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 30:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ -133:sc= -0.439 (180deg=-2.4!) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 GLN : amide:sc= -0.0333 X(o=-0.033,f=-0.51) USER MOD Single : A 41 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 HIS : no HD1:sc= -0.0792 K(o=-0.079,f=-1.8!) USER MOD Single : A 48 HIS : no HD1:sc= -0.595 X(o=-0.6,f=-0.6) USER MOD Single : A 57 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 7.044 -8.955 -8.564 1.00 0.00 N ATOM 60 CA GLY A 7 5.991 -8.463 -7.695 1.00 0.00 C ATOM 61 C GLY A 7 4.610 -8.874 -8.166 1.00 0.00 C ATOM 62 O GLY A 7 4.471 -9.558 -9.180 1.00 0.00 O ATOM 0 HA2 GLY A 7 6.153 -8.838 -6.685 1.00 0.00 H new ATOM 0 HA3 GLY A 7 6.045 -7.376 -7.644 1.00 0.00 H new ATOM 66 N ARG A 8 3.586 -8.456 -7.429 1.00 0.00 N ATOM 67 CA ARG A 8 2.210 -8.787 -7.776 1.00 0.00 C ATOM 68 C ARG A 8 1.371 -7.523 -7.940 1.00 0.00 C ATOM 69 O ARG A 8 1.553 -6.532 -7.232 1.00 0.00 O ATOM 70 CB ARG A 8 1.592 -9.685 -6.703 1.00 0.00 C ATOM 71 CG ARG A 8 2.169 -11.092 -6.680 1.00 0.00 C ATOM 72 CD ARG A 8 1.768 -11.838 -5.417 1.00 0.00 C ATOM 73 NE ARG A 8 1.764 -13.285 -5.614 1.00 0.00 N ATOM 74 CZ ARG A 8 1.414 -14.154 -4.672 1.00 0.00 C ATOM 75 NH1 ARG A 8 1.042 -13.724 -3.474 1.00 0.00 N ATOM 76 NH2 ARG A 8 1.436 -15.455 -4.927 1.00 0.00 N ATOM 0 H ARG A 8 3.684 -7.887 -6.588 1.00 0.00 H new ATOM 0 HA ARG A 8 2.221 -9.322 -8.726 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.740 -9.225 -5.726 1.00 0.00 H new ATOM 0 HB3 ARG A 8 0.516 -9.745 -6.867 1.00 0.00 H new ATOM 0 HG2 ARG A 8 1.823 -11.643 -7.555 1.00 0.00 H new ATOM 0 HG3 ARG A 8 3.256 -11.042 -6.745 1.00 0.00 H new ATOM 0 HD2 ARG A 8 2.457 -11.584 -4.612 1.00 0.00 H new ATOM 0 HD3 ARG A 8 0.776 -11.512 -5.103 1.00 0.00 H new ATOM 0 HE ARG A 8 2.045 -13.648 -6.525 1.00 0.00 H new ATOM 0 HH11 ARG A 8 1.024 -12.724 -3.274 1.00 0.00 H new ATOM 0 HH12 ARG A 8 0.774 -14.393 -2.753 1.00 0.00 H new ATOM 0 HH21 ARG A 8 1.722 -15.790 -5.847 1.00 0.00 H new ATOM 0 HH22 ARG A 8 1.167 -16.121 -4.203 1.00 0.00 H new ATOM 90 N PRO A 9 0.431 -7.556 -8.896 1.00 0.00 N ATOM 91 CA PRO A 9 -0.454 -6.421 -9.176 1.00 0.00 C ATOM 92 C PRO A 9 -1.461 -6.182 -8.057 1.00 0.00 C ATOM 93 O PRO A 9 -2.162 -7.101 -7.633 1.00 0.00 O ATOM 94 CB PRO A 9 -1.171 -6.839 -10.462 1.00 0.00 C ATOM 95 CG PRO A 9 -1.132 -8.329 -10.450 1.00 0.00 C ATOM 96 CD PRO A 9 0.160 -8.704 -9.778 1.00 0.00 C ATOM 0 HA PRO A 9 0.098 -5.485 -9.265 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.196 -6.470 -10.482 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -0.671 -6.437 -11.343 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -1.986 -8.737 -9.909 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -1.175 -8.729 -11.463 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.065 -9.631 -9.213 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.961 -8.853 -10.502 1.00 0.00 H new ATOM 104 N ALA A 10 -1.529 -4.943 -7.582 1.00 0.00 N ATOM 105 CA ALA A 10 -2.453 -4.583 -6.514 1.00 0.00 C ATOM 106 C ALA A 10 -3.061 -3.205 -6.754 1.00 0.00 C ATOM 107 O ALA A 10 -2.351 -2.250 -7.069 1.00 0.00 O ATOM 108 CB ALA A 10 -1.745 -4.623 -5.168 1.00 0.00 C ATOM 0 H ALA A 10 -0.955 -4.171 -7.920 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.263 -5.312 -6.508 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.447 -4.352 -4.379 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.366 -5.629 -4.986 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -0.914 -3.917 -5.173 1.00 0.00 H new ATOM 114 N ARG A 11 -4.378 -3.110 -6.605 1.00 0.00 N ATOM 115 CA ARG A 11 -5.081 -1.849 -6.807 1.00 0.00 C ATOM 116 C ARG A 11 -5.457 -1.215 -5.471 1.00 0.00 C ATOM 117 O ARG A 11 -5.799 -1.913 -4.517 1.00 0.00 O ATOM 118 CB ARG A 11 -6.338 -2.071 -7.651 1.00 0.00 C ATOM 119 CG ARG A 11 -7.195 -0.826 -7.804 1.00 0.00 C ATOM 120 CD ARG A 11 -8.540 -1.150 -8.438 1.00 0.00 C ATOM 121 NE ARG A 11 -9.458 -0.015 -8.383 1.00 0.00 N ATOM 122 CZ ARG A 11 -10.546 0.086 -9.138 1.00 0.00 C ATOM 123 NH1 ARG A 11 -10.851 -0.875 -10.000 1.00 0.00 N ATOM 124 NH2 ARG A 11 -11.333 1.149 -9.031 1.00 0.00 N ATOM 0 H ARG A 11 -4.980 -3.891 -6.345 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.412 -1.170 -7.335 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.044 -2.424 -8.640 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -6.936 -2.860 -7.196 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -7.353 -0.369 -6.827 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -6.669 -0.094 -8.417 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -8.390 -1.445 -9.477 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -8.986 -2.003 -7.926 1.00 0.00 H new ATOM 0 HE ARG A 11 -9.252 0.741 -7.730 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -10.249 -1.694 -10.084 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -11.687 -0.795 -10.578 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -11.103 1.890 -8.368 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -12.168 1.226 -9.611 1.00 0.00 H new ATOM 138 N ALA A 12 -5.390 0.111 -5.411 1.00 0.00 N ATOM 139 CA ALA A 12 -5.725 0.838 -4.194 1.00 0.00 C ATOM 140 C ALA A 12 -7.220 1.129 -4.121 1.00 0.00 C ATOM 141 O ALA A 12 -7.732 1.990 -4.838 1.00 0.00 O ATOM 142 CB ALA A 12 -4.929 2.133 -4.116 1.00 0.00 C ATOM 0 H ALA A 12 -5.107 0.703 -6.192 1.00 0.00 H new ATOM 0 HA ALA A 12 -5.462 0.211 -3.342 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -5.190 2.666 -3.201 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -3.863 1.905 -4.112 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.163 2.757 -4.979 1.00 0.00 H new ATOM 148 N LYS A 13 -7.918 0.406 -3.252 1.00 0.00 N ATOM 149 CA LYS A 13 -9.355 0.586 -3.085 1.00 0.00 C ATOM 150 C LYS A 13 -9.668 1.967 -2.517 1.00 0.00 C ATOM 151 O LYS A 13 -10.679 2.577 -2.864 1.00 0.00 O ATOM 152 CB LYS A 13 -9.922 -0.497 -2.163 1.00 0.00 C ATOM 153 CG LYS A 13 -9.882 -1.890 -2.766 1.00 0.00 C ATOM 154 CD LYS A 13 -11.001 -2.764 -2.224 1.00 0.00 C ATOM 155 CE LYS A 13 -10.731 -3.188 -0.788 1.00 0.00 C ATOM 156 NZ LYS A 13 -11.798 -4.086 -0.266 1.00 0.00 N ATOM 0 H LYS A 13 -7.511 -0.311 -2.652 1.00 0.00 H new ATOM 0 HA LYS A 13 -9.823 0.501 -4.066 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.360 -0.498 -1.229 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -10.953 -0.247 -1.914 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.966 -1.821 -3.851 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.920 -2.354 -2.550 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -11.945 -2.221 -2.273 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -11.110 -3.649 -2.851 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -9.769 -3.697 -0.734 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -10.659 -2.303 -0.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -11.578 -4.353 0.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -12.712 -3.591 -0.293 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -11.850 -4.942 -0.854 1.00 0.00 H new ATOM 170 N PHE A 14 -8.794 2.454 -1.643 1.00 0.00 N ATOM 171 CA PHE A 14 -8.977 3.763 -1.027 1.00 0.00 C ATOM 172 C PHE A 14 -7.683 4.571 -1.072 1.00 0.00 C ATOM 173 O PHE A 14 -6.631 4.058 -1.453 1.00 0.00 O ATOM 174 CB PHE A 14 -9.445 3.608 0.421 1.00 0.00 C ATOM 175 CG PHE A 14 -10.510 2.564 0.599 1.00 0.00 C ATOM 176 CD1 PHE A 14 -11.850 2.896 0.481 1.00 0.00 C ATOM 177 CD2 PHE A 14 -10.171 1.251 0.883 1.00 0.00 C ATOM 178 CE1 PHE A 14 -12.832 1.937 0.644 1.00 0.00 C ATOM 179 CE2 PHE A 14 -11.148 0.288 1.048 1.00 0.00 C ATOM 180 CZ PHE A 14 -12.481 0.632 0.927 1.00 0.00 C ATOM 0 H PHE A 14 -7.952 1.962 -1.345 1.00 0.00 H new ATOM 0 HA PHE A 14 -9.739 4.299 -1.592 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -8.589 3.352 1.046 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -9.824 4.566 0.776 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -12.130 3.915 0.259 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -9.131 0.977 0.977 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -13.873 2.208 0.550 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -10.870 -0.732 1.271 1.00 0.00 H new ATOM 0 HZ PHE A 14 -13.247 -0.119 1.054 1.00 0.00 H new ATOM 190 N ASP A 15 -7.770 5.838 -0.681 1.00 0.00 N ATOM 191 CA ASP A 15 -6.607 6.718 -0.676 1.00 0.00 C ATOM 192 C ASP A 15 -5.799 6.543 0.606 1.00 0.00 C ATOM 193 O ASP A 15 -6.349 6.569 1.708 1.00 0.00 O ATOM 194 CB ASP A 15 -7.044 8.176 -0.823 1.00 0.00 C ATOM 195 CG ASP A 15 -7.999 8.608 0.272 1.00 0.00 C ATOM 196 OD1 ASP A 15 -9.160 8.147 0.261 1.00 0.00 O ATOM 197 OD2 ASP A 15 -7.587 9.407 1.139 1.00 0.00 O ATOM 0 H ASP A 15 -8.634 6.278 -0.364 1.00 0.00 H new ATOM 0 HA ASP A 15 -5.975 6.449 -1.522 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -6.164 8.819 -0.808 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -7.522 8.313 -1.793 1.00 0.00 H new ATOM 202 N PHE A 16 -4.491 6.363 0.456 1.00 0.00 N ATOM 203 CA PHE A 16 -3.607 6.181 1.601 1.00 0.00 C ATOM 204 C PHE A 16 -2.597 7.321 1.695 1.00 0.00 C ATOM 205 O PHE A 16 -2.102 7.813 0.680 1.00 0.00 O ATOM 206 CB PHE A 16 -2.874 4.842 1.499 1.00 0.00 C ATOM 207 CG PHE A 16 -2.060 4.510 2.717 1.00 0.00 C ATOM 208 CD1 PHE A 16 -0.806 5.071 2.902 1.00 0.00 C ATOM 209 CD2 PHE A 16 -2.548 3.638 3.677 1.00 0.00 C ATOM 210 CE1 PHE A 16 -0.055 4.766 4.021 1.00 0.00 C ATOM 211 CE2 PHE A 16 -1.801 3.330 4.798 1.00 0.00 C ATOM 212 CZ PHE A 16 -0.553 3.896 4.971 1.00 0.00 C ATOM 0 H PHE A 16 -4.020 6.339 -0.448 1.00 0.00 H new ATOM 0 HA PHE A 16 -4.218 6.185 2.504 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -3.603 4.049 1.332 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -2.219 4.861 0.628 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -0.412 5.754 2.164 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -3.524 3.194 3.548 1.00 0.00 H new ATOM 0 HE1 PHE A 16 0.922 5.208 4.153 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -2.192 2.648 5.538 1.00 0.00 H new ATOM 0 HZ PHE A 16 0.032 3.659 5.847 1.00 0.00 H new ATOM 222 N LYS A 17 -2.295 7.737 2.920 1.00 0.00 N ATOM 223 CA LYS A 17 -1.344 8.818 3.149 1.00 0.00 C ATOM 224 C LYS A 17 -0.119 8.313 3.905 1.00 0.00 C ATOM 225 O LYS A 17 -0.230 7.817 5.025 1.00 0.00 O ATOM 226 CB LYS A 17 -2.009 9.952 3.933 1.00 0.00 C ATOM 227 CG LYS A 17 -2.755 10.942 3.056 1.00 0.00 C ATOM 228 CD LYS A 17 -2.812 12.320 3.694 1.00 0.00 C ATOM 229 CE LYS A 17 -3.887 12.392 4.768 1.00 0.00 C ATOM 230 NZ LYS A 17 -3.679 13.549 5.683 1.00 0.00 N ATOM 0 H LYS A 17 -2.696 7.341 3.770 1.00 0.00 H new ATOM 0 HA LYS A 17 -1.021 9.196 2.179 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -2.704 9.524 4.655 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -1.247 10.485 4.501 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.265 11.010 2.085 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -3.768 10.580 2.878 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -1.843 12.560 4.131 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -3.011 13.069 2.928 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.867 12.473 4.297 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -3.886 11.467 5.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -4.432 13.564 6.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -2.755 13.459 6.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -3.705 14.433 5.136 1.00 0.00 H new ATOM 244 N ALA A 18 1.049 8.445 3.284 1.00 0.00 N ATOM 245 CA ALA A 18 2.295 8.005 3.899 1.00 0.00 C ATOM 246 C ALA A 18 2.943 9.135 4.693 1.00 0.00 C ATOM 247 O ALA A 18 3.410 10.119 4.121 1.00 0.00 O ATOM 248 CB ALA A 18 3.253 7.486 2.838 1.00 0.00 C ATOM 0 H ALA A 18 1.158 8.853 2.356 1.00 0.00 H new ATOM 0 HA ALA A 18 2.064 7.195 4.591 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.179 7.161 3.312 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.797 6.644 2.317 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.470 8.280 2.124 1.00 0.00 H new ATOM 254 N GLN A 19 2.967 8.985 6.014 1.00 0.00 N ATOM 255 CA GLN A 19 3.556 9.994 6.885 1.00 0.00 C ATOM 256 C GLN A 19 5.069 10.057 6.700 1.00 0.00 C ATOM 257 O GLN A 19 5.662 11.136 6.700 1.00 0.00 O ATOM 258 CB GLN A 19 3.222 9.694 8.348 1.00 0.00 C ATOM 259 CG GLN A 19 3.425 8.238 8.732 1.00 0.00 C ATOM 260 CD GLN A 19 3.347 8.013 10.229 1.00 0.00 C ATOM 261 OE1 GLN A 19 2.874 8.871 10.974 1.00 0.00 O ATOM 262 NE2 GLN A 19 3.813 6.853 10.678 1.00 0.00 N ATOM 0 H GLN A 19 2.586 8.175 6.503 1.00 0.00 H new ATOM 0 HA GLN A 19 3.134 10.962 6.614 1.00 0.00 H new ATOM 0 HB2 GLN A 19 3.842 10.320 8.989 1.00 0.00 H new ATOM 0 HB3 GLN A 19 2.185 9.970 8.539 1.00 0.00 H new ATOM 0 HG2 GLN A 19 2.670 7.627 8.237 1.00 0.00 H new ATOM 0 HG3 GLN A 19 4.396 7.902 8.368 1.00 0.00 H new ATOM 0 HE21 GLN A 19 4.197 6.170 10.025 1.00 0.00 H new ATOM 0 HE22 GLN A 19 3.787 6.645 11.676 1.00 0.00 H new ATOM 271 N THR A 20 5.690 8.892 6.543 1.00 0.00 N ATOM 272 CA THR A 20 7.133 8.813 6.359 1.00 0.00 C ATOM 273 C THR A 20 7.500 7.742 5.339 1.00 0.00 C ATOM 274 O THR A 20 6.635 7.013 4.850 1.00 0.00 O ATOM 275 CB THR A 20 7.853 8.510 7.686 1.00 0.00 C ATOM 276 OG1 THR A 20 7.772 7.111 7.980 1.00 0.00 O ATOM 277 CG2 THR A 20 7.243 9.309 8.828 1.00 0.00 C ATOM 0 H THR A 20 5.215 7.989 6.540 1.00 0.00 H new ATOM 0 HA THR A 20 7.458 9.787 5.992 1.00 0.00 H new ATOM 0 HB THR A 20 8.899 8.798 7.580 1.00 0.00 H new ATOM 0 HG1 THR A 20 8.234 6.927 8.825 1.00 0.00 H new ATOM 0 HG21 THR A 20 7.768 9.078 9.755 1.00 0.00 H new ATOM 0 HG22 THR A 20 7.333 10.374 8.616 1.00 0.00 H new ATOM 0 HG23 THR A 20 6.190 9.048 8.933 1.00 0.00 H new ATOM 285 N LEU A 21 8.786 7.650 5.021 1.00 0.00 N ATOM 286 CA LEU A 21 9.268 6.665 4.058 1.00 0.00 C ATOM 287 C LEU A 21 8.706 5.281 4.367 1.00 0.00 C ATOM 288 O LEU A 21 8.179 4.602 3.485 1.00 0.00 O ATOM 289 CB LEU A 21 10.797 6.620 4.067 1.00 0.00 C ATOM 290 CG LEU A 21 11.455 5.931 2.871 1.00 0.00 C ATOM 291 CD1 LEU A 21 11.391 6.822 1.640 1.00 0.00 C ATOM 292 CD2 LEU A 21 12.897 5.566 3.192 1.00 0.00 C ATOM 0 H LEU A 21 9.514 8.245 5.416 1.00 0.00 H new ATOM 0 HA LEU A 21 8.925 6.964 3.067 1.00 0.00 H new ATOM 0 HB2 LEU A 21 11.170 7.643 4.122 1.00 0.00 H new ATOM 0 HB3 LEU A 21 11.120 6.113 4.976 1.00 0.00 H new ATOM 0 HG LEU A 21 10.907 5.013 2.659 1.00 0.00 H new ATOM 0 HD11 LEU A 21 11.864 6.315 0.799 1.00 0.00 H new ATOM 0 HD12 LEU A 21 10.350 7.033 1.397 1.00 0.00 H new ATOM 0 HD13 LEU A 21 11.913 7.757 1.840 1.00 0.00 H new ATOM 0 HD21 LEU A 21 13.349 5.077 2.329 1.00 0.00 H new ATOM 0 HD22 LEU A 21 13.457 6.470 3.431 1.00 0.00 H new ATOM 0 HD23 LEU A 21 12.920 4.889 4.046 1.00 0.00 H new ATOM 304 N LYS A 22 8.819 4.869 5.625 1.00 0.00 N ATOM 305 CA LYS A 22 8.319 3.568 6.053 1.00 0.00 C ATOM 306 C LYS A 22 7.044 3.201 5.300 1.00 0.00 C ATOM 307 O LYS A 22 6.923 2.099 4.768 1.00 0.00 O ATOM 308 CB LYS A 22 8.052 3.572 7.559 1.00 0.00 C ATOM 309 CG LYS A 22 8.238 2.213 8.213 1.00 0.00 C ATOM 310 CD LYS A 22 7.051 1.302 7.954 1.00 0.00 C ATOM 311 CE LYS A 22 7.015 0.139 8.934 1.00 0.00 C ATOM 312 NZ LYS A 22 8.141 -0.810 8.710 1.00 0.00 N ATOM 0 H LYS A 22 9.253 5.418 6.367 1.00 0.00 H new ATOM 0 HA LYS A 22 9.080 2.821 5.828 1.00 0.00 H new ATOM 0 HB2 LYS A 22 8.719 4.290 8.036 1.00 0.00 H new ATOM 0 HB3 LYS A 22 7.033 3.916 7.738 1.00 0.00 H new ATOM 0 HG2 LYS A 22 9.146 1.746 7.832 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.372 2.341 9.287 1.00 0.00 H new ATOM 0 HD2 LYS A 22 6.127 1.875 8.034 1.00 0.00 H new ATOM 0 HD3 LYS A 22 7.101 0.919 6.935 1.00 0.00 H new ATOM 0 HE2 LYS A 22 7.060 0.522 9.954 1.00 0.00 H new ATOM 0 HE3 LYS A 22 6.068 -0.391 8.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 8.081 -1.588 9.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 8.084 -1.195 7.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 9.045 -0.310 8.830 1.00 0.00 H new ATOM 326 N GLU A 23 6.097 4.133 5.260 1.00 0.00 N ATOM 327 CA GLU A 23 4.831 3.906 4.572 1.00 0.00 C ATOM 328 C GLU A 23 4.855 4.518 3.174 1.00 0.00 C ATOM 329 O GLU A 23 5.614 5.450 2.905 1.00 0.00 O ATOM 330 CB GLU A 23 3.673 4.496 5.379 1.00 0.00 C ATOM 331 CG GLU A 23 3.071 3.523 6.379 1.00 0.00 C ATOM 332 CD GLU A 23 2.265 4.220 7.458 1.00 0.00 C ATOM 333 OE1 GLU A 23 1.300 4.933 7.109 1.00 0.00 O ATOM 334 OE2 GLU A 23 2.598 4.053 8.650 1.00 0.00 O ATOM 0 H GLU A 23 6.182 5.051 5.695 1.00 0.00 H new ATOM 0 HA GLU A 23 4.686 2.830 4.477 1.00 0.00 H new ATOM 0 HB2 GLU A 23 4.025 5.380 5.911 1.00 0.00 H new ATOM 0 HB3 GLU A 23 2.894 4.827 4.692 1.00 0.00 H new ATOM 0 HG2 GLU A 23 2.431 2.816 5.852 1.00 0.00 H new ATOM 0 HG3 GLU A 23 3.870 2.945 6.844 1.00 0.00 H new ATOM 341 N LEU A 24 4.019 3.987 2.288 1.00 0.00 N ATOM 342 CA LEU A 24 3.943 4.480 0.917 1.00 0.00 C ATOM 343 C LEU A 24 2.547 5.008 0.605 1.00 0.00 C ATOM 344 O LEU A 24 1.535 4.372 0.901 1.00 0.00 O ATOM 345 CB LEU A 24 4.312 3.368 -0.066 1.00 0.00 C ATOM 346 CG LEU A 24 4.033 3.657 -1.542 1.00 0.00 C ATOM 347 CD1 LEU A 24 5.151 4.493 -2.143 1.00 0.00 C ATOM 348 CD2 LEU A 24 3.860 2.358 -2.316 1.00 0.00 C ATOM 0 H LEU A 24 3.385 3.215 2.494 1.00 0.00 H new ATOM 0 HA LEU A 24 4.653 5.300 0.812 1.00 0.00 H new ATOM 0 HB2 LEU A 24 5.374 3.149 0.046 1.00 0.00 H new ATOM 0 HB3 LEU A 24 3.769 2.466 0.216 1.00 0.00 H new ATOM 0 HG LEU A 24 3.105 4.225 -1.612 1.00 0.00 H new ATOM 0 HD11 LEU A 24 4.935 4.688 -3.193 1.00 0.00 H new ATOM 0 HD12 LEU A 24 5.227 5.439 -1.606 1.00 0.00 H new ATOM 0 HD13 LEU A 24 6.094 3.952 -2.061 1.00 0.00 H new ATOM 0 HD21 LEU A 24 3.662 2.583 -3.364 1.00 0.00 H new ATOM 0 HD22 LEU A 24 4.770 1.764 -2.238 1.00 0.00 H new ATOM 0 HD23 LEU A 24 3.023 1.796 -1.901 1.00 0.00 H new ATOM 360 N PRO A 25 2.489 6.199 -0.010 1.00 0.00 N ATOM 361 CA PRO A 25 1.222 6.838 -0.378 1.00 0.00 C ATOM 362 C PRO A 25 0.513 6.107 -1.513 1.00 0.00 C ATOM 363 O PRO A 25 1.137 5.720 -2.502 1.00 0.00 O ATOM 364 CB PRO A 25 1.649 8.238 -0.828 1.00 0.00 C ATOM 365 CG PRO A 25 3.062 8.079 -1.272 1.00 0.00 C ATOM 366 CD PRO A 25 3.655 7.013 -0.393 1.00 0.00 C ATOM 0 HA PRO A 25 0.511 6.839 0.448 1.00 0.00 H new ATOM 0 HB2 PRO A 25 1.018 8.603 -1.639 1.00 0.00 H new ATOM 0 HB3 PRO A 25 1.569 8.957 -0.013 1.00 0.00 H new ATOM 0 HG2 PRO A 25 3.111 7.791 -2.322 1.00 0.00 H new ATOM 0 HG3 PRO A 25 3.610 9.016 -1.173 1.00 0.00 H new ATOM 0 HD2 PRO A 25 4.400 6.422 -0.925 1.00 0.00 H new ATOM 0 HD3 PRO A 25 4.150 7.441 0.479 1.00 0.00 H new ATOM 374 N LEU A 26 -0.794 5.922 -1.365 1.00 0.00 N ATOM 375 CA LEU A 26 -1.590 5.237 -2.379 1.00 0.00 C ATOM 376 C LEU A 26 -2.803 6.072 -2.774 1.00 0.00 C ATOM 377 O LEU A 26 -3.267 6.913 -2.005 1.00 0.00 O ATOM 378 CB LEU A 26 -2.043 3.871 -1.863 1.00 0.00 C ATOM 379 CG LEU A 26 -0.944 2.967 -1.302 1.00 0.00 C ATOM 380 CD1 LEU A 26 -1.550 1.742 -0.633 1.00 0.00 C ATOM 381 CD2 LEU A 26 0.020 2.552 -2.405 1.00 0.00 C ATOM 0 H LEU A 26 -1.326 6.236 -0.553 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.966 5.096 -3.262 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.789 4.028 -1.084 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -2.539 3.343 -2.678 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.387 3.528 -0.551 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.753 1.111 -0.240 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -2.199 2.057 0.184 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.132 1.179 -1.363 1.00 0.00 H new ATOM 0 HD21 LEU A 26 0.795 1.909 -1.988 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -0.524 2.010 -3.178 1.00 0.00 H new ATOM 0 HD23 LEU A 26 0.480 3.440 -2.839 1.00 0.00 H new ATOM 393 N GLN A 27 -3.314 5.832 -3.978 1.00 0.00 N ATOM 394 CA GLN A 27 -4.475 6.561 -4.474 1.00 0.00 C ATOM 395 C GLN A 27 -5.517 5.604 -5.041 1.00 0.00 C ATOM 396 O GLN A 27 -5.178 4.579 -5.633 1.00 0.00 O ATOM 397 CB GLN A 27 -4.052 7.567 -5.546 1.00 0.00 C ATOM 398 CG GLN A 27 -3.640 8.918 -4.985 1.00 0.00 C ATOM 399 CD GLN A 27 -3.206 9.891 -6.064 1.00 0.00 C ATOM 400 OE1 GLN A 27 -2.013 10.076 -6.306 1.00 0.00 O ATOM 401 NE2 GLN A 27 -4.175 10.519 -6.719 1.00 0.00 N ATOM 0 H GLN A 27 -2.942 5.139 -4.627 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.920 7.099 -3.637 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -3.221 7.151 -6.115 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -4.877 7.709 -6.244 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -4.474 9.346 -4.430 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -2.823 8.779 -4.277 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -5.151 10.335 -6.485 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -3.944 11.185 -7.456 1.00 0.00 H new ATOM 410 N LYS A 28 -6.788 5.944 -4.856 1.00 0.00 N ATOM 411 CA LYS A 28 -7.882 5.116 -5.350 1.00 0.00 C ATOM 412 C LYS A 28 -7.712 4.819 -6.836 1.00 0.00 C ATOM 413 O LYS A 28 -7.782 5.720 -7.671 1.00 0.00 O ATOM 414 CB LYS A 28 -9.224 5.810 -5.108 1.00 0.00 C ATOM 415 CG LYS A 28 -10.406 4.857 -5.082 1.00 0.00 C ATOM 416 CD LYS A 28 -11.685 5.541 -5.535 1.00 0.00 C ATOM 417 CE LYS A 28 -12.689 4.540 -6.085 1.00 0.00 C ATOM 418 NZ LYS A 28 -12.332 4.096 -7.461 1.00 0.00 N ATOM 0 H LYS A 28 -7.086 6.788 -4.367 1.00 0.00 H new ATOM 0 HA LYS A 28 -7.864 4.172 -4.805 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -9.180 6.347 -4.160 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.385 6.554 -5.889 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -10.200 4.004 -5.728 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.538 4.468 -4.072 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -12.128 6.078 -4.696 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -11.451 6.281 -6.300 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -12.737 3.674 -5.425 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -13.682 4.989 -6.094 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -12.625 3.107 -7.594 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -12.818 4.697 -8.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -11.304 4.173 -7.595 1.00 0.00 H new ATOM 432 N GLY A 29 -7.490 3.549 -7.160 1.00 0.00 N ATOM 433 CA GLY A 29 -7.314 3.156 -8.546 1.00 0.00 C ATOM 434 C GLY A 29 -5.865 3.214 -8.987 1.00 0.00 C ATOM 435 O GLY A 29 -5.575 3.439 -10.162 1.00 0.00 O ATOM 0 H GLY A 29 -7.429 2.785 -6.487 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -7.692 2.143 -8.684 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -7.911 3.808 -9.184 1.00 0.00 H new ATOM 439 N ASP A 30 -4.953 3.012 -8.042 1.00 0.00 N ATOM 440 CA ASP A 30 -3.526 3.042 -8.339 1.00 0.00 C ATOM 441 C ASP A 30 -2.950 1.631 -8.386 1.00 0.00 C ATOM 442 O ASP A 30 -3.070 0.869 -7.426 1.00 0.00 O ATOM 443 CB ASP A 30 -2.783 3.875 -7.292 1.00 0.00 C ATOM 444 CG ASP A 30 -2.864 5.363 -7.571 1.00 0.00 C ATOM 445 OD1 ASP A 30 -3.993 5.879 -7.713 1.00 0.00 O ATOM 446 OD2 ASP A 30 -1.800 6.010 -7.647 1.00 0.00 O ATOM 0 H ASP A 30 -5.177 2.826 -7.064 1.00 0.00 H new ATOM 0 HA ASP A 30 -3.394 3.501 -9.319 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -3.200 3.670 -6.306 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -1.737 3.570 -7.265 1.00 0.00 H new ATOM 451 N ILE A 31 -2.326 1.288 -9.508 1.00 0.00 N ATOM 452 CA ILE A 31 -1.732 -0.032 -9.679 1.00 0.00 C ATOM 453 C ILE A 31 -0.331 -0.086 -9.081 1.00 0.00 C ATOM 454 O ILE A 31 0.548 0.688 -9.460 1.00 0.00 O ATOM 455 CB ILE A 31 -1.659 -0.427 -11.166 1.00 0.00 C ATOM 456 CG1 ILE A 31 -3.059 -0.435 -11.784 1.00 0.00 C ATOM 457 CG2 ILE A 31 -0.998 -1.789 -11.320 1.00 0.00 C ATOM 458 CD1 ILE A 31 -4.005 -1.415 -11.124 1.00 0.00 C ATOM 0 H ILE A 31 -2.219 1.906 -10.312 1.00 0.00 H new ATOM 0 HA ILE A 31 -2.375 -0.738 -9.154 1.00 0.00 H new ATOM 0 HB ILE A 31 -1.054 0.311 -11.693 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -3.482 0.567 -11.718 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -2.978 -0.678 -12.844 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -0.954 -2.055 -12.376 1.00 0.00 H new ATOM 0 HG22 ILE A 31 0.012 -1.751 -10.913 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -1.579 -2.538 -10.782 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -4.978 -1.367 -11.613 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -3.604 -2.424 -11.213 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -4.116 -1.160 -10.070 1.00 0.00 H new ATOM 470 N VAL A 32 -0.129 -1.007 -8.144 1.00 0.00 N ATOM 471 CA VAL A 32 1.167 -1.165 -7.494 1.00 0.00 C ATOM 472 C VAL A 32 1.667 -2.601 -7.607 1.00 0.00 C ATOM 473 O VAL A 32 0.892 -3.520 -7.875 1.00 0.00 O ATOM 474 CB VAL A 32 1.101 -0.772 -6.007 1.00 0.00 C ATOM 475 CG1 VAL A 32 0.724 0.695 -5.858 1.00 0.00 C ATOM 476 CG2 VAL A 32 0.115 -1.662 -5.264 1.00 0.00 C ATOM 0 H VAL A 32 -0.846 -1.655 -7.818 1.00 0.00 H new ATOM 0 HA VAL A 32 1.861 -0.500 -8.007 1.00 0.00 H new ATOM 0 HB VAL A 32 2.088 -0.915 -5.567 1.00 0.00 H new ATOM 0 HG11 VAL A 32 0.682 0.954 -4.800 1.00 0.00 H new ATOM 0 HG12 VAL A 32 1.471 1.315 -6.354 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -0.251 0.868 -6.313 1.00 0.00 H new ATOM 0 HG21 VAL A 32 0.081 -1.370 -4.214 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -0.877 -1.553 -5.703 1.00 0.00 H new ATOM 0 HG23 VAL A 32 0.433 -2.702 -5.341 1.00 0.00 H new ATOM 486 N TYR A 33 2.966 -2.787 -7.401 1.00 0.00 N ATOM 487 CA TYR A 33 3.570 -4.112 -7.482 1.00 0.00 C ATOM 488 C TYR A 33 4.119 -4.543 -6.125 1.00 0.00 C ATOM 489 O TYR A 33 5.082 -3.965 -5.620 1.00 0.00 O ATOM 490 CB TYR A 33 4.690 -4.122 -8.524 1.00 0.00 C ATOM 491 CG TYR A 33 4.202 -4.366 -9.934 1.00 0.00 C ATOM 492 CD1 TYR A 33 3.573 -5.556 -10.277 1.00 0.00 C ATOM 493 CD2 TYR A 33 4.369 -3.405 -10.924 1.00 0.00 C ATOM 494 CE1 TYR A 33 3.126 -5.784 -11.564 1.00 0.00 C ATOM 495 CE2 TYR A 33 3.924 -3.623 -12.213 1.00 0.00 C ATOM 496 CZ TYR A 33 3.304 -4.814 -12.529 1.00 0.00 C ATOM 497 OH TYR A 33 2.860 -5.036 -13.812 1.00 0.00 O ATOM 0 H TYR A 33 3.621 -2.038 -7.177 1.00 0.00 H new ATOM 0 HA TYR A 33 2.797 -4.819 -7.783 1.00 0.00 H new ATOM 0 HB2 TYR A 33 5.215 -3.167 -8.490 1.00 0.00 H new ATOM 0 HB3 TYR A 33 5.414 -4.893 -8.260 1.00 0.00 H new ATOM 0 HD1 TYR A 33 3.431 -6.317 -9.524 1.00 0.00 H new ATOM 0 HD2 TYR A 33 4.855 -2.472 -10.681 1.00 0.00 H new ATOM 0 HE1 TYR A 33 2.640 -6.716 -11.813 1.00 0.00 H new ATOM 0 HE2 TYR A 33 4.061 -2.865 -12.970 1.00 0.00 H new ATOM 0 HH TYR A 33 3.062 -4.254 -14.368 1.00 0.00 H new ATOM 507 N ILE A 34 3.499 -5.563 -5.541 1.00 0.00 N ATOM 508 CA ILE A 34 3.926 -6.074 -4.244 1.00 0.00 C ATOM 509 C ILE A 34 5.026 -7.118 -4.400 1.00 0.00 C ATOM 510 O ILE A 34 4.836 -8.142 -5.056 1.00 0.00 O ATOM 511 CB ILE A 34 2.749 -6.697 -3.470 1.00 0.00 C ATOM 512 CG1 ILE A 34 1.625 -5.673 -3.297 1.00 0.00 C ATOM 513 CG2 ILE A 34 3.218 -7.209 -2.116 1.00 0.00 C ATOM 514 CD1 ILE A 34 0.247 -6.294 -3.229 1.00 0.00 C ATOM 0 H ILE A 34 2.700 -6.052 -5.945 1.00 0.00 H new ATOM 0 HA ILE A 34 4.312 -5.224 -3.681 1.00 0.00 H new ATOM 0 HB ILE A 34 2.362 -7.540 -4.042 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.802 -5.101 -2.386 1.00 0.00 H new ATOM 0 HG13 ILE A 34 1.656 -4.968 -4.127 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.375 -7.646 -1.581 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.989 -7.966 -2.260 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.626 -6.382 -1.536 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.500 -5.510 -3.106 1.00 0.00 H new ATOM 0 HD12 ILE A 34 0.049 -6.842 -4.150 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.198 -6.978 -2.382 1.00 0.00 H new ATOM 526 N TYR A 35 6.176 -6.852 -3.790 1.00 0.00 N ATOM 527 CA TYR A 35 7.308 -7.768 -3.861 1.00 0.00 C ATOM 528 C TYR A 35 7.235 -8.812 -2.751 1.00 0.00 C ATOM 529 O TYR A 35 7.467 -9.999 -2.982 1.00 0.00 O ATOM 530 CB TYR A 35 8.624 -6.995 -3.763 1.00 0.00 C ATOM 531 CG TYR A 35 8.769 -5.911 -4.808 1.00 0.00 C ATOM 532 CD1 TYR A 35 8.971 -6.230 -6.145 1.00 0.00 C ATOM 533 CD2 TYR A 35 8.703 -4.568 -4.458 1.00 0.00 C ATOM 534 CE1 TYR A 35 9.105 -5.244 -7.102 1.00 0.00 C ATOM 535 CE2 TYR A 35 8.834 -3.575 -5.409 1.00 0.00 C ATOM 536 CZ TYR A 35 9.035 -3.918 -6.729 1.00 0.00 C ATOM 537 OH TYR A 35 9.167 -2.932 -7.680 1.00 0.00 O ATOM 0 H TYR A 35 6.349 -6.010 -3.241 1.00 0.00 H new ATOM 0 HA TYR A 35 7.267 -8.282 -4.822 1.00 0.00 H new ATOM 0 HB2 TYR A 35 8.699 -6.546 -2.773 1.00 0.00 H new ATOM 0 HB3 TYR A 35 9.455 -7.694 -3.859 1.00 0.00 H new ATOM 0 HD1 TYR A 35 9.024 -7.267 -6.441 1.00 0.00 H new ATOM 0 HD2 TYR A 35 8.547 -4.296 -3.425 1.00 0.00 H new ATOM 0 HE1 TYR A 35 9.264 -5.509 -8.137 1.00 0.00 H new ATOM 0 HE2 TYR A 35 8.779 -2.536 -5.120 1.00 0.00 H new ATOM 0 HH TYR A 35 8.833 -3.261 -8.541 1.00 0.00 H new ATOM 547 N LYS A 36 6.910 -8.361 -1.544 1.00 0.00 N ATOM 548 CA LYS A 36 6.803 -9.253 -0.396 1.00 0.00 C ATOM 549 C LYS A 36 5.706 -8.787 0.555 1.00 0.00 C ATOM 550 O LYS A 36 5.268 -7.638 0.495 1.00 0.00 O ATOM 551 CB LYS A 36 8.139 -9.326 0.346 1.00 0.00 C ATOM 552 CG LYS A 36 8.384 -8.149 1.274 1.00 0.00 C ATOM 553 CD LYS A 36 7.841 -8.415 2.668 1.00 0.00 C ATOM 554 CE LYS A 36 8.632 -7.662 3.727 1.00 0.00 C ATOM 555 NZ LYS A 36 8.556 -8.331 5.055 1.00 0.00 N ATOM 0 H LYS A 36 6.716 -7.382 -1.336 1.00 0.00 H new ATOM 0 HA LYS A 36 6.544 -10.246 -0.763 1.00 0.00 H new ATOM 0 HB2 LYS A 36 8.173 -10.248 0.926 1.00 0.00 H new ATOM 0 HB3 LYS A 36 8.948 -9.378 -0.383 1.00 0.00 H new ATOM 0 HG2 LYS A 36 9.453 -7.947 1.332 1.00 0.00 H new ATOM 0 HG3 LYS A 36 7.912 -7.256 0.863 1.00 0.00 H new ATOM 0 HD2 LYS A 36 6.793 -8.117 2.715 1.00 0.00 H new ATOM 0 HD3 LYS A 36 7.878 -9.484 2.876 1.00 0.00 H new ATOM 0 HE2 LYS A 36 9.674 -7.587 3.417 1.00 0.00 H new ATOM 0 HE3 LYS A 36 8.250 -6.644 3.810 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 8.344 -7.624 5.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 7.805 -9.050 5.039 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 9.467 -8.787 5.267 1.00 0.00 H new ATOM 569 N GLN A 37 5.268 -9.685 1.432 1.00 0.00 N ATOM 570 CA GLN A 37 4.222 -9.363 2.396 1.00 0.00 C ATOM 571 C GLN A 37 4.823 -9.014 3.754 1.00 0.00 C ATOM 572 O GLN A 37 5.446 -9.855 4.402 1.00 0.00 O ATOM 573 CB GLN A 37 3.254 -10.538 2.540 1.00 0.00 C ATOM 574 CG GLN A 37 2.248 -10.363 3.667 1.00 0.00 C ATOM 575 CD GLN A 37 1.700 -11.683 4.171 1.00 0.00 C ATOM 576 OE1 GLN A 37 0.747 -12.227 3.612 1.00 0.00 O ATOM 577 NE2 GLN A 37 2.301 -12.207 5.233 1.00 0.00 N ATOM 0 H GLN A 37 5.621 -10.640 1.495 1.00 0.00 H new ATOM 0 HA GLN A 37 3.676 -8.495 2.027 1.00 0.00 H new ATOM 0 HB2 GLN A 37 2.716 -10.672 1.601 1.00 0.00 H new ATOM 0 HB3 GLN A 37 3.826 -11.450 2.713 1.00 0.00 H new ATOM 0 HG2 GLN A 37 2.722 -9.832 4.493 1.00 0.00 H new ATOM 0 HG3 GLN A 37 1.423 -9.741 3.319 1.00 0.00 H new ATOM 0 HE21 GLN A 37 3.088 -11.722 5.665 1.00 0.00 H new ATOM 0 HE22 GLN A 37 1.976 -13.094 5.617 1.00 0.00 H new ATOM 586 N ILE A 38 4.631 -7.770 4.178 1.00 0.00 N ATOM 587 CA ILE A 38 5.154 -7.311 5.459 1.00 0.00 C ATOM 588 C ILE A 38 4.489 -8.045 6.618 1.00 0.00 C ATOM 589 O ILE A 38 5.144 -8.781 7.357 1.00 0.00 O ATOM 590 CB ILE A 38 4.948 -5.795 5.640 1.00 0.00 C ATOM 591 CG1 ILE A 38 5.712 -5.022 4.563 1.00 0.00 C ATOM 592 CG2 ILE A 38 5.395 -5.362 7.028 1.00 0.00 C ATOM 593 CD1 ILE A 38 7.162 -4.772 4.914 1.00 0.00 C ATOM 0 H ILE A 38 4.117 -7.062 3.654 1.00 0.00 H new ATOM 0 HA ILE A 38 6.222 -7.527 5.460 1.00 0.00 H new ATOM 0 HB ILE A 38 3.886 -5.573 5.536 1.00 0.00 H new ATOM 0 HG12 ILE A 38 5.664 -5.576 3.626 1.00 0.00 H new ATOM 0 HG13 ILE A 38 5.217 -4.066 4.393 1.00 0.00 H new ATOM 0 HG21 ILE A 38 5.243 -4.289 7.141 1.00 0.00 H new ATOM 0 HG22 ILE A 38 4.811 -5.892 7.780 1.00 0.00 H new ATOM 0 HG23 ILE A 38 6.452 -5.595 7.159 1.00 0.00 H new ATOM 0 HD11 ILE A 38 7.642 -4.220 4.106 1.00 0.00 H new ATOM 0 HD12 ILE A 38 7.219 -4.191 5.834 1.00 0.00 H new ATOM 0 HD13 ILE A 38 7.672 -5.725 5.055 1.00 0.00 H new ATOM 605 N ASP A 39 3.186 -7.842 6.771 1.00 0.00 N ATOM 606 CA ASP A 39 2.431 -8.487 7.839 1.00 0.00 C ATOM 607 C ASP A 39 1.190 -9.180 7.285 1.00 0.00 C ATOM 608 O ASP A 39 0.954 -9.179 6.077 1.00 0.00 O ATOM 609 CB ASP A 39 2.027 -7.461 8.899 1.00 0.00 C ATOM 610 CG ASP A 39 3.226 -6.819 9.569 1.00 0.00 C ATOM 611 OD1 ASP A 39 4.290 -7.470 9.633 1.00 0.00 O ATOM 612 OD2 ASP A 39 3.100 -5.665 10.030 1.00 0.00 O ATOM 0 H ASP A 39 2.630 -7.235 6.169 1.00 0.00 H new ATOM 0 HA ASP A 39 3.071 -9.240 8.299 1.00 0.00 H new ATOM 0 HB2 ASP A 39 1.415 -6.687 8.436 1.00 0.00 H new ATOM 0 HB3 ASP A 39 1.409 -7.947 9.654 1.00 0.00 H new ATOM 617 N GLN A 40 0.401 -9.771 8.177 1.00 0.00 N ATOM 618 CA GLN A 40 -0.815 -10.469 7.776 1.00 0.00 C ATOM 619 C GLN A 40 -1.850 -9.491 7.231 1.00 0.00 C ATOM 620 O GLN A 40 -2.817 -9.891 6.586 1.00 0.00 O ATOM 621 CB GLN A 40 -1.399 -11.240 8.961 1.00 0.00 C ATOM 622 CG GLN A 40 -2.419 -12.293 8.558 1.00 0.00 C ATOM 623 CD GLN A 40 -3.352 -12.666 9.693 1.00 0.00 C ATOM 624 OE1 GLN A 40 -3.863 -11.799 10.403 1.00 0.00 O ATOM 625 NE2 GLN A 40 -3.580 -13.962 9.871 1.00 0.00 N ATOM 0 H GLN A 40 0.582 -9.780 9.181 1.00 0.00 H new ATOM 0 HA GLN A 40 -0.556 -11.173 6.985 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -0.587 -11.722 9.506 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -1.869 -10.535 9.647 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -3.006 -11.922 7.717 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -1.897 -13.186 8.213 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -3.136 -14.647 9.259 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -4.199 -14.273 10.619 1.00 0.00 H new ATOM 634 N ASN A 41 -1.639 -8.205 7.497 1.00 0.00 N ATOM 635 CA ASN A 41 -2.555 -7.169 7.033 1.00 0.00 C ATOM 636 C ASN A 41 -1.791 -6.013 6.395 1.00 0.00 C ATOM 637 O ASN A 41 -2.286 -4.888 6.333 1.00 0.00 O ATOM 638 CB ASN A 41 -3.405 -6.653 8.196 1.00 0.00 C ATOM 639 CG ASN A 41 -4.640 -7.501 8.431 1.00 0.00 C ATOM 640 OD1 ASN A 41 -4.574 -8.548 9.076 1.00 0.00 O ATOM 641 ND2 ASN A 41 -5.775 -7.052 7.907 1.00 0.00 N ATOM 0 H ASN A 41 -0.843 -7.856 8.031 1.00 0.00 H new ATOM 0 HA ASN A 41 -3.209 -7.608 6.280 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -2.802 -6.636 9.104 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -3.707 -5.625 7.994 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -6.639 -7.580 8.032 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -5.783 -6.179 7.380 1.00 0.00 H new ATOM 648 N TRP A 42 -0.584 -6.299 5.922 1.00 0.00 N ATOM 649 CA TRP A 42 0.249 -5.284 5.288 1.00 0.00 C ATOM 650 C TRP A 42 0.984 -5.858 4.081 1.00 0.00 C ATOM 651 O TRP A 42 1.002 -7.071 3.874 1.00 0.00 O ATOM 652 CB TRP A 42 1.255 -4.720 6.292 1.00 0.00 C ATOM 653 CG TRP A 42 0.613 -3.955 7.410 1.00 0.00 C ATOM 654 CD1 TRP A 42 -0.043 -4.475 8.489 1.00 0.00 C ATOM 655 CD2 TRP A 42 0.565 -2.531 7.557 1.00 0.00 C ATOM 656 NE1 TRP A 42 -0.496 -3.461 9.298 1.00 0.00 N ATOM 657 CE2 TRP A 42 -0.135 -2.259 8.748 1.00 0.00 C ATOM 658 CE3 TRP A 42 1.047 -1.460 6.799 1.00 0.00 C ATOM 659 CZ2 TRP A 42 -0.365 -0.961 9.197 1.00 0.00 C ATOM 660 CZ3 TRP A 42 0.818 -0.173 7.245 1.00 0.00 C ATOM 661 CH2 TRP A 42 0.118 0.068 8.435 1.00 0.00 C ATOM 0 H TRP A 42 -0.160 -7.226 5.965 1.00 0.00 H new ATOM 0 HA TRP A 42 -0.401 -4.479 4.945 1.00 0.00 H new ATOM 0 HB2 TRP A 42 1.839 -5.540 6.711 1.00 0.00 H new ATOM 0 HB3 TRP A 42 1.953 -4.067 5.768 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -0.185 -5.529 8.679 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -1.016 -3.583 10.167 1.00 0.00 H new ATOM 0 HE3 TRP A 42 1.589 -1.636 5.881 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -0.905 -0.773 10.113 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 1.185 0.662 6.667 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -0.043 1.086 8.757 1.00 0.00 H new ATOM 672 N TYR A 43 1.588 -4.979 3.289 1.00 0.00 N ATOM 673 CA TYR A 43 2.323 -5.399 2.102 1.00 0.00 C ATOM 674 C TYR A 43 3.492 -4.460 1.824 1.00 0.00 C ATOM 675 O TYR A 43 3.665 -3.449 2.504 1.00 0.00 O ATOM 676 CB TYR A 43 1.391 -5.445 0.890 1.00 0.00 C ATOM 677 CG TYR A 43 0.622 -6.741 0.765 1.00 0.00 C ATOM 678 CD1 TYR A 43 1.279 -7.940 0.518 1.00 0.00 C ATOM 679 CD2 TYR A 43 -0.761 -6.767 0.895 1.00 0.00 C ATOM 680 CE1 TYR A 43 0.581 -9.127 0.403 1.00 0.00 C ATOM 681 CE2 TYR A 43 -1.467 -7.949 0.783 1.00 0.00 C ATOM 682 CZ TYR A 43 -0.792 -9.126 0.536 1.00 0.00 C ATOM 683 OH TYR A 43 -1.491 -10.306 0.423 1.00 0.00 O ATOM 0 H TYR A 43 1.583 -3.971 3.448 1.00 0.00 H new ATOM 0 HA TYR A 43 2.719 -6.398 2.285 1.00 0.00 H new ATOM 0 HB2 TYR A 43 0.684 -4.618 0.954 1.00 0.00 H new ATOM 0 HB3 TYR A 43 1.979 -5.292 -0.015 1.00 0.00 H new ATOM 0 HD1 TYR A 43 2.354 -7.944 0.414 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -1.293 -5.847 1.087 1.00 0.00 H new ATOM 0 HE1 TYR A 43 1.107 -10.050 0.210 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -2.542 -7.951 0.888 1.00 0.00 H new ATOM 0 HH TYR A 43 -2.448 -10.132 0.543 1.00 0.00 H new ATOM 693 N GLU A 44 4.291 -4.801 0.818 1.00 0.00 N ATOM 694 CA GLU A 44 5.444 -3.989 0.449 1.00 0.00 C ATOM 695 C GLU A 44 5.643 -3.982 -1.064 1.00 0.00 C ATOM 696 O GLU A 44 5.800 -5.032 -1.686 1.00 0.00 O ATOM 697 CB GLU A 44 6.706 -4.512 1.138 1.00 0.00 C ATOM 698 CG GLU A 44 7.992 -3.938 0.569 1.00 0.00 C ATOM 699 CD GLU A 44 9.175 -4.123 1.499 1.00 0.00 C ATOM 700 OE1 GLU A 44 9.332 -3.307 2.431 1.00 0.00 O ATOM 701 OE2 GLU A 44 9.945 -5.086 1.295 1.00 0.00 O ATOM 0 H GLU A 44 4.161 -5.634 0.244 1.00 0.00 H new ATOM 0 HA GLU A 44 5.256 -2.967 0.778 1.00 0.00 H new ATOM 0 HB2 GLU A 44 6.653 -4.278 2.201 1.00 0.00 H new ATOM 0 HB3 GLU A 44 6.733 -5.598 1.052 1.00 0.00 H new ATOM 0 HG2 GLU A 44 8.207 -4.416 -0.386 1.00 0.00 H new ATOM 0 HG3 GLU A 44 7.854 -2.875 0.370 1.00 0.00 H new ATOM 708 N GLY A 45 5.635 -2.788 -1.651 1.00 0.00 N ATOM 709 CA GLY A 45 5.815 -2.666 -3.086 1.00 0.00 C ATOM 710 C GLY A 45 6.385 -1.320 -3.486 1.00 0.00 C ATOM 711 O GLY A 45 6.945 -0.605 -2.655 1.00 0.00 O ATOM 0 H GLY A 45 5.507 -1.904 -1.158 1.00 0.00 H new ATOM 0 HA2 GLY A 45 6.480 -3.457 -3.434 1.00 0.00 H new ATOM 0 HA3 GLY A 45 4.856 -2.813 -3.583 1.00 0.00 H new ATOM 715 N GLU A 46 6.246 -0.975 -4.762 1.00 0.00 N ATOM 716 CA GLU A 46 6.755 0.293 -5.270 1.00 0.00 C ATOM 717 C GLU A 46 5.638 1.107 -5.918 1.00 0.00 C ATOM 718 O GLU A 46 4.608 0.563 -6.315 1.00 0.00 O ATOM 719 CB GLU A 46 7.876 0.050 -6.282 1.00 0.00 C ATOM 720 CG GLU A 46 8.399 1.321 -6.929 1.00 0.00 C ATOM 721 CD GLU A 46 9.475 1.050 -7.962 1.00 0.00 C ATOM 722 OE1 GLU A 46 9.123 0.729 -9.117 1.00 0.00 O ATOM 723 OE2 GLU A 46 10.670 1.160 -7.616 1.00 0.00 O ATOM 0 H GLU A 46 5.785 -1.556 -5.463 1.00 0.00 H new ATOM 0 HA GLU A 46 7.153 0.859 -4.428 1.00 0.00 H new ATOM 0 HB2 GLU A 46 8.700 -0.459 -5.783 1.00 0.00 H new ATOM 0 HB3 GLU A 46 7.512 -0.620 -7.060 1.00 0.00 H new ATOM 0 HG2 GLU A 46 7.572 1.850 -7.402 1.00 0.00 H new ATOM 0 HG3 GLU A 46 8.799 1.979 -6.157 1.00 0.00 H new ATOM 730 N HIS A 47 5.851 2.415 -6.020 1.00 0.00 N ATOM 731 CA HIS A 47 4.863 3.306 -6.620 1.00 0.00 C ATOM 732 C HIS A 47 5.494 4.643 -6.995 1.00 0.00 C ATOM 733 O HIS A 47 5.863 5.433 -6.125 1.00 0.00 O ATOM 734 CB HIS A 47 3.697 3.531 -5.656 1.00 0.00 C ATOM 735 CG HIS A 47 2.567 4.310 -6.255 1.00 0.00 C ATOM 736 ND1 HIS A 47 2.387 5.660 -6.041 1.00 0.00 N ATOM 737 CD2 HIS A 47 1.556 3.921 -7.067 1.00 0.00 C ATOM 738 CE1 HIS A 47 1.313 6.068 -6.694 1.00 0.00 C ATOM 739 NE2 HIS A 47 0.791 5.032 -7.325 1.00 0.00 N ATOM 0 H HIS A 47 6.698 2.882 -5.695 1.00 0.00 H new ATOM 0 HA HIS A 47 4.488 2.834 -7.528 1.00 0.00 H new ATOM 0 HB2 HIS A 47 3.323 2.564 -5.319 1.00 0.00 H new ATOM 0 HB3 HIS A 47 4.062 4.056 -4.773 1.00 0.00 H new ATOM 0 HD2 HIS A 47 1.383 2.923 -7.442 1.00 0.00 H new ATOM 0 HE1 HIS A 47 0.928 7.077 -6.709 1.00 0.00 H new ATOM 0 HE2 HIS A 47 -0.045 5.053 -7.909 1.00 0.00 H new ATOM 748 N HIS A 48 5.614 4.891 -8.295 1.00 0.00 N ATOM 749 CA HIS A 48 6.201 6.133 -8.785 1.00 0.00 C ATOM 750 C HIS A 48 7.621 6.310 -8.255 1.00 0.00 C ATOM 751 O HIS A 48 7.998 7.394 -7.812 1.00 0.00 O ATOM 752 CB HIS A 48 5.338 7.327 -8.374 1.00 0.00 C ATOM 753 CG HIS A 48 5.816 8.632 -8.931 1.00 0.00 C ATOM 754 ND1 HIS A 48 5.960 9.770 -8.165 1.00 0.00 N ATOM 755 CD2 HIS A 48 6.187 8.976 -10.187 1.00 0.00 C ATOM 756 CE1 HIS A 48 6.396 10.758 -8.926 1.00 0.00 C ATOM 757 NE2 HIS A 48 6.543 10.302 -10.157 1.00 0.00 N ATOM 0 H HIS A 48 5.313 4.249 -9.028 1.00 0.00 H new ATOM 0 HA HIS A 48 6.242 6.081 -9.873 1.00 0.00 H new ATOM 0 HB2 HIS A 48 4.313 7.154 -8.703 1.00 0.00 H new ATOM 0 HB3 HIS A 48 5.317 7.392 -7.286 1.00 0.00 H new ATOM 0 HD2 HIS A 48 6.200 8.328 -11.051 1.00 0.00 H new ATOM 0 HE1 HIS A 48 6.598 11.767 -8.598 1.00 0.00 H new ATOM 0 HE2 HIS A 48 6.868 10.847 -10.956 1.00 0.00 H new ATOM 766 N GLY A 49 8.404 5.237 -8.303 1.00 0.00 N ATOM 767 CA GLY A 49 9.772 5.295 -7.823 1.00 0.00 C ATOM 768 C GLY A 49 9.853 5.408 -6.313 1.00 0.00 C ATOM 769 O GLY A 49 10.805 5.975 -5.777 1.00 0.00 O ATOM 0 H GLY A 49 8.115 4.328 -8.666 1.00 0.00 H new ATOM 0 HA2 GLY A 49 10.305 4.401 -8.146 1.00 0.00 H new ATOM 0 HA3 GLY A 49 10.277 6.149 -8.276 1.00 0.00 H new ATOM 773 N ARG A 50 8.850 4.871 -5.626 1.00 0.00 N ATOM 774 CA ARG A 50 8.810 4.917 -4.170 1.00 0.00 C ATOM 775 C ARG A 50 8.444 3.553 -3.592 1.00 0.00 C ATOM 776 O ARG A 50 7.412 2.978 -3.938 1.00 0.00 O ATOM 777 CB ARG A 50 7.805 5.969 -3.699 1.00 0.00 C ATOM 778 CG ARG A 50 8.061 6.468 -2.286 1.00 0.00 C ATOM 779 CD ARG A 50 7.203 7.680 -1.959 1.00 0.00 C ATOM 780 NE ARG A 50 7.816 8.524 -0.937 1.00 0.00 N ATOM 781 CZ ARG A 50 8.774 9.408 -1.192 1.00 0.00 C ATOM 782 NH1 ARG A 50 9.226 9.563 -2.429 1.00 0.00 N ATOM 783 NH2 ARG A 50 9.282 10.140 -0.209 1.00 0.00 N ATOM 0 H ARG A 50 8.054 4.399 -6.055 1.00 0.00 H new ATOM 0 HA ARG A 50 9.804 5.188 -3.813 1.00 0.00 H new ATOM 0 HB2 ARG A 50 7.831 6.816 -4.384 1.00 0.00 H new ATOM 0 HB3 ARG A 50 6.801 5.548 -3.750 1.00 0.00 H new ATOM 0 HG2 ARG A 50 7.852 5.670 -1.574 1.00 0.00 H new ATOM 0 HG3 ARG A 50 9.114 6.726 -2.175 1.00 0.00 H new ATOM 0 HD2 ARG A 50 7.042 8.265 -2.864 1.00 0.00 H new ATOM 0 HD3 ARG A 50 6.223 7.349 -1.616 1.00 0.00 H new ATOM 0 HE ARG A 50 7.491 8.430 0.025 1.00 0.00 H new ATOM 0 HH11 ARG A 50 8.838 9.003 -3.188 1.00 0.00 H new ATOM 0 HH12 ARG A 50 9.962 10.243 -2.622 1.00 0.00 H new ATOM 0 HH21 ARG A 50 8.937 10.024 0.744 1.00 0.00 H new ATOM 0 HH22 ARG A 50 10.018 10.818 -0.406 1.00 0.00 H new ATOM 797 N VAL A 51 9.297 3.041 -2.711 1.00 0.00 N ATOM 798 CA VAL A 51 9.063 1.745 -2.085 1.00 0.00 C ATOM 799 C VAL A 51 8.694 1.904 -0.614 1.00 0.00 C ATOM 800 O VAL A 51 9.334 2.656 0.120 1.00 0.00 O ATOM 801 CB VAL A 51 10.301 0.836 -2.197 1.00 0.00 C ATOM 802 CG1 VAL A 51 10.149 -0.386 -1.304 1.00 0.00 C ATOM 803 CG2 VAL A 51 10.531 0.425 -3.643 1.00 0.00 C ATOM 0 H VAL A 51 10.156 3.504 -2.415 1.00 0.00 H new ATOM 0 HA VAL A 51 8.232 1.282 -2.617 1.00 0.00 H new ATOM 0 HB VAL A 51 11.173 1.396 -1.860 1.00 0.00 H new ATOM 0 HG11 VAL A 51 11.033 -1.016 -1.396 1.00 0.00 H new ATOM 0 HG12 VAL A 51 10.037 -0.068 -0.268 1.00 0.00 H new ATOM 0 HG13 VAL A 51 9.267 -0.951 -1.607 1.00 0.00 H new ATOM 0 HG21 VAL A 51 11.410 -0.217 -3.703 1.00 0.00 H new ATOM 0 HG22 VAL A 51 9.660 -0.117 -4.010 1.00 0.00 H new ATOM 0 HG23 VAL A 51 10.689 1.314 -4.253 1.00 0.00 H new ATOM 813 N GLY A 52 7.657 1.189 -0.189 1.00 0.00 N ATOM 814 CA GLY A 52 7.220 1.265 1.193 1.00 0.00 C ATOM 815 C GLY A 52 6.260 0.151 1.559 1.00 0.00 C ATOM 816 O GLY A 52 6.277 -0.918 0.948 1.00 0.00 O ATOM 0 H GLY A 52 7.112 0.559 -0.777 1.00 0.00 H new ATOM 0 HA2 GLY A 52 8.090 1.221 1.849 1.00 0.00 H new ATOM 0 HA3 GLY A 52 6.738 2.227 1.366 1.00 0.00 H new ATOM 820 N ILE A 53 5.421 0.400 2.560 1.00 0.00 N ATOM 821 CA ILE A 53 4.450 -0.591 3.006 1.00 0.00 C ATOM 822 C ILE A 53 3.046 0.001 3.061 1.00 0.00 C ATOM 823 O ILE A 53 2.875 1.220 3.096 1.00 0.00 O ATOM 824 CB ILE A 53 4.814 -1.150 4.395 1.00 0.00 C ATOM 825 CG1 ILE A 53 4.658 -0.065 5.462 1.00 0.00 C ATOM 826 CG2 ILE A 53 6.233 -1.697 4.390 1.00 0.00 C ATOM 827 CD1 ILE A 53 4.426 -0.613 6.852 1.00 0.00 C ATOM 0 H ILE A 53 5.395 1.279 3.077 1.00 0.00 H new ATOM 0 HA ILE A 53 4.471 -1.403 2.279 1.00 0.00 H new ATOM 0 HB ILE A 53 4.132 -1.967 4.633 1.00 0.00 H new ATOM 0 HG12 ILE A 53 5.553 0.556 5.470 1.00 0.00 H new ATOM 0 HG13 ILE A 53 3.823 0.582 5.191 1.00 0.00 H new ATOM 0 HG21 ILE A 53 6.476 -2.088 5.378 1.00 0.00 H new ATOM 0 HG22 ILE A 53 6.312 -2.497 3.654 1.00 0.00 H new ATOM 0 HG23 ILE A 53 6.930 -0.899 4.135 1.00 0.00 H new ATOM 0 HD11 ILE A 53 4.325 0.213 7.556 1.00 0.00 H new ATOM 0 HD12 ILE A 53 3.515 -1.211 6.860 1.00 0.00 H new ATOM 0 HD13 ILE A 53 5.271 -1.237 7.143 1.00 0.00 H new ATOM 839 N PHE A 54 2.042 -0.870 3.070 1.00 0.00 N ATOM 840 CA PHE A 54 0.652 -0.434 3.121 1.00 0.00 C ATOM 841 C PHE A 54 -0.269 -1.593 3.493 1.00 0.00 C ATOM 842 O PHE A 54 0.002 -2.755 3.191 1.00 0.00 O ATOM 843 CB PHE A 54 0.229 0.155 1.773 1.00 0.00 C ATOM 844 CG PHE A 54 0.725 -0.632 0.594 1.00 0.00 C ATOM 845 CD1 PHE A 54 -0.003 -1.704 0.104 1.00 0.00 C ATOM 846 CD2 PHE A 54 1.920 -0.299 -0.025 1.00 0.00 C ATOM 847 CE1 PHE A 54 0.451 -2.430 -0.981 1.00 0.00 C ATOM 848 CE2 PHE A 54 2.378 -1.021 -1.110 1.00 0.00 C ATOM 849 CZ PHE A 54 1.643 -2.088 -1.589 1.00 0.00 C ATOM 0 H PHE A 54 2.166 -1.882 3.043 1.00 0.00 H new ATOM 0 HA PHE A 54 0.568 0.335 3.888 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -0.859 0.207 1.733 1.00 0.00 H new ATOM 0 HB3 PHE A 54 0.600 1.177 1.700 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -0.936 -1.976 0.575 1.00 0.00 H new ATOM 0 HD2 PHE A 54 2.499 0.534 0.345 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -0.126 -3.264 -1.353 1.00 0.00 H new ATOM 0 HE2 PHE A 54 3.310 -0.751 -1.584 1.00 0.00 H new ATOM 0 HZ PHE A 54 2.000 -2.654 -2.437 1.00 0.00 H new ATOM 859 N PRO A 55 -1.383 -1.270 4.166 1.00 0.00 N ATOM 860 CA PRO A 55 -2.366 -2.269 4.595 1.00 0.00 C ATOM 861 C PRO A 55 -3.132 -2.870 3.421 1.00 0.00 C ATOM 862 O PRO A 55 -3.544 -2.157 2.506 1.00 0.00 O ATOM 863 CB PRO A 55 -3.311 -1.473 5.498 1.00 0.00 C ATOM 864 CG PRO A 55 -3.191 -0.065 5.024 1.00 0.00 C ATOM 865 CD PRO A 55 -1.769 0.095 4.560 1.00 0.00 C ATOM 0 HA PRO A 55 -1.894 -3.117 5.091 1.00 0.00 H new ATOM 0 HB2 PRO A 55 -4.336 -1.833 5.414 1.00 0.00 H new ATOM 0 HB3 PRO A 55 -3.027 -1.563 6.546 1.00 0.00 H new ATOM 0 HG2 PRO A 55 -3.891 0.135 4.213 1.00 0.00 H new ATOM 0 HG3 PRO A 55 -3.422 0.638 5.825 1.00 0.00 H new ATOM 0 HD2 PRO A 55 -1.695 0.791 3.724 1.00 0.00 H new ATOM 0 HD3 PRO A 55 -1.128 0.481 5.353 1.00 0.00 H new ATOM 873 N ARG A 56 -3.319 -4.186 3.453 1.00 0.00 N ATOM 874 CA ARG A 56 -4.034 -4.882 2.391 1.00 0.00 C ATOM 875 C ARG A 56 -5.456 -4.346 2.251 1.00 0.00 C ATOM 876 O ARG A 56 -5.911 -4.041 1.148 1.00 0.00 O ATOM 877 CB ARG A 56 -4.070 -6.385 2.672 1.00 0.00 C ATOM 878 CG ARG A 56 -4.847 -7.180 1.634 1.00 0.00 C ATOM 879 CD ARG A 56 -6.314 -7.304 2.012 1.00 0.00 C ATOM 880 NE ARG A 56 -6.497 -8.025 3.269 1.00 0.00 N ATOM 881 CZ ARG A 56 -7.683 -8.230 3.832 1.00 0.00 C ATOM 882 NH1 ARG A 56 -8.784 -7.772 3.253 1.00 0.00 N ATOM 883 NH2 ARG A 56 -7.768 -8.895 4.977 1.00 0.00 N ATOM 0 H ARG A 56 -2.985 -4.791 4.203 1.00 0.00 H new ATOM 0 HA ARG A 56 -3.504 -4.707 1.455 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -3.048 -6.762 2.716 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -4.515 -6.552 3.653 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -4.760 -6.694 0.662 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -4.411 -8.174 1.534 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -6.751 -6.309 2.098 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -6.851 -7.821 1.216 1.00 0.00 H new ATOM 0 HE ARG A 56 -5.670 -8.391 3.740 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -8.722 -7.261 2.373 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -9.693 -7.931 3.688 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -6.923 -9.249 5.425 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -8.678 -9.052 5.409 1.00 0.00 H new ATOM 897 N THR A 57 -6.154 -4.232 3.377 1.00 0.00 N ATOM 898 CA THR A 57 -7.524 -3.735 3.380 1.00 0.00 C ATOM 899 C THR A 57 -7.662 -2.500 2.497 1.00 0.00 C ATOM 900 O THR A 57 -8.719 -2.258 1.913 1.00 0.00 O ATOM 901 CB THR A 57 -7.992 -3.387 4.806 1.00 0.00 C ATOM 902 OG1 THR A 57 -7.073 -2.473 5.414 1.00 0.00 O ATOM 903 CG2 THR A 57 -8.107 -4.642 5.658 1.00 0.00 C ATOM 0 H THR A 57 -5.792 -4.477 4.299 1.00 0.00 H new ATOM 0 HA THR A 57 -8.151 -4.534 2.984 1.00 0.00 H new ATOM 0 HB THR A 57 -8.975 -2.921 4.739 1.00 0.00 H new ATOM 0 HG1 THR A 57 -7.379 -2.256 6.319 1.00 0.00 H new ATOM 0 HG21 THR A 57 -8.439 -4.372 6.661 1.00 0.00 H new ATOM 0 HG22 THR A 57 -8.830 -5.323 5.208 1.00 0.00 H new ATOM 0 HG23 THR A 57 -7.135 -5.132 5.717 1.00 0.00 H new ATOM 911 N TYR A 58 -6.590 -1.722 2.403 1.00 0.00 N ATOM 912 CA TYR A 58 -6.593 -0.510 1.592 1.00 0.00 C ATOM 913 C TYR A 58 -6.519 -0.849 0.106 1.00 0.00 C ATOM 914 O TYR A 58 -7.138 -0.185 -0.725 1.00 0.00 O ATOM 915 CB TYR A 58 -5.419 0.391 1.980 1.00 0.00 C ATOM 916 CG TYR A 58 -5.749 1.374 3.080 1.00 0.00 C ATOM 917 CD1 TYR A 58 -6.084 0.933 4.355 1.00 0.00 C ATOM 918 CD2 TYR A 58 -5.726 2.743 2.846 1.00 0.00 C ATOM 919 CE1 TYR A 58 -6.387 1.827 5.363 1.00 0.00 C ATOM 920 CE2 TYR A 58 -6.026 3.645 3.849 1.00 0.00 C ATOM 921 CZ TYR A 58 -6.356 3.182 5.106 1.00 0.00 C ATOM 922 OH TYR A 58 -6.656 4.077 6.107 1.00 0.00 O ATOM 0 H TYR A 58 -5.707 -1.909 2.879 1.00 0.00 H new ATOM 0 HA TYR A 58 -7.527 0.020 1.779 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -4.584 -0.232 2.299 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -5.088 0.941 1.099 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -6.108 -0.127 4.561 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -5.469 3.109 1.863 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -6.647 1.467 6.348 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -6.002 4.706 3.650 1.00 0.00 H new ATOM 0 HH TYR A 58 -6.586 4.991 5.760 1.00 0.00 H new ATOM 932 N ILE A 59 -5.757 -1.888 -0.220 1.00 0.00 N ATOM 933 CA ILE A 59 -5.603 -2.317 -1.604 1.00 0.00 C ATOM 934 C ILE A 59 -6.338 -3.629 -1.858 1.00 0.00 C ATOM 935 O ILE A 59 -7.027 -4.146 -0.979 1.00 0.00 O ATOM 936 CB ILE A 59 -4.119 -2.493 -1.977 1.00 0.00 C ATOM 937 CG1 ILE A 59 -3.495 -3.624 -1.157 1.00 0.00 C ATOM 938 CG2 ILE A 59 -3.360 -1.192 -1.759 1.00 0.00 C ATOM 939 CD1 ILE A 59 -3.606 -4.981 -1.816 1.00 0.00 C ATOM 0 H ILE A 59 -5.237 -2.448 0.456 1.00 0.00 H new ATOM 0 HA ILE A 59 -6.036 -1.534 -2.227 1.00 0.00 H new ATOM 0 HB ILE A 59 -4.054 -2.756 -3.033 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -2.443 -3.398 -0.984 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -3.978 -3.663 -0.180 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -2.313 -1.332 -2.027 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -3.792 -0.410 -2.383 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -3.430 -0.901 -0.711 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -3.143 -5.734 -1.179 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -4.657 -5.228 -1.965 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -3.098 -4.960 -2.780 1.00 0.00 H new ATOM 951 N GLU A 60 -6.185 -4.163 -3.066 1.00 0.00 N ATOM 952 CA GLU A 60 -6.834 -5.415 -3.435 1.00 0.00 C ATOM 953 C GLU A 60 -6.006 -6.174 -4.468 1.00 0.00 C ATOM 954 O GLU A 60 -5.634 -5.625 -5.507 1.00 0.00 O ATOM 955 CB GLU A 60 -8.235 -5.146 -3.986 1.00 0.00 C ATOM 956 CG GLU A 60 -8.236 -4.557 -5.387 1.00 0.00 C ATOM 957 CD GLU A 60 -9.621 -4.147 -5.847 1.00 0.00 C ATOM 958 OE1 GLU A 60 -10.495 -5.032 -5.956 1.00 0.00 O ATOM 959 OE2 GLU A 60 -9.831 -2.942 -6.098 1.00 0.00 O ATOM 0 H GLU A 60 -5.618 -3.748 -3.805 1.00 0.00 H new ATOM 0 HA GLU A 60 -6.916 -6.029 -2.538 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -8.799 -6.079 -3.993 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -8.756 -4.464 -3.314 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -7.577 -3.689 -5.412 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -7.827 -5.288 -6.085 1.00 0.00 H new ATOM 966 N LEU A 61 -5.719 -7.437 -4.176 1.00 0.00 N ATOM 967 CA LEU A 61 -4.934 -8.272 -5.079 1.00 0.00 C ATOM 968 C LEU A 61 -5.702 -8.552 -6.367 1.00 0.00 C ATOM 969 O LEU A 61 -6.763 -9.177 -6.347 1.00 0.00 O ATOM 970 CB LEU A 61 -4.565 -9.590 -4.395 1.00 0.00 C ATOM 971 CG LEU A 61 -3.249 -9.597 -3.617 1.00 0.00 C ATOM 972 CD1 LEU A 61 -3.200 -10.778 -2.661 1.00 0.00 C ATOM 973 CD2 LEU A 61 -2.065 -9.632 -4.572 1.00 0.00 C ATOM 0 H LEU A 61 -6.018 -7.906 -3.321 1.00 0.00 H new ATOM 0 HA LEU A 61 -4.021 -7.733 -5.332 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -5.370 -9.859 -3.711 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -4.519 -10.370 -5.155 1.00 0.00 H new ATOM 0 HG LEU A 61 -3.191 -8.680 -3.031 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -2.256 -10.766 -2.116 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -4.027 -10.709 -1.955 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -3.281 -11.707 -3.226 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -1.137 -9.637 -4.001 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -2.118 -10.532 -5.185 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -2.091 -8.753 -5.216 1.00 0.00 H new ATOM 985 N LEU A 62 -5.157 -8.088 -7.486 1.00 0.00 N ATOM 986 CA LEU A 62 -5.789 -8.290 -8.785 1.00 0.00 C ATOM 987 C LEU A 62 -5.603 -9.726 -9.264 1.00 0.00 C ATOM 988 O LEU A 62 -4.574 -10.350 -9.002 1.00 0.00 O ATOM 989 CB LEU A 62 -5.209 -7.318 -9.814 1.00 0.00 C ATOM 990 CG LEU A 62 -5.306 -5.833 -9.463 1.00 0.00 C ATOM 991 CD1 LEU A 62 -4.330 -5.021 -10.300 1.00 0.00 C ATOM 992 CD2 LEU A 62 -6.728 -5.330 -9.662 1.00 0.00 C ATOM 0 H LEU A 62 -4.279 -7.570 -7.520 1.00 0.00 H new ATOM 0 HA LEU A 62 -6.856 -8.098 -8.675 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -4.159 -7.567 -9.968 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -5.717 -7.480 -10.764 1.00 0.00 H new ATOM 0 HG LEU A 62 -5.041 -5.710 -8.413 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -4.414 -3.967 -10.036 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -3.313 -5.364 -10.108 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -4.562 -5.150 -11.357 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -6.778 -4.271 -9.407 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -7.020 -5.467 -10.703 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -7.406 -5.891 -9.018 1.00 0.00 H new