USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 349 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 1 TYR OH : rot -136:sc= 0.872 USER MOD Set 1.2: A 35 THR OG1 : rot 78:sc= 1.12 USER MOD Single : A 1 TYR N :NH3+ 146:sc= 0.292 (180deg=-0.053) USER MOD Single : A 7 GLN : amide:sc= -0.0161 X(o=-0.016,f=-0.32) USER MOD Single : A 10 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -2.15! C(o=-2.2!,f=-4.4!) USER MOD Single : A 23 ASN : amide:sc=-0.00566 K(o=-0.0057,f=-1.9) USER MOD Single : A 32 GLN : amide:sc= -0.0169 K(o=-0.017,f=-2.7!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc= -0.128 X(o=-0.13,f=-0.42) USER MOD Single : A 38 THR OG1 : rot -57:sc= 0.654 USER MOD Single : A 43 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 66 N TYR A 1 1.259 7.310 -6.189 1.00 0.00 N ATOM 67 CA TYR A 1 1.227 7.036 -4.757 1.00 0.00 C ATOM 68 C TYR A 1 2.623 6.715 -4.233 1.00 0.00 C ATOM 69 O TYR A 1 2.799 5.815 -3.413 1.00 0.00 O ATOM 70 CB TYR A 1 0.279 5.873 -4.461 1.00 0.00 C ATOM 71 CG TYR A 1 -1.164 6.163 -4.808 1.00 0.00 C ATOM 72 CD1 TYR A 1 -1.982 6.866 -3.932 1.00 0.00 C ATOM 73 CD2 TYR A 1 -1.708 5.737 -6.013 1.00 0.00 C ATOM 74 CE1 TYR A 1 -3.300 7.133 -4.244 1.00 0.00 C ATOM 75 CE2 TYR A 1 -3.025 6.001 -6.335 1.00 0.00 C ATOM 76 CZ TYR A 1 -3.818 6.699 -5.447 1.00 0.00 C ATOM 77 OH TYR A 1 -5.130 6.964 -5.763 1.00 0.00 O ATOM 0 H1 TYR A 1 0.380 6.968 -6.628 1.00 0.00 H new ATOM 0 H2 TYR A 1 1.348 8.334 -6.345 1.00 0.00 H new ATOM 0 H3 TYR A 1 2.072 6.823 -6.618 1.00 0.00 H new ATOM 0 HA TYR A 1 0.865 7.930 -4.249 1.00 0.00 H new ATOM 0 HB2 TYR A 1 0.609 4.996 -5.018 1.00 0.00 H new ATOM 0 HB3 TYR A 1 0.346 5.622 -3.402 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -1.580 7.210 -2.990 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.091 5.190 -6.710 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -3.922 7.679 -3.550 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -3.432 5.663 -7.277 1.00 0.00 H new ATOM 0 HH TYR A 1 -5.542 6.163 -6.149 1.00 0.00 H new ATOM 87 N GLY A 2 3.614 7.461 -4.712 1.00 0.00 N ATOM 88 CA GLY A 2 4.983 7.242 -4.281 1.00 0.00 C ATOM 89 C GLY A 2 5.271 7.865 -2.930 1.00 0.00 C ATOM 90 O GLY A 2 5.670 7.174 -1.993 1.00 0.00 O ATOM 0 H GLY A 2 3.493 8.213 -5.391 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.179 6.171 -4.233 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.665 7.658 -5.022 1.00 0.00 H new ATOM 94 N ALA A 3 5.070 9.175 -2.828 1.00 0.00 N ATOM 95 CA ALA A 3 5.311 9.891 -1.582 1.00 0.00 C ATOM 96 C ALA A 3 4.832 9.080 -0.382 1.00 0.00 C ATOM 97 O ALA A 3 5.437 9.124 0.689 1.00 0.00 O ATOM 98 CB ALA A 3 4.625 11.249 -1.612 1.00 0.00 C ATOM 0 H ALA A 3 4.741 9.762 -3.594 1.00 0.00 H new ATOM 0 HA ALA A 3 6.386 10.042 -1.480 1.00 0.00 H new ATOM 0 HB1 ALA A 3 4.814 11.773 -0.675 1.00 0.00 H new ATOM 0 HB2 ALA A 3 5.018 11.837 -2.442 1.00 0.00 H new ATOM 0 HB3 ALA A 3 3.551 11.112 -1.741 1.00 0.00 H new ATOM 104 N TRP A 4 3.743 8.343 -0.569 1.00 0.00 N ATOM 105 CA TRP A 4 3.183 7.523 0.499 1.00 0.00 C ATOM 106 C TRP A 4 4.245 6.608 1.097 1.00 0.00 C ATOM 107 O TRP A 4 5.178 6.192 0.410 1.00 0.00 O ATOM 108 CB TRP A 4 2.013 6.691 -0.029 1.00 0.00 C ATOM 109 CG TRP A 4 0.799 7.509 -0.349 1.00 0.00 C ATOM 110 CD1 TRP A 4 0.775 8.794 -0.813 1.00 0.00 C ATOM 111 CD2 TRP A 4 -0.567 7.099 -0.229 1.00 0.00 C ATOM 112 NE1 TRP A 4 -0.524 9.207 -0.987 1.00 0.00 N ATOM 113 CE2 TRP A 4 -1.366 8.185 -0.637 1.00 0.00 C ATOM 114 CE3 TRP A 4 -1.194 5.919 0.183 1.00 0.00 C ATOM 115 CZ2 TRP A 4 -2.757 8.125 -0.643 1.00 0.00 C ATOM 116 CZ3 TRP A 4 -2.574 5.861 0.176 1.00 0.00 C ATOM 117 CH2 TRP A 4 -3.344 6.957 -0.236 1.00 0.00 C ATOM 0 H TRP A 4 3.230 8.296 -1.450 1.00 0.00 H new ATOM 0 HA TRP A 4 2.822 8.189 1.283 1.00 0.00 H new ATOM 0 HB2 TRP A 4 2.330 6.159 -0.926 1.00 0.00 H new ATOM 0 HB3 TRP A 4 1.749 5.937 0.712 1.00 0.00 H new ATOM 0 HD1 TRP A 4 1.649 9.397 -1.014 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -0.814 10.126 -1.322 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -0.610 5.068 0.501 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -3.352 8.970 -0.958 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -3.068 4.955 0.494 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -4.421 6.879 -0.232 1.00 0.00 H new ATOM 128 N ALA A 5 4.098 6.296 2.381 1.00 0.00 N ATOM 129 CA ALA A 5 5.045 5.428 3.069 1.00 0.00 C ATOM 130 C ALA A 5 4.503 4.007 3.184 1.00 0.00 C ATOM 131 O ALA A 5 3.298 3.802 3.325 1.00 0.00 O ATOM 132 CB ALA A 5 5.365 5.985 4.448 1.00 0.00 C ATOM 0 H ALA A 5 3.332 6.632 2.965 1.00 0.00 H new ATOM 0 HA ALA A 5 5.962 5.393 2.481 1.00 0.00 H new ATOM 0 HB1 ALA A 5 6.073 5.327 4.951 1.00 0.00 H new ATOM 0 HB2 ALA A 5 5.802 6.979 4.347 1.00 0.00 H new ATOM 0 HB3 ALA A 5 4.449 6.049 5.036 1.00 0.00 H new ATOM 138 N ALA A 6 5.401 3.029 3.121 1.00 0.00 N ATOM 139 CA ALA A 6 5.012 1.628 3.219 1.00 0.00 C ATOM 140 C ALA A 6 3.828 1.451 4.163 1.00 0.00 C ATOM 141 O ALA A 6 2.814 0.859 3.795 1.00 0.00 O ATOM 142 CB ALA A 6 6.191 0.785 3.684 1.00 0.00 C ATOM 0 H ALA A 6 6.403 3.182 3.003 1.00 0.00 H new ATOM 0 HA ALA A 6 4.706 1.291 2.228 1.00 0.00 H new ATOM 0 HB1 ALA A 6 5.887 -0.259 3.753 1.00 0.00 H new ATOM 0 HB2 ALA A 6 7.009 0.878 2.970 1.00 0.00 H new ATOM 0 HB3 ALA A 6 6.523 1.132 4.663 1.00 0.00 H new ATOM 148 N GLN A 7 3.964 1.968 5.380 1.00 0.00 N ATOM 149 CA GLN A 7 2.905 1.865 6.376 1.00 0.00 C ATOM 150 C GLN A 7 1.568 2.316 5.797 1.00 0.00 C ATOM 151 O GLN A 7 0.596 1.562 5.796 1.00 0.00 O ATOM 152 CB GLN A 7 3.250 2.705 7.607 1.00 0.00 C ATOM 153 CG GLN A 7 4.110 1.970 8.623 1.00 0.00 C ATOM 154 CD GLN A 7 3.296 1.082 9.543 1.00 0.00 C ATOM 155 OE1 GLN A 7 2.277 1.504 10.090 1.00 0.00 O ATOM 156 NE2 GLN A 7 3.742 -0.156 9.719 1.00 0.00 N ATOM 0 H GLN A 7 4.797 2.462 5.700 1.00 0.00 H new ATOM 0 HA GLN A 7 2.819 0.819 6.671 1.00 0.00 H new ATOM 0 HB2 GLN A 7 3.771 3.607 7.287 1.00 0.00 H new ATOM 0 HB3 GLN A 7 2.326 3.025 8.089 1.00 0.00 H new ATOM 0 HG2 GLN A 7 4.848 1.363 8.098 1.00 0.00 H new ATOM 0 HG3 GLN A 7 4.661 2.696 9.220 1.00 0.00 H new ATOM 0 HE21 GLN A 7 4.591 -0.464 9.246 1.00 0.00 H new ATOM 0 HE22 GLN A 7 3.235 -0.799 10.327 1.00 0.00 H new ATOM 165 N GLU A 8 1.527 3.551 5.308 1.00 0.00 N ATOM 166 CA GLU A 8 0.308 4.102 4.727 1.00 0.00 C ATOM 167 C GLU A 8 -0.308 3.127 3.729 1.00 0.00 C ATOM 168 O GLU A 8 -1.436 2.666 3.909 1.00 0.00 O ATOM 169 CB GLU A 8 0.602 5.437 4.039 1.00 0.00 C ATOM 170 CG GLU A 8 1.252 6.463 4.952 1.00 0.00 C ATOM 171 CD GLU A 8 0.256 7.131 5.880 1.00 0.00 C ATOM 172 OE1 GLU A 8 -0.404 8.097 5.444 1.00 0.00 O ATOM 173 OE2 GLU A 8 0.136 6.688 7.042 1.00 0.00 O ATOM 0 H GLU A 8 2.323 4.189 5.302 1.00 0.00 H new ATOM 0 HA GLU A 8 -0.406 4.268 5.534 1.00 0.00 H new ATOM 0 HB2 GLU A 8 1.254 5.259 3.184 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -0.329 5.848 3.650 1.00 0.00 H new ATOM 0 HG2 GLU A 8 2.027 5.977 5.545 1.00 0.00 H new ATOM 0 HG3 GLU A 8 1.745 7.223 4.346 1.00 0.00 H new ATOM 180 N LEU A 9 0.439 2.818 2.675 1.00 0.00 N ATOM 181 CA LEU A 9 -0.033 1.898 1.646 1.00 0.00 C ATOM 182 C LEU A 9 -0.598 0.626 2.270 1.00 0.00 C ATOM 183 O LEU A 9 -1.752 0.269 2.036 1.00 0.00 O ATOM 184 CB LEU A 9 1.106 1.546 0.687 1.00 0.00 C ATOM 185 CG LEU A 9 1.847 2.729 0.062 1.00 0.00 C ATOM 186 CD1 LEU A 9 3.126 2.261 -0.615 1.00 0.00 C ATOM 187 CD2 LEU A 9 0.951 3.455 -0.931 1.00 0.00 C ATOM 0 H LEU A 9 1.374 3.191 2.510 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.829 2.393 1.089 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.830 0.932 1.224 1.00 0.00 H new ATOM 0 HB3 LEU A 9 0.701 0.931 -0.117 1.00 0.00 H new ATOM 0 HG LEU A 9 2.115 3.426 0.856 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.639 3.117 -1.054 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.775 1.787 0.121 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.882 1.544 -1.398 1.00 0.00 H new ATOM 0 HD21 LEU A 9 1.495 4.294 -1.366 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.652 2.767 -1.722 1.00 0.00 H new ATOM 0 HD23 LEU A 9 0.064 3.825 -0.417 1.00 0.00 H new ATOM 199 N GLN A 10 0.223 -0.052 3.066 1.00 0.00 N ATOM 200 CA GLN A 10 -0.196 -1.283 3.725 1.00 0.00 C ATOM 201 C GLN A 10 -1.574 -1.119 4.358 1.00 0.00 C ATOM 202 O GLN A 10 -2.531 -1.786 3.965 1.00 0.00 O ATOM 203 CB GLN A 10 0.823 -1.688 4.791 1.00 0.00 C ATOM 204 CG GLN A 10 2.105 -2.269 4.217 1.00 0.00 C ATOM 205 CD GLN A 10 3.181 -2.458 5.268 1.00 0.00 C ATOM 206 OE1 GLN A 10 3.677 -1.491 5.846 1.00 0.00 O ATOM 207 NE2 GLN A 10 3.549 -3.709 5.521 1.00 0.00 N ATOM 0 H GLN A 10 1.182 0.231 3.270 1.00 0.00 H new ATOM 0 HA GLN A 10 -0.253 -2.068 2.971 1.00 0.00 H new ATOM 0 HB2 GLN A 10 1.069 -0.816 5.397 1.00 0.00 H new ATOM 0 HB3 GLN A 10 0.368 -2.421 5.457 1.00 0.00 H new ATOM 0 HG2 GLN A 10 1.887 -3.229 3.749 1.00 0.00 H new ATOM 0 HG3 GLN A 10 2.479 -1.610 3.434 1.00 0.00 H new ATOM 0 HE21 GLN A 10 3.111 -4.481 5.018 1.00 0.00 H new ATOM 0 HE22 GLN A 10 4.269 -3.898 6.218 1.00 0.00 H new ATOM 216 N ALA A 11 -1.667 -0.228 5.339 1.00 0.00 N ATOM 217 CA ALA A 11 -2.928 0.024 6.025 1.00 0.00 C ATOM 218 C ALA A 11 -4.096 0.023 5.045 1.00 0.00 C ATOM 219 O ALA A 11 -5.004 -0.802 5.145 1.00 0.00 O ATOM 220 CB ALA A 11 -2.866 1.347 6.775 1.00 0.00 C ATOM 0 H ALA A 11 -0.884 0.332 5.677 1.00 0.00 H new ATOM 0 HA ALA A 11 -3.090 -0.780 6.743 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.815 1.522 7.283 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -2.062 1.311 7.510 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.677 2.156 6.070 1.00 0.00 H new ATOM 226 N LYS A 12 -4.068 0.955 4.098 1.00 0.00 N ATOM 227 CA LYS A 12 -5.124 1.063 3.098 1.00 0.00 C ATOM 228 C LYS A 12 -5.344 -0.272 2.393 1.00 0.00 C ATOM 229 O LYS A 12 -6.430 -0.848 2.458 1.00 0.00 O ATOM 230 CB LYS A 12 -4.774 2.143 2.072 1.00 0.00 C ATOM 231 CG LYS A 12 -4.710 3.542 2.659 1.00 0.00 C ATOM 232 CD LYS A 12 -6.091 4.054 3.033 1.00 0.00 C ATOM 233 CE LYS A 12 -6.746 4.788 1.873 1.00 0.00 C ATOM 234 NZ LYS A 12 -8.200 5.007 2.105 1.00 0.00 N ATOM 0 H LYS A 12 -3.325 1.647 4.002 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.047 1.341 3.608 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.812 1.904 1.619 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.515 2.127 1.273 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.071 3.538 3.542 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -4.253 4.220 1.938 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.720 3.218 3.338 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.013 4.723 3.890 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.253 5.749 1.727 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.607 4.215 0.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -8.609 5.510 1.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.675 4.089 2.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -8.332 5.575 2.966 1.00 0.00 H new ATOM 248 N LEU A 13 -4.306 -0.758 1.721 1.00 0.00 N ATOM 249 CA LEU A 13 -4.385 -2.027 1.005 1.00 0.00 C ATOM 250 C LEU A 13 -5.136 -3.070 1.826 1.00 0.00 C ATOM 251 O LEU A 13 -6.185 -3.562 1.413 1.00 0.00 O ATOM 252 CB LEU A 13 -2.982 -2.536 0.672 1.00 0.00 C ATOM 253 CG LEU A 13 -2.192 -1.711 -0.344 1.00 0.00 C ATOM 254 CD1 LEU A 13 -0.882 -2.402 -0.690 1.00 0.00 C ATOM 255 CD2 LEU A 13 -3.020 -1.475 -1.599 1.00 0.00 C ATOM 0 H LEU A 13 -3.400 -0.293 1.657 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.933 -1.859 0.078 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.406 -2.585 1.596 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -3.067 -3.555 0.295 1.00 0.00 H new ATOM 0 HG LEU A 13 -1.962 -0.744 0.103 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.333 -1.800 -1.414 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.283 -2.519 0.213 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.090 -3.383 -1.117 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.442 -0.886 -2.311 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -3.281 -2.433 -2.048 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.931 -0.936 -1.338 1.00 0.00 H new ATOM 267 N ALA A 14 -4.592 -3.401 2.993 1.00 0.00 N ATOM 268 CA ALA A 14 -5.212 -4.382 3.874 1.00 0.00 C ATOM 269 C ALA A 14 -6.619 -3.949 4.273 1.00 0.00 C ATOM 270 O ALA A 14 -7.492 -4.785 4.506 1.00 0.00 O ATOM 271 CB ALA A 14 -4.353 -4.598 5.111 1.00 0.00 C ATOM 0 H ALA A 14 -3.723 -3.004 3.350 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.290 -5.324 3.331 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.828 -5.333 5.760 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.369 -4.960 4.812 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.245 -3.656 5.648 1.00 0.00 H new ATOM 277 N GLU A 15 -6.830 -2.639 4.351 1.00 0.00 N ATOM 278 CA GLU A 15 -8.132 -2.097 4.725 1.00 0.00 C ATOM 279 C GLU A 15 -9.204 -2.519 3.724 1.00 0.00 C ATOM 280 O GLU A 15 -10.285 -2.967 4.109 1.00 0.00 O ATOM 281 CB GLU A 15 -8.068 -0.571 4.808 1.00 0.00 C ATOM 282 CG GLU A 15 -9.218 0.044 5.589 1.00 0.00 C ATOM 283 CD GLU A 15 -9.556 -0.739 6.842 1.00 0.00 C ATOM 284 OE1 GLU A 15 -8.729 -0.751 7.777 1.00 0.00 O ATOM 285 OE2 GLU A 15 -10.650 -1.340 6.888 1.00 0.00 O ATOM 0 H GLU A 15 -6.118 -1.934 4.161 1.00 0.00 H new ATOM 0 HA GLU A 15 -8.397 -2.496 5.704 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -7.127 -0.280 5.274 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -8.065 -0.160 3.798 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -8.960 1.067 5.863 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -10.099 0.097 4.950 1.00 0.00 H new ATOM 292 N ILE A 16 -8.897 -2.372 2.440 1.00 0.00 N ATOM 293 CA ILE A 16 -9.834 -2.737 1.384 1.00 0.00 C ATOM 294 C ILE A 16 -9.870 -4.248 1.181 1.00 0.00 C ATOM 295 O ILE A 16 -10.605 -4.753 0.334 1.00 0.00 O ATOM 296 CB ILE A 16 -9.470 -2.060 0.050 1.00 0.00 C ATOM 297 CG1 ILE A 16 -8.063 -2.469 -0.389 1.00 0.00 C ATOM 298 CG2 ILE A 16 -9.571 -0.547 0.179 1.00 0.00 C ATOM 299 CD1 ILE A 16 -7.751 -2.118 -1.826 1.00 0.00 C ATOM 0 H ILE A 16 -8.007 -2.003 2.105 1.00 0.00 H new ATOM 0 HA ILE A 16 -10.818 -2.391 1.701 1.00 0.00 H new ATOM 0 HB ILE A 16 -10.177 -2.389 -0.711 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -7.334 -1.985 0.261 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -7.947 -3.544 -0.253 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -9.311 -0.083 -0.772 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -10.590 -0.272 0.450 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -8.884 -0.201 0.952 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -6.737 -2.438 -2.067 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -8.457 -2.623 -2.485 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -7.834 -1.040 -1.963 1.00 0.00 H new ATOM 311 N GLY A 17 -9.072 -4.965 1.966 1.00 0.00 N ATOM 312 CA GLY A 17 -9.029 -6.412 1.858 1.00 0.00 C ATOM 313 C GLY A 17 -7.954 -6.890 0.903 1.00 0.00 C ATOM 314 O GLY A 17 -8.010 -8.016 0.409 1.00 0.00 O ATOM 0 H GLY A 17 -8.454 -4.570 2.675 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -8.852 -6.842 2.844 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -9.999 -6.777 1.521 1.00 0.00 H new ATOM 318 N ALA A 18 -6.972 -6.033 0.642 1.00 0.00 N ATOM 319 CA ALA A 18 -5.880 -6.375 -0.260 1.00 0.00 C ATOM 320 C ALA A 18 -4.667 -6.881 0.513 1.00 0.00 C ATOM 321 O ALA A 18 -4.377 -6.433 1.623 1.00 0.00 O ATOM 322 CB ALA A 18 -5.501 -5.171 -1.111 1.00 0.00 C ATOM 0 H ALA A 18 -6.911 -5.097 1.043 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.221 -7.177 -0.915 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.684 -5.441 -1.780 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -6.363 -4.856 -1.699 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -5.185 -4.353 -0.464 1.00 0.00 H new ATOM 328 N PRO A 19 -3.940 -7.837 -0.083 1.00 0.00 N ATOM 329 CA PRO A 19 -2.747 -8.425 0.533 1.00 0.00 C ATOM 330 C PRO A 19 -1.583 -7.442 0.595 1.00 0.00 C ATOM 331 O PRO A 19 -1.278 -6.763 -0.387 1.00 0.00 O ATOM 332 CB PRO A 19 -2.409 -9.595 -0.394 1.00 0.00 C ATOM 333 CG PRO A 19 -2.989 -9.214 -1.712 1.00 0.00 C ATOM 334 CD PRO A 19 -4.227 -8.418 -1.406 1.00 0.00 C ATOM 0 HA PRO A 19 -2.926 -8.720 1.567 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.332 -9.746 -0.464 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -2.838 -10.527 -0.027 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -2.281 -8.625 -2.294 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -3.230 -10.098 -2.302 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -4.403 -7.646 -2.155 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -5.115 -9.049 -1.384 1.00 0.00 H new ATOM 342 N ILE A 20 -0.936 -7.370 1.753 1.00 0.00 N ATOM 343 CA ILE A 20 0.196 -6.471 1.941 1.00 0.00 C ATOM 344 C ILE A 20 1.508 -7.154 1.572 1.00 0.00 C ATOM 345 O ILE A 20 2.486 -7.085 2.317 1.00 0.00 O ATOM 346 CB ILE A 20 0.282 -5.971 3.396 1.00 0.00 C ATOM 347 CG1 ILE A 20 0.300 -7.155 4.365 1.00 0.00 C ATOM 348 CG2 ILE A 20 -0.883 -5.043 3.706 1.00 0.00 C ATOM 349 CD1 ILE A 20 0.679 -6.773 5.778 1.00 0.00 C ATOM 0 H ILE A 20 -1.176 -7.923 2.575 1.00 0.00 H new ATOM 0 HA ILE A 20 0.035 -5.619 1.281 1.00 0.00 H new ATOM 0 HB ILE A 20 1.209 -5.412 3.519 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.685 -7.621 4.375 1.00 0.00 H new ATOM 0 HG13 ILE A 20 1.003 -7.903 3.999 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -0.809 -4.698 4.737 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -0.854 -4.186 3.033 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -1.822 -5.580 3.570 1.00 0.00 H new ATOM 0 HD11 ILE A 20 0.671 -7.661 6.410 1.00 0.00 H new ATOM 0 HD12 ILE A 20 1.677 -6.334 5.781 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -0.037 -6.048 6.163 1.00 0.00 H new ATOM 361 N GLN A 21 1.522 -7.812 0.417 1.00 0.00 N ATOM 362 CA GLN A 21 2.716 -8.507 -0.051 1.00 0.00 C ATOM 363 C GLN A 21 3.399 -7.723 -1.167 1.00 0.00 C ATOM 364 O GLN A 21 2.807 -6.822 -1.759 1.00 0.00 O ATOM 365 CB GLN A 21 2.354 -9.909 -0.544 1.00 0.00 C ATOM 366 CG GLN A 21 3.517 -10.887 -0.501 1.00 0.00 C ATOM 367 CD GLN A 21 4.352 -10.858 -1.766 1.00 0.00 C ATOM 368 OE1 GLN A 21 5.557 -10.609 -1.722 1.00 0.00 O ATOM 369 NE2 GLN A 21 3.715 -11.112 -2.902 1.00 0.00 N ATOM 0 H GLN A 21 0.721 -7.878 -0.211 1.00 0.00 H new ATOM 0 HA GLN A 21 3.409 -8.591 0.786 1.00 0.00 H new ATOM 0 HB2 GLN A 21 1.538 -10.300 0.064 1.00 0.00 H new ATOM 0 HB3 GLN A 21 1.984 -9.841 -1.567 1.00 0.00 H new ATOM 0 HG2 GLN A 21 4.152 -10.653 0.354 1.00 0.00 H new ATOM 0 HG3 GLN A 21 3.133 -11.895 -0.347 1.00 0.00 H new ATOM 0 HE21 GLN A 21 2.715 -11.314 -2.892 1.00 0.00 H new ATOM 0 HE22 GLN A 21 4.225 -11.106 -3.785 1.00 0.00 H new ATOM 378 N GLY A 22 4.650 -8.074 -1.449 1.00 0.00 N ATOM 379 CA GLY A 22 5.394 -7.393 -2.493 1.00 0.00 C ATOM 380 C GLY A 22 6.262 -6.275 -1.952 1.00 0.00 C ATOM 381 O GLY A 22 6.301 -6.039 -0.745 1.00 0.00 O ATOM 0 H GLY A 22 5.161 -8.817 -0.973 1.00 0.00 H new ATOM 0 HA2 GLY A 22 6.021 -8.114 -3.017 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.697 -6.985 -3.225 1.00 0.00 H new ATOM 385 N ASN A 23 6.961 -5.584 -2.846 1.00 0.00 N ATOM 386 CA ASN A 23 7.835 -4.486 -2.451 1.00 0.00 C ATOM 387 C ASN A 23 7.131 -3.143 -2.618 1.00 0.00 C ATOM 388 O ASN A 23 6.036 -3.070 -3.176 1.00 0.00 O ATOM 389 CB ASN A 23 9.122 -4.506 -3.279 1.00 0.00 C ATOM 390 CG ASN A 23 10.062 -5.619 -2.858 1.00 0.00 C ATOM 391 OD1 ASN A 23 9.637 -6.624 -2.289 1.00 0.00 O ATOM 392 ND2 ASN A 23 11.348 -5.443 -3.138 1.00 0.00 N ATOM 0 H ASN A 23 6.939 -5.765 -3.850 1.00 0.00 H new ATOM 0 HA ASN A 23 8.086 -4.616 -1.398 1.00 0.00 H new ATOM 0 HB2 ASN A 23 8.871 -4.625 -4.333 1.00 0.00 H new ATOM 0 HB3 ASN A 23 9.630 -3.547 -3.179 1.00 0.00 H new ATOM 0 HD21 ASN A 23 12.029 -6.158 -2.880 1.00 0.00 H new ATOM 0 HD22 ASN A 23 11.655 -4.593 -3.611 1.00 0.00 H new ATOM 399 N ARG A 24 7.767 -2.082 -2.132 1.00 0.00 N ATOM 400 CA ARG A 24 7.202 -0.742 -2.227 1.00 0.00 C ATOM 401 C ARG A 24 6.589 -0.507 -3.605 1.00 0.00 C ATOM 402 O ARG A 24 5.415 -0.154 -3.720 1.00 0.00 O ATOM 403 CB ARG A 24 8.278 0.310 -1.950 1.00 0.00 C ATOM 404 CG ARG A 24 7.741 1.731 -1.899 1.00 0.00 C ATOM 405 CD ARG A 24 8.679 2.653 -1.136 1.00 0.00 C ATOM 406 NE ARG A 24 9.977 2.779 -1.793 1.00 0.00 N ATOM 407 CZ ARG A 24 11.074 3.208 -1.177 1.00 0.00 C ATOM 408 NH1 ARG A 24 11.029 3.548 0.103 1.00 0.00 N ATOM 409 NH2 ARG A 24 12.218 3.295 -1.843 1.00 0.00 N ATOM 0 H ARG A 24 8.674 -2.125 -1.668 1.00 0.00 H new ATOM 0 HA ARG A 24 6.415 -0.653 -1.478 1.00 0.00 H new ATOM 0 HB2 ARG A 24 8.764 0.080 -1.002 1.00 0.00 H new ATOM 0 HB3 ARG A 24 9.043 0.247 -2.724 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.605 2.107 -2.913 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.760 1.734 -1.424 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.223 3.638 -1.043 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.820 2.271 -0.125 1.00 0.00 H new ATOM 0 HE ARG A 24 10.046 2.524 -2.778 1.00 0.00 H new ATOM 0 HH11 ARG A 24 10.151 3.481 0.618 1.00 0.00 H new ATOM 0 HH12 ARG A 24 11.872 3.877 0.573 1.00 0.00 H new ATOM 0 HH21 ARG A 24 12.256 3.033 -2.828 1.00 0.00 H new ATOM 0 HH22 ARG A 24 13.060 3.624 -1.370 1.00 0.00 H new ATOM 423 N GLU A 25 7.391 -0.706 -4.646 1.00 0.00 N ATOM 424 CA GLU A 25 6.927 -0.514 -6.015 1.00 0.00 C ATOM 425 C GLU A 25 5.632 -1.282 -6.263 1.00 0.00 C ATOM 426 O GLU A 25 4.645 -0.719 -6.734 1.00 0.00 O ATOM 427 CB GLU A 25 7.999 -0.965 -7.009 1.00 0.00 C ATOM 428 CG GLU A 25 9.264 -0.124 -6.963 1.00 0.00 C ATOM 429 CD GLU A 25 10.470 -0.854 -7.521 1.00 0.00 C ATOM 430 OE1 GLU A 25 10.555 -1.000 -8.758 1.00 0.00 O ATOM 431 OE2 GLU A 25 11.330 -1.279 -6.720 1.00 0.00 O ATOM 0 H GLU A 25 8.365 -1.000 -4.568 1.00 0.00 H new ATOM 0 HA GLU A 25 6.732 0.549 -6.160 1.00 0.00 H new ATOM 0 HB2 GLU A 25 8.256 -2.005 -6.806 1.00 0.00 H new ATOM 0 HB3 GLU A 25 7.586 -0.930 -8.017 1.00 0.00 H new ATOM 0 HG2 GLU A 25 9.106 0.794 -7.529 1.00 0.00 H new ATOM 0 HG3 GLU A 25 9.465 0.167 -5.932 1.00 0.00 H new ATOM 438 N GLU A 26 5.646 -2.573 -5.944 1.00 0.00 N ATOM 439 CA GLU A 26 4.474 -3.419 -6.133 1.00 0.00 C ATOM 440 C GLU A 26 3.230 -2.765 -5.539 1.00 0.00 C ATOM 441 O GLU A 26 2.227 -2.572 -6.228 1.00 0.00 O ATOM 442 CB GLU A 26 4.698 -4.790 -5.493 1.00 0.00 C ATOM 443 CG GLU A 26 5.605 -5.700 -6.305 1.00 0.00 C ATOM 444 CD GLU A 26 5.084 -5.943 -7.707 1.00 0.00 C ATOM 445 OE1 GLU A 26 4.241 -6.848 -7.879 1.00 0.00 O ATOM 446 OE2 GLU A 26 5.519 -5.227 -8.634 1.00 0.00 O ATOM 0 H GLU A 26 6.456 -3.055 -5.554 1.00 0.00 H new ATOM 0 HA GLU A 26 4.320 -3.548 -7.204 1.00 0.00 H new ATOM 0 HB2 GLU A 26 5.129 -4.653 -4.501 1.00 0.00 H new ATOM 0 HB3 GLU A 26 3.734 -5.280 -5.357 1.00 0.00 H new ATOM 0 HG2 GLU A 26 6.600 -5.258 -6.363 1.00 0.00 H new ATOM 0 HG3 GLU A 26 5.710 -6.655 -5.790 1.00 0.00 H new ATOM 453 N LEU A 27 3.301 -2.428 -4.256 1.00 0.00 N ATOM 454 CA LEU A 27 2.181 -1.797 -3.567 1.00 0.00 C ATOM 455 C LEU A 27 1.662 -0.599 -4.356 1.00 0.00 C ATOM 456 O LEU A 27 0.469 -0.503 -4.647 1.00 0.00 O ATOM 457 CB LEU A 27 2.603 -1.354 -2.165 1.00 0.00 C ATOM 458 CG LEU A 27 3.242 -2.429 -1.286 1.00 0.00 C ATOM 459 CD1 LEU A 27 3.894 -1.802 -0.064 1.00 0.00 C ATOM 460 CD2 LEU A 27 2.206 -3.462 -0.868 1.00 0.00 C ATOM 0 H LEU A 27 4.123 -2.581 -3.672 1.00 0.00 H new ATOM 0 HA LEU A 27 1.378 -2.530 -3.484 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.307 -0.528 -2.263 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.725 -0.965 -1.649 1.00 0.00 H new ATOM 0 HG LEU A 27 4.015 -2.933 -1.867 1.00 0.00 H new ATOM 0 HD11 LEU A 27 4.343 -2.583 0.550 1.00 0.00 H new ATOM 0 HD12 LEU A 27 4.666 -1.102 -0.383 1.00 0.00 H new ATOM 0 HD13 LEU A 27 3.141 -1.271 0.518 1.00 0.00 H new ATOM 0 HD21 LEU A 27 2.679 -4.219 -0.243 1.00 0.00 H new ATOM 0 HD22 LEU A 27 1.410 -2.973 -0.306 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.785 -3.935 -1.755 1.00 0.00 H new ATOM 472 N VAL A 28 2.566 0.312 -4.703 1.00 0.00 N ATOM 473 CA VAL A 28 2.200 1.502 -5.461 1.00 0.00 C ATOM 474 C VAL A 28 1.409 1.135 -6.711 1.00 0.00 C ATOM 475 O VAL A 28 0.417 1.785 -7.042 1.00 0.00 O ATOM 476 CB VAL A 28 3.446 2.309 -5.874 1.00 0.00 C ATOM 477 CG1 VAL A 28 3.046 3.526 -6.695 1.00 0.00 C ATOM 478 CG2 VAL A 28 4.243 2.723 -4.646 1.00 0.00 C ATOM 0 H VAL A 28 3.557 0.248 -4.471 1.00 0.00 H new ATOM 0 HA VAL A 28 1.579 2.115 -4.808 1.00 0.00 H new ATOM 0 HB VAL A 28 4.080 1.675 -6.494 1.00 0.00 H new ATOM 0 HG11 VAL A 28 3.939 4.084 -6.978 1.00 0.00 H new ATOM 0 HG12 VAL A 28 2.521 3.202 -7.594 1.00 0.00 H new ATOM 0 HG13 VAL A 28 2.391 4.165 -6.103 1.00 0.00 H new ATOM 0 HG21 VAL A 28 5.120 3.292 -4.956 1.00 0.00 H new ATOM 0 HG22 VAL A 28 3.620 3.340 -3.999 1.00 0.00 H new ATOM 0 HG23 VAL A 28 4.561 1.834 -4.102 1.00 0.00 H new ATOM 488 N GLU A 29 1.854 0.090 -7.402 1.00 0.00 N ATOM 489 CA GLU A 29 1.186 -0.363 -8.616 1.00 0.00 C ATOM 490 C GLU A 29 -0.237 -0.824 -8.315 1.00 0.00 C ATOM 491 O GLU A 29 -1.174 -0.496 -9.043 1.00 0.00 O ATOM 492 CB GLU A 29 1.976 -1.501 -9.265 1.00 0.00 C ATOM 493 CG GLU A 29 1.510 -1.842 -10.671 1.00 0.00 C ATOM 494 CD GLU A 29 2.365 -2.909 -11.326 1.00 0.00 C ATOM 495 OE1 GLU A 29 3.481 -2.578 -11.780 1.00 0.00 O ATOM 496 OE2 GLU A 29 1.919 -4.074 -11.386 1.00 0.00 O ATOM 0 H GLU A 29 2.674 -0.458 -7.142 1.00 0.00 H new ATOM 0 HA GLU A 29 1.138 0.477 -9.308 1.00 0.00 H new ATOM 0 HB2 GLU A 29 3.031 -1.227 -9.297 1.00 0.00 H new ATOM 0 HB3 GLU A 29 1.896 -2.390 -8.639 1.00 0.00 H new ATOM 0 HG2 GLU A 29 0.475 -2.183 -10.634 1.00 0.00 H new ATOM 0 HG3 GLU A 29 1.527 -0.941 -11.284 1.00 0.00 H new ATOM 503 N ARG A 30 -0.390 -1.587 -7.238 1.00 0.00 N ATOM 504 CA ARG A 30 -1.697 -2.095 -6.841 1.00 0.00 C ATOM 505 C ARG A 30 -2.703 -0.957 -6.699 1.00 0.00 C ATOM 506 O ARG A 30 -3.744 -0.947 -7.358 1.00 0.00 O ATOM 507 CB ARG A 30 -1.591 -2.863 -5.523 1.00 0.00 C ATOM 508 CG ARG A 30 -2.914 -3.440 -5.045 1.00 0.00 C ATOM 509 CD ARG A 30 -2.702 -4.636 -4.130 1.00 0.00 C ATOM 510 NE ARG A 30 -2.300 -5.829 -4.872 1.00 0.00 N ATOM 511 CZ ARG A 30 -3.155 -6.618 -5.513 1.00 0.00 C ATOM 512 NH1 ARG A 30 -4.452 -6.342 -5.504 1.00 0.00 N ATOM 513 NH2 ARG A 30 -2.713 -7.685 -6.166 1.00 0.00 N ATOM 0 H ARG A 30 0.375 -1.867 -6.625 1.00 0.00 H new ATOM 0 HA ARG A 30 -2.047 -2.771 -7.621 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -0.873 -3.674 -5.642 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -1.196 -2.197 -4.755 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -3.478 -2.671 -4.516 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -3.513 -3.740 -5.905 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -1.939 -4.395 -3.390 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.622 -4.842 -3.584 1.00 0.00 H new ATOM 0 HE ARG A 30 -1.309 -6.069 -4.899 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -4.795 -5.522 -5.004 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -5.106 -6.950 -5.997 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -1.716 -7.900 -6.176 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -3.370 -8.290 -6.658 1.00 0.00 H new ATOM 527 N LEU A 31 -2.386 0.002 -5.836 1.00 0.00 N ATOM 528 CA LEU A 31 -3.261 1.146 -5.606 1.00 0.00 C ATOM 529 C LEU A 31 -3.595 1.848 -6.918 1.00 0.00 C ATOM 530 O LEU A 31 -4.749 2.194 -7.171 1.00 0.00 O ATOM 531 CB LEU A 31 -2.602 2.132 -4.640 1.00 0.00 C ATOM 532 CG LEU A 31 -2.661 1.761 -3.158 1.00 0.00 C ATOM 533 CD1 LEU A 31 -1.597 2.515 -2.376 1.00 0.00 C ATOM 534 CD2 LEU A 31 -4.045 2.047 -2.592 1.00 0.00 C ATOM 0 H LEU A 31 -1.529 0.010 -5.284 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.188 0.780 -5.165 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -1.556 2.244 -4.924 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -3.074 3.106 -4.769 1.00 0.00 H new ATOM 0 HG LEU A 31 -2.464 0.693 -3.062 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -1.654 2.238 -1.323 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -0.611 2.261 -2.765 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -1.762 3.588 -2.478 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -4.069 1.777 -1.536 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -4.270 3.108 -2.701 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -4.788 1.461 -3.133 1.00 0.00 H new ATOM 546 N GLN A 32 -2.578 2.052 -7.750 1.00 0.00 N ATOM 547 CA GLN A 32 -2.765 2.711 -9.037 1.00 0.00 C ATOM 548 C GLN A 32 -3.783 1.961 -9.890 1.00 0.00 C ATOM 549 O GLN A 32 -4.608 2.571 -10.570 1.00 0.00 O ATOM 550 CB GLN A 32 -1.432 2.811 -9.781 1.00 0.00 C ATOM 551 CG GLN A 32 -0.651 4.075 -9.462 1.00 0.00 C ATOM 552 CD GLN A 32 0.774 4.026 -9.978 1.00 0.00 C ATOM 553 OE1 GLN A 32 1.366 2.953 -10.097 1.00 0.00 O ATOM 554 NE2 GLN A 32 1.332 5.190 -10.287 1.00 0.00 N ATOM 0 H GLN A 32 -1.617 1.770 -7.556 1.00 0.00 H new ATOM 0 HA GLN A 32 -3.145 3.716 -8.851 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.821 1.944 -9.532 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.620 2.771 -10.854 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.162 4.933 -9.898 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.638 4.227 -8.383 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.804 6.055 -10.173 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.289 5.219 -10.639 1.00 0.00 H new ATOM 563 N SER A 33 -3.718 0.634 -9.850 1.00 0.00 N ATOM 564 CA SER A 33 -4.631 -0.200 -10.623 1.00 0.00 C ATOM 565 C SER A 33 -6.067 -0.025 -10.139 1.00 0.00 C ATOM 566 O SER A 33 -6.972 0.246 -10.929 1.00 0.00 O ATOM 567 CB SER A 33 -4.222 -1.670 -10.521 1.00 0.00 C ATOM 568 OG SER A 33 -4.597 -2.385 -11.686 1.00 0.00 O ATOM 0 H SER A 33 -3.043 0.113 -9.290 1.00 0.00 H new ATOM 0 HA SER A 33 -4.576 0.113 -11.666 1.00 0.00 H new ATOM 0 HB2 SER A 33 -3.144 -1.742 -10.378 1.00 0.00 H new ATOM 0 HB3 SER A 33 -4.691 -2.121 -9.647 1.00 0.00 H new ATOM 0 HG SER A 33 -4.323 -3.322 -11.597 1.00 0.00 H new ATOM 574 N TYR A 34 -6.269 -0.183 -8.836 1.00 0.00 N ATOM 575 CA TYR A 34 -7.595 -0.046 -8.245 1.00 0.00 C ATOM 576 C TYR A 34 -8.197 1.318 -8.570 1.00 0.00 C ATOM 577 O TYR A 34 -9.345 1.416 -9.006 1.00 0.00 O ATOM 578 CB TYR A 34 -7.524 -0.237 -6.729 1.00 0.00 C ATOM 579 CG TYR A 34 -8.810 0.112 -6.014 1.00 0.00 C ATOM 580 CD1 TYR A 34 -9.844 -0.811 -5.914 1.00 0.00 C ATOM 581 CD2 TYR A 34 -8.991 1.364 -5.440 1.00 0.00 C ATOM 582 CE1 TYR A 34 -11.021 -0.496 -5.262 1.00 0.00 C ATOM 583 CE2 TYR A 34 -10.163 1.686 -4.784 1.00 0.00 C ATOM 584 CZ TYR A 34 -11.175 0.753 -4.698 1.00 0.00 C ATOM 585 OH TYR A 34 -12.345 1.071 -4.048 1.00 0.00 O ATOM 0 H TYR A 34 -5.531 -0.406 -8.168 1.00 0.00 H new ATOM 0 HA TYR A 34 -8.236 -0.817 -8.671 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -7.268 -1.274 -6.513 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -6.718 0.379 -6.331 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -9.726 -1.791 -6.353 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -8.202 2.098 -5.508 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -11.816 -1.224 -5.195 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -10.286 2.663 -4.341 1.00 0.00 H new ATOM 0 HH TYR A 34 -12.291 1.988 -3.707 1.00 0.00 H new ATOM 595 N THR A 35 -7.414 2.370 -8.353 1.00 0.00 N ATOM 596 CA THR A 35 -7.868 3.729 -8.621 1.00 0.00 C ATOM 597 C THR A 35 -8.278 3.894 -10.080 1.00 0.00 C ATOM 598 O THR A 35 -9.341 4.439 -10.377 1.00 0.00 O ATOM 599 CB THR A 35 -6.775 4.762 -8.287 1.00 0.00 C ATOM 600 OG1 THR A 35 -6.431 4.680 -6.899 1.00 0.00 O ATOM 601 CG2 THR A 35 -7.244 6.171 -8.615 1.00 0.00 C ATOM 0 H THR A 35 -6.462 2.307 -7.992 1.00 0.00 H new ATOM 0 HA THR A 35 -8.733 3.906 -7.981 1.00 0.00 H new ATOM 0 HB THR A 35 -5.897 4.538 -8.893 1.00 0.00 H new ATOM 0 HG1 THR A 35 -5.844 3.909 -6.752 1.00 0.00 H new ATOM 0 HG21 THR A 35 -6.456 6.883 -8.371 1.00 0.00 H new ATOM 0 HG22 THR A 35 -7.478 6.239 -9.678 1.00 0.00 H new ATOM 0 HG23 THR A 35 -8.135 6.403 -8.032 1.00 0.00 H new ATOM 609 N ARG A 36 -7.429 3.420 -10.986 1.00 0.00 N ATOM 610 CA ARG A 36 -7.704 3.516 -12.414 1.00 0.00 C ATOM 611 C ARG A 36 -8.909 2.660 -12.795 1.00 0.00 C ATOM 612 O ARG A 36 -9.707 3.041 -13.650 1.00 0.00 O ATOM 613 CB ARG A 36 -6.480 3.080 -13.221 1.00 0.00 C ATOM 614 CG ARG A 36 -6.619 3.318 -14.716 1.00 0.00 C ATOM 615 CD ARG A 36 -5.297 3.111 -15.439 1.00 0.00 C ATOM 616 NE ARG A 36 -4.974 1.695 -15.594 1.00 0.00 N ATOM 617 CZ ARG A 36 -3.854 1.254 -16.156 1.00 0.00 C ATOM 618 NH1 ARG A 36 -2.955 2.115 -16.614 1.00 0.00 N ATOM 619 NH2 ARG A 36 -3.632 -0.049 -16.261 1.00 0.00 N ATOM 0 H ARG A 36 -6.545 2.966 -10.756 1.00 0.00 H new ATOM 0 HA ARG A 36 -7.932 4.557 -12.645 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -5.605 3.617 -12.856 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -6.299 2.020 -13.046 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -7.369 2.641 -15.125 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -6.976 4.333 -14.892 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -5.343 3.582 -16.421 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -4.499 3.606 -14.885 1.00 0.00 H new ATOM 0 HE ARG A 36 -5.645 1.007 -15.252 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -3.123 3.118 -16.535 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -2.096 1.774 -17.045 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -4.322 -0.714 -15.910 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -2.772 -0.387 -16.693 1.00 0.00 H new ATOM 633 N GLN A 37 -9.032 1.502 -12.153 1.00 0.00 N ATOM 634 CA GLN A 37 -10.138 0.593 -12.426 1.00 0.00 C ATOM 635 C GLN A 37 -11.467 1.208 -11.999 1.00 0.00 C ATOM 636 O GLN A 37 -12.305 1.546 -12.836 1.00 0.00 O ATOM 637 CB GLN A 37 -9.923 -0.737 -11.702 1.00 0.00 C ATOM 638 CG GLN A 37 -8.920 -1.649 -12.390 1.00 0.00 C ATOM 639 CD GLN A 37 -9.424 -2.172 -13.721 1.00 0.00 C ATOM 640 OE1 GLN A 37 -9.226 -1.545 -14.762 1.00 0.00 O ATOM 641 NE2 GLN A 37 -10.079 -3.327 -13.694 1.00 0.00 N ATOM 0 H GLN A 37 -8.380 1.172 -11.441 1.00 0.00 H new ATOM 0 HA GLN A 37 -10.170 0.413 -13.501 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -9.583 -0.537 -10.686 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -10.878 -1.256 -11.622 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -7.988 -1.105 -12.547 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -8.692 -2.491 -11.736 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -10.220 -3.813 -12.808 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -10.441 -3.728 -14.559 1.00 0.00 H new ATOM 650 N THR A 38 -11.654 1.351 -10.691 1.00 0.00 N ATOM 651 CA THR A 38 -12.882 1.924 -10.153 1.00 0.00 C ATOM 652 C THR A 38 -12.971 3.415 -10.456 1.00 0.00 C ATOM 653 O THR A 38 -14.056 3.947 -10.687 1.00 0.00 O ATOM 654 CB THR A 38 -12.979 1.714 -8.630 1.00 0.00 C ATOM 655 OG1 THR A 38 -11.781 2.175 -7.994 1.00 0.00 O ATOM 656 CG2 THR A 38 -13.202 0.247 -8.298 1.00 0.00 C ATOM 0 H THR A 38 -10.971 1.078 -9.984 1.00 0.00 H new ATOM 0 HA THR A 38 -13.711 1.408 -10.637 1.00 0.00 H new ATOM 0 HB THR A 38 -13.830 2.287 -8.261 1.00 0.00 H new ATOM 0 HG1 THR A 38 -11.008 1.709 -8.375 1.00 0.00 H new ATOM 0 HG21 THR A 38 -13.267 0.124 -7.217 1.00 0.00 H new ATOM 0 HG22 THR A 38 -14.130 -0.093 -8.758 1.00 0.00 H new ATOM 0 HG23 THR A 38 -12.369 -0.343 -8.681 1.00 0.00 H new ATOM 664 N GLY A 39 -11.822 4.085 -10.453 1.00 0.00 N ATOM 665 CA GLY A 39 -11.794 5.509 -10.730 1.00 0.00 C ATOM 666 C GLY A 39 -11.675 6.343 -9.469 1.00 0.00 C ATOM 667 O GLY A 39 -11.171 7.465 -9.505 1.00 0.00 O ATOM 0 H GLY A 39 -10.911 3.667 -10.264 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -10.955 5.731 -11.389 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -12.702 5.790 -11.264 1.00 0.00 H new ATOM 671 N ILE A 40 -12.141 5.793 -8.353 1.00 0.00 N ATOM 672 CA ILE A 40 -12.085 6.494 -7.076 1.00 0.00 C ATOM 673 C ILE A 40 -10.644 6.803 -6.681 1.00 0.00 C ATOM 674 O ILE A 40 -9.831 5.897 -6.501 1.00 0.00 O ATOM 675 CB ILE A 40 -12.748 5.674 -5.954 1.00 0.00 C ATOM 676 CG1 ILE A 40 -14.213 5.394 -6.295 1.00 0.00 C ATOM 677 CG2 ILE A 40 -12.639 6.409 -4.626 1.00 0.00 C ATOM 678 CD1 ILE A 40 -14.852 4.351 -5.405 1.00 0.00 C ATOM 0 H ILE A 40 -12.561 4.865 -8.307 1.00 0.00 H new ATOM 0 HA ILE A 40 -12.632 7.428 -7.205 1.00 0.00 H new ATOM 0 HB ILE A 40 -12.227 4.721 -5.864 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -14.779 6.322 -6.218 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -14.280 5.065 -7.332 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -13.112 5.817 -3.843 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -11.588 6.562 -4.380 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -13.138 7.375 -4.703 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -15.890 4.204 -5.704 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -14.310 3.410 -5.500 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -14.817 4.687 -4.369 1.00 0.00 H new ATOM 690 N VAL A 41 -10.336 8.089 -6.547 1.00 0.00 N ATOM 691 CA VAL A 41 -8.994 8.518 -6.170 1.00 0.00 C ATOM 692 C VAL A 41 -8.783 8.403 -4.665 1.00 0.00 C ATOM 693 O VAL A 41 -9.367 9.156 -3.885 1.00 0.00 O ATOM 694 CB VAL A 41 -8.727 9.971 -6.605 1.00 0.00 C ATOM 695 CG1 VAL A 41 -7.353 10.425 -6.137 1.00 0.00 C ATOM 696 CG2 VAL A 41 -8.857 10.108 -8.115 1.00 0.00 C ATOM 0 H VAL A 41 -10.997 8.852 -6.694 1.00 0.00 H new ATOM 0 HA VAL A 41 -8.295 7.858 -6.683 1.00 0.00 H new ATOM 0 HB VAL A 41 -9.474 10.614 -6.139 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -7.182 11.454 -6.454 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -7.301 10.367 -5.050 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -6.589 9.780 -6.572 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -8.665 11.141 -8.404 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -8.134 9.454 -8.603 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -9.865 9.827 -8.420 1.00 0.00 H new ATOM 706 N LEU A 42 -7.944 7.455 -4.262 1.00 0.00 N ATOM 707 CA LEU A 42 -7.653 7.240 -2.849 1.00 0.00 C ATOM 708 C LEU A 42 -6.899 8.429 -2.261 1.00 0.00 C ATOM 709 O LEU A 42 -5.737 8.663 -2.590 1.00 0.00 O ATOM 710 CB LEU A 42 -6.835 5.961 -2.665 1.00 0.00 C ATOM 711 CG LEU A 42 -7.590 4.646 -2.866 1.00 0.00 C ATOM 712 CD1 LEU A 42 -6.635 3.465 -2.790 1.00 0.00 C ATOM 713 CD2 LEU A 42 -8.699 4.505 -1.834 1.00 0.00 C ATOM 0 H LEU A 42 -7.453 6.823 -4.894 1.00 0.00 H new ATOM 0 HA LEU A 42 -8.600 7.137 -2.320 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -5.997 5.986 -3.362 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -6.413 5.965 -1.660 1.00 0.00 H new ATOM 0 HG LEU A 42 -8.043 4.657 -3.857 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -7.190 2.538 -2.935 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -5.877 3.560 -3.567 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -6.153 3.450 -1.813 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -9.226 3.564 -1.992 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -8.268 4.516 -0.833 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -9.399 5.334 -1.937 1.00 0.00 H new ATOM 725 N ASN A 43 -7.568 9.174 -1.388 1.00 0.00 N ATOM 726 CA ASN A 43 -6.961 10.338 -0.752 1.00 0.00 C ATOM 727 C ASN A 43 -6.209 9.936 0.513 1.00 0.00 C ATOM 728 O ASN A 43 -6.721 9.178 1.337 1.00 0.00 O ATOM 729 CB ASN A 43 -8.031 11.378 -0.415 1.00 0.00 C ATOM 730 CG ASN A 43 -8.530 12.114 -1.643 1.00 0.00 C ATOM 731 OD1 ASN A 43 -7.877 13.035 -2.135 1.00 0.00 O ATOM 732 ND2 ASN A 43 -9.692 11.711 -2.143 1.00 0.00 N ATOM 0 H ASN A 43 -8.531 8.993 -1.104 1.00 0.00 H new ATOM 0 HA ASN A 43 -6.249 10.774 -1.453 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -8.870 10.885 0.076 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -7.624 12.097 0.296 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -10.078 12.169 -2.968 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -10.198 10.943 -1.702 1.00 0.00 H new ATOM 739 N ARG A 44 -4.992 10.450 0.660 1.00 0.00 N ATOM 740 CA ARG A 44 -4.169 10.145 1.824 1.00 0.00 C ATOM 741 C ARG A 44 -5.022 10.064 3.087 1.00 0.00 C ATOM 742 O ARG A 44 -6.119 10.619 3.161 1.00 0.00 O ATOM 743 CB ARG A 44 -3.081 11.205 1.998 1.00 0.00 C ATOM 744 CG ARG A 44 -1.789 10.878 1.268 1.00 0.00 C ATOM 745 CD ARG A 44 -0.685 11.862 1.620 1.00 0.00 C ATOM 746 NE ARG A 44 -0.834 13.129 0.909 1.00 0.00 N ATOM 747 CZ ARG A 44 -0.468 13.310 -0.355 1.00 0.00 C ATOM 748 NH1 ARG A 44 0.065 12.310 -1.044 1.00 0.00 N ATOM 749 NH2 ARG A 44 -0.636 14.493 -0.933 1.00 0.00 N ATOM 0 H ARG A 44 -4.554 11.080 -0.013 1.00 0.00 H new ATOM 0 HA ARG A 44 -3.699 9.175 1.661 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -3.458 12.163 1.640 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -2.868 11.324 3.060 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -1.472 9.867 1.523 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -1.964 10.895 0.192 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -0.693 12.046 2.694 1.00 0.00 H new ATOM 0 HD3 ARG A 44 0.283 11.423 1.379 1.00 0.00 H new ATOM 0 HE ARG A 44 -1.241 13.918 1.411 1.00 0.00 H new ATOM 0 HH11 ARG A 44 0.195 11.399 -0.603 1.00 0.00 H new ATOM 0 HH12 ARG A 44 0.345 12.452 -2.014 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -1.046 15.264 -0.406 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -0.355 14.631 -1.904 1.00 0.00 H new