USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 322 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 24 SER OG : rot -99:sc= 0.0657 USER MOD Set 1.2: A 27 THR OG1 : rot -90:sc= -0.917 USER MOD Single : A 1 ALA N :NH3+ 165:sc= 0.17 (180deg=0.125) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.223 USER MOD Single : A 10 TYR OH : rot -9:sc= -0.406 USER MOD Single : A 12 TYR OH : rot 149:sc= 0.467 USER MOD Single : A 21 ASN : amide:sc= 0.256 X(o=0.26,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ -118:sc= 0 (180deg=-0.0926) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 3.211 -8.591 -3.140 1.00 0.00 N ATOM 2 CA ALA A 1 3.108 -7.249 -3.784 1.00 0.00 C ATOM 3 C ALA A 1 2.751 -6.188 -2.741 1.00 0.00 C ATOM 4 O ALA A 1 1.595 -5.967 -2.436 1.00 0.00 O ATOM 5 CB ALA A 1 1.987 -7.389 -4.815 1.00 0.00 C ATOM 0 H1 ALA A 1 3.200 -9.329 -3.872 1.00 0.00 H new ATOM 0 H2 ALA A 1 4.099 -8.651 -2.602 1.00 0.00 H new ATOM 0 H3 ALA A 1 2.406 -8.730 -2.496 1.00 0.00 H new ATOM 0 HA ALA A 1 4.046 -6.938 -4.243 1.00 0.00 H new ATOM 0 HB1 ALA A 1 1.849 -6.440 -5.334 1.00 0.00 H new ATOM 0 HB2 ALA A 1 2.251 -8.162 -5.537 1.00 0.00 H new ATOM 0 HB3 ALA A 1 1.061 -7.665 -4.310 1.00 0.00 H new ATOM 13 N LYS A 2 3.745 -5.540 -2.188 1.00 0.00 N ATOM 14 CA LYS A 2 3.484 -4.496 -1.156 1.00 0.00 C ATOM 15 C LYS A 2 3.116 -3.157 -1.818 1.00 0.00 C ATOM 16 O LYS A 2 3.412 -2.920 -2.976 1.00 0.00 O ATOM 17 CB LYS A 2 4.794 -4.394 -0.360 1.00 0.00 C ATOM 18 CG LYS A 2 5.918 -3.812 -1.229 1.00 0.00 C ATOM 19 CD LYS A 2 7.178 -3.631 -0.378 1.00 0.00 C ATOM 20 CE LYS A 2 7.179 -2.238 0.259 1.00 0.00 C ATOM 21 NZ LYS A 2 8.196 -1.462 -0.505 1.00 0.00 N ATOM 0 H LYS A 2 4.729 -5.691 -2.409 1.00 0.00 H new ATOM 0 HA LYS A 2 2.642 -4.749 -0.511 1.00 0.00 H new ATOM 0 HB2 LYS A 2 4.643 -3.764 0.517 1.00 0.00 H new ATOM 0 HB3 LYS A 2 5.082 -5.381 0.002 1.00 0.00 H new ATOM 0 HG2 LYS A 2 6.125 -4.476 -2.068 1.00 0.00 H new ATOM 0 HG3 LYS A 2 5.609 -2.855 -1.649 1.00 0.00 H new ATOM 0 HD2 LYS A 2 7.217 -4.396 0.398 1.00 0.00 H new ATOM 0 HD3 LYS A 2 8.067 -3.759 -0.996 1.00 0.00 H new ATOM 0 HE2 LYS A 2 6.196 -1.773 0.191 1.00 0.00 H new ATOM 0 HE3 LYS A 2 7.435 -2.289 1.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 8.253 -0.496 -0.125 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 9.124 -1.924 -0.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 7.922 -1.424 -1.508 1.00 0.00 H new ATOM 35 N TRP A 3 2.476 -2.287 -1.079 1.00 0.00 N ATOM 36 CA TRP A 3 2.081 -0.958 -1.639 1.00 0.00 C ATOM 37 C TRP A 3 2.510 0.147 -0.677 1.00 0.00 C ATOM 38 O TRP A 3 1.960 0.279 0.399 1.00 0.00 O ATOM 39 CB TRP A 3 0.557 -1.007 -1.736 1.00 0.00 C ATOM 40 CG TRP A 3 0.147 -1.663 -3.012 1.00 0.00 C ATOM 41 CD1 TRP A 3 0.357 -2.959 -3.334 1.00 0.00 C ATOM 42 CD2 TRP A 3 -0.557 -1.072 -4.132 1.00 0.00 C ATOM 43 NE1 TRP A 3 -0.156 -3.191 -4.600 1.00 0.00 N ATOM 44 CE2 TRP A 3 -0.735 -2.054 -5.129 1.00 0.00 C ATOM 45 CE3 TRP A 3 -1.044 0.217 -4.370 1.00 0.00 C ATOM 46 CZ2 TRP A 3 -1.380 -1.762 -6.331 1.00 0.00 C ATOM 47 CZ3 TRP A 3 -1.697 0.519 -5.576 1.00 0.00 C ATOM 48 CH2 TRP A 3 -1.864 -0.470 -6.556 1.00 0.00 C ATOM 0 H TRP A 3 2.208 -2.440 -0.107 1.00 0.00 H new ATOM 0 HA TRP A 3 2.545 -0.756 -2.604 1.00 0.00 H new ATOM 0 HB2 TRP A 3 0.148 -1.556 -0.888 1.00 0.00 H new ATOM 0 HB3 TRP A 3 0.149 0.003 -1.689 1.00 0.00 H new ATOM 0 HD1 TRP A 3 0.844 -3.692 -2.708 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -0.112 -4.089 -5.081 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -0.917 0.985 -3.622 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -1.504 -2.528 -7.082 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -2.072 1.517 -5.749 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -2.366 -0.234 -7.483 1.00 0.00 H new ATOM 59 N VAL A 4 3.488 0.933 -1.045 1.00 0.00 N ATOM 60 CA VAL A 4 3.955 2.018 -0.131 1.00 0.00 C ATOM 61 C VAL A 4 3.160 3.304 -0.357 1.00 0.00 C ATOM 62 O VAL A 4 2.820 3.657 -1.470 1.00 0.00 O ATOM 63 CB VAL A 4 5.439 2.223 -0.461 1.00 0.00 C ATOM 64 CG1 VAL A 4 5.606 2.663 -1.925 1.00 0.00 C ATOM 65 CG2 VAL A 4 6.028 3.290 0.477 1.00 0.00 C ATOM 0 H VAL A 4 3.982 0.871 -1.935 1.00 0.00 H new ATOM 0 HA VAL A 4 3.810 1.751 0.916 1.00 0.00 H new ATOM 0 HB VAL A 4 5.969 1.281 -0.320 1.00 0.00 H new ATOM 0 HG11 VAL A 4 6.664 2.804 -2.144 1.00 0.00 H new ATOM 0 HG12 VAL A 4 5.198 1.896 -2.584 1.00 0.00 H new ATOM 0 HG13 VAL A 4 5.074 3.600 -2.086 1.00 0.00 H new ATOM 0 HG21 VAL A 4 7.083 3.437 0.244 1.00 0.00 H new ATOM 0 HG22 VAL A 4 5.492 4.229 0.342 1.00 0.00 H new ATOM 0 HG23 VAL A 4 5.927 2.961 1.511 1.00 0.00 H new ATOM 75 N LEU A 5 2.876 4.006 0.705 1.00 0.00 N ATOM 76 CA LEU A 5 2.117 5.280 0.596 1.00 0.00 C ATOM 77 C LEU A 5 3.102 6.455 0.607 1.00 0.00 C ATOM 78 O LEU A 5 3.628 6.822 1.640 1.00 0.00 O ATOM 79 CB LEU A 5 1.214 5.308 1.838 1.00 0.00 C ATOM 80 CG LEU A 5 -0.251 5.489 1.432 1.00 0.00 C ATOM 81 CD1 LEU A 5 -1.117 5.544 2.690 1.00 0.00 C ATOM 82 CD2 LEU A 5 -0.422 6.792 0.643 1.00 0.00 C ATOM 0 H LEU A 5 3.142 3.746 1.655 1.00 0.00 H new ATOM 0 HA LEU A 5 1.534 5.355 -0.322 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.330 4.381 2.400 1.00 0.00 H new ATOM 0 HB3 LEU A 5 1.518 6.121 2.498 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.555 4.651 0.806 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -2.162 5.673 2.407 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.005 4.616 3.250 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -0.803 6.383 3.311 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.468 6.911 0.359 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.116 7.635 1.262 1.00 0.00 H new ATOM 0 HD23 LEU A 5 0.196 6.758 -0.254 1.00 0.00 H new ATOM 94 N LYS A 6 3.361 7.037 -0.538 1.00 0.00 N ATOM 95 CA LYS A 6 4.325 8.184 -0.610 1.00 0.00 C ATOM 96 C LYS A 6 3.947 9.292 0.383 1.00 0.00 C ATOM 97 O LYS A 6 4.779 10.086 0.779 1.00 0.00 O ATOM 98 CB LYS A 6 4.223 8.703 -2.046 1.00 0.00 C ATOM 99 CG LYS A 6 4.717 7.628 -3.016 1.00 0.00 C ATOM 100 CD LYS A 6 6.204 7.843 -3.305 1.00 0.00 C ATOM 101 CE LYS A 6 6.364 8.898 -4.402 1.00 0.00 C ATOM 102 NZ LYS A 6 7.778 9.354 -4.292 1.00 0.00 N ATOM 0 H LYS A 6 2.946 6.768 -1.430 1.00 0.00 H new ATOM 0 HA LYS A 6 5.337 7.870 -0.352 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.191 8.968 -2.275 1.00 0.00 H new ATOM 0 HB3 LYS A 6 4.817 9.610 -2.159 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.558 6.638 -2.589 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.146 7.670 -3.943 1.00 0.00 H new ATOM 0 HD2 LYS A 6 6.719 8.164 -2.399 1.00 0.00 H new ATOM 0 HD3 LYS A 6 6.664 6.905 -3.618 1.00 0.00 H new ATOM 0 HE2 LYS A 6 6.160 8.478 -5.387 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.670 9.726 -4.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 7.966 10.080 -5.013 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 7.941 9.755 -3.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 8.416 8.546 -4.440 1.00 0.00 H new ATOM 116 N ILE A 7 2.701 9.352 0.782 1.00 0.00 N ATOM 117 CA ILE A 7 2.269 10.412 1.744 1.00 0.00 C ATOM 118 C ILE A 7 2.824 10.134 3.148 1.00 0.00 C ATOM 119 O ILE A 7 2.900 11.026 3.973 1.00 0.00 O ATOM 120 CB ILE A 7 0.735 10.354 1.748 1.00 0.00 C ATOM 121 CG1 ILE A 7 0.206 10.625 0.336 1.00 0.00 C ATOM 122 CG2 ILE A 7 0.177 11.414 2.703 1.00 0.00 C ATOM 123 CD1 ILE A 7 -1.243 10.150 0.236 1.00 0.00 C ATOM 0 H ILE A 7 1.964 8.713 0.483 1.00 0.00 H new ATOM 0 HA ILE A 7 2.639 11.395 1.454 1.00 0.00 H new ATOM 0 HB ILE A 7 0.419 9.364 2.077 1.00 0.00 H new ATOM 0 HG12 ILE A 7 0.267 11.690 0.111 1.00 0.00 H new ATOM 0 HG13 ILE A 7 0.821 10.108 -0.400 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -0.912 11.368 2.701 1.00 0.00 H new ATOM 0 HG22 ILE A 7 0.547 11.226 3.711 1.00 0.00 H new ATOM 0 HG23 ILE A 7 0.499 12.403 2.377 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -1.620 10.342 -0.768 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.291 9.081 0.443 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.853 10.688 0.962 1.00 0.00 H new ATOM 135 N THR A 8 3.202 8.909 3.435 1.00 0.00 N ATOM 136 CA THR A 8 3.738 8.594 4.797 1.00 0.00 C ATOM 137 C THR A 8 4.779 7.472 4.735 1.00 0.00 C ATOM 138 O THR A 8 5.845 7.572 5.314 1.00 0.00 O ATOM 139 CB THR A 8 2.525 8.125 5.604 1.00 0.00 C ATOM 140 OG1 THR A 8 1.962 6.979 4.981 1.00 0.00 O ATOM 141 CG2 THR A 8 1.478 9.236 5.666 1.00 0.00 C ATOM 0 H THR A 8 3.163 8.120 2.790 1.00 0.00 H new ATOM 0 HA THR A 8 4.230 9.460 5.239 1.00 0.00 H new ATOM 0 HB THR A 8 2.841 7.877 6.617 1.00 0.00 H new ATOM 0 HG1 THR A 8 1.186 6.675 5.496 1.00 0.00 H new ATOM 0 HG21 THR A 8 0.618 8.894 6.242 1.00 0.00 H new ATOM 0 HG22 THR A 8 1.909 10.116 6.145 1.00 0.00 H new ATOM 0 HG23 THR A 8 1.159 9.492 4.656 1.00 0.00 H new ATOM 149 N GLY A 9 4.466 6.398 4.059 1.00 0.00 N ATOM 150 CA GLY A 9 5.416 5.251 3.977 1.00 0.00 C ATOM 151 C GLY A 9 4.705 3.949 4.384 1.00 0.00 C ATOM 152 O GLY A 9 5.277 2.879 4.311 1.00 0.00 O ATOM 0 H GLY A 9 3.588 6.266 3.557 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.804 5.161 2.962 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.270 5.428 4.630 1.00 0.00 H new ATOM 156 N TYR A 10 3.454 4.024 4.806 1.00 0.00 N ATOM 157 CA TYR A 10 2.704 2.784 5.210 1.00 0.00 C ATOM 158 C TYR A 10 2.798 1.728 4.087 1.00 0.00 C ATOM 159 O TYR A 10 3.013 2.059 2.937 1.00 0.00 O ATOM 160 CB TYR A 10 1.255 3.282 5.438 1.00 0.00 C ATOM 161 CG TYR A 10 0.244 2.160 5.310 1.00 0.00 C ATOM 162 CD1 TYR A 10 0.007 1.290 6.380 1.00 0.00 C ATOM 163 CD2 TYR A 10 -0.457 2.001 4.110 1.00 0.00 C ATOM 164 CE1 TYR A 10 -0.933 0.259 6.248 1.00 0.00 C ATOM 165 CE2 TYR A 10 -1.393 0.975 3.977 1.00 0.00 C ATOM 166 CZ TYR A 10 -1.633 0.102 5.045 1.00 0.00 C ATOM 167 OH TYR A 10 -2.560 -0.913 4.914 1.00 0.00 O ATOM 0 H TYR A 10 2.924 4.891 4.887 1.00 0.00 H new ATOM 0 HA TYR A 10 3.099 2.298 6.102 1.00 0.00 H new ATOM 0 HB2 TYR A 10 1.177 3.730 6.429 1.00 0.00 H new ATOM 0 HB3 TYR A 10 1.022 4.064 4.716 1.00 0.00 H new ATOM 0 HD1 TYR A 10 0.548 1.413 7.307 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -0.273 2.674 3.285 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -1.117 -0.414 7.073 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -1.933 0.854 3.049 1.00 0.00 H new ATOM 0 HH TYR A 10 -2.502 -1.511 5.688 1.00 0.00 H new ATOM 177 N ILE A 11 2.657 0.467 4.422 1.00 0.00 N ATOM 178 CA ILE A 11 2.759 -0.598 3.375 1.00 0.00 C ATOM 179 C ILE A 11 1.608 -1.602 3.491 1.00 0.00 C ATOM 180 O ILE A 11 1.421 -2.224 4.520 1.00 0.00 O ATOM 181 CB ILE A 11 4.085 -1.321 3.642 1.00 0.00 C ATOM 182 CG1 ILE A 11 5.249 -0.314 3.711 1.00 0.00 C ATOM 183 CG2 ILE A 11 4.348 -2.332 2.522 1.00 0.00 C ATOM 184 CD1 ILE A 11 5.379 0.449 2.387 1.00 0.00 C ATOM 0 H ILE A 11 2.477 0.131 5.368 1.00 0.00 H new ATOM 0 HA ILE A 11 2.712 -0.161 2.377 1.00 0.00 H new ATOM 0 HB ILE A 11 4.015 -1.838 4.599 1.00 0.00 H new ATOM 0 HG12 ILE A 11 5.082 0.389 4.527 1.00 0.00 H new ATOM 0 HG13 ILE A 11 6.179 -0.839 3.928 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.290 -2.847 2.710 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.537 -3.060 2.491 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.404 -1.810 1.567 1.00 0.00 H new ATOM 0 HD11 ILE A 11 6.206 1.156 2.454 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.569 -0.256 1.578 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.454 0.990 2.187 1.00 0.00 H new ATOM 196 N TYR A 12 0.865 -1.792 2.429 1.00 0.00 N ATOM 197 CA TYR A 12 -0.243 -2.791 2.459 1.00 0.00 C ATOM 198 C TYR A 12 0.302 -4.121 1.928 1.00 0.00 C ATOM 199 O TYR A 12 0.611 -4.247 0.757 1.00 0.00 O ATOM 200 CB TYR A 12 -1.345 -2.215 1.543 1.00 0.00 C ATOM 201 CG TYR A 12 -2.363 -3.284 1.170 1.00 0.00 C ATOM 202 CD1 TYR A 12 -3.414 -3.584 2.045 1.00 0.00 C ATOM 203 CD2 TYR A 12 -2.253 -3.972 -0.054 1.00 0.00 C ATOM 204 CE1 TYR A 12 -4.354 -4.566 1.702 1.00 0.00 C ATOM 205 CE2 TYR A 12 -3.198 -4.953 -0.391 1.00 0.00 C ATOM 206 CZ TYR A 12 -4.246 -5.246 0.488 1.00 0.00 C ATOM 207 OH TYR A 12 -5.177 -6.209 0.163 1.00 0.00 O ATOM 0 H TYR A 12 0.979 -1.298 1.544 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.643 -2.972 3.457 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -1.848 -1.390 2.048 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -0.894 -1.807 0.639 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -3.501 -3.059 2.985 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -1.443 -3.745 -0.732 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -5.163 -4.797 2.379 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -3.116 -5.482 -1.329 1.00 0.00 H new ATOM 0 HH TYR A 12 -5.290 -6.239 -0.810 1.00 0.00 H new ATOM 217 N ASP A 13 0.421 -5.104 2.777 1.00 0.00 N ATOM 218 CA ASP A 13 0.946 -6.422 2.319 1.00 0.00 C ATOM 219 C ASP A 13 -0.172 -7.187 1.618 1.00 0.00 C ATOM 220 O ASP A 13 -0.893 -7.952 2.227 1.00 0.00 O ATOM 221 CB ASP A 13 1.385 -7.145 3.592 1.00 0.00 C ATOM 222 CG ASP A 13 2.109 -8.440 3.221 1.00 0.00 C ATOM 223 OD1 ASP A 13 3.261 -8.359 2.825 1.00 0.00 O ATOM 224 OD2 ASP A 13 1.500 -9.491 3.336 1.00 0.00 O ATOM 0 H ASP A 13 0.178 -5.052 3.766 1.00 0.00 H new ATOM 0 HA ASP A 13 1.772 -6.328 1.614 1.00 0.00 H new ATOM 0 HB2 ASP A 13 2.043 -6.504 4.178 1.00 0.00 H new ATOM 0 HB3 ASP A 13 0.518 -7.366 4.214 1.00 0.00 H new ATOM 229 N GLU A 14 -0.325 -6.968 0.334 1.00 0.00 N ATOM 230 CA GLU A 14 -1.407 -7.661 -0.435 1.00 0.00 C ATOM 231 C GLU A 14 -1.346 -9.180 -0.230 1.00 0.00 C ATOM 232 O GLU A 14 -2.335 -9.866 -0.396 1.00 0.00 O ATOM 233 CB GLU A 14 -1.156 -7.293 -1.902 1.00 0.00 C ATOM 234 CG GLU A 14 -2.314 -7.791 -2.759 1.00 0.00 C ATOM 235 CD GLU A 14 -1.781 -8.341 -4.085 1.00 0.00 C ATOM 236 OE1 GLU A 14 -1.396 -9.499 -4.111 1.00 0.00 O ATOM 237 OE2 GLU A 14 -1.768 -7.596 -5.051 1.00 0.00 O ATOM 0 H GLU A 14 0.256 -6.336 -0.217 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.399 -7.353 -0.103 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.053 -6.213 -2.004 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.221 -7.736 -2.244 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -2.864 -8.568 -2.227 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -3.014 -6.977 -2.948 1.00 0.00 H new ATOM 244 N ASP A 15 -0.207 -9.707 0.151 1.00 0.00 N ATOM 245 CA ASP A 15 -0.111 -11.179 0.393 1.00 0.00 C ATOM 246 C ASP A 15 -1.029 -11.550 1.560 1.00 0.00 C ATOM 247 O ASP A 15 -1.590 -12.628 1.611 1.00 0.00 O ATOM 248 CB ASP A 15 1.353 -11.442 0.754 1.00 0.00 C ATOM 249 CG ASP A 15 2.203 -11.421 -0.518 1.00 0.00 C ATOM 250 OD1 ASP A 15 2.025 -10.511 -1.310 1.00 0.00 O ATOM 251 OD2 ASP A 15 3.018 -12.315 -0.677 1.00 0.00 O ATOM 0 H ASP A 15 0.655 -9.184 0.304 1.00 0.00 H new ATOM 0 HA ASP A 15 -0.413 -11.769 -0.472 1.00 0.00 H new ATOM 0 HB2 ASP A 15 1.708 -10.685 1.454 1.00 0.00 H new ATOM 0 HB3 ASP A 15 1.448 -12.407 1.252 1.00 0.00 H new ATOM 256 N ALA A 16 -1.192 -10.644 2.491 1.00 0.00 N ATOM 257 CA ALA A 16 -2.079 -10.900 3.662 1.00 0.00 C ATOM 258 C ALA A 16 -3.324 -10.015 3.571 1.00 0.00 C ATOM 259 O ALA A 16 -4.384 -10.368 4.048 1.00 0.00 O ATOM 260 CB ALA A 16 -1.247 -10.507 4.880 1.00 0.00 C ATOM 0 H ALA A 16 -0.742 -9.728 2.488 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.414 -11.936 3.710 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -1.831 -10.667 5.786 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.345 -11.118 4.917 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.970 -9.455 4.807 1.00 0.00 H new ATOM 266 N GLY A 17 -3.191 -8.861 2.968 1.00 0.00 N ATOM 267 CA GLY A 17 -4.352 -7.936 2.845 1.00 0.00 C ATOM 268 C GLY A 17 -4.275 -6.873 3.939 1.00 0.00 C ATOM 269 O GLY A 17 -3.483 -5.953 3.867 1.00 0.00 O ATOM 0 H GLY A 17 -2.323 -8.521 2.554 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.351 -7.463 1.863 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -5.285 -8.493 2.930 1.00 0.00 H new ATOM 273 N ASP A 18 -5.091 -6.993 4.955 1.00 0.00 N ATOM 274 CA ASP A 18 -5.079 -5.988 6.062 1.00 0.00 C ATOM 275 C ASP A 18 -6.030 -6.432 7.183 1.00 0.00 C ATOM 276 O ASP A 18 -7.190 -6.067 7.181 1.00 0.00 O ATOM 277 CB ASP A 18 -5.572 -4.677 5.438 1.00 0.00 C ATOM 278 CG ASP A 18 -4.797 -3.503 6.039 1.00 0.00 C ATOM 279 OD1 ASP A 18 -5.021 -3.206 7.201 1.00 0.00 O ATOM 280 OD2 ASP A 18 -3.995 -2.921 5.329 1.00 0.00 O ATOM 0 H ASP A 18 -5.768 -7.747 5.066 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.086 -5.877 6.499 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -5.435 -4.702 4.357 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -6.639 -4.554 5.621 1.00 0.00 H new ATOM 285 N PRO A 19 -5.515 -7.198 8.115 1.00 0.00 N ATOM 286 CA PRO A 19 -6.352 -7.670 9.246 1.00 0.00 C ATOM 287 C PRO A 19 -6.785 -6.486 10.121 1.00 0.00 C ATOM 288 O PRO A 19 -7.741 -6.580 10.868 1.00 0.00 O ATOM 289 CB PRO A 19 -5.432 -8.630 10.001 1.00 0.00 C ATOM 290 CG PRO A 19 -4.051 -8.199 9.633 1.00 0.00 C ATOM 291 CD PRO A 19 -4.132 -7.690 8.219 1.00 0.00 C ATOM 0 HA PRO A 19 -7.277 -8.153 8.930 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -5.593 -8.568 11.077 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -5.615 -9.665 9.710 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -3.694 -7.420 10.307 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -3.351 -9.031 9.708 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -3.408 -6.896 8.035 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -3.930 -8.480 7.495 1.00 0.00 H new ATOM 299 N ASP A 20 -6.099 -5.370 10.023 1.00 0.00 N ATOM 300 CA ASP A 20 -6.485 -4.178 10.836 1.00 0.00 C ATOM 301 C ASP A 20 -7.664 -3.461 10.171 1.00 0.00 C ATOM 302 O ASP A 20 -8.504 -2.882 10.834 1.00 0.00 O ATOM 303 CB ASP A 20 -5.245 -3.280 10.845 1.00 0.00 C ATOM 304 CG ASP A 20 -5.331 -2.304 12.020 1.00 0.00 C ATOM 305 OD1 ASP A 20 -6.417 -1.805 12.271 1.00 0.00 O ATOM 306 OD2 ASP A 20 -4.312 -2.071 12.648 1.00 0.00 O ATOM 0 H ASP A 20 -5.291 -5.236 9.415 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.795 -4.445 11.846 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.344 -3.887 10.928 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.174 -2.731 9.906 1.00 0.00 H new ATOM 311 N ASN A 21 -7.731 -3.505 8.862 1.00 0.00 N ATOM 312 CA ASN A 21 -8.856 -2.836 8.139 1.00 0.00 C ATOM 313 C ASN A 21 -9.998 -3.828 7.873 1.00 0.00 C ATOM 314 O ASN A 21 -10.932 -3.521 7.155 1.00 0.00 O ATOM 315 CB ASN A 21 -8.245 -2.359 6.815 1.00 0.00 C ATOM 316 CG ASN A 21 -7.862 -0.883 6.929 1.00 0.00 C ATOM 317 OD1 ASN A 21 -8.717 -0.021 6.955 1.00 0.00 O ATOM 318 ND2 ASN A 21 -6.600 -0.553 6.999 1.00 0.00 N ATOM 0 H ASN A 21 -7.053 -3.977 8.263 1.00 0.00 H new ATOM 0 HA ASN A 21 -9.282 -2.017 8.718 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -7.366 -2.956 6.573 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -8.958 -2.498 6.003 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -6.333 0.428 7.075 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -5.882 -1.277 6.977 1.00 0.00 H new ATOM 325 N GLY A 22 -9.936 -5.018 8.437 1.00 0.00 N ATOM 326 CA GLY A 22 -11.020 -6.022 8.203 1.00 0.00 C ATOM 327 C GLY A 22 -11.150 -6.289 6.702 1.00 0.00 C ATOM 328 O GLY A 22 -12.170 -6.010 6.100 1.00 0.00 O ATOM 0 H GLY A 22 -9.181 -5.332 9.047 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.793 -6.949 8.730 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.965 -5.653 8.601 1.00 0.00 H new ATOM 332 N ILE A 23 -10.116 -6.810 6.094 1.00 0.00 N ATOM 333 CA ILE A 23 -10.164 -7.081 4.627 1.00 0.00 C ATOM 334 C ILE A 23 -9.919 -8.564 4.342 1.00 0.00 C ATOM 335 O ILE A 23 -9.489 -9.312 5.200 1.00 0.00 O ATOM 336 CB ILE A 23 -9.042 -6.217 4.033 1.00 0.00 C ATOM 337 CG1 ILE A 23 -9.297 -4.734 4.356 1.00 0.00 C ATOM 338 CG2 ILE A 23 -8.990 -6.405 2.512 1.00 0.00 C ATOM 339 CD1 ILE A 23 -10.653 -4.288 3.787 1.00 0.00 C ATOM 0 H ILE A 23 -9.239 -7.060 6.551 1.00 0.00 H new ATOM 0 HA ILE A 23 -11.136 -6.844 4.195 1.00 0.00 H new ATOM 0 HB ILE A 23 -8.091 -6.524 4.469 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -9.280 -4.582 5.435 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -8.500 -4.121 3.936 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -8.192 -5.790 2.096 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -8.798 -7.453 2.281 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -9.943 -6.106 2.076 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -10.819 -3.237 4.024 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -10.655 -4.421 2.705 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -11.448 -4.889 4.228 1.00 0.00 H new ATOM 351 N SER A 24 -10.197 -8.985 3.138 1.00 0.00 N ATOM 352 CA SER A 24 -9.993 -10.417 2.766 1.00 0.00 C ATOM 353 C SER A 24 -8.492 -10.757 2.754 1.00 0.00 C ATOM 354 O SER A 24 -7.680 -9.920 2.413 1.00 0.00 O ATOM 355 CB SER A 24 -10.586 -10.544 1.359 1.00 0.00 C ATOM 356 OG SER A 24 -10.046 -11.691 0.716 1.00 0.00 O ATOM 0 H SER A 24 -10.560 -8.395 2.389 1.00 0.00 H new ATOM 0 HA SER A 24 -10.464 -11.100 3.472 1.00 0.00 H new ATOM 0 HB2 SER A 24 -11.672 -10.624 1.417 1.00 0.00 H new ATOM 0 HB3 SER A 24 -10.363 -9.650 0.777 1.00 0.00 H new ATOM 0 HG SER A 24 -9.324 -11.418 0.113 1.00 0.00 H new ATOM 362 N PRO A 25 -8.162 -11.979 3.123 1.00 0.00 N ATOM 363 CA PRO A 25 -6.737 -12.399 3.138 1.00 0.00 C ATOM 364 C PRO A 25 -6.231 -12.594 1.706 1.00 0.00 C ATOM 365 O PRO A 25 -6.784 -13.371 0.950 1.00 0.00 O ATOM 366 CB PRO A 25 -6.757 -13.725 3.893 1.00 0.00 C ATOM 367 CG PRO A 25 -8.143 -14.256 3.710 1.00 0.00 C ATOM 368 CD PRO A 25 -9.057 -13.068 3.554 1.00 0.00 C ATOM 0 HA PRO A 25 -6.077 -11.665 3.601 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -6.014 -14.416 3.495 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -6.526 -13.581 4.948 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -8.196 -14.900 2.832 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -8.440 -14.860 4.567 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -9.836 -13.259 2.816 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -9.558 -12.825 4.491 1.00 0.00 H new ATOM 376 N GLY A 26 -5.192 -11.891 1.326 1.00 0.00 N ATOM 377 CA GLY A 26 -4.662 -12.032 -0.061 1.00 0.00 C ATOM 378 C GLY A 26 -5.584 -11.273 -1.013 1.00 0.00 C ATOM 379 O GLY A 26 -6.271 -11.859 -1.829 1.00 0.00 O ATOM 0 H GLY A 26 -4.691 -11.228 1.917 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -3.648 -11.637 -0.121 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -4.611 -13.084 -0.342 1.00 0.00 H new ATOM 383 N THR A 27 -5.614 -9.973 -0.896 1.00 0.00 N ATOM 384 CA THR A 27 -6.500 -9.152 -1.767 1.00 0.00 C ATOM 385 C THR A 27 -5.663 -8.131 -2.552 1.00 0.00 C ATOM 386 O THR A 27 -4.912 -7.369 -1.980 1.00 0.00 O ATOM 387 CB THR A 27 -7.460 -8.468 -0.770 1.00 0.00 C ATOM 388 OG1 THR A 27 -8.481 -9.385 -0.409 1.00 0.00 O ATOM 389 CG2 THR A 27 -8.104 -7.213 -1.377 1.00 0.00 C ATOM 0 H THR A 27 -5.057 -9.441 -0.228 1.00 0.00 H new ATOM 0 HA THR A 27 -7.039 -9.731 -2.516 1.00 0.00 H new ATOM 0 HB THR A 27 -6.885 -8.165 0.105 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.235 -9.296 -1.029 1.00 0.00 H new ATOM 0 HG21 THR A 27 -8.773 -6.758 -0.647 1.00 0.00 H new ATOM 0 HG22 THR A 27 -7.326 -6.500 -1.649 1.00 0.00 H new ATOM 0 HG23 THR A 27 -8.671 -7.489 -2.266 1.00 0.00 H new ATOM 397 N LYS A 28 -5.808 -8.102 -3.853 1.00 0.00 N ATOM 398 CA LYS A 28 -5.042 -7.119 -4.672 1.00 0.00 C ATOM 399 C LYS A 28 -5.421 -5.696 -4.250 1.00 0.00 C ATOM 400 O LYS A 28 -6.571 -5.313 -4.338 1.00 0.00 O ATOM 401 CB LYS A 28 -5.467 -7.376 -6.120 1.00 0.00 C ATOM 402 CG LYS A 28 -4.473 -8.333 -6.782 1.00 0.00 C ATOM 403 CD LYS A 28 -4.639 -9.732 -6.186 1.00 0.00 C ATOM 404 CE LYS A 28 -3.531 -10.648 -6.713 1.00 0.00 C ATOM 405 NZ LYS A 28 -4.092 -12.023 -6.616 1.00 0.00 N ATOM 0 H LYS A 28 -6.425 -8.718 -4.382 1.00 0.00 H new ATOM 0 HA LYS A 28 -3.964 -7.225 -4.546 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -6.470 -7.802 -6.146 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -5.505 -6.436 -6.671 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -4.642 -8.362 -7.858 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.454 -7.979 -6.628 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -4.597 -9.682 -5.098 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -5.616 -10.137 -6.449 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -3.269 -10.400 -7.742 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.622 -10.550 -6.120 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -3.390 -12.709 -6.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -4.326 -12.233 -5.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -4.953 -12.088 -7.196 1.00 0.00 H new ATOM 419 N PHE A 29 -4.473 -4.908 -3.783 1.00 0.00 N ATOM 420 CA PHE A 29 -4.799 -3.502 -3.350 1.00 0.00 C ATOM 421 C PHE A 29 -5.607 -2.771 -4.434 1.00 0.00 C ATOM 422 O PHE A 29 -6.536 -2.041 -4.139 1.00 0.00 O ATOM 423 CB PHE A 29 -3.441 -2.825 -3.143 1.00 0.00 C ATOM 424 CG PHE A 29 -3.643 -1.394 -2.698 1.00 0.00 C ATOM 425 CD1 PHE A 29 -3.870 -0.394 -3.651 1.00 0.00 C ATOM 426 CD2 PHE A 29 -3.600 -1.068 -1.339 1.00 0.00 C ATOM 427 CE1 PHE A 29 -4.054 0.933 -3.242 1.00 0.00 C ATOM 428 CE2 PHE A 29 -3.785 0.256 -0.931 1.00 0.00 C ATOM 429 CZ PHE A 29 -4.012 1.257 -1.883 1.00 0.00 C ATOM 0 H PHE A 29 -3.494 -5.175 -3.683 1.00 0.00 H new ATOM 0 HA PHE A 29 -5.408 -3.486 -2.446 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -2.863 -3.369 -2.396 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -2.867 -2.850 -4.070 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -3.903 -0.645 -4.701 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -3.424 -1.840 -0.604 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -4.228 1.705 -3.976 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -3.753 0.507 0.119 1.00 0.00 H new ATOM 0 HZ PHE A 29 -4.155 2.280 -1.567 1.00 0.00 H new ATOM 439 N GLU A 30 -5.266 -2.976 -5.679 1.00 0.00 N ATOM 440 CA GLU A 30 -6.021 -2.309 -6.783 1.00 0.00 C ATOM 441 C GLU A 30 -7.447 -2.876 -6.872 1.00 0.00 C ATOM 442 O GLU A 30 -8.320 -2.281 -7.476 1.00 0.00 O ATOM 443 CB GLU A 30 -5.233 -2.617 -8.064 1.00 0.00 C ATOM 444 CG GLU A 30 -5.108 -4.135 -8.252 1.00 0.00 C ATOM 445 CD GLU A 30 -5.195 -4.476 -9.741 1.00 0.00 C ATOM 446 OE1 GLU A 30 -4.372 -3.979 -10.491 1.00 0.00 O ATOM 447 OE2 GLU A 30 -6.086 -5.226 -10.105 1.00 0.00 O ATOM 0 H GLU A 30 -4.498 -3.576 -5.980 1.00 0.00 H new ATOM 0 HA GLU A 30 -6.117 -1.235 -6.621 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -5.736 -2.176 -8.925 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -4.242 -2.166 -8.008 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -4.160 -4.486 -7.843 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -5.900 -4.646 -7.705 1.00 0.00 H new ATOM 454 N GLU A 31 -7.686 -4.024 -6.279 1.00 0.00 N ATOM 455 CA GLU A 31 -9.048 -4.632 -6.331 1.00 0.00 C ATOM 456 C GLU A 31 -9.894 -4.182 -5.132 1.00 0.00 C ATOM 457 O GLU A 31 -11.109 -4.224 -5.179 1.00 0.00 O ATOM 458 CB GLU A 31 -8.807 -6.140 -6.276 1.00 0.00 C ATOM 459 CG GLU A 31 -10.140 -6.878 -6.428 1.00 0.00 C ATOM 460 CD GLU A 31 -9.917 -8.178 -7.202 1.00 0.00 C ATOM 461 OE1 GLU A 31 -8.877 -8.787 -7.013 1.00 0.00 O ATOM 462 OE2 GLU A 31 -10.791 -8.543 -7.971 1.00 0.00 O ATOM 0 H GLU A 31 -6.992 -4.564 -5.761 1.00 0.00 H new ATOM 0 HA GLU A 31 -9.593 -4.331 -7.226 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -8.122 -6.438 -7.070 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -8.336 -6.409 -5.330 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -10.562 -7.094 -5.447 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -10.859 -6.249 -6.953 1.00 0.00 H new ATOM 469 N LEU A 32 -9.268 -3.750 -4.059 1.00 0.00 N ATOM 470 CA LEU A 32 -10.051 -3.296 -2.860 1.00 0.00 C ATOM 471 C LEU A 32 -11.057 -2.202 -3.273 1.00 0.00 C ATOM 472 O LEU A 32 -10.819 -1.489 -4.227 1.00 0.00 O ATOM 473 CB LEU A 32 -9.011 -2.739 -1.878 1.00 0.00 C ATOM 474 CG LEU A 32 -8.531 -3.846 -0.932 1.00 0.00 C ATOM 475 CD1 LEU A 32 -7.330 -3.342 -0.130 1.00 0.00 C ATOM 476 CD2 LEU A 32 -9.653 -4.242 0.034 1.00 0.00 C ATOM 0 H LEU A 32 -8.254 -3.692 -3.962 1.00 0.00 H new ATOM 0 HA LEU A 32 -10.626 -4.106 -2.412 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -8.164 -2.328 -2.428 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -9.445 -1.921 -1.302 1.00 0.00 H new ATOM 0 HG LEU A 32 -8.246 -4.717 -1.522 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -6.987 -4.127 0.543 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -6.524 -3.072 -0.813 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -7.622 -2.467 0.451 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -9.299 -5.029 0.700 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -9.949 -3.374 0.623 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -10.510 -4.605 -0.533 1.00 0.00 H new ATOM 488 N PRO A 33 -12.159 -2.109 -2.559 1.00 0.00 N ATOM 489 CA PRO A 33 -13.187 -1.100 -2.900 1.00 0.00 C ATOM 490 C PRO A 33 -12.814 0.268 -2.327 1.00 0.00 C ATOM 491 O PRO A 33 -11.802 0.418 -1.668 1.00 0.00 O ATOM 492 CB PRO A 33 -14.450 -1.638 -2.237 1.00 0.00 C ATOM 493 CG PRO A 33 -13.977 -2.500 -1.105 1.00 0.00 C ATOM 494 CD PRO A 33 -12.551 -2.909 -1.389 1.00 0.00 C ATOM 0 HA PRO A 33 -13.301 -0.955 -3.974 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -15.079 -0.825 -1.874 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -15.049 -2.213 -2.943 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -14.036 -1.956 -0.162 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -14.613 -3.380 -1.006 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -11.904 -2.706 -0.536 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -12.479 -3.977 -1.597 1.00 0.00 H new ATOM 502 N ASP A 34 -13.628 1.264 -2.573 1.00 0.00 N ATOM 503 CA ASP A 34 -13.328 2.628 -2.041 1.00 0.00 C ATOM 504 C ASP A 34 -13.493 2.659 -0.521 1.00 0.00 C ATOM 505 O ASP A 34 -12.978 3.540 0.143 1.00 0.00 O ATOM 506 CB ASP A 34 -14.334 3.561 -2.715 1.00 0.00 C ATOM 507 CG ASP A 34 -13.958 5.015 -2.423 1.00 0.00 C ATOM 508 OD1 ASP A 34 -13.149 5.556 -3.158 1.00 0.00 O ATOM 509 OD2 ASP A 34 -14.485 5.563 -1.468 1.00 0.00 O ATOM 0 H ASP A 34 -14.487 1.191 -3.119 1.00 0.00 H new ATOM 0 HA ASP A 34 -12.301 2.928 -2.250 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -14.344 3.386 -3.791 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -15.340 3.354 -2.349 1.00 0.00 H new ATOM 514 N ASP A 35 -14.185 1.696 0.041 1.00 0.00 N ATOM 515 CA ASP A 35 -14.353 1.667 1.523 1.00 0.00 C ATOM 516 C ASP A 35 -12.985 1.506 2.203 1.00 0.00 C ATOM 517 O ASP A 35 -12.851 1.734 3.391 1.00 0.00 O ATOM 518 CB ASP A 35 -15.238 0.452 1.810 1.00 0.00 C ATOM 519 CG ASP A 35 -16.218 0.787 2.937 1.00 0.00 C ATOM 520 OD1 ASP A 35 -16.833 1.837 2.866 1.00 0.00 O ATOM 521 OD2 ASP A 35 -16.333 -0.012 3.852 1.00 0.00 O ATOM 0 H ASP A 35 -14.638 0.933 -0.463 1.00 0.00 H new ATOM 0 HA ASP A 35 -14.797 2.587 1.903 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -15.785 0.167 0.911 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -14.621 -0.402 2.092 1.00 0.00 H new ATOM 526 N TRP A 36 -11.967 1.118 1.462 1.00 0.00 N ATOM 527 CA TRP A 36 -10.616 0.951 2.073 1.00 0.00 C ATOM 528 C TRP A 36 -9.811 2.245 1.923 1.00 0.00 C ATOM 529 O TRP A 36 -9.846 2.887 0.890 1.00 0.00 O ATOM 530 CB TRP A 36 -9.959 -0.187 1.286 1.00 0.00 C ATOM 531 CG TRP A 36 -8.681 -0.571 1.960 1.00 0.00 C ATOM 532 CD1 TRP A 36 -8.498 -1.679 2.717 1.00 0.00 C ATOM 533 CD2 TRP A 36 -7.407 0.135 1.956 1.00 0.00 C ATOM 534 NE1 TRP A 36 -7.198 -1.692 3.183 1.00 0.00 N ATOM 535 CE2 TRP A 36 -6.485 -0.596 2.742 1.00 0.00 C ATOM 536 CE3 TRP A 36 -6.967 1.330 1.356 1.00 0.00 C ATOM 537 CZ2 TRP A 36 -5.175 -0.159 2.928 1.00 0.00 C ATOM 538 CZ3 TRP A 36 -5.648 1.772 1.542 1.00 0.00 C ATOM 539 CH2 TRP A 36 -4.755 1.029 2.327 1.00 0.00 C ATOM 0 H TRP A 36 -12.020 0.912 0.464 1.00 0.00 H new ATOM 0 HA TRP A 36 -10.667 0.728 3.139 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -10.630 -1.045 1.234 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -9.764 0.128 0.261 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -9.247 -2.430 2.923 1.00 0.00 H new ATOM 0 HE1 TRP A 36 -6.812 -2.423 3.781 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -7.648 1.909 0.750 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -4.490 -0.735 3.532 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -5.319 2.690 1.078 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -3.742 1.376 2.467 1.00 0.00 H new ATOM 550 N VAL A 37 -9.086 2.630 2.944 1.00 0.00 N ATOM 551 CA VAL A 37 -8.276 3.882 2.865 1.00 0.00 C ATOM 552 C VAL A 37 -7.308 3.959 4.052 1.00 0.00 C ATOM 553 O VAL A 37 -7.434 3.226 5.015 1.00 0.00 O ATOM 554 CB VAL A 37 -9.297 5.027 2.907 1.00 0.00 C ATOM 555 CG1 VAL A 37 -10.100 4.970 4.210 1.00 0.00 C ATOM 556 CG2 VAL A 37 -8.564 6.370 2.818 1.00 0.00 C ATOM 0 H VAL A 37 -9.021 2.129 3.830 1.00 0.00 H new ATOM 0 HA VAL A 37 -7.667 3.927 1.962 1.00 0.00 H new ATOM 0 HB VAL A 37 -9.980 4.925 2.063 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -10.821 5.787 4.229 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -10.628 4.018 4.271 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -9.423 5.064 5.059 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -9.289 7.183 2.848 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -7.877 6.466 3.659 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -8.004 6.418 1.884 1.00 0.00 H new ATOM 687 N GLU A 47 -4.195 6.493 -4.107 1.00 0.00 N ATOM 688 CA GLU A 47 -3.088 7.451 -3.796 1.00 0.00 C ATOM 689 C GLU A 47 -1.804 6.707 -3.388 1.00 0.00 C ATOM 690 O GLU A 47 -0.826 7.323 -3.010 1.00 0.00 O ATOM 691 CB GLU A 47 -3.604 8.293 -2.629 1.00 0.00 C ATOM 692 CG GLU A 47 -3.071 9.722 -2.754 1.00 0.00 C ATOM 693 CD GLU A 47 -3.877 10.475 -3.814 1.00 0.00 C ATOM 694 OE1 GLU A 47 -3.749 10.139 -4.979 1.00 0.00 O ATOM 695 OE2 GLU A 47 -4.609 11.378 -3.442 1.00 0.00 O ATOM 0 HA GLU A 47 -2.831 8.057 -4.665 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -4.694 8.299 -2.626 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -3.285 7.856 -1.683 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -3.144 10.234 -1.795 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -2.016 9.706 -3.027 1.00 0.00 H new ATOM 702 N PHE A 48 -1.795 5.393 -3.454 1.00 0.00 N ATOM 703 CA PHE A 48 -0.575 4.626 -3.061 1.00 0.00 C ATOM 704 C PHE A 48 0.389 4.490 -4.245 1.00 0.00 C ATOM 705 O PHE A 48 0.215 5.100 -5.282 1.00 0.00 O ATOM 706 CB PHE A 48 -1.086 3.241 -2.669 1.00 0.00 C ATOM 707 CG PHE A 48 -1.578 3.246 -1.249 1.00 0.00 C ATOM 708 CD1 PHE A 48 -2.606 4.106 -0.849 1.00 0.00 C ATOM 709 CD2 PHE A 48 -0.999 2.373 -0.333 1.00 0.00 C ATOM 710 CE1 PHE A 48 -3.052 4.086 0.478 1.00 0.00 C ATOM 711 CE2 PHE A 48 -1.437 2.352 0.985 1.00 0.00 C ATOM 712 CZ PHE A 48 -2.465 3.209 1.398 1.00 0.00 C ATOM 0 H PHE A 48 -2.582 4.823 -3.764 1.00 0.00 H new ATOM 0 HA PHE A 48 -0.035 5.124 -2.256 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -1.892 2.941 -3.339 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -0.288 2.507 -2.781 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -3.054 4.783 -1.561 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -0.207 1.710 -0.648 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -3.847 4.746 0.791 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -0.984 1.674 1.693 1.00 0.00 H new ATOM 0 HZ PHE A 48 -2.804 3.193 2.423 1.00 0.00 H new ATOM 722 N GLU A 49 1.395 3.668 -4.089 1.00 0.00 N ATOM 723 CA GLU A 49 2.376 3.438 -5.175 1.00 0.00 C ATOM 724 C GLU A 49 2.944 2.022 -5.044 1.00 0.00 C ATOM 725 O GLU A 49 3.542 1.680 -4.041 1.00 0.00 O ATOM 726 CB GLU A 49 3.470 4.486 -4.965 1.00 0.00 C ATOM 727 CG GLU A 49 4.514 4.364 -6.076 1.00 0.00 C ATOM 728 CD GLU A 49 5.397 5.614 -6.089 1.00 0.00 C ATOM 729 OE1 GLU A 49 4.856 6.695 -6.258 1.00 0.00 O ATOM 730 OE2 GLU A 49 6.597 5.469 -5.929 1.00 0.00 O ATOM 0 H GLU A 49 1.575 3.140 -3.235 1.00 0.00 H new ATOM 0 HA GLU A 49 1.935 3.526 -6.168 1.00 0.00 H new ATOM 0 HB2 GLU A 49 3.036 5.486 -4.968 1.00 0.00 H new ATOM 0 HB3 GLU A 49 3.941 4.346 -3.992 1.00 0.00 H new ATOM 0 HG2 GLU A 49 5.126 3.476 -5.918 1.00 0.00 H new ATOM 0 HG3 GLU A 49 4.021 4.244 -7.041 1.00 0.00 H new ATOM 737 N LYS A 50 2.751 1.191 -6.040 1.00 0.00 N ATOM 738 CA LYS A 50 3.270 -0.218 -5.963 1.00 0.00 C ATOM 739 C LYS A 50 4.771 -0.222 -5.655 1.00 0.00 C ATOM 740 O LYS A 50 5.414 0.812 -5.653 1.00 0.00 O ATOM 741 CB LYS A 50 3.012 -0.837 -7.344 1.00 0.00 C ATOM 742 CG LYS A 50 1.524 -0.718 -7.721 1.00 0.00 C ATOM 743 CD LYS A 50 0.978 -2.082 -8.167 1.00 0.00 C ATOM 744 CE LYS A 50 1.742 -2.577 -9.400 1.00 0.00 C ATOM 745 NZ LYS A 50 1.143 -1.839 -10.546 1.00 0.00 N ATOM 0 H LYS A 50 2.258 1.423 -6.902 1.00 0.00 H new ATOM 0 HA LYS A 50 2.777 -0.780 -5.170 1.00 0.00 H new ATOM 0 HB2 LYS A 50 3.624 -0.335 -8.094 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.309 -1.886 -7.340 1.00 0.00 H new ATOM 0 HG2 LYS A 50 0.954 -0.351 -6.868 1.00 0.00 H new ATOM 0 HG3 LYS A 50 1.402 0.010 -8.523 1.00 0.00 H new ATOM 0 HD2 LYS A 50 1.074 -2.804 -7.356 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -0.084 -2.000 -8.396 1.00 0.00 H new ATOM 0 HE2 LYS A 50 2.809 -2.371 -9.312 1.00 0.00 H new ATOM 0 HE3 LYS A 50 1.634 -3.654 -9.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 0.710 -2.516 -11.207 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 0.415 -1.184 -10.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 1.885 -1.301 -11.038 1.00 0.00 H new ATOM 759 N LEU A 51 5.328 -1.375 -5.389 1.00 0.00 N ATOM 760 CA LEU A 51 6.787 -1.451 -5.070 1.00 0.00 C ATOM 761 C LEU A 51 7.627 -1.402 -6.357 1.00 0.00 C ATOM 762 O LEU A 51 8.790 -1.047 -6.329 1.00 0.00 O ATOM 763 CB LEU A 51 6.967 -2.794 -4.348 1.00 0.00 C ATOM 764 CG LEU A 51 6.609 -3.956 -5.290 1.00 0.00 C ATOM 765 CD1 LEU A 51 7.892 -4.577 -5.849 1.00 0.00 C ATOM 766 CD2 LEU A 51 5.828 -5.022 -4.519 1.00 0.00 C ATOM 0 H LEU A 51 4.836 -2.268 -5.379 1.00 0.00 H new ATOM 0 HA LEU A 51 7.117 -0.613 -4.456 1.00 0.00 H new ATOM 0 HB2 LEU A 51 7.997 -2.897 -4.007 1.00 0.00 H new ATOM 0 HB3 LEU A 51 6.333 -2.826 -3.462 1.00 0.00 H new ATOM 0 HG LEU A 51 5.998 -3.578 -6.109 1.00 0.00 H new ATOM 0 HD11 LEU A 51 7.637 -5.400 -6.516 1.00 0.00 H new ATOM 0 HD12 LEU A 51 8.451 -3.822 -6.402 1.00 0.00 H new ATOM 0 HD13 LEU A 51 8.503 -4.952 -5.028 1.00 0.00 H new ATOM 0 HD21 LEU A 51 5.576 -5.844 -5.189 1.00 0.00 H new ATOM 0 HD22 LEU A 51 6.438 -5.398 -3.698 1.00 0.00 H new ATOM 0 HD23 LEU A 51 4.913 -4.585 -4.120 1.00 0.00 H new ATOM 778 N GLU A 52 7.048 -1.761 -7.478 1.00 0.00 N ATOM 779 CA GLU A 52 7.810 -1.742 -8.767 1.00 0.00 C ATOM 780 C GLU A 52 8.447 -0.366 -9.008 1.00 0.00 C ATOM 781 O GLU A 52 7.824 0.659 -8.809 1.00 0.00 O ATOM 782 CB GLU A 52 6.775 -2.056 -9.858 1.00 0.00 C ATOM 783 CG GLU A 52 5.660 -1.003 -9.845 1.00 0.00 C ATOM 784 CD GLU A 52 5.955 0.069 -10.895 1.00 0.00 C ATOM 785 OE1 GLU A 52 6.222 -0.297 -12.027 1.00 0.00 O ATOM 786 OE2 GLU A 52 5.910 1.238 -10.548 1.00 0.00 O ATOM 0 H GLU A 52 6.078 -2.067 -7.556 1.00 0.00 H new ATOM 0 HA GLU A 52 8.626 -2.464 -8.760 1.00 0.00 H new ATOM 0 HB2 GLU A 52 7.258 -2.073 -10.835 1.00 0.00 H new ATOM 0 HB3 GLU A 52 6.352 -3.047 -9.694 1.00 0.00 H new ATOM 0 HG2 GLU A 52 4.699 -1.474 -10.051 1.00 0.00 H new ATOM 0 HG3 GLU A 52 5.587 -0.548 -8.857 1.00 0.00 H new