USER MOD reduce.3.24.130724 H: found=0, std=0, add=272, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 271 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 21 ASN : amide:sc= 1.27 K(o=1.3,f=-10!) USER MOD Set 1.2: A 24 THR OG1 : rot 180:sc= 0.0713 USER MOD Set 2.1: A 14 ASN : amide:sc= 3.63 K(o=4.9,f=-6.8!) USER MOD Set 2.2: A 16 THR OG1 : rot 89:sc= 1.23 USER MOD Single : A 1 LYS N :NH3+ -177:sc= 0.796 (180deg=0.525) USER MOD Single : A 1 LYS NZ :NH3+ 177:sc= 1.26 (180deg=1.14) USER MOD Single : A 8 LYS NZ :NH3+ 176:sc= -0.735! (180deg=-0.842) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 80:sc= 0.797 USER MOD Single : A 18 TYR OH : rot 180:sc= 0.832 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 HIS : no HE2:sc= -0.306 K(o=-0.31,f=-2.4) USER MOD Single : A 25 ASN : amide:sc= 1.12 K(o=1.1,f=-0.12) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 GLN : amide:sc= 0.768 K(o=0.77,f=-7.7!) USER MOD Single : A 33 SER OG : rot -6:sc= 1.15 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -9.435 4.426 -4.463 1.00 0.00 N ATOM 2 CA LYS A 1 -9.821 3.023 -4.197 1.00 0.00 C ATOM 3 C LYS A 1 -9.425 2.123 -5.358 1.00 0.00 C ATOM 4 O LYS A 1 -9.559 2.526 -6.509 1.00 0.00 O ATOM 5 CB LYS A 1 -11.298 2.848 -3.790 1.00 0.00 C ATOM 6 CG LYS A 1 -12.402 3.584 -4.580 1.00 0.00 C ATOM 7 CD LYS A 1 -12.575 3.282 -6.081 1.00 0.00 C ATOM 8 CE LYS A 1 -12.625 1.800 -6.482 1.00 0.00 C ATOM 9 NZ LYS A 1 -13.683 1.042 -5.781 1.00 0.00 N ATOM 0 H1 LYS A 1 -9.669 5.013 -3.637 1.00 0.00 H new ATOM 0 H2 LYS A 1 -8.412 4.476 -4.645 1.00 0.00 H new ATOM 0 H3 LYS A 1 -9.952 4.777 -5.294 1.00 0.00 H new ATOM 0 HA LYS A 1 -9.257 2.708 -3.319 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -11.523 1.782 -3.832 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -11.386 3.152 -2.747 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -13.353 3.373 -4.090 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -12.221 4.654 -4.478 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -13.495 3.758 -6.421 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -11.754 3.754 -6.621 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -12.786 1.727 -7.557 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -11.659 1.341 -6.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -13.699 0.063 -6.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -13.490 1.041 -4.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -14.606 1.488 -5.959 1.00 0.00 H new ATOM 25 N LEU A 2 -8.953 0.912 -5.053 1.00 0.00 N ATOM 26 CA LEU A 2 -8.650 -0.160 -6.006 1.00 0.00 C ATOM 27 C LEU A 2 -9.196 -1.533 -5.464 1.00 0.00 C ATOM 28 O LEU A 2 -9.658 -1.591 -4.320 1.00 0.00 O ATOM 29 CB LEU A 2 -7.129 -0.192 -6.359 1.00 0.00 C ATOM 30 CG LEU A 2 -6.373 1.052 -6.883 1.00 0.00 C ATOM 31 CD1 LEU A 2 -6.029 2.155 -5.878 1.00 0.00 C ATOM 32 CD2 LEU A 2 -5.026 0.562 -7.434 1.00 0.00 C ATOM 0 H LEU A 2 -8.762 0.639 -4.089 1.00 0.00 H new ATOM 0 HA LEU A 2 -9.164 0.038 -6.946 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -6.607 -0.519 -5.460 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -6.998 -0.975 -7.106 1.00 0.00 H new ATOM 0 HG LEU A 2 -7.061 1.504 -7.597 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -5.501 2.961 -6.388 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -6.947 2.544 -5.437 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -5.394 1.746 -5.092 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -4.458 1.411 -7.815 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -4.462 0.077 -6.637 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -5.200 -0.150 -8.241 1.00 0.00 H new ATOM 44 N PRO A 3 -9.156 -2.624 -6.258 1.00 0.00 N ATOM 45 CA PRO A 3 -9.743 -3.955 -6.005 1.00 0.00 C ATOM 46 C PRO A 3 -9.220 -4.887 -4.880 1.00 0.00 C ATOM 47 O PRO A 3 -8.101 -4.741 -4.372 1.00 0.00 O ATOM 48 CB PRO A 3 -9.376 -4.731 -7.285 1.00 0.00 C ATOM 49 CG PRO A 3 -9.391 -3.700 -8.387 1.00 0.00 C ATOM 50 CD PRO A 3 -8.715 -2.567 -7.644 1.00 0.00 C ATOM 0 HA PRO A 3 -10.771 -3.741 -5.712 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -8.395 -5.198 -7.195 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.092 -5.529 -7.482 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -8.837 -4.017 -9.270 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -10.399 -3.448 -8.717 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.631 -2.662 -7.705 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.976 -1.607 -8.090 1.00 0.00 H new ATOM 58 N PRO A 4 -9.989 -5.960 -4.588 1.00 0.00 N ATOM 59 CA PRO A 4 -9.544 -7.069 -3.750 1.00 0.00 C ATOM 60 C PRO A 4 -8.419 -7.783 -4.522 1.00 0.00 C ATOM 61 O PRO A 4 -8.472 -7.908 -5.747 1.00 0.00 O ATOM 62 CB PRO A 4 -10.766 -7.955 -3.500 1.00 0.00 C ATOM 63 CG PRO A 4 -11.663 -7.663 -4.700 1.00 0.00 C ATOM 64 CD PRO A 4 -11.379 -6.190 -4.979 1.00 0.00 C ATOM 0 HA PRO A 4 -9.147 -6.768 -2.780 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -10.494 -9.009 -3.448 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -11.258 -7.706 -2.560 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -11.414 -8.292 -5.554 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -12.715 -7.837 -4.472 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -11.530 -5.958 -6.033 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -12.054 -5.549 -4.411 1.00 0.00 H new ATOM 72 N GLY A 5 -7.374 -8.216 -3.812 1.00 0.00 N ATOM 73 CA GLY A 5 -6.128 -8.706 -4.411 1.00 0.00 C ATOM 74 C GLY A 5 -4.966 -7.746 -4.163 1.00 0.00 C ATOM 75 O GLY A 5 -3.822 -8.195 -4.116 1.00 0.00 O ATOM 0 H GLY A 5 -7.369 -8.237 -2.792 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.886 -9.685 -3.997 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -6.268 -8.839 -5.484 1.00 0.00 H new ATOM 79 N TRP A 6 -5.224 -6.445 -3.967 1.00 0.00 N ATOM 80 CA TRP A 6 -4.173 -5.543 -3.500 1.00 0.00 C ATOM 81 C TRP A 6 -3.865 -5.783 -2.007 1.00 0.00 C ATOM 82 O TRP A 6 -4.768 -5.765 -1.172 1.00 0.00 O ATOM 83 CB TRP A 6 -4.645 -4.131 -3.775 1.00 0.00 C ATOM 84 CG TRP A 6 -4.597 -3.723 -5.217 1.00 0.00 C ATOM 85 CD1 TRP A 6 -5.615 -3.693 -6.104 1.00 0.00 C ATOM 86 CD2 TRP A 6 -3.465 -3.152 -5.916 1.00 0.00 C ATOM 87 NE1 TRP A 6 -5.188 -3.126 -7.287 1.00 0.00 N ATOM 88 CE2 TRP A 6 -3.859 -2.781 -7.232 1.00 0.00 C ATOM 89 CE3 TRP A 6 -2.141 -2.899 -5.539 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -2.974 -2.191 -8.146 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -1.244 -2.334 -6.449 1.00 0.00 C ATOM 92 CH2 TRP A 6 -1.648 -1.966 -7.744 1.00 0.00 C ATOM 0 H TRP A 6 -6.131 -6.005 -4.122 1.00 0.00 H new ATOM 0 HA TRP A 6 -3.235 -5.723 -4.026 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.669 -4.029 -3.417 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.034 -3.439 -3.195 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -6.614 -4.058 -5.915 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -5.785 -2.981 -8.101 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -1.811 -3.142 -4.540 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -3.305 -1.916 -9.137 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.218 -2.177 -6.151 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -0.943 -1.513 -8.425 1.00 0.00 H new ATOM 103 N GLU A 7 -2.582 -5.969 -1.661 1.00 0.00 N ATOM 104 CA GLU A 7 -2.102 -6.354 -0.323 1.00 0.00 C ATOM 105 C GLU A 7 -0.812 -5.583 0.048 1.00 0.00 C ATOM 106 O GLU A 7 -0.004 -5.259 -0.820 1.00 0.00 O ATOM 107 CB GLU A 7 -1.874 -7.883 -0.323 1.00 0.00 C ATOM 108 CG GLU A 7 -2.219 -8.590 0.997 1.00 0.00 C ATOM 109 CD GLU A 7 -1.233 -8.268 2.118 1.00 0.00 C ATOM 110 OE1 GLU A 7 -0.165 -8.926 2.197 1.00 0.00 O ATOM 111 OE2 GLU A 7 -1.486 -7.303 2.879 1.00 0.00 O ATOM 0 H GLU A 7 -1.821 -5.851 -2.330 1.00 0.00 H new ATOM 0 HA GLU A 7 -2.843 -6.094 0.433 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.471 -8.324 -1.121 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.829 -8.080 -0.561 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -3.222 -8.299 1.308 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.236 -9.667 0.833 1.00 0.00 H new ATOM 118 N LYS A 8 -0.612 -5.283 1.339 1.00 0.00 N ATOM 119 CA LYS A 8 0.494 -4.490 1.905 1.00 0.00 C ATOM 120 C LYS A 8 1.872 -5.066 1.553 1.00 0.00 C ATOM 121 O LYS A 8 2.097 -6.267 1.677 1.00 0.00 O ATOM 122 CB LYS A 8 0.260 -4.327 3.429 1.00 0.00 C ATOM 123 CG LYS A 8 1.482 -4.167 4.357 1.00 0.00 C ATOM 124 CD LYS A 8 1.741 -5.372 5.292 1.00 0.00 C ATOM 125 CE LYS A 8 1.980 -6.743 4.631 1.00 0.00 C ATOM 126 NZ LYS A 8 0.729 -7.491 4.334 1.00 0.00 N ATOM 0 H LYS A 8 -1.256 -5.606 2.061 1.00 0.00 H new ATOM 0 HA LYS A 8 0.498 -3.499 1.452 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.380 -3.456 3.573 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.302 -5.196 3.771 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.368 -4.002 3.744 1.00 0.00 H new ATOM 0 HG3 LYS A 8 1.345 -3.274 4.966 1.00 0.00 H new ATOM 0 HD2 LYS A 8 2.609 -5.139 5.909 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.888 -5.466 5.964 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.534 -6.598 3.704 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.607 -7.348 5.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.962 -8.371 3.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.242 -7.720 5.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.108 -6.906 3.740 1.00 0.00 H new ATOM 140 N ARG A 9 2.833 -4.207 1.204 1.00 0.00 N ATOM 141 CA ARG A 9 4.263 -4.539 1.025 1.00 0.00 C ATOM 142 C ARG A 9 5.124 -3.385 1.551 1.00 0.00 C ATOM 143 O ARG A 9 4.589 -2.343 1.916 1.00 0.00 O ATOM 144 CB ARG A 9 4.570 -4.849 -0.456 1.00 0.00 C ATOM 145 CG ARG A 9 3.899 -6.116 -1.016 1.00 0.00 C ATOM 146 CD ARG A 9 4.349 -7.436 -0.372 1.00 0.00 C ATOM 147 NE ARG A 9 3.625 -8.598 -0.938 1.00 0.00 N ATOM 148 CZ ARG A 9 2.527 -9.172 -0.452 1.00 0.00 C ATOM 149 NH1 ARG A 9 1.888 -8.670 0.570 1.00 0.00 N ATOM 150 NH2 ARG A 9 2.044 -10.271 -0.979 1.00 0.00 N ATOM 0 H ARG A 9 2.637 -3.221 1.030 1.00 0.00 H new ATOM 0 HA ARG A 9 4.501 -5.436 1.597 1.00 0.00 H new ATOM 0 HB2 ARG A 9 4.260 -3.996 -1.060 1.00 0.00 H new ATOM 0 HB3 ARG A 9 5.649 -4.947 -0.573 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.820 -6.020 -0.894 1.00 0.00 H new ATOM 0 HG3 ARG A 9 4.095 -6.168 -2.087 1.00 0.00 H new ATOM 0 HD2 ARG A 9 5.421 -7.567 -0.522 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.181 -7.392 0.704 1.00 0.00 H new ATOM 0 HE ARG A 9 4.009 -9.002 -1.792 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.228 -7.818 1.016 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.049 -9.130 0.923 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.511 -10.702 -1.777 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.201 -10.695 -0.591 1.00 0.00 H new ATOM 164 N MET A 10 6.448 -3.560 1.603 1.00 0.00 N ATOM 165 CA MET A 10 7.369 -2.597 2.220 1.00 0.00 C ATOM 166 C MET A 10 8.435 -2.097 1.244 1.00 0.00 C ATOM 167 O MET A 10 9.045 -2.902 0.536 1.00 0.00 O ATOM 168 CB MET A 10 7.980 -3.219 3.479 1.00 0.00 C ATOM 169 CG MET A 10 8.979 -2.262 4.138 1.00 0.00 C ATOM 170 SD MET A 10 10.723 -2.657 3.815 1.00 0.00 S ATOM 171 CE MET A 10 10.935 -4.112 4.875 1.00 0.00 C ATOM 0 H MET A 10 6.915 -4.380 1.216 1.00 0.00 H new ATOM 0 HA MET A 10 6.803 -1.710 2.505 1.00 0.00 H new ATOM 0 HB2 MET A 10 7.189 -3.467 4.186 1.00 0.00 H new ATOM 0 HB3 MET A 10 8.481 -4.152 3.221 1.00 0.00 H new ATOM 0 HG2 MET A 10 8.778 -1.249 3.789 1.00 0.00 H new ATOM 0 HG3 MET A 10 8.812 -2.267 5.215 1.00 0.00 H new ATOM 0 HE1 MET A 10 11.958 -4.478 4.790 1.00 0.00 H new ATOM 0 HE2 MET A 10 10.731 -3.840 5.911 1.00 0.00 H new ATOM 0 HE3 MET A 10 10.243 -4.894 4.562 1.00 0.00 H new ATOM 181 N PHE A 11 8.667 -0.775 1.217 1.00 0.00 N ATOM 182 CA PHE A 11 9.751 -0.159 0.427 1.00 0.00 C ATOM 183 C PHE A 11 11.127 -0.515 1.013 1.00 0.00 C ATOM 184 O PHE A 11 11.715 0.193 1.837 1.00 0.00 O ATOM 185 CB PHE A 11 9.552 1.356 0.266 1.00 0.00 C ATOM 186 CG PHE A 11 10.418 2.123 -0.724 1.00 0.00 C ATOM 187 CD1 PHE A 11 11.491 1.539 -1.432 1.00 0.00 C ATOM 188 CD2 PHE A 11 10.129 3.488 -0.925 1.00 0.00 C ATOM 189 CE1 PHE A 11 12.270 2.316 -2.308 1.00 0.00 C ATOM 190 CE2 PHE A 11 10.906 4.263 -1.804 1.00 0.00 C ATOM 191 CZ PHE A 11 11.978 3.678 -2.495 1.00 0.00 C ATOM 0 H PHE A 11 8.110 -0.101 1.742 1.00 0.00 H new ATOM 0 HA PHE A 11 9.712 -0.577 -0.579 1.00 0.00 H new ATOM 0 HB2 PHE A 11 8.511 1.521 -0.013 1.00 0.00 H new ATOM 0 HB3 PHE A 11 9.695 1.811 1.246 1.00 0.00 H new ATOM 0 HD1 PHE A 11 11.715 0.491 -1.300 1.00 0.00 H new ATOM 0 HD2 PHE A 11 9.303 3.943 -0.399 1.00 0.00 H new ATOM 0 HE1 PHE A 11 13.095 1.865 -2.839 1.00 0.00 H new ATOM 0 HE2 PHE A 11 10.678 5.309 -1.947 1.00 0.00 H new ATOM 0 HZ PHE A 11 12.577 4.273 -3.169 1.00 0.00 H new ATOM 201 N ARG A 12 11.630 -1.650 0.529 1.00 0.00 N ATOM 202 CA ARG A 12 12.947 -2.228 0.792 1.00 0.00 C ATOM 203 C ARG A 12 14.036 -1.159 0.633 1.00 0.00 C ATOM 204 O ARG A 12 14.104 -0.494 -0.401 1.00 0.00 O ATOM 205 CB ARG A 12 13.149 -3.400 -0.188 1.00 0.00 C ATOM 206 CG ARG A 12 12.130 -4.539 0.036 1.00 0.00 C ATOM 207 CD ARG A 12 11.907 -5.449 -1.181 1.00 0.00 C ATOM 208 NE ARG A 12 11.441 -4.746 -2.399 1.00 0.00 N ATOM 209 CZ ARG A 12 10.218 -4.315 -2.704 1.00 0.00 C ATOM 210 NH1 ARG A 12 9.237 -4.194 -1.847 1.00 0.00 N ATOM 211 NH2 ARG A 12 9.926 -3.959 -3.931 1.00 0.00 N ATOM 0 H ARG A 12 11.085 -2.234 -0.106 1.00 0.00 H new ATOM 0 HA ARG A 12 13.014 -2.597 1.815 1.00 0.00 H new ATOM 0 HB2 ARG A 12 13.061 -3.034 -1.211 1.00 0.00 H new ATOM 0 HB3 ARG A 12 14.159 -3.793 -0.076 1.00 0.00 H new ATOM 0 HG2 ARG A 12 12.467 -5.151 0.873 1.00 0.00 H new ATOM 0 HG3 ARG A 12 11.174 -4.102 0.326 1.00 0.00 H new ATOM 0 HD2 ARG A 12 12.840 -5.964 -1.409 1.00 0.00 H new ATOM 0 HD3 ARG A 12 11.177 -6.214 -0.917 1.00 0.00 H new ATOM 0 HE ARG A 12 12.157 -4.567 -3.103 1.00 0.00 H new ATOM 0 HH11 ARG A 12 9.383 -4.438 -0.867 1.00 0.00 H new ATOM 0 HH12 ARG A 12 8.326 -3.856 -2.158 1.00 0.00 H new ATOM 0 HH21 ARG A 12 10.637 -4.011 -4.660 1.00 0.00 H new ATOM 0 HH22 ARG A 12 8.987 -3.630 -4.157 1.00 0.00 H new ATOM 225 N SER A 13 14.912 -1.051 1.639 1.00 0.00 N ATOM 226 CA SER A 13 15.975 -0.041 1.859 1.00 0.00 C ATOM 227 C SER A 13 15.542 1.198 2.665 1.00 0.00 C ATOM 228 O SER A 13 16.417 1.983 3.022 1.00 0.00 O ATOM 229 CB SER A 13 16.668 0.464 0.573 1.00 0.00 C ATOM 230 OG SER A 13 16.739 -0.520 -0.435 1.00 0.00 O ATOM 0 H SER A 13 14.900 -1.732 2.398 1.00 0.00 H new ATOM 0 HA SER A 13 16.684 -0.622 2.449 1.00 0.00 H new ATOM 0 HB2 SER A 13 16.127 1.330 0.191 1.00 0.00 H new ATOM 0 HB3 SER A 13 17.676 0.800 0.817 1.00 0.00 H new ATOM 0 HG SER A 13 15.877 -0.577 -0.898 1.00 0.00 H new ATOM 236 N ASN A 14 14.252 1.388 2.992 1.00 0.00 N ATOM 237 CA ASN A 14 13.842 2.452 3.930 1.00 0.00 C ATOM 238 C ASN A 14 12.682 2.092 4.875 1.00 0.00 C ATOM 239 O ASN A 14 12.656 2.598 5.994 1.00 0.00 O ATOM 240 CB ASN A 14 13.558 3.753 3.160 1.00 0.00 C ATOM 241 CG ASN A 14 12.416 3.626 2.169 1.00 0.00 C ATOM 242 OD1 ASN A 14 11.250 3.538 2.541 1.00 0.00 O ATOM 243 ND2 ASN A 14 12.729 3.613 0.889 1.00 0.00 N ATOM 0 H ASN A 14 13.482 0.827 2.627 1.00 0.00 H new ATOM 0 HA ASN A 14 14.690 2.592 4.600 1.00 0.00 H new ATOM 0 HB2 ASN A 14 13.326 4.545 3.872 1.00 0.00 H new ATOM 0 HB3 ASN A 14 14.460 4.057 2.628 1.00 0.00 H new ATOM 0 HD21 ASN A 14 11.995 3.529 0.185 1.00 0.00 H new ATOM 0 HD22 ASN A 14 13.705 3.687 0.602 1.00 0.00 H new ATOM 250 N GLY A 15 11.751 1.221 4.466 1.00 0.00 N ATOM 251 CA GLY A 15 10.670 0.724 5.325 1.00 0.00 C ATOM 252 C GLY A 15 9.277 1.267 4.993 1.00 0.00 C ATOM 253 O GLY A 15 8.299 0.798 5.570 1.00 0.00 O ATOM 0 H GLY A 15 11.727 0.838 3.521 1.00 0.00 H new ATOM 0 HA2 GLY A 15 10.645 -0.364 5.259 1.00 0.00 H new ATOM 0 HA3 GLY A 15 10.904 0.975 6.360 1.00 0.00 H new ATOM 257 N THR A 16 9.162 2.224 4.064 1.00 0.00 N ATOM 258 CA THR A 16 7.899 2.882 3.713 1.00 0.00 C ATOM 259 C THR A 16 6.949 1.886 3.069 1.00 0.00 C ATOM 260 O THR A 16 7.186 1.441 1.951 1.00 0.00 O ATOM 261 CB THR A 16 8.108 4.043 2.724 1.00 0.00 C ATOM 262 OG1 THR A 16 9.139 4.901 3.153 1.00 0.00 O ATOM 263 CG2 THR A 16 6.818 4.849 2.576 1.00 0.00 C ATOM 0 H THR A 16 9.958 2.568 3.527 1.00 0.00 H new ATOM 0 HA THR A 16 7.482 3.274 4.641 1.00 0.00 H new ATOM 0 HB THR A 16 8.388 3.611 1.763 1.00 0.00 H new ATOM 0 HG1 THR A 16 9.997 4.581 2.805 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.979 5.667 1.874 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.025 4.201 2.203 1.00 0.00 H new ATOM 0 HG23 THR A 16 6.529 5.254 3.546 1.00 0.00 H new ATOM 271 N VAL A 17 5.859 1.505 3.721 1.00 0.00 N ATOM 272 CA VAL A 17 4.986 0.509 3.165 1.00 0.00 C ATOM 273 C VAL A 17 4.047 1.076 2.092 1.00 0.00 C ATOM 274 O VAL A 17 3.798 2.277 2.004 1.00 0.00 O ATOM 275 CB VAL A 17 4.248 -0.167 4.316 1.00 0.00 C ATOM 276 CG1 VAL A 17 5.179 -0.807 5.355 1.00 0.00 C ATOM 277 CG2 VAL A 17 3.260 0.771 4.988 1.00 0.00 C ATOM 0 H VAL A 17 5.569 1.873 4.627 1.00 0.00 H new ATOM 0 HA VAL A 17 5.574 -0.238 2.632 1.00 0.00 H new ATOM 0 HB VAL A 17 3.691 -0.982 3.854 1.00 0.00 H new ATOM 0 HG11 VAL A 17 4.583 -1.268 6.143 1.00 0.00 H new ATOM 0 HG12 VAL A 17 5.794 -1.567 4.873 1.00 0.00 H new ATOM 0 HG13 VAL A 17 5.822 -0.041 5.788 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.757 0.248 5.802 1.00 0.00 H new ATOM 0 HG22 VAL A 17 3.792 1.635 5.386 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.521 1.104 4.259 1.00 0.00 H new ATOM 287 N TYR A 18 3.557 0.165 1.255 1.00 0.00 N ATOM 288 CA TYR A 18 2.757 0.421 0.058 1.00 0.00 C ATOM 289 C TYR A 18 1.872 -0.807 -0.205 1.00 0.00 C ATOM 290 O TYR A 18 1.834 -1.706 0.635 1.00 0.00 O ATOM 291 CB TYR A 18 3.690 0.777 -1.116 1.00 0.00 C ATOM 292 CG TYR A 18 4.552 -0.339 -1.685 1.00 0.00 C ATOM 293 CD1 TYR A 18 5.811 -0.632 -1.123 1.00 0.00 C ATOM 294 CD2 TYR A 18 4.125 -1.034 -2.833 1.00 0.00 C ATOM 295 CE1 TYR A 18 6.628 -1.622 -1.704 1.00 0.00 C ATOM 296 CE2 TYR A 18 4.924 -2.042 -3.403 1.00 0.00 C ATOM 297 CZ TYR A 18 6.184 -2.339 -2.838 1.00 0.00 C ATOM 298 OH TYR A 18 6.969 -3.306 -3.394 1.00 0.00 O ATOM 0 H TYR A 18 3.717 -0.832 1.402 1.00 0.00 H new ATOM 0 HA TYR A 18 2.094 1.276 0.190 1.00 0.00 H new ATOM 0 HB2 TYR A 18 3.077 1.176 -1.925 1.00 0.00 H new ATOM 0 HB3 TYR A 18 4.350 1.581 -0.790 1.00 0.00 H new ATOM 0 HD1 TYR A 18 6.149 -0.098 -0.247 1.00 0.00 H new ATOM 0 HD2 TYR A 18 3.173 -0.790 -3.281 1.00 0.00 H new ATOM 0 HE1 TYR A 18 7.599 -1.834 -1.281 1.00 0.00 H new ATOM 0 HE2 TYR A 18 4.576 -2.586 -4.268 1.00 0.00 H new ATOM 0 HH TYR A 18 6.508 -3.698 -4.165 1.00 0.00 H new ATOM 308 N TYR A 19 1.152 -0.874 -1.328 1.00 0.00 N ATOM 309 CA TYR A 19 0.330 -2.034 -1.689 1.00 0.00 C ATOM 310 C TYR A 19 0.695 -2.616 -3.067 1.00 0.00 C ATOM 311 O TYR A 19 1.157 -1.942 -3.986 1.00 0.00 O ATOM 312 CB TYR A 19 -1.170 -1.697 -1.555 1.00 0.00 C ATOM 313 CG TYR A 19 -1.775 -2.019 -0.191 1.00 0.00 C ATOM 314 CD1 TYR A 19 -1.323 -1.386 0.982 1.00 0.00 C ATOM 315 CD2 TYR A 19 -2.794 -2.986 -0.082 1.00 0.00 C ATOM 316 CE1 TYR A 19 -1.805 -1.784 2.237 1.00 0.00 C ATOM 317 CE2 TYR A 19 -3.303 -3.379 1.167 1.00 0.00 C ATOM 318 CZ TYR A 19 -2.779 -2.801 2.341 1.00 0.00 C ATOM 319 OH TYR A 19 -3.243 -3.178 3.563 1.00 0.00 O ATOM 0 H TYR A 19 1.122 -0.122 -2.016 1.00 0.00 H new ATOM 0 HA TYR A 19 0.550 -2.831 -0.979 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.310 -0.635 -1.758 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -1.721 -2.243 -2.320 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -0.599 -0.587 0.915 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -3.193 -3.435 -0.979 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.428 -1.309 3.131 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -4.089 -4.117 1.227 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.909 -3.888 3.455 1.00 0.00 H new ATOM 329 N PHE A 20 0.464 -3.920 -3.188 1.00 0.00 N ATOM 330 CA PHE A 20 0.868 -4.794 -4.284 1.00 0.00 C ATOM 331 C PHE A 20 -0.299 -5.699 -4.655 1.00 0.00 C ATOM 332 O PHE A 20 -0.846 -6.389 -3.794 1.00 0.00 O ATOM 333 CB PHE A 20 2.048 -5.642 -3.811 1.00 0.00 C ATOM 334 CG PHE A 20 2.486 -6.761 -4.739 1.00 0.00 C ATOM 335 CD1 PHE A 20 3.340 -6.476 -5.821 1.00 0.00 C ATOM 336 CD2 PHE A 20 2.082 -8.093 -4.499 1.00 0.00 C ATOM 337 CE1 PHE A 20 3.807 -7.513 -6.646 1.00 0.00 C ATOM 338 CE2 PHE A 20 2.562 -9.130 -5.319 1.00 0.00 C ATOM 339 CZ PHE A 20 3.425 -8.841 -6.389 1.00 0.00 C ATOM 0 H PHE A 20 -0.048 -4.431 -2.469 1.00 0.00 H new ATOM 0 HA PHE A 20 1.157 -4.207 -5.156 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.899 -4.982 -3.645 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.791 -6.079 -2.846 1.00 0.00 H new ATOM 0 HD1 PHE A 20 3.637 -5.457 -6.018 1.00 0.00 H new ATOM 0 HD2 PHE A 20 1.405 -8.315 -3.687 1.00 0.00 H new ATOM 0 HE1 PHE A 20 4.459 -7.290 -7.477 1.00 0.00 H new ATOM 0 HE2 PHE A 20 2.266 -10.151 -5.126 1.00 0.00 H new ATOM 0 HZ PHE A 20 3.795 -9.640 -7.015 1.00 0.00 H new ATOM 349 N ASN A 21 -0.693 -5.699 -5.924 1.00 0.00 N ATOM 350 CA ASN A 21 -1.726 -6.595 -6.402 1.00 0.00 C ATOM 351 C ASN A 21 -1.171 -8.018 -6.495 1.00 0.00 C ATOM 352 O ASN A 21 -0.483 -8.363 -7.453 1.00 0.00 O ATOM 353 CB ASN A 21 -2.289 -6.085 -7.725 1.00 0.00 C ATOM 354 CG ASN A 21 -3.569 -6.835 -8.033 1.00 0.00 C ATOM 355 OD1 ASN A 21 -3.559 -8.039 -8.229 1.00 0.00 O ATOM 356 ND2 ASN A 21 -4.709 -6.177 -7.998 1.00 0.00 N ATOM 0 H ASN A 21 -0.307 -5.083 -6.639 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.558 -6.622 -5.698 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -2.484 -5.014 -7.664 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.564 -6.232 -8.525 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -5.589 -6.674 -8.135 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.712 -5.170 -7.834 1.00 0.00 H new ATOM 363 N HIS A 22 -1.492 -8.858 -5.512 1.00 0.00 N ATOM 364 CA HIS A 22 -1.009 -10.235 -5.452 1.00 0.00 C ATOM 365 C HIS A 22 -1.624 -11.153 -6.534 1.00 0.00 C ATOM 366 O HIS A 22 -1.310 -12.344 -6.571 1.00 0.00 O ATOM 367 CB HIS A 22 -1.183 -10.760 -4.014 1.00 0.00 C ATOM 368 CG HIS A 22 -2.517 -11.413 -3.718 1.00 0.00 C ATOM 369 ND1 HIS A 22 -2.974 -12.585 -4.276 1.00 0.00 N ATOM 370 CD2 HIS A 22 -3.477 -10.972 -2.847 1.00 0.00 C ATOM 371 CE1 HIS A 22 -4.189 -12.840 -3.764 1.00 0.00 C ATOM 372 NE2 HIS A 22 -4.537 -11.883 -2.889 1.00 0.00 N ATOM 0 H HIS A 22 -2.097 -8.601 -4.732 1.00 0.00 H new ATOM 0 HA HIS A 22 0.053 -10.246 -5.695 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -0.391 -11.481 -3.810 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -1.043 -9.929 -3.322 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -2.478 -13.159 -4.958 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -3.425 -10.082 -2.238 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -4.799 -13.693 -4.020 1.00 0.00 H new ATOM 380 N ILE A 23 -2.516 -10.620 -7.384 1.00 0.00 N ATOM 381 CA ILE A 23 -3.191 -11.320 -8.480 1.00 0.00 C ATOM 382 C ILE A 23 -2.591 -10.912 -9.849 1.00 0.00 C ATOM 383 O ILE A 23 -2.561 -11.734 -10.761 1.00 0.00 O ATOM 384 CB ILE A 23 -4.729 -11.093 -8.388 1.00 0.00 C ATOM 385 CG1 ILE A 23 -5.274 -11.288 -6.946 1.00 0.00 C ATOM 386 CG2 ILE A 23 -5.470 -12.039 -9.344 1.00 0.00 C ATOM 387 CD1 ILE A 23 -6.788 -11.082 -6.777 1.00 0.00 C ATOM 0 H ILE A 23 -2.797 -9.642 -7.319 1.00 0.00 H new ATOM 0 HA ILE A 23 -3.022 -12.393 -8.387 1.00 0.00 H new ATOM 0 HB ILE A 23 -4.909 -10.057 -8.676 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -5.023 -12.296 -6.615 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -4.755 -10.596 -6.283 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -6.544 -11.867 -9.267 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -5.145 -11.850 -10.367 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -5.248 -13.072 -9.078 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -7.063 -11.242 -5.734 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -7.052 -10.066 -7.070 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -7.324 -11.792 -7.406 1.00 0.00 H new ATOM 399 N THR A 24 -2.062 -9.682 -9.991 1.00 0.00 N ATOM 400 CA THR A 24 -1.487 -9.152 -11.251 1.00 0.00 C ATOM 401 C THR A 24 -0.012 -8.741 -11.195 1.00 0.00 C ATOM 402 O THR A 24 0.591 -8.507 -12.240 1.00 0.00 O ATOM 403 CB THR A 24 -2.252 -7.918 -11.745 1.00 0.00 C ATOM 404 OG1 THR A 24 -2.012 -6.803 -10.912 1.00 0.00 O ATOM 405 CG2 THR A 24 -3.761 -8.129 -11.871 1.00 0.00 C ATOM 0 H THR A 24 -2.019 -9.013 -9.222 1.00 0.00 H new ATOM 0 HA THR A 24 -1.578 -10.005 -11.924 1.00 0.00 H new ATOM 0 HB THR A 24 -1.867 -7.733 -12.748 1.00 0.00 H new ATOM 0 HG1 THR A 24 -2.510 -6.029 -11.250 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.228 -7.210 -12.226 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.958 -8.933 -12.580 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.174 -8.394 -10.898 1.00 0.00 H new ATOM 413 N ASN A 25 0.553 -8.614 -9.993 1.00 0.00 N ATOM 414 CA ASN A 25 1.865 -8.058 -9.629 1.00 0.00 C ATOM 415 C ASN A 25 1.998 -6.520 -9.730 1.00 0.00 C ATOM 416 O ASN A 25 3.082 -5.988 -9.485 1.00 0.00 O ATOM 417 CB ASN A 25 3.029 -8.888 -10.230 1.00 0.00 C ATOM 418 CG ASN A 25 3.835 -8.204 -11.331 1.00 0.00 C ATOM 419 OD1 ASN A 25 5.028 -7.982 -11.204 1.00 0.00 O ATOM 420 ND2 ASN A 25 3.220 -7.876 -12.446 1.00 0.00 N ATOM 0 H ASN A 25 0.054 -8.930 -9.162 1.00 0.00 H new ATOM 0 HA ASN A 25 1.951 -8.183 -8.550 1.00 0.00 H new ATOM 0 HB2 ASN A 25 3.710 -9.160 -9.424 1.00 0.00 H new ATOM 0 HB3 ASN A 25 2.620 -9.816 -10.629 1.00 0.00 H new ATOM 0 HD21 ASN A 25 3.740 -7.436 -13.205 1.00 0.00 H new ATOM 0 HD22 ASN A 25 2.223 -8.062 -12.552 1.00 0.00 H new ATOM 427 N ALA A 26 0.918 -5.784 -10.042 1.00 0.00 N ATOM 428 CA ALA A 26 0.951 -4.315 -10.023 1.00 0.00 C ATOM 429 C ALA A 26 1.305 -3.740 -8.628 1.00 0.00 C ATOM 430 O ALA A 26 1.109 -4.401 -7.609 1.00 0.00 O ATOM 431 CB ALA A 26 -0.400 -3.793 -10.524 1.00 0.00 C ATOM 0 H ALA A 26 0.017 -6.181 -10.309 1.00 0.00 H new ATOM 0 HA ALA A 26 1.748 -3.975 -10.684 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -0.394 -2.703 -10.517 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -0.573 -4.148 -11.540 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -1.195 -4.156 -9.872 1.00 0.00 H new ATOM 437 N SER A 27 1.792 -2.490 -8.570 1.00 0.00 N ATOM 438 CA SER A 27 2.189 -1.794 -7.329 1.00 0.00 C ATOM 439 C SER A 27 1.588 -0.381 -7.257 1.00 0.00 C ATOM 440 O SER A 27 1.457 0.287 -8.281 1.00 0.00 O ATOM 441 CB SER A 27 3.715 -1.729 -7.219 1.00 0.00 C ATOM 442 OG SER A 27 4.239 -3.024 -6.996 1.00 0.00 O ATOM 0 H SER A 27 1.925 -1.919 -9.404 1.00 0.00 H new ATOM 0 HA SER A 27 1.796 -2.366 -6.488 1.00 0.00 H new ATOM 0 HB2 SER A 27 4.136 -1.310 -8.133 1.00 0.00 H new ATOM 0 HB3 SER A 27 4.001 -1.066 -6.402 1.00 0.00 H new ATOM 0 HG SER A 27 5.215 -2.975 -6.928 1.00 0.00 H new ATOM 448 N GLN A 28 1.208 0.057 -6.050 1.00 0.00 N ATOM 449 CA GLN A 28 0.499 1.313 -5.764 1.00 0.00 C ATOM 450 C GLN A 28 0.788 1.739 -4.312 1.00 0.00 C ATOM 451 O GLN A 28 1.019 0.883 -3.464 1.00 0.00 O ATOM 452 CB GLN A 28 -1.005 1.052 -6.004 1.00 0.00 C ATOM 453 CG GLN A 28 -1.980 2.172 -5.620 1.00 0.00 C ATOM 454 CD GLN A 28 -1.618 3.531 -6.199 1.00 0.00 C ATOM 455 OE1 GLN A 28 -1.110 4.396 -5.500 1.00 0.00 O ATOM 456 NE2 GLN A 28 -1.835 3.759 -7.479 1.00 0.00 N ATOM 0 H GLN A 28 1.395 -0.481 -5.204 1.00 0.00 H new ATOM 0 HA GLN A 28 0.830 2.126 -6.410 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -1.145 0.830 -7.062 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -1.285 0.156 -5.451 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -2.981 1.900 -5.956 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -2.019 2.250 -4.533 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -2.259 3.037 -8.061 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -1.579 4.658 -7.887 1.00 0.00 H new ATOM 465 N PHE A 29 0.795 3.040 -4.001 1.00 0.00 N ATOM 466 CA PHE A 29 0.929 3.523 -2.618 1.00 0.00 C ATOM 467 C PHE A 29 -0.416 3.702 -1.899 1.00 0.00 C ATOM 468 O PHE A 29 -0.452 3.578 -0.676 1.00 0.00 O ATOM 469 CB PHE A 29 1.852 4.748 -2.557 1.00 0.00 C ATOM 470 CG PHE A 29 3.322 4.366 -2.420 1.00 0.00 C ATOM 471 CD1 PHE A 29 3.956 3.580 -3.405 1.00 0.00 C ATOM 472 CD2 PHE A 29 4.046 4.744 -1.271 1.00 0.00 C ATOM 473 CE1 PHE A 29 5.301 3.193 -3.252 1.00 0.00 C ATOM 474 CE2 PHE A 29 5.391 4.358 -1.119 1.00 0.00 C ATOM 475 CZ PHE A 29 6.020 3.584 -2.110 1.00 0.00 C ATOM 0 H PHE A 29 0.709 3.784 -4.693 1.00 0.00 H new ATOM 0 HA PHE A 29 1.418 2.739 -2.040 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.718 5.345 -3.459 1.00 0.00 H new ATOM 0 HB3 PHE A 29 1.563 5.375 -1.714 1.00 0.00 H new ATOM 0 HD1 PHE A 29 3.406 3.273 -4.282 1.00 0.00 H new ATOM 0 HD2 PHE A 29 3.566 5.333 -0.503 1.00 0.00 H new ATOM 0 HE1 PHE A 29 5.780 2.595 -4.013 1.00 0.00 H new ATOM 0 HE2 PHE A 29 5.941 4.657 -0.239 1.00 0.00 H new ATOM 0 HZ PHE A 29 7.053 3.291 -1.994 1.00 0.00 H new ATOM 485 N GLU A 30 -1.522 3.953 -2.619 1.00 0.00 N ATOM 486 CA GLU A 30 -2.856 3.900 -2.002 1.00 0.00 C ATOM 487 C GLU A 30 -3.133 2.466 -1.524 1.00 0.00 C ATOM 488 O GLU A 30 -2.825 1.502 -2.220 1.00 0.00 O ATOM 489 CB GLU A 30 -3.960 4.340 -2.975 1.00 0.00 C ATOM 490 CG GLU A 30 -5.313 4.591 -2.276 1.00 0.00 C ATOM 491 CD GLU A 30 -6.521 4.306 -3.177 1.00 0.00 C ATOM 492 OE1 GLU A 30 -6.871 5.153 -4.029 1.00 0.00 O ATOM 493 OE2 GLU A 30 -7.175 3.254 -2.996 1.00 0.00 O ATOM 0 H GLU A 30 -1.520 4.190 -3.611 1.00 0.00 H new ATOM 0 HA GLU A 30 -2.865 4.593 -1.160 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -3.646 5.251 -3.485 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -4.089 3.575 -3.740 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -5.376 3.965 -1.386 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -5.355 5.627 -1.941 1.00 0.00 H new ATOM 500 N ARG A 31 -3.744 2.347 -0.343 1.00 0.00 N ATOM 501 CA ARG A 31 -4.170 1.096 0.297 1.00 0.00 C ATOM 502 C ARG A 31 -5.617 0.749 -0.127 1.00 0.00 C ATOM 503 O ARG A 31 -6.545 1.388 0.389 1.00 0.00 O ATOM 504 CB ARG A 31 -3.967 1.269 1.818 1.00 0.00 C ATOM 505 CG ARG A 31 -4.325 0.036 2.663 1.00 0.00 C ATOM 506 CD ARG A 31 -5.479 0.221 3.661 1.00 0.00 C ATOM 507 NE ARG A 31 -6.696 0.678 2.982 1.00 0.00 N ATOM 508 CZ ARG A 31 -7.891 0.119 2.919 1.00 0.00 C ATOM 509 NH1 ARG A 31 -8.280 -0.864 3.696 1.00 0.00 N ATOM 510 NH2 ARG A 31 -8.718 0.541 1.998 1.00 0.00 N ATOM 0 H ARG A 31 -3.968 3.164 0.225 1.00 0.00 H new ATOM 0 HA ARG A 31 -3.575 0.240 -0.021 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.925 1.528 2.004 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -4.570 2.111 2.157 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -4.580 -0.781 1.989 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -3.438 -0.272 3.216 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -5.676 -0.721 4.172 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -5.191 0.944 4.424 1.00 0.00 H new ATOM 0 HE ARG A 31 -6.606 1.563 2.482 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -7.645 -1.240 4.400 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -9.218 -1.252 3.596 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -8.432 1.280 1.356 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -9.649 0.131 1.922 1.00 0.00 H new ATOM 524 N PRO A 32 -5.858 -0.187 -1.072 1.00 0.00 N ATOM 525 CA PRO A 32 -7.203 -0.506 -1.556 1.00 0.00 C ATOM 526 C PRO A 32 -8.052 -1.438 -0.678 1.00 0.00 C ATOM 527 O PRO A 32 -7.677 -1.820 0.432 1.00 0.00 O ATOM 528 CB PRO A 32 -6.998 -1.144 -2.921 1.00 0.00 C ATOM 529 CG PRO A 32 -5.549 -0.944 -3.284 1.00 0.00 C ATOM 530 CD PRO A 32 -4.909 -0.928 -1.898 1.00 0.00 C ATOM 0 HA PRO A 32 -7.777 0.421 -1.561 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -7.246 -2.205 -2.893 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -7.649 -0.684 -3.664 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -5.164 -1.750 -3.908 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -5.383 -0.014 -3.827 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -4.756 -1.938 -1.519 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -3.933 -0.443 -1.916 1.00 0.00 H new ATOM 538 N SER A 33 -9.237 -1.813 -1.185 1.00 0.00 N ATOM 539 CA SER A 33 -10.104 -2.859 -0.611 1.00 0.00 C ATOM 540 C SER A 33 -11.124 -3.364 -1.640 1.00 0.00 C ATOM 541 O SER A 33 -11.267 -4.572 -1.814 1.00 0.00 O ATOM 542 CB SER A 33 -10.842 -2.353 0.638 1.00 0.00 C ATOM 543 OG SER A 33 -9.908 -2.036 1.654 1.00 0.00 O ATOM 0 H SER A 33 -9.630 -1.388 -2.025 1.00 0.00 H new ATOM 0 HA SER A 33 -9.455 -3.686 -0.323 1.00 0.00 H new ATOM 0 HB2 SER A 33 -11.435 -1.473 0.389 1.00 0.00 H new ATOM 0 HB3 SER A 33 -11.536 -3.114 0.994 1.00 0.00 H new ATOM 0 HG SER A 33 -9.010 -2.306 1.369 1.00 0.00 H new ATOM 549 N GLY A 34 -11.805 -2.439 -2.331 1.00 0.00 N ATOM 550 CA GLY A 34 -12.721 -2.694 -3.441 1.00 0.00 C ATOM 551 C GLY A 34 -12.967 -1.423 -4.238 1.00 0.00 C ATOM 552 O GLY A 34 -12.938 -0.322 -3.637 1.00 0.00 O ATOM 553 OXT GLY A 34 -13.192 -1.525 -5.463 1.00 0.00 O ATOM 0 H GLY A 34 -11.725 -1.445 -2.117 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -12.306 -3.463 -4.092 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -13.667 -3.078 -3.058 1.00 0.00 H new TER 557 GLY A 34