USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 453 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 14 ASN : amide:sc= -11! C(o=-15!,f=-30!) USER MOD Set 1.2: A 17 THR OG1 : rot 169:sc= -4.28! USER MOD Set 2.1: A 10 CYS SG : rot 106:sc= -13! USER MOD Set 2.2: B 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.3: B 10 CYS SG : rot -63:sc= -8.93! USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 12:sc= -1.49 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -1.55 K(o=-1.6,f=-0.47) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : B 1 LYS N :NH3+ 167:sc= -0.515 (180deg=-0.844) USER MOD Single : B 1 LYS NZ :NH3+ -159:sc= 0 (180deg=-0.0965) USER MOD Single : B 12 TYR OH : rot 30:sc= -0.673 USER MOD Single : B 14 ASN : amide:sc= -2.68 K(o=-2.7,f=-4.1!) USER MOD Single : B 17 THR OG1 : rot -162:sc= -5.15! USER MOD Single : B 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 21 GLN : amide:sc= -0.617 K(o=-0.62,f=-0.037) USER MOD Single : B 26 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 25 N LEU A 2 5.990 3.638 -13.951 1.00 0.00 N ATOM 26 CA LEU A 2 6.950 3.309 -12.909 1.00 0.00 C ATOM 27 C LEU A 2 8.288 2.806 -13.423 1.00 0.00 C ATOM 28 O LEU A 2 8.377 2.123 -14.444 1.00 0.00 O ATOM 29 CB LEU A 2 6.399 2.206 -12.060 1.00 0.00 C ATOM 30 CG LEU A 2 5.396 2.598 -11.002 1.00 0.00 C ATOM 31 CD1 LEU A 2 4.958 1.347 -10.304 1.00 0.00 C ATOM 32 CD2 LEU A 2 5.994 3.555 -10.002 1.00 0.00 C ATOM 0 HA LEU A 2 7.113 4.242 -12.369 1.00 0.00 H new ATOM 0 HB2 LEU A 2 5.931 1.473 -12.717 1.00 0.00 H new ATOM 0 HB3 LEU A 2 7.234 1.706 -11.568 1.00 0.00 H new ATOM 0 HG LEU A 2 4.552 3.103 -11.472 1.00 0.00 H new ATOM 0 HD11 LEU A 2 4.231 1.597 -9.531 1.00 0.00 H new ATOM 0 HD12 LEU A 2 4.502 0.668 -11.025 1.00 0.00 H new ATOM 0 HD13 LEU A 2 5.822 0.864 -9.847 1.00 0.00 H new ATOM 0 HD21 LEU A 2 5.244 3.816 -9.255 1.00 0.00 H new ATOM 0 HD22 LEU A 2 6.846 3.084 -9.512 1.00 0.00 H new ATOM 0 HD23 LEU A 2 6.325 4.458 -10.515 1.00 0.00 H new ATOM 44 N PRO A 3 9.333 3.087 -12.637 1.00 0.00 N ATOM 45 CA PRO A 3 10.696 2.625 -12.888 1.00 0.00 C ATOM 46 C PRO A 3 10.794 1.137 -12.669 1.00 0.00 C ATOM 47 O PRO A 3 9.942 0.537 -12.013 1.00 0.00 O ATOM 48 CB PRO A 3 11.537 3.349 -11.854 1.00 0.00 C ATOM 49 CG PRO A 3 10.630 4.397 -11.316 1.00 0.00 C ATOM 50 CD PRO A 3 9.259 3.832 -11.388 1.00 0.00 C ATOM 0 HA PRO A 3 11.017 2.823 -13.911 1.00 0.00 H new ATOM 0 HB2 PRO A 3 11.873 2.672 -11.069 1.00 0.00 H new ATOM 0 HB3 PRO A 3 12.430 3.786 -12.302 1.00 0.00 H new ATOM 0 HG2 PRO A 3 10.893 4.651 -10.289 1.00 0.00 H new ATOM 0 HG3 PRO A 3 10.705 5.314 -11.900 1.00 0.00 H new ATOM 0 HD2 PRO A 3 9.032 3.190 -10.537 1.00 0.00 H new ATOM 0 HD3 PRO A 3 8.494 4.608 -11.415 1.00 0.00 H new ATOM 58 N PRO A 4 11.825 0.522 -13.215 1.00 0.00 N ATOM 59 CA PRO A 4 12.058 -0.900 -13.096 1.00 0.00 C ATOM 60 C PRO A 4 11.927 -1.427 -11.700 1.00 0.00 C ATOM 61 O PRO A 4 12.265 -0.765 -10.717 1.00 0.00 O ATOM 62 CB PRO A 4 13.437 -1.022 -13.624 1.00 0.00 C ATOM 63 CG PRO A 4 13.439 -0.020 -14.679 1.00 0.00 C ATOM 64 CD PRO A 4 12.875 1.141 -14.019 1.00 0.00 C ATOM 0 HA PRO A 4 11.318 -1.496 -13.631 1.00 0.00 H new ATOM 0 HB2 PRO A 4 14.187 -0.814 -12.861 1.00 0.00 H new ATOM 0 HB3 PRO A 4 13.641 -2.021 -14.008 1.00 0.00 H new ATOM 0 HG2 PRO A 4 14.445 0.175 -15.050 1.00 0.00 H new ATOM 0 HG3 PRO A 4 12.838 -0.331 -15.534 1.00 0.00 H new ATOM 0 HD2 PRO A 4 13.609 1.664 -13.406 1.00 0.00 H new ATOM 0 HD3 PRO A 4 12.477 1.866 -14.729 1.00 0.00 H new ATOM 72 N GLY A 5 11.422 -2.639 -11.647 1.00 0.00 N ATOM 73 CA GLY A 5 11.213 -3.310 -10.399 1.00 0.00 C ATOM 74 C GLY A 5 10.143 -2.683 -9.501 1.00 0.00 C ATOM 75 O GLY A 5 9.836 -3.244 -8.453 1.00 0.00 O ATOM 0 H GLY A 5 11.148 -3.179 -12.468 1.00 0.00 H new ATOM 0 HA2 GLY A 5 10.936 -4.345 -10.601 1.00 0.00 H new ATOM 0 HA3 GLY A 5 12.156 -3.333 -9.853 1.00 0.00 H new ATOM 79 N TRP A 6 9.575 -1.525 -9.879 1.00 0.00 N ATOM 80 CA TRP A 6 8.568 -0.877 -9.048 1.00 0.00 C ATOM 81 C TRP A 6 7.163 -1.327 -9.383 1.00 0.00 C ATOM 82 O TRP A 6 6.815 -1.522 -10.549 1.00 0.00 O ATOM 83 CB TRP A 6 8.594 0.631 -9.238 1.00 0.00 C ATOM 84 CG TRP A 6 9.554 1.374 -8.411 1.00 0.00 C ATOM 85 CD1 TRP A 6 10.486 2.190 -8.890 1.00 0.00 C ATOM 86 CD2 TRP A 6 9.654 1.434 -7.008 1.00 0.00 C ATOM 87 NE1 TRP A 6 11.234 2.713 -7.894 1.00 0.00 N ATOM 88 CE2 TRP A 6 10.734 2.269 -6.710 1.00 0.00 C ATOM 89 CE3 TRP A 6 8.962 0.860 -5.979 1.00 0.00 C ATOM 90 CZ2 TRP A 6 11.116 2.531 -5.416 1.00 0.00 C ATOM 91 CZ3 TRP A 6 9.339 1.124 -4.705 1.00 0.00 C ATOM 92 CH2 TRP A 6 10.394 1.938 -4.429 1.00 0.00 C ATOM 0 H TRP A 6 9.797 -1.031 -10.743 1.00 0.00 H new ATOM 0 HA TRP A 6 8.815 -1.156 -8.024 1.00 0.00 H new ATOM 0 HB2 TRP A 6 8.811 0.840 -10.286 1.00 0.00 H new ATOM 0 HB3 TRP A 6 7.596 1.019 -9.035 1.00 0.00 H new ATOM 0 HD1 TRP A 6 10.627 2.407 -9.938 1.00 0.00 H new ATOM 0 HE1 TRP A 6 12.035 3.334 -8.010 1.00 0.00 H new ATOM 0 HE3 TRP A 6 8.127 0.205 -6.179 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 11.951 3.178 -5.194 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 8.789 0.678 -3.889 1.00 0.00 H new ATOM 0 HH2 TRP A 6 10.665 2.117 -3.399 1.00 0.00 H new ATOM 103 N GLU A 7 6.349 -1.414 -8.348 1.00 0.00 N ATOM 104 CA GLU A 7 4.947 -1.758 -8.492 1.00 0.00 C ATOM 105 C GLU A 7 4.163 -1.085 -7.380 1.00 0.00 C ATOM 106 O GLU A 7 4.457 -1.279 -6.199 1.00 0.00 O ATOM 107 CB GLU A 7 4.724 -3.277 -8.458 1.00 0.00 C ATOM 108 CG GLU A 7 5.397 -4.037 -9.594 1.00 0.00 C ATOM 109 CD GLU A 7 4.584 -4.013 -10.875 1.00 0.00 C ATOM 110 OE1 GLU A 7 3.625 -4.807 -10.984 1.00 0.00 O ATOM 111 OE2 GLU A 7 4.904 -3.203 -11.770 1.00 0.00 O ATOM 0 H GLU A 7 6.641 -1.248 -7.385 1.00 0.00 H new ATOM 0 HA GLU A 7 4.600 -1.407 -9.464 1.00 0.00 H new ATOM 0 HB2 GLU A 7 5.093 -3.665 -7.509 1.00 0.00 H new ATOM 0 HB3 GLU A 7 3.653 -3.476 -8.489 1.00 0.00 H new ATOM 0 HG2 GLU A 7 6.379 -3.604 -9.784 1.00 0.00 H new ATOM 0 HG3 GLU A 7 5.557 -5.071 -9.289 1.00 0.00 H new ATOM 118 N LYS A 8 3.177 -0.278 -7.757 1.00 0.00 N ATOM 119 CA LYS A 8 2.377 0.431 -6.776 1.00 0.00 C ATOM 120 C LYS A 8 1.444 -0.546 -6.064 1.00 0.00 C ATOM 121 O LYS A 8 0.489 -1.055 -6.654 1.00 0.00 O ATOM 122 CB LYS A 8 1.543 1.554 -7.439 1.00 0.00 C ATOM 123 CG LYS A 8 0.986 2.558 -6.435 1.00 0.00 C ATOM 124 CD LYS A 8 -0.132 3.392 -7.040 1.00 0.00 C ATOM 125 CE LYS A 8 -0.997 4.029 -5.963 1.00 0.00 C ATOM 126 NZ LYS A 8 -2.125 4.809 -6.544 1.00 0.00 N ATOM 0 H LYS A 8 2.917 -0.102 -8.728 1.00 0.00 H new ATOM 0 HA LYS A 8 3.054 0.887 -6.054 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.164 2.080 -8.163 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.717 1.107 -7.993 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.612 2.028 -5.559 1.00 0.00 H new ATOM 0 HG3 LYS A 8 1.786 3.214 -6.093 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.295 4.170 -7.673 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.751 2.763 -7.681 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.392 3.252 -5.309 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.383 4.684 -5.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.690 5.227 -5.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.748 5.567 -7.148 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.726 4.179 -7.113 1.00 0.00 H new ATOM 140 N ARG A 9 1.733 -0.796 -4.796 1.00 0.00 N ATOM 141 CA ARG A 9 0.931 -1.708 -3.980 1.00 0.00 C ATOM 142 C ARG A 9 0.205 -0.936 -2.886 1.00 0.00 C ATOM 143 O ARG A 9 0.611 0.171 -2.536 1.00 0.00 O ATOM 144 CB ARG A 9 1.821 -2.787 -3.356 1.00 0.00 C ATOM 145 CG ARG A 9 2.581 -3.625 -4.376 1.00 0.00 C ATOM 146 CD ARG A 9 2.433 -5.115 -4.101 1.00 0.00 C ATOM 147 NE ARG A 9 2.687 -5.455 -2.739 1.00 0.00 N ATOM 148 CZ ARG A 9 3.872 -5.785 -2.272 1.00 0.00 C ATOM 149 NH1 ARG A 9 4.985 -5.610 -2.981 1.00 0.00 N ATOM 150 NH2 ARG A 9 3.911 -6.287 -1.081 1.00 0.00 N ATOM 0 H ARG A 9 2.522 -0.379 -4.303 1.00 0.00 H new ATOM 0 HA ARG A 9 0.193 -2.189 -4.622 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.537 -2.311 -2.686 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.203 -3.446 -2.747 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.213 -3.401 -5.377 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.637 -3.354 -4.356 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.424 -5.430 -4.367 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.119 -5.668 -4.743 1.00 0.00 H new ATOM 0 HE ARG A 9 1.902 -5.441 -2.088 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.935 -5.209 -3.917 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.887 -5.877 -2.588 1.00 0.00 H new ATOM 0 HH21 ARG A 9 3.048 -6.410 -0.551 1.00 0.00 H new ATOM 0 HH22 ARG A 9 4.804 -6.560 -0.672 1.00 0.00 H new ATOM 164 N CYS A 10 -0.872 -1.511 -2.348 1.00 0.00 N ATOM 165 CA CYS A 10 -1.628 -0.834 -1.295 1.00 0.00 C ATOM 166 C CYS A 10 -2.419 -1.798 -0.426 1.00 0.00 C ATOM 167 O CYS A 10 -3.285 -2.529 -0.911 1.00 0.00 O ATOM 168 CB CYS A 10 -2.579 0.207 -1.904 1.00 0.00 C ATOM 169 SG CYS A 10 -3.596 1.098 -0.685 1.00 0.00 S ATOM 0 H CYS A 10 -1.234 -2.426 -2.618 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.896 -0.341 -0.655 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.992 0.931 -2.469 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.238 -0.292 -2.614 1.00 0.00 H new ATOM 0 HG CYS A 10 -3.144 2.309 -0.545 1.00 0.00 H new ATOM 174 N PHE A 11 -2.134 -1.755 0.876 1.00 0.00 N ATOM 175 CA PHE A 11 -2.835 -2.583 1.843 1.00 0.00 C ATOM 176 C PHE A 11 -3.576 -1.696 2.839 1.00 0.00 C ATOM 177 O PHE A 11 -3.030 -0.702 3.322 1.00 0.00 O ATOM 178 CB PHE A 11 -1.875 -3.511 2.612 1.00 0.00 C ATOM 179 CG PHE A 11 -0.992 -2.794 3.597 1.00 0.00 C ATOM 180 CD1 PHE A 11 -1.469 -2.464 4.858 1.00 0.00 C ATOM 181 CD2 PHE A 11 0.306 -2.452 3.266 1.00 0.00 C ATOM 182 CE1 PHE A 11 -0.664 -1.807 5.768 1.00 0.00 C ATOM 183 CE2 PHE A 11 1.117 -1.794 4.172 1.00 0.00 C ATOM 184 CZ PHE A 11 0.631 -1.472 5.424 1.00 0.00 C ATOM 0 H PHE A 11 -1.419 -1.151 1.281 1.00 0.00 H new ATOM 0 HA PHE A 11 -3.539 -3.206 1.291 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -2.459 -4.263 3.143 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -1.248 -4.042 1.896 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -2.481 -2.724 5.131 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.691 -2.702 2.288 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.046 -1.556 6.746 1.00 0.00 H new ATOM 0 HE2 PHE A 11 2.129 -1.532 3.901 1.00 0.00 H new ATOM 0 HZ PHE A 11 1.263 -0.959 6.133 1.00 0.00 H new ATOM 194 N TYR A 12 -4.800 -2.071 3.169 1.00 0.00 N ATOM 195 CA TYR A 12 -5.581 -1.328 4.138 1.00 0.00 C ATOM 196 C TYR A 12 -5.275 -1.864 5.523 1.00 0.00 C ATOM 197 O TYR A 12 -5.110 -3.072 5.692 1.00 0.00 O ATOM 198 CB TYR A 12 -7.073 -1.449 3.846 1.00 0.00 C ATOM 199 CG TYR A 12 -7.539 -0.346 2.926 1.00 0.00 C ATOM 200 CD1 TYR A 12 -7.457 -0.476 1.549 1.00 0.00 C ATOM 201 CD2 TYR A 12 -8.070 0.821 3.428 1.00 0.00 C ATOM 202 CE1 TYR A 12 -7.885 0.511 0.714 1.00 0.00 C ATOM 203 CE2 TYR A 12 -8.508 1.817 2.614 1.00 0.00 C ATOM 204 CZ TYR A 12 -8.414 1.666 1.241 1.00 0.00 C ATOM 205 OH TYR A 12 -8.839 2.663 0.397 1.00 0.00 O ATOM 0 H TYR A 12 -5.273 -2.886 2.779 1.00 0.00 H new ATOM 0 HA TYR A 12 -5.316 -0.272 4.078 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -7.280 -2.418 3.391 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -7.634 -1.409 4.780 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -7.044 -1.381 1.128 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -8.140 0.948 4.498 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -7.809 0.387 -0.356 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -8.926 2.719 3.035 1.00 0.00 H new ATOM 0 HH TYR A 12 -8.874 2.322 -0.521 1.00 0.00 H new ATOM 215 N PHE A 13 -5.197 -0.985 6.511 1.00 0.00 N ATOM 216 CA PHE A 13 -4.920 -1.422 7.876 1.00 0.00 C ATOM 217 C PHE A 13 -6.020 -0.981 8.792 1.00 0.00 C ATOM 218 O PHE A 13 -6.242 0.215 8.979 1.00 0.00 O ATOM 219 CB PHE A 13 -3.605 -0.870 8.392 1.00 0.00 C ATOM 220 CG PHE A 13 -3.096 -1.632 9.578 1.00 0.00 C ATOM 221 CD1 PHE A 13 -2.408 -2.805 9.382 1.00 0.00 C ATOM 222 CD2 PHE A 13 -3.278 -1.170 10.878 1.00 0.00 C ATOM 223 CE1 PHE A 13 -1.909 -3.517 10.442 1.00 0.00 C ATOM 224 CE2 PHE A 13 -2.775 -1.865 11.949 1.00 0.00 C ATOM 225 CZ PHE A 13 -2.086 -3.046 11.735 1.00 0.00 C ATOM 0 H PHE A 13 -5.319 0.021 6.399 1.00 0.00 H new ATOM 0 HA PHE A 13 -4.855 -2.510 7.857 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -2.862 -0.903 7.595 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.735 0.178 8.664 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -2.258 -3.172 8.377 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.822 -0.252 11.046 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.379 -4.442 10.271 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.916 -1.493 12.953 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.687 -3.600 12.572 1.00 0.00 H new ATOM 235 N ASN A 14 -6.690 -1.948 9.387 1.00 0.00 N ATOM 236 CA ASN A 14 -7.741 -1.638 10.296 1.00 0.00 C ATOM 237 C ASN A 14 -7.169 -1.624 11.678 1.00 0.00 C ATOM 238 O ASN A 14 -7.241 -2.624 12.366 1.00 0.00 O ATOM 239 CB ASN A 14 -8.912 -2.627 10.249 1.00 0.00 C ATOM 240 CG ASN A 14 -8.537 -4.078 10.055 1.00 0.00 C ATOM 241 OD1 ASN A 14 -7.382 -4.448 10.167 1.00 0.00 O ATOM 242 ND2 ASN A 14 -9.541 -4.915 9.785 1.00 0.00 N ATOM 0 H ASN A 14 -6.517 -2.944 9.250 1.00 0.00 H new ATOM 0 HA ASN A 14 -8.147 -0.669 10.006 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -9.476 -2.538 11.177 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -9.580 -2.332 9.440 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -9.356 -5.911 9.663 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -10.493 -4.559 9.700 1.00 0.00 H new ATOM 249 N ARG A 15 -6.572 -0.510 12.075 1.00 0.00 N ATOM 250 CA ARG A 15 -5.961 -0.423 13.390 1.00 0.00 C ATOM 251 C ARG A 15 -6.918 -0.897 14.497 1.00 0.00 C ATOM 252 O ARG A 15 -6.466 -1.203 15.603 1.00 0.00 O ATOM 253 CB ARG A 15 -5.384 0.972 13.648 1.00 0.00 C ATOM 254 CG ARG A 15 -5.466 1.431 15.093 1.00 0.00 C ATOM 255 CD ARG A 15 -4.657 2.705 15.324 1.00 0.00 C ATOM 256 NE ARG A 15 -3.220 2.496 15.122 1.00 0.00 N ATOM 257 CZ ARG A 15 -2.587 2.676 13.957 1.00 0.00 C ATOM 258 NH1 ARG A 15 -3.251 3.091 12.879 1.00 0.00 N ATOM 259 NH2 ARG A 15 -1.281 2.447 13.871 1.00 0.00 N ATOM 0 H ARG A 15 -6.498 0.337 11.511 1.00 0.00 H new ATOM 0 HA ARG A 15 -5.116 -1.111 13.412 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -4.340 0.983 13.336 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.912 1.691 13.021 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -6.508 1.607 15.361 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -5.097 0.641 15.748 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -5.008 3.483 14.646 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -4.831 3.064 16.338 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.666 2.193 15.923 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -4.253 3.275 12.936 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -2.758 3.225 11.996 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.763 2.135 14.692 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -0.797 2.584 12.984 1.00 0.00 H new ATOM 273 N ILE A 16 -8.225 -1.054 14.190 1.00 0.00 N ATOM 274 CA ILE A 16 -9.145 -1.579 15.130 1.00 0.00 C ATOM 275 C ILE A 16 -8.786 -3.019 15.393 1.00 0.00 C ATOM 276 O ILE A 16 -8.569 -3.447 16.528 1.00 0.00 O ATOM 277 CB ILE A 16 -10.532 -1.543 14.576 1.00 0.00 C ATOM 278 CG1 ILE A 16 -11.055 -0.115 14.528 1.00 0.00 C ATOM 279 CG2 ILE A 16 -11.360 -2.427 15.447 1.00 0.00 C ATOM 280 CD1 ILE A 16 -10.231 0.939 15.249 1.00 0.00 C ATOM 0 H ILE A 16 -8.633 -0.813 13.287 1.00 0.00 H new ATOM 0 HA ILE A 16 -9.102 -0.984 16.042 1.00 0.00 H new ATOM 0 HB ILE A 16 -10.565 -1.902 13.547 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -11.144 0.180 13.482 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -12.061 -0.107 14.948 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -12.388 -2.436 15.084 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -10.958 -3.440 15.424 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -11.340 -2.052 16.470 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -10.709 1.912 15.140 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -10.161 0.685 16.307 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -9.231 0.976 14.818 1.00 0.00 H new ATOM 292 N THR A 17 -8.682 -3.734 14.284 1.00 0.00 N ATOM 293 CA THR A 17 -8.300 -5.116 14.278 1.00 0.00 C ATOM 294 C THR A 17 -6.845 -5.214 13.895 1.00 0.00 C ATOM 295 O THR A 17 -6.353 -6.282 13.531 1.00 0.00 O ATOM 296 CB THR A 17 -9.217 -5.895 13.348 1.00 0.00 C ATOM 297 OG1 THR A 17 -8.641 -6.075 12.069 1.00 0.00 O ATOM 298 CG2 THR A 17 -10.555 -5.202 13.221 1.00 0.00 C ATOM 0 H THR A 17 -8.866 -3.355 13.355 1.00 0.00 H new ATOM 0 HA THR A 17 -8.410 -5.560 15.267 1.00 0.00 H new ATOM 0 HB THR A 17 -9.364 -6.881 13.789 1.00 0.00 H new ATOM 0 HG1 THR A 17 -9.172 -6.723 11.559 1.00 0.00 H new ATOM 0 HG21 THR A 17 -11.199 -5.773 12.552 1.00 0.00 H new ATOM 0 HG22 THR A 17 -11.023 -5.132 14.203 1.00 0.00 H new ATOM 0 HG23 THR A 17 -10.409 -4.200 12.817 1.00 0.00 H new ATOM 306 N GLY A 18 -6.194 -4.038 13.958 1.00 0.00 N ATOM 307 CA GLY A 18 -4.812 -3.860 13.567 1.00 0.00 C ATOM 308 C GLY A 18 -4.377 -4.874 12.544 1.00 0.00 C ATOM 309 O GLY A 18 -3.247 -5.363 12.582 1.00 0.00 O ATOM 0 H GLY A 18 -6.634 -3.180 14.290 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -4.677 -2.857 13.163 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -4.174 -3.937 14.447 1.00 0.00 H new ATOM 313 N LYS A 19 -5.295 -5.213 11.636 1.00 0.00 N ATOM 314 CA LYS A 19 -4.999 -6.194 10.613 1.00 0.00 C ATOM 315 C LYS A 19 -4.908 -5.546 9.237 1.00 0.00 C ATOM 316 O LYS A 19 -5.213 -4.365 9.072 1.00 0.00 O ATOM 317 CB LYS A 19 -6.008 -7.330 10.675 1.00 0.00 C ATOM 318 CG LYS A 19 -7.182 -7.125 9.773 1.00 0.00 C ATOM 319 CD LYS A 19 -7.752 -8.440 9.263 1.00 0.00 C ATOM 320 CE LYS A 19 -6.917 -9.006 8.122 1.00 0.00 C ATOM 321 NZ LYS A 19 -6.501 -10.417 8.372 1.00 0.00 N ATOM 0 H LYS A 19 -6.237 -4.823 11.595 1.00 0.00 H new ATOM 0 HA LYS A 19 -4.017 -6.626 10.802 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -5.512 -8.263 10.408 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -6.361 -7.438 11.701 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -7.958 -6.578 10.308 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -6.884 -6.508 8.926 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -7.791 -9.161 10.079 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -8.776 -8.286 8.924 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -7.490 -8.957 7.196 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -6.031 -8.387 7.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -5.935 -10.760 7.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -5.932 -10.462 9.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -7.346 -11.014 8.480 1.00 0.00 H new ATOM 335 N ARG A 20 -4.412 -6.296 8.265 1.00 0.00 N ATOM 336 CA ARG A 20 -4.217 -5.746 6.931 1.00 0.00 C ATOM 337 C ARG A 20 -4.898 -6.510 5.801 1.00 0.00 C ATOM 338 O ARG A 20 -5.024 -7.736 5.818 1.00 0.00 O ATOM 339 CB ARG A 20 -2.721 -5.631 6.649 1.00 0.00 C ATOM 340 CG ARG A 20 -2.047 -6.954 6.307 1.00 0.00 C ATOM 341 CD ARG A 20 -0.936 -7.283 7.293 1.00 0.00 C ATOM 342 NE ARG A 20 0.129 -6.277 7.274 1.00 0.00 N ATOM 343 CZ ARG A 20 0.729 -5.790 8.366 1.00 0.00 C ATOM 344 NH1 ARG A 20 0.386 -6.215 9.582 1.00 0.00 N ATOM 345 NH2 ARG A 20 1.682 -4.872 8.240 1.00 0.00 N ATOM 0 H ARG A 20 -4.140 -7.273 8.371 1.00 0.00 H new ATOM 0 HA ARG A 20 -4.702 -4.770 6.943 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -2.571 -4.935 5.823 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -2.230 -5.201 7.522 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -2.788 -7.753 6.312 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -1.637 -6.905 5.298 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -1.352 -7.352 8.298 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -0.516 -8.260 7.054 1.00 0.00 H new ATOM 0 HE ARG A 20 0.434 -5.924 6.367 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -0.343 -6.921 9.689 1.00 0.00 H new ATOM 0 HH12 ARG A 20 0.852 -5.835 10.406 1.00 0.00 H new ATOM 0 HH21 ARG A 20 1.953 -4.542 7.314 1.00 0.00 H new ATOM 0 HH22 ARG A 20 2.142 -4.498 9.070 1.00 0.00 H new ATOM 359 N GLN A 21 -5.303 -5.724 4.804 1.00 0.00 N ATOM 360 CA GLN A 21 -5.950 -6.202 3.595 1.00 0.00 C ATOM 361 C GLN A 21 -5.279 -5.553 2.385 1.00 0.00 C ATOM 362 O GLN A 21 -4.529 -4.599 2.543 1.00 0.00 O ATOM 363 CB GLN A 21 -7.387 -5.738 3.573 1.00 0.00 C ATOM 364 CG GLN A 21 -8.107 -5.793 4.875 1.00 0.00 C ATOM 365 CD GLN A 21 -9.465 -6.431 4.786 1.00 0.00 C ATOM 366 OE1 GLN A 21 -9.716 -7.480 5.379 1.00 0.00 O ATOM 367 NE2 GLN A 21 -10.354 -5.803 4.041 1.00 0.00 N ATOM 0 H GLN A 21 -5.184 -4.711 4.821 1.00 0.00 H new ATOM 0 HA GLN A 21 -5.881 -7.290 3.568 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -7.412 -4.711 3.209 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -7.934 -6.345 2.851 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -7.501 -6.347 5.592 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -8.215 -4.780 5.264 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -10.101 -4.936 3.568 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -11.294 -6.185 3.938 1.00 0.00 H new ATOM 376 N PHE A 22 -5.614 -6.000 1.183 1.00 0.00 N ATOM 377 CA PHE A 22 -5.105 -5.370 -0.037 1.00 0.00 C ATOM 378 C PHE A 22 -6.290 -4.684 -0.741 1.00 0.00 C ATOM 379 O PHE A 22 -6.355 -4.594 -1.969 1.00 0.00 O ATOM 380 CB PHE A 22 -4.485 -6.421 -0.944 1.00 0.00 C ATOM 381 CG PHE A 22 -3.150 -6.898 -0.458 1.00 0.00 C ATOM 382 CD1 PHE A 22 -2.036 -6.083 -0.542 1.00 0.00 C ATOM 383 CD2 PHE A 22 -3.009 -8.160 0.087 1.00 0.00 C ATOM 384 CE1 PHE A 22 -0.812 -6.517 -0.095 1.00 0.00 C ATOM 385 CE2 PHE A 22 -1.788 -8.599 0.535 1.00 0.00 C ATOM 386 CZ PHE A 22 -0.691 -7.776 0.442 1.00 0.00 C ATOM 0 H PHE A 22 -6.234 -6.794 1.022 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.335 -4.637 0.202 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.162 -7.271 -1.022 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.375 -6.008 -1.947 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.130 -5.093 -0.964 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.869 -8.808 0.161 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.051 -5.872 -0.165 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.690 -9.587 0.959 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.271 -8.121 0.793 1.00 0.00 H new ATOM 396 N GLU A 23 -7.256 -4.281 0.089 1.00 0.00 N ATOM 397 CA GLU A 23 -8.516 -3.683 -0.324 1.00 0.00 C ATOM 398 C GLU A 23 -9.022 -2.656 0.639 1.00 0.00 C ATOM 399 O GLU A 23 -8.726 -2.726 1.821 1.00 0.00 O ATOM 400 CB GLU A 23 -9.565 -4.792 -0.308 1.00 0.00 C ATOM 401 CG GLU A 23 -10.797 -4.471 0.546 1.00 0.00 C ATOM 402 CD GLU A 23 -11.784 -5.620 0.619 1.00 0.00 C ATOM 403 OE1 GLU A 23 -11.601 -6.509 1.475 1.00 0.00 O ATOM 404 OE2 GLU A 23 -12.743 -5.627 -0.181 1.00 0.00 O ATOM 0 H GLU A 23 -7.173 -4.368 1.102 1.00 0.00 H new ATOM 0 HA GLU A 23 -8.351 -3.216 -1.295 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -9.886 -4.990 -1.331 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -9.106 -5.708 0.065 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -10.475 -4.211 1.555 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -11.298 -3.594 0.136 1.00 0.00 H new ATOM 411 N ARG A 24 -9.928 -1.826 0.121 1.00 0.00 N ATOM 412 CA ARG A 24 -10.675 -0.890 0.924 1.00 0.00 C ATOM 413 C ARG A 24 -11.928 -1.682 1.298 1.00 0.00 C ATOM 414 O ARG A 24 -12.814 -1.925 0.476 1.00 0.00 O ATOM 415 CB ARG A 24 -10.964 0.380 0.146 1.00 0.00 C ATOM 416 CG ARG A 24 -11.848 1.362 0.872 1.00 0.00 C ATOM 417 CD ARG A 24 -11.890 2.692 0.126 1.00 0.00 C ATOM 418 NE ARG A 24 -12.272 3.842 0.962 1.00 0.00 N ATOM 419 CZ ARG A 24 -11.410 4.676 1.574 1.00 0.00 C ATOM 420 NH1 ARG A 24 -10.106 4.460 1.526 1.00 0.00 N ATOM 421 NH2 ARG A 24 -11.856 5.744 2.227 1.00 0.00 N ATOM 0 H ARG A 24 -10.157 -1.793 -0.873 1.00 0.00 H new ATOM 0 HA ARG A 24 -10.147 -0.536 1.809 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -10.020 0.868 -0.095 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -11.436 0.114 -0.800 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -12.856 0.956 0.962 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -11.475 1.517 1.884 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -10.909 2.883 -0.308 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -12.594 2.609 -0.702 1.00 0.00 H new ATOM 0 HE ARG A 24 -13.268 4.021 1.088 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -9.741 3.653 1.020 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -9.465 5.101 1.995 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -12.857 5.936 2.267 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -11.197 6.372 2.688 1.00 0.00 H new ATOM 435 N PRO A 25 -11.929 -2.166 2.540 1.00 0.00 N ATOM 436 CA PRO A 25 -12.962 -3.040 3.106 1.00 0.00 C ATOM 437 C PRO A 25 -14.380 -2.603 2.827 1.00 0.00 C ATOM 438 O PRO A 25 -14.710 -1.416 2.778 1.00 0.00 O ATOM 439 CB PRO A 25 -12.649 -3.086 4.572 1.00 0.00 C ATOM 440 CG PRO A 25 -11.210 -2.697 4.674 1.00 0.00 C ATOM 441 CD PRO A 25 -10.858 -1.901 3.475 1.00 0.00 C ATOM 0 HA PRO A 25 -12.932 -4.024 2.638 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -13.284 -2.400 5.133 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -12.818 -4.082 4.980 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -11.037 -2.116 5.580 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -10.580 -3.584 4.739 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -10.789 -0.839 3.709 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -9.892 -2.201 3.068 1.00 0.00 H new ATOM 449 N SER A 26 -15.193 -3.624 2.624 1.00 0.00 N ATOM 450 CA SER A 26 -16.606 -3.500 2.312 1.00 0.00 C ATOM 451 C SER A 26 -17.298 -2.554 3.218 1.00 0.00 C ATOM 452 O SER A 26 -18.149 -1.764 2.805 1.00 0.00 O ATOM 453 CB SER A 26 -17.262 -4.845 2.426 1.00 0.00 C ATOM 454 OG SER A 26 -18.662 -4.769 2.214 1.00 0.00 O ATOM 0 H SER A 26 -14.878 -4.593 2.673 1.00 0.00 H new ATOM 0 HA SER A 26 -16.683 -3.114 1.296 1.00 0.00 H new ATOM 0 HB2 SER A 26 -16.821 -5.527 1.699 1.00 0.00 H new ATOM 0 HB3 SER A 26 -17.066 -5.262 3.414 1.00 0.00 H new ATOM 0 HG SER A 26 -19.054 -5.664 2.295 1.00 0.00 H new ATOM 460 N ASP A 27 -16.890 -2.641 4.448 1.00 0.00 N ATOM 461 CA ASP A 27 -17.404 -1.794 5.488 1.00 0.00 C ATOM 462 C ASP A 27 -18.834 -2.162 5.907 1.00 0.00 C ATOM 463 O ASP A 27 -19.642 -2.534 5.028 1.00 0.00 O ATOM 464 CB ASP A 27 -17.298 -0.382 4.974 1.00 0.00 C ATOM 465 CG ASP A 27 -18.582 0.425 5.063 1.00 0.00 C ATOM 466 OD1 ASP A 27 -18.858 0.983 6.146 1.00 0.00 O ATOM 467 OD2 ASP A 27 -19.308 0.502 4.050 1.00 0.00 O ATOM 468 OXT ASP A 27 -19.130 -2.072 7.116 1.00 0.00 O ATOM 0 H ASP A 27 -16.185 -3.307 4.763 1.00 0.00 H new ATOM 0 HA ASP A 27 -16.823 -1.918 6.402 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -16.520 0.136 5.534 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -16.975 -0.412 3.933 1.00 0.00 H new ATOM 474 N LYS B 1 -17.135 3.856 1.455 1.00 0.00 N ATOM 475 CA LYS B 1 -15.716 3.726 1.893 1.00 0.00 C ATOM 476 C LYS B 1 -15.580 2.811 3.103 1.00 0.00 C ATOM 477 O LYS B 1 -16.569 2.518 3.780 1.00 0.00 O ATOM 478 CB LYS B 1 -15.175 5.108 2.246 1.00 0.00 C ATOM 479 CG LYS B 1 -15.946 5.810 3.356 1.00 0.00 C ATOM 480 CD LYS B 1 -17.017 6.741 2.804 1.00 0.00 C ATOM 481 CE LYS B 1 -16.415 7.892 2.022 1.00 0.00 C ATOM 482 NZ LYS B 1 -16.749 7.818 0.572 1.00 0.00 N ATOM 0 H1 LYS B 1 -17.220 4.644 0.782 1.00 0.00 H new ATOM 0 H2 LYS B 1 -17.439 2.974 0.995 1.00 0.00 H new ATOM 0 H3 LYS B 1 -17.738 4.041 2.282 1.00 0.00 H new ATOM 0 HA LYS B 1 -15.147 3.287 1.073 1.00 0.00 H new ATOM 0 HB2 LYS B 1 -14.132 5.013 2.547 1.00 0.00 H new ATOM 0 HB3 LYS B 1 -15.194 5.733 1.353 1.00 0.00 H new ATOM 0 HG2 LYS B 1 -16.411 5.065 4.002 1.00 0.00 H new ATOM 0 HG3 LYS B 1 -15.253 6.380 3.974 1.00 0.00 H new ATOM 0 HD2 LYS B 1 -17.691 6.177 2.159 1.00 0.00 H new ATOM 0 HD3 LYS B 1 -17.616 7.134 3.626 1.00 0.00 H new ATOM 0 HE2 LYS B 1 -16.777 8.836 2.430 1.00 0.00 H new ATOM 0 HE3 LYS B 1 -15.332 7.887 2.145 1.00 0.00 H new ATOM 0 HZ1 LYS B 1 -16.062 8.378 0.028 1.00 0.00 H new ATOM 0 HZ2 LYS B 1 -16.714 6.827 0.258 1.00 0.00 H new ATOM 0 HZ3 LYS B 1 -17.705 8.197 0.416 1.00 0.00 H new ATOM 498 N LEU B 2 -14.355 2.344 3.367 1.00 0.00 N ATOM 499 CA LEU B 2 -14.127 1.454 4.485 1.00 0.00 C ATOM 500 C LEU B 2 -14.381 2.097 5.872 1.00 0.00 C ATOM 501 O LEU B 2 -14.428 3.315 6.052 1.00 0.00 O ATOM 502 CB LEU B 2 -12.762 0.753 4.395 1.00 0.00 C ATOM 503 CG LEU B 2 -11.597 1.457 5.033 1.00 0.00 C ATOM 504 CD1 LEU B 2 -10.319 0.949 4.479 1.00 0.00 C ATOM 505 CD2 LEU B 2 -11.667 2.889 4.763 1.00 0.00 C ATOM 0 H LEU B 2 -13.522 2.570 2.823 1.00 0.00 H new ATOM 0 HA LEU B 2 -14.890 0.681 4.399 1.00 0.00 H new ATOM 0 HB2 LEU B 2 -12.855 -0.233 4.851 1.00 0.00 H new ATOM 0 HB3 LEU B 2 -12.529 0.596 3.342 1.00 0.00 H new ATOM 0 HG LEU B 2 -11.640 1.271 6.106 1.00 0.00 H new ATOM 0 HD11 LEU B 2 -9.485 1.469 4.951 1.00 0.00 H new ATOM 0 HD12 LEU B 2 -10.237 -0.120 4.674 1.00 0.00 H new ATOM 0 HD13 LEU B 2 -10.293 1.124 3.404 1.00 0.00 H new ATOM 0 HD21 LEU B 2 -10.818 3.389 5.230 1.00 0.00 H new ATOM 0 HD22 LEU B 2 -11.641 3.058 3.687 1.00 0.00 H new ATOM 0 HD23 LEU B 2 -12.594 3.291 5.171 1.00 0.00 H new ATOM 517 N PRO B 3 -14.568 1.193 6.833 1.00 0.00 N ATOM 518 CA PRO B 3 -14.859 1.422 8.272 1.00 0.00 C ATOM 519 C PRO B 3 -13.750 2.047 9.083 1.00 0.00 C ATOM 520 O PRO B 3 -12.607 2.148 8.653 1.00 0.00 O ATOM 521 CB PRO B 3 -15.056 0.016 8.820 1.00 0.00 C ATOM 522 CG PRO B 3 -15.276 -0.823 7.635 1.00 0.00 C ATOM 523 CD PRO B 3 -14.509 -0.202 6.533 1.00 0.00 C ATOM 0 HA PRO B 3 -15.696 2.116 8.346 1.00 0.00 H new ATOM 0 HB2 PRO B 3 -14.183 -0.315 9.382 1.00 0.00 H new ATOM 0 HB3 PRO B 3 -15.908 -0.028 9.499 1.00 0.00 H new ATOM 0 HG2 PRO B 3 -14.940 -1.844 7.815 1.00 0.00 H new ATOM 0 HG3 PRO B 3 -16.336 -0.876 7.388 1.00 0.00 H new ATOM 0 HD2 PRO B 3 -13.481 -0.564 6.505 1.00 0.00 H new ATOM 0 HD3 PRO B 3 -14.951 -0.423 5.561 1.00 0.00 H new ATOM 531 N PRO B 4 -14.108 2.436 10.312 1.00 0.00 N ATOM 532 CA PRO B 4 -13.207 3.015 11.297 1.00 0.00 C ATOM 533 C PRO B 4 -12.016 2.158 11.577 1.00 0.00 C ATOM 534 O PRO B 4 -12.016 0.948 11.334 1.00 0.00 O ATOM 535 CB PRO B 4 -14.091 3.127 12.495 1.00 0.00 C ATOM 536 CG PRO B 4 -15.389 3.357 11.895 1.00 0.00 C ATOM 537 CD PRO B 4 -15.451 2.327 10.883 1.00 0.00 C ATOM 0 HA PRO B 4 -12.771 3.958 10.968 1.00 0.00 H new ATOM 0 HB2 PRO B 4 -14.076 2.219 13.099 1.00 0.00 H new ATOM 0 HB3 PRO B 4 -13.792 3.948 13.147 1.00 0.00 H new ATOM 0 HG2 PRO B 4 -16.195 3.261 12.622 1.00 0.00 H new ATOM 0 HG3 PRO B 4 -15.466 4.355 11.464 1.00 0.00 H new ATOM 0 HD2 PRO B 4 -15.643 1.341 11.306 1.00 0.00 H new ATOM 0 HD3 PRO B 4 -16.232 2.516 10.146 1.00 0.00 H new ATOM 545 N GLY B 5 -10.989 2.811 12.064 1.00 0.00 N ATOM 546 CA GLY B 5 -9.762 2.135 12.349 1.00 0.00 C ATOM 547 C GLY B 5 -8.951 1.841 11.095 1.00 0.00 C ATOM 548 O GLY B 5 -7.722 1.786 11.148 1.00 0.00 O ATOM 0 H GLY B 5 -10.986 3.810 12.269 1.00 0.00 H new ATOM 0 HA2 GLY B 5 -9.166 2.744 13.029 1.00 0.00 H new ATOM 0 HA3 GLY B 5 -9.978 1.200 12.865 1.00 0.00 H new ATOM 552 N TRP B 6 -9.642 1.655 9.963 1.00 0.00 N ATOM 553 CA TRP B 6 -8.998 1.368 8.703 1.00 0.00 C ATOM 554 C TRP B 6 -8.247 2.576 8.188 1.00 0.00 C ATOM 555 O TRP B 6 -8.639 3.721 8.429 1.00 0.00 O ATOM 556 CB TRP B 6 -10.033 1.002 7.645 1.00 0.00 C ATOM 557 CG TRP B 6 -10.424 -0.420 7.557 1.00 0.00 C ATOM 558 CD1 TRP B 6 -11.679 -0.867 7.630 1.00 0.00 C ATOM 559 CD2 TRP B 6 -9.614 -1.549 7.327 1.00 0.00 C ATOM 560 NE1 TRP B 6 -11.717 -2.224 7.537 1.00 0.00 N ATOM 561 CE2 TRP B 6 -10.452 -2.673 7.348 1.00 0.00 C ATOM 562 CE3 TRP B 6 -8.270 -1.735 7.129 1.00 0.00 C ATOM 563 CZ2 TRP B 6 -9.966 -3.955 7.172 1.00 0.00 C ATOM 564 CZ3 TRP B 6 -7.789 -2.998 6.953 1.00 0.00 C ATOM 565 CH2 TRP B 6 -8.618 -4.084 6.980 1.00 0.00 C ATOM 0 H TRP B 6 -10.659 1.702 9.909 1.00 0.00 H new ATOM 0 HA TRP B 6 -8.311 0.540 8.880 1.00 0.00 H new ATOM 0 HB2 TRP B 6 -10.932 1.590 7.832 1.00 0.00 H new ATOM 0 HB3 TRP B 6 -9.647 1.309 6.673 1.00 0.00 H new ATOM 0 HD1 TRP B 6 -12.548 -0.236 7.747 1.00 0.00 H new ATOM 0 HE1 TRP B 6 -12.554 -2.804 7.599 1.00 0.00 H new ATOM 0 HE3 TRP B 6 -7.599 -0.889 7.113 1.00 0.00 H new ATOM 0 HZ2 TRP B 6 -10.620 -4.814 7.185 1.00 0.00 H new ATOM 0 HZ3 TRP B 6 -6.731 -3.143 6.789 1.00 0.00 H new ATOM 0 HH2 TRP B 6 -8.198 -5.070 6.846 1.00 0.00 H new ATOM 576 N GLU B 7 -7.210 2.308 7.427 1.00 0.00 N ATOM 577 CA GLU B 7 -6.437 3.362 6.806 1.00 0.00 C ATOM 578 C GLU B 7 -5.655 2.824 5.630 1.00 0.00 C ATOM 579 O GLU B 7 -4.648 2.129 5.789 1.00 0.00 O ATOM 580 CB GLU B 7 -5.504 4.069 7.784 1.00 0.00 C ATOM 581 CG GLU B 7 -4.656 3.140 8.646 1.00 0.00 C ATOM 582 CD GLU B 7 -3.490 3.857 9.300 1.00 0.00 C ATOM 583 OE1 GLU B 7 -3.719 4.583 10.290 1.00 0.00 O ATOM 584 OE2 GLU B 7 -2.349 3.694 8.821 1.00 0.00 O ATOM 0 H GLU B 7 -6.881 1.365 7.222 1.00 0.00 H new ATOM 0 HA GLU B 7 -7.151 4.107 6.455 1.00 0.00 H new ATOM 0 HB2 GLU B 7 -4.840 4.725 7.221 1.00 0.00 H new ATOM 0 HB3 GLU B 7 -6.101 4.704 8.438 1.00 0.00 H new ATOM 0 HG2 GLU B 7 -5.283 2.693 9.418 1.00 0.00 H new ATOM 0 HG3 GLU B 7 -4.277 2.324 8.031 1.00 0.00 H new ATOM 591 N LYS B 8 -6.145 3.157 4.449 1.00 0.00 N ATOM 592 CA LYS B 8 -5.520 2.729 3.202 1.00 0.00 C ATOM 593 C LYS B 8 -4.011 3.016 3.257 1.00 0.00 C ATOM 594 O LYS B 8 -3.598 4.078 3.729 1.00 0.00 O ATOM 595 CB LYS B 8 -6.137 3.503 2.001 1.00 0.00 C ATOM 596 CG LYS B 8 -5.707 2.966 0.637 1.00 0.00 C ATOM 597 CD LYS B 8 -6.206 3.855 -0.493 1.00 0.00 C ATOM 598 CE LYS B 8 -6.371 3.074 -1.788 1.00 0.00 C ATOM 599 NZ LYS B 8 -6.353 3.963 -2.983 1.00 0.00 N ATOM 0 H LYS B 8 -6.981 3.727 4.323 1.00 0.00 H new ATOM 0 HA LYS B 8 -5.692 1.660 3.072 1.00 0.00 H new ATOM 0 HB2 LYS B 8 -7.224 3.460 2.072 1.00 0.00 H new ATOM 0 HB3 LYS B 8 -5.854 4.553 2.073 1.00 0.00 H new ATOM 0 HG2 LYS B 8 -4.620 2.900 0.597 1.00 0.00 H new ATOM 0 HG3 LYS B 8 -6.093 1.955 0.504 1.00 0.00 H new ATOM 0 HD2 LYS B 8 -7.160 4.301 -0.212 1.00 0.00 H new ATOM 0 HD3 LYS B 8 -5.505 4.675 -0.649 1.00 0.00 H new ATOM 0 HE2 LYS B 8 -5.571 2.338 -1.872 1.00 0.00 H new ATOM 0 HE3 LYS B 8 -7.311 2.522 -1.761 1.00 0.00 H new ATOM 0 HZ1 LYS B 8 -6.468 3.390 -3.843 1.00 0.00 H new ATOM 0 HZ2 LYS B 8 -7.132 4.649 -2.917 1.00 0.00 H new ATOM 0 HZ3 LYS B 8 -5.446 4.471 -3.024 1.00 0.00 H new ATOM 613 N ARG B 9 -3.196 2.078 2.777 1.00 0.00 N ATOM 614 CA ARG B 9 -1.741 2.254 2.784 1.00 0.00 C ATOM 615 C ARG B 9 -1.130 1.819 1.453 1.00 0.00 C ATOM 616 O ARG B 9 -0.819 0.643 1.261 1.00 0.00 O ATOM 617 CB ARG B 9 -1.117 1.458 3.937 1.00 0.00 C ATOM 618 CG ARG B 9 0.145 2.089 4.504 1.00 0.00 C ATOM 619 CD ARG B 9 -0.143 2.871 5.777 1.00 0.00 C ATOM 620 NE ARG B 9 -0.789 2.084 6.775 1.00 0.00 N ATOM 621 CZ ARG B 9 -0.147 1.364 7.670 1.00 0.00 C ATOM 622 NH1 ARG B 9 1.158 1.120 7.577 1.00 0.00 N ATOM 623 NH2 ARG B 9 -0.845 0.898 8.654 1.00 0.00 N ATOM 0 H ARG B 9 -3.514 1.194 2.380 1.00 0.00 H new ATOM 0 HA ARG B 9 -1.528 3.313 2.926 1.00 0.00 H new ATOM 0 HB2 ARG B 9 -1.852 1.356 4.736 1.00 0.00 H new ATOM 0 HB3 ARG B 9 -0.884 0.452 3.588 1.00 0.00 H new ATOM 0 HG2 ARG B 9 0.879 1.311 4.713 1.00 0.00 H new ATOM 0 HG3 ARG B 9 0.586 2.753 3.761 1.00 0.00 H new ATOM 0 HD2 ARG B 9 0.793 3.261 6.178 1.00 0.00 H new ATOM 0 HD3 ARG B 9 -0.769 3.730 5.536 1.00 0.00 H new ATOM 0 HE ARG B 9 -1.809 2.079 6.797 1.00 0.00 H new ATOM 0 HH11 ARG B 9 1.692 1.495 6.794 1.00 0.00 H new ATOM 0 HH12 ARG B 9 1.624 0.558 8.289 1.00 0.00 H new ATOM 0 HH21 ARG B 9 -1.844 1.095 8.709 1.00 0.00 H new ATOM 0 HH22 ARG B 9 -0.396 0.334 9.375 1.00 0.00 H new ATOM 637 N CYS B 10 -0.968 2.774 0.532 1.00 0.00 N ATOM 638 CA CYS B 10 -0.404 2.476 -0.787 1.00 0.00 C ATOM 639 C CYS B 10 1.084 2.801 -0.861 1.00 0.00 C ATOM 640 O CYS B 10 1.475 3.960 -1.016 1.00 0.00 O ATOM 641 CB CYS B 10 -1.168 3.221 -1.887 1.00 0.00 C ATOM 642 SG CYS B 10 -2.964 3.338 -1.595 1.00 0.00 S ATOM 0 H CYS B 10 -1.217 3.753 0.674 1.00 0.00 H new ATOM 0 HA CYS B 10 -0.514 1.403 -0.946 1.00 0.00 H new ATOM 0 HB2 CYS B 10 -0.759 4.227 -1.981 1.00 0.00 H new ATOM 0 HB3 CYS B 10 -0.997 2.717 -2.838 1.00 0.00 H new ATOM 0 HG CYS B 10 -3.482 2.146 -1.594 1.00 0.00 H new ATOM 647 N PHE B 11 1.907 1.755 -0.769 1.00 0.00 N ATOM 648 CA PHE B 11 3.354 1.905 -0.846 1.00 0.00 C ATOM 649 C PHE B 11 3.887 1.315 -2.154 1.00 0.00 C ATOM 650 O PHE B 11 3.432 0.257 -2.595 1.00 0.00 O ATOM 651 CB PHE B 11 4.047 1.215 0.347 1.00 0.00 C ATOM 652 CG PHE B 11 3.961 -0.291 0.332 1.00 0.00 C ATOM 653 CD1 PHE B 11 4.772 -1.043 -0.522 1.00 0.00 C ATOM 654 CD2 PHE B 11 3.079 -0.961 1.175 1.00 0.00 C ATOM 655 CE1 PHE B 11 4.699 -2.430 -0.533 1.00 0.00 C ATOM 656 CE2 PHE B 11 3.005 -2.349 1.168 1.00 0.00 C ATOM 657 CZ PHE B 11 3.816 -3.083 0.313 1.00 0.00 C ATOM 0 H PHE B 11 1.591 0.794 -0.641 1.00 0.00 H new ATOM 0 HA PHE B 11 3.577 2.971 -0.814 1.00 0.00 H new ATOM 0 HB2 PHE B 11 5.097 1.507 0.360 1.00 0.00 H new ATOM 0 HB3 PHE B 11 3.603 1.583 1.272 1.00 0.00 H new ATOM 0 HD1 PHE B 11 5.464 -0.540 -1.181 1.00 0.00 H new ATOM 0 HD2 PHE B 11 2.445 -0.396 1.842 1.00 0.00 H new ATOM 0 HE1 PHE B 11 5.330 -2.999 -1.200 1.00 0.00 H new ATOM 0 HE2 PHE B 11 2.317 -2.856 1.828 1.00 0.00 H new ATOM 0 HZ PHE B 11 3.759 -4.161 0.307 1.00 0.00 H new ATOM 667 N TYR B 12 4.877 1.975 -2.749 1.00 0.00 N ATOM 668 CA TYR B 12 5.492 1.473 -3.968 1.00 0.00 C ATOM 669 C TYR B 12 6.533 0.438 -3.585 1.00 0.00 C ATOM 670 O TYR B 12 7.313 0.674 -2.662 1.00 0.00 O ATOM 671 CB TYR B 12 6.153 2.600 -4.774 1.00 0.00 C ATOM 672 CG TYR B 12 5.184 3.207 -5.762 1.00 0.00 C ATOM 673 CD1 TYR B 12 5.013 2.664 -7.034 1.00 0.00 C ATOM 674 CD2 TYR B 12 4.396 4.309 -5.415 1.00 0.00 C ATOM 675 CE1 TYR B 12 4.111 3.194 -7.908 1.00 0.00 C ATOM 676 CE2 TYR B 12 3.493 4.854 -6.290 1.00 0.00 C ATOM 677 CZ TYR B 12 3.345 4.294 -7.548 1.00 0.00 C ATOM 678 OH TYR B 12 2.437 4.824 -8.436 1.00 0.00 O ATOM 0 H TYR B 12 5.267 2.853 -2.407 1.00 0.00 H new ATOM 0 HA TYR B 12 4.720 1.031 -4.597 1.00 0.00 H new ATOM 0 HB2 TYR B 12 6.515 3.372 -4.095 1.00 0.00 H new ATOM 0 HB3 TYR B 12 7.021 2.210 -5.305 1.00 0.00 H new ATOM 0 HD1 TYR B 12 5.604 1.810 -7.332 1.00 0.00 H new ATOM 0 HD2 TYR B 12 4.502 4.742 -4.431 1.00 0.00 H new ATOM 0 HE1 TYR B 12 3.992 2.755 -8.887 1.00 0.00 H new ATOM 0 HE2 TYR B 12 2.903 5.711 -6.002 1.00 0.00 H new ATOM 0 HH TYR B 12 2.100 4.114 -9.022 1.00 0.00 H new ATOM 688 N PHE B 13 6.566 -0.693 -4.279 1.00 0.00 N ATOM 689 CA PHE B 13 7.566 -1.712 -3.974 1.00 0.00 C ATOM 690 C PHE B 13 8.512 -1.834 -5.126 1.00 0.00 C ATOM 691 O PHE B 13 8.107 -2.112 -6.255 1.00 0.00 O ATOM 692 CB PHE B 13 6.959 -3.073 -3.675 1.00 0.00 C ATOM 693 CG PHE B 13 7.910 -3.958 -2.917 1.00 0.00 C ATOM 694 CD1 PHE B 13 8.077 -3.772 -1.555 1.00 0.00 C ATOM 695 CD2 PHE B 13 8.630 -4.980 -3.549 1.00 0.00 C ATOM 696 CE1 PHE B 13 8.935 -4.573 -0.827 1.00 0.00 C ATOM 697 CE2 PHE B 13 9.485 -5.794 -2.830 1.00 0.00 C ATOM 698 CZ PHE B 13 9.641 -5.592 -1.462 1.00 0.00 C ATOM 0 H PHE B 13 5.928 -0.926 -5.040 1.00 0.00 H new ATOM 0 HA PHE B 13 8.087 -1.390 -3.072 1.00 0.00 H new ATOM 0 HB2 PHE B 13 6.045 -2.943 -3.096 1.00 0.00 H new ATOM 0 HB3 PHE B 13 6.678 -3.558 -4.610 1.00 0.00 H new ATOM 0 HD1 PHE B 13 7.528 -2.988 -1.054 1.00 0.00 H new ATOM 0 HD2 PHE B 13 8.516 -5.134 -4.612 1.00 0.00 H new ATOM 0 HE1 PHE B 13 9.058 -4.409 0.233 1.00 0.00 H new ATOM 0 HE2 PHE B 13 10.029 -6.583 -3.328 1.00 0.00 H new ATOM 0 HZ PHE B 13 10.308 -6.224 -0.894 1.00 0.00 H new ATOM 708 N ASN B 14 9.777 -1.626 -4.834 1.00 0.00 N ATOM 709 CA ASN B 14 10.782 -1.707 -5.847 1.00 0.00 C ATOM 710 C ASN B 14 11.439 -3.057 -5.746 1.00 0.00 C ATOM 711 O ASN B 14 12.530 -3.158 -5.218 1.00 0.00 O ATOM 712 CB ASN B 14 11.825 -0.595 -5.691 1.00 0.00 C ATOM 713 CG ASN B 14 12.491 -0.228 -7.007 1.00 0.00 C ATOM 714 OD1 ASN B 14 12.230 -0.843 -8.040 1.00 0.00 O ATOM 715 ND2 ASN B 14 13.359 0.778 -6.977 1.00 0.00 N ATOM 0 H ASN B 14 10.125 -1.400 -3.902 1.00 0.00 H new ATOM 0 HA ASN B 14 10.320 -1.579 -6.826 1.00 0.00 H new ATOM 0 HB2 ASN B 14 11.347 0.290 -5.271 1.00 0.00 H new ATOM 0 HB3 ASN B 14 12.587 -0.914 -4.979 1.00 0.00 H new ATOM 0 HD21 ASN B 14 13.836 1.065 -7.831 1.00 0.00 H new ATOM 0 HD22 ASN B 14 13.548 1.263 -6.100 1.00 0.00 H new ATOM 722 N ARG B 15 10.744 -4.094 -6.203 1.00 0.00 N ATOM 723 CA ARG B 15 11.250 -5.461 -6.110 1.00 0.00 C ATOM 724 C ARG B 15 12.732 -5.583 -6.496 1.00 0.00 C ATOM 725 O ARG B 15 13.386 -6.538 -6.070 1.00 0.00 O ATOM 726 CB ARG B 15 10.360 -6.449 -6.877 1.00 0.00 C ATOM 727 CG ARG B 15 11.123 -7.525 -7.634 1.00 0.00 C ATOM 728 CD ARG B 15 10.183 -8.550 -8.258 1.00 0.00 C ATOM 729 NE ARG B 15 9.449 -8.001 -9.399 1.00 0.00 N ATOM 730 CZ ARG B 15 9.956 -7.876 -10.630 1.00 0.00 C ATOM 731 NH1 ARG B 15 11.204 -8.260 -10.892 1.00 0.00 N ATOM 732 NH2 ARG B 15 9.209 -7.365 -11.603 1.00 0.00 N ATOM 0 H ARG B 15 9.827 -4.014 -6.642 1.00 0.00 H new ATOM 0 HA ARG B 15 11.200 -5.736 -5.057 1.00 0.00 H new ATOM 0 HB2 ARG B 15 9.681 -6.930 -6.173 1.00 0.00 H new ATOM 0 HB3 ARG B 15 9.745 -5.892 -7.583 1.00 0.00 H new ATOM 0 HG2 ARG B 15 11.726 -7.062 -8.415 1.00 0.00 H new ATOM 0 HG3 ARG B 15 11.812 -8.028 -6.955 1.00 0.00 H new ATOM 0 HD2 ARG B 15 10.757 -9.418 -8.581 1.00 0.00 H new ATOM 0 HD3 ARG B 15 9.475 -8.898 -7.505 1.00 0.00 H new ATOM 0 HE ARG B 15 8.489 -7.694 -9.245 1.00 0.00 H new ATOM 0 HH11 ARG B 15 11.783 -8.654 -10.150 1.00 0.00 H new ATOM 0 HH12 ARG B 15 11.581 -8.160 -11.835 1.00 0.00 H new ATOM 0 HH21 ARG B 15 8.252 -7.070 -11.410 1.00 0.00 H new ATOM 0 HH22 ARG B 15 9.593 -7.268 -12.543 1.00 0.00 H new ATOM 746 N ILE B 16 13.304 -4.598 -7.217 1.00 0.00 N ATOM 747 CA ILE B 16 14.688 -4.625 -7.514 1.00 0.00 C ATOM 748 C ILE B 16 15.446 -4.476 -6.221 1.00 0.00 C ATOM 749 O ILE B 16 16.310 -5.277 -5.860 1.00 0.00 O ATOM 750 CB ILE B 16 15.039 -3.476 -8.404 1.00 0.00 C ATOM 751 CG1 ILE B 16 14.571 -3.740 -9.828 1.00 0.00 C ATOM 752 CG2 ILE B 16 16.517 -3.299 -8.310 1.00 0.00 C ATOM 753 CD1 ILE B 16 13.905 -5.082 -10.089 1.00 0.00 C ATOM 0 H ILE B 16 12.803 -3.791 -7.588 1.00 0.00 H new ATOM 0 HA ILE B 16 14.941 -5.560 -8.013 1.00 0.00 H new ATOM 0 HB ILE B 16 14.539 -2.558 -8.095 1.00 0.00 H new ATOM 0 HG12 ILE B 16 13.871 -2.952 -10.108 1.00 0.00 H new ATOM 0 HG13 ILE B 16 15.432 -3.652 -10.491 1.00 0.00 H new ATOM 0 HG21 ILE B 16 16.825 -2.468 -8.945 1.00 0.00 H new ATOM 0 HG22 ILE B 16 16.793 -3.088 -7.277 1.00 0.00 H new ATOM 0 HG23 ILE B 16 17.014 -4.211 -8.640 1.00 0.00 H new ATOM 0 HD11 ILE B 16 13.618 -5.148 -11.138 1.00 0.00 H new ATOM 0 HD12 ILE B 16 14.602 -5.886 -9.852 1.00 0.00 H new ATOM 0 HD13 ILE B 16 13.017 -5.175 -9.463 1.00 0.00 H new ATOM 765 N THR B 17 15.042 -3.434 -5.523 1.00 0.00 N ATOM 766 CA THR B 17 15.560 -3.087 -4.238 1.00 0.00 C ATOM 767 C THR B 17 14.693 -3.690 -3.164 1.00 0.00 C ATOM 768 O THR B 17 14.856 -3.391 -1.981 1.00 0.00 O ATOM 769 CB THR B 17 15.615 -1.579 -4.154 1.00 0.00 C ATOM 770 OG1 THR B 17 14.327 -1.020 -3.955 1.00 0.00 O ATOM 771 CG2 THR B 17 16.203 -1.038 -5.427 1.00 0.00 C ATOM 0 H THR B 17 14.321 -2.793 -5.855 1.00 0.00 H new ATOM 0 HA THR B 17 16.565 -3.482 -4.092 1.00 0.00 H new ATOM 0 HB THR B 17 16.235 -1.306 -3.300 1.00 0.00 H new ATOM 0 HG1 THR B 17 14.344 -0.068 -4.187 1.00 0.00 H new ATOM 0 HG21 THR B 17 16.246 0.050 -5.374 1.00 0.00 H new ATOM 0 HG22 THR B 17 17.209 -1.435 -5.560 1.00 0.00 H new ATOM 0 HG23 THR B 17 15.581 -1.336 -6.271 1.00 0.00 H new ATOM 779 N GLY B 18 13.726 -4.503 -3.635 1.00 0.00 N ATOM 780 CA GLY B 18 12.719 -5.108 -2.790 1.00 0.00 C ATOM 781 C GLY B 18 12.406 -4.223 -1.611 1.00 0.00 C ATOM 782 O GLY B 18 12.122 -4.697 -0.510 1.00 0.00 O ATOM 0 H GLY B 18 13.636 -4.749 -4.621 1.00 0.00 H new ATOM 0 HA2 GLY B 18 11.812 -5.285 -3.368 1.00 0.00 H new ATOM 0 HA3 GLY B 18 13.068 -6.079 -2.439 1.00 0.00 H new ATOM 786 N LYS B 19 12.497 -2.914 -1.860 1.00 0.00 N ATOM 787 CA LYS B 19 12.258 -1.925 -0.847 1.00 0.00 C ATOM 788 C LYS B 19 10.945 -1.213 -1.099 1.00 0.00 C ATOM 789 O LYS B 19 10.376 -1.301 -2.188 1.00 0.00 O ATOM 790 CB LYS B 19 13.437 -0.967 -0.768 1.00 0.00 C ATOM 791 CG LYS B 19 13.223 0.310 -1.530 1.00 0.00 C ATOM 792 CD LYS B 19 13.901 1.495 -0.858 1.00 0.00 C ATOM 793 CE LYS B 19 15.381 1.232 -0.623 1.00 0.00 C ATOM 794 NZ LYS B 19 16.000 2.265 0.255 1.00 0.00 N ATOM 0 H LYS B 19 12.739 -2.527 -2.772 1.00 0.00 H new ATOM 0 HA LYS B 19 12.170 -2.412 0.124 1.00 0.00 H new ATOM 0 HB2 LYS B 19 13.632 -0.729 0.278 1.00 0.00 H new ATOM 0 HB3 LYS B 19 14.327 -1.466 -1.153 1.00 0.00 H new ATOM 0 HG2 LYS B 19 13.610 0.197 -2.543 1.00 0.00 H new ATOM 0 HG3 LYS B 19 12.154 0.505 -1.617 1.00 0.00 H new ATOM 0 HD2 LYS B 19 13.782 2.383 -1.479 1.00 0.00 H new ATOM 0 HD3 LYS B 19 13.412 1.704 0.094 1.00 0.00 H new ATOM 0 HE2 LYS B 19 15.507 0.249 -0.170 1.00 0.00 H new ATOM 0 HE3 LYS B 19 15.902 1.211 -1.580 1.00 0.00 H new ATOM 0 HZ1 LYS B 19 17.008 2.048 0.389 1.00 0.00 H new ATOM 0 HZ2 LYS B 19 15.903 3.201 -0.189 1.00 0.00 H new ATOM 0 HZ3 LYS B 19 15.521 2.268 1.178 1.00 0.00 H new ATOM 808 N ARG B 20 10.443 -0.555 -0.071 1.00 0.00 N ATOM 809 CA ARG B 20 9.160 0.118 -0.175 1.00 0.00 C ATOM 810 C ARG B 20 9.203 1.610 0.089 1.00 0.00 C ATOM 811 O ARG B 20 9.975 2.108 0.910 1.00 0.00 O ATOM 812 CB ARG B 20 8.157 -0.540 0.772 1.00 0.00 C ATOM 813 CG ARG B 20 8.329 -0.148 2.235 1.00 0.00 C ATOM 814 CD ARG B 20 9.185 -1.154 2.987 1.00 0.00 C ATOM 815 NE ARG B 20 9.979 -0.523 4.042 1.00 0.00 N ATOM 816 CZ ARG B 20 10.993 -1.120 4.674 1.00 0.00 C ATOM 817 NH1 ARG B 20 11.343 -2.366 4.365 1.00 0.00 N ATOM 818 NH2 ARG B 20 11.658 -0.468 5.622 1.00 0.00 N ATOM 0 H ARG B 20 10.898 -0.472 0.838 1.00 0.00 H new ATOM 0 HA ARG B 20 8.853 0.009 -1.215 1.00 0.00 H new ATOM 0 HB2 ARG B 20 7.148 -0.278 0.454 1.00 0.00 H new ATOM 0 HB3 ARG B 20 8.248 -1.623 0.684 1.00 0.00 H new ATOM 0 HG2 ARG B 20 8.788 0.839 2.296 1.00 0.00 H new ATOM 0 HG3 ARG B 20 7.351 -0.075 2.710 1.00 0.00 H new ATOM 0 HD2 ARG B 20 8.544 -1.919 3.425 1.00 0.00 H new ATOM 0 HD3 ARG B 20 9.850 -1.659 2.286 1.00 0.00 H new ATOM 0 HE ARG B 20 9.743 0.432 4.311 1.00 0.00 H new ATOM 0 HH11 ARG B 20 10.836 -2.873 3.640 1.00 0.00 H new ATOM 0 HH12 ARG B 20 12.119 -2.814 4.853 1.00 0.00 H new ATOM 0 HH21 ARG B 20 11.394 0.487 5.866 1.00 0.00 H new ATOM 0 HH22 ARG B 20 12.433 -0.922 6.106 1.00 0.00 H new ATOM 832 N GLN B 21 8.322 2.300 -0.626 1.00 0.00 N ATOM 833 CA GLN B 21 8.158 3.730 -0.526 1.00 0.00 C ATOM 834 C GLN B 21 6.682 4.054 -0.330 1.00 0.00 C ATOM 835 O GLN B 21 5.824 3.243 -0.656 1.00 0.00 O ATOM 836 CB GLN B 21 8.565 4.378 -1.824 1.00 0.00 C ATOM 837 CG GLN B 21 9.776 3.800 -2.477 1.00 0.00 C ATOM 838 CD GLN B 21 10.812 4.826 -2.843 1.00 0.00 C ATOM 839 OE1 GLN B 21 11.897 4.867 -2.264 1.00 0.00 O ATOM 840 NE2 GLN B 21 10.488 5.665 -3.806 1.00 0.00 N ATOM 0 H GLN B 21 7.694 1.865 -1.302 1.00 0.00 H new ATOM 0 HA GLN B 21 8.764 4.091 0.305 1.00 0.00 H new ATOM 0 HB2 GLN B 21 7.730 4.310 -2.521 1.00 0.00 H new ATOM 0 HB3 GLN B 21 8.743 5.438 -1.641 1.00 0.00 H new ATOM 0 HG2 GLN B 21 10.224 3.067 -1.807 1.00 0.00 H new ATOM 0 HG3 GLN B 21 9.473 3.266 -3.377 1.00 0.00 H new ATOM 0 HE21 GLN B 21 9.577 5.594 -4.259 1.00 0.00 H new ATOM 0 HE22 GLN B 21 11.148 6.385 -4.099 1.00 0.00 H new ATOM 849 N PHE B 22 6.387 5.265 0.100 1.00 0.00 N ATOM 850 CA PHE B 22 5.002 5.715 0.213 1.00 0.00 C ATOM 851 C PHE B 22 4.778 6.750 -0.895 1.00 0.00 C ATOM 852 O PHE B 22 4.058 7.738 -0.734 1.00 0.00 O ATOM 853 CB PHE B 22 4.748 6.326 1.585 1.00 0.00 C ATOM 854 CG PHE B 22 4.185 5.350 2.582 1.00 0.00 C ATOM 855 CD1 PHE B 22 4.631 4.031 2.613 1.00 0.00 C ATOM 856 CD2 PHE B 22 3.204 5.743 3.490 1.00 0.00 C ATOM 857 CE1 PHE B 22 4.114 3.130 3.524 1.00 0.00 C ATOM 858 CE2 PHE B 22 2.686 4.845 4.402 1.00 0.00 C ATOM 859 CZ PHE B 22 3.142 3.540 4.417 1.00 0.00 C ATOM 0 H PHE B 22 7.082 5.958 0.378 1.00 0.00 H new ATOM 0 HA PHE B 22 4.311 4.879 0.104 1.00 0.00 H new ATOM 0 HB2 PHE B 22 5.683 6.730 1.973 1.00 0.00 H new ATOM 0 HB3 PHE B 22 4.058 7.163 1.479 1.00 0.00 H new ATOM 0 HD1 PHE B 22 5.390 3.708 1.916 1.00 0.00 H new ATOM 0 HD2 PHE B 22 2.845 6.761 3.480 1.00 0.00 H new ATOM 0 HE1 PHE B 22 4.468 2.110 3.538 1.00 0.00 H new ATOM 0 HE2 PHE B 22 1.927 5.161 5.102 1.00 0.00 H new ATOM 0 HZ PHE B 22 2.737 2.837 5.130 1.00 0.00 H new ATOM 869 N GLU B 23 5.499 6.518 -1.992 1.00 0.00 N ATOM 870 CA GLU B 23 5.543 7.387 -3.149 1.00 0.00 C ATOM 871 C GLU B 23 5.751 6.655 -4.429 1.00 0.00 C ATOM 872 O GLU B 23 6.416 5.626 -4.460 1.00 0.00 O ATOM 873 CB GLU B 23 6.768 8.279 -3.002 1.00 0.00 C ATOM 874 CG GLU B 23 7.708 8.240 -4.213 1.00 0.00 C ATOM 875 CD GLU B 23 8.960 9.078 -4.028 1.00 0.00 C ATOM 876 OE1 GLU B 23 8.830 10.292 -3.759 1.00 0.00 O ATOM 877 OE2 GLU B 23 10.070 8.523 -4.158 1.00 0.00 O ATOM 0 H GLU B 23 6.085 5.690 -2.095 1.00 0.00 H new ATOM 0 HA GLU B 23 4.590 7.915 -3.187 1.00 0.00 H new ATOM 0 HB2 GLU B 23 6.441 9.306 -2.840 1.00 0.00 H new ATOM 0 HB3 GLU B 23 7.322 7.977 -2.113 1.00 0.00 H new ATOM 0 HG2 GLU B 23 7.996 7.207 -4.408 1.00 0.00 H new ATOM 0 HG3 GLU B 23 7.170 8.592 -5.093 1.00 0.00 H new ATOM 884 N ARG B 24 5.327 7.322 -5.493 1.00 0.00 N ATOM 885 CA ARG B 24 5.595 6.879 -6.825 1.00 0.00 C ATOM 886 C ARG B 24 6.992 7.394 -7.113 1.00 0.00 C ATOM 887 O ARG B 24 7.227 8.597 -7.244 1.00 0.00 O ATOM 888 CB ARG B 24 4.552 7.395 -7.782 1.00 0.00 C ATOM 889 CG ARG B 24 4.833 6.990 -9.189 1.00 0.00 C ATOM 890 CD ARG B 24 4.045 7.826 -10.175 1.00 0.00 C ATOM 891 NE ARG B 24 3.284 7.008 -11.115 1.00 0.00 N ATOM 892 CZ ARG B 24 2.020 6.616 -10.927 1.00 0.00 C ATOM 893 NH1 ARG B 24 1.354 6.971 -9.830 1.00 0.00 N ATOM 894 NH2 ARG B 24 1.417 5.868 -11.845 1.00 0.00 N ATOM 0 H ARG B 24 4.787 8.186 -5.441 1.00 0.00 H new ATOM 0 HA ARG B 24 5.550 5.796 -6.942 1.00 0.00 H new ATOM 0 HB2 ARG B 24 3.572 7.020 -7.486 1.00 0.00 H new ATOM 0 HB3 ARG B 24 4.510 8.482 -7.720 1.00 0.00 H new ATOM 0 HG2 ARG B 24 5.899 7.094 -9.393 1.00 0.00 H new ATOM 0 HG3 ARG B 24 4.584 5.937 -9.322 1.00 0.00 H new ATOM 0 HD2 ARG B 24 3.363 8.478 -9.630 1.00 0.00 H new ATOM 0 HD3 ARG B 24 4.728 8.470 -10.729 1.00 0.00 H new ATOM 0 HE ARG B 24 3.749 6.716 -11.974 1.00 0.00 H new ATOM 0 HH11 ARG B 24 1.808 7.548 -9.122 1.00 0.00 H new ATOM 0 HH12 ARG B 24 0.390 6.666 -9.698 1.00 0.00 H new ATOM 0 HH21 ARG B 24 1.919 5.595 -12.690 1.00 0.00 H new ATOM 0 HH22 ARG B 24 0.453 5.567 -11.705 1.00 0.00 H new ATOM 908 N PRO B 25 7.939 6.464 -7.117 1.00 0.00 N ATOM 909 CA PRO B 25 9.364 6.750 -7.274 1.00 0.00 C ATOM 910 C PRO B 25 9.733 7.555 -8.494 1.00 0.00 C ATOM 911 O PRO B 25 9.173 7.413 -9.583 1.00 0.00 O ATOM 912 CB PRO B 25 10.010 5.403 -7.309 1.00 0.00 C ATOM 913 CG PRO B 25 9.034 4.465 -6.707 1.00 0.00 C ATOM 914 CD PRO B 25 7.674 5.038 -6.921 1.00 0.00 C ATOM 0 HA PRO B 25 9.700 7.386 -6.455 1.00 0.00 H new ATOM 0 HB2 PRO B 25 10.251 5.112 -8.332 1.00 0.00 H new ATOM 0 HB3 PRO B 25 10.946 5.405 -6.750 1.00 0.00 H new ATOM 0 HG2 PRO B 25 9.113 3.481 -7.169 1.00 0.00 H new ATOM 0 HG3 PRO B 25 9.233 4.335 -5.643 1.00 0.00 H new ATOM 0 HD2 PRO B 25 7.183 4.597 -7.788 1.00 0.00 H new ATOM 0 HD3 PRO B 25 7.024 4.863 -6.064 1.00 0.00 H new ATOM 922 N SER B 26 10.728 8.382 -8.256 1.00 0.00 N ATOM 923 CA SER B 26 11.321 9.256 -9.240 1.00 0.00 C ATOM 924 C SER B 26 12.004 8.469 -10.294 1.00 0.00 C ATOM 925 O SER B 26 12.092 8.888 -11.447 1.00 0.00 O ATOM 926 CB SER B 26 12.336 10.118 -8.566 1.00 0.00 C ATOM 927 OG SER B 26 13.027 10.946 -9.487 1.00 0.00 O ATOM 0 H SER B 26 11.161 8.466 -7.336 1.00 0.00 H new ATOM 0 HA SER B 26 10.534 9.858 -9.695 1.00 0.00 H new ATOM 0 HB2 SER B 26 11.844 10.740 -7.818 1.00 0.00 H new ATOM 0 HB3 SER B 26 13.052 9.489 -8.037 1.00 0.00 H new ATOM 0 HG SER B 26 13.681 11.495 -9.006 1.00 0.00 H new ATOM 933 N ASP B 27 12.478 7.333 -9.839 1.00 0.00 N ATOM 934 CA ASP B 27 13.181 6.364 -10.648 1.00 0.00 C ATOM 935 C ASP B 27 14.700 6.554 -10.590 1.00 0.00 C ATOM 936 O ASP B 27 15.420 5.534 -10.583 1.00 0.00 O ATOM 937 CB ASP B 27 12.654 6.434 -12.059 1.00 0.00 C ATOM 938 CG ASP B 27 13.672 6.889 -13.096 1.00 0.00 C ATOM 939 OD1 ASP B 27 14.391 6.024 -13.638 1.00 0.00 O ATOM 940 OD2 ASP B 27 13.749 8.105 -13.370 1.00 0.00 O ATOM 941 OXT ASP B 27 15.155 7.719 -10.552 1.00 0.00 O ATOM 0 H ASP B 27 12.382 7.048 -8.864 1.00 0.00 H new ATOM 0 HA ASP B 27 12.997 5.367 -10.247 1.00 0.00 H new ATOM 0 HB2 ASP B 27 12.282 5.450 -12.343 1.00 0.00 H new ATOM 0 HB3 ASP B 27 11.803 7.115 -12.081 1.00 0.00 H new