USER MOD reduce.3.24.130724 H: found=0, std=0, add=470, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 468 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: B 14 ASN : amide:sc= -12.8! C(o=-19!,f=-32!) USER MOD Set 1.2: B 17 THR OG1 : rot 164:sc= -5.94! USER MOD Set 2.1: A 19 LYS NZ :NH3+ -111:sc= 1.29 (180deg=-0.484) USER MOD Set 2.2: A 21 GLN : amide:sc= 0.134 K(o=1.4,f=-8.6!) USER MOD Set 3.1: A 12 TYR OH : rot 15:sc= -0.781 USER MOD Set 3.2: B 8 LYS NZ :NH3+ -127:sc= 0.164 (180deg=-0.00318) USER MOD Set 4.1: A 10 CYS SG : rot -96:sc= -8.76! USER MOD Set 4.2: B 10 CYS SG : rot -110:sc= -9.33! USER MOD Single : A 1 LYS N :NH3+ -122:sc= 0.0348 (180deg=-0.508) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= -3.04 K(o=-3,f=-4.3!) USER MOD Single : A 17 THR OG1 : rot -150:sc= -5.04! USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : B 1 LYS N :NH3+ -115:sc= 0.0879 (180deg=0) USER MOD Single : B 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 12 TYR OH : rot 130:sc= -0.406 USER MOD Single : B 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 21 GLN :FLIP amide:sc= -3.86! C(o=-5.9!,f=-3.9!) USER MOD Single : B 26 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 6.132 5.729 -16.935 1.00 0.00 N ATOM 2 CA LYS A 1 5.676 4.800 -15.862 1.00 0.00 C ATOM 3 C LYS A 1 6.785 4.525 -14.851 1.00 0.00 C ATOM 4 O LYS A 1 7.910 5.008 -14.992 1.00 0.00 O ATOM 5 CB LYS A 1 5.222 3.476 -16.502 1.00 0.00 C ATOM 6 CG LYS A 1 4.018 3.588 -17.433 1.00 0.00 C ATOM 7 CD LYS A 1 3.999 2.453 -18.441 1.00 0.00 C ATOM 8 CE LYS A 1 3.528 2.920 -19.803 1.00 0.00 C ATOM 9 NZ LYS A 1 4.579 3.689 -20.529 1.00 0.00 N ATOM 0 H1 LYS A 1 5.516 6.567 -16.953 1.00 0.00 H new ATOM 0 H2 LYS A 1 7.112 6.023 -16.747 1.00 0.00 H new ATOM 0 H3 LYS A 1 6.086 5.246 -17.855 1.00 0.00 H new ATOM 0 HA LYS A 1 4.847 5.269 -15.331 1.00 0.00 H new ATOM 0 HB2 LYS A 1 6.057 3.056 -17.062 1.00 0.00 H new ATOM 0 HB3 LYS A 1 4.983 2.769 -15.707 1.00 0.00 H new ATOM 0 HG2 LYS A 1 3.099 3.574 -16.847 1.00 0.00 H new ATOM 0 HG3 LYS A 1 4.047 4.543 -17.957 1.00 0.00 H new ATOM 0 HD2 LYS A 1 4.999 2.027 -18.528 1.00 0.00 H new ATOM 0 HD3 LYS A 1 3.344 1.659 -18.082 1.00 0.00 H new ATOM 0 HE2 LYS A 1 3.235 2.056 -20.400 1.00 0.00 H new ATOM 0 HE3 LYS A 1 2.641 3.542 -19.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 4.213 3.988 -21.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 4.842 4.528 -19.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 5.417 3.088 -20.666 1.00 0.00 H new ATOM 25 N LEU A 2 6.443 3.747 -13.825 1.00 0.00 N ATOM 26 CA LEU A 2 7.372 3.388 -12.766 1.00 0.00 C ATOM 27 C LEU A 2 8.687 2.809 -13.256 1.00 0.00 C ATOM 28 O LEU A 2 8.755 2.118 -14.275 1.00 0.00 O ATOM 29 CB LEU A 2 6.758 2.325 -11.907 1.00 0.00 C ATOM 30 CG LEU A 2 5.736 2.774 -10.892 1.00 0.00 C ATOM 31 CD1 LEU A 2 5.209 1.549 -10.209 1.00 0.00 C ATOM 32 CD2 LEU A 2 6.348 3.709 -9.875 1.00 0.00 C ATOM 0 H LEU A 2 5.511 3.349 -13.709 1.00 0.00 H new ATOM 0 HA LEU A 2 7.574 4.320 -12.238 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.287 1.591 -12.561 1.00 0.00 H new ATOM 0 HB3 LEU A 2 7.560 1.812 -11.377 1.00 0.00 H new ATOM 0 HG LEU A 2 4.935 3.318 -11.392 1.00 0.00 H new ATOM 0 HD11 LEU A 2 4.465 1.838 -9.466 1.00 0.00 H new ATOM 0 HD12 LEU A 2 4.749 0.891 -10.946 1.00 0.00 H new ATOM 0 HD13 LEU A 2 6.029 1.026 -9.717 1.00 0.00 H new ATOM 0 HD21 LEU A 2 5.587 4.015 -9.157 1.00 0.00 H new ATOM 0 HD22 LEU A 2 7.156 3.198 -9.351 1.00 0.00 H new ATOM 0 HD23 LEU A 2 6.744 4.589 -10.382 1.00 0.00 H new ATOM 44 N PRO A 3 9.733 3.028 -12.452 1.00 0.00 N ATOM 45 CA PRO A 3 11.071 2.486 -12.678 1.00 0.00 C ATOM 46 C PRO A 3 11.072 0.994 -12.470 1.00 0.00 C ATOM 47 O PRO A 3 10.177 0.443 -11.829 1.00 0.00 O ATOM 48 CB PRO A 3 11.930 3.143 -11.617 1.00 0.00 C ATOM 49 CG PRO A 3 11.083 4.243 -11.088 1.00 0.00 C ATOM 50 CD PRO A 3 9.678 3.775 -11.203 1.00 0.00 C ATOM 0 HA PRO A 3 11.426 2.676 -13.691 1.00 0.00 H new ATOM 0 HB2 PRO A 3 12.202 2.437 -10.832 1.00 0.00 H new ATOM 0 HB3 PRO A 3 12.860 3.525 -12.038 1.00 0.00 H new ATOM 0 HG2 PRO A 3 11.336 4.465 -10.051 1.00 0.00 H new ATOM 0 HG3 PRO A 3 11.236 5.160 -11.657 1.00 0.00 H new ATOM 0 HD2 PRO A 3 9.382 3.149 -10.361 1.00 0.00 H new ATOM 0 HD3 PRO A 3 8.970 4.603 -11.249 1.00 0.00 H new ATOM 58 N PRO A 4 12.069 0.318 -13.011 1.00 0.00 N ATOM 59 CA PRO A 4 12.208 -1.115 -12.902 1.00 0.00 C ATOM 60 C PRO A 4 12.035 -1.651 -11.514 1.00 0.00 C ATOM 61 O PRO A 4 12.441 -1.045 -10.520 1.00 0.00 O ATOM 62 CB PRO A 4 13.577 -1.325 -13.425 1.00 0.00 C ATOM 63 CG PRO A 4 13.652 -0.316 -14.470 1.00 0.00 C ATOM 64 CD PRO A 4 13.164 0.874 -13.801 1.00 0.00 C ATOM 0 HA PRO A 4 11.431 -1.652 -13.445 1.00 0.00 H new ATOM 0 HB2 PRO A 4 14.336 -1.176 -12.657 1.00 0.00 H new ATOM 0 HB3 PRO A 4 13.715 -2.332 -13.818 1.00 0.00 H new ATOM 0 HG2 PRO A 4 14.671 -0.186 -14.835 1.00 0.00 H new ATOM 0 HG3 PRO A 4 13.036 -0.578 -15.330 1.00 0.00 H new ATOM 0 HD2 PRO A 4 13.928 1.340 -13.178 1.00 0.00 H new ATOM 0 HD3 PRO A 4 12.821 1.632 -14.505 1.00 0.00 H new ATOM 72 N GLY A 5 11.412 -2.807 -11.482 1.00 0.00 N ATOM 73 CA GLY A 5 11.141 -3.480 -10.247 1.00 0.00 C ATOM 74 C GLY A 5 10.075 -2.809 -9.377 1.00 0.00 C ATOM 75 O GLY A 5 9.592 -3.425 -8.430 1.00 0.00 O ATOM 0 H GLY A 5 11.083 -3.300 -12.312 1.00 0.00 H new ATOM 0 HA2 GLY A 5 10.824 -4.500 -10.466 1.00 0.00 H new ATOM 0 HA3 GLY A 5 12.067 -3.550 -9.676 1.00 0.00 H new ATOM 79 N TRP A 6 9.703 -1.551 -9.674 1.00 0.00 N ATOM 80 CA TRP A 6 8.708 -0.846 -8.873 1.00 0.00 C ATOM 81 C TRP A 6 7.290 -1.219 -9.255 1.00 0.00 C ATOM 82 O TRP A 6 6.974 -1.413 -10.431 1.00 0.00 O ATOM 83 CB TRP A 6 8.828 0.660 -9.056 1.00 0.00 C ATOM 84 CG TRP A 6 9.777 1.363 -8.174 1.00 0.00 C ATOM 85 CD1 TRP A 6 10.757 2.151 -8.601 1.00 0.00 C ATOM 86 CD2 TRP A 6 9.808 1.417 -6.766 1.00 0.00 C ATOM 87 NE1 TRP A 6 11.467 2.652 -7.564 1.00 0.00 N ATOM 88 CE2 TRP A 6 10.891 2.226 -6.408 1.00 0.00 C ATOM 89 CE3 TRP A 6 9.050 0.860 -5.780 1.00 0.00 C ATOM 90 CZ2 TRP A 6 11.206 2.482 -5.094 1.00 0.00 C ATOM 91 CZ3 TRP A 6 9.361 1.112 -4.485 1.00 0.00 C ATOM 92 CH2 TRP A 6 10.414 1.905 -4.148 1.00 0.00 C ATOM 0 H TRP A 6 10.077 -1.013 -10.456 1.00 0.00 H new ATOM 0 HA TRP A 6 8.904 -1.137 -7.841 1.00 0.00 H new ATOM 0 HB2 TRP A 6 9.116 0.855 -10.089 1.00 0.00 H new ATOM 0 HB3 TRP A 6 7.841 1.099 -8.912 1.00 0.00 H new ATOM 0 HD1 TRP A 6 10.961 2.364 -9.640 1.00 0.00 H new ATOM 0 HE1 TRP A 6 12.292 3.247 -7.637 1.00 0.00 H new ATOM 0 HE3 TRP A 6 8.212 0.226 -6.027 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 12.042 3.111 -4.825 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 8.759 0.673 -3.703 1.00 0.00 H new ATOM 0 HH2 TRP A 6 10.627 2.081 -3.104 1.00 0.00 H new ATOM 103 N GLU A 7 6.434 -1.256 -8.250 1.00 0.00 N ATOM 104 CA GLU A 7 5.023 -1.533 -8.446 1.00 0.00 C ATOM 105 C GLU A 7 4.224 -0.839 -7.353 1.00 0.00 C ATOM 106 O GLU A 7 4.473 -1.048 -6.164 1.00 0.00 O ATOM 107 CB GLU A 7 4.732 -3.042 -8.445 1.00 0.00 C ATOM 108 CG GLU A 7 5.850 -3.906 -9.019 1.00 0.00 C ATOM 109 CD GLU A 7 5.959 -5.252 -8.330 1.00 0.00 C ATOM 110 OE1 GLU A 7 5.243 -6.190 -8.741 1.00 0.00 O ATOM 111 OE2 GLU A 7 6.760 -5.369 -7.378 1.00 0.00 O ATOM 0 H GLU A 7 6.697 -1.095 -7.278 1.00 0.00 H new ATOM 0 HA GLU A 7 4.728 -1.150 -9.423 1.00 0.00 H new ATOM 0 HB2 GLU A 7 4.535 -3.360 -7.421 1.00 0.00 H new ATOM 0 HB3 GLU A 7 3.821 -3.223 -9.016 1.00 0.00 H new ATOM 0 HG2 GLU A 7 5.675 -4.060 -10.084 1.00 0.00 H new ATOM 0 HG3 GLU A 7 6.798 -3.376 -8.925 1.00 0.00 H new ATOM 118 N LYS A 8 3.273 -0.004 -7.759 1.00 0.00 N ATOM 119 CA LYS A 8 2.456 0.727 -6.805 1.00 0.00 C ATOM 120 C LYS A 8 1.447 -0.224 -6.152 1.00 0.00 C ATOM 121 O LYS A 8 0.728 -0.946 -6.846 1.00 0.00 O ATOM 122 CB LYS A 8 1.704 1.893 -7.504 1.00 0.00 C ATOM 123 CG LYS A 8 1.094 2.887 -6.521 1.00 0.00 C ATOM 124 CD LYS A 8 -0.235 3.428 -7.026 1.00 0.00 C ATOM 125 CE LYS A 8 -0.776 4.516 -6.112 1.00 0.00 C ATOM 126 NZ LYS A 8 -2.231 4.754 -6.328 1.00 0.00 N ATOM 0 H LYS A 8 3.052 0.181 -8.737 1.00 0.00 H new ATOM 0 HA LYS A 8 3.109 1.147 -6.040 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.395 2.420 -8.162 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.914 1.482 -8.133 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.947 2.402 -5.556 1.00 0.00 H new ATOM 0 HG3 LYS A 8 1.787 3.713 -6.361 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.108 3.826 -8.033 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.958 2.615 -7.094 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.605 4.235 -5.073 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.227 5.442 -6.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.559 5.503 -5.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.392 5.047 -7.313 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.758 3.878 -6.137 1.00 0.00 H new ATOM 140 N ARG A 9 1.406 -0.225 -4.821 1.00 0.00 N ATOM 141 CA ARG A 9 0.491 -1.095 -4.078 1.00 0.00 C ATOM 142 C ARG A 9 -0.355 -0.290 -3.095 1.00 0.00 C ATOM 143 O ARG A 9 0.103 0.720 -2.565 1.00 0.00 O ATOM 144 CB ARG A 9 1.285 -2.164 -3.321 1.00 0.00 C ATOM 145 CG ARG A 9 0.617 -3.529 -3.308 1.00 0.00 C ATOM 146 CD ARG A 9 1.642 -4.654 -3.278 1.00 0.00 C ATOM 147 NE ARG A 9 2.591 -4.568 -4.338 1.00 0.00 N ATOM 148 CZ ARG A 9 2.392 -5.062 -5.541 1.00 0.00 C ATOM 149 NH1 ARG A 9 1.193 -5.470 -5.949 1.00 0.00 N ATOM 150 NH2 ARG A 9 3.421 -5.132 -6.318 1.00 0.00 N ATOM 0 H ARG A 9 1.995 0.366 -4.234 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.177 -1.575 -4.794 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.273 -2.257 -3.772 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.434 -1.833 -2.293 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -0.035 -3.607 -2.438 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.014 -3.634 -4.190 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.168 -4.634 -2.324 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.125 -5.612 -3.337 1.00 0.00 H new ATOM 0 HE ARG A 9 3.476 -4.096 -4.153 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.391 -5.405 -5.322 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.076 -5.848 -6.889 1.00 0.00 H new ATOM 0 HH21 ARG A 9 4.332 -4.812 -5.988 1.00 0.00 H new ATOM 0 HH22 ARG A 9 3.323 -5.507 -7.262 1.00 0.00 H new ATOM 164 N CYS A 10 -1.587 -0.745 -2.849 1.00 0.00 N ATOM 165 CA CYS A 10 -2.483 -0.057 -1.915 1.00 0.00 C ATOM 166 C CYS A 10 -3.172 -1.041 -0.973 1.00 0.00 C ATOM 167 O CYS A 10 -4.118 -1.729 -1.361 1.00 0.00 O ATOM 168 CB CYS A 10 -3.537 0.768 -2.661 1.00 0.00 C ATOM 169 SG CYS A 10 -2.849 1.950 -3.865 1.00 0.00 S ATOM 0 H CYS A 10 -1.984 -1.580 -3.280 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.865 0.617 -1.322 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.212 0.088 -3.181 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.135 1.316 -1.933 1.00 0.00 H new ATOM 0 HG CYS A 10 -2.751 3.123 -3.314 1.00 0.00 H new ATOM 174 N PHE A 11 -2.698 -1.089 0.273 1.00 0.00 N ATOM 175 CA PHE A 11 -3.279 -1.973 1.278 1.00 0.00 C ATOM 176 C PHE A 11 -4.103 -1.177 2.289 1.00 0.00 C ATOM 177 O PHE A 11 -3.701 -0.090 2.711 1.00 0.00 O ATOM 178 CB PHE A 11 -2.188 -2.758 2.031 1.00 0.00 C ATOM 179 CG PHE A 11 -1.345 -1.907 2.944 1.00 0.00 C ATOM 180 CD1 PHE A 11 -1.784 -1.595 4.225 1.00 0.00 C ATOM 181 CD2 PHE A 11 -0.117 -1.424 2.527 1.00 0.00 C ATOM 182 CE1 PHE A 11 -1.011 -0.817 5.066 1.00 0.00 C ATOM 183 CE2 PHE A 11 0.658 -0.645 3.365 1.00 0.00 C ATOM 184 CZ PHE A 11 0.211 -0.342 4.635 1.00 0.00 C ATOM 0 H PHE A 11 -1.915 -0.527 0.607 1.00 0.00 H new ATOM 0 HA PHE A 11 -3.925 -2.676 0.752 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -2.660 -3.546 2.618 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -1.539 -3.247 1.305 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -2.739 -1.964 4.567 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.240 -1.659 1.535 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.363 -0.581 6.059 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.614 -0.273 3.026 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.817 0.266 5.291 1.00 0.00 H new ATOM 194 N TYR A 12 -5.229 -1.742 2.711 1.00 0.00 N ATOM 195 CA TYR A 12 -6.065 -1.107 3.714 1.00 0.00 C ATOM 196 C TYR A 12 -5.550 -1.510 5.083 1.00 0.00 C ATOM 197 O TYR A 12 -5.269 -2.689 5.304 1.00 0.00 O ATOM 198 CB TYR A 12 -7.535 -1.524 3.567 1.00 0.00 C ATOM 199 CG TYR A 12 -8.275 -0.593 2.638 1.00 0.00 C ATOM 200 CD1 TYR A 12 -8.877 0.563 3.107 1.00 0.00 C ATOM 201 CD2 TYR A 12 -8.343 -0.847 1.273 1.00 0.00 C ATOM 202 CE1 TYR A 12 -9.516 1.409 2.264 1.00 0.00 C ATOM 203 CE2 TYR A 12 -8.979 0.001 0.417 1.00 0.00 C ATOM 204 CZ TYR A 12 -9.574 1.140 0.913 1.00 0.00 C ATOM 205 OH TYR A 12 -10.224 2.010 0.066 1.00 0.00 O ATOM 0 H TYR A 12 -5.581 -2.638 2.372 1.00 0.00 H new ATOM 0 HA TYR A 12 -6.018 -0.026 3.586 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -7.590 -2.543 3.185 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -8.016 -1.524 4.545 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -8.836 0.793 4.161 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -7.879 -1.740 0.881 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -9.984 2.301 2.653 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -9.016 -0.218 -0.640 1.00 0.00 H new ATOM 0 HH TYR A 12 -10.375 2.862 0.525 1.00 0.00 H new ATOM 215 N PHE A 13 -5.431 -0.561 6.002 1.00 0.00 N ATOM 216 CA PHE A 13 -4.971 -0.893 7.347 1.00 0.00 C ATOM 217 C PHE A 13 -6.090 -0.675 8.313 1.00 0.00 C ATOM 218 O PHE A 13 -6.631 0.427 8.420 1.00 0.00 O ATOM 219 CB PHE A 13 -3.761 -0.082 7.782 1.00 0.00 C ATOM 220 CG PHE A 13 -3.031 -0.731 8.927 1.00 0.00 C ATOM 221 CD1 PHE A 13 -2.184 -1.790 8.682 1.00 0.00 C ATOM 222 CD2 PHE A 13 -3.178 -0.285 10.239 1.00 0.00 C ATOM 223 CE1 PHE A 13 -1.496 -2.397 9.704 1.00 0.00 C ATOM 224 CE2 PHE A 13 -2.488 -0.879 11.269 1.00 0.00 C ATOM 225 CZ PHE A 13 -1.642 -1.942 11.004 1.00 0.00 C ATOM 0 H PHE A 13 -5.641 0.425 5.848 1.00 0.00 H new ATOM 0 HA PHE A 13 -4.662 -1.938 7.334 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.081 0.036 6.938 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.081 0.918 8.076 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -2.059 -2.148 7.671 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.844 0.539 10.450 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -0.841 -3.229 9.494 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.605 -0.518 12.280 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.098 -2.415 11.808 1.00 0.00 H new ATOM 235 N ASN A 14 -6.438 -1.730 9.015 1.00 0.00 N ATOM 236 CA ASN A 14 -7.501 -1.654 9.967 1.00 0.00 C ATOM 237 C ASN A 14 -6.895 -1.487 11.336 1.00 0.00 C ATOM 238 O ASN A 14 -6.842 -2.438 12.092 1.00 0.00 O ATOM 239 CB ASN A 14 -8.381 -2.910 9.922 1.00 0.00 C ATOM 240 CG ASN A 14 -9.808 -2.643 10.370 1.00 0.00 C ATOM 241 OD1 ASN A 14 -10.148 -1.530 10.769 1.00 0.00 O ATOM 242 ND2 ASN A 14 -10.653 -3.667 10.309 1.00 0.00 N ATOM 0 H ASN A 14 -5.995 -2.646 8.938 1.00 0.00 H new ATOM 0 HA ASN A 14 -8.141 -0.804 9.729 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -8.391 -3.305 8.906 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -7.943 -3.679 10.558 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -11.623 -3.546 10.599 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -10.331 -4.574 9.972 1.00 0.00 H new ATOM 249 N ARG A 15 -6.390 -0.290 11.623 1.00 0.00 N ATOM 250 CA ARG A 15 -5.724 -0.014 12.894 1.00 0.00 C ATOM 251 C ARG A 15 -6.456 -0.618 14.105 1.00 0.00 C ATOM 252 O ARG A 15 -5.818 -0.858 15.133 1.00 0.00 O ATOM 253 CB ARG A 15 -5.436 1.485 13.062 1.00 0.00 C ATOM 254 CG ARG A 15 -5.641 2.015 14.473 1.00 0.00 C ATOM 255 CD ARG A 15 -4.808 3.266 14.727 1.00 0.00 C ATOM 256 NE ARG A 15 -3.388 2.954 14.895 1.00 0.00 N ATOM 257 CZ ARG A 15 -2.854 2.459 16.016 1.00 0.00 C ATOM 258 NH1 ARG A 15 -3.615 2.222 17.083 1.00 0.00 N ATOM 259 NH2 ARG A 15 -1.552 2.200 16.070 1.00 0.00 N ATOM 0 H ARG A 15 -6.430 0.508 10.989 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.762 -0.525 12.859 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -4.407 1.680 12.761 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -6.078 2.044 12.381 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -6.696 2.242 14.628 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -5.371 1.244 15.195 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -4.931 3.959 13.894 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -5.176 3.772 15.620 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.765 3.125 14.105 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -4.615 2.418 17.050 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -3.197 1.844 17.933 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.962 2.379 15.257 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -1.142 1.822 16.924 1.00 0.00 H new ATOM 273 N ILE A 16 -7.755 -0.953 13.985 1.00 0.00 N ATOM 274 CA ILE A 16 -8.442 -1.598 15.044 1.00 0.00 C ATOM 275 C ILE A 16 -7.831 -2.961 15.241 1.00 0.00 C ATOM 276 O ILE A 16 -7.405 -3.348 16.330 1.00 0.00 O ATOM 277 CB ILE A 16 -9.882 -1.773 14.682 1.00 0.00 C ATOM 278 CG1 ILE A 16 -10.623 -0.447 14.786 1.00 0.00 C ATOM 279 CG2 ILE A 16 -10.432 -2.812 15.599 1.00 0.00 C ATOM 280 CD1 ILE A 16 -9.818 0.746 15.274 1.00 0.00 C ATOM 0 H ILE A 16 -8.321 -0.775 13.155 1.00 0.00 H new ATOM 0 HA ILE A 16 -8.365 -0.999 15.951 1.00 0.00 H new ATOM 0 HB ILE A 16 -10.002 -2.098 13.649 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -11.029 -0.205 13.804 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -11.472 -0.583 15.457 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -11.486 -2.976 15.373 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -9.883 -3.744 15.464 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -10.330 -2.477 16.631 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -10.457 1.628 15.304 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -9.434 0.542 16.274 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -8.984 0.925 14.595 1.00 0.00 H new ATOM 292 N THR A 17 -7.768 -3.646 14.118 1.00 0.00 N ATOM 293 CA THR A 17 -7.191 -4.949 14.013 1.00 0.00 C ATOM 294 C THR A 17 -5.745 -4.827 13.610 1.00 0.00 C ATOM 295 O THR A 17 -5.086 -5.824 13.310 1.00 0.00 O ATOM 296 CB THR A 17 -8.003 -5.737 13.009 1.00 0.00 C ATOM 297 OG1 THR A 17 -7.710 -5.346 11.678 1.00 0.00 O ATOM 298 CG2 THR A 17 -9.465 -5.522 13.283 1.00 0.00 C ATOM 0 H THR A 17 -8.131 -3.291 13.233 1.00 0.00 H new ATOM 0 HA THR A 17 -7.213 -5.474 14.968 1.00 0.00 H new ATOM 0 HB THR A 17 -7.746 -6.791 13.113 1.00 0.00 H new ATOM 0 HG1 THR A 17 -8.503 -5.474 11.117 1.00 0.00 H new ATOM 0 HG21 THR A 17 -10.057 -6.087 12.563 1.00 0.00 H new ATOM 0 HG22 THR A 17 -9.700 -5.861 14.292 1.00 0.00 H new ATOM 0 HG23 THR A 17 -9.700 -4.461 13.193 1.00 0.00 H new ATOM 306 N GLY A 18 -5.300 -3.555 13.556 1.00 0.00 N ATOM 307 CA GLY A 18 -3.975 -3.196 13.096 1.00 0.00 C ATOM 308 C GLY A 18 -3.486 -4.173 12.060 1.00 0.00 C ATOM 309 O GLY A 18 -2.297 -4.481 11.978 1.00 0.00 O ATOM 0 H GLY A 18 -5.866 -2.754 13.836 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.991 -2.191 12.675 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.285 -3.178 13.939 1.00 0.00 H new ATOM 313 N LYS A 19 -4.445 -4.685 11.282 1.00 0.00 N ATOM 314 CA LYS A 19 -4.163 -5.651 10.260 1.00 0.00 C ATOM 315 C LYS A 19 -4.291 -5.021 8.888 1.00 0.00 C ATOM 316 O LYS A 19 -4.865 -3.942 8.737 1.00 0.00 O ATOM 317 CB LYS A 19 -5.059 -6.871 10.431 1.00 0.00 C ATOM 318 CG LYS A 19 -6.269 -6.851 9.543 1.00 0.00 C ATOM 319 CD LYS A 19 -6.686 -8.251 9.117 1.00 0.00 C ATOM 320 CE LYS A 19 -5.755 -8.815 8.052 1.00 0.00 C ATOM 321 NZ LYS A 19 -6.397 -8.848 6.709 1.00 0.00 N ATOM 0 H LYS A 19 -5.430 -4.431 11.357 1.00 0.00 H new ATOM 0 HA LYS A 19 -3.132 -5.993 10.356 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -4.479 -7.770 10.223 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -5.381 -6.933 11.470 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -7.095 -6.370 10.067 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -6.060 -6.250 8.658 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -6.688 -8.910 9.985 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -7.706 -8.226 8.733 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -4.849 -8.211 8.006 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -5.451 -9.823 8.333 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -6.568 -9.835 6.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -7.302 -8.336 6.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -5.770 -8.396 6.013 1.00 0.00 H new ATOM 335 N ARG A 20 -3.706 -5.674 7.903 1.00 0.00 N ATOM 336 CA ARG A 20 -3.707 -5.141 6.553 1.00 0.00 C ATOM 337 C ARG A 20 -4.363 -6.037 5.521 1.00 0.00 C ATOM 338 O ARG A 20 -4.293 -7.265 5.582 1.00 0.00 O ATOM 339 CB ARG A 20 -2.275 -4.828 6.123 1.00 0.00 C ATOM 340 CG ARG A 20 -1.450 -6.057 5.762 1.00 0.00 C ATOM 341 CD ARG A 20 -0.434 -6.386 6.847 1.00 0.00 C ATOM 342 NE ARG A 20 -0.948 -7.374 7.798 1.00 0.00 N ATOM 343 CZ ARG A 20 -0.941 -7.223 9.129 1.00 0.00 C ATOM 344 NH1 ARG A 20 -0.429 -6.130 9.692 1.00 0.00 N ATOM 345 NH2 ARG A 20 -1.451 -8.177 9.901 1.00 0.00 N ATOM 0 H ARG A 20 -3.227 -6.568 8.010 1.00 0.00 H new ATOM 0 HA ARG A 20 -4.314 -4.236 6.592 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -2.304 -4.158 5.264 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -1.774 -4.292 6.929 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -2.112 -6.910 5.612 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -0.933 -5.885 4.818 1.00 0.00 H new ATOM 0 HD2 ARG A 20 0.478 -6.766 6.387 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -0.165 -5.474 7.381 1.00 0.00 H new ATOM 0 HE ARG A 20 -1.339 -8.237 7.421 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -0.035 -5.393 9.108 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -0.431 -6.030 10.707 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -1.845 -9.018 9.479 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -1.449 -8.068 10.915 1.00 0.00 H new ATOM 359 N GLN A 21 -4.979 -5.369 4.556 1.00 0.00 N ATOM 360 CA GLN A 21 -5.649 -6.008 3.450 1.00 0.00 C ATOM 361 C GLN A 21 -5.170 -5.382 2.146 1.00 0.00 C ATOM 362 O GLN A 21 -4.656 -4.269 2.147 1.00 0.00 O ATOM 363 CB GLN A 21 -7.131 -5.746 3.535 1.00 0.00 C ATOM 364 CG GLN A 21 -7.719 -5.808 4.907 1.00 0.00 C ATOM 365 CD GLN A 21 -8.918 -6.709 5.010 1.00 0.00 C ATOM 366 OE1 GLN A 21 -8.864 -7.767 5.635 1.00 0.00 O ATOM 367 NE2 GLN A 21 -10.012 -6.299 4.400 1.00 0.00 N ATOM 0 H GLN A 21 -5.024 -4.350 4.526 1.00 0.00 H new ATOM 0 HA GLN A 21 -5.437 -7.077 3.484 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -7.332 -4.760 3.117 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -7.647 -6.471 2.905 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -6.956 -6.152 5.605 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -8.003 -4.802 5.217 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -10.012 -5.414 3.893 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -10.859 -6.867 4.435 1.00 0.00 H new ATOM 376 N PHE A 22 -5.426 -6.045 1.035 1.00 0.00 N ATOM 377 CA PHE A 22 -5.108 -5.485 -0.277 1.00 0.00 C ATOM 378 C PHE A 22 -6.440 -5.112 -0.938 1.00 0.00 C ATOM 379 O PHE A 22 -6.623 -5.223 -2.152 1.00 0.00 O ATOM 380 CB PHE A 22 -4.353 -6.504 -1.122 1.00 0.00 C ATOM 381 CG PHE A 22 -2.857 -6.402 -0.999 1.00 0.00 C ATOM 382 CD1 PHE A 22 -2.272 -5.946 0.172 1.00 0.00 C ATOM 383 CD2 PHE A 22 -2.033 -6.760 -2.053 1.00 0.00 C ATOM 384 CE1 PHE A 22 -0.908 -5.850 0.286 1.00 0.00 C ATOM 385 CE2 PHE A 22 -0.668 -6.664 -1.941 1.00 0.00 C ATOM 386 CZ PHE A 22 -0.108 -6.209 -0.772 1.00 0.00 C ATOM 0 H PHE A 22 -5.853 -6.971 1.008 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.467 -4.608 -0.182 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.665 -7.507 -0.831 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.632 -6.374 -2.168 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.898 -5.663 1.005 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.469 -7.119 -2.974 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.465 -5.494 1.204 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.036 -6.946 -2.770 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.966 -6.133 -0.684 1.00 0.00 H new ATOM 396 N GLU A 23 -7.383 -4.752 -0.068 1.00 0.00 N ATOM 397 CA GLU A 23 -8.751 -4.440 -0.422 1.00 0.00 C ATOM 398 C GLU A 23 -9.371 -3.415 0.463 1.00 0.00 C ATOM 399 O GLU A 23 -9.045 -3.325 1.640 1.00 0.00 O ATOM 400 CB GLU A 23 -9.574 -5.702 -0.201 1.00 0.00 C ATOM 401 CG GLU A 23 -10.786 -5.498 0.716 1.00 0.00 C ATOM 402 CD GLU A 23 -11.552 -6.780 0.986 1.00 0.00 C ATOM 403 OE1 GLU A 23 -12.022 -7.409 0.014 1.00 0.00 O ATOM 404 OE2 GLU A 23 -11.685 -7.154 2.170 1.00 0.00 O ATOM 0 H GLU A 23 -7.201 -4.669 0.932 1.00 0.00 H new ATOM 0 HA GLU A 23 -8.739 -4.069 -1.447 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -9.919 -6.073 -1.166 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -8.932 -6.473 0.226 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -10.450 -5.076 1.663 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -11.458 -4.769 0.263 1.00 0.00 H new ATOM 411 N ARG A 24 -10.397 -2.792 -0.096 1.00 0.00 N ATOM 412 CA ARG A 24 -11.243 -1.910 0.643 1.00 0.00 C ATOM 413 C ARG A 24 -12.245 -2.837 1.301 1.00 0.00 C ATOM 414 O ARG A 24 -13.095 -3.444 0.644 1.00 0.00 O ATOM 415 CB ARG A 24 -11.876 -0.886 -0.267 1.00 0.00 C ATOM 416 CG ARG A 24 -12.839 -0.007 0.457 1.00 0.00 C ATOM 417 CD ARG A 24 -13.804 0.663 -0.500 1.00 0.00 C ATOM 418 NE ARG A 24 -13.860 2.110 -0.315 1.00 0.00 N ATOM 419 CZ ARG A 24 -13.102 2.988 -0.979 1.00 0.00 C ATOM 420 NH1 ARG A 24 -12.224 2.576 -1.890 1.00 0.00 N ATOM 421 NH2 ARG A 24 -13.230 4.288 -0.735 1.00 0.00 N ATOM 0 H ARG A 24 -10.655 -2.894 -1.078 1.00 0.00 H new ATOM 0 HA ARG A 24 -10.714 -1.313 1.386 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -11.096 -0.273 -0.719 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -12.393 -1.395 -1.080 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -13.397 -0.597 1.184 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -12.292 0.753 1.015 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -13.506 0.442 -1.525 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -14.800 0.243 -0.360 1.00 0.00 H new ATOM 0 HE ARG A 24 -14.523 2.476 0.368 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -12.124 1.580 -2.088 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -11.651 3.256 -2.390 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -13.905 4.613 -0.043 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -12.653 4.961 -1.240 1.00 0.00 H new ATOM 435 N PRO A 25 -12.075 -3.013 2.607 1.00 0.00 N ATOM 436 CA PRO A 25 -12.868 -3.939 3.414 1.00 0.00 C ATOM 437 C PRO A 25 -14.356 -3.852 3.186 1.00 0.00 C ATOM 438 O PRO A 25 -14.917 -2.797 2.883 1.00 0.00 O ATOM 439 CB PRO A 25 -12.473 -3.624 4.825 1.00 0.00 C ATOM 440 CG PRO A 25 -11.137 -2.979 4.728 1.00 0.00 C ATOM 441 CD PRO A 25 -11.045 -2.328 3.389 1.00 0.00 C ATOM 0 HA PRO A 25 -12.660 -4.973 3.140 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -13.197 -2.959 5.296 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -12.429 -4.528 5.432 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -11.009 -2.242 5.521 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -10.345 -3.718 4.849 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -11.233 -1.256 3.450 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -10.056 -2.454 2.948 1.00 0.00 H new ATOM 449 N SER A 26 -14.963 -5.018 3.336 1.00 0.00 N ATOM 450 CA SER A 26 -16.383 -5.228 3.168 1.00 0.00 C ATOM 451 C SER A 26 -17.179 -4.175 3.838 1.00 0.00 C ATOM 452 O SER A 26 -18.204 -3.714 3.330 1.00 0.00 O ATOM 453 CB SER A 26 -16.740 -6.553 3.750 1.00 0.00 C ATOM 454 OG SER A 26 -16.071 -7.614 3.090 1.00 0.00 O ATOM 0 H SER A 26 -14.460 -5.869 3.586 1.00 0.00 H new ATOM 0 HA SER A 26 -16.611 -5.192 2.103 1.00 0.00 H new ATOM 0 HB2 SER A 26 -16.485 -6.565 4.810 1.00 0.00 H new ATOM 0 HB3 SER A 26 -17.817 -6.703 3.680 1.00 0.00 H new ATOM 0 HG SER A 26 -16.327 -8.467 3.499 1.00 0.00 H new ATOM 460 N ASP A 27 -16.653 -3.780 4.959 1.00 0.00 N ATOM 461 CA ASP A 27 -17.229 -2.729 5.745 1.00 0.00 C ATOM 462 C ASP A 27 -18.536 -3.139 6.439 1.00 0.00 C ATOM 463 O ASP A 27 -19.335 -3.885 5.832 1.00 0.00 O ATOM 464 CB ASP A 27 -17.408 -1.565 4.805 1.00 0.00 C ATOM 465 CG ASP A 27 -18.766 -0.888 4.890 1.00 0.00 C ATOM 466 OD1 ASP A 27 -18.932 0.001 5.752 1.00 0.00 O ATOM 467 OD2 ASP A 27 -19.660 -1.247 4.096 1.00 0.00 O ATOM 468 OXT ASP A 27 -18.747 -2.705 7.591 1.00 0.00 O ATOM 0 H ASP A 27 -15.804 -4.182 5.358 1.00 0.00 H new ATOM 0 HA ASP A 27 -16.574 -2.466 6.576 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -16.634 -0.826 5.011 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -17.253 -1.912 3.784 1.00 0.00 H new TER 473 ASP A 27 ATOM 474 N LYS B 1 -18.167 5.407 3.533 1.00 0.00 N ATOM 475 CA LYS B 1 -16.690 5.436 3.727 1.00 0.00 C ATOM 476 C LYS B 1 -16.199 4.195 4.475 1.00 0.00 C ATOM 477 O LYS B 1 -17.001 3.389 4.956 1.00 0.00 O ATOM 478 CB LYS B 1 -16.319 6.711 4.498 1.00 0.00 C ATOM 479 CG LYS B 1 -16.700 6.680 5.972 1.00 0.00 C ATOM 480 CD LYS B 1 -15.470 6.705 6.866 1.00 0.00 C ATOM 481 CE LYS B 1 -15.843 6.663 8.334 1.00 0.00 C ATOM 482 NZ LYS B 1 -15.442 7.906 9.051 1.00 0.00 N ATOM 0 H1 LYS B 1 -18.383 5.342 2.518 1.00 0.00 H new ATOM 0 H2 LYS B 1 -18.566 4.582 4.025 1.00 0.00 H new ATOM 0 H3 LYS B 1 -18.585 6.277 3.920 1.00 0.00 H new ATOM 0 HA LYS B 1 -16.204 5.436 2.751 1.00 0.00 H new ATOM 0 HB2 LYS B 1 -15.244 6.873 4.415 1.00 0.00 H new ATOM 0 HB3 LYS B 1 -16.807 7.563 4.026 1.00 0.00 H new ATOM 0 HG2 LYS B 1 -17.336 7.535 6.203 1.00 0.00 H new ATOM 0 HG3 LYS B 1 -17.284 5.783 6.179 1.00 0.00 H new ATOM 0 HD2 LYS B 1 -14.830 5.855 6.629 1.00 0.00 H new ATOM 0 HD3 LYS B 1 -14.891 7.606 6.663 1.00 0.00 H new ATOM 0 HE2 LYS B 1 -16.919 6.521 8.430 1.00 0.00 H new ATOM 0 HE3 LYS B 1 -15.365 5.804 8.804 1.00 0.00 H new ATOM 0 HZ1 LYS B 1 -15.716 7.834 10.052 1.00 0.00 H new ATOM 0 HZ2 LYS B 1 -14.412 8.029 8.983 1.00 0.00 H new ATOM 0 HZ3 LYS B 1 -15.918 8.724 8.620 1.00 0.00 H new ATOM 498 N LEU B 2 -14.876 4.046 4.562 1.00 0.00 N ATOM 499 CA LEU B 2 -14.258 2.916 5.236 1.00 0.00 C ATOM 500 C LEU B 2 -14.783 2.661 6.639 1.00 0.00 C ATOM 501 O LEU B 2 -15.148 3.581 7.375 1.00 0.00 O ATOM 502 CB LEU B 2 -12.788 3.167 5.389 1.00 0.00 C ATOM 503 CG LEU B 2 -11.924 2.932 4.173 1.00 0.00 C ATOM 504 CD1 LEU B 2 -10.521 3.328 4.524 1.00 0.00 C ATOM 505 CD2 LEU B 2 -11.956 1.483 3.747 1.00 0.00 C ATOM 0 H LEU B 2 -14.208 4.708 4.166 1.00 0.00 H new ATOM 0 HA LEU B 2 -14.491 2.053 4.612 1.00 0.00 H new ATOM 0 HB2 LEU B 2 -12.652 4.201 5.707 1.00 0.00 H new ATOM 0 HB3 LEU B 2 -12.418 2.534 6.195 1.00 0.00 H new ATOM 0 HG LEU B 2 -12.301 3.525 3.340 1.00 0.00 H new ATOM 0 HD11 LEU B 2 -9.872 3.169 3.663 1.00 0.00 H new ATOM 0 HD12 LEU B 2 -10.500 4.381 4.805 1.00 0.00 H new ATOM 0 HD13 LEU B 2 -10.170 2.722 5.360 1.00 0.00 H new ATOM 0 HD21 LEU B 2 -11.324 1.348 2.869 1.00 0.00 H new ATOM 0 HD22 LEU B 2 -11.588 0.857 4.559 1.00 0.00 H new ATOM 0 HD23 LEU B 2 -12.980 1.198 3.504 1.00 0.00 H new ATOM 517 N PRO B 3 -14.735 1.385 7.035 1.00 0.00 N ATOM 518 CA PRO B 3 -15.105 0.925 8.373 1.00 0.00 C ATOM 519 C PRO B 3 -14.117 1.426 9.392 1.00 0.00 C ATOM 520 O PRO B 3 -12.991 1.792 9.055 1.00 0.00 O ATOM 521 CB PRO B 3 -15.024 -0.587 8.294 1.00 0.00 C ATOM 522 CG PRO B 3 -14.943 -0.872 6.841 1.00 0.00 C ATOM 523 CD PRO B 3 -14.246 0.286 6.216 1.00 0.00 C ATOM 0 HA PRO B 3 -16.091 1.283 8.670 1.00 0.00 H new ATOM 0 HB2 PRO B 3 -14.150 -0.967 8.824 1.00 0.00 H new ATOM 0 HB3 PRO B 3 -15.899 -1.057 8.744 1.00 0.00 H new ATOM 0 HG2 PRO B 3 -14.397 -1.797 6.658 1.00 0.00 H new ATOM 0 HG3 PRO B 3 -15.938 -1.000 6.416 1.00 0.00 H new ATOM 0 HD2 PRO B 3 -13.161 0.188 6.264 1.00 0.00 H new ATOM 0 HD3 PRO B 3 -14.509 0.407 5.165 1.00 0.00 H new ATOM 531 N PRO B 4 -14.521 1.454 10.648 1.00 0.00 N ATOM 532 CA PRO B 4 -13.689 1.907 11.738 1.00 0.00 C ATOM 533 C PRO B 4 -12.314 1.318 11.741 1.00 0.00 C ATOM 534 O PRO B 4 -12.099 0.157 11.389 1.00 0.00 O ATOM 535 CB PRO B 4 -14.486 1.493 12.916 1.00 0.00 C ATOM 536 CG PRO B 4 -15.844 1.707 12.442 1.00 0.00 C ATOM 537 CD PRO B 4 -15.835 1.056 11.146 1.00 0.00 C ATOM 0 HA PRO B 4 -13.478 2.975 11.692 1.00 0.00 H new ATOM 0 HB2 PRO B 4 -14.306 0.453 13.187 1.00 0.00 H new ATOM 0 HB3 PRO B 4 -14.260 2.095 13.796 1.00 0.00 H new ATOM 0 HG2 PRO B 4 -16.581 1.265 13.112 1.00 0.00 H new ATOM 0 HG3 PRO B 4 -16.082 2.768 12.361 1.00 0.00 H new ATOM 0 HD2 PRO B 4 -15.936 -0.026 11.227 1.00 0.00 H new ATOM 0 HD3 PRO B 4 -16.643 1.404 10.503 1.00 0.00 H new ATOM 545 N GLY B 5 -11.390 2.160 12.142 1.00 0.00 N ATOM 546 CA GLY B 5 -10.011 1.784 12.203 1.00 0.00 C ATOM 547 C GLY B 5 -9.346 1.574 10.838 1.00 0.00 C ATOM 548 O GLY B 5 -8.128 1.419 10.780 1.00 0.00 O ATOM 0 H GLY B 5 -11.580 3.119 12.432 1.00 0.00 H new ATOM 0 HA2 GLY B 5 -9.462 2.554 12.745 1.00 0.00 H new ATOM 0 HA3 GLY B 5 -9.924 0.864 12.780 1.00 0.00 H new ATOM 552 N TRP B 6 -10.118 1.554 9.737 1.00 0.00 N ATOM 553 CA TRP B 6 -9.541 1.339 8.415 1.00 0.00 C ATOM 554 C TRP B 6 -9.043 2.622 7.788 1.00 0.00 C ATOM 555 O TRP B 6 -9.629 3.691 7.964 1.00 0.00 O ATOM 556 CB TRP B 6 -10.569 0.755 7.455 1.00 0.00 C ATOM 557 CG TRP B 6 -10.717 -0.708 7.470 1.00 0.00 C ATOM 558 CD1 TRP B 6 -11.867 -1.344 7.658 1.00 0.00 C ATOM 559 CD2 TRP B 6 -9.746 -1.702 7.242 1.00 0.00 C ATOM 560 NE1 TRP B 6 -11.694 -2.685 7.649 1.00 0.00 N ATOM 561 CE2 TRP B 6 -10.387 -2.942 7.385 1.00 0.00 C ATOM 562 CE3 TRP B 6 -8.402 -1.680 6.954 1.00 0.00 C ATOM 563 CZ2 TRP B 6 -9.708 -4.139 7.244 1.00 0.00 C ATOM 564 CZ3 TRP B 6 -7.734 -2.862 6.809 1.00 0.00 C ATOM 565 CH2 TRP B 6 -8.371 -4.064 6.956 1.00 0.00 C ATOM 0 H TRP B 6 -11.130 1.683 9.744 1.00 0.00 H new ATOM 0 HA TRP B 6 -8.709 0.652 8.570 1.00 0.00 H new ATOM 0 HB2 TRP B 6 -11.539 1.199 7.680 1.00 0.00 H new ATOM 0 HB3 TRP B 6 -10.305 1.062 6.443 1.00 0.00 H new ATOM 0 HD1 TRP B 6 -12.819 -0.853 7.800 1.00 0.00 H new ATOM 0 HE1 TRP B 6 -12.420 -3.383 7.812 1.00 0.00 H new ATOM 0 HE3 TRP B 6 -7.881 -0.740 6.844 1.00 0.00 H new ATOM 0 HZ2 TRP B 6 -10.209 -5.089 7.356 1.00 0.00 H new ATOM 0 HZ3 TRP B 6 -6.680 -2.848 6.573 1.00 0.00 H new ATOM 0 HH2 TRP B 6 -7.805 -4.977 6.842 1.00 0.00 H new ATOM 576 N GLU B 7 -7.997 2.477 6.999 1.00 0.00 N ATOM 577 CA GLU B 7 -7.426 3.584 6.255 1.00 0.00 C ATOM 578 C GLU B 7 -6.715 3.040 5.029 1.00 0.00 C ATOM 579 O GLU B 7 -5.847 2.172 5.139 1.00 0.00 O ATOM 580 CB GLU B 7 -6.458 4.412 7.113 1.00 0.00 C ATOM 581 CG GLU B 7 -7.144 5.387 8.062 1.00 0.00 C ATOM 582 CD GLU B 7 -7.952 6.447 7.334 1.00 0.00 C ATOM 583 OE1 GLU B 7 -7.348 7.252 6.594 1.00 0.00 O ATOM 584 OE2 GLU B 7 -9.189 6.473 7.506 1.00 0.00 O ATOM 0 H GLU B 7 -7.518 1.588 6.855 1.00 0.00 H new ATOM 0 HA GLU B 7 -8.234 4.251 5.953 1.00 0.00 H new ATOM 0 HB2 GLU B 7 -5.834 3.733 7.695 1.00 0.00 H new ATOM 0 HB3 GLU B 7 -5.793 4.970 6.454 1.00 0.00 H new ATOM 0 HG2 GLU B 7 -7.801 4.833 8.733 1.00 0.00 H new ATOM 0 HG3 GLU B 7 -6.391 5.873 8.683 1.00 0.00 H new ATOM 591 N LYS B 8 -7.097 3.538 3.859 1.00 0.00 N ATOM 592 CA LYS B 8 -6.499 3.080 2.620 1.00 0.00 C ATOM 593 C LYS B 8 -5.106 3.691 2.464 1.00 0.00 C ATOM 594 O LYS B 8 -4.961 4.913 2.380 1.00 0.00 O ATOM 595 CB LYS B 8 -7.379 3.468 1.403 1.00 0.00 C ATOM 596 CG LYS B 8 -7.003 2.719 0.128 1.00 0.00 C ATOM 597 CD LYS B 8 -7.614 3.367 -1.105 1.00 0.00 C ATOM 598 CE LYS B 8 -7.133 2.697 -2.384 1.00 0.00 C ATOM 599 NZ LYS B 8 -7.686 1.322 -2.541 1.00 0.00 N ATOM 0 H LYS B 8 -7.814 4.255 3.747 1.00 0.00 H new ATOM 0 HA LYS B 8 -6.422 1.993 2.656 1.00 0.00 H new ATOM 0 HB2 LYS B 8 -8.424 3.268 1.640 1.00 0.00 H new ATOM 0 HB3 LYS B 8 -7.292 4.540 1.226 1.00 0.00 H new ATOM 0 HG2 LYS B 8 -5.918 2.695 0.027 1.00 0.00 H new ATOM 0 HG3 LYS B 8 -7.340 1.685 0.201 1.00 0.00 H new ATOM 0 HD2 LYS B 8 -8.701 3.307 -1.048 1.00 0.00 H new ATOM 0 HD3 LYS B 8 -7.354 4.425 -1.128 1.00 0.00 H new ATOM 0 HE2 LYS B 8 -7.424 3.304 -3.242 1.00 0.00 H new ATOM 0 HE3 LYS B 8 -6.044 2.651 -2.381 1.00 0.00 H new ATOM 0 HZ1 LYS B 8 -6.908 0.651 -2.703 1.00 0.00 H new ATOM 0 HZ2 LYS B 8 -8.200 1.054 -1.678 1.00 0.00 H new ATOM 0 HZ3 LYS B 8 -8.336 1.300 -3.352 1.00 0.00 H new ATOM 613 N ARG B 9 -4.088 2.838 2.433 1.00 0.00 N ATOM 614 CA ARG B 9 -2.701 3.290 2.294 1.00 0.00 C ATOM 615 C ARG B 9 -2.050 2.677 1.058 1.00 0.00 C ATOM 616 O ARG B 9 -2.459 1.609 0.605 1.00 0.00 O ATOM 617 CB ARG B 9 -1.888 2.925 3.543 1.00 0.00 C ATOM 618 CG ARG B 9 -2.619 3.174 4.857 1.00 0.00 C ATOM 619 CD ARG B 9 -2.786 4.660 5.144 1.00 0.00 C ATOM 620 NE ARG B 9 -1.561 5.385 5.036 1.00 0.00 N ATOM 621 CZ ARG B 9 -1.355 6.361 4.172 1.00 0.00 C ATOM 622 NH1 ARG B 9 -2.198 6.615 3.171 1.00 0.00 N ATOM 623 NH2 ARG B 9 -0.287 7.071 4.333 1.00 0.00 N ATOM 0 H ARG B 9 -4.194 1.826 2.502 1.00 0.00 H new ATOM 0 HA ARG B 9 -2.713 4.374 2.181 1.00 0.00 H new ATOM 0 HB2 ARG B 9 -1.611 1.872 3.488 1.00 0.00 H new ATOM 0 HB3 ARG B 9 -0.962 3.499 3.541 1.00 0.00 H new ATOM 0 HG2 ARG B 9 -3.599 2.699 4.822 1.00 0.00 H new ATOM 0 HG3 ARG B 9 -2.067 2.707 5.673 1.00 0.00 H new ATOM 0 HD2 ARG B 9 -3.514 5.080 4.450 1.00 0.00 H new ATOM 0 HD3 ARG B 9 -3.192 4.788 6.148 1.00 0.00 H new ATOM 0 HE ARG B 9 -0.798 5.133 5.665 1.00 0.00 H new ATOM 0 HH11 ARG B 9 -3.036 6.046 3.053 1.00 0.00 H new ATOM 0 HH12 ARG B 9 -2.005 7.379 2.523 1.00 0.00 H new ATOM 0 HH21 ARG B 9 0.351 6.865 5.102 1.00 0.00 H new ATOM 0 HH22 ARG B 9 -0.082 7.837 3.692 1.00 0.00 H new ATOM 637 N CYS B 10 -1.033 3.353 0.513 1.00 0.00 N ATOM 638 CA CYS B 10 -0.341 2.848 -0.675 1.00 0.00 C ATOM 639 C CYS B 10 1.172 3.009 -0.573 1.00 0.00 C ATOM 640 O CYS B 10 1.677 4.082 -0.232 1.00 0.00 O ATOM 641 CB CYS B 10 -0.842 3.548 -1.946 1.00 0.00 C ATOM 642 SG CYS B 10 -2.656 3.674 -2.075 1.00 0.00 S ATOM 0 H CYS B 10 -0.675 4.239 0.870 1.00 0.00 H new ATOM 0 HA CYS B 10 -0.568 1.784 -0.734 1.00 0.00 H new ATOM 0 HB2 CYS B 10 -0.417 4.551 -1.985 1.00 0.00 H new ATOM 0 HB3 CYS B 10 -0.465 3.009 -2.815 1.00 0.00 H new ATOM 0 HG CYS B 10 -3.079 2.895 -3.026 1.00 0.00 H new ATOM 647 N PHE B 11 1.885 1.931 -0.902 1.00 0.00 N ATOM 648 CA PHE B 11 3.342 1.929 -0.888 1.00 0.00 C ATOM 649 C PHE B 11 3.881 1.357 -2.199 1.00 0.00 C ATOM 650 O PHE B 11 3.355 0.368 -2.716 1.00 0.00 O ATOM 651 CB PHE B 11 3.892 1.098 0.286 1.00 0.00 C ATOM 652 CG PHE B 11 3.706 -0.385 0.122 1.00 0.00 C ATOM 653 CD1 PHE B 11 4.653 -1.143 -0.567 1.00 0.00 C ATOM 654 CD2 PHE B 11 2.593 -1.027 0.657 1.00 0.00 C ATOM 655 CE1 PHE B 11 4.490 -2.515 -0.718 1.00 0.00 C ATOM 656 CE2 PHE B 11 2.424 -2.398 0.507 1.00 0.00 C ATOM 657 CZ PHE B 11 3.374 -3.143 -0.180 1.00 0.00 C ATOM 0 H PHE B 11 1.470 1.043 -1.183 1.00 0.00 H new ATOM 0 HA PHE B 11 3.670 2.962 -0.769 1.00 0.00 H new ATOM 0 HB2 PHE B 11 4.955 1.310 0.402 1.00 0.00 H new ATOM 0 HB3 PHE B 11 3.401 1.416 1.205 1.00 0.00 H new ATOM 0 HD1 PHE B 11 5.522 -0.659 -0.987 1.00 0.00 H new ATOM 0 HD2 PHE B 11 1.853 -0.453 1.195 1.00 0.00 H new ATOM 0 HE1 PHE B 11 5.230 -3.092 -1.253 1.00 0.00 H new ATOM 0 HE2 PHE B 11 1.555 -2.884 0.924 1.00 0.00 H new ATOM 0 HZ PHE B 11 3.245 -4.209 -0.296 1.00 0.00 H new ATOM 667 N TYR B 12 4.953 1.949 -2.706 1.00 0.00 N ATOM 668 CA TYR B 12 5.590 1.463 -3.914 1.00 0.00 C ATOM 669 C TYR B 12 6.584 0.389 -3.517 1.00 0.00 C ATOM 670 O TYR B 12 7.269 0.535 -2.501 1.00 0.00 O ATOM 671 CB TYR B 12 6.307 2.594 -4.660 1.00 0.00 C ATOM 672 CG TYR B 12 5.386 3.284 -5.637 1.00 0.00 C ATOM 673 CD1 TYR B 12 5.230 2.813 -6.938 1.00 0.00 C ATOM 674 CD2 TYR B 12 4.638 4.402 -5.255 1.00 0.00 C ATOM 675 CE1 TYR B 12 4.382 3.429 -7.809 1.00 0.00 C ATOM 676 CE2 TYR B 12 3.783 5.026 -6.120 1.00 0.00 C ATOM 677 CZ TYR B 12 3.650 4.540 -7.411 1.00 0.00 C ATOM 678 OH TYR B 12 2.797 5.154 -8.297 1.00 0.00 O ATOM 0 H TYR B 12 5.399 2.769 -2.295 1.00 0.00 H new ATOM 0 HA TYR B 12 4.834 1.059 -4.587 1.00 0.00 H new ATOM 0 HB2 TYR B 12 6.688 3.321 -3.942 1.00 0.00 H new ATOM 0 HB3 TYR B 12 7.168 2.191 -5.193 1.00 0.00 H new ATOM 0 HD1 TYR B 12 5.789 1.947 -7.261 1.00 0.00 H new ATOM 0 HD2 TYR B 12 4.739 4.783 -4.249 1.00 0.00 H new ATOM 0 HE1 TYR B 12 4.279 3.051 -8.815 1.00 0.00 H new ATOM 0 HE2 TYR B 12 3.217 5.889 -5.801 1.00 0.00 H new ATOM 0 HH TYR B 12 1.919 5.272 -7.878 1.00 0.00 H new ATOM 688 N PHE B 13 6.674 -0.679 -4.293 1.00 0.00 N ATOM 689 CA PHE B 13 7.622 -1.744 -3.982 1.00 0.00 C ATOM 690 C PHE B 13 8.554 -1.950 -5.136 1.00 0.00 C ATOM 691 O PHE B 13 8.130 -2.331 -6.229 1.00 0.00 O ATOM 692 CB PHE B 13 6.923 -3.056 -3.678 1.00 0.00 C ATOM 693 CG PHE B 13 7.807 -4.016 -2.936 1.00 0.00 C ATOM 694 CD1 PHE B 13 7.923 -3.914 -1.562 1.00 0.00 C ATOM 695 CD2 PHE B 13 8.497 -5.037 -3.597 1.00 0.00 C ATOM 696 CE1 PHE B 13 8.710 -4.797 -0.849 1.00 0.00 C ATOM 697 CE2 PHE B 13 9.277 -5.934 -2.896 1.00 0.00 C ATOM 698 CZ PHE B 13 9.388 -5.817 -1.514 1.00 0.00 C ATOM 0 H PHE B 13 6.113 -0.834 -5.131 1.00 0.00 H new ATOM 0 HA PHE B 13 8.175 -1.435 -3.095 1.00 0.00 H new ATOM 0 HB2 PHE B 13 6.028 -2.860 -3.088 1.00 0.00 H new ATOM 0 HB3 PHE B 13 6.595 -3.515 -4.611 1.00 0.00 H new ATOM 0 HD1 PHE B 13 7.391 -3.133 -1.039 1.00 0.00 H new ATOM 0 HD2 PHE B 13 8.418 -5.125 -4.671 1.00 0.00 H new ATOM 0 HE1 PHE B 13 8.800 -4.697 0.223 1.00 0.00 H new ATOM 0 HE2 PHE B 13 9.799 -6.723 -3.418 1.00 0.00 H new ATOM 0 HZ PHE B 13 9.998 -6.514 -0.958 1.00 0.00 H new ATOM 708 N ASN B 14 9.828 -1.726 -4.889 1.00 0.00 N ATOM 709 CA ASN B 14 10.803 -1.916 -5.913 1.00 0.00 C ATOM 710 C ASN B 14 11.380 -3.295 -5.758 1.00 0.00 C ATOM 711 O ASN B 14 12.426 -3.444 -5.153 1.00 0.00 O ATOM 712 CB ASN B 14 11.939 -0.886 -5.876 1.00 0.00 C ATOM 713 CG ASN B 14 12.352 -0.425 -4.497 1.00 0.00 C ATOM 714 OD1 ASN B 14 11.966 -1.007 -3.500 1.00 0.00 O ATOM 715 ND2 ASN B 14 13.175 0.625 -4.443 1.00 0.00 N ATOM 0 H ASN B 14 10.199 -1.415 -3.991 1.00 0.00 H new ATOM 0 HA ASN B 14 10.302 -1.788 -6.873 1.00 0.00 H new ATOM 0 HB2 ASN B 14 12.810 -1.313 -6.374 1.00 0.00 H new ATOM 0 HB3 ASN B 14 11.635 -0.015 -6.456 1.00 0.00 H new ATOM 0 HD21 ASN B 14 13.505 0.969 -3.541 1.00 0.00 H new ATOM 0 HD22 ASN B 14 13.474 1.083 -5.304 1.00 0.00 H new ATOM 722 N ARG B 15 10.680 -4.302 -6.266 1.00 0.00 N ATOM 723 CA ARG B 15 11.127 -5.682 -6.136 1.00 0.00 C ATOM 724 C ARG B 15 12.612 -5.856 -6.497 1.00 0.00 C ATOM 725 O ARG B 15 13.222 -6.848 -6.090 1.00 0.00 O ATOM 726 CB ARG B 15 10.209 -6.636 -6.910 1.00 0.00 C ATOM 727 CG ARG B 15 10.908 -7.859 -7.478 1.00 0.00 C ATOM 728 CD ARG B 15 9.937 -9.017 -7.675 1.00 0.00 C ATOM 729 NE ARG B 15 9.477 -9.570 -6.400 1.00 0.00 N ATOM 730 CZ ARG B 15 10.204 -10.383 -5.627 1.00 0.00 C ATOM 731 NH1 ARG B 15 11.428 -10.754 -5.995 1.00 0.00 N ATOM 732 NH2 ARG B 15 9.702 -10.828 -4.480 1.00 0.00 N ATOM 0 H ARG B 15 9.801 -4.188 -6.771 1.00 0.00 H new ATOM 0 HA ARG B 15 11.051 -5.952 -5.083 1.00 0.00 H new ATOM 0 HB2 ARG B 15 9.408 -6.965 -6.249 1.00 0.00 H new ATOM 0 HB3 ARG B 15 9.742 -6.087 -7.728 1.00 0.00 H new ATOM 0 HG2 ARG B 15 11.371 -7.605 -8.432 1.00 0.00 H new ATOM 0 HG3 ARG B 15 11.710 -8.166 -6.806 1.00 0.00 H new ATOM 0 HD2 ARG B 15 9.078 -8.676 -8.253 1.00 0.00 H new ATOM 0 HD3 ARG B 15 10.421 -9.801 -8.257 1.00 0.00 H new ATOM 0 HE ARG B 15 8.541 -9.319 -6.081 1.00 0.00 H new ATOM 0 HH11 ARG B 15 11.820 -10.418 -6.875 1.00 0.00 H new ATOM 0 HH12 ARG B 15 11.974 -11.375 -5.398 1.00 0.00 H new ATOM 0 HH21 ARG B 15 8.764 -10.549 -4.191 1.00 0.00 H new ATOM 0 HH22 ARG B 15 10.254 -11.448 -3.888 1.00 0.00 H new ATOM 746 N ILE B 16 13.235 -4.869 -7.176 1.00 0.00 N ATOM 747 CA ILE B 16 14.623 -4.933 -7.456 1.00 0.00 C ATOM 748 C ILE B 16 15.373 -4.851 -6.154 1.00 0.00 C ATOM 749 O ILE B 16 16.183 -5.710 -5.803 1.00 0.00 O ATOM 750 CB ILE B 16 15.024 -3.773 -8.309 1.00 0.00 C ATOM 751 CG1 ILE B 16 14.542 -3.972 -9.739 1.00 0.00 C ATOM 752 CG2 ILE B 16 16.509 -3.667 -8.212 1.00 0.00 C ATOM 753 CD1 ILE B 16 13.845 -5.287 -10.045 1.00 0.00 C ATOM 0 H ILE B 16 12.769 -4.032 -7.526 1.00 0.00 H new ATOM 0 HA ILE B 16 14.849 -5.863 -7.978 1.00 0.00 H new ATOM 0 HB ILE B 16 14.567 -2.843 -7.971 1.00 0.00 H new ATOM 0 HG12 ILE B 16 13.859 -3.159 -9.984 1.00 0.00 H new ATOM 0 HG13 ILE B 16 15.401 -3.879 -10.404 1.00 0.00 H new ATOM 0 HG21 ILE B 16 16.855 -2.831 -8.820 1.00 0.00 H new ATOM 0 HG22 ILE B 16 16.795 -3.503 -7.173 1.00 0.00 H new ATOM 0 HG23 ILE B 16 16.964 -4.590 -8.572 1.00 0.00 H new ATOM 0 HD11 ILE B 16 13.550 -5.307 -11.094 1.00 0.00 H new ATOM 0 HD12 ILE B 16 14.525 -6.115 -9.843 1.00 0.00 H new ATOM 0 HD13 ILE B 16 12.959 -5.384 -9.417 1.00 0.00 H new ATOM 765 N THR B 17 15.019 -3.807 -5.428 1.00 0.00 N ATOM 766 CA THR B 17 15.547 -3.548 -4.125 1.00 0.00 C ATOM 767 C THR B 17 14.582 -4.081 -3.098 1.00 0.00 C ATOM 768 O THR B 17 14.688 -3.776 -1.909 1.00 0.00 O ATOM 769 CB THR B 17 15.796 -2.060 -3.977 1.00 0.00 C ATOM 770 OG1 THR B 17 14.653 -1.390 -3.485 1.00 0.00 O ATOM 771 CG2 THR B 17 16.207 -1.469 -5.302 1.00 0.00 C ATOM 0 H THR B 17 14.344 -3.110 -5.743 1.00 0.00 H new ATOM 0 HA THR B 17 16.502 -4.052 -3.976 1.00 0.00 H new ATOM 0 HB THR B 17 16.601 -1.927 -3.255 1.00 0.00 H new ATOM 0 HG1 THR B 17 14.909 -0.502 -3.160 1.00 0.00 H new ATOM 0 HG21 THR B 17 16.383 -0.400 -5.184 1.00 0.00 H new ATOM 0 HG22 THR B 17 17.121 -1.952 -5.648 1.00 0.00 H new ATOM 0 HG23 THR B 17 15.414 -1.628 -6.033 1.00 0.00 H new ATOM 779 N GLY B 18 13.607 -4.847 -3.623 1.00 0.00 N ATOM 780 CA GLY B 18 12.518 -5.397 -2.851 1.00 0.00 C ATOM 781 C GLY B 18 12.203 -4.546 -1.653 1.00 0.00 C ATOM 782 O GLY B 18 11.878 -5.058 -0.581 1.00 0.00 O ATOM 0 H GLY B 18 13.569 -5.095 -4.612 1.00 0.00 H new ATOM 0 HA2 GLY B 18 11.632 -5.482 -3.480 1.00 0.00 H new ATOM 0 HA3 GLY B 18 12.775 -6.405 -2.525 1.00 0.00 H new ATOM 786 N LYS B 19 12.333 -3.227 -1.832 1.00 0.00 N ATOM 787 CA LYS B 19 12.084 -2.308 -0.748 1.00 0.00 C ATOM 788 C LYS B 19 10.790 -1.539 -0.964 1.00 0.00 C ATOM 789 O LYS B 19 10.173 -1.614 -2.027 1.00 0.00 O ATOM 790 CB LYS B 19 13.293 -1.401 -0.542 1.00 0.00 C ATOM 791 CG LYS B 19 13.193 -0.098 -1.277 1.00 0.00 C ATOM 792 CD LYS B 19 13.864 1.039 -0.521 1.00 0.00 C ATOM 793 CE LYS B 19 12.879 1.767 0.380 1.00 0.00 C ATOM 794 NZ LYS B 19 13.504 2.934 1.062 1.00 0.00 N ATOM 0 H LYS B 19 12.607 -2.789 -2.711 1.00 0.00 H new ATOM 0 HA LYS B 19 11.945 -2.872 0.175 1.00 0.00 H new ATOM 0 HB2 LYS B 19 13.410 -1.201 0.523 1.00 0.00 H new ATOM 0 HB3 LYS B 19 14.191 -1.926 -0.868 1.00 0.00 H new ATOM 0 HG2 LYS B 19 13.653 -0.201 -2.260 1.00 0.00 H new ATOM 0 HG3 LYS B 19 12.143 0.146 -1.440 1.00 0.00 H new ATOM 0 HD2 LYS B 19 14.684 0.644 0.079 1.00 0.00 H new ATOM 0 HD3 LYS B 19 14.298 1.743 -1.231 1.00 0.00 H new ATOM 0 HE2 LYS B 19 12.029 2.106 -0.212 1.00 0.00 H new ATOM 0 HE3 LYS B 19 12.492 1.075 1.128 1.00 0.00 H new ATOM 0 HZ1 LYS B 19 12.798 3.402 1.666 1.00 0.00 H new ATOM 0 HZ2 LYS B 19 14.300 2.609 1.647 1.00 0.00 H new ATOM 0 HZ3 LYS B 19 13.851 3.608 0.350 1.00 0.00 H new ATOM 808 N ARG B 20 10.342 -0.858 0.073 1.00 0.00 N ATOM 809 CA ARG B 20 9.088 -0.136 0.000 1.00 0.00 C ATOM 810 C ARG B 20 9.175 1.315 0.421 1.00 0.00 C ATOM 811 O ARG B 20 9.926 1.688 1.325 1.00 0.00 O ATOM 812 CB ARG B 20 8.051 -0.838 0.862 1.00 0.00 C ATOM 813 CG ARG B 20 8.256 -0.643 2.359 1.00 0.00 C ATOM 814 CD ARG B 20 8.293 -1.974 3.095 1.00 0.00 C ATOM 815 NE ARG B 20 7.274 -2.051 4.144 1.00 0.00 N ATOM 816 CZ ARG B 20 6.481 -3.108 4.352 1.00 0.00 C ATOM 817 NH1 ARG B 20 6.579 -4.196 3.590 1.00 0.00 N ATOM 818 NH2 ARG B 20 5.586 -3.077 5.334 1.00 0.00 N ATOM 0 H ARG B 20 10.824 -0.790 0.969 1.00 0.00 H new ATOM 0 HA ARG B 20 8.805 -0.134 -1.053 1.00 0.00 H new ATOM 0 HB2 ARG B 20 7.060 -0.473 0.591 1.00 0.00 H new ATOM 0 HB3 ARG B 20 8.070 -1.905 0.639 1.00 0.00 H new ATOM 0 HG2 ARG B 20 9.187 -0.104 2.533 1.00 0.00 H new ATOM 0 HG3 ARG B 20 7.452 -0.026 2.760 1.00 0.00 H new ATOM 0 HD2 ARG B 20 8.142 -2.786 2.383 1.00 0.00 H new ATOM 0 HD3 ARG B 20 9.279 -2.116 3.537 1.00 0.00 H new ATOM 0 HE ARG B 20 7.161 -1.244 4.758 1.00 0.00 H new ATOM 0 HH11 ARG B 20 7.265 -4.231 2.836 1.00 0.00 H new ATOM 0 HH12 ARG B 20 5.968 -4.995 3.760 1.00 0.00 H new ATOM 0 HH21 ARG B 20 5.506 -2.250 5.925 1.00 0.00 H new ATOM 0 HH22 ARG B 20 4.979 -3.881 5.496 1.00 0.00 H new ATOM 832 N GLN B 21 8.343 2.111 -0.233 1.00 0.00 N ATOM 833 CA GLN B 21 8.226 3.521 0.049 1.00 0.00 C ATOM 834 C GLN B 21 6.797 3.952 -0.213 1.00 0.00 C ATOM 835 O GLN B 21 6.161 3.429 -1.120 1.00 0.00 O ATOM 836 CB GLN B 21 9.144 4.348 -0.821 1.00 0.00 C ATOM 837 CG GLN B 21 9.821 3.573 -1.906 1.00 0.00 C ATOM 838 CD GLN B 21 10.850 4.382 -2.653 1.00 0.00 C ATOM 839 OE1 GLN B 21 10.403 5.192 -3.594 1.00 0.00 O flip ATOM 840 NE2 GLN B 21 12.047 4.280 -2.384 1.00 0.00 N flip ATOM 0 H GLN B 21 7.728 1.787 -0.979 1.00 0.00 H new ATOM 0 HA GLN B 21 8.507 3.682 1.090 1.00 0.00 H new ATOM 0 HB2 GLN B 21 8.568 5.156 -1.272 1.00 0.00 H new ATOM 0 HB3 GLN B 21 9.904 4.811 -0.191 1.00 0.00 H new ATOM 0 HG2 GLN B 21 10.301 2.696 -1.473 1.00 0.00 H new ATOM 0 HG3 GLN B 21 9.071 3.211 -2.609 1.00 0.00 H new ATOM 0 HE21 GLN B 21 12.352 3.642 -1.649 1.00 0.00 H new ATOM 0 HE22 GLN B 21 12.734 4.834 -2.896 1.00 0.00 H new ATOM 849 N PHE B 22 6.299 4.927 0.523 1.00 0.00 N ATOM 850 CA PHE B 22 4.940 5.419 0.272 1.00 0.00 C ATOM 851 C PHE B 22 4.999 6.492 -0.818 1.00 0.00 C ATOM 852 O PHE B 22 4.366 7.546 -0.717 1.00 0.00 O ATOM 853 CB PHE B 22 4.323 5.999 1.540 1.00 0.00 C ATOM 854 CG PHE B 22 3.583 4.989 2.374 1.00 0.00 C ATOM 855 CD1 PHE B 22 4.084 3.699 2.543 1.00 0.00 C ATOM 856 CD2 PHE B 22 2.381 5.321 2.995 1.00 0.00 C ATOM 857 CE1 PHE B 22 3.405 2.770 3.307 1.00 0.00 C ATOM 858 CE2 PHE B 22 1.700 4.393 3.759 1.00 0.00 C ATOM 859 CZ PHE B 22 2.214 3.120 3.914 1.00 0.00 C ATOM 0 H PHE B 22 6.794 5.391 1.285 1.00 0.00 H new ATOM 0 HA PHE B 22 4.315 4.587 -0.052 1.00 0.00 H new ATOM 0 HB2 PHE B 22 5.112 6.447 2.144 1.00 0.00 H new ATOM 0 HB3 PHE B 22 3.638 6.801 1.265 1.00 0.00 H new ATOM 0 HD1 PHE B 22 5.015 3.423 2.070 1.00 0.00 H new ATOM 0 HD2 PHE B 22 1.977 6.316 2.878 1.00 0.00 H new ATOM 0 HE1 PHE B 22 3.803 1.774 3.430 1.00 0.00 H new ATOM 0 HE2 PHE B 22 0.768 4.662 4.234 1.00 0.00 H new ATOM 0 HZ PHE B 22 1.682 2.395 4.512 1.00 0.00 H new ATOM 869 N GLU B 23 5.826 6.229 -1.827 1.00 0.00 N ATOM 870 CA GLU B 23 6.065 7.159 -2.908 1.00 0.00 C ATOM 871 C GLU B 23 6.192 6.526 -4.246 1.00 0.00 C ATOM 872 O GLU B 23 6.784 5.460 -4.390 1.00 0.00 O ATOM 873 CB GLU B 23 7.398 7.849 -2.665 1.00 0.00 C ATOM 874 CG GLU B 23 8.326 7.813 -3.879 1.00 0.00 C ATOM 875 CD GLU B 23 9.661 8.494 -3.639 1.00 0.00 C ATOM 876 OE1 GLU B 23 10.365 8.107 -2.682 1.00 0.00 O ATOM 877 OE2 GLU B 23 10.004 9.412 -4.413 1.00 0.00 O ATOM 0 H GLU B 23 6.348 5.357 -1.911 1.00 0.00 H new ATOM 0 HA GLU B 23 5.202 7.825 -2.915 1.00 0.00 H new ATOM 0 HB2 GLU B 23 7.217 8.887 -2.385 1.00 0.00 H new ATOM 0 HB3 GLU B 23 7.897 7.374 -1.820 1.00 0.00 H new ATOM 0 HG2 GLU B 23 8.502 6.775 -4.162 1.00 0.00 H new ATOM 0 HG3 GLU B 23 7.828 8.293 -4.722 1.00 0.00 H new ATOM 884 N ARG B 24 5.797 7.316 -5.231 1.00 0.00 N ATOM 885 CA ARG B 24 6.006 6.975 -6.597 1.00 0.00 C ATOM 886 C ARG B 24 7.411 7.456 -6.882 1.00 0.00 C ATOM 887 O ARG B 24 7.696 8.656 -6.897 1.00 0.00 O ATOM 888 CB ARG B 24 4.968 7.600 -7.486 1.00 0.00 C ATOM 889 CG ARG B 24 5.209 7.264 -8.918 1.00 0.00 C ATOM 890 CD ARG B 24 4.372 8.125 -9.840 1.00 0.00 C ATOM 891 NE ARG B 24 3.593 7.335 -10.790 1.00 0.00 N ATOM 892 CZ ARG B 24 2.312 6.992 -10.620 1.00 0.00 C ATOM 893 NH1 ARG B 24 1.646 7.365 -9.529 1.00 0.00 N ATOM 894 NH2 ARG B 24 1.692 6.275 -11.551 1.00 0.00 N ATOM 0 H ARG B 24 5.324 8.208 -5.089 1.00 0.00 H new ATOM 0 HA ARG B 24 5.906 5.908 -6.794 1.00 0.00 H new ATOM 0 HB2 ARG B 24 3.977 7.254 -7.191 1.00 0.00 H new ATOM 0 HB3 ARG B 24 4.980 8.682 -7.357 1.00 0.00 H new ATOM 0 HG2 ARG B 24 6.265 7.399 -9.152 1.00 0.00 H new ATOM 0 HG3 ARG B 24 4.977 6.213 -9.090 1.00 0.00 H new ATOM 0 HD2 ARG B 24 3.697 8.740 -9.244 1.00 0.00 H new ATOM 0 HD3 ARG B 24 5.024 8.806 -10.387 1.00 0.00 H new ATOM 0 HE ARG B 24 4.059 7.023 -11.642 1.00 0.00 H new ATOM 0 HH11 ARG B 24 2.113 7.919 -8.811 1.00 0.00 H new ATOM 0 HH12 ARG B 24 0.669 7.097 -9.411 1.00 0.00 H new ATOM 0 HH21 ARG B 24 2.193 5.988 -12.392 1.00 0.00 H new ATOM 0 HH22 ARG B 24 0.715 6.011 -11.425 1.00 0.00 H new ATOM 908 N PRO B 25 8.313 6.497 -7.012 1.00 0.00 N ATOM 909 CA PRO B 25 9.743 6.746 -7.184 1.00 0.00 C ATOM 910 C PRO B 25 10.123 7.500 -8.432 1.00 0.00 C ATOM 911 O PRO B 25 9.548 7.340 -9.511 1.00 0.00 O ATOM 912 CB PRO B 25 10.359 5.381 -7.163 1.00 0.00 C ATOM 913 CG PRO B 25 9.324 4.480 -6.602 1.00 0.00 C ATOM 914 CD PRO B 25 8.005 5.070 -6.945 1.00 0.00 C ATOM 0 HA PRO B 25 10.100 7.406 -6.393 1.00 0.00 H new ATOM 0 HB2 PRO B 25 10.649 5.067 -8.166 1.00 0.00 H new ATOM 0 HB3 PRO B 25 11.261 5.368 -6.552 1.00 0.00 H new ATOM 0 HG2 PRO B 25 9.418 3.477 -7.019 1.00 0.00 H new ATOM 0 HG3 PRO B 25 9.437 4.388 -5.522 1.00 0.00 H new ATOM 0 HD2 PRO B 25 7.624 4.691 -7.893 1.00 0.00 H new ATOM 0 HD3 PRO B 25 7.252 4.851 -6.188 1.00 0.00 H new ATOM 922 N SER B 26 11.143 8.305 -8.230 1.00 0.00 N ATOM 923 CA SER B 26 11.752 9.132 -9.239 1.00 0.00 C ATOM 924 C SER B 26 12.459 8.306 -10.248 1.00 0.00 C ATOM 925 O SER B 26 12.585 8.688 -11.410 1.00 0.00 O ATOM 926 CB SER B 26 12.756 10.015 -8.586 1.00 0.00 C ATOM 927 OG SER B 26 12.187 10.777 -7.533 1.00 0.00 O ATOM 0 H SER B 26 11.587 8.402 -7.317 1.00 0.00 H new ATOM 0 HA SER B 26 10.970 9.709 -9.732 1.00 0.00 H new ATOM 0 HB2 SER B 26 13.573 9.408 -8.195 1.00 0.00 H new ATOM 0 HB3 SER B 26 13.186 10.687 -9.329 1.00 0.00 H new ATOM 0 HG SER B 26 12.878 11.343 -7.128 1.00 0.00 H new ATOM 933 N ASP B 27 12.911 7.181 -9.748 1.00 0.00 N ATOM 934 CA ASP B 27 13.630 6.186 -10.509 1.00 0.00 C ATOM 935 C ASP B 27 15.147 6.370 -10.420 1.00 0.00 C ATOM 936 O ASP B 27 15.862 5.348 -10.360 1.00 0.00 O ATOM 937 CB ASP B 27 13.138 6.212 -11.935 1.00 0.00 C ATOM 938 CG ASP B 27 14.186 6.621 -12.962 1.00 0.00 C ATOM 939 OD1 ASP B 27 14.919 5.732 -13.445 1.00 0.00 O ATOM 940 OD2 ASP B 27 14.274 7.824 -13.284 1.00 0.00 O ATOM 941 OXT ASP B 27 15.608 7.533 -10.411 1.00 0.00 O ATOM 0 H ASP B 27 12.785 6.924 -8.769 1.00 0.00 H new ATOM 0 HA ASP B 27 13.431 5.204 -10.081 1.00 0.00 H new ATOM 0 HB2 ASP B 27 12.762 5.222 -12.194 1.00 0.00 H new ATOM 0 HB3 ASP B 27 12.295 6.900 -12.002 1.00 0.00 H new TER 946 ASP B 27