USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=12 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: B 14 ASN : amide:sc= -0.965 K(o=-2.1,f=-3.3) USER MOD Set 1.2: B 17 THR OG1 : rot -105:sc= -1.14 USER MOD Set 2.1: A 14 ASN : amide:sc= -0.592 K(o=-1.8,f=-2.7) USER MOD Set 2.2: A 17 THR OG1 : rot -107:sc= -1.21 USER MOD Set 3.1: A 12 TYR OH : rot -150:sc= 0.0842 USER MOD Set 3.2: B 8 LYS NZ :NH3+ -148:sc= 0.288 (180deg=-0.014) USER MOD Set 4.1: A 10 CYS SG : rot -87:sc= -9.7! USER MOD Set 4.2: B 10 CYS SG : rot -115:sc= -9.23! USER MOD Single : A 8 LYS NZ :NH3+ 147:sc= 0.0328 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -6.62! C(o=-6.6!,f=-4.1!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : B 1 LYS N :NH3+ 145:sc= 0.0386 (180deg=-0.0197) USER MOD Single : B 1 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0148) USER MOD Single : B 12 TYR OH : rot 180:sc= -0.654 USER MOD Single : B 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 21 GLN : amide:sc= -4.62! C(o=-4.6!,f=-3.2!) USER MOD Single : B 26 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 25 N LEU A 2 6.726 3.578 -13.769 1.00 0.00 N ATOM 26 CA LEU A 2 7.615 3.211 -12.680 1.00 0.00 C ATOM 27 C LEU A 2 8.946 2.635 -13.129 1.00 0.00 C ATOM 28 O LEU A 2 9.047 1.948 -14.147 1.00 0.00 O ATOM 29 CB LEU A 2 6.975 2.140 -11.850 1.00 0.00 C ATOM 30 CG LEU A 2 5.920 2.579 -10.865 1.00 0.00 C ATOM 31 CD1 LEU A 2 5.385 1.349 -10.196 1.00 0.00 C ATOM 32 CD2 LEU A 2 6.489 3.526 -9.834 1.00 0.00 C ATOM 0 HA LEU A 2 7.794 4.139 -12.138 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.527 1.410 -12.525 1.00 0.00 H new ATOM 0 HB3 LEU A 2 7.760 1.624 -11.298 1.00 0.00 H new ATOM 0 HG LEU A 2 5.128 3.113 -11.389 1.00 0.00 H new ATOM 0 HD11 LEU A 2 4.618 1.631 -9.475 1.00 0.00 H new ATOM 0 HD12 LEU A 2 4.953 0.686 -10.945 1.00 0.00 H new ATOM 0 HD13 LEU A 2 6.195 0.834 -9.680 1.00 0.00 H new ATOM 0 HD21 LEU A 2 5.703 3.823 -9.140 1.00 0.00 H new ATOM 0 HD22 LEU A 2 7.289 3.029 -9.285 1.00 0.00 H new ATOM 0 HD23 LEU A 2 6.886 4.410 -10.332 1.00 0.00 H new ATOM 44 N PRO A 3 9.963 2.853 -12.292 1.00 0.00 N ATOM 45 CA PRO A 3 11.307 2.311 -12.480 1.00 0.00 C ATOM 46 C PRO A 3 11.294 0.820 -12.293 1.00 0.00 C ATOM 47 O PRO A 3 10.391 0.269 -11.663 1.00 0.00 O ATOM 48 CB PRO A 3 12.133 2.945 -11.379 1.00 0.00 C ATOM 49 CG PRO A 3 11.276 4.044 -10.871 1.00 0.00 C ATOM 50 CD PRO A 3 9.866 3.598 -11.046 1.00 0.00 C ATOM 0 HA PRO A 3 11.697 2.517 -13.477 1.00 0.00 H new ATOM 0 HB2 PRO A 3 12.368 2.227 -10.593 1.00 0.00 H new ATOM 0 HB3 PRO A 3 13.082 3.323 -11.760 1.00 0.00 H new ATOM 0 HG2 PRO A 3 11.490 4.250 -9.822 1.00 0.00 H new ATOM 0 HG3 PRO A 3 11.462 4.966 -11.421 1.00 0.00 H new ATOM 0 HD2 PRO A 3 9.525 2.976 -10.219 1.00 0.00 H new ATOM 0 HD3 PRO A 3 9.174 4.437 -11.120 1.00 0.00 H new ATOM 58 N PRO A 4 12.286 0.142 -12.837 1.00 0.00 N ATOM 59 CA PRO A 4 12.408 -1.292 -12.740 1.00 0.00 C ATOM 60 C PRO A 4 12.253 -1.816 -11.351 1.00 0.00 C ATOM 61 O PRO A 4 12.705 -1.219 -10.375 1.00 0.00 O ATOM 62 CB PRO A 4 13.764 -1.521 -13.286 1.00 0.00 C ATOM 63 CG PRO A 4 13.847 -0.494 -14.312 1.00 0.00 C ATOM 64 CD PRO A 4 13.394 0.693 -13.609 1.00 0.00 C ATOM 0 HA PRO A 4 11.619 -1.821 -13.275 1.00 0.00 H new ATOM 0 HB2 PRO A 4 14.536 -1.403 -12.526 1.00 0.00 H new ATOM 0 HB3 PRO A 4 13.874 -2.523 -13.700 1.00 0.00 H new ATOM 0 HG2 PRO A 4 14.863 -0.379 -14.689 1.00 0.00 H new ATOM 0 HG3 PRO A 4 13.213 -0.724 -15.169 1.00 0.00 H new ATOM 0 HD2 PRO A 4 14.170 1.119 -12.973 1.00 0.00 H new ATOM 0 HD3 PRO A 4 13.072 1.480 -14.291 1.00 0.00 H new ATOM 72 N GLY A 5 11.593 -2.946 -11.294 1.00 0.00 N ATOM 73 CA GLY A 5 11.334 -3.595 -10.045 1.00 0.00 C ATOM 74 C GLY A 5 10.264 -2.910 -9.186 1.00 0.00 C ATOM 75 O GLY A 5 9.783 -3.514 -8.230 1.00 0.00 O ATOM 0 H GLY A 5 11.225 -3.435 -12.110 1.00 0.00 H new ATOM 0 HA2 GLY A 5 11.024 -4.622 -10.240 1.00 0.00 H new ATOM 0 HA3 GLY A 5 12.262 -3.645 -9.476 1.00 0.00 H new ATOM 79 N TRP A 6 9.885 -1.656 -9.504 1.00 0.00 N ATOM 80 CA TRP A 6 8.881 -0.945 -8.716 1.00 0.00 C ATOM 81 C TRP A 6 7.475 -1.336 -9.121 1.00 0.00 C ATOM 82 O TRP A 6 7.177 -1.495 -10.306 1.00 0.00 O ATOM 83 CB TRP A 6 8.989 0.566 -8.904 1.00 0.00 C ATOM 84 CG TRP A 6 9.898 1.287 -7.989 1.00 0.00 C ATOM 85 CD1 TRP A 6 10.891 2.075 -8.386 1.00 0.00 C ATOM 86 CD2 TRP A 6 9.883 1.352 -6.579 1.00 0.00 C ATOM 87 NE1 TRP A 6 11.568 2.582 -7.327 1.00 0.00 N ATOM 88 CE2 TRP A 6 10.959 2.158 -6.188 1.00 0.00 C ATOM 89 CE3 TRP A 6 9.092 0.802 -5.614 1.00 0.00 C ATOM 90 CZ2 TRP A 6 11.239 2.414 -4.859 1.00 0.00 C ATOM 91 CZ3 TRP A 6 9.367 1.060 -4.309 1.00 0.00 C ATOM 92 CH2 TRP A 6 10.416 1.843 -3.938 1.00 0.00 C ATOM 0 H TRP A 6 10.258 -1.127 -10.292 1.00 0.00 H new ATOM 0 HA TRP A 6 9.071 -1.218 -7.678 1.00 0.00 H new ATOM 0 HB2 TRP A 6 9.313 0.759 -9.927 1.00 0.00 H new ATOM 0 HB3 TRP A 6 7.992 0.994 -8.799 1.00 0.00 H new ATOM 0 HD1 TRP A 6 11.128 2.284 -9.419 1.00 0.00 H new ATOM 0 HE1 TRP A 6 12.393 3.179 -7.376 1.00 0.00 H new ATOM 0 HE3 TRP A 6 8.259 0.170 -5.883 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 12.071 3.037 -4.566 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 8.735 0.632 -3.545 1.00 0.00 H new ATOM 0 HH2 TRP A 6 10.600 2.015 -2.888 1.00 0.00 H new ATOM 103 N GLU A 7 6.607 -1.427 -8.131 1.00 0.00 N ATOM 104 CA GLU A 7 5.207 -1.730 -8.367 1.00 0.00 C ATOM 105 C GLU A 7 4.354 -1.039 -7.316 1.00 0.00 C ATOM 106 O GLU A 7 4.561 -1.222 -6.114 1.00 0.00 O ATOM 107 CB GLU A 7 4.943 -3.243 -8.362 1.00 0.00 C ATOM 108 CG GLU A 7 5.622 -3.995 -9.500 1.00 0.00 C ATOM 109 CD GLU A 7 4.978 -3.733 -10.851 1.00 0.00 C ATOM 110 OE1 GLU A 7 3.737 -3.846 -10.954 1.00 0.00 O ATOM 111 OE2 GLU A 7 5.716 -3.419 -11.808 1.00 0.00 O ATOM 0 H GLU A 7 6.849 -1.294 -7.149 1.00 0.00 H new ATOM 0 HA GLU A 7 4.940 -1.359 -9.356 1.00 0.00 H new ATOM 0 HB2 GLU A 7 5.283 -3.657 -7.413 1.00 0.00 H new ATOM 0 HB3 GLU A 7 3.868 -3.414 -8.418 1.00 0.00 H new ATOM 0 HG2 GLU A 7 6.673 -3.708 -9.542 1.00 0.00 H new ATOM 0 HG3 GLU A 7 5.592 -5.064 -9.291 1.00 0.00 H new ATOM 118 N LYS A 8 3.400 -0.236 -7.775 1.00 0.00 N ATOM 119 CA LYS A 8 2.527 0.492 -6.872 1.00 0.00 C ATOM 120 C LYS A 8 1.496 -0.467 -6.265 1.00 0.00 C ATOM 121 O LYS A 8 0.777 -1.155 -6.992 1.00 0.00 O ATOM 122 CB LYS A 8 1.799 1.637 -7.625 1.00 0.00 C ATOM 123 CG LYS A 8 1.165 2.665 -6.692 1.00 0.00 C ATOM 124 CD LYS A 8 -0.350 2.528 -6.656 1.00 0.00 C ATOM 125 CE LYS A 8 -1.035 3.767 -7.213 1.00 0.00 C ATOM 126 NZ LYS A 8 -2.512 3.721 -7.021 1.00 0.00 N ATOM 0 H LYS A 8 3.215 -0.075 -8.765 1.00 0.00 H new ATOM 0 HA LYS A 8 3.131 0.927 -6.076 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.509 2.141 -8.280 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.025 1.209 -8.262 1.00 0.00 H new ATOM 0 HG2 LYS A 8 1.566 2.541 -5.686 1.00 0.00 H new ATOM 0 HG3 LYS A 8 1.433 3.669 -7.020 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.651 1.654 -7.233 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.677 2.360 -5.630 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.633 4.654 -6.724 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.810 3.859 -8.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.873 4.685 -6.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.959 3.312 -7.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.736 3.134 -6.192 1.00 0.00 H new ATOM 140 N ARG A 9 1.437 -0.515 -4.935 1.00 0.00 N ATOM 141 CA ARG A 9 0.499 -1.400 -4.235 1.00 0.00 C ATOM 142 C ARG A 9 -0.316 -0.625 -3.203 1.00 0.00 C ATOM 143 O ARG A 9 0.179 0.338 -2.620 1.00 0.00 O ATOM 144 CB ARG A 9 1.258 -2.539 -3.544 1.00 0.00 C ATOM 145 CG ARG A 9 2.344 -3.169 -4.406 1.00 0.00 C ATOM 146 CD ARG A 9 2.313 -4.688 -4.333 1.00 0.00 C ATOM 147 NE ARG A 9 1.019 -5.229 -4.591 1.00 0.00 N ATOM 148 CZ ARG A 9 0.541 -5.450 -5.796 1.00 0.00 C ATOM 149 NH1 ARG A 9 1.139 -4.987 -6.891 1.00 0.00 N ATOM 150 NH2 ARG A 9 -0.548 -6.142 -5.872 1.00 0.00 N ATOM 0 H ARG A 9 2.025 0.046 -4.319 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.184 -1.819 -4.974 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.710 -2.158 -2.628 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.547 -3.311 -3.251 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.216 -2.852 -5.441 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.320 -2.809 -4.081 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.022 -5.096 -5.053 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.644 -5.006 -3.344 1.00 0.00 H new ATOM 0 HE ARG A 9 0.428 -5.459 -3.792 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.997 -4.441 -6.811 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.739 -5.178 -7.810 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.993 -6.487 -5.022 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.962 -6.343 -6.782 1.00 0.00 H new ATOM 164 N CYS A 10 -1.565 -1.049 -2.976 1.00 0.00 N ATOM 165 CA CYS A 10 -2.432 -0.377 -2.001 1.00 0.00 C ATOM 166 C CYS A 10 -3.092 -1.363 -1.043 1.00 0.00 C ATOM 167 O CYS A 10 -4.037 -2.064 -1.411 1.00 0.00 O ATOM 168 CB CYS A 10 -3.512 0.459 -2.698 1.00 0.00 C ATOM 169 SG CYS A 10 -2.875 1.601 -3.968 1.00 0.00 S ATOM 0 H CYS A 10 -1.994 -1.845 -3.448 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.787 0.283 -1.422 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.233 -0.214 -3.161 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.051 1.035 -1.946 1.00 0.00 H new ATOM 0 HG CYS A 10 -2.537 2.726 -3.410 1.00 0.00 H new ATOM 174 N PHE A 11 -2.609 -1.383 0.201 1.00 0.00 N ATOM 175 CA PHE A 11 -3.175 -2.250 1.226 1.00 0.00 C ATOM 176 C PHE A 11 -3.962 -1.418 2.238 1.00 0.00 C ATOM 177 O PHE A 11 -3.471 -0.402 2.735 1.00 0.00 O ATOM 178 CB PHE A 11 -2.082 -3.057 1.962 1.00 0.00 C ATOM 179 CG PHE A 11 -1.256 -2.246 2.922 1.00 0.00 C ATOM 180 CD1 PHE A 11 -1.724 -1.983 4.201 1.00 0.00 C ATOM 181 CD2 PHE A 11 -0.015 -1.758 2.553 1.00 0.00 C ATOM 182 CE1 PHE A 11 -0.966 -1.247 5.092 1.00 0.00 C ATOM 183 CE2 PHE A 11 0.748 -1.024 3.443 1.00 0.00 C ATOM 184 CZ PHE A 11 0.272 -0.769 4.713 1.00 0.00 C ATOM 0 H PHE A 11 -1.828 -0.808 0.519 1.00 0.00 H new ATOM 0 HA PHE A 11 -3.840 -2.956 0.728 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -2.555 -3.874 2.508 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -1.420 -3.509 1.223 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -2.691 -2.357 4.504 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.362 -1.952 1.560 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.342 -1.046 6.084 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.716 -0.650 3.144 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.867 -0.196 5.409 1.00 0.00 H new ATOM 194 N TYR A 12 -5.160 -1.874 2.575 1.00 0.00 N ATOM 195 CA TYR A 12 -5.976 -1.205 3.570 1.00 0.00 C ATOM 196 C TYR A 12 -5.455 -1.623 4.928 1.00 0.00 C ATOM 197 O TYR A 12 -5.089 -2.786 5.103 1.00 0.00 O ATOM 198 CB TYR A 12 -7.455 -1.599 3.442 1.00 0.00 C ATOM 199 CG TYR A 12 -8.206 -0.672 2.514 1.00 0.00 C ATOM 200 CD1 TYR A 12 -8.258 -0.914 1.146 1.00 0.00 C ATOM 201 CD2 TYR A 12 -8.850 0.456 2.991 1.00 0.00 C ATOM 202 CE1 TYR A 12 -8.920 -0.084 0.296 1.00 0.00 C ATOM 203 CE2 TYR A 12 -9.507 1.292 2.150 1.00 0.00 C ATOM 204 CZ TYR A 12 -9.553 1.030 0.797 1.00 0.00 C ATOM 205 OH TYR A 12 -10.222 1.883 -0.051 1.00 0.00 O ATOM 0 H TYR A 12 -5.587 -2.708 2.171 1.00 0.00 H new ATOM 0 HA TYR A 12 -5.915 -0.126 3.431 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -7.528 -2.621 3.071 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -7.922 -1.583 4.427 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -7.759 -1.785 0.747 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -8.829 0.674 4.049 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -8.949 -0.297 -0.762 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -9.998 2.170 2.543 1.00 0.00 H new ATOM 0 HH TYR A 12 -10.190 2.794 0.309 1.00 0.00 H new ATOM 215 N PHE A 13 -5.423 -0.716 5.888 1.00 0.00 N ATOM 216 CA PHE A 13 -4.959 -1.082 7.222 1.00 0.00 C ATOM 217 C PHE A 13 -6.058 -0.834 8.213 1.00 0.00 C ATOM 218 O PHE A 13 -6.514 0.296 8.386 1.00 0.00 O ATOM 219 CB PHE A 13 -3.708 -0.326 7.636 1.00 0.00 C ATOM 220 CG PHE A 13 -2.990 -0.995 8.776 1.00 0.00 C ATOM 221 CD1 PHE A 13 -2.156 -2.063 8.530 1.00 0.00 C ATOM 222 CD2 PHE A 13 -3.130 -0.549 10.083 1.00 0.00 C ATOM 223 CE1 PHE A 13 -1.477 -2.680 9.552 1.00 0.00 C ATOM 224 CE2 PHE A 13 -2.448 -1.151 11.115 1.00 0.00 C ATOM 225 CZ PHE A 13 -1.617 -2.223 10.851 1.00 0.00 C ATOM 0 H PHE A 13 -5.705 0.258 5.778 1.00 0.00 H new ATOM 0 HA PHE A 13 -4.696 -2.140 7.200 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.035 -0.246 6.782 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.978 0.690 7.925 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -2.034 -2.421 7.518 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.785 0.284 10.293 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -0.834 -3.522 9.342 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.561 -0.788 12.126 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.079 -2.702 11.655 1.00 0.00 H new ATOM 235 N ASN A 14 -6.484 -1.901 8.857 1.00 0.00 N ATOM 236 CA ASN A 14 -7.539 -1.803 9.825 1.00 0.00 C ATOM 237 C ASN A 14 -6.914 -1.628 11.191 1.00 0.00 C ATOM 238 O ASN A 14 -6.929 -2.545 11.995 1.00 0.00 O ATOM 239 CB ASN A 14 -8.451 -3.042 9.787 1.00 0.00 C ATOM 240 CG ASN A 14 -9.750 -2.860 10.547 1.00 0.00 C ATOM 241 OD1 ASN A 14 -10.199 -3.756 11.259 1.00 0.00 O ATOM 242 ND2 ASN A 14 -10.358 -1.703 10.394 1.00 0.00 N ATOM 0 H ASN A 14 -6.112 -2.841 8.723 1.00 0.00 H new ATOM 0 HA ASN A 14 -8.169 -0.944 9.594 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -8.678 -3.285 8.749 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -7.912 -3.893 10.203 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -11.238 -1.522 10.876 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -9.949 -0.988 9.793 1.00 0.00 H new ATOM 249 N ARG A 15 -6.313 -0.457 11.410 1.00 0.00 N ATOM 250 CA ARG A 15 -5.604 -0.148 12.657 1.00 0.00 C ATOM 251 C ARG A 15 -6.310 -0.666 13.917 1.00 0.00 C ATOM 252 O ARG A 15 -5.636 -0.907 14.922 1.00 0.00 O ATOM 253 CB ARG A 15 -5.274 1.351 12.762 1.00 0.00 C ATOM 254 CG ARG A 15 -5.552 1.970 14.124 1.00 0.00 C ATOM 255 CD ARG A 15 -4.875 3.331 14.270 1.00 0.00 C ATOM 256 NE ARG A 15 -3.413 3.229 14.293 1.00 0.00 N ATOM 257 CZ ARG A 15 -2.632 3.325 13.211 1.00 0.00 C ATOM 258 NH1 ARG A 15 -3.159 3.533 12.006 1.00 0.00 N ATOM 259 NH2 ARG A 15 -1.313 3.216 13.337 1.00 0.00 N ATOM 0 H ARG A 15 -6.303 0.304 10.731 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.664 -0.698 12.606 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -4.221 1.495 12.521 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.850 1.889 12.009 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -6.628 2.081 14.261 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -5.198 1.301 14.908 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -5.178 3.975 13.445 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -5.218 3.807 15.189 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.961 3.075 15.194 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -4.170 3.621 11.900 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -2.552 3.604 11.189 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.900 3.060 14.256 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -0.714 3.289 12.514 1.00 0.00 H new ATOM 273 N ILE A 16 -7.631 -0.914 13.879 1.00 0.00 N ATOM 274 CA ILE A 16 -8.295 -1.463 15.004 1.00 0.00 C ATOM 275 C ILE A 16 -7.751 -2.840 15.250 1.00 0.00 C ATOM 276 O ILE A 16 -7.325 -3.199 16.348 1.00 0.00 O ATOM 277 CB ILE A 16 -9.760 -1.574 14.728 1.00 0.00 C ATOM 278 CG1 ILE A 16 -10.419 -0.204 14.790 1.00 0.00 C ATOM 279 CG2 ILE A 16 -10.314 -2.521 15.739 1.00 0.00 C ATOM 280 CD1 ILE A 16 -9.523 0.968 15.157 1.00 0.00 C ATOM 0 H ILE A 16 -8.229 -0.734 13.073 1.00 0.00 H new ATOM 0 HA ILE A 16 -8.137 -0.821 15.870 1.00 0.00 H new ATOM 0 HB ILE A 16 -9.955 -1.952 13.724 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -10.868 0.002 13.818 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -11.233 -0.250 15.514 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -11.386 -2.637 15.580 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -9.825 -3.490 15.636 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -10.136 -2.129 16.740 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -10.111 1.886 15.167 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -9.093 0.802 16.145 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -8.722 1.058 14.423 1.00 0.00 H new ATOM 292 N THR A 17 -7.762 -3.583 14.166 1.00 0.00 N ATOM 293 CA THR A 17 -7.272 -4.921 14.130 1.00 0.00 C ATOM 294 C THR A 17 -5.896 -4.934 13.511 1.00 0.00 C ATOM 295 O THR A 17 -5.411 -5.973 13.058 1.00 0.00 O ATOM 296 CB THR A 17 -8.277 -5.753 13.368 1.00 0.00 C ATOM 297 OG1 THR A 17 -8.156 -5.558 11.972 1.00 0.00 O ATOM 298 CG2 THR A 17 -9.664 -5.375 13.812 1.00 0.00 C ATOM 0 H THR A 17 -8.123 -3.256 13.270 1.00 0.00 H new ATOM 0 HA THR A 17 -7.163 -5.347 15.128 1.00 0.00 H new ATOM 0 HB THR A 17 -8.085 -6.805 13.578 1.00 0.00 H new ATOM 0 HG1 THR A 17 -8.913 -5.026 11.649 1.00 0.00 H new ATOM 0 HG21 THR A 17 -10.396 -5.971 13.267 1.00 0.00 H new ATOM 0 HG22 THR A 17 -9.768 -5.562 14.881 1.00 0.00 H new ATOM 0 HG23 THR A 17 -9.835 -4.317 13.611 1.00 0.00 H new ATOM 306 N GLY A 18 -5.322 -3.716 13.445 1.00 0.00 N ATOM 307 CA GLY A 18 -4.045 -3.471 12.792 1.00 0.00 C ATOM 308 C GLY A 18 -3.863 -4.368 11.586 1.00 0.00 C ATOM 309 O GLY A 18 -2.748 -4.738 11.216 1.00 0.00 O ATOM 0 H GLY A 18 -5.743 -2.879 13.849 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.986 -2.427 12.484 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.234 -3.641 13.500 1.00 0.00 H new ATOM 313 N LYS A 19 -5.001 -4.738 11.005 1.00 0.00 N ATOM 314 CA LYS A 19 -5.060 -5.614 9.860 1.00 0.00 C ATOM 315 C LYS A 19 -4.602 -4.960 8.586 1.00 0.00 C ATOM 316 O LYS A 19 -4.564 -3.740 8.467 1.00 0.00 O ATOM 317 CB LYS A 19 -6.475 -6.054 9.636 1.00 0.00 C ATOM 318 CG LYS A 19 -6.790 -7.375 10.253 1.00 0.00 C ATOM 319 CD LYS A 19 -6.023 -8.515 9.600 1.00 0.00 C ATOM 320 CE LYS A 19 -6.188 -9.812 10.377 1.00 0.00 C ATOM 321 NZ LYS A 19 -5.801 -11.001 9.568 1.00 0.00 N ATOM 0 H LYS A 19 -5.917 -4.428 11.329 1.00 0.00 H new ATOM 0 HA LYS A 19 -4.394 -6.447 10.086 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -7.150 -5.301 10.043 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -6.666 -6.107 8.564 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -6.553 -7.343 11.316 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.860 -7.566 10.171 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -6.375 -8.654 8.578 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -4.966 -8.257 9.540 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -5.578 -9.774 11.280 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -7.225 -9.913 10.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -5.929 -11.863 10.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -6.400 -11.053 8.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -4.804 -10.918 9.284 1.00 0.00 H new ATOM 335 N ARG A 20 -4.316 -5.805 7.618 1.00 0.00 N ATOM 336 CA ARG A 20 -3.930 -5.357 6.306 1.00 0.00 C ATOM 337 C ARG A 20 -4.468 -6.258 5.231 1.00 0.00 C ATOM 338 O ARG A 20 -4.428 -7.487 5.333 1.00 0.00 O ATOM 339 CB ARG A 20 -2.436 -5.257 6.161 1.00 0.00 C ATOM 340 CG ARG A 20 -1.726 -6.600 6.057 1.00 0.00 C ATOM 341 CD ARG A 20 -0.255 -6.481 6.427 1.00 0.00 C ATOM 342 NE ARG A 20 -0.062 -6.314 7.868 1.00 0.00 N ATOM 343 CZ ARG A 20 1.015 -5.746 8.419 1.00 0.00 C ATOM 344 NH1 ARG A 20 2.006 -5.290 7.656 1.00 0.00 N ATOM 345 NH2 ARG A 20 1.100 -5.634 9.740 1.00 0.00 N ATOM 0 H ARG A 20 -4.346 -6.819 7.723 1.00 0.00 H new ATOM 0 HA ARG A 20 -4.362 -4.363 6.189 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -2.207 -4.668 5.272 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -2.035 -4.712 7.016 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -2.211 -7.321 6.715 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -1.817 -6.984 5.041 1.00 0.00 H new ATOM 0 HD2 ARG A 20 0.276 -7.372 6.091 1.00 0.00 H new ATOM 0 HD3 ARG A 20 0.183 -5.632 5.902 1.00 0.00 H new ATOM 0 HE ARG A 20 -0.795 -6.652 8.491 1.00 0.00 H new ATOM 0 HH11 ARG A 20 1.948 -5.372 6.641 1.00 0.00 H new ATOM 0 HH12 ARG A 20 2.824 -4.858 8.086 1.00 0.00 H new ATOM 0 HH21 ARG A 20 0.345 -5.981 10.331 1.00 0.00 H new ATOM 0 HH22 ARG A 20 1.921 -5.201 10.163 1.00 0.00 H new ATOM 359 N GLN A 21 -4.963 -5.624 4.198 1.00 0.00 N ATOM 360 CA GLN A 21 -5.510 -6.321 3.068 1.00 0.00 C ATOM 361 C GLN A 21 -5.374 -5.456 1.838 1.00 0.00 C ATOM 362 O GLN A 21 -5.522 -4.243 1.926 1.00 0.00 O ATOM 363 CB GLN A 21 -6.972 -6.639 3.293 1.00 0.00 C ATOM 364 CG GLN A 21 -7.537 -6.034 4.547 1.00 0.00 C ATOM 365 CD GLN A 21 -8.934 -6.504 4.857 1.00 0.00 C ATOM 366 OE1 GLN A 21 -9.143 -7.301 5.771 1.00 0.00 O ATOM 367 NE2 GLN A 21 -9.900 -6.021 4.103 1.00 0.00 N ATOM 0 H GLN A 21 -4.997 -4.608 4.120 1.00 0.00 H new ATOM 0 HA GLN A 21 -4.964 -7.255 2.935 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -7.547 -6.284 2.438 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -7.097 -7.721 3.334 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -6.885 -6.277 5.386 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -7.539 -4.948 4.449 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -9.682 -5.362 3.355 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -10.866 -6.306 4.267 1.00 0.00 H new ATOM 376 N PHE A 22 -5.151 -6.055 0.684 1.00 0.00 N ATOM 377 CA PHE A 22 -5.069 -5.272 -0.549 1.00 0.00 C ATOM 378 C PHE A 22 -6.492 -5.005 -1.057 1.00 0.00 C ATOM 379 O PHE A 22 -6.778 -5.102 -2.252 1.00 0.00 O ATOM 380 CB PHE A 22 -4.274 -6.026 -1.607 1.00 0.00 C ATOM 381 CG PHE A 22 -2.786 -5.991 -1.389 1.00 0.00 C ATOM 382 CD1 PHE A 22 -2.077 -4.809 -1.525 1.00 0.00 C ATOM 383 CD2 PHE A 22 -2.094 -7.141 -1.046 1.00 0.00 C ATOM 384 CE1 PHE A 22 -0.719 -4.775 -1.323 1.00 0.00 C ATOM 385 CE2 PHE A 22 -0.736 -7.110 -0.845 1.00 0.00 C ATOM 386 CZ PHE A 22 -0.052 -5.927 -0.984 1.00 0.00 C ATOM 0 H PHE A 22 -5.025 -7.060 0.567 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.561 -4.329 -0.348 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.605 -7.064 -1.625 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.498 -5.603 -2.586 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.599 -3.902 -1.793 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.629 -8.073 -0.935 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.178 -3.847 -1.430 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.207 -8.013 -0.578 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.016 -5.902 -0.826 1.00 0.00 H new ATOM 396 N GLU A 23 -7.386 -4.733 -0.107 1.00 0.00 N ATOM 397 CA GLU A 23 -8.791 -4.521 -0.368 1.00 0.00 C ATOM 398 C GLU A 23 -9.387 -3.445 0.461 1.00 0.00 C ATOM 399 O GLU A 23 -9.036 -3.279 1.623 1.00 0.00 O ATOM 400 CB GLU A 23 -9.553 -5.783 0.005 1.00 0.00 C ATOM 401 CG GLU A 23 -10.762 -5.516 0.906 1.00 0.00 C ATOM 402 CD GLU A 23 -11.523 -6.774 1.295 1.00 0.00 C ATOM 403 OE1 GLU A 23 -11.507 -7.752 0.515 1.00 0.00 O ATOM 404 OE2 GLU A 23 -12.144 -6.777 2.379 1.00 0.00 O ATOM 0 H GLU A 23 -7.140 -4.655 0.880 1.00 0.00 H new ATOM 0 HA GLU A 23 -8.866 -4.252 -1.422 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -9.890 -6.278 -0.906 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -8.876 -6.472 0.511 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -10.425 -5.011 1.811 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -11.442 -4.834 0.395 1.00 0.00 H new ATOM 411 N ARG A 24 -10.411 -2.851 -0.122 1.00 0.00 N ATOM 412 CA ARG A 24 -11.228 -1.896 0.555 1.00 0.00 C ATOM 413 C ARG A 24 -12.266 -2.711 1.302 1.00 0.00 C ATOM 414 O ARG A 24 -13.182 -3.292 0.716 1.00 0.00 O ATOM 415 CB ARG A 24 -11.827 -0.931 -0.432 1.00 0.00 C ATOM 416 CG ARG A 24 -12.790 0.017 0.202 1.00 0.00 C ATOM 417 CD ARG A 24 -13.046 1.207 -0.700 1.00 0.00 C ATOM 418 NE ARG A 24 -13.082 2.464 0.036 1.00 0.00 N ATOM 419 CZ ARG A 24 -14.088 2.849 0.826 1.00 0.00 C ATOM 420 NH1 ARG A 24 -15.154 2.069 0.996 1.00 0.00 N ATOM 421 NH2 ARG A 24 -14.026 4.020 1.448 1.00 0.00 N ATOM 0 H ARG A 24 -10.691 -3.028 -1.087 1.00 0.00 H new ATOM 0 HA ARG A 24 -10.668 -1.276 1.255 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -11.028 -0.365 -0.911 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -12.337 -1.490 -1.217 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -13.729 -0.496 0.410 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -12.395 0.358 1.159 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -12.267 1.257 -1.461 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -13.993 1.067 -1.222 1.00 0.00 H new ATOM 0 HE ARG A 24 -12.285 3.093 -0.058 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -15.208 1.168 0.521 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -15.917 2.373 1.601 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -13.212 4.622 1.322 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -14.792 4.318 2.052 1.00 0.00 H new ATOM 435 N PRO A 25 -12.070 -2.806 2.613 1.00 0.00 N ATOM 436 CA PRO A 25 -12.906 -3.603 3.516 1.00 0.00 C ATOM 437 C PRO A 25 -14.297 -3.081 3.677 1.00 0.00 C ATOM 438 O PRO A 25 -14.564 -1.885 3.533 1.00 0.00 O ATOM 439 CB PRO A 25 -12.173 -3.555 4.827 1.00 0.00 C ATOM 440 CG PRO A 25 -10.819 -3.050 4.505 1.00 0.00 C ATOM 441 CD PRO A 25 -10.978 -2.153 3.328 1.00 0.00 C ATOM 0 HA PRO A 25 -13.044 -4.609 3.120 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -12.678 -2.899 5.535 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -12.125 -4.542 5.286 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -10.394 -2.510 5.351 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -10.141 -3.873 4.278 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -11.230 -1.133 3.620 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -10.070 -2.098 2.728 1.00 0.00 H new ATOM 449 N SER A 26 -15.183 -4.006 3.981 1.00 0.00 N ATOM 450 CA SER A 26 -16.550 -3.690 4.172 1.00 0.00 C ATOM 451 C SER A 26 -16.794 -3.049 5.493 1.00 0.00 C ATOM 452 O SER A 26 -16.178 -3.348 6.518 1.00 0.00 O ATOM 453 CB SER A 26 -17.445 -4.870 4.025 1.00 0.00 C ATOM 454 OG SER A 26 -17.359 -5.439 2.730 1.00 0.00 O ATOM 0 H SER A 26 -14.958 -4.994 4.099 1.00 0.00 H new ATOM 0 HA SER A 26 -16.792 -2.981 3.380 1.00 0.00 H new ATOM 0 HB2 SER A 26 -17.181 -5.621 4.770 1.00 0.00 H new ATOM 0 HB3 SER A 26 -18.475 -4.572 4.223 1.00 0.00 H new ATOM 0 HG SER A 26 -17.959 -6.212 2.672 1.00 0.00 H new ATOM 460 N ASP A 27 -17.715 -2.154 5.394 1.00 0.00 N ATOM 461 CA ASP A 27 -18.182 -1.331 6.468 1.00 0.00 C ATOM 462 C ASP A 27 -18.515 -2.130 7.734 1.00 0.00 C ATOM 463 O ASP A 27 -18.217 -1.630 8.839 1.00 0.00 O ATOM 464 CB ASP A 27 -19.367 -0.547 5.952 1.00 0.00 C ATOM 465 CG ASP A 27 -20.677 -0.858 6.657 1.00 0.00 C ATOM 466 OD1 ASP A 27 -20.973 -0.200 7.678 1.00 0.00 O ATOM 467 OD2 ASP A 27 -21.405 -1.759 6.189 1.00 0.00 O ATOM 468 OXT ASP A 27 -19.070 -3.244 7.610 1.00 0.00 O ATOM 0 H ASP A 27 -18.193 -1.962 4.514 1.00 0.00 H new ATOM 0 HA ASP A 27 -17.389 -0.652 6.781 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -19.156 0.517 6.055 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -19.484 -0.747 4.887 1.00 0.00 H new ATOM 474 N LYS B 1 -18.124 5.191 3.473 1.00 0.00 N ATOM 475 CA LYS B 1 -16.667 5.286 3.773 1.00 0.00 C ATOM 476 C LYS B 1 -16.160 4.036 4.493 1.00 0.00 C ATOM 477 O LYS B 1 -16.952 3.212 4.957 1.00 0.00 O ATOM 478 CB LYS B 1 -16.418 6.530 4.636 1.00 0.00 C ATOM 479 CG LYS B 1 -17.123 6.496 5.987 1.00 0.00 C ATOM 480 CD LYS B 1 -18.303 7.455 6.028 1.00 0.00 C ATOM 481 CE LYS B 1 -19.578 6.761 6.465 1.00 0.00 C ATOM 482 NZ LYS B 1 -20.609 6.746 5.388 1.00 0.00 N ATOM 0 H1 LYS B 1 -18.558 6.133 3.556 1.00 0.00 H new ATOM 0 H2 LYS B 1 -18.257 4.833 2.506 1.00 0.00 H new ATOM 0 H3 LYS B 1 -18.576 4.541 4.148 1.00 0.00 H new ATOM 0 HA LYS B 1 -16.121 5.366 2.833 1.00 0.00 H new ATOM 0 HB2 LYS B 1 -15.346 6.638 4.799 1.00 0.00 H new ATOM 0 HB3 LYS B 1 -16.747 7.412 4.087 1.00 0.00 H new ATOM 0 HG2 LYS B 1 -17.470 5.483 6.192 1.00 0.00 H new ATOM 0 HG3 LYS B 1 -16.415 6.756 6.774 1.00 0.00 H new ATOM 0 HD2 LYS B 1 -18.082 8.274 6.713 1.00 0.00 H new ATOM 0 HD3 LYS B 1 -18.448 7.895 5.041 1.00 0.00 H new ATOM 0 HE2 LYS B 1 -19.349 5.737 6.761 1.00 0.00 H new ATOM 0 HE3 LYS B 1 -19.981 7.264 7.344 1.00 0.00 H new ATOM 0 HZ1 LYS B 1 -21.491 6.338 5.758 1.00 0.00 H new ATOM 0 HZ2 LYS B 1 -20.786 7.718 5.063 1.00 0.00 H new ATOM 0 HZ3 LYS B 1 -20.270 6.171 4.590 1.00 0.00 H new ATOM 498 N LEU B 2 -14.834 3.903 4.584 1.00 0.00 N ATOM 499 CA LEU B 2 -14.207 2.770 5.242 1.00 0.00 C ATOM 500 C LEU B 2 -14.721 2.518 6.649 1.00 0.00 C ATOM 501 O LEU B 2 -15.089 3.439 7.381 1.00 0.00 O ATOM 502 CB LEU B 2 -12.733 3.026 5.383 1.00 0.00 C ATOM 503 CG LEU B 2 -11.877 2.785 4.161 1.00 0.00 C ATOM 504 CD1 LEU B 2 -10.472 3.185 4.499 1.00 0.00 C ATOM 505 CD2 LEU B 2 -11.910 1.334 3.743 1.00 0.00 C ATOM 0 H LEU B 2 -14.173 4.579 4.203 1.00 0.00 H new ATOM 0 HA LEU B 2 -14.439 1.907 4.618 1.00 0.00 H new ATOM 0 HB2 LEU B 2 -12.597 4.062 5.694 1.00 0.00 H new ATOM 0 HB3 LEU B 2 -12.356 2.399 6.191 1.00 0.00 H new ATOM 0 HG LEU B 2 -12.261 3.373 3.328 1.00 0.00 H new ATOM 0 HD11 LEU B 2 -9.829 3.022 3.634 1.00 0.00 H new ATOM 0 HD12 LEU B 2 -10.450 4.240 4.774 1.00 0.00 H new ATOM 0 HD13 LEU B 2 -10.114 2.585 5.335 1.00 0.00 H new ATOM 0 HD21 LEU B 2 -11.284 1.195 2.861 1.00 0.00 H new ATOM 0 HD22 LEU B 2 -11.535 0.713 4.556 1.00 0.00 H new ATOM 0 HD23 LEU B 2 -12.935 1.046 3.509 1.00 0.00 H new ATOM 517 N PRO B 3 -14.650 1.248 7.056 1.00 0.00 N ATOM 518 CA PRO B 3 -14.998 0.798 8.400 1.00 0.00 C ATOM 519 C PRO B 3 -13.995 1.323 9.391 1.00 0.00 C ATOM 520 O PRO B 3 -12.876 1.684 9.025 1.00 0.00 O ATOM 521 CB PRO B 3 -14.904 -0.714 8.337 1.00 0.00 C ATOM 522 CG PRO B 3 -14.816 -1.016 6.886 1.00 0.00 C ATOM 523 CD PRO B 3 -14.145 0.151 6.249 1.00 0.00 C ATOM 0 HA PRO B 3 -15.984 1.145 8.710 1.00 0.00 H new ATOM 0 HB2 PRO B 3 -14.029 -1.081 8.873 1.00 0.00 H new ATOM 0 HB3 PRO B 3 -15.776 -1.186 8.789 1.00 0.00 H new ATOM 0 HG2 PRO B 3 -14.248 -1.931 6.714 1.00 0.00 H new ATOM 0 HG3 PRO B 3 -15.808 -1.172 6.462 1.00 0.00 H new ATOM 0 HD2 PRO B 3 -13.059 0.075 6.293 1.00 0.00 H new ATOM 0 HD3 PRO B 3 -14.414 0.256 5.198 1.00 0.00 H new ATOM 531 N PRO B 4 -14.375 1.384 10.651 1.00 0.00 N ATOM 532 CA PRO B 4 -13.524 1.870 11.710 1.00 0.00 C ATOM 533 C PRO B 4 -12.152 1.276 11.711 1.00 0.00 C ATOM 534 O PRO B 4 -11.953 0.094 11.435 1.00 0.00 O ATOM 535 CB PRO B 4 -14.302 1.506 12.915 1.00 0.00 C ATOM 536 CG PRO B 4 -15.668 1.703 12.454 1.00 0.00 C ATOM 537 CD PRO B 4 -15.678 1.000 11.184 1.00 0.00 C ATOM 0 HA PRO B 4 -13.309 2.935 11.622 1.00 0.00 H new ATOM 0 HB2 PRO B 4 -14.119 0.477 13.225 1.00 0.00 H new ATOM 0 HB3 PRO B 4 -14.061 2.143 13.766 1.00 0.00 H new ATOM 0 HG2 PRO B 4 -16.395 1.289 13.152 1.00 0.00 H new ATOM 0 HG3 PRO B 4 -15.907 2.760 12.334 1.00 0.00 H new ATOM 0 HD2 PRO B 4 -15.772 -0.079 11.309 1.00 0.00 H new ATOM 0 HD3 PRO B 4 -16.498 1.319 10.541 1.00 0.00 H new ATOM 545 N GLY B 5 -11.214 2.139 12.026 1.00 0.00 N ATOM 546 CA GLY B 5 -9.833 1.760 12.071 1.00 0.00 C ATOM 547 C GLY B 5 -9.195 1.503 10.701 1.00 0.00 C ATOM 548 O GLY B 5 -7.975 1.384 10.617 1.00 0.00 O ATOM 0 H GLY B 5 -11.392 3.117 12.256 1.00 0.00 H new ATOM 0 HA2 GLY B 5 -9.271 2.545 12.577 1.00 0.00 H new ATOM 0 HA3 GLY B 5 -9.737 0.859 12.676 1.00 0.00 H new ATOM 552 N TRP B 6 -9.997 1.407 9.624 1.00 0.00 N ATOM 553 CA TRP B 6 -9.452 1.145 8.294 1.00 0.00 C ATOM 554 C TRP B 6 -8.967 2.413 7.621 1.00 0.00 C ATOM 555 O TRP B 6 -9.612 3.461 7.697 1.00 0.00 O ATOM 556 CB TRP B 6 -10.508 0.538 7.377 1.00 0.00 C ATOM 557 CG TRP B 6 -10.626 -0.932 7.389 1.00 0.00 C ATOM 558 CD1 TRP B 6 -11.752 -1.595 7.635 1.00 0.00 C ATOM 559 CD2 TRP B 6 -9.653 -1.906 7.093 1.00 0.00 C ATOM 560 NE1 TRP B 6 -11.553 -2.936 7.609 1.00 0.00 N ATOM 561 CE2 TRP B 6 -10.263 -3.164 7.254 1.00 0.00 C ATOM 562 CE3 TRP B 6 -8.330 -1.854 6.724 1.00 0.00 C ATOM 563 CZ2 TRP B 6 -9.566 -4.348 7.046 1.00 0.00 C ATOM 564 CZ3 TRP B 6 -7.650 -3.022 6.516 1.00 0.00 C ATOM 565 CH2 TRP B 6 -8.251 -4.241 6.675 1.00 0.00 C ATOM 0 H TRP B 6 -11.012 1.507 9.655 1.00 0.00 H new ATOM 0 HA TRP B 6 -8.621 0.456 8.445 1.00 0.00 H new ATOM 0 HB2 TRP B 6 -11.476 0.960 7.646 1.00 0.00 H new ATOM 0 HB3 TRP B 6 -10.295 0.855 6.356 1.00 0.00 H new ATOM 0 HD1 TRP B 6 -12.704 -1.125 7.831 1.00 0.00 H new ATOM 0 HE1 TRP B 6 -12.251 -3.649 7.820 1.00 0.00 H new ATOM 0 HE3 TRP B 6 -7.834 -0.903 6.600 1.00 0.00 H new ATOM 0 HZ2 TRP B 6 -10.040 -5.310 7.171 1.00 0.00 H new ATOM 0 HZ3 TRP B 6 -6.613 -2.981 6.219 1.00 0.00 H new ATOM 0 HH2 TRP B 6 -7.676 -5.139 6.504 1.00 0.00 H new ATOM 576 N GLU B 7 -7.857 2.290 6.915 1.00 0.00 N ATOM 577 CA GLU B 7 -7.301 3.399 6.160 1.00 0.00 C ATOM 578 C GLU B 7 -6.621 2.862 4.912 1.00 0.00 C ATOM 579 O GLU B 7 -5.732 2.011 4.997 1.00 0.00 O ATOM 580 CB GLU B 7 -6.306 4.228 6.991 1.00 0.00 C ATOM 581 CG GLU B 7 -6.581 4.247 8.490 1.00 0.00 C ATOM 582 CD GLU B 7 -5.379 3.809 9.306 1.00 0.00 C ATOM 583 OE1 GLU B 7 -4.508 4.659 9.582 1.00 0.00 O ATOM 584 OE2 GLU B 7 -5.309 2.614 9.665 1.00 0.00 O ATOM 0 H GLU B 7 -7.319 1.426 6.849 1.00 0.00 H new ATOM 0 HA GLU B 7 -8.119 4.064 5.886 1.00 0.00 H new ATOM 0 HB2 GLU B 7 -5.302 3.837 6.825 1.00 0.00 H new ATOM 0 HB3 GLU B 7 -6.313 5.254 6.622 1.00 0.00 H new ATOM 0 HG2 GLU B 7 -6.873 5.253 8.790 1.00 0.00 H new ATOM 0 HG3 GLU B 7 -7.424 3.592 8.710 1.00 0.00 H new ATOM 591 N LYS B 8 -7.045 3.354 3.753 1.00 0.00 N ATOM 592 CA LYS B 8 -6.475 2.908 2.494 1.00 0.00 C ATOM 593 C LYS B 8 -5.068 3.494 2.336 1.00 0.00 C ATOM 594 O LYS B 8 -4.898 4.714 2.287 1.00 0.00 O ATOM 595 CB LYS B 8 -7.361 3.349 1.300 1.00 0.00 C ATOM 596 CG LYS B 8 -6.992 2.665 -0.015 1.00 0.00 C ATOM 597 CD LYS B 8 -6.885 3.666 -1.156 1.00 0.00 C ATOM 598 CE LYS B 8 -8.256 4.069 -1.680 1.00 0.00 C ATOM 599 NZ LYS B 8 -8.862 3.009 -2.534 1.00 0.00 N ATOM 0 H LYS B 8 -7.778 4.058 3.663 1.00 0.00 H new ATOM 0 HA LYS B 8 -6.424 1.819 2.501 1.00 0.00 H new ATOM 0 HB2 LYS B 8 -8.404 3.134 1.532 1.00 0.00 H new ATOM 0 HB3 LYS B 8 -7.278 4.429 1.175 1.00 0.00 H new ATOM 0 HG2 LYS B 8 -6.043 2.141 0.100 1.00 0.00 H new ATOM 0 HG3 LYS B 8 -7.743 1.914 -0.258 1.00 0.00 H new ATOM 0 HD2 LYS B 8 -6.351 4.552 -0.814 1.00 0.00 H new ATOM 0 HD3 LYS B 8 -6.298 3.233 -1.966 1.00 0.00 H new ATOM 0 HE2 LYS B 8 -8.918 4.279 -0.840 1.00 0.00 H new ATOM 0 HE3 LYS B 8 -8.168 4.991 -2.255 1.00 0.00 H new ATOM 0 HZ1 LYS B 8 -9.452 3.450 -3.268 1.00 0.00 H new ATOM 0 HZ2 LYS B 8 -8.108 2.452 -2.984 1.00 0.00 H new ATOM 0 HZ3 LYS B 8 -9.450 2.384 -1.947 1.00 0.00 H new ATOM 613 N ARG B 9 -4.069 2.620 2.270 1.00 0.00 N ATOM 614 CA ARG B 9 -2.673 3.048 2.129 1.00 0.00 C ATOM 615 C ARG B 9 -2.023 2.403 0.908 1.00 0.00 C ATOM 616 O ARG B 9 -2.425 1.318 0.491 1.00 0.00 O ATOM 617 CB ARG B 9 -1.885 2.687 3.393 1.00 0.00 C ATOM 618 CG ARG B 9 -0.599 3.482 3.562 1.00 0.00 C ATOM 619 CD ARG B 9 -0.872 4.892 4.063 1.00 0.00 C ATOM 620 NE ARG B 9 -1.606 4.909 5.285 1.00 0.00 N ATOM 621 CZ ARG B 9 -1.048 4.881 6.476 1.00 0.00 C ATOM 622 NH1 ARG B 9 0.244 4.608 6.644 1.00 0.00 N ATOM 623 NH2 ARG B 9 -1.816 5.126 7.486 1.00 0.00 N ATOM 0 H ARG B 9 -4.196 1.609 2.312 1.00 0.00 H new ATOM 0 HA ARG B 9 -2.660 4.129 1.991 1.00 0.00 H new ATOM 0 HB2 ARG B 9 -2.519 2.850 4.264 1.00 0.00 H new ATOM 0 HB3 ARG B 9 -1.644 1.624 3.369 1.00 0.00 H new ATOM 0 HG2 ARG B 9 0.058 2.967 4.263 1.00 0.00 H new ATOM 0 HG3 ARG B 9 -0.073 3.530 2.609 1.00 0.00 H new ATOM 0 HD2 ARG B 9 0.075 5.412 4.206 1.00 0.00 H new ATOM 0 HD3 ARG B 9 -1.427 5.442 3.303 1.00 0.00 H new ATOM 0 HE ARG B 9 -2.624 4.945 5.233 1.00 0.00 H new ATOM 0 HH11 ARG B 9 0.833 4.412 5.835 1.00 0.00 H new ATOM 0 HH12 ARG B 9 0.645 4.595 7.582 1.00 0.00 H new ATOM 0 HH21 ARG B 9 -2.805 5.328 7.338 1.00 0.00 H new ATOM 0 HH22 ARG B 9 -1.434 5.117 8.432 1.00 0.00 H new ATOM 637 N CYS B 10 -1.018 3.075 0.333 1.00 0.00 N ATOM 638 CA CYS B 10 -0.331 2.542 -0.847 1.00 0.00 C ATOM 639 C CYS B 10 1.180 2.731 -0.778 1.00 0.00 C ATOM 640 O CYS B 10 1.676 3.859 -0.743 1.00 0.00 O ATOM 641 CB CYS B 10 -0.863 3.190 -2.133 1.00 0.00 C ATOM 642 SG CYS B 10 -2.678 3.352 -2.206 1.00 0.00 S ATOM 0 H CYS B 10 -0.667 3.975 0.660 1.00 0.00 H new ATOM 0 HA CYS B 10 -0.538 1.472 -0.862 1.00 0.00 H new ATOM 0 HB2 CYS B 10 -0.418 4.180 -2.236 1.00 0.00 H new ATOM 0 HB3 CYS B 10 -0.529 2.600 -2.987 1.00 0.00 H new ATOM 0 HG CYS B 10 -3.142 2.603 -3.161 1.00 0.00 H new ATOM 647 N PHE B 11 1.906 1.610 -0.800 1.00 0.00 N ATOM 648 CA PHE B 11 3.363 1.635 -0.783 1.00 0.00 C ATOM 649 C PHE B 11 3.913 1.057 -2.087 1.00 0.00 C ATOM 650 O PHE B 11 3.470 -0.001 -2.544 1.00 0.00 O ATOM 651 CB PHE B 11 3.937 0.835 0.408 1.00 0.00 C ATOM 652 CG PHE B 11 3.805 -0.654 0.259 1.00 0.00 C ATOM 653 CD1 PHE B 11 4.760 -1.375 -0.454 1.00 0.00 C ATOM 654 CD2 PHE B 11 2.738 -1.337 0.831 1.00 0.00 C ATOM 655 CE1 PHE B 11 4.650 -2.753 -0.593 1.00 0.00 C ATOM 656 CE2 PHE B 11 2.623 -2.715 0.698 1.00 0.00 C ATOM 657 CZ PHE B 11 3.581 -3.424 -0.014 1.00 0.00 C ATOM 0 H PHE B 11 1.503 0.673 -0.830 1.00 0.00 H new ATOM 0 HA PHE B 11 3.669 2.676 -0.676 1.00 0.00 H new ATOM 0 HB2 PHE B 11 4.991 1.087 0.528 1.00 0.00 H new ATOM 0 HB3 PHE B 11 3.429 1.146 1.321 1.00 0.00 H new ATOM 0 HD1 PHE B 11 5.595 -0.857 -0.903 1.00 0.00 H new ATOM 0 HD2 PHE B 11 1.990 -0.790 1.385 1.00 0.00 H new ATOM 0 HE1 PHE B 11 5.395 -3.301 -1.151 1.00 0.00 H new ATOM 0 HE2 PHE B 11 1.790 -3.234 1.148 1.00 0.00 H new ATOM 0 HZ PHE B 11 3.495 -4.496 -0.117 1.00 0.00 H new ATOM 667 N TYR B 12 4.905 1.724 -2.655 1.00 0.00 N ATOM 668 CA TYR B 12 5.555 1.248 -3.860 1.00 0.00 C ATOM 669 C TYR B 12 6.574 0.209 -3.440 1.00 0.00 C ATOM 670 O TYR B 12 7.238 0.390 -2.420 1.00 0.00 O ATOM 671 CB TYR B 12 6.262 2.392 -4.605 1.00 0.00 C ATOM 672 CG TYR B 12 5.355 3.047 -5.621 1.00 0.00 C ATOM 673 CD1 TYR B 12 4.543 4.131 -5.271 1.00 0.00 C ATOM 674 CD2 TYR B 12 5.282 2.582 -6.930 1.00 0.00 C ATOM 675 CE1 TYR B 12 3.705 4.724 -6.176 1.00 0.00 C ATOM 676 CE2 TYR B 12 4.452 3.167 -7.838 1.00 0.00 C ATOM 677 CZ TYR B 12 3.656 4.242 -7.473 1.00 0.00 C ATOM 678 OH TYR B 12 2.820 4.829 -8.395 1.00 0.00 O ATOM 0 H TYR B 12 5.278 2.603 -2.296 1.00 0.00 H new ATOM 0 HA TYR B 12 4.812 0.828 -4.538 1.00 0.00 H new ATOM 0 HB2 TYR B 12 6.601 3.138 -3.887 1.00 0.00 H new ATOM 0 HB3 TYR B 12 7.149 2.005 -5.106 1.00 0.00 H new ATOM 0 HD1 TYR B 12 4.578 4.510 -4.260 1.00 0.00 H new ATOM 0 HD2 TYR B 12 5.893 1.744 -7.231 1.00 0.00 H new ATOM 0 HE1 TYR B 12 3.088 5.560 -5.881 1.00 0.00 H new ATOM 0 HE2 TYR B 12 4.414 2.791 -8.850 1.00 0.00 H new ATOM 0 HH TYR B 12 2.909 4.370 -9.256 1.00 0.00 H new ATOM 688 N PHE B 13 6.719 -0.862 -4.202 1.00 0.00 N ATOM 689 CA PHE B 13 7.712 -1.878 -3.860 1.00 0.00 C ATOM 690 C PHE B 13 8.689 -2.016 -4.991 1.00 0.00 C ATOM 691 O PHE B 13 8.320 -2.379 -6.108 1.00 0.00 O ATOM 692 CB PHE B 13 7.089 -3.227 -3.547 1.00 0.00 C ATOM 693 CG PHE B 13 8.014 -4.112 -2.758 1.00 0.00 C ATOM 694 CD1 PHE B 13 8.092 -3.978 -1.381 1.00 0.00 C ATOM 695 CD2 PHE B 13 8.800 -5.083 -3.381 1.00 0.00 C ATOM 696 CE1 PHE B 13 8.919 -4.795 -0.633 1.00 0.00 C ATOM 697 CE2 PHE B 13 9.633 -5.905 -2.644 1.00 0.00 C ATOM 698 CZ PHE B 13 9.690 -5.768 -1.263 1.00 0.00 C ATOM 0 H PHE B 13 6.177 -1.053 -5.045 1.00 0.00 H new ATOM 0 HA PHE B 13 8.221 -1.548 -2.954 1.00 0.00 H new ATOM 0 HB2 PHE B 13 6.166 -3.078 -2.986 1.00 0.00 H new ATOM 0 HB3 PHE B 13 6.819 -3.725 -4.478 1.00 0.00 H new ATOM 0 HD1 PHE B 13 7.498 -3.224 -0.885 1.00 0.00 H new ATOM 0 HD2 PHE B 13 8.757 -5.194 -4.454 1.00 0.00 H new ATOM 0 HE1 PHE B 13 8.967 -4.679 0.440 1.00 0.00 H new ATOM 0 HE2 PHE B 13 10.237 -6.650 -3.140 1.00 0.00 H new ATOM 0 HZ PHE B 13 10.330 -6.414 -0.680 1.00 0.00 H new ATOM 708 N ASN B 14 9.938 -1.721 -4.693 1.00 0.00 N ATOM 709 CA ASN B 14 10.975 -1.801 -5.683 1.00 0.00 C ATOM 710 C ASN B 14 11.630 -3.161 -5.579 1.00 0.00 C ATOM 711 O ASN B 14 12.754 -3.265 -5.119 1.00 0.00 O ATOM 712 CB ASN B 14 12.009 -0.676 -5.499 1.00 0.00 C ATOM 713 CG ASN B 14 12.934 -0.504 -6.687 1.00 0.00 C ATOM 714 OD1 ASN B 14 14.141 -0.329 -6.531 1.00 0.00 O ATOM 715 ND2 ASN B 14 12.372 -0.547 -7.875 1.00 0.00 N ATOM 0 H ASN B 14 10.253 -1.424 -3.769 1.00 0.00 H new ATOM 0 HA ASN B 14 10.542 -1.674 -6.675 1.00 0.00 H new ATOM 0 HB2 ASN B 14 11.485 0.262 -5.318 1.00 0.00 H new ATOM 0 HB3 ASN B 14 12.606 -0.884 -4.611 1.00 0.00 H new ATOM 0 HD21 ASN B 14 12.942 -0.433 -8.713 1.00 0.00 H new ATOM 0 HD22 ASN B 14 11.366 -0.694 -7.958 1.00 0.00 H new ATOM 722 N ARG B 15 10.882 -4.199 -5.956 1.00 0.00 N ATOM 723 CA ARG B 15 11.344 -5.589 -5.859 1.00 0.00 C ATOM 724 C ARG B 15 12.820 -5.780 -6.235 1.00 0.00 C ATOM 725 O ARG B 15 13.441 -6.732 -5.753 1.00 0.00 O ATOM 726 CB ARG B 15 10.423 -6.546 -6.639 1.00 0.00 C ATOM 727 CG ARG B 15 11.146 -7.563 -7.511 1.00 0.00 C ATOM 728 CD ARG B 15 10.312 -8.827 -7.701 1.00 0.00 C ATOM 729 NE ARG B 15 8.967 -8.533 -8.199 1.00 0.00 N ATOM 730 CZ ARG B 15 8.681 -8.258 -9.475 1.00 0.00 C ATOM 731 NH1 ARG B 15 9.642 -8.234 -10.396 1.00 0.00 N ATOM 732 NH2 ARG B 15 7.426 -8.007 -9.831 1.00 0.00 N ATOM 0 H ARG B 15 9.941 -4.103 -6.337 1.00 0.00 H new ATOM 0 HA ARG B 15 11.281 -5.849 -4.802 1.00 0.00 H new ATOM 0 HB2 ARG B 15 9.794 -7.081 -5.928 1.00 0.00 H new ATOM 0 HB3 ARG B 15 9.760 -5.955 -7.270 1.00 0.00 H new ATOM 0 HG2 ARG B 15 11.365 -7.121 -8.483 1.00 0.00 H new ATOM 0 HG3 ARG B 15 12.102 -7.821 -7.055 1.00 0.00 H new ATOM 0 HD2 ARG B 15 10.819 -9.493 -8.400 1.00 0.00 H new ATOM 0 HD3 ARG B 15 10.238 -9.357 -6.752 1.00 0.00 H new ATOM 0 HE ARG B 15 8.198 -8.538 -7.528 1.00 0.00 H new ATOM 0 HH11 ARG B 15 10.608 -8.427 -10.130 1.00 0.00 H new ATOM 0 HH12 ARG B 15 9.412 -8.023 -11.367 1.00 0.00 H new ATOM 0 HH21 ARG B 15 6.684 -8.025 -9.131 1.00 0.00 H new ATOM 0 HH22 ARG B 15 7.204 -7.797 -10.804 1.00 0.00 H new ATOM 746 N ILE B 16 13.425 -4.873 -7.022 1.00 0.00 N ATOM 747 CA ILE B 16 14.804 -4.982 -7.325 1.00 0.00 C ATOM 748 C ILE B 16 15.586 -4.822 -6.053 1.00 0.00 C ATOM 749 O ILE B 16 16.431 -5.639 -5.686 1.00 0.00 O ATOM 750 CB ILE B 16 15.204 -3.895 -8.270 1.00 0.00 C ATOM 751 CG1 ILE B 16 14.684 -4.186 -9.671 1.00 0.00 C ATOM 752 CG2 ILE B 16 16.692 -3.811 -8.218 1.00 0.00 C ATOM 753 CD1 ILE B 16 13.923 -5.489 -9.860 1.00 0.00 C ATOM 0 H ILE B 16 12.956 -4.071 -7.443 1.00 0.00 H new ATOM 0 HA ILE B 16 15.002 -5.952 -7.782 1.00 0.00 H new ATOM 0 HB ILE B 16 14.771 -2.935 -7.988 1.00 0.00 H new ATOM 0 HG12 ILE B 16 14.032 -3.365 -9.969 1.00 0.00 H new ATOM 0 HG13 ILE B 16 15.532 -4.185 -10.356 1.00 0.00 H new ATOM 0 HG21 ILE B 16 17.036 -3.028 -8.894 1.00 0.00 H new ATOM 0 HG22 ILE B 16 17.008 -3.577 -7.201 1.00 0.00 H new ATOM 0 HG23 ILE B 16 17.121 -4.766 -8.521 1.00 0.00 H new ATOM 0 HD11 ILE B 16 13.607 -5.578 -10.899 1.00 0.00 H new ATOM 0 HD12 ILE B 16 14.570 -6.328 -9.604 1.00 0.00 H new ATOM 0 HD13 ILE B 16 13.047 -5.496 -9.212 1.00 0.00 H new ATOM 765 N THR B 17 15.239 -3.745 -5.385 1.00 0.00 N ATOM 766 CA THR B 17 15.810 -3.383 -4.131 1.00 0.00 C ATOM 767 C THR B 17 14.859 -3.763 -3.022 1.00 0.00 C ATOM 768 O THR B 17 14.956 -3.261 -1.899 1.00 0.00 O ATOM 769 CB THR B 17 16.111 -1.904 -4.183 1.00 0.00 C ATOM 770 OG1 THR B 17 14.938 -1.131 -4.013 1.00 0.00 O ATOM 771 CG2 THR B 17 16.738 -1.579 -5.511 1.00 0.00 C ATOM 0 H THR B 17 14.533 -3.088 -5.717 1.00 0.00 H new ATOM 0 HA THR B 17 16.741 -3.913 -3.930 1.00 0.00 H new ATOM 0 HB THR B 17 16.794 -1.662 -3.369 1.00 0.00 H new ATOM 0 HG1 THR B 17 14.665 -0.757 -4.877 1.00 0.00 H new ATOM 0 HG21 THR B 17 16.959 -0.513 -5.558 1.00 0.00 H new ATOM 0 HG22 THR B 17 17.662 -2.146 -5.626 1.00 0.00 H new ATOM 0 HG23 THR B 17 16.048 -1.842 -6.313 1.00 0.00 H new ATOM 779 N GLY B 18 13.890 -4.617 -3.411 1.00 0.00 N ATOM 780 CA GLY B 18 12.799 -5.039 -2.545 1.00 0.00 C ATOM 781 C GLY B 18 12.374 -3.929 -1.608 1.00 0.00 C ATOM 782 O GLY B 18 11.894 -4.166 -0.499 1.00 0.00 O ATOM 0 H GLY B 18 13.853 -5.029 -4.343 1.00 0.00 H new ATOM 0 HA2 GLY B 18 11.949 -5.349 -3.153 1.00 0.00 H new ATOM 0 HA3 GLY B 18 13.109 -5.908 -1.965 1.00 0.00 H new ATOM 786 N LYS B 19 12.600 -2.706 -2.077 1.00 0.00 N ATOM 787 CA LYS B 19 12.304 -1.503 -1.339 1.00 0.00 C ATOM 788 C LYS B 19 10.832 -1.213 -1.239 1.00 0.00 C ATOM 789 O LYS B 19 10.033 -1.663 -2.052 1.00 0.00 O ATOM 790 CB LYS B 19 12.945 -0.325 -2.021 1.00 0.00 C ATOM 791 CG LYS B 19 14.282 0.034 -1.453 1.00 0.00 C ATOM 792 CD LYS B 19 14.801 1.348 -2.017 1.00 0.00 C ATOM 793 CE LYS B 19 14.868 2.430 -0.949 1.00 0.00 C ATOM 794 NZ LYS B 19 16.183 3.131 -0.946 1.00 0.00 N ATOM 0 H LYS B 19 13.001 -2.530 -2.998 1.00 0.00 H new ATOM 0 HA LYS B 19 12.693 -1.661 -0.333 1.00 0.00 H new ATOM 0 HB2 LYS B 19 13.057 -0.545 -3.083 1.00 0.00 H new ATOM 0 HB3 LYS B 19 12.282 0.536 -1.942 1.00 0.00 H new ATOM 0 HG2 LYS B 19 14.208 0.108 -0.368 1.00 0.00 H new ATOM 0 HG3 LYS B 19 14.995 -0.762 -1.670 1.00 0.00 H new ATOM 0 HD2 LYS B 19 15.793 1.195 -2.443 1.00 0.00 H new ATOM 0 HD3 LYS B 19 14.152 1.677 -2.829 1.00 0.00 H new ATOM 0 HE2 LYS B 19 14.071 3.155 -1.117 1.00 0.00 H new ATOM 0 HE3 LYS B 19 14.693 1.984 0.030 1.00 0.00 H new ATOM 0 HZ1 LYS B 19 16.186 3.860 -0.204 1.00 0.00 H new ATOM 0 HZ2 LYS B 19 16.942 2.445 -0.760 1.00 0.00 H new ATOM 0 HZ3 LYS B 19 16.340 3.579 -1.872 1.00 0.00 H new ATOM 808 N ARG B 20 10.503 -0.402 -0.253 1.00 0.00 N ATOM 809 CA ARG B 20 9.149 0.036 -0.051 1.00 0.00 C ATOM 810 C ARG B 20 9.094 1.474 0.374 1.00 0.00 C ATOM 811 O ARG B 20 9.864 1.933 1.221 1.00 0.00 O ATOM 812 CB ARG B 20 8.420 -0.807 0.963 1.00 0.00 C ATOM 813 CG ARG B 20 8.907 -0.636 2.398 1.00 0.00 C ATOM 814 CD ARG B 20 10.105 -1.528 2.690 1.00 0.00 C ATOM 815 NE ARG B 20 10.609 -1.348 4.052 1.00 0.00 N ATOM 816 CZ ARG B 20 11.785 -1.814 4.482 1.00 0.00 C ATOM 817 NH1 ARG B 20 12.585 -2.491 3.661 1.00 0.00 N ATOM 818 NH2 ARG B 20 12.162 -1.601 5.738 1.00 0.00 N ATOM 0 H ARG B 20 11.169 -0.033 0.425 1.00 0.00 H new ATOM 0 HA ARG B 20 8.651 -0.075 -1.014 1.00 0.00 H new ATOM 0 HB2 ARG B 20 7.358 -0.564 0.922 1.00 0.00 H new ATOM 0 HB3 ARG B 20 8.518 -1.856 0.682 1.00 0.00 H new ATOM 0 HG2 ARG B 20 9.177 0.406 2.570 1.00 0.00 H new ATOM 0 HG3 ARG B 20 8.098 -0.874 3.089 1.00 0.00 H new ATOM 0 HD2 ARG B 20 9.824 -2.571 2.543 1.00 0.00 H new ATOM 0 HD3 ARG B 20 10.901 -1.309 1.978 1.00 0.00 H new ATOM 0 HE ARG B 20 10.027 -0.835 4.714 1.00 0.00 H new ATOM 0 HH11 ARG B 20 12.302 -2.657 2.695 1.00 0.00 H new ATOM 0 HH12 ARG B 20 13.481 -2.843 3.998 1.00 0.00 H new ATOM 0 HH21 ARG B 20 11.554 -1.083 6.372 1.00 0.00 H new ATOM 0 HH22 ARG B 20 13.059 -1.956 6.068 1.00 0.00 H new ATOM 832 N GLN B 21 8.169 2.175 -0.230 1.00 0.00 N ATOM 833 CA GLN B 21 7.965 3.566 0.054 1.00 0.00 C ATOM 834 C GLN B 21 6.532 3.927 -0.246 1.00 0.00 C ATOM 835 O GLN B 21 5.969 3.433 -1.215 1.00 0.00 O ATOM 836 CB GLN B 21 8.882 4.417 -0.795 1.00 0.00 C ATOM 837 CG GLN B 21 9.678 3.631 -1.798 1.00 0.00 C ATOM 838 CD GLN B 21 10.772 4.432 -2.451 1.00 0.00 C ATOM 839 OE1 GLN B 21 11.943 4.306 -2.092 1.00 0.00 O ATOM 840 NE2 GLN B 21 10.414 5.259 -3.410 1.00 0.00 N ATOM 0 H GLN B 21 7.537 1.793 -0.933 1.00 0.00 H new ATOM 0 HA GLN B 21 8.186 3.750 1.105 1.00 0.00 H new ATOM 0 HB2 GLN B 21 8.287 5.163 -1.321 1.00 0.00 H new ATOM 0 HB3 GLN B 21 9.568 4.958 -0.143 1.00 0.00 H new ATOM 0 HG2 GLN B 21 10.117 2.765 -1.304 1.00 0.00 H new ATOM 0 HG3 GLN B 21 9.006 3.252 -2.568 1.00 0.00 H new ATOM 0 HE21 GLN B 21 9.433 5.335 -3.678 1.00 0.00 H new ATOM 0 HE22 GLN B 21 11.118 5.824 -3.885 1.00 0.00 H new ATOM 849 N PHE B 22 5.947 4.820 0.528 1.00 0.00 N ATOM 850 CA PHE B 22 4.578 5.253 0.249 1.00 0.00 C ATOM 851 C PHE B 22 4.620 6.322 -0.851 1.00 0.00 C ATOM 852 O PHE B 22 3.950 7.354 -0.771 1.00 0.00 O ATOM 853 CB PHE B 22 3.947 5.832 1.508 1.00 0.00 C ATOM 854 CG PHE B 22 3.677 4.811 2.580 1.00 0.00 C ATOM 855 CD1 PHE B 22 2.812 3.744 2.348 1.00 0.00 C ATOM 856 CD2 PHE B 22 4.291 4.910 3.826 1.00 0.00 C ATOM 857 CE1 PHE B 22 2.567 2.805 3.331 1.00 0.00 C ATOM 858 CE2 PHE B 22 4.048 3.972 4.811 1.00 0.00 C ATOM 859 CZ PHE B 22 3.185 2.922 4.560 1.00 0.00 C ATOM 0 H PHE B 22 6.381 5.257 1.341 1.00 0.00 H new ATOM 0 HA PHE B 22 3.980 4.402 -0.079 1.00 0.00 H new ATOM 0 HB2 PHE B 22 4.605 6.602 1.911 1.00 0.00 H new ATOM 0 HB3 PHE B 22 3.010 6.321 1.241 1.00 0.00 H new ATOM 0 HD1 PHE B 22 2.327 3.650 1.388 1.00 0.00 H new ATOM 0 HD2 PHE B 22 4.965 5.730 4.025 1.00 0.00 H new ATOM 0 HE1 PHE B 22 1.894 1.982 3.139 1.00 0.00 H new ATOM 0 HE2 PHE B 22 4.531 4.059 5.773 1.00 0.00 H new ATOM 0 HZ PHE B 22 2.993 2.189 5.330 1.00 0.00 H new ATOM 869 N GLU B 23 5.483 6.082 -1.837 1.00 0.00 N ATOM 870 CA GLU B 23 5.730 7.002 -2.924 1.00 0.00 C ATOM 871 C GLU B 23 5.971 6.337 -4.230 1.00 0.00 C ATOM 872 O GLU B 23 6.591 5.281 -4.295 1.00 0.00 O ATOM 873 CB GLU B 23 7.017 7.759 -2.623 1.00 0.00 C ATOM 874 CG GLU B 23 8.028 7.721 -3.773 1.00 0.00 C ATOM 875 CD GLU B 23 9.325 8.442 -3.456 1.00 0.00 C ATOM 876 OE1 GLU B 23 9.960 8.105 -2.433 1.00 0.00 O ATOM 877 OE2 GLU B 23 9.709 9.341 -4.234 1.00 0.00 O ATOM 0 H GLU B 23 6.035 5.226 -1.895 1.00 0.00 H new ATOM 0 HA GLU B 23 4.840 7.627 -2.999 1.00 0.00 H new ATOM 0 HB2 GLU B 23 6.775 8.797 -2.396 1.00 0.00 H new ATOM 0 HB3 GLU B 23 7.478 7.337 -1.730 1.00 0.00 H new ATOM 0 HG2 GLU B 23 8.249 6.682 -4.019 1.00 0.00 H new ATOM 0 HG3 GLU B 23 7.578 8.170 -4.658 1.00 0.00 H new ATOM 884 N ARG B 24 5.637 7.089 -5.262 1.00 0.00 N ATOM 885 CA ARG B 24 5.952 6.722 -6.601 1.00 0.00 C ATOM 886 C ARG B 24 7.337 7.297 -6.817 1.00 0.00 C ATOM 887 O ARG B 24 7.534 8.514 -6.874 1.00 0.00 O ATOM 888 CB ARG B 24 4.923 7.252 -7.562 1.00 0.00 C ATOM 889 CG ARG B 24 5.277 6.940 -8.975 1.00 0.00 C ATOM 890 CD ARG B 24 4.521 7.822 -9.946 1.00 0.00 C ATOM 891 NE ARG B 24 3.790 7.051 -10.947 1.00 0.00 N ATOM 892 CZ ARG B 24 2.508 6.686 -10.835 1.00 0.00 C ATOM 893 NH1 ARG B 24 1.797 7.023 -9.761 1.00 0.00 N ATOM 894 NH2 ARG B 24 1.935 5.984 -11.806 1.00 0.00 N ATOM 0 H ARG B 24 5.137 7.974 -5.178 1.00 0.00 H new ATOM 0 HA ARG B 24 5.942 5.646 -6.774 1.00 0.00 H new ATOM 0 HB2 ARG B 24 3.950 6.821 -7.327 1.00 0.00 H new ATOM 0 HB3 ARG B 24 4.832 8.331 -7.439 1.00 0.00 H new ATOM 0 HG2 ARG B 24 6.349 7.073 -9.120 1.00 0.00 H new ATOM 0 HG3 ARG B 24 5.055 5.894 -9.184 1.00 0.00 H new ATOM 0 HD2 ARG B 24 3.822 8.450 -9.393 1.00 0.00 H new ATOM 0 HD3 ARG B 24 5.222 8.490 -10.447 1.00 0.00 H new ATOM 0 HE ARG B 24 4.291 6.771 -11.790 1.00 0.00 H new ATOM 0 HH11 ARG B 24 2.229 7.565 -9.013 1.00 0.00 H new ATOM 0 HH12 ARG B 24 0.820 6.739 -9.686 1.00 0.00 H new ATOM 0 HH21 ARG B 24 2.472 5.725 -12.633 1.00 0.00 H new ATOM 0 HH22 ARG B 24 0.958 5.704 -11.724 1.00 0.00 H new ATOM 908 N PRO B 25 8.316 6.403 -6.841 1.00 0.00 N ATOM 909 CA PRO B 25 9.735 6.746 -6.937 1.00 0.00 C ATOM 910 C PRO B 25 10.084 7.660 -8.083 1.00 0.00 C ATOM 911 O PRO B 25 9.491 7.619 -9.163 1.00 0.00 O ATOM 912 CB PRO B 25 10.430 5.418 -7.016 1.00 0.00 C ATOM 913 CG PRO B 25 9.463 4.440 -6.458 1.00 0.00 C ATOM 914 CD PRO B 25 8.097 4.962 -6.728 1.00 0.00 C ATOM 0 HA PRO B 25 10.052 7.336 -6.077 1.00 0.00 H new ATOM 0 HB2 PRO B 25 10.691 5.171 -8.045 1.00 0.00 H new ATOM 0 HB3 PRO B 25 11.358 5.424 -6.444 1.00 0.00 H new ATOM 0 HG2 PRO B 25 9.598 3.461 -6.919 1.00 0.00 H new ATOM 0 HG3 PRO B 25 9.621 4.313 -5.387 1.00 0.00 H new ATOM 0 HD2 PRO B 25 7.678 4.544 -7.643 1.00 0.00 H new ATOM 0 HD3 PRO B 25 7.405 4.720 -5.921 1.00 0.00 H new ATOM 922 N SER B 26 11.065 8.499 -7.785 1.00 0.00 N ATOM 923 CA SER B 26 11.593 9.501 -8.697 1.00 0.00 C ATOM 924 C SER B 26 11.716 8.972 -10.075 1.00 0.00 C ATOM 925 O SER B 26 11.389 9.637 -11.061 1.00 0.00 O ATOM 926 CB SER B 26 12.945 9.951 -8.221 1.00 0.00 C ATOM 927 OG SER B 26 13.554 10.849 -9.135 1.00 0.00 O ATOM 0 H SER B 26 11.528 8.501 -6.876 1.00 0.00 H new ATOM 0 HA SER B 26 10.897 10.340 -8.712 1.00 0.00 H new ATOM 0 HB2 SER B 26 12.846 10.434 -7.249 1.00 0.00 H new ATOM 0 HB3 SER B 26 13.589 9.083 -8.081 1.00 0.00 H new ATOM 0 HG SER B 26 14.430 11.121 -8.791 1.00 0.00 H new ATOM 933 N ASP B 27 12.147 7.747 -10.103 1.00 0.00 N ATOM 934 CA ASP B 27 12.290 7.014 -11.325 1.00 0.00 C ATOM 935 C ASP B 27 13.442 7.520 -12.207 1.00 0.00 C ATOM 936 O ASP B 27 13.710 8.741 -12.210 1.00 0.00 O ATOM 937 CB ASP B 27 10.952 7.096 -12.010 1.00 0.00 C ATOM 938 CG ASP B 27 11.019 7.421 -13.492 1.00 0.00 C ATOM 939 OD1 ASP B 27 11.128 6.477 -14.302 1.00 0.00 O ATOM 940 OD2 ASP B 27 10.962 8.619 -13.841 1.00 0.00 O ATOM 941 OXT ASP B 27 14.066 6.681 -12.889 1.00 0.00 O ATOM 0 H ASP B 27 12.412 7.223 -9.269 1.00 0.00 H new ATOM 0 HA ASP B 27 12.566 5.979 -11.122 1.00 0.00 H new ATOM 0 HB2 ASP B 27 10.435 6.145 -11.883 1.00 0.00 H new ATOM 0 HB3 ASP B 27 10.349 7.856 -11.512 1.00 0.00 H new