USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 315 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 19 ASN : amide:sc= -7.79! C(o=-8.8!,f=-24!) USER MOD Set 1.2: A 22 SER OG : rot 72:sc= -1.04! USER MOD Single : A 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -0.218 X(o=-0.22,f=-0.14) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -1.32 K(o=-1.3,f=-6!) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.0453 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 HIS :FLIP no HD1:sc= -2.21 F(o=-4.2!,f=-2.2) USER MOD Single : A 39 HIS :FLIP no HD1:sc= -0.946 F(o=-2.1,f=-0.95) USER MOD Single : A 42 GLN : amide:sc= -0.301 K(o=-0.3,f=-2.9!) USER MOD Single : A 43 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -4.908 -0.873 -14.509 1.00 0.00 N ATOM 2 CA GLU A 1 -5.021 -2.179 -15.220 1.00 0.00 C ATOM 3 C GLU A 1 -5.361 -3.281 -14.211 1.00 0.00 C ATOM 4 O GLU A 1 -4.680 -3.444 -13.219 1.00 0.00 O ATOM 5 CB GLU A 1 -3.689 -2.504 -15.899 1.00 0.00 C ATOM 6 CG GLU A 1 -3.740 -2.061 -17.364 1.00 0.00 C ATOM 7 CD GLU A 1 -2.323 -1.757 -17.853 1.00 0.00 C ATOM 8 OE1 GLU A 1 -1.598 -2.698 -18.129 1.00 0.00 O ATOM 9 OE2 GLU A 1 -1.988 -0.587 -17.943 1.00 0.00 O ATOM 0 H1 GLU A 1 -4.677 -0.124 -15.193 1.00 0.00 H new ATOM 0 H2 GLU A 1 -5.812 -0.651 -14.045 1.00 0.00 H new ATOM 0 H3 GLU A 1 -4.156 -0.931 -13.793 1.00 0.00 H new ATOM 0 HA GLU A 1 -5.808 -2.118 -15.971 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -2.873 -1.998 -15.383 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -3.489 -3.574 -15.838 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -4.188 -2.844 -17.977 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -4.369 -1.177 -17.466 1.00 0.00 H new ATOM 18 N PRO A 2 -6.411 -4.004 -14.501 1.00 0.00 N ATOM 19 CA PRO A 2 -6.807 -5.089 -13.577 1.00 0.00 C ATOM 20 C PRO A 2 -5.822 -6.258 -13.681 1.00 0.00 C ATOM 21 O PRO A 2 -6.037 -7.199 -14.418 1.00 0.00 O ATOM 22 CB PRO A 2 -8.205 -5.529 -14.027 1.00 0.00 C ATOM 23 CG PRO A 2 -8.595 -4.670 -15.248 1.00 0.00 C ATOM 24 CD PRO A 2 -7.435 -3.706 -15.527 1.00 0.00 C ATOM 0 HA PRO A 2 -6.806 -4.756 -12.539 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -8.208 -6.588 -14.287 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -8.926 -5.397 -13.220 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -8.785 -5.302 -16.116 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -9.513 -4.117 -15.049 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -7.037 -3.852 -16.531 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -7.764 -2.669 -15.462 1.00 0.00 H new ATOM 32 N VAL A 3 -4.745 -6.207 -12.945 1.00 0.00 N ATOM 33 CA VAL A 3 -3.751 -7.316 -13.000 1.00 0.00 C ATOM 34 C VAL A 3 -2.856 -7.258 -11.761 1.00 0.00 C ATOM 35 O VAL A 3 -1.660 -7.064 -11.856 1.00 0.00 O ATOM 36 CB VAL A 3 -2.889 -7.169 -14.256 1.00 0.00 C ATOM 37 CG1 VAL A 3 -3.599 -7.823 -15.443 1.00 0.00 C ATOM 38 CG2 VAL A 3 -2.669 -5.684 -14.551 1.00 0.00 C ATOM 0 H VAL A 3 -4.511 -5.445 -12.308 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.275 -8.271 -13.029 1.00 0.00 H new ATOM 0 HB VAL A 3 -1.927 -7.656 -14.095 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -2.985 -7.718 -16.337 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -3.758 -8.881 -15.234 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -4.561 -7.337 -15.605 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -2.055 -5.578 -15.445 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -3.632 -5.198 -14.712 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -2.163 -5.216 -13.706 1.00 0.00 H new ATOM 48 N ASP A 4 -3.426 -7.421 -10.599 1.00 0.00 N ATOM 49 CA ASP A 4 -2.610 -7.373 -9.354 1.00 0.00 C ATOM 50 C ASP A 4 -3.251 -8.254 -8.288 1.00 0.00 C ATOM 51 O ASP A 4 -4.457 -8.291 -8.147 1.00 0.00 O ATOM 52 CB ASP A 4 -2.532 -5.932 -8.847 1.00 0.00 C ATOM 53 CG ASP A 4 -1.067 -5.528 -8.675 1.00 0.00 C ATOM 54 OD1 ASP A 4 -0.269 -5.893 -9.525 1.00 0.00 O ATOM 55 OD2 ASP A 4 -0.767 -4.862 -7.699 1.00 0.00 O ATOM 0 H ASP A 4 -4.423 -7.586 -10.458 1.00 0.00 H new ATOM 0 HA ASP A 4 -1.605 -7.737 -9.568 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -3.025 -5.261 -9.551 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -3.059 -5.841 -7.897 1.00 0.00 H new ATOM 60 N PRO A 5 -2.406 -8.936 -7.573 1.00 0.00 N ATOM 61 CA PRO A 5 -2.905 -9.826 -6.506 1.00 0.00 C ATOM 62 C PRO A 5 -3.950 -9.099 -5.654 1.00 0.00 C ATOM 63 O PRO A 5 -5.056 -9.571 -5.474 1.00 0.00 O ATOM 64 CB PRO A 5 -1.677 -10.177 -5.662 1.00 0.00 C ATOM 65 CG PRO A 5 -0.458 -9.460 -6.281 1.00 0.00 C ATOM 66 CD PRO A 5 -0.952 -8.687 -7.507 1.00 0.00 C ATOM 0 HA PRO A 5 -3.386 -10.717 -6.910 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -1.821 -9.862 -4.629 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -1.519 -11.255 -5.647 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -0.004 -8.782 -5.558 1.00 0.00 H new ATOM 0 HG3 PRO A 5 0.307 -10.182 -6.566 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -0.741 -7.622 -7.411 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -0.454 -9.030 -8.414 1.00 0.00 H new ATOM 74 N CYS A 6 -3.612 -7.954 -5.129 1.00 0.00 N ATOM 75 CA CYS A 6 -4.588 -7.201 -4.292 1.00 0.00 C ATOM 76 C CYS A 6 -5.355 -6.215 -5.175 1.00 0.00 C ATOM 77 O CYS A 6 -5.535 -5.065 -4.829 1.00 0.00 O ATOM 78 CB CYS A 6 -3.841 -6.437 -3.198 1.00 0.00 C ATOM 79 SG CYS A 6 -4.640 -6.742 -1.601 1.00 0.00 S ATOM 0 H CYS A 6 -2.702 -7.507 -5.243 1.00 0.00 H new ATOM 0 HA CYS A 6 -5.288 -7.897 -3.830 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.799 -6.755 -3.163 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.841 -5.370 -3.419 1.00 0.00 H new ATOM 84 N PHE A 7 -5.807 -6.662 -6.313 1.00 0.00 N ATOM 85 CA PHE A 7 -6.564 -5.762 -7.226 1.00 0.00 C ATOM 86 C PHE A 7 -7.749 -5.148 -6.464 1.00 0.00 C ATOM 87 O PHE A 7 -8.289 -4.132 -6.855 1.00 0.00 O ATOM 88 CB PHE A 7 -7.042 -6.585 -8.443 1.00 0.00 C ATOM 89 CG PHE A 7 -8.484 -6.275 -8.788 1.00 0.00 C ATOM 90 CD1 PHE A 7 -9.517 -6.982 -8.163 1.00 0.00 C ATOM 91 CD2 PHE A 7 -8.784 -5.285 -9.731 1.00 0.00 C ATOM 92 CE1 PHE A 7 -10.851 -6.699 -8.479 1.00 0.00 C ATOM 93 CE2 PHE A 7 -10.118 -5.002 -10.049 1.00 0.00 C ATOM 94 CZ PHE A 7 -11.152 -5.709 -9.423 1.00 0.00 C ATOM 0 H PHE A 7 -5.684 -7.616 -6.651 1.00 0.00 H new ATOM 0 HA PHE A 7 -5.932 -4.948 -7.581 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.406 -6.370 -9.302 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -6.938 -7.649 -8.228 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -9.285 -7.747 -7.436 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -7.986 -4.739 -10.213 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -11.648 -7.244 -7.995 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -10.349 -4.239 -10.777 1.00 0.00 H new ATOM 0 HZ PHE A 7 -12.181 -5.491 -9.668 1.00 0.00 H new ATOM 104 N ARG A 8 -8.156 -5.758 -5.387 1.00 0.00 N ATOM 105 CA ARG A 8 -9.305 -5.207 -4.611 1.00 0.00 C ATOM 106 C ARG A 8 -9.133 -3.696 -4.442 1.00 0.00 C ATOM 107 O ARG A 8 -10.090 -2.949 -4.444 1.00 0.00 O ATOM 108 CB ARG A 8 -9.358 -5.873 -3.235 1.00 0.00 C ATOM 109 CG ARG A 8 -9.981 -7.263 -3.365 1.00 0.00 C ATOM 110 CD ARG A 8 -9.736 -8.055 -2.082 1.00 0.00 C ATOM 111 NE ARG A 8 -10.133 -7.230 -0.906 1.00 0.00 N ATOM 112 CZ ARG A 8 -10.289 -7.790 0.261 1.00 0.00 C ATOM 113 NH1 ARG A 8 -9.640 -8.883 0.552 1.00 0.00 N ATOM 114 NH2 ARG A 8 -11.096 -7.257 1.138 1.00 0.00 N ATOM 0 H ARG A 8 -7.745 -6.612 -5.010 1.00 0.00 H new ATOM 0 HA ARG A 8 -10.233 -5.407 -5.147 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -8.354 -5.950 -2.818 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -9.943 -5.263 -2.546 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -11.051 -7.177 -3.553 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -9.549 -7.788 -4.217 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -10.309 -8.982 -2.099 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -8.684 -8.331 -2.008 1.00 0.00 H new ATOM 0 HE ARG A 8 -10.283 -6.227 -1.014 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -9.010 -9.300 -0.133 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -9.762 -9.321 1.465 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -11.604 -6.403 0.910 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -11.218 -7.695 2.051 1.00 0.00 H new ATOM 128 N ALA A 9 -7.920 -3.240 -4.296 1.00 0.00 N ATOM 129 CA ALA A 9 -7.690 -1.778 -4.128 1.00 0.00 C ATOM 130 C ALA A 9 -6.292 -1.419 -4.633 1.00 0.00 C ATOM 131 O ALA A 9 -5.658 -0.508 -4.138 1.00 0.00 O ATOM 132 CB ALA A 9 -7.808 -1.413 -2.647 1.00 0.00 C ATOM 0 H ALA A 9 -7.078 -3.816 -4.286 1.00 0.00 H new ATOM 0 HA ALA A 9 -8.434 -1.224 -4.700 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -7.640 -0.343 -2.521 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -8.805 -1.668 -2.288 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -7.063 -1.967 -2.075 1.00 0.00 H new ATOM 138 N ASN A 10 -5.806 -2.127 -5.617 1.00 0.00 N ATOM 139 CA ASN A 10 -4.449 -1.823 -6.153 1.00 0.00 C ATOM 140 C ASN A 10 -3.436 -1.832 -5.007 1.00 0.00 C ATOM 141 O ASN A 10 -3.242 -0.841 -4.331 1.00 0.00 O ATOM 142 CB ASN A 10 -4.462 -0.444 -6.815 1.00 0.00 C ATOM 143 CG ASN A 10 -5.805 -0.227 -7.512 1.00 0.00 C ATOM 144 OD1 ASN A 10 -6.077 -0.827 -8.533 1.00 0.00 O ATOM 145 ND2 ASN A 10 -6.665 0.613 -7.001 1.00 0.00 N ATOM 0 H ASN A 10 -6.290 -2.901 -6.072 1.00 0.00 H new ATOM 0 HA ASN A 10 -4.169 -2.576 -6.889 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -4.299 0.332 -6.067 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -3.649 -0.367 -7.537 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -7.564 0.765 -7.459 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -6.438 1.117 -6.144 1.00 0.00 H new ATOM 152 N CYS A 11 -2.787 -2.942 -4.782 1.00 0.00 N ATOM 153 CA CYS A 11 -1.788 -3.011 -3.677 1.00 0.00 C ATOM 154 C CYS A 11 -0.656 -3.966 -4.066 1.00 0.00 C ATOM 155 O CYS A 11 -0.578 -4.428 -5.187 1.00 0.00 O ATOM 156 CB CYS A 11 -2.466 -3.521 -2.402 1.00 0.00 C ATOM 157 SG CYS A 11 -4.161 -2.890 -2.315 1.00 0.00 S ATOM 0 H CYS A 11 -2.905 -3.804 -5.315 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.380 -2.016 -3.499 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.473 -4.611 -2.394 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.903 -3.199 -1.526 1.00 0.00 H new ATOM 162 N GLU A 12 0.221 -4.263 -3.147 1.00 0.00 N ATOM 163 CA GLU A 12 1.348 -5.188 -3.457 1.00 0.00 C ATOM 164 C GLU A 12 1.909 -5.752 -2.150 1.00 0.00 C ATOM 165 O GLU A 12 3.056 -6.145 -2.073 1.00 0.00 O ATOM 166 CB GLU A 12 2.448 -4.425 -4.198 1.00 0.00 C ATOM 167 CG GLU A 12 3.381 -5.420 -4.890 1.00 0.00 C ATOM 168 CD GLU A 12 2.824 -5.768 -6.272 1.00 0.00 C ATOM 169 OE1 GLU A 12 2.652 -4.858 -7.066 1.00 0.00 O ATOM 170 OE2 GLU A 12 2.578 -6.939 -6.512 1.00 0.00 O ATOM 0 H GLU A 12 0.206 -3.904 -2.192 1.00 0.00 H new ATOM 0 HA GLU A 12 0.990 -6.004 -4.085 1.00 0.00 H new ATOM 0 HB2 GLU A 12 2.007 -3.752 -4.933 1.00 0.00 H new ATOM 0 HB3 GLU A 12 3.012 -3.808 -3.499 1.00 0.00 H new ATOM 0 HG2 GLU A 12 4.379 -4.992 -4.986 1.00 0.00 H new ATOM 0 HG3 GLU A 12 3.478 -6.323 -4.288 1.00 0.00 H new ATOM 177 N TYR A 13 1.105 -5.790 -1.123 1.00 0.00 N ATOM 178 CA TYR A 13 1.577 -6.323 0.185 1.00 0.00 C ATOM 179 C TYR A 13 0.429 -6.220 1.199 1.00 0.00 C ATOM 180 O TYR A 13 -0.652 -6.719 0.963 1.00 0.00 O ATOM 181 CB TYR A 13 2.786 -5.508 0.653 1.00 0.00 C ATOM 182 CG TYR A 13 3.550 -6.285 1.701 1.00 0.00 C ATOM 183 CD1 TYR A 13 4.138 -7.511 1.372 1.00 0.00 C ATOM 184 CD2 TYR A 13 3.671 -5.779 3.001 1.00 0.00 C ATOM 185 CE1 TYR A 13 4.848 -8.229 2.341 1.00 0.00 C ATOM 186 CE2 TYR A 13 4.381 -6.496 3.970 1.00 0.00 C ATOM 187 CZ TYR A 13 4.969 -7.722 3.640 1.00 0.00 C ATOM 188 OH TYR A 13 5.670 -8.431 4.595 1.00 0.00 O ATOM 0 H TYR A 13 0.136 -5.473 -1.135 1.00 0.00 H new ATOM 0 HA TYR A 13 1.877 -7.367 0.089 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.436 -5.285 -0.193 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.456 -4.553 1.063 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.044 -7.903 0.370 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.215 -4.834 3.256 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.303 -9.175 2.086 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.475 -6.104 4.972 1.00 0.00 H new ATOM 0 HH TYR A 13 5.659 -7.938 5.442 1.00 0.00 H new ATOM 198 N GLN A 14 0.633 -5.574 2.319 1.00 0.00 N ATOM 199 CA GLN A 14 -0.473 -5.455 3.307 1.00 0.00 C ATOM 200 C GLN A 14 -1.645 -4.723 2.653 1.00 0.00 C ATOM 201 O GLN A 14 -1.472 -3.710 2.007 1.00 0.00 O ATOM 202 CB GLN A 14 0.008 -4.666 4.527 1.00 0.00 C ATOM 203 CG GLN A 14 -0.416 -5.395 5.803 1.00 0.00 C ATOM 204 CD GLN A 14 0.422 -6.664 5.969 1.00 0.00 C ATOM 205 OE1 GLN A 14 0.581 -7.427 5.038 1.00 0.00 O ATOM 206 NE2 GLN A 14 0.968 -6.923 7.126 1.00 0.00 N ATOM 0 H GLN A 14 1.510 -5.129 2.587 1.00 0.00 H new ATOM 0 HA GLN A 14 -0.789 -6.448 3.627 1.00 0.00 H new ATOM 0 HB2 GLN A 14 1.092 -4.558 4.500 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -0.413 -3.661 4.513 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.284 -4.744 6.667 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.475 -5.650 5.754 1.00 0.00 H new ATOM 0 HE21 GLN A 14 0.834 -6.282 7.908 1.00 0.00 H new ATOM 0 HE22 GLN A 14 1.528 -7.766 7.248 1.00 0.00 H new ATOM 215 N CYS A 15 -2.835 -5.232 2.807 1.00 0.00 N ATOM 216 CA CYS A 15 -4.008 -4.565 2.181 1.00 0.00 C ATOM 217 C CYS A 15 -5.036 -4.208 3.256 1.00 0.00 C ATOM 218 O CYS A 15 -5.566 -5.066 3.933 1.00 0.00 O ATOM 219 CB CYS A 15 -4.643 -5.511 1.162 1.00 0.00 C ATOM 220 SG CYS A 15 -3.574 -5.633 -0.293 1.00 0.00 S ATOM 0 H CYS A 15 -3.045 -6.078 3.337 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.681 -3.653 1.681 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.787 -6.497 1.605 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.628 -5.144 0.873 1.00 0.00 H new ATOM 225 N GLN A 16 -5.324 -2.945 3.409 1.00 0.00 N ATOM 226 CA GLN A 16 -6.322 -2.523 4.430 1.00 0.00 C ATOM 227 C GLN A 16 -7.341 -1.597 3.769 1.00 0.00 C ATOM 228 O GLN A 16 -7.524 -0.472 4.187 1.00 0.00 O ATOM 229 CB GLN A 16 -5.613 -1.780 5.564 1.00 0.00 C ATOM 230 CG GLN A 16 -4.265 -2.446 5.846 1.00 0.00 C ATOM 231 CD GLN A 16 -3.709 -1.932 7.177 1.00 0.00 C ATOM 232 OE1 GLN A 16 -3.078 -0.895 7.225 1.00 0.00 O ATOM 233 NE2 GLN A 16 -3.920 -2.619 8.266 1.00 0.00 N ATOM 0 H GLN A 16 -4.910 -2.185 2.869 1.00 0.00 H new ATOM 0 HA GLN A 16 -6.827 -3.398 4.839 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -5.464 -0.735 5.291 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -6.231 -1.790 6.462 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -4.383 -3.529 5.883 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -3.565 -2.229 5.039 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -4.450 -3.490 8.225 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -3.555 -2.285 9.158 1.00 0.00 H new ATOM 242 N PRO A 17 -7.965 -2.107 2.743 1.00 0.00 N ATOM 243 CA PRO A 17 -8.965 -1.293 2.023 1.00 0.00 C ATOM 244 C PRO A 17 -10.062 -0.820 2.981 1.00 0.00 C ATOM 245 O PRO A 17 -11.009 -1.531 3.254 1.00 0.00 O ATOM 246 CB PRO A 17 -9.555 -2.214 0.948 1.00 0.00 C ATOM 247 CG PRO A 17 -8.857 -3.586 1.075 1.00 0.00 C ATOM 248 CD PRO A 17 -7.847 -3.487 2.226 1.00 0.00 C ATOM 0 HA PRO A 17 -8.516 -0.401 1.587 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -10.632 -2.318 1.082 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -9.396 -1.794 -0.045 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -9.587 -4.371 1.273 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -8.353 -3.847 0.144 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -8.068 -4.217 3.005 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -6.834 -3.689 1.877 1.00 0.00 H new ATOM 256 N LEU A 18 -9.947 0.381 3.479 1.00 0.00 N ATOM 257 CA LEU A 18 -10.985 0.907 4.404 1.00 0.00 C ATOM 258 C LEU A 18 -10.453 2.148 5.116 1.00 0.00 C ATOM 259 O LEU A 18 -9.889 2.073 6.190 1.00 0.00 O ATOM 260 CB LEU A 18 -11.354 -0.152 5.439 1.00 0.00 C ATOM 261 CG LEU A 18 -10.083 -0.836 5.946 1.00 0.00 C ATOM 262 CD1 LEU A 18 -9.868 -0.488 7.420 1.00 0.00 C ATOM 263 CD2 LEU A 18 -10.220 -2.353 5.792 1.00 0.00 C ATOM 0 H LEU A 18 -9.177 1.020 3.283 1.00 0.00 H new ATOM 0 HA LEU A 18 -11.873 1.166 3.828 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -11.888 0.308 6.270 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -12.025 -0.889 4.997 1.00 0.00 H new ATOM 0 HG LEU A 18 -9.229 -0.490 5.364 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -8.962 -0.976 7.781 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -9.766 0.592 7.528 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -10.722 -0.832 8.003 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -9.314 -2.839 6.154 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -11.075 -2.702 6.372 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -10.369 -2.600 4.741 1.00 0.00 H new ATOM 275 N ASN A 19 -10.639 3.287 4.522 1.00 0.00 N ATOM 276 CA ASN A 19 -10.157 4.549 5.150 1.00 0.00 C ATOM 277 C ASN A 19 -11.346 5.487 5.366 1.00 0.00 C ATOM 278 O ASN A 19 -11.364 6.601 4.882 1.00 0.00 O ATOM 279 CB ASN A 19 -9.137 5.223 4.229 1.00 0.00 C ATOM 280 CG ASN A 19 -9.850 5.750 2.984 1.00 0.00 C ATOM 281 OD1 ASN A 19 -10.725 5.097 2.451 1.00 0.00 O ATOM 282 ND2 ASN A 19 -9.514 6.913 2.497 1.00 0.00 N ATOM 0 H ASN A 19 -11.107 3.403 3.623 1.00 0.00 H new ATOM 0 HA ASN A 19 -9.686 4.325 6.107 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -8.642 6.041 4.752 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -8.362 4.512 3.944 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -9.986 7.275 1.668 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -8.779 7.461 2.945 1.00 0.00 H new ATOM 289 N GLN A 20 -12.340 5.037 6.089 1.00 0.00 N ATOM 290 CA GLN A 20 -13.542 5.886 6.347 1.00 0.00 C ATOM 291 C GLN A 20 -14.511 5.796 5.164 1.00 0.00 C ATOM 292 O GLN A 20 -15.709 5.701 5.341 1.00 0.00 O ATOM 293 CB GLN A 20 -13.118 7.343 6.553 1.00 0.00 C ATOM 294 CG GLN A 20 -14.195 8.080 7.352 1.00 0.00 C ATOM 295 CD GLN A 20 -13.536 8.906 8.458 1.00 0.00 C ATOM 296 OE1 GLN A 20 -13.545 8.518 9.609 1.00 0.00 O ATOM 297 NE2 GLN A 20 -12.961 10.038 8.155 1.00 0.00 N ATOM 0 H GLN A 20 -12.370 4.111 6.515 1.00 0.00 H new ATOM 0 HA GLN A 20 -14.040 5.526 7.247 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -12.166 7.384 7.082 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -12.969 7.829 5.589 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -14.771 8.730 6.693 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -14.894 7.365 7.785 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -12.954 10.364 7.188 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -12.519 10.597 8.885 1.00 0.00 H new ATOM 306 N THR A 21 -14.011 5.826 3.956 1.00 0.00 N ATOM 307 CA THR A 21 -14.922 5.745 2.778 1.00 0.00 C ATOM 308 C THR A 21 -14.139 5.296 1.540 1.00 0.00 C ATOM 309 O THR A 21 -14.482 5.636 0.425 1.00 0.00 O ATOM 310 CB THR A 21 -15.537 7.122 2.518 1.00 0.00 C ATOM 311 OG1 THR A 21 -14.926 8.079 3.371 1.00 0.00 O ATOM 312 CG2 THR A 21 -17.040 7.074 2.794 1.00 0.00 C ATOM 0 H THR A 21 -13.018 5.903 3.736 1.00 0.00 H new ATOM 0 HA THR A 21 -15.710 5.021 2.984 1.00 0.00 H new ATOM 0 HB THR A 21 -15.372 7.403 1.478 1.00 0.00 H new ATOM 0 HG1 THR A 21 -15.317 8.962 3.205 1.00 0.00 H new ATOM 0 HG21 THR A 21 -17.476 8.056 2.608 1.00 0.00 H new ATOM 0 HG22 THR A 21 -17.507 6.340 2.138 1.00 0.00 H new ATOM 0 HG23 THR A 21 -17.210 6.792 3.833 1.00 0.00 H new ATOM 320 N SER A 22 -13.094 4.535 1.721 1.00 0.00 N ATOM 321 CA SER A 22 -12.303 4.071 0.545 1.00 0.00 C ATOM 322 C SER A 22 -11.384 2.922 0.967 1.00 0.00 C ATOM 323 O SER A 22 -11.709 2.142 1.840 1.00 0.00 O ATOM 324 CB SER A 22 -11.465 5.229 0.004 1.00 0.00 C ATOM 325 OG SER A 22 -11.998 6.458 0.478 1.00 0.00 O ATOM 0 H SER A 22 -12.755 4.215 2.628 1.00 0.00 H new ATOM 0 HA SER A 22 -12.981 3.722 -0.234 1.00 0.00 H new ATOM 0 HB2 SER A 22 -10.428 5.122 0.323 1.00 0.00 H new ATOM 0 HB3 SER A 22 -11.466 5.215 -1.086 1.00 0.00 H new ATOM 0 HG SER A 22 -11.807 6.550 1.435 1.00 0.00 H new ATOM 331 N TYR A 23 -10.235 2.814 0.357 1.00 0.00 N ATOM 332 CA TYR A 23 -9.296 1.728 0.717 1.00 0.00 C ATOM 333 C TYR A 23 -8.045 2.338 1.331 1.00 0.00 C ATOM 334 O TYR A 23 -8.029 3.490 1.715 1.00 0.00 O ATOM 335 CB TYR A 23 -8.921 0.937 -0.540 1.00 0.00 C ATOM 336 CG TYR A 23 -10.113 0.867 -1.465 1.00 0.00 C ATOM 337 CD1 TYR A 23 -11.316 0.308 -1.016 1.00 0.00 C ATOM 338 CD2 TYR A 23 -10.015 1.363 -2.769 1.00 0.00 C ATOM 339 CE1 TYR A 23 -12.421 0.245 -1.875 1.00 0.00 C ATOM 340 CE2 TYR A 23 -11.119 1.301 -3.627 1.00 0.00 C ATOM 341 CZ TYR A 23 -12.321 0.741 -3.179 1.00 0.00 C ATOM 342 OH TYR A 23 -13.409 0.679 -4.026 1.00 0.00 O ATOM 0 H TYR A 23 -9.909 3.439 -0.380 1.00 0.00 H new ATOM 0 HA TYR A 23 -9.766 1.056 1.435 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -8.082 1.414 -1.046 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -8.599 -0.068 -0.268 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -11.392 -0.074 -0.009 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -9.087 1.794 -3.114 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -13.349 -0.186 -1.531 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -11.044 1.685 -4.634 1.00 0.00 H new ATOM 0 HH TYR A 23 -13.171 1.068 -4.894 1.00 0.00 H new ATOM 352 N LEU A 24 -7.005 1.571 1.428 1.00 0.00 N ATOM 353 CA LEU A 24 -5.742 2.087 2.027 1.00 0.00 C ATOM 354 C LEU A 24 -4.732 0.943 2.159 1.00 0.00 C ATOM 355 O LEU A 24 -4.603 0.336 3.204 1.00 0.00 O ATOM 356 CB LEU A 24 -6.045 2.652 3.415 1.00 0.00 C ATOM 357 CG LEU A 24 -4.767 3.234 4.017 1.00 0.00 C ATOM 358 CD1 LEU A 24 -4.276 4.393 3.146 1.00 0.00 C ATOM 359 CD2 LEU A 24 -5.058 3.745 5.429 1.00 0.00 C ATOM 0 H LEU A 24 -6.970 0.600 1.117 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.326 2.867 1.389 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -6.812 3.424 3.346 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -6.440 1.868 4.061 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.999 2.461 4.060 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.364 4.809 3.574 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.071 4.030 2.139 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -5.043 5.166 3.104 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -4.147 4.161 5.860 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -5.825 4.519 5.385 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -5.410 2.920 6.049 1.00 0.00 H new ATOM 371 N CYS A 25 -4.015 0.642 1.110 1.00 0.00 N ATOM 372 CA CYS A 25 -3.015 -0.462 1.185 1.00 0.00 C ATOM 373 C CYS A 25 -1.646 0.108 1.565 1.00 0.00 C ATOM 374 O CYS A 25 -1.393 1.288 1.418 1.00 0.00 O ATOM 375 CB CYS A 25 -2.916 -1.152 -0.178 1.00 0.00 C ATOM 376 SG CYS A 25 -4.351 -2.226 -0.417 1.00 0.00 S ATOM 0 H CYS A 25 -4.078 1.111 0.207 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.329 -1.183 1.939 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.870 -0.407 -0.972 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.998 -1.736 -0.236 1.00 0.00 H new ATOM 381 N VAL A 26 -0.761 -0.719 2.050 1.00 0.00 N ATOM 382 CA VAL A 26 0.592 -0.220 2.437 1.00 0.00 C ATOM 383 C VAL A 26 1.642 -0.838 1.511 1.00 0.00 C ATOM 384 O VAL A 26 1.379 -1.119 0.359 1.00 0.00 O ATOM 385 CB VAL A 26 0.905 -0.612 3.888 1.00 0.00 C ATOM 386 CG1 VAL A 26 1.646 0.535 4.575 1.00 0.00 C ATOM 387 CG2 VAL A 26 -0.394 -0.899 4.648 1.00 0.00 C ATOM 0 H VAL A 26 -0.914 -1.717 2.195 1.00 0.00 H new ATOM 0 HA VAL A 26 0.610 0.866 2.349 1.00 0.00 H new ATOM 0 HB VAL A 26 1.526 -1.508 3.888 1.00 0.00 H new ATOM 0 HG11 VAL A 26 1.869 0.259 5.605 1.00 0.00 H new ATOM 0 HG12 VAL A 26 2.576 0.737 4.044 1.00 0.00 H new ATOM 0 HG13 VAL A 26 1.022 1.428 4.566 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -0.160 -1.176 5.676 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -1.021 -0.008 4.646 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -0.926 -1.718 4.163 1.00 0.00 H new ATOM 397 N CYS A 27 2.833 -1.054 2.006 1.00 0.00 N ATOM 398 CA CYS A 27 3.898 -1.654 1.155 1.00 0.00 C ATOM 399 C CYS A 27 4.589 -2.781 1.927 1.00 0.00 C ATOM 400 O CYS A 27 4.596 -3.918 1.508 1.00 0.00 O ATOM 401 CB CYS A 27 4.926 -0.585 0.799 1.00 0.00 C ATOM 402 SG CYS A 27 4.118 0.746 -0.118 1.00 0.00 S ATOM 0 H CYS A 27 3.112 -0.840 2.963 1.00 0.00 H new ATOM 0 HA CYS A 27 3.454 -2.052 0.243 1.00 0.00 H new ATOM 0 HB2 CYS A 27 5.385 -0.190 1.706 1.00 0.00 H new ATOM 0 HB3 CYS A 27 5.726 -1.020 0.200 1.00 0.00 H new ATOM 407 N ALA A 28 5.176 -2.469 3.051 1.00 0.00 N ATOM 408 CA ALA A 28 5.865 -3.516 3.851 1.00 0.00 C ATOM 409 C ALA A 28 6.344 -2.899 5.167 1.00 0.00 C ATOM 410 O ALA A 28 5.664 -2.088 5.763 1.00 0.00 O ATOM 411 CB ALA A 28 7.057 -4.057 3.058 1.00 0.00 C ATOM 0 H ALA A 28 5.207 -1.530 3.449 1.00 0.00 H new ATOM 0 HA ALA A 28 5.181 -4.337 4.065 1.00 0.00 H new ATOM 0 HB1 ALA A 28 7.564 -4.825 3.642 1.00 0.00 H new ATOM 0 HB2 ALA A 28 6.705 -4.487 2.120 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.752 -3.244 2.846 1.00 0.00 H new ATOM 417 N GLU A 29 7.507 -3.267 5.627 1.00 0.00 N ATOM 418 CA GLU A 29 8.019 -2.690 6.899 1.00 0.00 C ATOM 419 C GLU A 29 9.539 -2.577 6.817 1.00 0.00 C ATOM 420 O GLU A 29 10.254 -3.548 6.969 1.00 0.00 O ATOM 421 CB GLU A 29 7.630 -3.596 8.067 1.00 0.00 C ATOM 422 CG GLU A 29 7.904 -5.055 7.696 1.00 0.00 C ATOM 423 CD GLU A 29 7.132 -5.977 8.641 1.00 0.00 C ATOM 424 OE1 GLU A 29 5.952 -6.178 8.408 1.00 0.00 O ATOM 425 OE2 GLU A 29 7.735 -6.464 9.584 1.00 0.00 O ATOM 0 H GLU A 29 8.124 -3.942 5.177 1.00 0.00 H new ATOM 0 HA GLU A 29 7.586 -1.702 7.057 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.197 -3.323 8.957 1.00 0.00 H new ATOM 0 HB3 GLU A 29 6.575 -3.463 8.308 1.00 0.00 H new ATOM 0 HG2 GLU A 29 7.605 -5.241 6.665 1.00 0.00 H new ATOM 0 HG3 GLU A 29 8.972 -5.263 7.760 1.00 0.00 H new ATOM 432 N GLY A 30 10.040 -1.400 6.566 1.00 0.00 N ATOM 433 CA GLY A 30 11.513 -1.224 6.460 1.00 0.00 C ATOM 434 C GLY A 30 11.904 -1.189 4.982 1.00 0.00 C ATOM 435 O GLY A 30 13.010 -1.526 4.611 1.00 0.00 O ATOM 0 H GLY A 30 9.491 -0.551 6.430 1.00 0.00 H new ATOM 0 HA2 GLY A 30 11.818 -0.301 6.952 1.00 0.00 H new ATOM 0 HA3 GLY A 30 12.027 -2.041 6.967 1.00 0.00 H new ATOM 439 N PHE A 31 10.995 -0.787 4.137 1.00 0.00 N ATOM 440 CA PHE A 31 11.292 -0.731 2.683 1.00 0.00 C ATOM 441 C PHE A 31 11.647 0.709 2.292 1.00 0.00 C ATOM 442 O PHE A 31 12.218 1.448 3.069 1.00 0.00 O ATOM 443 CB PHE A 31 10.056 -1.203 1.922 1.00 0.00 C ATOM 444 CG PHE A 31 8.860 -0.402 2.355 1.00 0.00 C ATOM 445 CD1 PHE A 31 8.535 0.786 1.696 1.00 0.00 C ATOM 446 CD2 PHE A 31 8.074 -0.851 3.419 1.00 0.00 C ATOM 447 CE1 PHE A 31 7.425 1.526 2.104 1.00 0.00 C ATOM 448 CE2 PHE A 31 6.965 -0.113 3.828 1.00 0.00 C ATOM 449 CZ PHE A 31 6.637 1.079 3.171 1.00 0.00 C ATOM 0 H PHE A 31 10.053 -0.493 4.396 1.00 0.00 H new ATOM 0 HA PHE A 31 12.137 -1.374 2.438 1.00 0.00 H new ATOM 0 HB2 PHE A 31 10.212 -1.091 0.849 1.00 0.00 H new ATOM 0 HB3 PHE A 31 9.884 -2.263 2.110 1.00 0.00 H new ATOM 0 HD1 PHE A 31 9.142 1.131 0.872 1.00 0.00 H new ATOM 0 HD2 PHE A 31 8.326 -1.771 3.925 1.00 0.00 H new ATOM 0 HE1 PHE A 31 7.173 2.445 1.596 1.00 0.00 H new ATOM 0 HE2 PHE A 31 6.359 -0.460 4.651 1.00 0.00 H new ATOM 0 HZ PHE A 31 5.778 1.652 3.487 1.00 0.00 H new ATOM 459 N ALA A 32 11.311 1.116 1.099 1.00 0.00 N ATOM 460 CA ALA A 32 11.626 2.507 0.664 1.00 0.00 C ATOM 461 C ALA A 32 10.373 3.136 0.056 1.00 0.00 C ATOM 462 O ALA A 32 10.184 3.110 -1.144 1.00 0.00 O ATOM 463 CB ALA A 32 12.740 2.473 -0.383 1.00 0.00 C ATOM 0 H ALA A 32 10.831 0.544 0.404 1.00 0.00 H new ATOM 0 HA ALA A 32 11.954 3.096 1.521 1.00 0.00 H new ATOM 0 HB1 ALA A 32 12.971 3.489 -0.702 1.00 0.00 H new ATOM 0 HB2 ALA A 32 13.631 2.017 0.048 1.00 0.00 H new ATOM 0 HB3 ALA A 32 12.413 1.889 -1.243 1.00 0.00 H new ATOM 469 N PRO A 33 9.550 3.672 0.914 1.00 0.00 N ATOM 470 CA PRO A 33 8.300 4.296 0.427 1.00 0.00 C ATOM 471 C PRO A 33 8.576 5.205 -0.772 1.00 0.00 C ATOM 472 O PRO A 33 9.491 6.005 -0.766 1.00 0.00 O ATOM 473 CB PRO A 33 7.759 5.114 1.606 1.00 0.00 C ATOM 474 CG PRO A 33 8.732 4.926 2.790 1.00 0.00 C ATOM 475 CD PRO A 33 9.870 4.012 2.316 1.00 0.00 C ATOM 0 HA PRO A 33 7.584 3.545 0.093 1.00 0.00 H new ATOM 0 HB2 PRO A 33 7.682 6.168 1.338 1.00 0.00 H new ATOM 0 HB3 PRO A 33 6.757 4.780 1.877 1.00 0.00 H new ATOM 0 HG2 PRO A 33 9.125 5.888 3.119 1.00 0.00 H new ATOM 0 HG3 PRO A 33 8.216 4.484 3.643 1.00 0.00 H new ATOM 0 HD2 PRO A 33 10.833 4.517 2.387 1.00 0.00 H new ATOM 0 HD3 PRO A 33 9.934 3.115 2.932 1.00 0.00 H new ATOM 483 N ILE A 34 7.778 5.089 -1.798 1.00 0.00 N ATOM 484 CA ILE A 34 7.971 5.945 -3.005 1.00 0.00 C ATOM 485 C ILE A 34 7.392 7.335 -2.717 1.00 0.00 C ATOM 486 O ILE A 34 6.659 7.512 -1.765 1.00 0.00 O ATOM 487 CB ILE A 34 7.248 5.308 -4.201 1.00 0.00 C ATOM 488 CG1 ILE A 34 7.226 3.785 -4.043 1.00 0.00 C ATOM 489 CG2 ILE A 34 7.987 5.656 -5.492 1.00 0.00 C ATOM 490 CD1 ILE A 34 8.625 3.294 -3.662 1.00 0.00 C ATOM 0 H ILE A 34 6.997 4.435 -1.853 1.00 0.00 H new ATOM 0 HA ILE A 34 9.031 6.034 -3.241 1.00 0.00 H new ATOM 0 HB ILE A 34 6.228 5.690 -4.241 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.506 3.498 -3.276 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.905 3.316 -4.973 1.00 0.00 H new ATOM 0 HG21 ILE A 34 7.472 5.203 -6.339 1.00 0.00 H new ATOM 0 HG22 ILE A 34 8.010 6.738 -5.618 1.00 0.00 H new ATOM 0 HG23 ILE A 34 9.007 5.275 -5.441 1.00 0.00 H new ATOM 0 HD11 ILE A 34 8.612 2.210 -3.549 1.00 0.00 H new ATOM 0 HD12 ILE A 34 9.333 3.569 -4.444 1.00 0.00 H new ATOM 0 HD13 ILE A 34 8.928 3.753 -2.721 1.00 0.00 H new ATOM 502 N PRO A 35 7.750 8.284 -3.543 1.00 0.00 N ATOM 503 CA PRO A 35 7.239 9.655 -3.310 1.00 0.00 C ATOM 504 C PRO A 35 5.850 9.842 -3.929 1.00 0.00 C ATOM 505 O PRO A 35 5.286 10.917 -3.885 1.00 0.00 O ATOM 506 CB PRO A 35 8.253 10.593 -3.972 1.00 0.00 C ATOM 507 CG PRO A 35 9.421 9.727 -4.490 1.00 0.00 C ATOM 508 CD PRO A 35 9.064 8.259 -4.218 1.00 0.00 C ATOM 0 HA PRO A 35 7.131 9.860 -2.245 1.00 0.00 H new ATOM 0 HB2 PRO A 35 7.789 11.141 -4.792 1.00 0.00 H new ATOM 0 HB3 PRO A 35 8.613 11.333 -3.258 1.00 0.00 H new ATOM 0 HG2 PRO A 35 9.577 9.892 -5.556 1.00 0.00 H new ATOM 0 HG3 PRO A 35 10.350 9.995 -3.986 1.00 0.00 H new ATOM 0 HD2 PRO A 35 9.016 7.690 -5.146 1.00 0.00 H new ATOM 0 HD3 PRO A 35 9.817 7.783 -3.590 1.00 0.00 H new ATOM 516 N HIS A 36 5.284 8.814 -4.500 1.00 0.00 N ATOM 517 CA HIS A 36 3.928 8.963 -5.102 1.00 0.00 C ATOM 518 C HIS A 36 3.163 7.641 -5.008 1.00 0.00 C ATOM 519 O HIS A 36 2.141 7.461 -5.641 1.00 0.00 O ATOM 520 CB HIS A 36 4.051 9.380 -6.570 1.00 0.00 C ATOM 521 CG HIS A 36 4.928 8.403 -7.297 1.00 0.00 C ATOM 522 ND1 HIS A 36 6.199 7.960 -7.049 1.00 0.00 N flip ATOM 523 CD2 HIS A 36 4.516 7.752 -8.449 1.00 0.00 C flip ATOM 524 CE1 HIS A 36 6.578 7.046 -8.028 1.00 0.00 C flip ATOM 525 NE2 HIS A 36 5.527 6.958 -8.848 1.00 0.00 N flip ATOM 0 H HIS A 36 5.697 7.885 -4.576 1.00 0.00 H new ATOM 0 HA HIS A 36 3.384 9.732 -4.553 1.00 0.00 H new ATOM 0 HB2 HIS A 36 3.065 9.414 -7.033 1.00 0.00 H new ATOM 0 HB3 HIS A 36 4.471 10.383 -6.640 1.00 0.00 H new ATOM 0 HD2 HIS A 36 3.559 7.862 -8.937 1.00 0.00 H new ATOM 0 HE1 HIS A 36 7.519 6.521 -8.108 1.00 0.00 H new ATOM 0 HE2 HIS A 36 5.495 6.362 -9.675 1.00 0.00 H new ATOM 533 N GLU A 37 3.640 6.714 -4.222 1.00 0.00 N ATOM 534 CA GLU A 37 2.922 5.411 -4.095 1.00 0.00 C ATOM 535 C GLU A 37 2.982 4.932 -2.641 1.00 0.00 C ATOM 536 O GLU A 37 4.030 4.565 -2.150 1.00 0.00 O ATOM 537 CB GLU A 37 3.579 4.365 -5.003 1.00 0.00 C ATOM 538 CG GLU A 37 4.222 5.054 -6.210 1.00 0.00 C ATOM 539 CD GLU A 37 4.900 4.006 -7.094 1.00 0.00 C ATOM 540 OE1 GLU A 37 4.999 2.869 -6.661 1.00 0.00 O ATOM 541 OE2 GLU A 37 5.311 4.357 -8.187 1.00 0.00 O ATOM 0 H GLU A 37 4.490 6.800 -3.665 1.00 0.00 H new ATOM 0 HA GLU A 37 1.882 5.545 -4.393 1.00 0.00 H new ATOM 0 HB2 GLU A 37 4.333 3.809 -4.446 1.00 0.00 H new ATOM 0 HB3 GLU A 37 2.835 3.643 -5.339 1.00 0.00 H new ATOM 0 HG2 GLU A 37 3.465 5.592 -6.781 1.00 0.00 H new ATOM 0 HG3 GLU A 37 4.952 5.791 -5.875 1.00 0.00 H new ATOM 548 N PRO A 38 1.842 4.950 -2.000 1.00 0.00 N ATOM 549 CA PRO A 38 1.801 4.500 -0.589 1.00 0.00 C ATOM 550 C PRO A 38 1.450 3.012 -0.524 1.00 0.00 C ATOM 551 O PRO A 38 1.907 2.292 0.341 1.00 0.00 O ATOM 552 CB PRO A 38 0.705 5.337 0.082 1.00 0.00 C ATOM 553 CG PRO A 38 0.100 6.263 -0.994 1.00 0.00 C ATOM 554 CD PRO A 38 0.850 6.003 -2.308 1.00 0.00 C ATOM 0 HA PRO A 38 2.763 4.629 -0.093 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -0.063 4.691 0.507 1.00 0.00 H new ATOM 0 HB3 PRO A 38 1.119 5.923 0.903 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -0.965 6.064 -1.115 1.00 0.00 H new ATOM 0 HG3 PRO A 38 0.197 7.308 -0.698 1.00 0.00 H new ATOM 0 HD2 PRO A 38 0.166 5.679 -3.092 1.00 0.00 H new ATOM 0 HD3 PRO A 38 1.339 6.909 -2.666 1.00 0.00 H new ATOM 562 N HIS A 39 0.641 2.547 -1.436 1.00 0.00 N ATOM 563 CA HIS A 39 0.260 1.105 -1.438 1.00 0.00 C ATOM 564 C HIS A 39 1.367 0.293 -2.115 1.00 0.00 C ATOM 565 O HIS A 39 1.344 -0.921 -2.126 1.00 0.00 O ATOM 566 CB HIS A 39 -1.043 0.932 -2.218 1.00 0.00 C ATOM 567 CG HIS A 39 -0.859 1.470 -3.610 1.00 0.00 C ATOM 568 ND1 HIS A 39 -0.161 0.994 -4.691 1.00 0.00 N flip ATOM 569 CD2 HIS A 39 -1.429 2.665 -4.023 1.00 0.00 C flip ATOM 570 CE1 HIS A 39 -0.293 1.876 -5.760 1.00 0.00 C flip ATOM 571 NE2 HIS A 39 -1.066 2.865 -5.303 1.00 0.00 N flip ATOM 0 H HIS A 39 0.226 3.105 -2.182 1.00 0.00 H new ATOM 0 HA HIS A 39 0.124 0.757 -0.414 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -1.321 -0.121 -2.256 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -1.855 1.458 -1.716 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -2.051 3.316 -3.426 1.00 0.00 H new ATOM 0 HE1 HIS A 39 0.137 1.781 -6.746 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -1.347 3.674 -5.857 1.00 0.00 H new ATOM 579 N ARG A 40 2.336 0.960 -2.681 1.00 0.00 N ATOM 580 CA ARG A 40 3.448 0.242 -3.360 1.00 0.00 C ATOM 581 C ARG A 40 4.767 0.938 -3.026 1.00 0.00 C ATOM 582 O ARG A 40 4.913 2.130 -3.208 1.00 0.00 O ATOM 583 CB ARG A 40 3.228 0.278 -4.873 1.00 0.00 C ATOM 584 CG ARG A 40 3.108 -1.148 -5.411 1.00 0.00 C ATOM 585 CD ARG A 40 3.093 -1.113 -6.941 1.00 0.00 C ATOM 586 NE ARG A 40 1.775 -0.606 -7.413 1.00 0.00 N ATOM 587 CZ ARG A 40 1.634 -0.204 -8.647 1.00 0.00 C ATOM 588 NH1 ARG A 40 1.313 -1.058 -9.580 1.00 0.00 N ATOM 589 NH2 ARG A 40 1.817 1.053 -8.948 1.00 0.00 N ATOM 0 H ARG A 40 2.404 1.978 -2.701 1.00 0.00 H new ATOM 0 HA ARG A 40 3.478 -0.794 -3.021 1.00 0.00 H new ATOM 0 HB2 ARG A 40 2.325 0.842 -5.105 1.00 0.00 H new ATOM 0 HB3 ARG A 40 4.058 0.791 -5.359 1.00 0.00 H new ATOM 0 HG2 ARG A 40 3.943 -1.753 -5.058 1.00 0.00 H new ATOM 0 HG3 ARG A 40 2.196 -1.614 -5.038 1.00 0.00 H new ATOM 0 HD2 ARG A 40 3.894 -0.472 -7.309 1.00 0.00 H new ATOM 0 HD3 ARG A 40 3.275 -2.111 -7.340 1.00 0.00 H new ATOM 0 HE ARG A 40 0.982 -0.573 -6.772 1.00 0.00 H new ATOM 0 HH11 ARG A 40 1.172 -2.041 -9.345 1.00 0.00 H new ATOM 0 HH12 ARG A 40 1.203 -0.743 -10.544 1.00 0.00 H new ATOM 0 HH21 ARG A 40 2.070 1.720 -8.219 1.00 0.00 H new ATOM 0 HH22 ARG A 40 1.707 1.368 -9.912 1.00 0.00 H new ATOM 603 N CYS A 41 5.728 0.209 -2.534 1.00 0.00 N ATOM 604 CA CYS A 41 7.030 0.840 -2.188 1.00 0.00 C ATOM 605 C CYS A 41 8.171 -0.123 -2.512 1.00 0.00 C ATOM 606 O CYS A 41 7.968 -1.310 -2.674 1.00 0.00 O ATOM 607 CB CYS A 41 7.047 1.187 -0.699 1.00 0.00 C ATOM 608 SG CYS A 41 5.562 2.144 -0.300 1.00 0.00 S ATOM 0 H CYS A 41 5.668 -0.794 -2.357 1.00 0.00 H new ATOM 0 HA CYS A 41 7.159 1.752 -2.771 1.00 0.00 H new ATOM 0 HB2 CYS A 41 7.080 0.277 -0.101 1.00 0.00 H new ATOM 0 HB3 CYS A 41 7.941 1.761 -0.456 1.00 0.00 H new ATOM 613 N GLN A 42 9.370 0.381 -2.615 1.00 0.00 N ATOM 614 CA GLN A 42 10.526 -0.500 -2.936 1.00 0.00 C ATOM 615 C GLN A 42 10.841 -1.385 -1.731 1.00 0.00 C ATOM 616 O GLN A 42 11.694 -1.071 -0.930 1.00 0.00 O ATOM 617 CB GLN A 42 11.749 0.359 -3.267 1.00 0.00 C ATOM 618 CG GLN A 42 11.317 1.557 -4.115 1.00 0.00 C ATOM 619 CD GLN A 42 12.400 1.868 -5.150 1.00 0.00 C ATOM 620 OE1 GLN A 42 13.439 1.239 -5.165 1.00 0.00 O ATOM 621 NE2 GLN A 42 12.198 2.818 -6.021 1.00 0.00 N ATOM 0 H GLN A 42 9.598 1.367 -2.490 1.00 0.00 H new ATOM 0 HA GLN A 42 10.277 -1.125 -3.794 1.00 0.00 H new ATOM 0 HB2 GLN A 42 12.225 0.703 -2.348 1.00 0.00 H new ATOM 0 HB3 GLN A 42 12.488 -0.234 -3.806 1.00 0.00 H new ATOM 0 HG2 GLN A 42 10.373 1.340 -4.615 1.00 0.00 H new ATOM 0 HG3 GLN A 42 11.148 2.425 -3.478 1.00 0.00 H new ATOM 0 HE21 GLN A 42 11.325 3.345 -6.007 1.00 0.00 H new ATOM 0 HE22 GLN A 42 12.913 3.033 -6.716 1.00 0.00 H new ATOM 630 N MET A 43 10.151 -2.485 -1.599 1.00 0.00 N ATOM 631 CA MET A 43 10.398 -3.395 -0.447 1.00 0.00 C ATOM 632 C MET A 43 11.886 -3.718 -0.345 1.00 0.00 C ATOM 633 O MET A 43 12.373 -4.689 -0.889 1.00 0.00 O ATOM 634 CB MET A 43 9.587 -4.679 -0.624 1.00 0.00 C ATOM 635 CG MET A 43 9.978 -5.363 -1.936 1.00 0.00 C ATOM 636 SD MET A 43 8.647 -5.159 -3.146 1.00 0.00 S ATOM 637 CE MET A 43 9.137 -6.505 -4.252 1.00 0.00 C ATOM 0 H MET A 43 9.423 -2.793 -2.244 1.00 0.00 H new ATOM 0 HA MET A 43 10.086 -2.902 0.474 1.00 0.00 H new ATOM 0 HB2 MET A 43 9.766 -5.352 0.215 1.00 0.00 H new ATOM 0 HB3 MET A 43 8.521 -4.449 -0.626 1.00 0.00 H new ATOM 0 HG2 MET A 43 10.902 -4.933 -2.321 1.00 0.00 H new ATOM 0 HG3 MET A 43 10.167 -6.422 -1.763 1.00 0.00 H new ATOM 0 HE1 MET A 43 8.439 -6.562 -5.087 1.00 0.00 H new ATOM 0 HE2 MET A 43 10.142 -6.317 -4.631 1.00 0.00 H new ATOM 0 HE3 MET A 43 9.126 -7.448 -3.705 1.00 0.00 H new ATOM 647 N PHE A 44 12.608 -2.895 0.358 1.00 0.00 N ATOM 648 CA PHE A 44 14.068 -3.114 0.523 1.00 0.00 C ATOM 649 C PHE A 44 14.315 -4.477 1.175 1.00 0.00 C ATOM 650 O PHE A 44 13.833 -4.679 2.277 1.00 0.00 O ATOM 651 CB PHE A 44 14.637 -2.007 1.414 1.00 0.00 C ATOM 652 CG PHE A 44 16.021 -1.638 0.937 1.00 0.00 C ATOM 653 CD1 PHE A 44 16.178 -0.745 -0.130 1.00 0.00 C ATOM 654 CD2 PHE A 44 17.147 -2.190 1.559 1.00 0.00 C ATOM 655 CE1 PHE A 44 17.460 -0.404 -0.575 1.00 0.00 C ATOM 656 CE2 PHE A 44 18.430 -1.849 1.114 1.00 0.00 C ATOM 657 CZ PHE A 44 18.587 -0.956 0.048 1.00 0.00 C ATOM 658 OXT PHE A 44 14.982 -5.293 0.561 1.00 0.00 O ATOM 0 H PHE A 44 12.243 -2.069 0.832 1.00 0.00 H new ATOM 0 HA PHE A 44 14.557 -3.093 -0.451 1.00 0.00 H new ATOM 0 HB2 PHE A 44 13.986 -1.133 1.387 1.00 0.00 H new ATOM 0 HB3 PHE A 44 14.676 -2.343 2.450 1.00 0.00 H new ATOM 0 HD1 PHE A 44 15.309 -0.319 -0.610 1.00 0.00 H new ATOM 0 HD2 PHE A 44 17.026 -2.879 2.382 1.00 0.00 H new ATOM 0 HE1 PHE A 44 17.581 0.284 -1.398 1.00 0.00 H new ATOM 0 HE2 PHE A 44 19.299 -2.275 1.594 1.00 0.00 H new ATOM 0 HZ PHE A 44 19.577 -0.692 -0.294 1.00 0.00 H new TER 668 PHE A 44