USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 206 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 Single : A 7 LYS NZ :NH3+ -171:sc=-0.00534 (180deg=-0.108) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -168:sc=-0.00315 (180deg=-0.124) USER MOD Single : A 31 CYS SG : rot 35:sc= -0.0704 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -1.94 K(o=-1.9,f=-3.4!) USER MOD Single : A 40 CYS SG : rot 28:sc= 0.00201 USER MOD Single : A 41 HIS : no HD1:sc= -0.164 X(o=-0.16,f=-0.59) USER MOD ----------------------------------------------------------------- ATOM 60 N GLY A 4 16.574 -12.781 -2.119 1.00 0.00 N ATOM 61 CA GLY A 4 15.175 -13.029 -1.820 1.00 0.00 C ATOM 62 C GLY A 4 14.235 -12.360 -2.804 1.00 0.00 C ATOM 63 O GLY A 4 13.207 -12.929 -3.176 1.00 0.00 O ATOM 0 HA2 GLY A 4 14.993 -14.104 -1.824 1.00 0.00 H new ATOM 0 HA3 GLY A 4 14.955 -12.672 -0.814 1.00 0.00 H new ATOM 67 N ARG A 5 14.605 -11.163 -3.252 1.00 0.00 N ATOM 68 CA ARG A 5 13.782 -10.400 -4.188 1.00 0.00 C ATOM 69 C ARG A 5 13.769 -11.026 -5.585 1.00 0.00 C ATOM 70 O ARG A 5 13.075 -10.544 -6.480 1.00 0.00 O ATOM 71 CB ARG A 5 14.240 -8.932 -4.243 1.00 0.00 C ATOM 72 CG ARG A 5 15.733 -8.730 -4.484 1.00 0.00 C ATOM 73 CD ARG A 5 16.118 -8.890 -5.946 1.00 0.00 C ATOM 74 NE ARG A 5 15.517 -7.864 -6.796 1.00 0.00 N ATOM 75 CZ ARG A 5 15.999 -7.512 -7.986 1.00 0.00 C ATOM 76 NH1 ARG A 5 17.074 -8.121 -8.478 1.00 0.00 N ATOM 77 NH2 ARG A 5 15.406 -6.554 -8.688 1.00 0.00 N ATOM 0 H ARG A 5 15.472 -10.699 -2.981 1.00 0.00 H new ATOM 0 HA ARG A 5 12.757 -10.428 -3.818 1.00 0.00 H new ATOM 0 HB2 ARG A 5 13.688 -8.424 -5.034 1.00 0.00 H new ATOM 0 HB3 ARG A 5 13.970 -8.448 -3.305 1.00 0.00 H new ATOM 0 HG2 ARG A 5 16.021 -7.735 -4.144 1.00 0.00 H new ATOM 0 HG3 ARG A 5 16.294 -9.447 -3.884 1.00 0.00 H new ATOM 0 HD2 ARG A 5 17.203 -8.846 -6.040 1.00 0.00 H new ATOM 0 HD3 ARG A 5 15.807 -9.875 -6.295 1.00 0.00 H new ATOM 0 HE ARG A 5 14.680 -7.390 -6.458 1.00 0.00 H new ATOM 0 HH11 ARG A 5 17.531 -8.860 -7.943 1.00 0.00 H new ATOM 0 HH12 ARG A 5 17.441 -7.849 -9.390 1.00 0.00 H new ATOM 0 HH21 ARG A 5 14.580 -6.086 -8.316 1.00 0.00 H new ATOM 0 HH22 ARG A 5 15.777 -6.286 -9.600 1.00 0.00 H new ATOM 91 N TRP A 6 14.532 -12.096 -5.771 1.00 0.00 N ATOM 92 CA TRP A 6 14.520 -12.828 -7.029 1.00 0.00 C ATOM 93 C TRP A 6 13.589 -14.027 -6.924 1.00 0.00 C ATOM 94 O TRP A 6 12.707 -14.216 -7.758 1.00 0.00 O ATOM 95 CB TRP A 6 15.933 -13.288 -7.404 1.00 0.00 C ATOM 96 CG TRP A 6 15.981 -14.114 -8.657 1.00 0.00 C ATOM 97 CD1 TRP A 6 15.950 -13.657 -9.941 1.00 0.00 C ATOM 98 CD2 TRP A 6 16.073 -15.541 -8.743 1.00 0.00 C ATOM 99 NE1 TRP A 6 16.010 -14.711 -10.820 1.00 0.00 N ATOM 100 CE2 TRP A 6 16.090 -15.877 -10.108 1.00 0.00 C ATOM 101 CE3 TRP A 6 16.143 -16.567 -7.797 1.00 0.00 C ATOM 102 CZ2 TRP A 6 16.175 -17.193 -10.550 1.00 0.00 C ATOM 103 CZ3 TRP A 6 16.229 -17.873 -8.238 1.00 0.00 C ATOM 104 CH2 TRP A 6 16.244 -18.176 -9.604 1.00 0.00 C ATOM 0 H TRP A 6 15.166 -12.475 -5.067 1.00 0.00 H new ATOM 0 HA TRP A 6 14.158 -12.162 -7.812 1.00 0.00 H new ATOM 0 HB2 TRP A 6 16.570 -12.413 -7.531 1.00 0.00 H new ATOM 0 HB3 TRP A 6 16.349 -13.868 -6.580 1.00 0.00 H new ATOM 0 HD1 TRP A 6 15.887 -12.617 -10.226 1.00 0.00 H new ATOM 0 HE1 TRP A 6 15.997 -14.637 -11.837 1.00 0.00 H new ATOM 0 HE3 TRP A 6 16.130 -16.343 -6.741 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 16.186 -17.429 -11.604 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 16.286 -18.674 -7.516 1.00 0.00 H new ATOM 0 HH2 TRP A 6 16.311 -19.208 -9.917 1.00 0.00 H new ATOM 115 N LYS A 7 13.777 -14.826 -5.883 1.00 0.00 N ATOM 116 CA LYS A 7 12.985 -16.035 -5.695 1.00 0.00 C ATOM 117 C LYS A 7 11.541 -15.696 -5.326 1.00 0.00 C ATOM 118 O LYS A 7 10.619 -16.466 -5.605 1.00 0.00 O ATOM 119 CB LYS A 7 13.628 -16.925 -4.627 1.00 0.00 C ATOM 120 CG LYS A 7 13.822 -16.237 -3.284 1.00 0.00 C ATOM 121 CD LYS A 7 14.641 -17.092 -2.326 1.00 0.00 C ATOM 122 CE LYS A 7 13.965 -18.423 -2.030 1.00 0.00 C ATOM 123 NZ LYS A 7 12.648 -18.244 -1.366 1.00 0.00 N ATOM 0 H LYS A 7 14.471 -14.659 -5.155 1.00 0.00 H new ATOM 0 HA LYS A 7 12.964 -16.582 -6.637 1.00 0.00 H new ATOM 0 HB2 LYS A 7 13.008 -17.810 -4.484 1.00 0.00 H new ATOM 0 HB3 LYS A 7 14.596 -17.270 -4.990 1.00 0.00 H new ATOM 0 HG2 LYS A 7 14.321 -15.280 -3.434 1.00 0.00 H new ATOM 0 HG3 LYS A 7 12.849 -16.024 -2.841 1.00 0.00 H new ATOM 0 HD2 LYS A 7 15.627 -17.273 -2.754 1.00 0.00 H new ATOM 0 HD3 LYS A 7 14.794 -16.548 -1.394 1.00 0.00 H new ATOM 0 HE2 LYS A 7 13.830 -18.975 -2.960 1.00 0.00 H new ATOM 0 HE3 LYS A 7 14.613 -19.025 -1.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 12.292 -19.167 -1.046 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 12.755 -17.611 -0.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 11.973 -17.828 -2.039 1.00 0.00 H new ATOM 137 N VAL A 8 11.345 -14.524 -4.728 1.00 0.00 N ATOM 138 CA VAL A 8 10.011 -14.057 -4.356 1.00 0.00 C ATOM 139 C VAL A 8 9.135 -13.873 -5.600 1.00 0.00 C ATOM 140 O VAL A 8 7.909 -13.882 -5.520 1.00 0.00 O ATOM 141 CB VAL A 8 10.084 -12.728 -3.564 1.00 0.00 C ATOM 142 CG1 VAL A 8 10.458 -11.564 -4.470 1.00 0.00 C ATOM 143 CG2 VAL A 8 8.778 -12.448 -2.839 1.00 0.00 C ATOM 0 H VAL A 8 12.097 -13.877 -4.489 1.00 0.00 H new ATOM 0 HA VAL A 8 9.563 -14.817 -3.716 1.00 0.00 H new ATOM 0 HB VAL A 8 10.869 -12.836 -2.816 1.00 0.00 H new ATOM 0 HG11 VAL A 8 10.501 -10.646 -3.884 1.00 0.00 H new ATOM 0 HG12 VAL A 8 11.432 -11.752 -4.921 1.00 0.00 H new ATOM 0 HG13 VAL A 8 9.709 -11.459 -5.255 1.00 0.00 H new ATOM 0 HG21 VAL A 8 8.860 -11.509 -2.292 1.00 0.00 H new ATOM 0 HG22 VAL A 8 7.967 -12.376 -3.564 1.00 0.00 H new ATOM 0 HG23 VAL A 8 8.569 -13.258 -2.140 1.00 0.00 H new ATOM 153 N ARG A 9 9.778 -13.737 -6.754 1.00 0.00 N ATOM 154 CA ARG A 9 9.073 -13.529 -8.012 1.00 0.00 C ATOM 155 C ARG A 9 8.408 -14.818 -8.486 1.00 0.00 C ATOM 156 O ARG A 9 7.545 -14.794 -9.362 1.00 0.00 O ATOM 157 CB ARG A 9 10.046 -13.015 -9.073 1.00 0.00 C ATOM 158 CG ARG A 9 10.679 -11.680 -8.717 1.00 0.00 C ATOM 159 CD ARG A 9 11.839 -11.343 -9.638 1.00 0.00 C ATOM 160 NE ARG A 9 11.424 -11.231 -11.035 1.00 0.00 N ATOM 161 CZ ARG A 9 12.255 -11.335 -12.069 1.00 0.00 C ATOM 162 NH1 ARG A 9 13.546 -11.571 -11.867 1.00 0.00 N ATOM 163 NH2 ARG A 9 11.792 -11.204 -13.306 1.00 0.00 N ATOM 0 H ARG A 9 10.794 -13.767 -6.844 1.00 0.00 H new ATOM 0 HA ARG A 9 8.292 -12.786 -7.851 1.00 0.00 H new ATOM 0 HB2 ARG A 9 10.834 -13.754 -9.221 1.00 0.00 H new ATOM 0 HB3 ARG A 9 9.518 -12.917 -10.022 1.00 0.00 H new ATOM 0 HG2 ARG A 9 9.927 -10.893 -8.777 1.00 0.00 H new ATOM 0 HG3 ARG A 9 11.030 -11.708 -7.685 1.00 0.00 H new ATOM 0 HD2 ARG A 9 12.292 -10.404 -9.320 1.00 0.00 H new ATOM 0 HD3 ARG A 9 12.606 -12.113 -9.550 1.00 0.00 H new ATOM 0 HE ARG A 9 10.437 -11.063 -11.229 1.00 0.00 H new ATOM 0 HH11 ARG A 9 13.903 -11.673 -10.917 1.00 0.00 H new ATOM 0 HH12 ARG A 9 14.180 -11.650 -12.662 1.00 0.00 H new ATOM 0 HH21 ARG A 9 10.800 -11.024 -13.463 1.00 0.00 H new ATOM 0 HH22 ARG A 9 12.428 -11.283 -14.100 1.00 0.00 H new ATOM 177 N ALA A 10 8.816 -15.940 -7.907 1.00 0.00 N ATOM 178 CA ALA A 10 8.234 -17.230 -8.250 1.00 0.00 C ATOM 179 C ALA A 10 7.158 -17.619 -7.242 1.00 0.00 C ATOM 180 O ALA A 10 6.046 -17.995 -7.614 1.00 0.00 O ATOM 181 CB ALA A 10 9.313 -18.298 -8.318 1.00 0.00 C ATOM 0 H ALA A 10 9.548 -15.982 -7.198 1.00 0.00 H new ATOM 0 HA ALA A 10 7.768 -17.147 -9.232 1.00 0.00 H new ATOM 0 HB1 ALA A 10 8.861 -19.256 -8.575 1.00 0.00 H new ATOM 0 HB2 ALA A 10 10.046 -18.027 -9.078 1.00 0.00 H new ATOM 0 HB3 ALA A 10 9.807 -18.378 -7.350 1.00 0.00 H new ATOM 187 N SER A 11 7.493 -17.512 -5.963 1.00 0.00 N ATOM 188 CA SER A 11 6.554 -17.824 -4.892 1.00 0.00 C ATOM 189 C SER A 11 5.374 -16.852 -4.921 1.00 0.00 C ATOM 190 O SER A 11 4.224 -17.235 -4.705 1.00 0.00 O ATOM 191 CB SER A 11 7.273 -17.752 -3.540 1.00 0.00 C ATOM 192 OG SER A 11 6.410 -18.087 -2.466 1.00 0.00 O ATOM 0 H SER A 11 8.412 -17.210 -5.640 1.00 0.00 H new ATOM 0 HA SER A 11 6.170 -18.834 -5.037 1.00 0.00 H new ATOM 0 HB2 SER A 11 8.126 -18.430 -3.546 1.00 0.00 H new ATOM 0 HB3 SER A 11 7.666 -16.746 -3.390 1.00 0.00 H new ATOM 0 HG SER A 11 6.903 -18.032 -1.621 1.00 0.00 H new ATOM 198 N PHE A 12 5.673 -15.597 -5.212 1.00 0.00 N ATOM 199 CA PHE A 12 4.667 -14.548 -5.254 1.00 0.00 C ATOM 200 C PHE A 12 4.326 -14.168 -6.687 1.00 0.00 C ATOM 201 O PHE A 12 3.870 -13.061 -6.941 1.00 0.00 O ATOM 202 CB PHE A 12 5.123 -13.316 -4.470 1.00 0.00 C ATOM 203 CG PHE A 12 4.971 -13.462 -2.982 1.00 0.00 C ATOM 204 CD1 PHE A 12 3.880 -12.908 -2.331 1.00 0.00 C ATOM 205 CD2 PHE A 12 5.912 -14.151 -2.234 1.00 0.00 C ATOM 206 CE1 PHE A 12 3.733 -13.038 -0.964 1.00 0.00 C ATOM 207 CE2 PHE A 12 5.770 -14.284 -0.867 1.00 0.00 C ATOM 208 CZ PHE A 12 4.680 -13.726 -0.230 1.00 0.00 C ATOM 0 H PHE A 12 6.618 -15.277 -5.425 1.00 0.00 H new ATOM 0 HA PHE A 12 3.766 -14.941 -4.783 1.00 0.00 H new ATOM 0 HB2 PHE A 12 6.169 -13.114 -4.702 1.00 0.00 H new ATOM 0 HB3 PHE A 12 4.550 -12.451 -4.803 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.137 -12.369 -2.899 1.00 0.00 H new ATOM 0 HD2 PHE A 12 6.767 -14.590 -2.726 1.00 0.00 H new ATOM 0 HE1 PHE A 12 2.878 -12.602 -0.469 1.00 0.00 H new ATOM 0 HE2 PHE A 12 6.511 -14.824 -0.297 1.00 0.00 H new ATOM 0 HZ PHE A 12 4.568 -13.827 0.839 1.00 0.00 H new ATOM 218 N PHE A 13 4.590 -15.078 -7.623 1.00 0.00 N ATOM 219 CA PHE A 13 4.316 -14.845 -9.045 1.00 0.00 C ATOM 220 C PHE A 13 2.889 -14.338 -9.272 1.00 0.00 C ATOM 221 O PHE A 13 2.639 -13.532 -10.170 1.00 0.00 O ATOM 222 CB PHE A 13 4.554 -16.133 -9.840 1.00 0.00 C ATOM 223 CG PHE A 13 4.421 -15.977 -11.330 1.00 0.00 C ATOM 224 CD1 PHE A 13 5.449 -15.427 -12.077 1.00 0.00 C ATOM 225 CD2 PHE A 13 3.271 -16.391 -11.983 1.00 0.00 C ATOM 226 CE1 PHE A 13 5.335 -15.293 -13.447 1.00 0.00 C ATOM 227 CE2 PHE A 13 3.149 -16.258 -13.352 1.00 0.00 C ATOM 228 CZ PHE A 13 4.182 -15.708 -14.086 1.00 0.00 C ATOM 0 H PHE A 13 4.997 -15.992 -7.422 1.00 0.00 H new ATOM 0 HA PHE A 13 4.999 -14.071 -9.395 1.00 0.00 H new ATOM 0 HB2 PHE A 13 5.553 -16.506 -9.614 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.847 -16.890 -9.502 1.00 0.00 H new ATOM 0 HD1 PHE A 13 6.351 -15.099 -11.582 1.00 0.00 H new ATOM 0 HD2 PHE A 13 2.461 -16.823 -11.414 1.00 0.00 H new ATOM 0 HE1 PHE A 13 6.146 -14.865 -14.018 1.00 0.00 H new ATOM 0 HE2 PHE A 13 2.247 -16.584 -13.848 1.00 0.00 H new ATOM 0 HZ PHE A 13 4.089 -15.603 -15.157 1.00 0.00 H new ATOM 238 N LYS A 14 1.968 -14.809 -8.443 1.00 0.00 N ATOM 239 CA LYS A 14 0.573 -14.369 -8.497 1.00 0.00 C ATOM 240 C LYS A 14 0.472 -12.866 -8.226 1.00 0.00 C ATOM 241 O LYS A 14 -0.341 -12.163 -8.825 1.00 0.00 O ATOM 242 CB LYS A 14 -0.298 -15.144 -7.486 1.00 0.00 C ATOM 243 CG LYS A 14 -0.078 -14.761 -6.019 1.00 0.00 C ATOM 244 CD LYS A 14 1.204 -15.350 -5.445 1.00 0.00 C ATOM 245 CE LYS A 14 1.048 -16.821 -5.090 1.00 0.00 C ATOM 246 NZ LYS A 14 0.188 -17.018 -3.894 1.00 0.00 N ATOM 0 H LYS A 14 2.160 -15.501 -7.719 1.00 0.00 H new ATOM 0 HA LYS A 14 0.201 -14.576 -9.500 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.347 -14.984 -7.735 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.102 -16.210 -7.602 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.045 -13.675 -5.932 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.927 -15.103 -5.427 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.011 -15.236 -6.169 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.493 -14.791 -4.555 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.618 -17.355 -5.938 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.031 -17.255 -4.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.270 -18.001 -3.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.493 -16.373 -3.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.802 -16.817 -4.141 1.00 0.00 H new ATOM 260 N GLU A 15 1.324 -12.382 -7.334 1.00 0.00 N ATOM 261 CA GLU A 15 1.338 -10.979 -6.948 1.00 0.00 C ATOM 262 C GLU A 15 2.226 -10.186 -7.894 1.00 0.00 C ATOM 263 O GLU A 15 2.001 -9.002 -8.140 1.00 0.00 O ATOM 264 CB GLU A 15 1.842 -10.846 -5.511 1.00 0.00 C ATOM 265 CG GLU A 15 1.843 -9.424 -4.980 1.00 0.00 C ATOM 266 CD GLU A 15 2.348 -9.343 -3.558 1.00 0.00 C ATOM 267 OE1 GLU A 15 1.523 -9.432 -2.626 1.00 0.00 O ATOM 268 OE2 GLU A 15 3.571 -9.199 -3.362 1.00 0.00 O ATOM 0 H GLU A 15 2.024 -12.950 -6.858 1.00 0.00 H new ATOM 0 HA GLU A 15 0.325 -10.581 -7.007 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.221 -11.464 -4.862 1.00 0.00 H new ATOM 0 HB3 GLU A 15 2.856 -11.243 -5.455 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.466 -8.800 -5.621 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.832 -9.020 -5.028 1.00 0.00 H new ATOM 469 N VAL A 30 -11.314 -3.840 0.558 1.00 0.00 N ATOM 470 CA VAL A 30 -12.570 -3.461 -0.043 1.00 0.00 C ATOM 471 C VAL A 30 -12.994 -2.116 0.512 1.00 0.00 C ATOM 472 O VAL A 30 -13.559 -2.027 1.605 1.00 0.00 O ATOM 473 CB VAL A 30 -13.668 -4.503 0.240 1.00 0.00 C ATOM 474 CG1 VAL A 30 -14.776 -4.404 -0.793 1.00 0.00 C ATOM 475 CG2 VAL A 30 -13.090 -5.913 0.290 1.00 0.00 C ATOM 0 HA VAL A 30 -12.433 -3.403 -1.123 1.00 0.00 H new ATOM 0 HB VAL A 30 -14.095 -4.287 1.220 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -15.543 -5.148 -0.577 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -15.217 -3.408 -0.759 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -14.365 -4.585 -1.786 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -13.889 -6.627 0.491 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -12.625 -6.150 -0.667 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -12.343 -5.972 1.081 1.00 0.00 H new ATOM 485 N CYS A 31 -12.702 -1.075 -0.246 1.00 0.00 N ATOM 486 CA CYS A 31 -12.934 0.284 0.199 1.00 0.00 C ATOM 487 C CYS A 31 -13.913 1.011 -0.709 1.00 0.00 C ATOM 488 O CYS A 31 -13.788 0.980 -1.935 1.00 0.00 O ATOM 489 CB CYS A 31 -11.609 1.044 0.267 1.00 0.00 C ATOM 490 SG CYS A 31 -10.598 0.902 -1.225 1.00 0.00 S ATOM 0 H CYS A 31 -12.300 -1.148 -1.181 1.00 0.00 H new ATOM 0 HA CYS A 31 -13.377 0.241 1.194 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -11.816 2.098 0.453 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -11.035 0.677 1.118 1.00 0.00 H new ATOM 0 HG CYS A 31 -11.370 0.859 -2.270 1.00 0.00 H new ATOM 496 N VAL A 32 -14.884 1.663 -0.091 1.00 0.00 N ATOM 497 CA VAL A 32 -15.875 2.451 -0.807 1.00 0.00 C ATOM 498 C VAL A 32 -16.056 3.782 -0.096 1.00 0.00 C ATOM 499 O VAL A 32 -15.512 3.983 0.990 1.00 0.00 O ATOM 500 CB VAL A 32 -17.239 1.727 -0.903 1.00 0.00 C ATOM 501 CG1 VAL A 32 -17.120 0.453 -1.725 1.00 0.00 C ATOM 502 CG2 VAL A 32 -17.791 1.421 0.480 1.00 0.00 C ATOM 0 H VAL A 32 -15.008 1.661 0.921 1.00 0.00 H new ATOM 0 HA VAL A 32 -15.513 2.603 -1.824 1.00 0.00 H new ATOM 0 HB VAL A 32 -17.937 2.395 -1.408 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -18.092 -0.038 -1.778 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -16.783 0.700 -2.732 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -16.400 -0.217 -1.255 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -18.750 0.912 0.385 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -17.092 0.780 1.017 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -17.927 2.351 1.031 1.00 0.00 H new ATOM 512 N TYR A 33 -16.804 4.689 -0.693 1.00 0.00 N ATOM 513 CA TYR A 33 -16.995 5.998 -0.097 1.00 0.00 C ATOM 514 C TYR A 33 -18.288 6.039 0.697 1.00 0.00 C ATOM 515 O TYR A 33 -19.370 6.244 0.155 1.00 0.00 O ATOM 516 CB TYR A 33 -16.951 7.095 -1.160 1.00 0.00 C ATOM 517 CG TYR A 33 -15.584 7.222 -1.795 1.00 0.00 C ATOM 518 CD1 TYR A 33 -15.360 6.835 -3.110 1.00 0.00 C ATOM 519 CD2 TYR A 33 -14.509 7.708 -1.061 1.00 0.00 C ATOM 520 CE1 TYR A 33 -14.103 6.932 -3.674 1.00 0.00 C ATOM 521 CE2 TYR A 33 -13.252 7.809 -1.619 1.00 0.00 C ATOM 522 CZ TYR A 33 -13.052 7.419 -2.924 1.00 0.00 C ATOM 523 OH TYR A 33 -11.797 7.513 -3.478 1.00 0.00 O ATOM 0 H TYR A 33 -17.285 4.547 -1.581 1.00 0.00 H new ATOM 0 HA TYR A 33 -16.174 6.185 0.595 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -17.690 6.880 -1.932 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -17.230 8.047 -0.709 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -16.180 6.453 -3.700 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -14.660 8.012 -0.036 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -13.943 6.628 -4.698 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -12.428 8.192 -1.035 1.00 0.00 H new ATOM 0 HH TYR A 33 -11.173 7.876 -2.815 1.00 0.00 H new ATOM 533 N ARG A 34 -18.147 5.823 1.991 1.00 0.00 N ATOM 534 CA ARG A 34 -19.267 5.780 2.908 1.00 0.00 C ATOM 535 C ARG A 34 -19.510 7.170 3.472 1.00 0.00 C ATOM 536 O ARG A 34 -18.702 7.674 4.256 1.00 0.00 O ATOM 537 CB ARG A 34 -18.956 4.785 4.029 1.00 0.00 C ATOM 538 CG ARG A 34 -20.071 4.596 5.037 1.00 0.00 C ATOM 539 CD ARG A 34 -19.642 3.690 6.180 1.00 0.00 C ATOM 540 NE ARG A 34 -20.655 3.628 7.232 1.00 0.00 N ATOM 541 CZ ARG A 34 -20.655 2.732 8.218 1.00 0.00 C ATOM 542 NH1 ARG A 34 -19.718 1.793 8.270 1.00 0.00 N ATOM 543 NH2 ARG A 34 -21.602 2.767 9.145 1.00 0.00 N ATOM 0 H ARG A 34 -17.243 5.671 2.438 1.00 0.00 H new ATOM 0 HA ARG A 34 -20.169 5.455 2.389 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -18.720 3.819 3.583 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -18.062 5.120 4.555 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -20.372 5.566 5.434 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -20.943 4.169 4.541 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -19.453 2.687 5.798 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -18.704 4.053 6.600 1.00 0.00 H new ATOM 0 HE ARG A 34 -21.410 4.314 7.210 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -18.994 1.755 7.553 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -19.723 1.109 9.027 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -22.330 3.480 9.103 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -21.602 2.081 9.900 1.00 0.00 H new ATOM 557 N ASN A 35 -20.609 7.789 3.034 1.00 0.00 N ATOM 558 CA ASN A 35 -20.983 9.159 3.417 1.00 0.00 C ATOM 559 C ASN A 35 -19.803 10.129 3.300 1.00 0.00 C ATOM 560 O ASN A 35 -19.602 10.996 4.151 1.00 0.00 O ATOM 561 CB ASN A 35 -21.628 9.227 4.823 1.00 0.00 C ATOM 562 CG ASN A 35 -20.749 8.726 5.962 1.00 0.00 C ATOM 563 OD1 ASN A 35 -20.806 7.553 6.336 1.00 0.00 O ATOM 564 ND2 ASN A 35 -19.940 9.607 6.529 1.00 0.00 N ATOM 0 H ASN A 35 -21.274 7.351 2.396 1.00 0.00 H new ATOM 0 HA ASN A 35 -21.743 9.477 2.703 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -21.907 10.260 5.028 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -22.549 8.644 4.812 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -19.338 9.323 7.302 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -19.919 10.570 6.193 1.00 0.00 H new ATOM 571 N GLY A 36 -19.031 9.977 2.229 1.00 0.00 N ATOM 572 CA GLY A 36 -17.924 10.881 1.971 1.00 0.00 C ATOM 573 C GLY A 36 -16.595 10.355 2.475 1.00 0.00 C ATOM 574 O GLY A 36 -15.537 10.795 2.024 1.00 0.00 O ATOM 0 H GLY A 36 -19.152 9.242 1.533 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -17.853 11.062 0.898 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -18.130 11.842 2.443 1.00 0.00 H new ATOM 578 N VAL A 37 -16.642 9.411 3.403 1.00 0.00 N ATOM 579 CA VAL A 37 -15.430 8.871 4.004 1.00 0.00 C ATOM 580 C VAL A 37 -15.081 7.532 3.379 1.00 0.00 C ATOM 581 O VAL A 37 -15.935 6.660 3.229 1.00 0.00 O ATOM 582 CB VAL A 37 -15.585 8.693 5.528 1.00 0.00 C ATOM 583 CG1 VAL A 37 -14.265 8.285 6.167 1.00 0.00 C ATOM 584 CG2 VAL A 37 -16.126 9.962 6.170 1.00 0.00 C ATOM 0 H VAL A 37 -17.507 9.002 3.757 1.00 0.00 H new ATOM 0 HA VAL A 37 -14.629 9.586 3.817 1.00 0.00 H new ATOM 0 HB VAL A 37 -16.304 7.892 5.700 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -14.402 8.166 7.242 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -13.929 7.341 5.738 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -13.517 9.055 5.980 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -16.227 9.812 7.245 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -15.438 10.787 5.982 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -17.101 10.198 5.744 1.00 0.00 H new ATOM 594 N ARG A 38 -13.826 7.380 3.017 1.00 0.00 N ATOM 595 CA ARG A 38 -13.353 6.163 2.388 1.00 0.00 C ATOM 596 C ARG A 38 -13.263 5.044 3.422 1.00 0.00 C ATOM 597 O ARG A 38 -12.377 5.036 4.276 1.00 0.00 O ATOM 598 CB ARG A 38 -12.001 6.423 1.722 1.00 0.00 C ATOM 599 CG ARG A 38 -11.416 5.218 1.003 1.00 0.00 C ATOM 600 CD ARG A 38 -10.255 5.624 0.108 1.00 0.00 C ATOM 601 NE ARG A 38 -9.596 4.470 -0.498 1.00 0.00 N ATOM 602 CZ ARG A 38 -9.270 4.380 -1.789 1.00 0.00 C ATOM 603 NH1 ARG A 38 -9.594 5.351 -2.642 1.00 0.00 N ATOM 604 NH2 ARG A 38 -8.627 3.308 -2.230 1.00 0.00 N ATOM 0 H ARG A 38 -13.107 8.091 3.149 1.00 0.00 H new ATOM 0 HA ARG A 38 -14.056 5.848 1.617 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -12.112 7.239 1.008 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -11.294 6.757 2.481 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -11.076 4.484 1.734 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -12.190 4.737 0.404 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -10.618 6.287 -0.677 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -9.529 6.190 0.692 1.00 0.00 H new ATOM 0 HE ARG A 38 -9.370 3.680 0.106 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -10.097 6.174 -2.310 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -9.339 5.271 -3.626 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -8.384 2.557 -1.584 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -8.375 3.234 -3.216 1.00 0.00 H new ATOM 618 N VAL A 39 -14.201 4.115 3.340 1.00 0.00 N ATOM 619 CA VAL A 39 -14.326 3.045 4.316 1.00 0.00 C ATOM 620 C VAL A 39 -13.862 1.724 3.717 1.00 0.00 C ATOM 621 O VAL A 39 -14.169 1.417 2.568 1.00 0.00 O ATOM 622 CB VAL A 39 -15.788 2.931 4.807 1.00 0.00 C ATOM 623 CG1 VAL A 39 -16.698 2.420 3.714 1.00 0.00 C ATOM 624 CG2 VAL A 39 -15.901 2.058 6.044 1.00 0.00 C ATOM 0 H VAL A 39 -14.897 4.081 2.595 1.00 0.00 H new ATOM 0 HA VAL A 39 -13.692 3.280 5.171 1.00 0.00 H new ATOM 0 HB VAL A 39 -16.110 3.937 5.078 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -17.718 2.352 4.092 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -16.670 3.106 2.867 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -16.363 1.434 3.393 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -16.944 2.004 6.357 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -15.538 1.056 5.817 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -15.303 2.487 6.848 1.00 0.00 H new ATOM 634 N CYS A 40 -13.106 0.955 4.481 1.00 0.00 N ATOM 635 CA CYS A 40 -12.596 -0.312 3.994 1.00 0.00 C ATOM 636 C CYS A 40 -12.947 -1.443 4.945 1.00 0.00 C ATOM 637 O CYS A 40 -12.912 -1.280 6.167 1.00 0.00 O ATOM 638 CB CYS A 40 -11.078 -0.247 3.799 1.00 0.00 C ATOM 639 SG CYS A 40 -10.156 0.207 5.287 1.00 0.00 S ATOM 0 H CYS A 40 -12.833 1.185 5.437 1.00 0.00 H new ATOM 0 HA CYS A 40 -13.067 -0.510 3.031 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -10.726 -1.218 3.450 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -10.855 0.475 3.013 1.00 0.00 H new ATOM 0 HG CYS A 40 -10.819 -0.169 6.340 1.00 0.00 H new ATOM 645 N HIS A 41 -13.310 -2.583 4.381 1.00 0.00 N ATOM 646 CA HIS A 41 -13.493 -3.792 5.165 1.00 0.00 C ATOM 647 C HIS A 41 -12.552 -4.871 4.664 1.00 0.00 C ATOM 648 O HIS A 41 -12.014 -4.771 3.558 1.00 0.00 O ATOM 649 CB HIS A 41 -14.949 -4.292 5.163 1.00 0.00 C ATOM 650 CG HIS A 41 -15.601 -4.417 3.816 1.00 0.00 C ATOM 651 ND1 HIS A 41 -15.873 -5.631 3.221 1.00 0.00 N ATOM 652 CD2 HIS A 41 -16.096 -3.473 2.980 1.00 0.00 C ATOM 653 CE1 HIS A 41 -16.506 -5.427 2.082 1.00 0.00 C ATOM 654 NE2 HIS A 41 -16.654 -4.127 1.913 1.00 0.00 N ATOM 0 H HIS A 41 -13.484 -2.696 3.382 1.00 0.00 H new ATOM 0 HA HIS A 41 -13.256 -3.550 6.201 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -14.978 -5.267 5.650 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -15.546 -3.613 5.772 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -16.058 -2.404 3.127 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -16.846 -6.195 1.402 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -17.110 -3.681 1.117 1.00 0.00 H new