USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 236 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 26 ASN : amide:sc= 0.535 K(o=0.54,f=-12!) USER MOD Set 1.2: A 28 THR OG1 : rot 79:sc= 0.00108 USER MOD Single : A 13 GLN : amide:sc= -0.27 X(o=-0.27,f=0) USER MOD Single : A 14 SER OG : rot 31:sc= 0.522 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0.253 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= -0.231 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot -25:sc= 0.897 USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -165:sc= 1.03 USER MOD ----------------------------------------------------------------- ATOM 66 N LEU A 8 2.377 -0.284 -4.615 1.00 0.00 N ATOM 67 CA LEU A 8 3.320 0.722 -4.139 1.00 0.00 C ATOM 68 C LEU A 8 4.511 0.067 -3.447 1.00 0.00 C ATOM 69 O LEU A 8 4.413 -1.027 -2.890 1.00 0.00 O ATOM 70 CB LEU A 8 2.625 1.688 -3.177 1.00 0.00 C ATOM 71 CG LEU A 8 1.195 2.086 -3.544 1.00 0.00 C ATOM 72 CD1 LEU A 8 0.621 3.034 -2.502 1.00 0.00 C ATOM 73 CD2 LEU A 8 1.156 2.723 -4.926 1.00 0.00 C ATOM 0 HA LEU A 8 3.685 1.279 -5.002 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.612 1.235 -2.185 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.226 2.594 -3.106 1.00 0.00 H new ATOM 0 HG LEU A 8 0.581 1.185 -3.564 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -0.397 3.307 -2.780 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.613 2.543 -1.529 1.00 0.00 H new ATOM 0 HD13 LEU A 8 1.236 3.933 -2.450 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.130 3.000 -5.170 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.784 3.614 -4.934 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.526 2.012 -5.665 1.00 0.00 H new ATOM 85 N PRO A 9 5.665 0.751 -3.479 1.00 0.00 N ATOM 86 CA PRO A 9 6.896 0.256 -2.857 1.00 0.00 C ATOM 87 C PRO A 9 6.821 0.265 -1.334 1.00 0.00 C ATOM 88 O PRO A 9 6.062 1.023 -0.731 1.00 0.00 O ATOM 89 CB PRO A 9 7.961 1.242 -3.345 1.00 0.00 C ATOM 90 CG PRO A 9 7.210 2.495 -3.640 1.00 0.00 C ATOM 91 CD PRO A 9 5.855 2.061 -4.125 1.00 0.00 C ATOM 0 HA PRO A 9 7.099 -0.781 -3.125 1.00 0.00 H new ATOM 0 HB2 PRO A 9 8.725 1.408 -2.585 1.00 0.00 H new ATOM 0 HB3 PRO A 9 8.470 0.867 -4.233 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.125 3.118 -2.749 1.00 0.00 H new ATOM 0 HG3 PRO A 9 7.723 3.089 -4.396 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.079 2.769 -3.835 1.00 0.00 H new ATOM 0 HD3 PRO A 9 5.824 1.982 -5.212 1.00 0.00 H new ATOM 99 N PRO A 10 7.626 -0.598 -0.697 1.00 0.00 N ATOM 100 CA PRO A 10 7.669 -0.708 0.765 1.00 0.00 C ATOM 101 C PRO A 10 8.299 0.516 1.420 1.00 0.00 C ATOM 102 O PRO A 10 9.516 0.589 1.582 1.00 0.00 O ATOM 103 CB PRO A 10 8.536 -1.947 1.001 1.00 0.00 C ATOM 104 CG PRO A 10 9.392 -2.048 -0.214 1.00 0.00 C ATOM 105 CD PRO A 10 8.557 -1.531 -1.353 1.00 0.00 C ATOM 0 HA PRO A 10 6.671 -0.780 1.198 1.00 0.00 H new ATOM 0 HB2 PRO A 10 9.139 -1.842 1.903 1.00 0.00 H new ATOM 0 HB3 PRO A 10 7.924 -2.840 1.129 1.00 0.00 H new ATOM 0 HG2 PRO A 10 10.303 -1.460 -0.100 1.00 0.00 H new ATOM 0 HG3 PRO A 10 9.698 -3.079 -0.391 1.00 0.00 H new ATOM 0 HD2 PRO A 10 9.168 -1.028 -2.103 1.00 0.00 H new ATOM 0 HD3 PRO A 10 8.027 -2.337 -1.861 1.00 0.00 H new ATOM 113 N GLY A 11 7.461 1.478 1.795 1.00 0.00 N ATOM 114 CA GLY A 11 7.955 2.687 2.429 1.00 0.00 C ATOM 115 C GLY A 11 6.985 3.845 2.303 1.00 0.00 C ATOM 116 O GLY A 11 6.996 4.764 3.122 1.00 0.00 O ATOM 0 H GLY A 11 6.449 1.442 1.671 1.00 0.00 H new ATOM 0 HA2 GLY A 11 8.145 2.489 3.484 1.00 0.00 H new ATOM 0 HA3 GLY A 11 8.909 2.965 1.980 1.00 0.00 H new ATOM 120 N TRP A 12 6.147 3.803 1.274 1.00 0.00 N ATOM 121 CA TRP A 12 5.168 4.859 1.042 1.00 0.00 C ATOM 122 C TRP A 12 3.876 4.579 1.802 1.00 0.00 C ATOM 123 O TRP A 12 3.456 3.429 1.928 1.00 0.00 O ATOM 124 CB TRP A 12 4.876 4.993 -0.453 1.00 0.00 C ATOM 125 CG TRP A 12 5.865 5.856 -1.176 1.00 0.00 C ATOM 126 CD1 TRP A 12 7.117 5.500 -1.588 1.00 0.00 C ATOM 127 CD2 TRP A 12 5.684 7.220 -1.571 1.00 0.00 C ATOM 128 NE1 TRP A 12 7.726 6.560 -2.215 1.00 0.00 N ATOM 129 CE2 TRP A 12 6.867 7.627 -2.219 1.00 0.00 C ATOM 130 CE3 TRP A 12 4.637 8.137 -1.444 1.00 0.00 C ATOM 131 CZ2 TRP A 12 7.030 8.911 -2.734 1.00 0.00 C ATOM 132 CZ3 TRP A 12 4.800 9.410 -1.955 1.00 0.00 C ATOM 133 CH2 TRP A 12 5.988 9.787 -2.594 1.00 0.00 C ATOM 0 H TRP A 12 6.125 3.049 0.587 1.00 0.00 H new ATOM 0 HA TRP A 12 5.587 5.796 1.408 1.00 0.00 H new ATOM 0 HB2 TRP A 12 4.871 4.001 -0.905 1.00 0.00 H new ATOM 0 HB3 TRP A 12 3.877 5.409 -0.585 1.00 0.00 H new ATOM 0 HD1 TRP A 12 7.563 4.527 -1.442 1.00 0.00 H new ATOM 0 HE1 TRP A 12 8.665 6.553 -2.613 1.00 0.00 H new ATOM 0 HE3 TRP A 12 3.716 7.855 -0.955 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 7.946 9.205 -3.226 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 3.998 10.127 -1.860 1.00 0.00 H new ATOM 0 HH2 TRP A 12 6.084 10.789 -2.984 1.00 0.00 H new ATOM 144 N GLN A 13 3.250 5.638 2.306 1.00 0.00 N ATOM 145 CA GLN A 13 2.005 5.505 3.054 1.00 0.00 C ATOM 146 C GLN A 13 0.822 6.014 2.237 1.00 0.00 C ATOM 147 O GLN A 13 0.950 6.968 1.470 1.00 0.00 O ATOM 148 CB GLN A 13 2.095 6.270 4.375 1.00 0.00 C ATOM 149 CG GLN A 13 3.225 5.798 5.276 1.00 0.00 C ATOM 150 CD GLN A 13 2.798 4.687 6.214 1.00 0.00 C ATOM 151 OE1 GLN A 13 2.647 4.899 7.418 1.00 0.00 O ATOM 152 NE2 GLN A 13 2.601 3.493 5.668 1.00 0.00 N ATOM 0 H GLN A 13 3.584 6.597 2.210 1.00 0.00 H new ATOM 0 HA GLN A 13 1.849 4.447 3.265 1.00 0.00 H new ATOM 0 HB2 GLN A 13 2.230 7.331 4.163 1.00 0.00 H new ATOM 0 HB3 GLN A 13 1.150 6.169 4.909 1.00 0.00 H new ATOM 0 HG2 GLN A 13 4.054 5.450 4.660 1.00 0.00 H new ATOM 0 HG3 GLN A 13 3.594 6.640 5.861 1.00 0.00 H new ATOM 0 HE21 GLN A 13 2.738 3.362 4.666 1.00 0.00 H new ATOM 0 HE22 GLN A 13 2.313 2.707 6.251 1.00 0.00 H new ATOM 161 N SER A 14 -0.329 5.371 2.407 1.00 0.00 N ATOM 162 CA SER A 14 -1.534 5.756 1.682 1.00 0.00 C ATOM 163 C SER A 14 -2.586 6.315 2.635 1.00 0.00 C ATOM 164 O SER A 14 -3.060 5.618 3.533 1.00 0.00 O ATOM 165 CB SER A 14 -2.104 4.556 0.923 1.00 0.00 C ATOM 166 OG SER A 14 -2.491 3.526 1.815 1.00 0.00 O ATOM 0 H SER A 14 -0.452 4.581 3.040 1.00 0.00 H new ATOM 0 HA SER A 14 -1.265 6.534 0.968 1.00 0.00 H new ATOM 0 HB2 SER A 14 -2.963 4.871 0.331 1.00 0.00 H new ATOM 0 HB3 SER A 14 -1.358 4.176 0.225 1.00 0.00 H new ATOM 0 HG SER A 14 -2.781 3.920 2.664 1.00 0.00 H new ATOM 172 N TYR A 15 -2.946 7.578 2.434 1.00 0.00 N ATOM 173 CA TYR A 15 -3.940 8.232 3.276 1.00 0.00 C ATOM 174 C TYR A 15 -5.140 8.686 2.451 1.00 0.00 C ATOM 175 O TYR A 15 -5.157 8.544 1.227 1.00 0.00 O ATOM 176 CB TYR A 15 -3.319 9.431 3.996 1.00 0.00 C ATOM 177 CG TYR A 15 -2.091 9.082 4.805 1.00 0.00 C ATOM 178 CD1 TYR A 15 -2.165 8.190 5.867 1.00 0.00 C ATOM 179 CD2 TYR A 15 -0.855 9.644 4.506 1.00 0.00 C ATOM 180 CE1 TYR A 15 -1.045 7.869 6.610 1.00 0.00 C ATOM 181 CE2 TYR A 15 0.270 9.328 5.242 1.00 0.00 C ATOM 182 CZ TYR A 15 0.170 8.440 6.293 1.00 0.00 C ATOM 183 OH TYR A 15 1.288 8.122 7.029 1.00 0.00 O ATOM 0 H TYR A 15 -2.564 8.169 1.695 1.00 0.00 H new ATOM 0 HA TYR A 15 -4.284 7.510 4.016 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -3.055 10.190 3.259 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -4.065 9.874 4.656 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -3.114 7.739 6.116 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -0.773 10.340 3.684 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -1.120 7.175 7.434 1.00 0.00 H new ATOM 0 HE2 TYR A 15 1.223 9.774 4.996 1.00 0.00 H new ATOM 0 HH TYR A 15 2.062 8.609 6.675 1.00 0.00 H new ATOM 193 N LEU A 16 -6.143 9.233 3.129 1.00 0.00 N ATOM 194 CA LEU A 16 -7.349 9.709 2.460 1.00 0.00 C ATOM 195 C LEU A 16 -7.569 11.195 2.726 1.00 0.00 C ATOM 196 O LEU A 16 -7.402 11.665 3.852 1.00 0.00 O ATOM 197 CB LEU A 16 -8.566 8.910 2.928 1.00 0.00 C ATOM 198 CG LEU A 16 -8.606 7.441 2.506 1.00 0.00 C ATOM 199 CD1 LEU A 16 -9.876 6.774 3.014 1.00 0.00 C ATOM 200 CD2 LEU A 16 -8.506 7.317 0.993 1.00 0.00 C ATOM 0 H LEU A 16 -6.145 9.358 4.141 1.00 0.00 H new ATOM 0 HA LEU A 16 -7.219 9.566 1.387 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -8.610 8.956 4.016 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -9.464 9.400 2.552 1.00 0.00 H new ATOM 0 HG LEU A 16 -7.750 6.933 2.949 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -9.887 5.729 2.704 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -9.906 6.830 4.102 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -10.746 7.284 2.600 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -8.536 6.264 0.711 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -9.342 7.841 0.529 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -7.568 7.757 0.653 1.00 0.00 H new ATOM 212 N SER A 17 -7.946 11.929 1.684 1.00 0.00 N ATOM 213 CA SER A 17 -8.188 13.362 1.806 1.00 0.00 C ATOM 214 C SER A 17 -9.393 13.635 2.700 1.00 0.00 C ATOM 215 O SER A 17 -10.252 12.778 2.908 1.00 0.00 O ATOM 216 CB SER A 17 -8.412 13.981 0.425 1.00 0.00 C ATOM 217 OG SER A 17 -9.787 13.976 0.081 1.00 0.00 O ATOM 0 H SER A 17 -8.090 11.555 0.746 1.00 0.00 H new ATOM 0 HA SER A 17 -7.309 13.817 2.262 1.00 0.00 H new ATOM 0 HB2 SER A 17 -8.035 15.004 0.416 1.00 0.00 H new ATOM 0 HB3 SER A 17 -7.845 13.426 -0.322 1.00 0.00 H new ATOM 0 HG SER A 17 -9.904 14.378 -0.805 1.00 0.00 H new ATOM 223 N PRO A 18 -9.459 14.860 3.244 1.00 0.00 N ATOM 224 CA PRO A 18 -10.554 15.277 4.125 1.00 0.00 C ATOM 225 C PRO A 18 -11.874 15.431 3.377 1.00 0.00 C ATOM 226 O PRO A 18 -12.858 15.918 3.932 1.00 0.00 O ATOM 227 CB PRO A 18 -10.082 16.630 4.661 1.00 0.00 C ATOM 228 CG PRO A 18 -9.144 17.143 3.623 1.00 0.00 C ATOM 229 CD PRO A 18 -8.470 15.932 3.040 1.00 0.00 C ATOM 0 HA PRO A 18 -10.753 14.541 4.904 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -10.920 17.311 4.809 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -9.585 16.522 5.625 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -9.679 17.700 2.854 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -8.413 17.824 4.059 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -8.239 16.070 1.984 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -7.530 15.713 3.546 1.00 0.00 H new ATOM 237 N GLN A 19 -11.886 15.012 2.116 1.00 0.00 N ATOM 238 CA GLN A 19 -13.086 15.104 1.292 1.00 0.00 C ATOM 239 C GLN A 19 -13.569 13.719 0.876 1.00 0.00 C ATOM 240 O GLN A 19 -14.755 13.514 0.622 1.00 0.00 O ATOM 241 CB GLN A 19 -12.813 15.956 0.051 1.00 0.00 C ATOM 242 CG GLN A 19 -14.072 16.345 -0.708 1.00 0.00 C ATOM 243 CD GLN A 19 -13.771 17.063 -2.009 1.00 0.00 C ATOM 244 OE1 GLN A 19 -13.286 16.460 -2.966 1.00 0.00 O ATOM 245 NE2 GLN A 19 -14.057 18.359 -2.050 1.00 0.00 N ATOM 0 H GLN A 19 -11.079 14.606 1.643 1.00 0.00 H new ATOM 0 HA GLN A 19 -13.868 15.578 1.885 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -12.285 16.861 0.351 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -12.150 15.407 -0.618 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -14.656 15.449 -0.919 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -14.688 16.986 -0.078 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -14.458 18.819 -1.233 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -13.875 18.895 -2.899 1.00 0.00 H new ATOM 254 N GLY A 20 -12.640 12.769 0.809 1.00 0.00 N ATOM 255 CA GLY A 20 -12.991 11.415 0.423 1.00 0.00 C ATOM 256 C GLY A 20 -12.001 10.816 -0.556 1.00 0.00 C ATOM 257 O GLY A 20 -11.890 9.595 -0.669 1.00 0.00 O ATOM 0 H GLY A 20 -11.652 12.913 1.015 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -13.041 10.788 1.313 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -13.985 11.414 -0.024 1.00 0.00 H new ATOM 261 N ARG A 21 -11.279 11.677 -1.267 1.00 0.00 N ATOM 262 CA ARG A 21 -10.295 11.226 -2.244 1.00 0.00 C ATOM 263 C ARG A 21 -9.170 10.451 -1.564 1.00 0.00 C ATOM 264 O ARG A 21 -8.984 10.544 -0.350 1.00 0.00 O ATOM 265 CB ARG A 21 -9.718 12.419 -3.007 1.00 0.00 C ATOM 266 CG ARG A 21 -9.303 12.089 -4.431 1.00 0.00 C ATOM 267 CD ARG A 21 -10.508 11.984 -5.352 1.00 0.00 C ATOM 268 NE ARG A 21 -10.977 13.296 -5.792 1.00 0.00 N ATOM 269 CZ ARG A 21 -10.434 13.970 -6.799 1.00 0.00 C ATOM 270 NH1 ARG A 21 -9.410 13.460 -7.468 1.00 0.00 N ATOM 271 NH2 ARG A 21 -10.917 15.159 -7.139 1.00 0.00 N ATOM 0 H ARG A 21 -11.357 12.691 -1.184 1.00 0.00 H new ATOM 0 HA ARG A 21 -10.797 10.562 -2.948 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -10.459 13.218 -3.030 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -8.853 12.802 -2.465 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -8.626 12.859 -4.802 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -8.752 11.148 -4.442 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -10.248 11.382 -6.222 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -11.315 11.465 -4.835 1.00 0.00 H new ATOM 0 HE ARG A 21 -11.764 13.717 -5.299 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -9.036 12.547 -7.210 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -8.996 13.981 -8.241 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -11.705 15.555 -6.627 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -10.500 15.677 -7.913 1.00 0.00 H new ATOM 285 N ARG A 22 -8.424 9.686 -2.354 1.00 0.00 N ATOM 286 CA ARG A 22 -7.319 8.893 -1.828 1.00 0.00 C ATOM 287 C ARG A 22 -5.994 9.333 -2.444 1.00 0.00 C ATOM 288 O ARG A 22 -5.849 9.374 -3.666 1.00 0.00 O ATOM 289 CB ARG A 22 -7.553 7.407 -2.104 1.00 0.00 C ATOM 290 CG ARG A 22 -6.467 6.504 -1.541 1.00 0.00 C ATOM 291 CD ARG A 22 -6.390 5.188 -2.298 1.00 0.00 C ATOM 292 NE ARG A 22 -7.563 4.351 -2.062 1.00 0.00 N ATOM 293 CZ ARG A 22 -7.914 3.339 -2.847 1.00 0.00 C ATOM 294 NH1 ARG A 22 -7.185 3.039 -3.914 1.00 0.00 N ATOM 295 NH2 ARG A 22 -8.996 2.623 -2.566 1.00 0.00 N ATOM 0 H ARG A 22 -8.564 9.598 -3.360 1.00 0.00 H new ATOM 0 HA ARG A 22 -7.271 9.052 -0.751 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -8.513 7.114 -1.679 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -7.620 7.252 -3.181 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -5.505 7.013 -1.595 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -6.665 6.308 -0.487 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -6.297 5.389 -3.365 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -5.493 4.648 -1.996 1.00 0.00 H new ATOM 0 HE ARG A 22 -8.145 4.555 -1.249 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -6.353 3.586 -4.133 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -7.457 2.261 -4.515 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -9.559 2.850 -1.746 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -9.264 1.846 -3.170 1.00 0.00 H new ATOM 309 N TYR A 23 -5.031 9.660 -1.589 1.00 0.00 N ATOM 310 CA TYR A 23 -3.719 10.100 -2.049 1.00 0.00 C ATOM 311 C TYR A 23 -2.609 9.463 -1.218 1.00 0.00 C ATOM 312 O TYR A 23 -2.866 8.864 -0.173 1.00 0.00 O ATOM 313 CB TYR A 23 -3.614 11.624 -1.977 1.00 0.00 C ATOM 314 CG TYR A 23 -3.521 12.159 -0.565 1.00 0.00 C ATOM 315 CD1 TYR A 23 -4.607 12.086 0.299 1.00 0.00 C ATOM 316 CD2 TYR A 23 -2.348 12.737 -0.096 1.00 0.00 C ATOM 317 CE1 TYR A 23 -4.526 12.574 1.589 1.00 0.00 C ATOM 318 CE2 TYR A 23 -2.258 13.226 1.192 1.00 0.00 C ATOM 319 CZ TYR A 23 -3.350 13.142 2.031 1.00 0.00 C ATOM 320 OH TYR A 23 -3.265 13.630 3.315 1.00 0.00 O ATOM 0 H TYR A 23 -5.134 9.629 -0.575 1.00 0.00 H new ATOM 0 HA TYR A 23 -3.601 9.783 -3.085 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -2.736 11.946 -2.537 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -4.483 12.063 -2.466 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -5.529 11.641 -0.044 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.492 12.805 -0.750 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -5.379 12.511 2.248 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -1.338 13.672 1.541 1.00 0.00 H new ATOM 0 HH TYR A 23 -2.369 13.996 3.467 1.00 0.00 H new ATOM 330 N TYR A 24 -1.375 9.598 -1.689 1.00 0.00 N ATOM 331 CA TYR A 24 -0.225 9.035 -0.991 1.00 0.00 C ATOM 332 C TYR A 24 0.700 10.138 -0.486 1.00 0.00 C ATOM 333 O TYR A 24 0.618 11.284 -0.928 1.00 0.00 O ATOM 334 CB TYR A 24 0.547 8.091 -1.916 1.00 0.00 C ATOM 335 CG TYR A 24 -0.328 7.066 -2.601 1.00 0.00 C ATOM 336 CD1 TYR A 24 -1.462 6.562 -1.976 1.00 0.00 C ATOM 337 CD2 TYR A 24 -0.021 6.601 -3.874 1.00 0.00 C ATOM 338 CE1 TYR A 24 -2.264 5.625 -2.598 1.00 0.00 C ATOM 339 CE2 TYR A 24 -0.817 5.666 -4.504 1.00 0.00 C ATOM 340 CZ TYR A 24 -1.938 5.180 -3.863 1.00 0.00 C ATOM 341 OH TYR A 24 -2.733 4.247 -4.487 1.00 0.00 O ATOM 0 H TYR A 24 -1.145 10.092 -2.551 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.593 8.473 -0.133 1.00 0.00 H new ATOM 0 HB2 TYR A 24 1.063 8.680 -2.674 1.00 0.00 H new ATOM 0 HB3 TYR A 24 1.313 7.574 -1.337 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -1.721 6.909 -0.987 1.00 0.00 H new ATOM 0 HD2 TYR A 24 0.856 6.978 -4.379 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -3.141 5.243 -2.097 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -0.564 5.316 -5.494 1.00 0.00 H new ATOM 0 HH TYR A 24 -2.364 4.042 -5.372 1.00 0.00 H new ATOM 351 N VAL A 25 1.581 9.783 0.444 1.00 0.00 N ATOM 352 CA VAL A 25 2.523 10.741 1.009 1.00 0.00 C ATOM 353 C VAL A 25 3.782 10.043 1.512 1.00 0.00 C ATOM 354 O VAL A 25 3.714 8.960 2.091 1.00 0.00 O ATOM 355 CB VAL A 25 1.891 11.533 2.170 1.00 0.00 C ATOM 356 CG1 VAL A 25 2.894 12.514 2.756 1.00 0.00 C ATOM 357 CG2 VAL A 25 0.637 12.256 1.700 1.00 0.00 C ATOM 0 H VAL A 25 1.662 8.839 0.822 1.00 0.00 H new ATOM 0 HA VAL A 25 2.788 11.432 0.209 1.00 0.00 H new ATOM 0 HB VAL A 25 1.606 10.831 2.954 1.00 0.00 H new ATOM 0 HG11 VAL A 25 2.429 13.064 3.574 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.760 11.969 3.131 1.00 0.00 H new ATOM 0 HG13 VAL A 25 3.213 13.214 1.983 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.203 12.810 2.532 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.895 12.948 0.898 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.086 11.528 1.333 1.00 0.00 H new ATOM 367 N ASN A 26 4.931 10.672 1.286 1.00 0.00 N ATOM 368 CA ASN A 26 6.207 10.111 1.716 1.00 0.00 C ATOM 369 C ASN A 26 6.688 10.777 3.002 1.00 0.00 C ATOM 370 O ASN A 26 6.587 11.994 3.159 1.00 0.00 O ATOM 371 CB ASN A 26 7.257 10.278 0.617 1.00 0.00 C ATOM 372 CG ASN A 26 8.480 9.411 0.849 1.00 0.00 C ATOM 373 OD1 ASN A 26 8.940 9.257 1.981 1.00 0.00 O ATOM 374 ND2 ASN A 26 9.013 8.841 -0.225 1.00 0.00 N ATOM 0 H ASN A 26 5.005 11.570 0.808 1.00 0.00 H new ATOM 0 HA ASN A 26 6.062 9.048 1.911 1.00 0.00 H new ATOM 0 HB2 ASN A 26 6.814 10.026 -0.346 1.00 0.00 H new ATOM 0 HB3 ASN A 26 7.561 11.323 0.564 1.00 0.00 H new ATOM 0 HD21 ASN A 26 9.837 8.247 -0.131 1.00 0.00 H new ATOM 0 HD22 ASN A 26 8.598 8.997 -1.144 1.00 0.00 H new ATOM 381 N THR A 27 7.214 9.971 3.919 1.00 0.00 N ATOM 382 CA THR A 27 7.711 10.481 5.190 1.00 0.00 C ATOM 383 C THR A 27 9.196 10.815 5.106 1.00 0.00 C ATOM 384 O THR A 27 9.688 11.692 5.817 1.00 0.00 O ATOM 385 CB THR A 27 7.489 9.467 6.328 1.00 0.00 C ATOM 386 OG1 THR A 27 8.007 8.186 5.951 1.00 0.00 O ATOM 387 CG2 THR A 27 6.010 9.343 6.661 1.00 0.00 C ATOM 0 H THR A 27 7.307 8.962 3.805 1.00 0.00 H new ATOM 0 HA THR A 27 7.149 11.389 5.407 1.00 0.00 H new ATOM 0 HB THR A 27 8.016 9.826 7.212 1.00 0.00 H new ATOM 0 HG1 THR A 27 7.863 7.548 6.680 1.00 0.00 H new ATOM 0 HG21 THR A 27 5.878 8.621 7.467 1.00 0.00 H new ATOM 0 HG22 THR A 27 5.625 10.313 6.976 1.00 0.00 H new ATOM 0 HG23 THR A 27 5.466 9.005 5.779 1.00 0.00 H new ATOM 395 N THR A 28 9.908 10.111 4.231 1.00 0.00 N ATOM 396 CA THR A 28 11.337 10.333 4.054 1.00 0.00 C ATOM 397 C THR A 28 11.627 11.783 3.684 1.00 0.00 C ATOM 398 O THR A 28 12.443 12.447 4.324 1.00 0.00 O ATOM 399 CB THR A 28 11.918 9.412 2.964 1.00 0.00 C ATOM 400 OG1 THR A 28 11.561 8.051 3.232 1.00 0.00 O ATOM 401 CG2 THR A 28 13.432 9.540 2.897 1.00 0.00 C ATOM 0 H THR A 28 9.517 9.382 3.634 1.00 0.00 H new ATOM 0 HA THR A 28 11.813 10.102 5.007 1.00 0.00 H new ATOM 0 HB THR A 28 11.501 9.715 2.004 1.00 0.00 H new ATOM 0 HG1 THR A 28 10.638 7.892 2.943 1.00 0.00 H new ATOM 0 HG21 THR A 28 13.819 8.880 2.120 1.00 0.00 H new ATOM 0 HG22 THR A 28 13.700 10.571 2.664 1.00 0.00 H new ATOM 0 HG23 THR A 28 13.864 9.261 3.858 1.00 0.00 H new ATOM 409 N THR A 29 10.953 12.271 2.648 1.00 0.00 N ATOM 410 CA THR A 29 11.138 13.643 2.193 1.00 0.00 C ATOM 411 C THR A 29 9.867 14.462 2.384 1.00 0.00 C ATOM 412 O THR A 29 9.673 15.487 1.731 1.00 0.00 O ATOM 413 CB THR A 29 11.549 13.692 0.709 1.00 0.00 C ATOM 414 OG1 THR A 29 11.582 15.050 0.255 1.00 0.00 O ATOM 415 CG2 THR A 29 10.581 12.889 -0.147 1.00 0.00 C ATOM 0 H THR A 29 10.273 11.736 2.108 1.00 0.00 H new ATOM 0 HA THR A 29 11.937 14.072 2.798 1.00 0.00 H new ATOM 0 HB THR A 29 12.542 13.253 0.615 1.00 0.00 H new ATOM 0 HG1 THR A 29 10.982 15.594 0.806 1.00 0.00 H new ATOM 0 HG21 THR A 29 10.891 12.938 -1.191 1.00 0.00 H new ATOM 0 HG22 THR A 29 10.580 11.850 0.183 1.00 0.00 H new ATOM 0 HG23 THR A 29 9.578 13.303 -0.047 1.00 0.00 H new ATOM 423 N ASN A 30 9.003 14.004 3.284 1.00 0.00 N ATOM 424 CA ASN A 30 7.749 14.696 3.562 1.00 0.00 C ATOM 425 C ASN A 30 7.149 15.268 2.281 1.00 0.00 C ATOM 426 O ASN A 30 6.648 16.392 2.267 1.00 0.00 O ATOM 427 CB ASN A 30 7.975 15.818 4.577 1.00 0.00 C ATOM 428 CG ASN A 30 7.983 15.310 6.006 1.00 0.00 C ATOM 429 OD1 ASN A 30 7.057 15.570 6.774 1.00 0.00 O ATOM 430 ND2 ASN A 30 9.033 14.582 6.370 1.00 0.00 N ATOM 0 H ASN A 30 9.148 13.157 3.833 1.00 0.00 H new ATOM 0 HA ASN A 30 7.049 13.973 3.980 1.00 0.00 H new ATOM 0 HB2 ASN A 30 8.923 16.312 4.364 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.193 16.569 4.465 1.00 0.00 H new ATOM 0 HD21 ASN A 30 9.094 14.214 7.319 1.00 0.00 H new ATOM 0 HD22 ASN A 30 9.778 14.391 5.700 1.00 0.00 H new ATOM 437 N GLU A 31 7.203 14.486 1.207 1.00 0.00 N ATOM 438 CA GLU A 31 6.665 14.915 -0.078 1.00 0.00 C ATOM 439 C GLU A 31 5.218 14.458 -0.241 1.00 0.00 C ATOM 440 O GLU A 31 4.808 13.441 0.318 1.00 0.00 O ATOM 441 CB GLU A 31 7.517 14.364 -1.223 1.00 0.00 C ATOM 442 CG GLU A 31 8.644 15.292 -1.644 1.00 0.00 C ATOM 443 CD GLU A 31 8.149 16.497 -2.420 1.00 0.00 C ATOM 444 OE1 GLU A 31 7.044 16.989 -2.108 1.00 0.00 O ATOM 445 OE2 GLU A 31 8.864 16.946 -3.339 1.00 0.00 O ATOM 0 H GLU A 31 7.614 13.552 1.202 1.00 0.00 H new ATOM 0 HA GLU A 31 6.690 16.004 -0.108 1.00 0.00 H new ATOM 0 HB2 GLU A 31 7.940 13.406 -0.921 1.00 0.00 H new ATOM 0 HB3 GLU A 31 6.875 14.172 -2.083 1.00 0.00 H new ATOM 0 HG2 GLU A 31 9.181 15.631 -0.758 1.00 0.00 H new ATOM 0 HG3 GLU A 31 9.356 14.738 -2.256 1.00 0.00 H new ATOM 452 N THR A 32 4.447 15.220 -1.012 1.00 0.00 N ATOM 453 CA THR A 32 3.046 14.896 -1.249 1.00 0.00 C ATOM 454 C THR A 32 2.811 14.496 -2.701 1.00 0.00 C ATOM 455 O THR A 32 3.354 15.109 -3.620 1.00 0.00 O ATOM 456 CB THR A 32 2.128 16.083 -0.901 1.00 0.00 C ATOM 457 OG1 THR A 32 2.444 16.580 0.405 1.00 0.00 O ATOM 458 CG2 THR A 32 0.665 15.670 -0.952 1.00 0.00 C ATOM 0 H THR A 32 4.770 16.065 -1.482 1.00 0.00 H new ATOM 0 HA THR A 32 2.803 14.055 -0.600 1.00 0.00 H new ATOM 0 HB THR A 32 2.292 16.869 -1.638 1.00 0.00 H new ATOM 0 HG1 THR A 32 1.857 17.336 0.618 1.00 0.00 H new ATOM 0 HG21 THR A 32 0.037 16.525 -0.703 1.00 0.00 H new ATOM 0 HG22 THR A 32 0.420 15.320 -1.955 1.00 0.00 H new ATOM 0 HG23 THR A 32 0.488 14.868 -0.235 1.00 0.00 H new ATOM 466 N THR A 33 1.999 13.462 -2.901 1.00 0.00 N ATOM 467 CA THR A 33 1.693 12.980 -4.242 1.00 0.00 C ATOM 468 C THR A 33 0.224 12.592 -4.365 1.00 0.00 C ATOM 469 O THR A 33 -0.522 12.631 -3.386 1.00 0.00 O ATOM 470 CB THR A 33 2.566 11.767 -4.616 1.00 0.00 C ATOM 471 OG1 THR A 33 2.652 11.645 -6.040 1.00 0.00 O ATOM 472 CG2 THR A 33 1.994 10.487 -4.025 1.00 0.00 C ATOM 0 H THR A 33 1.542 12.943 -2.151 1.00 0.00 H new ATOM 0 HA THR A 33 1.908 13.799 -4.929 1.00 0.00 H new ATOM 0 HB THR A 33 3.563 11.924 -4.205 1.00 0.00 H new ATOM 0 HG1 THR A 33 3.000 10.759 -6.272 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.627 9.644 -4.302 1.00 0.00 H new ATOM 0 HG22 THR A 33 1.958 10.572 -2.939 1.00 0.00 H new ATOM 0 HG23 THR A 33 0.987 10.327 -4.410 1.00 0.00 H new ATOM 480 N TRP A 34 -0.184 12.216 -5.571 1.00 0.00 N ATOM 481 CA TRP A 34 -1.566 11.819 -5.821 1.00 0.00 C ATOM 482 C TRP A 34 -1.640 10.368 -6.282 1.00 0.00 C ATOM 483 O TRP A 34 -1.292 10.051 -7.419 1.00 0.00 O ATOM 484 CB TRP A 34 -2.199 12.734 -6.871 1.00 0.00 C ATOM 485 CG TRP A 34 -2.680 14.038 -6.309 1.00 0.00 C ATOM 486 CD1 TRP A 34 -2.089 15.260 -6.453 1.00 0.00 C ATOM 487 CD2 TRP A 34 -3.852 14.248 -5.514 1.00 0.00 C ATOM 488 NE1 TRP A 34 -2.823 16.218 -5.795 1.00 0.00 N ATOM 489 CE2 TRP A 34 -3.910 15.622 -5.211 1.00 0.00 C ATOM 490 CE3 TRP A 34 -4.859 13.409 -5.030 1.00 0.00 C ATOM 491 CZ2 TRP A 34 -4.934 16.173 -4.446 1.00 0.00 C ATOM 492 CZ3 TRP A 34 -5.875 13.958 -4.270 1.00 0.00 C ATOM 493 CH2 TRP A 34 -5.907 15.329 -3.984 1.00 0.00 C ATOM 0 H TRP A 34 0.421 12.177 -6.391 1.00 0.00 H new ATOM 0 HA TRP A 34 -2.120 11.912 -4.887 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -1.470 12.932 -7.657 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -3.037 12.216 -7.337 1.00 0.00 H new ATOM 0 HD1 TRP A 34 -1.179 15.447 -7.003 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -2.596 17.211 -5.749 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -4.844 12.351 -5.246 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -4.960 17.230 -4.225 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -6.658 13.319 -3.890 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -6.715 15.727 -3.388 1.00 0.00 H new ATOM 504 N GLU A 35 -2.097 9.492 -5.393 1.00 0.00 N ATOM 505 CA GLU A 35 -2.216 8.074 -5.711 1.00 0.00 C ATOM 506 C GLU A 35 -1.036 7.604 -6.556 1.00 0.00 C ATOM 507 O GLU A 35 -1.204 6.841 -7.507 1.00 0.00 O ATOM 508 CB GLU A 35 -3.527 7.803 -6.451 1.00 0.00 C ATOM 509 CG GLU A 35 -4.088 6.412 -6.207 1.00 0.00 C ATOM 510 CD GLU A 35 -5.538 6.284 -6.633 1.00 0.00 C ATOM 511 OE1 GLU A 35 -6.418 6.790 -5.906 1.00 0.00 O ATOM 512 OE2 GLU A 35 -5.792 5.678 -7.695 1.00 0.00 O ATOM 0 H GLU A 35 -2.391 9.739 -4.448 1.00 0.00 H new ATOM 0 HA GLU A 35 -2.214 7.517 -4.774 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -4.267 8.543 -6.145 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -3.365 7.938 -7.520 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -3.488 5.682 -6.750 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -4.002 6.170 -5.148 1.00 0.00 H new ATOM 519 N ARG A 36 0.159 8.068 -6.203 1.00 0.00 N ATOM 520 CA ARG A 36 1.368 7.698 -6.929 1.00 0.00 C ATOM 521 C ARG A 36 2.615 8.082 -6.140 1.00 0.00 C ATOM 522 O ARG A 36 2.993 9.251 -6.059 1.00 0.00 O ATOM 523 CB ARG A 36 1.391 8.374 -8.301 1.00 0.00 C ATOM 524 CG ARG A 36 0.451 7.735 -9.311 1.00 0.00 C ATOM 525 CD ARG A 36 0.993 7.851 -10.727 1.00 0.00 C ATOM 526 NE ARG A 36 0.848 9.204 -11.259 1.00 0.00 N ATOM 527 CZ ARG A 36 1.592 9.689 -12.247 1.00 0.00 C ATOM 528 NH1 ARG A 36 2.527 8.936 -12.808 1.00 0.00 N ATOM 529 NH2 ARG A 36 1.400 10.930 -12.676 1.00 0.00 N ATOM 0 H ARG A 36 0.315 8.701 -5.419 1.00 0.00 H new ATOM 0 HA ARG A 36 1.364 6.616 -7.064 1.00 0.00 H new ATOM 0 HB2 ARG A 36 1.125 9.424 -8.184 1.00 0.00 H new ATOM 0 HB3 ARG A 36 2.407 8.345 -8.694 1.00 0.00 H new ATOM 0 HG2 ARG A 36 0.306 6.684 -9.061 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -0.526 8.214 -9.254 1.00 0.00 H new ATOM 0 HD2 ARG A 36 2.046 7.568 -10.737 1.00 0.00 H new ATOM 0 HD3 ARG A 36 0.469 7.149 -11.375 1.00 0.00 H new ATOM 0 HE ARG A 36 0.137 9.809 -10.849 1.00 0.00 H new ATOM 0 HH11 ARG A 36 2.677 7.981 -12.481 1.00 0.00 H new ATOM 0 HH12 ARG A 36 3.097 9.311 -13.566 1.00 0.00 H new ATOM 0 HH21 ARG A 36 0.681 11.512 -12.247 1.00 0.00 H new ATOM 0 HH22 ARG A 36 1.972 11.302 -13.435 1.00 0.00 H new ATOM 543 N PRO A 37 3.272 7.076 -5.543 1.00 0.00 N ATOM 544 CA PRO A 37 4.487 7.284 -4.749 1.00 0.00 C ATOM 545 C PRO A 37 5.680 7.682 -5.611 1.00 0.00 C ATOM 546 O PRO A 37 6.429 6.827 -6.084 1.00 0.00 O ATOM 547 CB PRO A 37 4.726 5.918 -4.102 1.00 0.00 C ATOM 548 CG PRO A 37 4.069 4.944 -5.019 1.00 0.00 C ATOM 549 CD PRO A 37 2.879 5.658 -5.597 1.00 0.00 C ATOM 0 HA PRO A 37 4.372 8.096 -4.031 1.00 0.00 H new ATOM 0 HB2 PRO A 37 5.791 5.709 -4.000 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.295 5.873 -3.102 1.00 0.00 H new ATOM 0 HG2 PRO A 37 4.753 4.626 -5.806 1.00 0.00 H new ATOM 0 HG3 PRO A 37 3.763 4.047 -4.481 1.00 0.00 H new ATOM 0 HD2 PRO A 37 2.675 5.336 -6.618 1.00 0.00 H new ATOM 0 HD3 PRO A 37 1.976 5.469 -5.016 1.00 0.00 H new