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= 1.05 K(o=1,f=-10!) USER MOD Set 1.2: A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= -0.988 K(o=-0.99,f=-5!) USER MOD Single : A 14 SER OG : rot 34:sc= 0.798 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0.246 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 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot -43:sc= 1.14 USER MOD Single : A 30 ASN : amide:sc= -0.0129 X(o=-0.013,f=-0.36) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -124:sc= 1 USER MOD ----------------------------------------------------------------- ATOM 66 N LEU A 8 2.563 -0.276 -4.753 1.00 0.00 N ATOM 67 CA LEU A 8 3.453 0.766 -4.254 1.00 0.00 C ATOM 68 C LEU A 8 4.668 0.158 -3.560 1.00 0.00 C ATOM 69 O LEU A 8 4.618 -0.948 -3.023 1.00 0.00 O ATOM 70 CB LEU A 8 2.704 1.682 -3.285 1.00 0.00 C ATOM 71 CG LEU A 8 1.276 2.057 -3.683 1.00 0.00 C ATOM 72 CD1 LEU A 8 0.654 2.972 -2.640 1.00 0.00 C ATOM 73 CD2 LEU A 8 1.262 2.720 -5.053 1.00 0.00 C ATOM 0 HA LEU A 8 3.799 1.352 -5.105 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.672 1.197 -2.309 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.280 2.600 -3.166 1.00 0.00 H new ATOM 0 HG LEU A 8 0.682 1.145 -3.736 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -0.362 3.228 -2.940 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.630 2.462 -1.677 1.00 0.00 H new ATOM 0 HD13 LEU A 8 1.247 3.882 -2.554 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.238 2.980 -5.321 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.871 3.624 -5.026 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.667 2.031 -5.795 1.00 0.00 H new ATOM 85 N PRO A 9 5.787 0.898 -3.569 1.00 0.00 N ATOM 86 CA PRO A 9 7.035 0.453 -2.943 1.00 0.00 C ATOM 87 C PRO A 9 6.945 0.432 -1.421 1.00 0.00 C ATOM 88 O PRO A 9 6.152 1.150 -0.812 1.00 0.00 O ATOM 89 CB PRO A 9 8.055 1.498 -3.403 1.00 0.00 C ATOM 90 CG PRO A 9 7.247 2.718 -3.685 1.00 0.00 C ATOM 91 CD PRO A 9 5.919 2.227 -4.191 1.00 0.00 C ATOM 0 HA PRO A 9 7.292 -0.568 -3.227 1.00 0.00 H new ATOM 0 HB2 PRO A 9 8.802 1.688 -2.633 1.00 0.00 H new ATOM 0 HB3 PRO A 9 8.591 1.164 -4.292 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.123 3.321 -2.785 1.00 0.00 H new ATOM 0 HG3 PRO A 9 7.738 3.349 -4.426 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.106 2.891 -3.896 1.00 0.00 H new ATOM 0 HD3 PRO A 9 5.902 2.165 -5.279 1.00 0.00 H new ATOM 99 N PRO A 10 7.776 -0.411 -0.790 1.00 0.00 N ATOM 100 CA PRO A 10 7.808 -0.546 0.670 1.00 0.00 C ATOM 101 C PRO A 10 8.385 0.690 1.353 1.00 0.00 C ATOM 102 O PRO A 10 9.594 0.787 1.563 1.00 0.00 O ATOM 103 CB PRO A 10 8.719 -1.755 0.894 1.00 0.00 C ATOM 104 CG PRO A 10 9.590 -1.803 -0.314 1.00 0.00 C ATOM 105 CD PRO A 10 8.747 -1.298 -1.452 1.00 0.00 C ATOM 0 HA PRO A 10 6.810 -0.664 1.091 1.00 0.00 H new ATOM 0 HB2 PRO A 10 9.309 -1.643 1.803 1.00 0.00 H new ATOM 0 HB3 PRO A 10 8.140 -2.672 1.001 1.00 0.00 H new ATOM 0 HG2 PRO A 10 10.477 -1.184 -0.181 1.00 0.00 H new ATOM 0 HG3 PRO A 10 9.936 -2.819 -0.505 1.00 0.00 H new ATOM 0 HD2 PRO A 10 9.345 -0.761 -2.188 1.00 0.00 H new ATOM 0 HD3 PRO A 10 8.252 -2.114 -1.978 1.00 0.00 H new ATOM 113 N GLY A 11 7.513 1.632 1.697 1.00 0.00 N ATOM 114 CA GLY A 11 7.955 2.848 2.354 1.00 0.00 C ATOM 115 C GLY A 11 6.941 3.970 2.240 1.00 0.00 C ATOM 116 O GLY A 11 6.919 4.881 3.068 1.00 0.00 O ATOM 0 H GLY A 11 6.508 1.575 1.532 1.00 0.00 H new ATOM 0 HA2 GLY A 11 8.145 2.640 3.407 1.00 0.00 H new ATOM 0 HA3 GLY A 11 8.900 3.171 1.917 1.00 0.00 H new ATOM 120 N TRP A 12 6.102 3.904 1.213 1.00 0.00 N ATOM 121 CA TRP A 12 5.082 4.923 0.994 1.00 0.00 C ATOM 122 C TRP A 12 3.790 4.566 1.721 1.00 0.00 C ATOM 123 O TRP A 12 3.378 3.407 1.737 1.00 0.00 O ATOM 124 CB TRP A 12 4.811 5.089 -0.502 1.00 0.00 C ATOM 125 CG TRP A 12 5.775 6.013 -1.182 1.00 0.00 C ATOM 126 CD1 TRP A 12 7.043 5.716 -1.594 1.00 0.00 C ATOM 127 CD2 TRP A 12 5.551 7.385 -1.526 1.00 0.00 C ATOM 128 NE1 TRP A 12 7.620 6.820 -2.174 1.00 0.00 N ATOM 129 CE2 TRP A 12 6.724 7.856 -2.145 1.00 0.00 C ATOM 130 CE3 TRP A 12 4.471 8.259 -1.374 1.00 0.00 C ATOM 131 CZ2 TRP A 12 6.847 9.164 -2.609 1.00 0.00 C ATOM 132 CZ3 TRP A 12 4.595 9.556 -1.834 1.00 0.00 C ATOM 133 CH2 TRP A 12 5.775 9.998 -2.447 1.00 0.00 C ATOM 0 H TRP A 12 6.108 3.156 0.519 1.00 0.00 H new ATOM 0 HA TRP A 12 5.454 5.866 1.396 1.00 0.00 H new ATOM 0 HB2 TRP A 12 4.855 4.112 -0.982 1.00 0.00 H new ATOM 0 HB3 TRP A 12 3.798 5.467 -0.641 1.00 0.00 H new ATOM 0 HD1 TRP A 12 7.522 4.755 -1.481 1.00 0.00 H new ATOM 0 HE1 TRP A 12 8.562 6.861 -2.563 1.00 0.00 H new ATOM 0 HE3 TRP A 12 3.556 7.927 -0.906 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 7.756 9.507 -3.080 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 3.768 10.241 -1.719 1.00 0.00 H new ATOM 0 HH2 TRP A 12 5.839 11.017 -2.798 1.00 0.00 H new ATOM 144 N GLN A 13 3.157 5.569 2.321 1.00 0.00 N ATOM 145 CA GLN A 13 1.912 5.359 3.050 1.00 0.00 C ATOM 146 C GLN A 13 0.719 5.872 2.250 1.00 0.00 C ATOM 147 O GLN A 13 0.834 6.839 1.497 1.00 0.00 O ATOM 148 CB GLN A 13 1.968 6.058 4.409 1.00 0.00 C ATOM 149 CG GLN A 13 3.002 5.468 5.354 1.00 0.00 C ATOM 150 CD GLN A 13 2.618 4.089 5.853 1.00 0.00 C ATOM 151 OE1 GLN A 13 1.792 3.405 5.247 1.00 0.00 O ATOM 152 NE2 GLN A 13 3.218 3.672 6.962 1.00 0.00 N ATOM 0 H GLN A 13 3.486 6.535 2.317 1.00 0.00 H new ATOM 0 HA GLN A 13 1.788 4.287 3.205 1.00 0.00 H new ATOM 0 HB2 GLN A 13 2.189 7.114 4.256 1.00 0.00 H new ATOM 0 HB3 GLN A 13 0.986 6.002 4.878 1.00 0.00 H new ATOM 0 HG2 GLN A 13 3.964 5.411 4.844 1.00 0.00 H new ATOM 0 HG3 GLN A 13 3.132 6.135 6.206 1.00 0.00 H new ATOM 0 HE21 GLN A 13 3.896 4.272 7.431 1.00 0.00 H new ATOM 0 HE22 GLN A 13 3.001 2.752 7.344 1.00 0.00 H new ATOM 161 N SER A 14 -0.426 5.218 2.418 1.00 0.00 N ATOM 162 CA SER A 14 -1.639 5.606 1.708 1.00 0.00 C ATOM 163 C SER A 14 -2.621 6.297 2.648 1.00 0.00 C ATOM 164 O SER A 14 -3.135 5.686 3.586 1.00 0.00 O ATOM 165 CB SER A 14 -2.299 4.379 1.074 1.00 0.00 C ATOM 166 OG SER A 14 -2.748 3.473 2.066 1.00 0.00 O ATOM 0 H SER A 14 -0.539 4.417 3.040 1.00 0.00 H new ATOM 0 HA SER A 14 -1.361 6.308 0.921 1.00 0.00 H new ATOM 0 HB2 SER A 14 -3.140 4.693 0.456 1.00 0.00 H new ATOM 0 HB3 SER A 14 -1.589 3.879 0.415 1.00 0.00 H new ATOM 0 HG SER A 14 -3.052 3.973 2.852 1.00 0.00 H new ATOM 172 N TYR A 15 -2.878 7.575 2.391 1.00 0.00 N ATOM 173 CA TYR A 15 -3.796 8.351 3.215 1.00 0.00 C ATOM 174 C TYR A 15 -5.010 8.797 2.406 1.00 0.00 C ATOM 175 O TYR A 15 -5.024 8.698 1.178 1.00 0.00 O ATOM 176 CB TYR A 15 -3.083 9.571 3.800 1.00 0.00 C ATOM 177 CG TYR A 15 -1.852 9.224 4.606 1.00 0.00 C ATOM 178 CD1 TYR A 15 -1.950 8.475 5.772 1.00 0.00 C ATOM 179 CD2 TYR A 15 -0.591 9.645 4.202 1.00 0.00 C ATOM 180 CE1 TYR A 15 -0.828 8.157 6.513 1.00 0.00 C ATOM 181 CE2 TYR A 15 0.536 9.330 4.936 1.00 0.00 C ATOM 182 CZ TYR A 15 0.412 8.586 6.090 1.00 0.00 C ATOM 183 OH TYR A 15 1.532 8.270 6.825 1.00 0.00 O ATOM 0 H TYR A 15 -2.463 8.095 1.618 1.00 0.00 H new ATOM 0 HA TYR A 15 -4.139 7.714 4.030 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -2.798 10.239 2.987 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -3.780 10.119 4.434 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -2.920 8.136 6.105 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -0.490 10.228 3.299 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -0.922 7.576 7.418 1.00 0.00 H new ATOM 0 HE2 TYR A 15 1.509 9.665 4.608 1.00 0.00 H new ATOM 0 HH TYR A 15 2.326 8.647 6.390 1.00 0.00 H new ATOM 193 N LEU A 16 -6.029 9.289 3.102 1.00 0.00 N ATOM 194 CA LEU A 16 -7.249 9.752 2.450 1.00 0.00 C ATOM 195 C LEU A 16 -7.481 11.236 2.719 1.00 0.00 C ATOM 196 O LEU A 16 -7.313 11.706 3.844 1.00 0.00 O ATOM 197 CB LEU A 16 -8.450 8.940 2.936 1.00 0.00 C ATOM 198 CG LEU A 16 -8.495 7.477 2.493 1.00 0.00 C ATOM 199 CD1 LEU A 16 -9.729 6.787 3.053 1.00 0.00 C ATOM 200 CD2 LEU A 16 -8.469 7.379 0.975 1.00 0.00 C ATOM 0 H LEU A 16 -6.035 9.378 4.118 1.00 0.00 H new ATOM 0 HA LEU A 16 -7.133 9.610 1.375 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -8.466 8.969 4.025 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -9.359 9.432 2.590 1.00 0.00 H new ATOM 0 HG LEU A 16 -7.613 6.971 2.885 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -9.744 5.747 2.727 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -9.705 6.826 4.142 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -10.624 7.293 2.692 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -8.502 6.331 0.677 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -9.332 7.901 0.562 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -7.554 7.835 0.597 1.00 0.00 H new ATOM 212 N SER A 17 -7.870 11.967 1.680 1.00 0.00 N ATOM 213 CA SER A 17 -8.124 13.397 1.803 1.00 0.00 C ATOM 214 C SER A 17 -9.328 13.659 2.703 1.00 0.00 C ATOM 215 O SER A 17 -10.181 12.796 2.910 1.00 0.00 O ATOM 216 CB SER A 17 -8.360 14.016 0.424 1.00 0.00 C ATOM 217 OG SER A 17 -9.736 14.000 0.086 1.00 0.00 O ATOM 0 H SER A 17 -8.016 11.592 0.743 1.00 0.00 H new ATOM 0 HA SER A 17 -7.246 13.859 2.255 1.00 0.00 H new ATOM 0 HB2 SER A 17 -7.992 15.042 0.415 1.00 0.00 H new ATOM 0 HB3 SER A 17 -7.792 13.467 -0.327 1.00 0.00 H new ATOM 0 HG SER A 17 -9.860 14.402 -0.799 1.00 0.00 H new ATOM 223 N PRO A 18 -9.400 14.881 3.252 1.00 0.00 N ATOM 224 CA PRO A 18 -10.495 15.287 4.139 1.00 0.00 C ATOM 225 C PRO A 18 -11.818 15.436 3.396 1.00 0.00 C ATOM 226 O PRO A 18 -12.808 15.901 3.960 1.00 0.00 O ATOM 227 CB PRO A 18 -10.030 16.642 4.679 1.00 0.00 C ATOM 228 CG PRO A 18 -9.099 17.164 3.640 1.00 0.00 C ATOM 229 CD PRO A 18 -8.419 15.960 3.050 1.00 0.00 C ATOM 0 HA PRO A 18 -10.687 14.546 4.915 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -10.872 17.317 4.832 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -9.529 16.534 5.641 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -9.641 17.720 2.875 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -8.371 17.848 4.076 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -8.192 16.104 1.994 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -7.476 15.745 3.552 1.00 0.00 H new ATOM 237 N GLN A 19 -11.827 15.037 2.128 1.00 0.00 N ATOM 238 CA GLN A 19 -13.030 15.126 1.308 1.00 0.00 C ATOM 239 C GLN A 19 -13.518 13.739 0.903 1.00 0.00 C ATOM 240 O GLN A 19 -14.680 13.560 0.542 1.00 0.00 O ATOM 241 CB GLN A 19 -12.761 15.969 0.060 1.00 0.00 C ATOM 242 CG GLN A 19 -12.993 17.457 0.269 1.00 0.00 C ATOM 243 CD GLN A 19 -12.924 18.246 -1.023 1.00 0.00 C ATOM 244 OE1 GLN A 19 -11.840 18.590 -1.497 1.00 0.00 O ATOM 245 NE2 GLN A 19 -14.083 18.537 -1.602 1.00 0.00 N ATOM 0 H GLN A 19 -11.016 14.649 1.646 1.00 0.00 H new ATOM 0 HA GLN A 19 -13.808 15.606 1.902 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -11.731 15.812 -0.259 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -13.402 15.620 -0.749 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -13.969 17.607 0.730 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -12.249 17.842 0.966 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -14.957 18.232 -1.174 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -14.099 19.065 -2.474 1.00 0.00 H new ATOM 254 N GLY A 20 -12.620 12.760 0.967 1.00 0.00 N ATOM 255 CA GLY A 20 -12.978 11.401 0.603 1.00 0.00 C ATOM 256 C GLY A 20 -12.017 10.797 -0.401 1.00 0.00 C ATOM 257 O GLY A 20 -11.917 9.576 -0.518 1.00 0.00 O ATOM 0 H GLY A 20 -11.652 12.884 1.264 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -12.998 10.782 1.500 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -13.985 11.393 0.187 1.00 0.00 H new ATOM 261 N ARG A 21 -11.309 11.654 -1.130 1.00 0.00 N ATOM 262 CA ARG A 21 -10.353 11.198 -2.132 1.00 0.00 C ATOM 263 C ARG A 21 -9.192 10.455 -1.477 1.00 0.00 C ATOM 264 O ARG A 21 -8.984 10.552 -0.267 1.00 0.00 O ATOM 265 CB ARG A 21 -9.823 12.384 -2.939 1.00 0.00 C ATOM 266 CG ARG A 21 -9.454 12.030 -4.370 1.00 0.00 C ATOM 267 CD ARG A 21 -10.687 11.709 -5.201 1.00 0.00 C ATOM 268 NE ARG A 21 -11.276 12.908 -5.791 1.00 0.00 N ATOM 269 CZ ARG A 21 -12.198 13.649 -5.186 1.00 0.00 C ATOM 270 NH1 ARG A 21 -12.633 13.315 -3.978 1.00 0.00 N ATOM 271 NH2 ARG A 21 -12.686 14.726 -5.788 1.00 0.00 N ATOM 0 H ARG A 21 -11.380 12.668 -1.045 1.00 0.00 H new ATOM 0 HA ARG A 21 -10.868 10.512 -2.804 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -10.577 13.171 -2.951 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -8.946 12.792 -2.437 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -8.914 12.861 -4.824 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -8.780 11.174 -4.372 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -10.419 11.010 -5.993 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -11.427 11.212 -4.574 1.00 0.00 H new ATOM 0 HE ARG A 21 -10.962 13.192 -6.719 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -12.260 12.488 -3.512 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -13.341 13.885 -3.515 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -12.353 14.986 -6.717 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -13.394 15.294 -5.322 1.00 0.00 H new ATOM 285 N ARG A 22 -8.441 9.713 -2.284 1.00 0.00 N ATOM 286 CA ARG A 22 -7.302 8.953 -1.783 1.00 0.00 C ATOM 287 C ARG A 22 -5.998 9.468 -2.383 1.00 0.00 C ATOM 288 O ARG A 22 -5.879 9.620 -3.599 1.00 0.00 O ATOM 289 CB ARG A 22 -7.473 7.467 -2.105 1.00 0.00 C ATOM 290 CG ARG A 22 -6.304 6.607 -1.652 1.00 0.00 C ATOM 291 CD ARG A 22 -6.595 5.127 -1.842 1.00 0.00 C ATOM 292 NE ARG A 22 -7.685 4.669 -0.984 1.00 0.00 N ATOM 293 CZ ARG A 22 -7.528 4.350 0.296 1.00 0.00 C ATOM 294 NH1 ARG A 22 -6.333 4.440 0.864 1.00 0.00 N ATOM 295 NH2 ARG A 22 -8.568 3.941 1.012 1.00 0.00 N ATOM 0 H ARG A 22 -8.601 9.622 -3.287 1.00 0.00 H new ATOM 0 HA ARG A 22 -7.259 9.081 -0.701 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -8.385 7.104 -1.631 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -7.604 7.350 -3.181 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -5.411 6.879 -2.215 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -6.091 6.805 -0.602 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -6.851 4.939 -2.885 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -5.696 4.550 -1.625 1.00 0.00 H new ATOM 0 HE ARG A 22 -8.617 4.590 -1.390 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -5.531 4.755 0.318 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -6.216 4.194 1.847 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -9.489 3.871 0.580 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -8.446 3.696 1.995 1.00 0.00 H new ATOM 309 N TYR A 23 -5.022 9.736 -1.522 1.00 0.00 N ATOM 310 CA TYR A 23 -3.727 10.237 -1.967 1.00 0.00 C ATOM 311 C TYR A 23 -2.596 9.631 -1.142 1.00 0.00 C ATOM 312 O TYR A 23 -2.804 9.191 -0.011 1.00 0.00 O ATOM 313 CB TYR A 23 -3.685 11.763 -1.866 1.00 0.00 C ATOM 314 CG TYR A 23 -3.630 12.275 -0.445 1.00 0.00 C ATOM 315 CD1 TYR A 23 -4.755 12.240 0.371 1.00 0.00 C ATOM 316 CD2 TYR A 23 -2.454 12.793 0.083 1.00 0.00 C ATOM 317 CE1 TYR A 23 -4.709 12.708 1.670 1.00 0.00 C ATOM 318 CE2 TYR A 23 -2.399 13.262 1.381 1.00 0.00 C ATOM 319 CZ TYR A 23 -3.529 13.217 2.171 1.00 0.00 C ATOM 320 OH TYR A 23 -3.479 13.683 3.464 1.00 0.00 O ATOM 0 H TYR A 23 -5.103 9.615 -0.513 1.00 0.00 H new ATOM 0 HA TYR A 23 -3.591 9.944 -3.008 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -2.815 12.131 -2.410 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -4.566 12.176 -2.358 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -5.680 11.840 -0.017 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.567 12.830 -0.532 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -5.593 12.675 2.290 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -1.476 13.662 1.775 1.00 0.00 H new ATOM 0 HH TYR A 23 -2.575 14.006 3.660 1.00 0.00 H new ATOM 330 N TYR A 24 -1.398 9.612 -1.717 1.00 0.00 N ATOM 331 CA TYR A 24 -0.233 9.058 -1.037 1.00 0.00 C ATOM 332 C TYR A 24 0.661 10.170 -0.495 1.00 0.00 C ATOM 333 O TYR A 24 0.579 11.317 -0.933 1.00 0.00 O ATOM 334 CB TYR A 24 0.564 8.166 -1.990 1.00 0.00 C ATOM 335 CG TYR A 24 -0.273 7.108 -2.672 1.00 0.00 C ATOM 336 CD1 TYR A 24 -1.386 6.563 -2.043 1.00 0.00 C ATOM 337 CD2 TYR A 24 0.048 6.653 -3.945 1.00 0.00 C ATOM 338 CE1 TYR A 24 -2.154 5.595 -2.662 1.00 0.00 C ATOM 339 CE2 TYR A 24 -0.715 5.687 -4.572 1.00 0.00 C ATOM 340 CZ TYR A 24 -1.815 5.161 -3.927 1.00 0.00 C ATOM 341 OH TYR A 24 -2.576 4.198 -4.547 1.00 0.00 O ATOM 0 H TYR A 24 -1.209 9.974 -2.652 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.585 8.458 -0.198 1.00 0.00 H new ATOM 0 HB2 TYR A 24 1.035 8.790 -2.750 1.00 0.00 H new ATOM 0 HB3 TYR A 24 1.366 7.680 -1.434 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -1.655 6.902 -1.054 1.00 0.00 H new ATOM 0 HD2 TYR A 24 0.909 7.062 -4.453 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -3.015 5.181 -2.158 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -0.452 5.345 -5.562 1.00 0.00 H new ATOM 0 HH TYR A 24 -2.203 4.006 -5.432 1.00 0.00 H new ATOM 351 N VAL A 25 1.515 9.820 0.461 1.00 0.00 N ATOM 352 CA VAL A 25 2.427 10.786 1.062 1.00 0.00 C ATOM 353 C VAL A 25 3.693 10.105 1.569 1.00 0.00 C ATOM 354 O VAL A 25 3.635 9.037 2.177 1.00 0.00 O ATOM 355 CB VAL A 25 1.759 11.536 2.230 1.00 0.00 C ATOM 356 CG1 VAL A 25 2.773 12.407 2.955 1.00 0.00 C ATOM 357 CG2 VAL A 25 0.590 12.370 1.728 1.00 0.00 C ATOM 0 H VAL A 25 1.595 8.875 0.836 1.00 0.00 H new ATOM 0 HA VAL A 25 2.690 11.501 0.282 1.00 0.00 H new ATOM 0 HB VAL A 25 1.375 10.802 2.938 1.00 0.00 H new ATOM 0 HG11 VAL A 25 2.283 12.929 3.777 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.574 11.782 3.349 1.00 0.00 H new ATOM 0 HG13 VAL A 25 3.190 13.136 2.260 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.130 12.893 2.566 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.948 13.097 0.999 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.147 11.718 1.258 1.00 0.00 H new ATOM 367 N ASN A 26 4.838 10.731 1.313 1.00 0.00 N ATOM 368 CA ASN A 26 6.120 10.185 1.743 1.00 0.00 C ATOM 369 C ASN A 26 6.584 10.842 3.039 1.00 0.00 C ATOM 370 O ASN A 26 6.531 12.064 3.183 1.00 0.00 O ATOM 371 CB ASN A 26 7.174 10.383 0.652 1.00 0.00 C ATOM 372 CG ASN A 26 8.380 9.484 0.843 1.00 0.00 C ATOM 373 OD1 ASN A 26 8.776 9.189 1.971 1.00 0.00 O ATOM 374 ND2 ASN A 26 8.972 9.045 -0.262 1.00 0.00 N ATOM 0 H ASN A 26 4.904 11.616 0.810 1.00 0.00 H new ATOM 0 HA ASN A 26 5.990 9.118 1.924 1.00 0.00 H new ATOM 0 HB2 ASN A 26 6.727 10.184 -0.322 1.00 0.00 H new ATOM 0 HB3 ASN A 26 7.497 11.424 0.648 1.00 0.00 H new ATOM 0 HD21 ASN A 26 9.789 8.438 -0.196 1.00 0.00 H new ATOM 0 HD22 ASN A 26 8.610 9.315 -1.176 1.00 0.00 H new ATOM 381 N THR A 27 7.040 10.023 3.982 1.00 0.00 N ATOM 382 CA THR A 27 7.513 10.524 5.266 1.00 0.00 C ATOM 383 C THR A 27 9.012 10.800 5.231 1.00 0.00 C ATOM 384 O THR A 27 9.525 11.605 6.008 1.00 0.00 O ATOM 385 CB THR A 27 7.212 9.529 6.402 1.00 0.00 C ATOM 386 OG1 THR A 27 7.769 8.247 6.091 1.00 0.00 O ATOM 387 CG2 THR A 27 5.713 9.396 6.623 1.00 0.00 C ATOM 0 H THR A 27 7.092 9.009 3.880 1.00 0.00 H new ATOM 0 HA THR A 27 6.980 11.455 5.458 1.00 0.00 H new ATOM 0 HB THR A 27 7.665 9.909 7.317 1.00 0.00 H new ATOM 0 HG1 THR A 27 7.575 7.621 6.819 1.00 0.00 H new ATOM 0 HG21 THR A 27 5.526 8.688 7.430 1.00 0.00 H new ATOM 0 HG22 THR A 27 5.297 10.368 6.889 1.00 0.00 H new ATOM 0 HG23 THR A 27 5.241 9.037 5.709 1.00 0.00 H new ATOM 395 N THR A 28 9.711 10.127 4.322 1.00 0.00 N ATOM 396 CA THR A 28 11.152 10.299 4.186 1.00 0.00 C ATOM 397 C THR A 28 11.495 11.708 3.717 1.00 0.00 C ATOM 398 O THR A 28 12.374 12.364 4.278 1.00 0.00 O ATOM 399 CB THR A 28 11.748 9.281 3.195 1.00 0.00 C ATOM 400 OG1 THR A 28 11.310 7.959 3.527 1.00 0.00 O ATOM 401 CG2 THR A 28 13.268 9.336 3.211 1.00 0.00 C ATOM 0 H THR A 28 9.302 9.458 3.669 1.00 0.00 H new ATOM 0 HA THR A 28 11.585 10.131 5.172 1.00 0.00 H new ATOM 0 HB THR A 28 11.401 9.537 2.194 1.00 0.00 H new ATOM 0 HG1 THR A 28 11.692 7.318 2.891 1.00 0.00 H new ATOM 0 HG21 THR A 28 13.666 8.608 2.504 1.00 0.00 H new ATOM 0 HG22 THR A 28 13.599 10.335 2.929 1.00 0.00 H new ATOM 0 HG23 THR A 28 13.630 9.104 4.213 1.00 0.00 H new ATOM 409 N THR A 29 10.796 12.171 2.685 1.00 0.00 N ATOM 410 CA THR A 29 11.027 13.503 2.141 1.00 0.00 C ATOM 411 C THR A 29 9.799 14.388 2.314 1.00 0.00 C ATOM 412 O THR A 29 9.654 15.404 1.635 1.00 0.00 O ATOM 413 CB THR A 29 11.397 13.443 0.647 1.00 0.00 C ATOM 414 OG1 THR A 29 11.614 14.765 0.142 1.00 0.00 O ATOM 415 CG2 THR A 29 10.298 12.762 -0.155 1.00 0.00 C ATOM 0 H THR A 29 10.065 11.642 2.209 1.00 0.00 H new ATOM 0 HA THR A 29 11.861 13.931 2.697 1.00 0.00 H new ATOM 0 HB THR A 29 12.313 12.861 0.545 1.00 0.00 H new ATOM 0 HG1 THR A 29 10.913 15.362 0.477 1.00 0.00 H new ATOM 0 HG21 THR A 29 10.581 12.731 -1.207 1.00 0.00 H new ATOM 0 HG22 THR A 29 10.156 11.746 0.213 1.00 0.00 H new ATOM 0 HG23 THR A 29 9.368 13.321 -0.046 1.00 0.00 H new ATOM 423 N ASN A 30 8.916 13.996 3.227 1.00 0.00 N ATOM 424 CA ASN A 30 7.699 14.756 3.489 1.00 0.00 C ATOM 425 C ASN A 30 7.130 15.333 2.197 1.00 0.00 C ATOM 426 O ASN A 30 6.789 16.514 2.131 1.00 0.00 O ATOM 427 CB ASN A 30 7.981 15.883 4.484 1.00 0.00 C ATOM 428 CG ASN A 30 8.902 15.447 5.607 1.00 0.00 C ATOM 429 OD1 ASN A 30 10.119 15.377 5.434 1.00 0.00 O ATOM 430 ND2 ASN A 30 8.324 15.150 6.765 1.00 0.00 N ATOM 0 H ASN A 30 9.020 13.157 3.797 1.00 0.00 H new ATOM 0 HA ASN A 30 6.962 14.078 3.919 1.00 0.00 H new ATOM 0 HB2 ASN A 30 8.429 16.725 3.957 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.040 16.235 4.906 1.00 0.00 H new ATOM 0 HD21 ASN A 30 8.893 14.849 7.557 1.00 0.00 H new ATOM 0 HD22 ASN A 30 7.311 15.222 6.863 1.00 0.00 H new ATOM 437 N GLU A 31 7.029 14.492 1.172 1.00 0.00 N ATOM 438 CA GLU A 31 6.501 14.920 -0.118 1.00 0.00 C ATOM 439 C GLU A 31 5.055 14.465 -0.292 1.00 0.00 C ATOM 440 O GLU A 31 4.667 13.396 0.182 1.00 0.00 O ATOM 441 CB GLU A 31 7.362 14.366 -1.255 1.00 0.00 C ATOM 442 CG GLU A 31 8.490 15.295 -1.672 1.00 0.00 C ATOM 443 CD GLU A 31 7.991 16.654 -2.123 1.00 0.00 C ATOM 444 OE1 GLU A 31 7.487 16.754 -3.261 1.00 0.00 O ATOM 445 OE2 GLU A 31 8.104 17.617 -1.336 1.00 0.00 O ATOM 0 H GLU A 31 7.306 13.511 1.210 1.00 0.00 H new ATOM 0 HA GLU A 31 6.527 16.009 -0.149 1.00 0.00 H new ATOM 0 HB2 GLU A 31 7.785 13.410 -0.947 1.00 0.00 H new ATOM 0 HB3 GLU A 31 6.726 14.170 -2.118 1.00 0.00 H new ATOM 0 HG2 GLU A 31 9.177 15.424 -0.836 1.00 0.00 H new ATOM 0 HG3 GLU A 31 9.056 14.833 -2.481 1.00 0.00 H new ATOM 452 N THR A 32 4.261 15.284 -0.975 1.00 0.00 N ATOM 453 CA THR A 32 2.858 14.968 -1.211 1.00 0.00 C ATOM 454 C THR A 32 2.619 14.582 -2.666 1.00 0.00 C ATOM 455 O THR A 32 3.131 15.225 -3.582 1.00 0.00 O ATOM 456 CB THR A 32 1.946 16.155 -0.849 1.00 0.00 C ATOM 457 OG1 THR A 32 2.326 16.696 0.421 1.00 0.00 O ATOM 458 CG2 THR A 32 0.488 15.725 -0.807 1.00 0.00 C ATOM 0 H THR A 32 4.566 16.171 -1.374 1.00 0.00 H new ATOM 0 HA THR A 32 2.612 14.122 -0.569 1.00 0.00 H new ATOM 0 HB THR A 32 2.060 16.919 -1.618 1.00 0.00 H new ATOM 0 HG1 THR A 32 1.742 17.451 0.643 1.00 0.00 H new ATOM 0 HG21 THR A 32 -0.136 16.580 -0.549 1.00 0.00 H new ATOM 0 HG22 THR A 32 0.193 15.342 -1.784 1.00 0.00 H new ATOM 0 HG23 THR A 32 0.360 14.944 -0.058 1.00 0.00 H new ATOM 466 N THR A 33 1.835 13.528 -2.873 1.00 0.00 N ATOM 467 CA THR A 33 1.527 13.056 -4.217 1.00 0.00 C ATOM 468 C THR A 33 0.069 12.626 -4.328 1.00 0.00 C ATOM 469 O THR A 33 -0.667 12.635 -3.342 1.00 0.00 O ATOM 470 CB THR A 33 2.431 11.875 -4.618 1.00 0.00 C ATOM 471 OG1 THR A 33 2.587 11.839 -6.041 1.00 0.00 O ATOM 472 CG2 THR A 33 1.846 10.557 -4.134 1.00 0.00 C ATOM 0 H THR A 33 1.402 12.985 -2.126 1.00 0.00 H new ATOM 0 HA THR A 33 1.709 13.890 -4.895 1.00 0.00 H new ATOM 0 HB THR A 33 3.405 12.016 -4.149 1.00 0.00 H new ATOM 0 HG1 THR A 33 2.305 10.963 -6.379 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.502 9.738 -4.429 1.00 0.00 H new ATOM 0 HG22 THR A 33 1.755 10.576 -3.048 1.00 0.00 H new ATOM 0 HG23 THR A 33 0.861 10.411 -4.578 1.00 0.00 H new ATOM 480 N TRP A 34 -0.341 12.250 -5.534 1.00 0.00 N ATOM 481 CA TRP A 34 -1.712 11.816 -5.774 1.00 0.00 C ATOM 482 C TRP A 34 -1.749 10.368 -6.252 1.00 0.00 C ATOM 483 O TRP A 34 -1.415 10.077 -7.400 1.00 0.00 O ATOM 484 CB TRP A 34 -2.384 12.724 -6.805 1.00 0.00 C ATOM 485 CG TRP A 34 -2.814 14.045 -6.243 1.00 0.00 C ATOM 486 CD1 TRP A 34 -2.254 15.265 -6.495 1.00 0.00 C ATOM 487 CD2 TRP A 34 -3.894 14.278 -5.332 1.00 0.00 C ATOM 488 NE1 TRP A 34 -2.920 16.242 -5.796 1.00 0.00 N ATOM 489 CE2 TRP A 34 -3.931 15.663 -5.075 1.00 0.00 C ATOM 490 CE3 TRP A 34 -4.834 13.453 -4.710 1.00 0.00 C ATOM 491 CZ2 TRP A 34 -4.871 16.237 -4.223 1.00 0.00 C ATOM 492 CZ3 TRP A 34 -5.766 14.024 -3.864 1.00 0.00 C ATOM 493 CH2 TRP A 34 -5.779 15.405 -3.628 1.00 0.00 C ATOM 0 H TRP A 34 0.256 12.237 -6.361 1.00 0.00 H new ATOM 0 HA TRP A 34 -2.257 11.882 -4.833 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -1.694 12.896 -7.631 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -3.254 12.212 -7.217 1.00 0.00 H new ATOM 0 HD1 TRP A 34 -1.411 15.436 -7.148 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -2.698 17.237 -5.811 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -4.833 12.388 -4.887 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -4.883 17.301 -4.039 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -6.496 13.395 -3.377 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -6.521 15.821 -2.963 1.00 0.00 H new ATOM 504 N GLU A 35 -2.158 9.467 -5.365 1.00 0.00 N ATOM 505 CA GLU A 35 -2.238 8.050 -5.699 1.00 0.00 C ATOM 506 C GLU A 35 -1.067 7.633 -6.585 1.00 0.00 C ATOM 507 O GLU A 35 -1.239 6.882 -7.545 1.00 0.00 O ATOM 508 CB GLU A 35 -3.561 7.742 -6.404 1.00 0.00 C ATOM 509 CG GLU A 35 -4.678 7.344 -5.455 1.00 0.00 C ATOM 510 CD GLU A 35 -6.028 7.268 -6.143 1.00 0.00 C ATOM 511 OE1 GLU A 35 -6.173 6.449 -7.074 1.00 0.00 O ATOM 512 OE2 GLU A 35 -6.938 8.028 -5.750 1.00 0.00 O ATOM 0 H GLU A 35 -2.439 9.693 -4.411 1.00 0.00 H new ATOM 0 HA GLU A 35 -2.189 7.481 -4.770 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -3.873 8.619 -6.972 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -3.402 6.937 -7.122 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -4.445 6.376 -5.011 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -4.730 8.064 -4.639 1.00 0.00 H new ATOM 519 N ARG A 36 0.122 8.126 -6.255 1.00 0.00 N ATOM 520 CA ARG A 36 1.320 7.807 -7.021 1.00 0.00 C ATOM 521 C ARG A 36 2.575 8.264 -6.282 1.00 0.00 C ATOM 522 O ARG A 36 2.896 9.451 -6.228 1.00 0.00 O ATOM 523 CB ARG A 36 1.260 8.466 -8.401 1.00 0.00 C ATOM 524 CG ARG A 36 0.357 7.738 -9.384 1.00 0.00 C ATOM 525 CD ARG A 36 0.887 7.839 -10.806 1.00 0.00 C ATOM 526 NE ARG A 36 -0.189 7.820 -11.793 1.00 0.00 N ATOM 527 CZ ARG A 36 -0.768 6.706 -12.228 1.00 0.00 C ATOM 528 NH1 ARG A 36 -0.377 5.527 -11.765 1.00 0.00 N ATOM 529 NH2 ARG A 36 -1.741 6.771 -13.128 1.00 0.00 N ATOM 0 H ARG A 36 0.281 8.748 -5.462 1.00 0.00 H new ATOM 0 HA ARG A 36 1.365 6.725 -7.144 1.00 0.00 H new ATOM 0 HB2 ARG A 36 0.909 9.492 -8.290 1.00 0.00 H new ATOM 0 HB3 ARG A 36 2.267 8.517 -8.814 1.00 0.00 H new ATOM 0 HG2 ARG A 36 0.276 6.689 -9.098 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -0.647 8.159 -9.338 1.00 0.00 H new ATOM 0 HD2 ARG A 36 1.462 8.759 -10.914 1.00 0.00 H new ATOM 0 HD3 ARG A 36 1.570 7.011 -10.998 1.00 0.00 H new ATOM 0 HE ARG A 36 -0.514 8.711 -12.169 1.00 0.00 H new ATOM 0 HH11 ARG A 36 0.370 5.473 -11.073 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -0.823 4.674 -12.101 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -2.045 7.676 -13.486 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -2.185 5.916 -13.462 1.00 0.00 H new ATOM 543 N PRO A 37 3.302 7.299 -5.699 1.00 0.00 N ATOM 544 CA PRO A 37 4.533 7.578 -4.952 1.00 0.00 C ATOM 545 C PRO A 37 5.673 8.023 -5.861 1.00 0.00 C ATOM 546 O PRO A 37 5.452 8.403 -7.011 1.00 0.00 O ATOM 547 CB PRO A 37 4.863 6.233 -4.299 1.00 0.00 C ATOM 548 CG PRO A 37 4.223 5.217 -5.180 1.00 0.00 C ATOM 549 CD PRO A 37 2.979 5.863 -5.722 1.00 0.00 C ATOM 0 HA PRO A 37 4.403 8.393 -4.240 1.00 0.00 H new ATOM 0 HB2 PRO A 37 5.940 6.078 -4.234 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.471 6.179 -3.283 1.00 0.00 H new ATOM 0 HG2 PRO A 37 4.893 4.923 -5.988 1.00 0.00 H new ATOM 0 HG3 PRO A 37 3.981 4.313 -4.621 1.00 0.00 H new ATOM 0 HD2 PRO A 37 2.754 5.518 -6.731 1.00 0.00 H new ATOM 0 HD3 PRO A 37 2.108 5.637 -5.107 1.00 0.00 H new