USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 226 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 16 ASN : amide:sc= -0.952 K(o=-4.4,f=-23!) USER MOD Set 1.2: A 35 ASN : amide:sc= -3.45 K(o=-4.4,f=-15!) USER MOD Single : A 8 SER OG : rot 139:sc= 2.01 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.125 USER MOD Single : A 19 LYS NZ :NH3+ 157:sc= -0.039 (180deg=-0.268) USER MOD Single : A 23 GLN : amide:sc= -0.762 K(o=-0.76,f=-3.5!) USER MOD Single : A 27 CYS SG : rot -52:sc= -0.153 USER MOD Single : A 30 GLN : amide:sc= -0.168 K(o=-0.17,f=-1.4) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.00083) USER MOD ----------------------------------------------------------------- ATOM 78 N CYS A 7 3.272 10.661 -10.420 1.00 72.03 N ATOM 79 CA CYS A 7 3.198 11.541 -11.581 1.00 21.10 C ATOM 80 C CYS A 7 1.830 11.443 -12.250 1.00 44.43 C ATOM 81 O CYS A 7 0.902 10.843 -11.707 1.00 3.14 O ATOM 82 CB CYS A 7 4.296 11.187 -12.585 1.00 2.22 C ATOM 83 SG CYS A 7 5.949 10.995 -11.844 1.00 22.23 S ATOM 0 HA CYS A 7 3.344 12.566 -11.240 1.00 21.10 H new ATOM 0 HB2 CYS A 7 4.026 10.259 -13.090 1.00 2.22 H new ATOM 0 HB3 CYS A 7 4.340 11.964 -13.348 1.00 2.22 H new ATOM 88 N SER A 8 1.713 12.037 -13.434 1.00 33.04 N ATOM 89 CA SER A 8 0.458 12.021 -14.176 1.00 71.12 C ATOM 90 C SER A 8 0.448 10.892 -15.202 1.00 24.50 C ATOM 91 O SER A 8 1.325 10.026 -15.198 1.00 4.11 O ATOM 92 CB SER A 8 0.239 13.363 -14.878 1.00 20.34 C ATOM 93 OG SER A 8 1.290 14.268 -14.587 1.00 42.03 O ATOM 0 H SER A 8 2.472 12.535 -13.899 1.00 33.04 H new ATOM 0 HA SER A 8 -0.352 11.852 -13.467 1.00 71.12 H new ATOM 0 HB2 SER A 8 0.176 13.208 -15.955 1.00 20.34 H new ATOM 0 HB3 SER A 8 -0.712 13.791 -14.562 1.00 20.34 H new ATOM 0 HG SER A 8 1.537 14.756 -15.401 1.00 42.03 H new ATOM 99 N LEU A 9 -0.549 10.906 -16.078 1.00 61.21 N ATOM 100 CA LEU A 9 -0.675 9.883 -17.110 1.00 72.14 C ATOM 101 C LEU A 9 0.449 10.002 -18.136 1.00 30.33 C ATOM 102 O LEU A 9 1.303 9.124 -18.240 1.00 65.31 O ATOM 103 CB LEU A 9 -2.031 9.999 -17.809 1.00 32.31 C ATOM 104 CG LEU A 9 -3.225 10.318 -16.908 1.00 23.32 C ATOM 105 CD1 LEU A 9 -3.592 11.789 -17.010 1.00 54.00 C ATOM 106 CD2 LEU A 9 -4.416 9.442 -17.270 1.00 11.24 C ATOM 0 H LEU A 9 -1.283 11.614 -16.095 1.00 61.21 H new ATOM 0 HA LEU A 9 -0.602 8.907 -16.629 1.00 72.14 H new ATOM 0 HB2 LEU A 9 -1.959 10.775 -18.571 1.00 32.31 H new ATOM 0 HB3 LEU A 9 -2.232 9.061 -18.326 1.00 32.31 H new ATOM 0 HG LEU A 9 -2.944 10.106 -15.876 1.00 23.32 H new ATOM 0 HD11 LEU A 9 -4.444 11.997 -16.362 1.00 54.00 H new ATOM 0 HD12 LEU A 9 -2.743 12.398 -16.700 1.00 54.00 H new ATOM 0 HD13 LEU A 9 -3.853 12.028 -18.041 1.00 54.00 H new ATOM 0 HD21 LEU A 9 -5.256 9.683 -16.619 1.00 11.24 H new ATOM 0 HD22 LEU A 9 -4.698 9.622 -18.307 1.00 11.24 H new ATOM 0 HD23 LEU A 9 -4.148 8.393 -17.143 1.00 11.24 H new ATOM 118 N GLY A 10 0.443 11.097 -18.889 1.00 35.14 N ATOM 119 CA GLY A 10 1.467 11.313 -19.893 1.00 14.01 C ATOM 120 C GLY A 10 2.659 12.076 -19.352 1.00 30.24 C ATOM 121 O GLY A 10 3.155 13.003 -19.992 1.00 45.42 O ATOM 0 H GLY A 10 -0.254 11.839 -18.821 1.00 35.14 H new ATOM 0 HA2 GLY A 10 1.801 10.350 -20.279 1.00 14.01 H new ATOM 0 HA3 GLY A 10 1.039 11.862 -20.732 1.00 14.01 H new ATOM 125 N TYR A 11 3.119 11.688 -18.168 1.00 65.33 N ATOM 126 CA TYR A 11 4.259 12.344 -17.537 1.00 2.11 C ATOM 127 C TYR A 11 5.259 11.317 -17.015 1.00 21.52 C ATOM 128 O TYR A 11 4.883 10.215 -16.616 1.00 63.44 O ATOM 129 CB TYR A 11 3.787 13.242 -16.392 1.00 64.41 C ATOM 130 CG TYR A 11 3.080 14.494 -16.857 1.00 32.13 C ATOM 131 CD1 TYR A 11 1.855 14.423 -17.510 1.00 23.55 C ATOM 132 CD2 TYR A 11 3.636 15.749 -16.642 1.00 54.31 C ATOM 133 CE1 TYR A 11 1.206 15.565 -17.937 1.00 21.22 C ATOM 134 CE2 TYR A 11 2.992 16.898 -17.065 1.00 24.44 C ATOM 135 CZ TYR A 11 1.778 16.800 -17.712 1.00 31.13 C ATOM 136 OH TYR A 11 1.133 17.940 -18.134 1.00 44.22 O ATOM 0 H TYR A 11 2.720 10.922 -17.625 1.00 65.33 H new ATOM 0 HA TYR A 11 4.756 12.957 -18.289 1.00 2.11 H new ATOM 0 HB2 TYR A 11 3.116 12.673 -15.749 1.00 64.41 H new ATOM 0 HB3 TYR A 11 4.647 13.525 -15.785 1.00 64.41 H new ATOM 0 HD1 TYR A 11 1.403 13.458 -17.687 1.00 23.55 H new ATOM 0 HD2 TYR A 11 4.587 15.829 -16.136 1.00 54.31 H new ATOM 0 HE1 TYR A 11 0.255 15.491 -18.444 1.00 21.22 H new ATOM 0 HE2 TYR A 11 3.437 17.866 -16.890 1.00 24.44 H new ATOM 0 HH TYR A 11 1.669 18.726 -17.897 1.00 44.22 H new ATOM 146 N PHE A 12 6.535 11.688 -17.019 1.00 72.34 N ATOM 147 CA PHE A 12 7.590 10.800 -16.546 1.00 43.12 C ATOM 148 C PHE A 12 8.602 11.563 -15.696 1.00 11.34 C ATOM 149 O PHE A 12 8.789 12.772 -15.842 1.00 61.50 O ATOM 150 CB PHE A 12 8.300 10.139 -17.731 1.00 13.34 C ATOM 151 CG PHE A 12 9.033 11.113 -18.609 1.00 31.20 C ATOM 152 CD1 PHE A 12 8.338 11.974 -19.443 1.00 62.22 C ATOM 153 CD2 PHE A 12 10.418 11.167 -18.600 1.00 63.20 C ATOM 154 CE1 PHE A 12 9.010 12.870 -20.252 1.00 11.41 C ATOM 155 CE2 PHE A 12 11.095 12.061 -19.406 1.00 53.44 C ATOM 156 CZ PHE A 12 10.390 12.913 -20.235 1.00 1.44 C ATOM 0 H PHE A 12 6.863 12.597 -17.344 1.00 72.34 H new ATOM 0 HA PHE A 12 7.131 10.028 -15.929 1.00 43.12 H new ATOM 0 HB2 PHE A 12 9.006 9.399 -17.355 1.00 13.34 H new ATOM 0 HB3 PHE A 12 7.565 9.602 -18.331 1.00 13.34 H new ATOM 0 HD1 PHE A 12 7.259 11.944 -19.461 1.00 62.22 H new ATOM 0 HD2 PHE A 12 10.974 10.502 -17.955 1.00 63.20 H new ATOM 0 HE1 PHE A 12 8.456 13.536 -20.897 1.00 11.41 H new ATOM 0 HE2 PHE A 12 12.174 12.094 -19.389 1.00 53.44 H new ATOM 0 HZ PHE A 12 10.917 13.611 -20.868 1.00 1.44 H new ATOM 166 N PRO A 13 9.270 10.842 -14.783 1.00 64.34 N ATOM 167 CA PRO A 13 10.273 11.429 -13.890 1.00 22.30 C ATOM 168 C PRO A 13 11.538 11.844 -14.633 1.00 3.14 C ATOM 169 O PRO A 13 11.695 11.559 -15.820 1.00 11.14 O ATOM 170 CB PRO A 13 10.577 10.296 -12.906 1.00 1.41 C ATOM 171 CG PRO A 13 10.248 9.049 -13.650 1.00 2.11 C ATOM 172 CD PRO A 13 9.098 9.397 -14.554 1.00 71.21 C ATOM 0 HA PRO A 13 9.912 12.340 -13.413 1.00 22.30 H new ATOM 0 HB2 PRO A 13 11.623 10.309 -12.598 1.00 1.41 H new ATOM 0 HB3 PRO A 13 9.977 10.387 -12.001 1.00 1.41 H new ATOM 0 HG2 PRO A 13 11.105 8.701 -14.226 1.00 2.11 H new ATOM 0 HG3 PRO A 13 9.977 8.246 -12.965 1.00 2.11 H new ATOM 0 HD2 PRO A 13 9.136 8.835 -15.487 1.00 71.21 H new ATOM 0 HD3 PRO A 13 8.138 9.175 -14.087 1.00 71.21 H new ATOM 180 N CYS A 14 12.440 12.518 -13.926 1.00 21.32 N ATOM 181 CA CYS A 14 13.693 12.972 -14.518 1.00 34.21 C ATOM 182 C CYS A 14 14.862 12.116 -14.039 1.00 11.32 C ATOM 183 O CYS A 14 15.391 11.295 -14.787 1.00 52.23 O ATOM 184 CB CYS A 14 13.943 14.440 -14.167 1.00 22.10 C ATOM 185 SG CYS A 14 13.020 15.620 -15.202 1.00 40.33 S ATOM 0 H CYS A 14 12.326 12.762 -12.942 1.00 21.32 H new ATOM 0 HA CYS A 14 13.613 12.873 -15.600 1.00 34.21 H new ATOM 0 HB2 CYS A 14 13.676 14.603 -13.123 1.00 22.10 H new ATOM 0 HB3 CYS A 14 15.009 14.648 -14.260 1.00 22.10 H new ATOM 190 N GLY A 15 15.261 12.316 -12.786 1.00 30.40 N ATOM 191 CA GLY A 15 16.364 11.556 -12.230 1.00 31.21 C ATOM 192 C GLY A 15 16.453 11.683 -10.721 1.00 1.51 C ATOM 193 O GLY A 15 15.531 11.301 -10.004 1.00 20.11 O ATOM 0 H GLY A 15 14.840 12.990 -12.147 1.00 30.40 H new ATOM 0 HA2 GLY A 15 16.249 10.506 -12.497 1.00 31.21 H new ATOM 0 HA3 GLY A 15 17.298 11.898 -12.676 1.00 31.21 H new ATOM 197 N ASN A 16 17.569 12.222 -10.240 1.00 53.52 N ATOM 198 CA ASN A 16 17.777 12.398 -8.807 1.00 74.24 C ATOM 199 C ASN A 16 16.592 13.115 -8.170 1.00 74.01 C ATOM 200 O ASN A 16 16.108 12.715 -7.110 1.00 75.33 O ATOM 201 CB ASN A 16 19.063 13.185 -8.550 1.00 23.33 C ATOM 202 CG ASN A 16 19.335 14.216 -9.628 1.00 44.14 C ATOM 203 OD1 ASN A 16 18.474 15.033 -9.953 1.00 51.33 O ATOM 204 ND2 ASN A 16 20.539 14.181 -10.189 1.00 34.34 N ATOM 0 H ASN A 16 18.343 12.544 -10.821 1.00 53.52 H new ATOM 0 HA ASN A 16 17.867 11.411 -8.354 1.00 74.24 H new ATOM 0 HB2 ASN A 16 18.993 13.684 -7.583 1.00 23.33 H new ATOM 0 HB3 ASN A 16 19.904 12.493 -8.492 1.00 23.33 H new ATOM 0 HD21 ASN A 16 20.780 14.849 -10.921 1.00 34.34 H new ATOM 0 HD22 ASN A 16 21.222 13.486 -9.888 1.00 34.34 H new ATOM 211 N ILE A 17 16.129 14.177 -8.822 1.00 65.14 N ATOM 212 CA ILE A 17 15.000 14.949 -8.319 1.00 54.15 C ATOM 213 C ILE A 17 13.693 14.177 -8.473 1.00 64.23 C ATOM 214 O ILE A 17 12.722 14.429 -7.760 1.00 61.20 O ATOM 215 CB ILE A 17 14.873 16.300 -9.049 1.00 35.34 C ATOM 216 CG1 ILE A 17 16.225 17.015 -9.081 1.00 72.24 C ATOM 217 CG2 ILE A 17 13.824 17.171 -8.372 1.00 62.01 C ATOM 218 CD1 ILE A 17 16.971 16.960 -7.767 1.00 30.14 C ATOM 0 H ILE A 17 16.519 14.522 -9.699 1.00 65.14 H new ATOM 0 HA ILE A 17 15.189 15.132 -7.261 1.00 54.15 H new ATOM 0 HB ILE A 17 14.556 16.114 -10.075 1.00 35.34 H new ATOM 0 HG12 ILE A 17 16.844 16.569 -9.859 1.00 72.24 H new ATOM 0 HG13 ILE A 17 16.068 18.058 -9.357 1.00 72.24 H new ATOM 0 HG21 ILE A 17 13.746 18.122 -8.899 1.00 62.01 H new ATOM 0 HG22 ILE A 17 12.860 16.663 -8.394 1.00 62.01 H new ATOM 0 HG23 ILE A 17 14.114 17.352 -7.337 1.00 62.01 H new ATOM 0 HD11 ILE A 17 17.920 17.487 -7.865 1.00 30.14 H new ATOM 0 HD12 ILE A 17 16.372 17.432 -6.988 1.00 30.14 H new ATOM 0 HD13 ILE A 17 17.160 15.920 -7.499 1.00 30.14 H new ATOM 230 N THR A 18 13.678 13.233 -9.409 1.00 73.23 N ATOM 231 CA THR A 18 12.492 12.422 -9.658 1.00 32.15 C ATOM 232 C THR A 18 11.300 13.294 -10.039 1.00 3.14 C ATOM 233 O THR A 18 10.148 12.880 -9.908 1.00 3.22 O ATOM 234 CB THR A 18 12.121 11.577 -8.424 1.00 64.11 C ATOM 235 OG1 THR A 18 13.276 11.381 -7.601 1.00 21.45 O ATOM 236 CG2 THR A 18 11.555 10.229 -8.842 1.00 73.04 C ATOM 0 H THR A 18 14.474 13.011 -10.007 1.00 73.23 H new ATOM 0 HA THR A 18 12.732 11.756 -10.487 1.00 32.15 H new ATOM 0 HB THR A 18 11.359 12.113 -7.859 1.00 64.11 H new ATOM 0 HG1 THR A 18 13.032 10.844 -6.818 1.00 21.45 H new ATOM 0 HG21 THR A 18 11.300 9.650 -7.954 1.00 73.04 H new ATOM 0 HG22 THR A 18 10.660 10.381 -9.445 1.00 73.04 H new ATOM 0 HG23 THR A 18 12.299 9.688 -9.427 1.00 73.04 H new ATOM 244 N LYS A 19 11.584 14.502 -10.511 1.00 1.15 N ATOM 245 CA LYS A 19 10.536 15.433 -10.914 1.00 24.15 C ATOM 246 C LYS A 19 9.786 14.912 -12.135 1.00 60.03 C ATOM 247 O LYS A 19 10.396 14.504 -13.124 1.00 25.14 O ATOM 248 CB LYS A 19 11.136 16.808 -11.219 1.00 23.24 C ATOM 249 CG LYS A 19 10.139 17.947 -11.095 1.00 53.24 C ATOM 250 CD LYS A 19 10.802 19.215 -10.585 1.00 21.23 C ATOM 251 CE LYS A 19 10.908 20.267 -11.677 1.00 3.40 C ATOM 252 NZ LYS A 19 9.569 20.755 -12.110 1.00 43.41 N1+ ATOM 0 H LYS A 19 12.532 14.860 -10.624 1.00 1.15 H new ATOM 0 HA LYS A 19 9.830 15.526 -10.088 1.00 24.15 H new ATOM 0 HB2 LYS A 19 11.969 16.990 -10.541 1.00 23.24 H new ATOM 0 HB3 LYS A 19 11.544 16.801 -12.230 1.00 23.24 H new ATOM 0 HG2 LYS A 19 9.682 18.139 -12.066 1.00 53.24 H new ATOM 0 HG3 LYS A 19 9.336 17.657 -10.417 1.00 53.24 H new ATOM 0 HD2 LYS A 19 10.230 19.615 -9.748 1.00 21.23 H new ATOM 0 HD3 LYS A 19 11.797 18.980 -10.207 1.00 21.23 H new ATOM 0 HE2 LYS A 19 11.501 21.107 -11.315 1.00 3.40 H new ATOM 0 HE3 LYS A 19 11.437 19.849 -12.534 1.00 3.40 H new ATOM 0 HZ1 LYS A 19 9.665 21.698 -12.538 1.00 43.41 H new ATOM 0 HZ2 LYS A 19 9.169 20.097 -12.809 1.00 43.41 H new ATOM 0 HZ3 LYS A 19 8.937 20.811 -11.286 1.00 43.41 H new ATOM 266 N CYS A 20 8.460 14.930 -12.061 1.00 62.43 N ATOM 267 CA CYS A 20 7.625 14.459 -13.161 1.00 21.24 C ATOM 268 C CYS A 20 7.414 15.563 -14.192 1.00 62.25 C ATOM 269 O CYS A 20 7.055 16.689 -13.847 1.00 71.22 O ATOM 270 CB CYS A 20 6.274 13.974 -12.632 1.00 23.25 C ATOM 271 SG CYS A 20 6.394 12.868 -11.190 1.00 33.44 S ATOM 0 H CYS A 20 7.939 15.266 -11.251 1.00 62.43 H new ATOM 0 HA CYS A 20 8.137 13.627 -13.644 1.00 21.24 H new ATOM 0 HB2 CYS A 20 5.669 14.840 -12.363 1.00 23.25 H new ATOM 0 HB3 CYS A 20 5.748 13.454 -13.433 1.00 23.25 H new ATOM 276 N ILE A 21 7.638 15.232 -15.460 1.00 62.42 N ATOM 277 CA ILE A 21 7.471 16.193 -16.542 1.00 14.24 C ATOM 278 C ILE A 21 6.583 15.630 -17.645 1.00 50.24 C ATOM 279 O ILE A 21 6.433 14.418 -17.798 1.00 20.11 O ATOM 280 CB ILE A 21 8.827 16.601 -17.147 1.00 14.10 C ATOM 281 CG1 ILE A 21 9.701 15.366 -17.374 1.00 33.03 C ATOM 282 CG2 ILE A 21 9.534 17.598 -16.240 1.00 35.33 C ATOM 283 CD1 ILE A 21 10.720 15.542 -18.479 1.00 30.35 C ATOM 0 H ILE A 21 7.936 14.304 -15.762 1.00 62.42 H new ATOM 0 HA ILE A 21 6.995 17.074 -16.111 1.00 14.24 H new ATOM 0 HB ILE A 21 8.649 17.079 -18.110 1.00 14.10 H new ATOM 0 HG12 ILE A 21 10.220 15.123 -16.447 1.00 33.03 H new ATOM 0 HG13 ILE A 21 9.061 14.517 -17.613 1.00 33.03 H new ATOM 0 HG21 ILE A 21 10.491 17.877 -16.681 1.00 35.33 H new ATOM 0 HG22 ILE A 21 8.915 18.488 -16.125 1.00 35.33 H new ATOM 0 HG23 ILE A 21 9.703 17.145 -15.263 1.00 35.33 H new ATOM 0 HD11 ILE A 21 11.304 14.628 -18.584 1.00 30.35 H new ATOM 0 HD12 ILE A 21 10.207 15.755 -19.417 1.00 30.35 H new ATOM 0 HD13 ILE A 21 11.384 16.370 -18.233 1.00 30.35 H new ATOM 295 N PRO A 22 5.980 16.530 -18.437 1.00 43.55 N ATOM 296 CA PRO A 22 5.098 16.145 -19.544 1.00 2.43 C ATOM 297 C PRO A 22 5.860 15.498 -20.695 1.00 24.02 C ATOM 298 O PRO A 22 6.941 15.953 -21.068 1.00 65.12 O ATOM 299 CB PRO A 22 4.487 17.477 -19.989 1.00 23.35 C ATOM 300 CG PRO A 22 5.483 18.506 -19.577 1.00 54.03 C ATOM 301 CD PRO A 22 6.114 17.990 -18.314 1.00 14.52 C ATOM 0 HA PRO A 22 4.361 15.402 -19.239 1.00 2.43 H new ATOM 0 HB2 PRO A 22 4.320 17.496 -21.066 1.00 23.35 H new ATOM 0 HB3 PRO A 22 3.521 17.648 -19.514 1.00 23.35 H new ATOM 0 HG2 PRO A 22 6.232 18.657 -20.354 1.00 54.03 H new ATOM 0 HG3 PRO A 22 5.002 19.469 -19.407 1.00 54.03 H new ATOM 0 HD2 PRO A 22 7.158 18.292 -18.234 1.00 14.52 H new ATOM 0 HD3 PRO A 22 5.604 18.367 -17.427 1.00 14.52 H new ATOM 309 N GLN A 23 5.290 14.436 -21.252 1.00 70.15 N ATOM 310 CA GLN A 23 5.917 13.726 -22.361 1.00 44.34 C ATOM 311 C GLN A 23 6.322 14.694 -23.467 1.00 52.54 C ATOM 312 O GLN A 23 7.242 14.422 -24.239 1.00 42.42 O ATOM 313 CB GLN A 23 4.967 12.665 -22.918 1.00 44.34 C ATOM 314 CG GLN A 23 5.430 11.239 -22.663 1.00 23.11 C ATOM 315 CD GLN A 23 4.572 10.521 -21.639 1.00 2.55 C ATOM 316 OE1 GLN A 23 3.410 10.206 -21.897 1.00 2.42 O ATOM 317 NE2 GLN A 23 5.143 10.259 -20.468 1.00 54.12 N ATOM 0 H GLN A 23 4.395 14.047 -20.954 1.00 70.15 H new ATOM 0 HA GLN A 23 6.815 13.237 -21.984 1.00 44.34 H new ATOM 0 HB2 GLN A 23 3.981 12.803 -22.474 1.00 44.34 H new ATOM 0 HB3 GLN A 23 4.857 12.816 -23.992 1.00 44.34 H new ATOM 0 HG2 GLN A 23 5.413 10.682 -23.600 1.00 23.11 H new ATOM 0 HG3 GLN A 23 6.464 11.253 -22.319 1.00 23.11 H new ATOM 0 HE21 GLN A 23 6.109 10.539 -20.298 1.00 54.12 H new ATOM 0 HE22 GLN A 23 4.615 9.778 -19.739 1.00 54.12 H new ATOM 326 N PHE A 24 5.628 15.825 -23.540 1.00 43.51 N ATOM 327 CA PHE A 24 5.915 16.834 -24.554 1.00 14.11 C ATOM 328 C PHE A 24 7.398 17.191 -24.562 1.00 3.00 C ATOM 329 O PHE A 24 7.948 17.581 -25.592 1.00 45.02 O ATOM 330 CB PHE A 24 5.077 18.090 -24.304 1.00 41.31 C ATOM 331 CG PHE A 24 3.944 18.259 -25.275 1.00 63.54 C ATOM 332 CD1 PHE A 24 2.977 17.275 -25.407 1.00 15.12 C ATOM 333 CD2 PHE A 24 3.846 19.398 -26.055 1.00 52.30 C ATOM 334 CE1 PHE A 24 1.932 17.427 -26.300 1.00 44.50 C ATOM 335 CE2 PHE A 24 2.803 19.556 -26.950 1.00 1.44 C ATOM 336 CZ PHE A 24 1.846 18.569 -27.071 1.00 55.03 C ATOM 0 H PHE A 24 4.863 16.066 -22.910 1.00 43.51 H new ATOM 0 HA PHE A 24 5.655 16.419 -25.528 1.00 14.11 H new ATOM 0 HB2 PHE A 24 4.675 18.053 -23.292 1.00 41.31 H new ATOM 0 HB3 PHE A 24 5.724 18.965 -24.358 1.00 41.31 H new ATOM 0 HD1 PHE A 24 3.040 16.380 -24.806 1.00 15.12 H new ATOM 0 HD2 PHE A 24 4.593 20.173 -25.964 1.00 52.30 H new ATOM 0 HE1 PHE A 24 1.184 16.653 -26.394 1.00 44.50 H new ATOM 0 HE2 PHE A 24 2.738 20.450 -27.553 1.00 1.44 H new ATOM 0 HZ PHE A 24 1.030 18.690 -27.768 1.00 55.03 H new ATOM 346 N TRP A 25 8.039 17.056 -23.407 1.00 40.22 N ATOM 347 CA TRP A 25 9.459 17.364 -23.281 1.00 30.13 C ATOM 348 C TRP A 25 10.286 16.088 -23.171 1.00 62.12 C ATOM 349 O TRP A 25 11.192 15.994 -22.343 1.00 60.23 O ATOM 350 CB TRP A 25 9.703 18.251 -22.058 1.00 32.54 C ATOM 351 CG TRP A 25 8.703 19.359 -21.919 1.00 22.12 C ATOM 352 CD1 TRP A 25 7.949 19.911 -22.915 1.00 11.31 C ATOM 353 CD2 TRP A 25 8.352 20.051 -20.716 1.00 22.24 C ATOM 354 NE1 TRP A 25 7.150 20.905 -22.402 1.00 54.31 N ATOM 355 CE2 TRP A 25 7.377 21.010 -21.056 1.00 44.42 C ATOM 356 CE3 TRP A 25 8.764 19.953 -19.384 1.00 24.01 C ATOM 357 CZ2 TRP A 25 6.812 21.863 -20.112 1.00 12.23 C ATOM 358 CZ3 TRP A 25 8.202 20.801 -18.449 1.00 73.44 C ATOM 359 CH2 TRP A 25 7.234 21.745 -18.816 1.00 41.10 C ATOM 0 H TRP A 25 7.599 16.736 -22.545 1.00 40.22 H new ATOM 0 HA TRP A 25 9.770 17.900 -24.178 1.00 30.13 H new ATOM 0 HB2 TRP A 25 9.678 17.634 -21.160 1.00 32.54 H new ATOM 0 HB3 TRP A 25 10.703 18.680 -22.123 1.00 32.54 H new ATOM 0 HD1 TRP A 25 7.976 19.611 -23.952 1.00 11.31 H new ATOM 0 HE1 TRP A 25 6.494 21.473 -22.938 1.00 54.31 H new ATOM 0 HE3 TRP A 25 9.508 19.227 -19.091 1.00 24.01 H new ATOM 0 HZ2 TRP A 25 6.067 22.592 -20.393 1.00 12.23 H new ATOM 0 HZ3 TRP A 25 8.514 20.735 -17.417 1.00 73.44 H new ATOM 0 HH2 TRP A 25 6.813 22.392 -18.061 1.00 41.10 H new ATOM 370 N ARG A 26 9.969 15.109 -24.011 1.00 50.33 N ATOM 371 CA ARG A 26 10.683 13.838 -24.008 1.00 74.22 C ATOM 372 C ARG A 26 11.307 13.560 -25.372 1.00 13.32 C ATOM 373 O ARG A 26 10.665 13.738 -26.409 1.00 20.45 O ATOM 374 CB ARG A 26 9.735 12.698 -23.628 1.00 44.11 C ATOM 375 CG ARG A 26 10.451 11.445 -23.151 1.00 24.05 C ATOM 376 CD ARG A 26 9.478 10.440 -22.556 1.00 22.43 C ATOM 377 NE ARG A 26 10.144 9.497 -21.659 1.00 53.40 N ATOM 378 CZ ARG A 26 9.595 8.360 -21.250 1.00 63.20 C ATOM 379 NH1 ARG A 26 8.378 8.024 -21.654 1.00 51.14 N1+ ATOM 380 NH2 ARG A 26 10.264 7.555 -20.435 1.00 60.43 N ATOM 0 H ARG A 26 9.222 15.171 -24.703 1.00 50.33 H new ATOM 0 HA ARG A 26 11.482 13.901 -23.269 1.00 74.22 H new ATOM 0 HB2 ARG A 26 9.062 13.043 -22.843 1.00 44.11 H new ATOM 0 HB3 ARG A 26 9.117 12.447 -24.490 1.00 44.11 H new ATOM 0 HG2 ARG A 26 10.982 10.988 -23.986 1.00 24.05 H new ATOM 0 HG3 ARG A 26 11.199 11.714 -22.406 1.00 24.05 H new ATOM 0 HD2 ARG A 26 8.698 10.970 -22.010 1.00 22.43 H new ATOM 0 HD3 ARG A 26 8.987 9.891 -23.360 1.00 22.43 H new ATOM 0 HE ARG A 26 11.082 9.725 -21.329 1.00 53.40 H new ATOM 0 HH11 ARG A 26 7.861 8.640 -22.281 1.00 51.14 H new ATOM 0 HH12 ARG A 26 7.959 7.149 -21.338 1.00 51.14 H new ATOM 0 HH21 ARG A 26 11.201 7.810 -20.122 1.00 60.43 H new ATOM 0 HH22 ARG A 26 9.841 6.681 -20.121 1.00 60.43 H new ATOM 394 N CYS A 27 12.562 13.127 -25.366 1.00 65.32 N ATOM 395 CA CYS A 27 13.275 12.826 -26.601 1.00 43.42 C ATOM 396 C CYS A 27 13.302 14.041 -27.523 1.00 10.41 C ATOM 397 O CYS A 27 13.450 13.909 -28.738 1.00 13.14 O ATOM 398 CB CYS A 27 12.620 11.644 -27.319 1.00 34.54 C ATOM 399 SG CYS A 27 13.685 10.844 -28.560 1.00 42.05 S ATOM 0 H CYS A 27 13.108 12.976 -24.518 1.00 65.32 H new ATOM 0 HA CYS A 27 14.301 12.563 -26.343 1.00 43.42 H new ATOM 0 HB2 CYS A 27 12.324 10.902 -26.578 1.00 34.54 H new ATOM 0 HB3 CYS A 27 11.708 11.989 -27.807 1.00 34.54 H new ATOM 0 HG CYS A 27 14.153 11.743 -29.374 1.00 42.05 H new ATOM 404 N ASP A 28 13.159 15.226 -26.936 1.00 62.35 N ATOM 405 CA ASP A 28 13.169 16.465 -27.704 1.00 11.34 C ATOM 406 C ASP A 28 14.580 17.041 -27.789 1.00 34.40 C ATOM 407 O ASP A 28 14.947 17.666 -28.782 1.00 60.21 O ATOM 408 CB ASP A 28 12.224 17.488 -27.072 1.00 4.14 C ATOM 409 CG ASP A 28 12.894 18.295 -25.976 1.00 60.32 C ATOM 410 OD1 ASP A 28 13.416 17.680 -25.022 1.00 12.55 O ATOM 411 OD2 ASP A 28 12.895 19.540 -26.073 1.00 22.00 O1- ATOM 0 H ASP A 28 13.035 15.353 -25.932 1.00 62.35 H new ATOM 0 HA ASP A 28 12.827 16.241 -28.714 1.00 11.34 H new ATOM 0 HB2 ASP A 28 11.856 18.164 -27.844 1.00 4.14 H new ATOM 0 HB3 ASP A 28 11.357 16.972 -26.661 1.00 4.14 H new ATOM 416 N GLY A 29 15.365 16.826 -26.738 1.00 24.12 N ATOM 417 CA GLY A 29 16.725 17.331 -26.714 1.00 20.11 C ATOM 418 C GLY A 29 16.868 18.570 -25.853 1.00 2.35 C ATOM 419 O GLY A 29 17.524 19.534 -26.248 1.00 31.23 O ATOM 0 H GLY A 29 15.084 16.312 -25.903 1.00 24.12 H new ATOM 0 HA2 GLY A 29 17.391 16.554 -26.340 1.00 20.11 H new ATOM 0 HA3 GLY A 29 17.042 17.561 -27.731 1.00 20.11 H new ATOM 423 N GLN A 30 16.252 18.546 -24.676 1.00 15.23 N ATOM 424 CA GLN A 30 16.312 19.679 -23.760 1.00 34.43 C ATOM 425 C GLN A 30 16.769 19.234 -22.374 1.00 22.01 C ATOM 426 O GLN A 30 16.415 18.150 -21.910 1.00 42.02 O ATOM 427 CB GLN A 30 14.944 20.358 -23.663 1.00 40.34 C ATOM 428 CG GLN A 30 14.821 21.603 -24.527 1.00 43.32 C ATOM 429 CD GLN A 30 15.748 22.716 -24.081 1.00 13.42 C ATOM 430 OE1 GLN A 30 16.285 22.687 -22.973 1.00 72.41 O ATOM 431 NE2 GLN A 30 15.941 23.707 -24.943 1.00 4.20 N ATOM 0 H GLN A 30 15.706 17.755 -24.334 1.00 15.23 H new ATOM 0 HA GLN A 30 17.037 20.392 -24.152 1.00 34.43 H new ATOM 0 HB2 GLN A 30 14.172 19.646 -23.955 1.00 40.34 H new ATOM 0 HB3 GLN A 30 14.754 20.626 -22.624 1.00 40.34 H new ATOM 0 HG2 GLN A 30 15.041 21.345 -25.563 1.00 43.32 H new ATOM 0 HG3 GLN A 30 13.791 21.960 -24.499 1.00 43.32 H new ATOM 0 HE21 GLN A 30 15.476 23.691 -25.851 1.00 4.20 H new ATOM 0 HE22 GLN A 30 16.554 24.484 -24.698 1.00 4.20 H new ATOM 440 N VAL A 31 17.560 20.078 -21.718 1.00 22.31 N ATOM 441 CA VAL A 31 18.066 19.772 -20.385 1.00 11.41 C ATOM 442 C VAL A 31 17.071 20.190 -19.310 1.00 15.03 C ATOM 443 O VAL A 31 17.403 20.239 -18.125 1.00 44.53 O ATOM 444 CB VAL A 31 19.413 20.471 -20.122 1.00 51.33 C ATOM 445 CG1 VAL A 31 20.109 19.855 -18.919 1.00 34.25 C ATOM 446 CG2 VAL A 31 20.301 20.398 -21.356 1.00 13.02 C ATOM 0 H VAL A 31 17.864 20.979 -22.088 1.00 22.31 H new ATOM 0 HA VAL A 31 18.211 18.692 -20.342 1.00 11.41 H new ATOM 0 HB VAL A 31 19.220 21.521 -19.902 1.00 51.33 H new ATOM 0 HG11 VAL A 31 21.059 20.362 -18.749 1.00 34.25 H new ATOM 0 HG12 VAL A 31 19.477 19.964 -18.038 1.00 34.25 H new ATOM 0 HG13 VAL A 31 20.291 18.797 -19.106 1.00 34.25 H new ATOM 0 HG21 VAL A 31 21.249 20.897 -21.152 1.00 13.02 H new ATOM 0 HG22 VAL A 31 20.487 19.354 -21.609 1.00 13.02 H new ATOM 0 HG23 VAL A 31 19.804 20.891 -22.192 1.00 13.02 H new ATOM 456 N ASP A 32 15.847 20.492 -19.730 1.00 32.12 N ATOM 457 CA ASP A 32 14.801 20.906 -18.803 1.00 34.32 C ATOM 458 C ASP A 32 14.889 20.121 -17.497 1.00 43.51 C ATOM 459 O ASP A 32 14.747 20.684 -16.411 1.00 62.04 O ATOM 460 CB ASP A 32 13.422 20.711 -19.435 1.00 10.41 C ATOM 461 CG ASP A 32 13.315 21.359 -20.801 1.00 53.40 C ATOM 462 OD1 ASP A 32 13.845 22.479 -20.971 1.00 63.51 O ATOM 463 OD2 ASP A 32 12.702 20.749 -21.702 1.00 24.22 O1- ATOM 0 H ASP A 32 15.555 20.458 -20.707 1.00 32.12 H new ATOM 0 HA ASP A 32 14.945 21.964 -18.582 1.00 34.32 H new ATOM 0 HB2 ASP A 32 13.214 19.645 -19.524 1.00 10.41 H new ATOM 0 HB3 ASP A 32 12.661 21.130 -18.777 1.00 10.41 H new ATOM 468 N CYS A 33 15.127 18.819 -17.611 1.00 61.53 N ATOM 469 CA CYS A 33 15.234 17.956 -16.441 1.00 45.35 C ATOM 470 C CYS A 33 16.358 18.423 -15.522 1.00 22.53 C ATOM 471 O CYS A 33 17.443 18.777 -15.982 1.00 5.43 O ATOM 472 CB CYS A 33 15.480 16.508 -16.871 1.00 24.42 C ATOM 473 SG CYS A 33 13.970 15.493 -16.963 1.00 24.10 S ATOM 0 H CYS A 33 15.249 18.338 -18.502 1.00 61.53 H new ATOM 0 HA CYS A 33 14.294 18.011 -15.892 1.00 45.35 H new ATOM 0 HB2 CYS A 33 15.965 16.508 -17.847 1.00 24.42 H new ATOM 0 HB3 CYS A 33 16.174 16.045 -16.170 1.00 24.42 H new ATOM 478 N ASP A 34 16.090 18.420 -14.221 1.00 32.34 N ATOM 479 CA ASP A 34 17.079 18.842 -13.235 1.00 11.31 C ATOM 480 C ASP A 34 18.391 18.086 -13.422 1.00 51.14 C ATOM 481 O ASP A 34 19.467 18.615 -13.152 1.00 1.14 O ATOM 482 CB ASP A 34 16.546 18.620 -11.819 1.00 32.45 C ATOM 483 CG ASP A 34 15.241 19.352 -11.570 1.00 5.11 C ATOM 484 OD1 ASP A 34 14.251 19.052 -12.269 1.00 53.01 O ATOM 485 OD2 ASP A 34 15.211 20.222 -10.676 1.00 21.53 O1- ATOM 0 H ASP A 34 15.196 18.130 -13.824 1.00 32.34 H new ATOM 0 HA ASP A 34 17.269 19.905 -13.381 1.00 11.31 H new ATOM 0 HB2 ASP A 34 16.398 17.553 -11.653 1.00 32.45 H new ATOM 0 HB3 ASP A 34 17.291 18.955 -11.097 1.00 32.45 H new ATOM 490 N ASN A 35 18.291 16.845 -13.888 1.00 35.51 N ATOM 491 CA ASN A 35 19.469 16.015 -14.109 1.00 41.55 C ATOM 492 C ASN A 35 19.761 15.873 -15.600 1.00 1.20 C ATOM 493 O ASN A 35 20.821 15.389 -15.993 1.00 4.31 O ATOM 494 CB ASN A 35 19.271 14.634 -13.484 1.00 23.30 C ATOM 495 CG ASN A 35 17.811 14.227 -13.430 1.00 43.40 C ATOM 496 OD1 ASN A 35 17.271 13.683 -14.394 1.00 33.24 O ATOM 497 ND2 ASN A 35 17.165 14.490 -12.300 1.00 51.10 N ATOM 0 H ASN A 35 17.407 16.393 -14.120 1.00 35.51 H new ATOM 0 HA ASN A 35 20.320 16.502 -13.634 1.00 41.55 H new ATOM 0 HB2 ASN A 35 19.830 13.895 -14.058 1.00 23.30 H new ATOM 0 HB3 ASN A 35 19.683 14.633 -12.475 1.00 23.30 H new ATOM 0 HD21 ASN A 35 16.181 14.240 -12.205 1.00 51.10 H new ATOM 0 HD22 ASN A 35 17.653 14.942 -11.527 1.00 51.10 H new ATOM 504 N GLY A 36 18.812 16.300 -16.427 1.00 70.04 N ATOM 505 CA GLY A 36 18.986 16.213 -17.865 1.00 73.24 C ATOM 506 C GLY A 36 19.022 14.780 -18.359 1.00 73.11 C ATOM 507 O GLY A 36 19.485 14.510 -19.467 1.00 25.43 O ATOM 0 H GLY A 36 17.925 16.705 -16.127 1.00 70.04 H new ATOM 0 HA2 GLY A 36 18.172 16.744 -18.359 1.00 73.24 H new ATOM 0 HA3 GLY A 36 19.912 16.715 -18.147 1.00 73.24 H new ATOM 511 N SER A 37 18.534 13.859 -17.535 1.00 31.30 N ATOM 512 CA SER A 37 18.517 12.445 -17.891 1.00 2.23 C ATOM 513 C SER A 37 17.651 12.206 -19.125 1.00 4.21 C ATOM 514 O SER A 37 17.795 11.193 -19.810 1.00 42.53 O ATOM 515 CB SER A 37 17.998 11.609 -16.720 1.00 62.44 C ATOM 516 OG SER A 37 18.619 10.335 -16.688 1.00 11.32 O ATOM 0 H SER A 37 18.145 14.067 -16.615 1.00 31.30 H new ATOM 0 HA SER A 37 19.538 12.141 -18.121 1.00 2.23 H new ATOM 0 HB2 SER A 37 18.187 12.133 -15.783 1.00 62.44 H new ATOM 0 HB3 SER A 37 16.918 11.489 -16.805 1.00 62.44 H new ATOM 0 HG SER A 37 18.271 9.821 -15.930 1.00 11.32 H new ATOM 522 N ASP A 38 16.754 13.146 -19.400 1.00 44.13 N ATOM 523 CA ASP A 38 15.865 13.039 -20.552 1.00 51.22 C ATOM 524 C ASP A 38 16.660 13.049 -21.855 1.00 33.21 C ATOM 525 O ASP A 38 16.201 12.537 -22.875 1.00 1.52 O ATOM 526 CB ASP A 38 14.852 14.185 -20.550 1.00 4.23 C ATOM 527 CG ASP A 38 15.485 15.515 -20.190 1.00 20.31 C ATOM 528 OD1 ASP A 38 16.719 15.644 -20.335 1.00 15.52 O ATOM 529 OD2 ASP A 38 14.745 16.427 -19.763 1.00 4.31 O1- ATOM 0 H ASP A 38 16.623 13.990 -18.842 1.00 44.13 H new ATOM 0 HA ASP A 38 15.331 12.092 -20.480 1.00 51.22 H new ATOM 0 HB2 ASP A 38 14.390 14.260 -21.535 1.00 4.23 H new ATOM 0 HB3 ASP A 38 14.055 13.961 -19.841 1.00 4.23 H new ATOM 534 N GLU A 39 17.852 13.634 -21.810 1.00 1.35 N ATOM 535 CA GLU A 39 18.709 13.712 -22.988 1.00 21.43 C ATOM 536 C GLU A 39 19.923 12.800 -22.839 1.00 62.20 C ATOM 537 O GLU A 39 21.030 13.152 -23.244 1.00 54.03 O ATOM 538 CB GLU A 39 19.166 15.154 -23.218 1.00 51.44 C ATOM 539 CG GLU A 39 18.047 16.174 -23.096 1.00 54.44 C ATOM 540 CD GLU A 39 16.725 15.659 -23.632 1.00 44.24 C ATOM 541 OE1 GLU A 39 16.735 14.986 -24.684 1.00 41.04 O ATOM 542 OE2 GLU A 39 15.683 15.928 -23.000 1.00 2.53 O1- ATOM 0 H GLU A 39 18.247 14.061 -20.972 1.00 1.35 H new ATOM 0 HA GLU A 39 18.130 13.380 -23.850 1.00 21.43 H new ATOM 0 HB2 GLU A 39 19.948 15.397 -22.499 1.00 51.44 H new ATOM 0 HB3 GLU A 39 19.610 15.232 -24.210 1.00 51.44 H new ATOM 0 HG2 GLU A 39 17.926 16.452 -22.049 1.00 54.44 H new ATOM 0 HG3 GLU A 39 18.325 17.079 -23.636 1.00 54.44 H new ATOM 549 N GLN A 40 19.705 11.626 -22.253 1.00 1.23 N ATOM 550 CA GLN A 40 20.781 10.664 -22.049 1.00 30.52 C ATOM 551 C GLN A 40 20.505 9.370 -22.807 1.00 72.21 C ATOM 552 O GLN A 40 21.401 8.551 -23.005 1.00 44.22 O ATOM 553 CB GLN A 40 20.954 10.369 -20.558 1.00 32.42 C ATOM 554 CG GLN A 40 22.128 11.098 -19.925 1.00 20.32 C ATOM 555 CD GLN A 40 22.576 10.463 -18.624 1.00 32.33 C ATOM 556 OE1 GLN A 40 22.194 10.905 -17.539 1.00 63.43 O ATOM 557 NE2 GLN A 40 23.392 9.420 -18.723 1.00 42.03 N ATOM 0 H GLN A 40 18.794 11.319 -21.912 1.00 1.23 H new ATOM 0 HA GLN A 40 21.702 11.100 -22.435 1.00 30.52 H new ATOM 0 HB2 GLN A 40 20.040 10.646 -20.033 1.00 32.42 H new ATOM 0 HB3 GLN A 40 21.087 9.296 -20.422 1.00 32.42 H new ATOM 0 HG2 GLN A 40 22.963 11.111 -20.625 1.00 20.32 H new ATOM 0 HG3 GLN A 40 21.850 12.136 -19.742 1.00 20.32 H new ATOM 0 HE21 GLN A 40 23.684 9.086 -19.642 1.00 42.03 H new ATOM 0 HE22 GLN A 40 23.727 8.953 -17.880 1.00 42.03 H new