USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 224 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 SER OG : rot 180:sc= 0 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= -0.206 K(o=-0.21,f=-4!) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.0048) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=-0.45) USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 THR OG1 : rot 74:sc= 1.17 USER MOD Single : A 30 LYS NZ :NH3+ -176:sc= 0.887 (180deg=0.872) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 58 N PHE A 6 -4.732 -18.958 -0.740 1.00 0.00 N ATOM 59 CA PHE A 6 -3.571 -18.280 -0.163 1.00 0.00 C ATOM 60 C PHE A 6 -2.613 -17.828 -1.246 1.00 0.00 C ATOM 61 O PHE A 6 -1.482 -17.508 -0.915 1.00 0.00 O ATOM 62 CB PHE A 6 -2.897 -19.152 0.935 1.00 0.00 C ATOM 63 CG PHE A 6 -2.449 -18.318 2.147 1.00 0.00 C ATOM 64 CD1 PHE A 6 -3.411 -17.867 3.057 1.00 0.00 C ATOM 65 CD2 PHE A 6 -1.101 -18.014 2.364 1.00 0.00 C ATOM 66 CE1 PHE A 6 -3.028 -17.158 4.200 1.00 0.00 C ATOM 67 CE2 PHE A 6 -0.716 -17.310 3.507 1.00 0.00 C ATOM 68 CZ PHE A 6 -1.678 -16.889 4.430 1.00 0.00 C ATOM 0 HA PHE A 6 -3.910 -17.375 0.340 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -3.595 -19.922 1.264 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -2.034 -19.665 0.510 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -4.457 -18.068 2.876 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -0.356 -18.324 1.646 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -3.775 -16.820 4.903 1.00 0.00 H new ATOM 0 HE2 PHE A 6 0.327 -17.090 3.678 1.00 0.00 H new ATOM 0 HZ PHE A 6 -1.377 -16.356 5.320 1.00 0.00 H new ATOM 78 N SER A 7 -3.042 -17.782 -2.534 1.00 0.00 N ATOM 79 CA SER A 7 -2.190 -17.255 -3.599 1.00 0.00 C ATOM 80 C SER A 7 -2.456 -15.775 -3.712 1.00 0.00 C ATOM 81 O SER A 7 -1.513 -15.008 -3.626 1.00 0.00 O ATOM 82 CB SER A 7 -2.466 -17.949 -4.962 1.00 0.00 C ATOM 83 OG SER A 7 -2.063 -19.330 -4.944 1.00 0.00 O ATOM 0 H SER A 7 -3.960 -18.101 -2.843 1.00 0.00 H new ATOM 0 HA SER A 7 -1.147 -17.449 -3.350 1.00 0.00 H new ATOM 0 HB2 SER A 7 -3.528 -17.882 -5.196 1.00 0.00 H new ATOM 0 HB3 SER A 7 -1.931 -17.424 -5.753 1.00 0.00 H new ATOM 0 HG SER A 7 -2.252 -19.737 -5.815 1.00 0.00 H new ATOM 89 N ASP A 8 -3.720 -15.332 -3.887 1.00 0.00 N ATOM 90 CA ASP A 8 -3.972 -13.893 -3.942 1.00 0.00 C ATOM 91 C ASP A 8 -3.495 -13.240 -2.663 1.00 0.00 C ATOM 92 O ASP A 8 -2.894 -12.178 -2.733 1.00 0.00 O ATOM 93 CB ASP A 8 -5.473 -13.554 -4.155 1.00 0.00 C ATOM 94 CG ASP A 8 -6.326 -14.032 -3.006 1.00 0.00 C ATOM 95 OD1 ASP A 8 -6.150 -15.207 -2.581 1.00 0.00 O ATOM 96 OD2 ASP A 8 -7.176 -13.239 -2.515 1.00 0.00 O ATOM 0 H ASP A 8 -4.543 -15.927 -3.988 1.00 0.00 H new ATOM 0 HA ASP A 8 -3.421 -13.508 -4.800 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -5.589 -12.476 -4.270 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -5.821 -14.012 -5.081 1.00 0.00 H new ATOM 101 N GLU A 9 -3.747 -13.862 -1.483 1.00 0.00 N ATOM 102 CA GLU A 9 -3.366 -13.224 -0.222 1.00 0.00 C ATOM 103 C GLU A 9 -1.897 -13.363 0.106 1.00 0.00 C ATOM 104 O GLU A 9 -1.493 -12.772 1.097 1.00 0.00 O ATOM 105 CB GLU A 9 -4.231 -13.722 0.971 1.00 0.00 C ATOM 106 CG GLU A 9 -5.737 -13.405 0.759 1.00 0.00 C ATOM 107 CD GLU A 9 -6.444 -13.325 2.090 1.00 0.00 C ATOM 108 OE1 GLU A 9 -6.658 -14.397 2.719 1.00 0.00 O ATOM 109 OE2 GLU A 9 -6.783 -12.187 2.525 1.00 0.00 O ATOM 0 H GLU A 9 -4.197 -14.773 -1.390 1.00 0.00 H new ATOM 0 HA GLU A 9 -3.561 -12.163 -0.375 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -4.099 -14.797 1.093 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -3.886 -13.252 1.892 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -5.846 -12.462 0.224 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -6.195 -14.177 0.141 1.00 0.00 H new ATOM 116 N MET A 10 -1.058 -14.093 -0.668 1.00 0.00 N ATOM 117 CA MET A 10 0.369 -14.103 -0.346 1.00 0.00 C ATOM 118 C MET A 10 0.899 -12.684 -0.336 1.00 0.00 C ATOM 119 O MET A 10 1.790 -12.400 0.449 1.00 0.00 O ATOM 120 CB MET A 10 1.222 -14.986 -1.304 1.00 0.00 C ATOM 121 CG MET A 10 1.472 -14.371 -2.710 1.00 0.00 C ATOM 122 SD MET A 10 2.756 -13.076 -2.674 1.00 0.00 S ATOM 123 CE MET A 10 2.860 -12.694 -4.450 1.00 0.00 C ATOM 0 H MET A 10 -1.334 -14.651 -1.476 1.00 0.00 H new ATOM 0 HA MET A 10 0.462 -14.552 0.643 1.00 0.00 H new ATOM 0 HB2 MET A 10 2.185 -15.183 -0.833 1.00 0.00 H new ATOM 0 HB3 MET A 10 0.725 -15.948 -1.427 1.00 0.00 H new ATOM 0 HG2 MET A 10 1.771 -15.158 -3.402 1.00 0.00 H new ATOM 0 HG3 MET A 10 0.542 -13.949 -3.091 1.00 0.00 H new ATOM 0 HE1 MET A 10 3.605 -11.915 -4.612 1.00 0.00 H new ATOM 0 HE2 MET A 10 3.148 -13.591 -4.999 1.00 0.00 H new ATOM 0 HE3 MET A 10 1.889 -12.348 -4.805 1.00 0.00 H new ATOM 133 N ASN A 11 0.371 -11.784 -1.204 1.00 0.00 N ATOM 134 CA ASN A 11 0.917 -10.427 -1.299 1.00 0.00 C ATOM 135 C ASN A 11 0.301 -9.472 -0.294 1.00 0.00 C ATOM 136 O ASN A 11 0.701 -8.318 -0.288 1.00 0.00 O ATOM 137 CB ASN A 11 0.710 -9.892 -2.745 1.00 0.00 C ATOM 138 CG ASN A 11 1.705 -8.842 -3.188 1.00 0.00 C ATOM 139 OD1 ASN A 11 2.756 -8.706 -2.578 1.00 0.00 O ATOM 140 ND2 ASN A 11 1.407 -8.098 -4.276 1.00 0.00 N ATOM 0 H ASN A 11 -0.412 -11.976 -1.829 1.00 0.00 H new ATOM 0 HA ASN A 11 1.980 -10.483 -1.063 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.759 -10.732 -3.437 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -0.294 -9.474 -2.821 1.00 0.00 H new ATOM 0 HD21 ASN A 11 2.068 -7.397 -4.611 1.00 0.00 H new ATOM 0 HD22 ASN A 11 0.521 -8.237 -4.762 1.00 0.00 H new ATOM 147 N THR A 12 -0.657 -9.905 0.562 1.00 0.00 N ATOM 148 CA THR A 12 -1.232 -9.000 1.559 1.00 0.00 C ATOM 149 C THR A 12 -0.151 -8.362 2.408 1.00 0.00 C ATOM 150 O THR A 12 -0.365 -7.258 2.882 1.00 0.00 O ATOM 151 CB THR A 12 -2.262 -9.751 2.448 1.00 0.00 C ATOM 152 OG1 THR A 12 -3.245 -10.306 1.556 1.00 0.00 O ATOM 153 CG2 THR A 12 -2.963 -8.822 3.476 1.00 0.00 C ATOM 0 H THR A 12 -1.033 -10.853 0.575 1.00 0.00 H new ATOM 0 HA THR A 12 -1.752 -8.202 1.029 1.00 0.00 H new ATOM 0 HB THR A 12 -1.744 -10.514 3.029 1.00 0.00 H new ATOM 0 HG1 THR A 12 -3.919 -10.794 2.074 1.00 0.00 H new ATOM 0 HG21 THR A 12 -3.671 -9.403 4.068 1.00 0.00 H new ATOM 0 HG22 THR A 12 -2.216 -8.379 4.135 1.00 0.00 H new ATOM 0 HG23 THR A 12 -3.495 -8.031 2.948 1.00 0.00 H new ATOM 161 N ILE A 13 1.017 -9.019 2.600 1.00 0.00 N ATOM 162 CA ILE A 13 2.107 -8.387 3.348 1.00 0.00 C ATOM 163 C ILE A 13 2.246 -6.947 2.900 1.00 0.00 C ATOM 164 O ILE A 13 2.279 -6.059 3.739 1.00 0.00 O ATOM 165 CB ILE A 13 3.492 -9.092 3.174 1.00 0.00 C ATOM 166 CG1 ILE A 13 3.516 -10.599 3.594 1.00 0.00 C ATOM 167 CG2 ILE A 13 4.603 -8.289 3.916 1.00 0.00 C ATOM 168 CD1 ILE A 13 3.000 -10.886 5.029 1.00 0.00 C ATOM 0 H ILE A 13 1.217 -9.958 2.256 1.00 0.00 H new ATOM 0 HA ILE A 13 1.839 -8.466 4.402 1.00 0.00 H new ATOM 0 HB ILE A 13 3.689 -9.096 2.102 1.00 0.00 H new ATOM 0 HG12 ILE A 13 2.913 -11.168 2.886 1.00 0.00 H new ATOM 0 HG13 ILE A 13 4.538 -10.968 3.511 1.00 0.00 H new ATOM 0 HG21 ILE A 13 5.562 -8.791 3.787 1.00 0.00 H new ATOM 0 HG22 ILE A 13 4.662 -7.282 3.503 1.00 0.00 H new ATOM 0 HG23 ILE A 13 4.363 -8.232 4.978 1.00 0.00 H new ATOM 0 HD11 ILE A 13 3.055 -11.956 5.228 1.00 0.00 H new ATOM 0 HD12 ILE A 13 3.616 -10.350 5.751 1.00 0.00 H new ATOM 0 HD13 ILE A 13 1.966 -10.553 5.117 1.00 0.00 H new ATOM 180 N LEU A 14 2.326 -6.703 1.573 1.00 0.00 N ATOM 181 CA LEU A 14 2.492 -5.334 1.097 1.00 0.00 C ATOM 182 C LEU A 14 1.239 -4.533 1.372 1.00 0.00 C ATOM 183 O LEU A 14 1.367 -3.374 1.730 1.00 0.00 O ATOM 184 CB LEU A 14 2.814 -5.249 -0.423 1.00 0.00 C ATOM 185 CG LEU A 14 4.162 -5.919 -0.839 1.00 0.00 C ATOM 186 CD1 LEU A 14 4.313 -5.863 -2.386 1.00 0.00 C ATOM 187 CD2 LEU A 14 5.404 -5.242 -0.187 1.00 0.00 C ATOM 0 H LEU A 14 2.279 -7.415 0.844 1.00 0.00 H new ATOM 0 HA LEU A 14 3.344 -4.924 1.640 1.00 0.00 H new ATOM 0 HB2 LEU A 14 2.003 -5.718 -0.980 1.00 0.00 H new ATOM 0 HB3 LEU A 14 2.838 -4.200 -0.718 1.00 0.00 H new ATOM 0 HG LEU A 14 4.126 -6.949 -0.484 1.00 0.00 H new ATOM 0 HD11 LEU A 14 5.254 -6.330 -2.677 1.00 0.00 H new ATOM 0 HD12 LEU A 14 3.484 -6.395 -2.852 1.00 0.00 H new ATOM 0 HD13 LEU A 14 4.307 -4.824 -2.715 1.00 0.00 H new ATOM 0 HD21 LEU A 14 6.310 -5.752 -0.514 1.00 0.00 H new ATOM 0 HD22 LEU A 14 5.448 -4.195 -0.488 1.00 0.00 H new ATOM 0 HD23 LEU A 14 5.325 -5.304 0.898 1.00 0.00 H new ATOM 199 N ASP A 15 0.025 -5.106 1.211 1.00 0.00 N ATOM 200 CA ASP A 15 -1.190 -4.312 1.402 1.00 0.00 C ATOM 201 C ASP A 15 -1.163 -3.479 2.666 1.00 0.00 C ATOM 202 O ASP A 15 -1.647 -2.359 2.619 1.00 0.00 O ATOM 203 CB ASP A 15 -2.466 -5.193 1.439 1.00 0.00 C ATOM 204 CG ASP A 15 -3.711 -4.343 1.516 1.00 0.00 C ATOM 205 OD1 ASP A 15 -3.959 -3.565 0.555 1.00 0.00 O ATOM 206 OD2 ASP A 15 -4.449 -4.441 2.535 1.00 0.00 O ATOM 0 H ASP A 15 -0.129 -6.082 0.958 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.220 -3.648 0.538 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -2.505 -5.820 0.548 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.425 -5.862 2.298 1.00 0.00 H new ATOM 211 N ASN A 16 -0.616 -3.978 3.800 1.00 0.00 N ATOM 212 CA ASN A 16 -0.612 -3.168 5.023 1.00 0.00 C ATOM 213 C ASN A 16 0.260 -1.947 4.809 1.00 0.00 C ATOM 214 O ASN A 16 -0.264 -0.848 4.702 1.00 0.00 O ATOM 215 CB ASN A 16 -0.173 -3.948 6.300 1.00 0.00 C ATOM 216 CG ASN A 16 -1.316 -4.650 6.999 1.00 0.00 C ATOM 217 OD1 ASN A 16 -1.513 -4.419 8.184 1.00 0.00 O ATOM 218 ND2 ASN A 16 -2.094 -5.515 6.310 1.00 0.00 N ATOM 0 H ASN A 16 -0.190 -4.901 3.886 1.00 0.00 H new ATOM 0 HA ASN A 16 -1.643 -2.870 5.211 1.00 0.00 H new ATOM 0 HB2 ASN A 16 0.582 -4.685 6.025 1.00 0.00 H new ATOM 0 HB3 ASN A 16 0.298 -3.254 6.997 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -2.865 -5.991 6.778 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.910 -5.691 5.322 1.00 0.00 H new ATOM 225 N LEU A 17 1.602 -2.113 4.752 1.00 0.00 N ATOM 226 CA LEU A 17 2.483 -0.951 4.597 1.00 0.00 C ATOM 227 C LEU A 17 2.096 -0.106 3.401 1.00 0.00 C ATOM 228 O LEU A 17 2.239 1.105 3.466 1.00 0.00 O ATOM 229 CB LEU A 17 3.987 -1.358 4.567 1.00 0.00 C ATOM 230 CG LEU A 17 4.396 -2.272 3.366 1.00 0.00 C ATOM 231 CD1 LEU A 17 4.846 -1.460 2.118 1.00 0.00 C ATOM 232 CD2 LEU A 17 5.534 -3.248 3.781 1.00 0.00 C ATOM 0 H LEU A 17 2.079 -3.013 4.810 1.00 0.00 H new ATOM 0 HA LEU A 17 2.346 -0.328 5.481 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.593 -0.453 4.539 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.228 -1.874 5.496 1.00 0.00 H new ATOM 0 HG LEU A 17 3.504 -2.835 3.093 1.00 0.00 H new ATOM 0 HD11 LEU A 17 5.118 -2.146 1.316 1.00 0.00 H new ATOM 0 HD12 LEU A 17 4.028 -0.820 1.786 1.00 0.00 H new ATOM 0 HD13 LEU A 17 5.707 -0.844 2.376 1.00 0.00 H new ATOM 0 HD21 LEU A 17 5.804 -3.875 2.931 1.00 0.00 H new ATOM 0 HD22 LEU A 17 6.405 -2.676 4.101 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.192 -3.878 4.602 1.00 0.00 H new ATOM 244 N ALA A 18 1.602 -0.722 2.303 1.00 0.00 N ATOM 245 CA ALA A 18 1.233 0.050 1.120 1.00 0.00 C ATOM 246 C ALA A 18 0.012 0.888 1.418 1.00 0.00 C ATOM 247 O ALA A 18 -0.042 2.030 0.985 1.00 0.00 O ATOM 248 CB ALA A 18 0.935 -0.869 -0.093 1.00 0.00 C ATOM 0 H ALA A 18 1.456 -1.728 2.222 1.00 0.00 H new ATOM 0 HA ALA A 18 2.078 0.690 0.865 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.664 -0.258 -0.954 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.821 -1.458 -0.330 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.110 -1.538 0.151 1.00 0.00 H new ATOM 254 N ALA A 19 -0.985 0.342 2.154 1.00 0.00 N ATOM 255 CA ALA A 19 -2.172 1.134 2.468 1.00 0.00 C ATOM 256 C ALA A 19 -1.745 2.457 3.066 1.00 0.00 C ATOM 257 O ALA A 19 -2.238 3.492 2.647 1.00 0.00 O ATOM 258 CB ALA A 19 -3.131 0.420 3.456 1.00 0.00 C ATOM 0 H ALA A 19 -0.984 -0.608 2.524 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.716 1.280 1.535 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.994 1.057 3.651 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -3.466 -0.522 3.021 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.608 0.222 4.392 1.00 0.00 H new ATOM 264 N ARG A 20 -0.818 2.429 4.053 1.00 0.00 N ATOM 265 CA ARG A 20 -0.363 3.675 4.672 1.00 0.00 C ATOM 266 C ARG A 20 0.558 4.428 3.741 1.00 0.00 C ATOM 267 O ARG A 20 0.539 5.647 3.804 1.00 0.00 O ATOM 268 CB ARG A 20 0.314 3.470 6.062 1.00 0.00 C ATOM 269 CG ARG A 20 -0.659 3.765 7.241 1.00 0.00 C ATOM 270 CD ARG A 20 -1.965 2.913 7.215 1.00 0.00 C ATOM 271 NE ARG A 20 -2.101 2.113 8.437 1.00 0.00 N ATOM 272 CZ ARG A 20 -2.359 2.622 9.624 1.00 0.00 C ATOM 273 NH1 ARG A 20 -2.524 3.908 9.836 1.00 0.00 N ATOM 274 NH2 ARG A 20 -2.452 1.809 10.652 1.00 0.00 N ATOM 0 H ARG A 20 -0.388 1.581 4.422 1.00 0.00 H new ATOM 0 HA ARG A 20 -1.260 4.267 4.853 1.00 0.00 H new ATOM 0 HB2 ARG A 20 0.676 2.445 6.140 1.00 0.00 H new ATOM 0 HB3 ARG A 20 1.184 4.122 6.140 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -0.139 3.585 8.182 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -0.926 4.822 7.222 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -2.829 3.570 7.109 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -1.956 2.255 6.346 1.00 0.00 H new ATOM 0 HE ARG A 20 -1.989 1.102 8.363 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -2.454 4.566 9.060 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -2.722 4.248 10.777 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -2.325 0.805 10.522 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -2.651 2.182 11.580 1.00 0.00 H new ATOM 288 N ASP A 21 1.376 3.768 2.889 1.00 0.00 N ATOM 289 CA ASP A 21 2.261 4.528 2.008 1.00 0.00 C ATOM 290 C ASP A 21 1.471 5.600 1.294 1.00 0.00 C ATOM 291 O ASP A 21 1.894 6.747 1.304 1.00 0.00 O ATOM 292 CB ASP A 21 2.962 3.644 0.941 1.00 0.00 C ATOM 293 CG ASP A 21 3.850 4.476 0.050 1.00 0.00 C ATOM 294 OD1 ASP A 21 4.730 5.196 0.596 1.00 0.00 O ATOM 295 OD2 ASP A 21 3.676 4.421 -1.199 1.00 0.00 O ATOM 0 H ASP A 21 1.435 2.754 2.801 1.00 0.00 H new ATOM 0 HA ASP A 21 3.033 4.961 2.644 1.00 0.00 H new ATOM 0 HB2 ASP A 21 3.555 2.873 1.434 1.00 0.00 H new ATOM 0 HB3 ASP A 21 2.212 3.132 0.338 1.00 0.00 H new ATOM 300 N PHE A 22 0.318 5.248 0.674 1.00 0.00 N ATOM 301 CA PHE A 22 -0.445 6.263 -0.048 1.00 0.00 C ATOM 302 C PHE A 22 -1.158 7.159 0.943 1.00 0.00 C ATOM 303 O PHE A 22 -1.152 8.366 0.761 1.00 0.00 O ATOM 304 CB PHE A 22 -1.428 5.667 -1.098 1.00 0.00 C ATOM 305 CG PHE A 22 -2.780 5.285 -0.484 1.00 0.00 C ATOM 306 CD1 PHE A 22 -3.747 6.275 -0.275 1.00 0.00 C ATOM 307 CD2 PHE A 22 -3.065 3.959 -0.139 1.00 0.00 C ATOM 308 CE1 PHE A 22 -4.989 5.950 0.270 1.00 0.00 C ATOM 309 CE2 PHE A 22 -4.319 3.628 0.390 1.00 0.00 C ATOM 310 CZ PHE A 22 -5.275 4.622 0.608 1.00 0.00 C ATOM 0 H PHE A 22 -0.080 4.309 0.664 1.00 0.00 H new ATOM 0 HA PHE A 22 0.263 6.856 -0.627 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -1.587 6.393 -1.896 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.977 4.785 -1.554 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.530 7.300 -0.538 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.319 3.191 -0.281 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -5.728 6.721 0.431 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.547 2.600 0.630 1.00 0.00 H new ATOM 0 HZ PHE A 22 -6.233 4.367 1.036 1.00 0.00 H new ATOM 320 N ILE A 23 -1.792 6.603 2.003 1.00 0.00 N ATOM 321 CA ILE A 23 -2.555 7.457 2.923 1.00 0.00 C ATOM 322 C ILE A 23 -1.664 8.574 3.434 1.00 0.00 C ATOM 323 O ILE A 23 -2.112 9.710 3.473 1.00 0.00 O ATOM 324 CB ILE A 23 -3.288 6.685 4.080 1.00 0.00 C ATOM 325 CG1 ILE A 23 -4.843 6.824 4.021 1.00 0.00 C ATOM 326 CG2 ILE A 23 -2.742 7.017 5.500 1.00 0.00 C ATOM 327 CD1 ILE A 23 -5.379 8.247 4.340 1.00 0.00 C ATOM 0 H ILE A 23 -1.789 5.609 2.231 1.00 0.00 H new ATOM 0 HA ILE A 23 -3.376 7.888 2.351 1.00 0.00 H new ATOM 0 HB ILE A 23 -3.052 5.637 3.897 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -5.183 6.537 3.026 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -5.284 6.118 4.724 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -3.296 6.447 6.245 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -1.686 6.754 5.554 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -2.861 8.083 5.696 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -6.467 8.249 4.275 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -5.075 8.533 5.347 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -4.972 8.959 3.622 1.00 0.00 H new ATOM 339 N ASN A 24 -0.399 8.279 3.822 1.00 0.00 N ATOM 340 CA ASN A 24 0.495 9.324 4.327 1.00 0.00 C ATOM 341 C ASN A 24 1.094 10.176 3.224 1.00 0.00 C ATOM 342 O ASN A 24 1.686 11.185 3.566 1.00 0.00 O ATOM 343 CB ASN A 24 1.618 8.778 5.263 1.00 0.00 C ATOM 344 CG ASN A 24 1.143 8.697 6.699 1.00 0.00 C ATOM 345 OD1 ASN A 24 1.122 9.729 7.356 1.00 0.00 O ATOM 346 ND2 ASN A 24 0.750 7.519 7.225 1.00 0.00 N ATOM 0 H ASN A 24 0.009 7.345 3.793 1.00 0.00 H new ATOM 0 HA ASN A 24 -0.149 9.964 4.930 1.00 0.00 H new ATOM 0 HB2 ASN A 24 1.929 7.790 4.924 1.00 0.00 H new ATOM 0 HB3 ASN A 24 2.492 9.426 5.202 1.00 0.00 H new ATOM 0 HD21 ASN A 24 0.426 7.475 8.191 1.00 0.00 H new ATOM 0 HD22 ASN A 24 0.777 6.672 6.657 1.00 0.00 H new ATOM 353 N TRP A 25 0.980 9.847 1.916 1.00 0.00 N ATOM 354 CA TRP A 25 1.480 10.762 0.880 1.00 0.00 C ATOM 355 C TRP A 25 0.550 11.947 0.733 1.00 0.00 C ATOM 356 O TRP A 25 1.039 13.033 0.461 1.00 0.00 O ATOM 357 CB TRP A 25 1.702 10.075 -0.504 1.00 0.00 C ATOM 358 CG TRP A 25 1.162 10.879 -1.660 1.00 0.00 C ATOM 359 CD1 TRP A 25 1.693 11.988 -2.203 1.00 0.00 C ATOM 360 CD2 TRP A 25 -0.099 10.581 -2.431 1.00 0.00 C ATOM 361 NE1 TRP A 25 0.935 12.400 -3.188 1.00 0.00 N ATOM 362 CE2 TRP A 25 -0.132 11.596 -3.367 1.00 0.00 C ATOM 363 CE3 TRP A 25 -1.088 9.600 -2.374 1.00 0.00 C ATOM 364 CZ2 TRP A 25 -1.150 11.687 -4.315 1.00 0.00 C ATOM 365 CZ3 TRP A 25 -2.116 9.673 -3.322 1.00 0.00 C ATOM 366 CH2 TRP A 25 -2.144 10.699 -4.281 1.00 0.00 C ATOM 0 H TRP A 25 0.561 8.985 1.568 1.00 0.00 H new ATOM 0 HA TRP A 25 2.460 11.099 1.217 1.00 0.00 H new ATOM 0 HB2 TRP A 25 2.769 9.908 -0.653 1.00 0.00 H new ATOM 0 HB3 TRP A 25 1.224 9.095 -0.497 1.00 0.00 H new ATOM 0 HD1 TRP A 25 2.605 12.466 -1.877 1.00 0.00 H new ATOM 0 HE1 TRP A 25 1.128 13.228 -3.751 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -1.062 8.817 -1.630 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -1.172 12.484 -5.044 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -2.899 8.929 -3.316 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -2.945 10.727 -5.005 1.00 0.00 H new ATOM 377 N LEU A 26 -0.783 11.783 0.893 1.00 0.00 N ATOM 378 CA LEU A 26 -1.681 12.922 0.688 1.00 0.00 C ATOM 379 C LEU A 26 -1.270 14.069 1.587 1.00 0.00 C ATOM 380 O LEU A 26 -1.199 15.196 1.116 1.00 0.00 O ATOM 381 CB LEU A 26 -3.176 12.576 0.950 1.00 0.00 C ATOM 382 CG LEU A 26 -3.787 11.489 0.010 1.00 0.00 C ATOM 383 CD1 LEU A 26 -5.233 11.153 0.474 1.00 0.00 C ATOM 384 CD2 LEU A 26 -3.813 11.932 -1.480 1.00 0.00 C ATOM 0 H LEU A 26 -1.238 10.908 1.153 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.593 13.204 -0.361 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.278 12.239 1.982 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.765 13.488 0.853 1.00 0.00 H new ATOM 0 HG LEU A 26 -3.148 10.608 0.077 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -5.659 10.394 -0.183 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -5.209 10.776 1.496 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -5.846 12.053 0.434 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -4.248 11.138 -2.088 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -4.413 12.836 -1.580 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.796 12.132 -1.818 1.00 0.00 H new ATOM 396 N ILE A 27 -0.985 13.811 2.884 1.00 0.00 N ATOM 397 CA ILE A 27 -0.547 14.900 3.759 1.00 0.00 C ATOM 398 C ILE A 27 0.732 15.529 3.243 1.00 0.00 C ATOM 399 O ILE A 27 0.909 16.713 3.484 1.00 0.00 O ATOM 400 CB ILE A 27 -0.356 14.518 5.262 1.00 0.00 C ATOM 401 CG1 ILE A 27 0.633 13.329 5.439 1.00 0.00 C ATOM 402 CG2 ILE A 27 -1.725 14.212 5.934 1.00 0.00 C ATOM 403 CD1 ILE A 27 1.361 13.296 6.807 1.00 0.00 C ATOM 0 H ILE A 27 -1.049 12.894 3.326 1.00 0.00 H new ATOM 0 HA ILE A 27 -1.373 15.610 3.729 1.00 0.00 H new ATOM 0 HB ILE A 27 0.086 15.380 5.763 1.00 0.00 H new ATOM 0 HG12 ILE A 27 0.085 12.395 5.311 1.00 0.00 H new ATOM 0 HG13 ILE A 27 1.379 13.373 4.646 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -1.566 13.949 6.980 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -2.364 15.093 5.875 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -2.205 13.380 5.419 1.00 0.00 H new ATOM 0 HD11 ILE A 27 2.029 12.436 6.843 1.00 0.00 H new ATOM 0 HD12 ILE A 27 1.940 14.211 6.933 1.00 0.00 H new ATOM 0 HD13 ILE A 27 0.626 13.218 7.608 1.00 0.00 H new ATOM 415 N GLN A 28 1.629 14.795 2.537 1.00 0.00 N ATOM 416 CA GLN A 28 2.888 15.391 2.087 1.00 0.00 C ATOM 417 C GLN A 28 2.765 15.953 0.688 1.00 0.00 C ATOM 418 O GLN A 28 3.735 15.894 -0.052 1.00 0.00 O ATOM 419 CB GLN A 28 4.060 14.367 2.179 1.00 0.00 C ATOM 420 CG GLN A 28 4.191 13.769 3.604 1.00 0.00 C ATOM 421 CD GLN A 28 5.568 13.197 3.847 1.00 0.00 C ATOM 422 OE1 GLN A 28 5.956 12.294 3.121 1.00 0.00 O ATOM 423 NE2 GLN A 28 6.333 13.684 4.850 1.00 0.00 N ATOM 0 H GLN A 28 1.500 13.817 2.278 1.00 0.00 H new ATOM 0 HA GLN A 28 3.115 16.221 2.756 1.00 0.00 H new ATOM 0 HB2 GLN A 28 3.898 13.563 1.461 1.00 0.00 H new ATOM 0 HB3 GLN A 28 4.994 14.857 1.903 1.00 0.00 H new ATOM 0 HG2 GLN A 28 3.983 14.542 4.343 1.00 0.00 H new ATOM 0 HG3 GLN A 28 3.443 12.988 3.741 1.00 0.00 H new ATOM 0 HE21 GLN A 28 5.981 14.439 5.439 1.00 0.00 H new ATOM 0 HE22 GLN A 28 7.262 13.297 5.017 1.00 0.00 H new ATOM 432 N THR A 29 1.599 16.513 0.286 1.00 0.00 N ATOM 433 CA THR A 29 1.499 17.099 -1.047 1.00 0.00 C ATOM 434 C THR A 29 2.231 18.421 -1.033 1.00 0.00 C ATOM 435 O THR A 29 3.126 18.611 -1.840 1.00 0.00 O ATOM 436 CB THR A 29 0.020 17.269 -1.502 1.00 0.00 C ATOM 437 OG1 THR A 29 -0.663 16.004 -1.488 1.00 0.00 O ATOM 438 CG2 THR A 29 -0.075 17.909 -2.912 1.00 0.00 C ATOM 0 H THR A 29 0.751 16.565 0.850 1.00 0.00 H new ATOM 0 HA THR A 29 1.957 16.428 -1.773 1.00 0.00 H new ATOM 0 HB THR A 29 -0.463 17.942 -0.794 1.00 0.00 H new ATOM 0 HG1 THR A 29 -0.840 15.738 -0.562 1.00 0.00 H new ATOM 0 HG21 THR A 29 -1.123 18.012 -3.195 1.00 0.00 H new ATOM 0 HG22 THR A 29 0.395 18.892 -2.898 1.00 0.00 H new ATOM 0 HG23 THR A 29 0.436 17.273 -3.635 1.00 0.00 H new ATOM 446 N LYS A 30 1.871 19.356 -0.125 1.00 0.00 N ATOM 447 CA LYS A 30 2.507 20.671 -0.139 1.00 0.00 C ATOM 448 C LYS A 30 4.017 20.577 -0.059 1.00 0.00 C ATOM 449 O LYS A 30 4.692 21.352 -0.719 1.00 0.00 O ATOM 450 CB LYS A 30 1.969 21.665 0.938 1.00 0.00 C ATOM 451 CG LYS A 30 2.469 21.459 2.402 1.00 0.00 C ATOM 452 CD LYS A 30 1.907 20.230 3.180 1.00 0.00 C ATOM 453 CE LYS A 30 0.369 20.283 3.407 1.00 0.00 C ATOM 454 NZ LYS A 30 -0.061 19.298 4.425 1.00 0.00 N ATOM 0 H LYS A 30 1.166 19.222 0.600 1.00 0.00 H new ATOM 0 HA LYS A 30 2.228 21.090 -1.106 1.00 0.00 H new ATOM 0 HB2 LYS A 30 2.233 22.676 0.628 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.881 21.607 0.940 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.556 21.377 2.380 1.00 0.00 H new ATOM 0 HG3 LYS A 30 2.229 22.357 2.971 1.00 0.00 H new ATOM 0 HD2 LYS A 30 2.153 19.321 2.632 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.406 20.164 4.147 1.00 0.00 H new ATOM 0 HE2 LYS A 30 0.081 21.285 3.724 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -0.146 20.085 2.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -1.098 19.311 4.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.253 18.348 4.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 0.360 19.543 5.344 1.00 0.00 H new ATOM 468 N ILE A 31 4.567 19.650 0.761 1.00 0.00 N ATOM 469 CA ILE A 31 6.011 19.610 0.999 1.00 0.00 C ATOM 470 C ILE A 31 6.718 18.866 -0.113 1.00 0.00 C ATOM 471 O ILE A 31 7.758 19.341 -0.541 1.00 0.00 O ATOM 472 CB ILE A 31 6.356 19.052 2.419 1.00 0.00 C ATOM 473 CG1 ILE A 31 7.811 19.431 2.836 1.00 0.00 C ATOM 474 CG2 ILE A 31 6.140 17.519 2.520 1.00 0.00 C ATOM 475 CD1 ILE A 31 8.194 18.935 4.259 1.00 0.00 C ATOM 0 H ILE A 31 4.034 18.935 1.257 1.00 0.00 H new ATOM 0 HA ILE A 31 6.383 20.634 0.986 1.00 0.00 H new ATOM 0 HB ILE A 31 5.662 19.522 3.116 1.00 0.00 H new ATOM 0 HG12 ILE A 31 8.510 19.011 2.112 1.00 0.00 H new ATOM 0 HG13 ILE A 31 7.922 20.514 2.795 1.00 0.00 H new ATOM 0 HG21 ILE A 31 6.393 17.181 3.525 1.00 0.00 H new ATOM 0 HG22 ILE A 31 5.096 17.284 2.311 1.00 0.00 H new ATOM 0 HG23 ILE A 31 6.778 17.013 1.796 1.00 0.00 H new ATOM 0 HD11 ILE A 31 9.218 19.232 4.485 1.00 0.00 H new ATOM 0 HD12 ILE A 31 7.518 19.376 4.992 1.00 0.00 H new ATOM 0 HD13 ILE A 31 8.115 17.849 4.299 1.00 0.00 H new ATOM 487 N THR A 32 6.194 17.710 -0.594 1.00 0.00 N ATOM 488 CA THR A 32 6.874 16.945 -1.641 1.00 0.00 C ATOM 489 C THR A 32 6.214 17.231 -2.975 1.00 0.00 C ATOM 490 O THR A 32 6.889 17.677 -3.890 1.00 0.00 O ATOM 491 CB THR A 32 6.857 15.425 -1.305 1.00 0.00 C ATOM 492 OG1 THR A 32 7.301 15.214 0.045 1.00 0.00 O ATOM 493 CG2 THR A 32 7.719 14.599 -2.299 1.00 0.00 C ATOM 0 H THR A 32 5.316 17.302 -0.272 1.00 0.00 H new ATOM 0 HA THR A 32 7.919 17.249 -1.699 1.00 0.00 H new ATOM 0 HB THR A 32 5.829 15.075 -1.404 1.00 0.00 H new ATOM 0 HG1 THR A 32 7.286 14.255 0.248 1.00 0.00 H new ATOM 0 HG21 THR A 32 7.678 13.544 -2.027 1.00 0.00 H new ATOM 0 HG22 THR A 32 7.332 14.728 -3.310 1.00 0.00 H new ATOM 0 HG23 THR A 32 8.752 14.944 -2.259 1.00 0.00 H new ATOM 501 N ASP A 33 4.887 16.992 -3.100 1.00 0.00 N ATOM 502 CA ASP A 33 4.180 17.298 -4.343 1.00 0.00 C ATOM 503 C ASP A 33 4.759 16.471 -5.462 1.00 0.00 C ATOM 504 O ASP A 33 4.178 16.371 -6.530 1.00 0.00 O ATOM 505 CB ASP A 33 4.253 18.820 -4.665 1.00 0.00 C ATOM 506 CG ASP A 33 2.907 19.358 -5.084 1.00 0.00 C ATOM 507 OD1 ASP A 33 2.359 18.862 -6.106 1.00 0.00 O ATOM 508 OD2 ASP A 33 2.382 20.276 -4.395 1.00 0.00 O ATOM 0 H ASP A 33 4.303 16.595 -2.364 1.00 0.00 H new ATOM 0 HA ASP A 33 3.126 17.045 -4.229 1.00 0.00 H new ATOM 0 HB2 ASP A 33 4.607 19.363 -3.788 1.00 0.00 H new ATOM 0 HB3 ASP A 33 4.979 18.991 -5.460 1.00 0.00 H new