USER MOD reduce.3.24.130724 H: found=0, std=0, add=368, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 369 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 46 GLN : amide:sc= 0.591 X(o=1.2,f=1) USER MOD Set 1.2: A 48 THR OG1 : rot -89:sc= 0.634 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= -0.123 K(o=-0.12,f=-1.5!) USER MOD Single : A 16 THR OG1 : rot -25:sc= -1.46 USER MOD Single : A 18 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0214) USER MOD Single : A 19 SER OG : rot 170:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -1.18 K(o=-1.2,f=-5.7!) USER MOD Single : A 25 GLN : amide:sc= -0.392 K(o=-0.39,f=-6.6!) USER MOD Single : A 26 GLN : amide:sc= -0.0519 K(o=-0.052,f=-0.8) USER MOD Single : A 27 GLN : amide:sc= 0 K(o=0,f=-0.51) USER MOD Single : A 28 GLN :FLIP amide:sc= -0.643 F(o=-4.2!,f=-0.64) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=-0.063) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 ASN :FLIP amide:sc= -0.0532 F(o=-2.4!,f=-0.053) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 MET CE :methyl -136:sc= -5.73! (180deg=-7.5!) USER MOD Single : A 45 LYS NZ :NH3+ 170:sc= -0.0126 (180deg=-0.143) USER MOD ----------------------------------------------------------------- ATOM 66 N ILE A 5 -9.558 14.095 -2.542 1.00 0.00 N ATOM 67 CA ILE A 5 -9.584 12.652 -2.369 1.00 0.00 C ATOM 68 C ILE A 5 -10.561 12.258 -1.269 1.00 0.00 C ATOM 69 O ILE A 5 -10.447 12.706 -0.128 1.00 0.00 O ATOM 70 CB ILE A 5 -8.175 12.101 -2.067 1.00 0.00 C ATOM 71 CG1 ILE A 5 -7.225 12.478 -3.210 1.00 0.00 C ATOM 72 CG2 ILE A 5 -8.218 10.589 -1.877 1.00 0.00 C ATOM 73 CD1 ILE A 5 -5.796 12.032 -2.998 1.00 0.00 C ATOM 0 HA ILE A 5 -9.924 12.210 -3.306 1.00 0.00 H new ATOM 0 HB ILE A 5 -7.809 12.542 -1.140 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -7.597 12.041 -4.136 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -7.241 13.560 -3.339 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -7.214 10.220 -1.665 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -8.878 10.346 -1.044 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -8.593 10.119 -2.786 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -5.189 12.337 -3.851 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -5.403 12.490 -2.090 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -5.764 10.947 -2.900 1.00 0.00 H new ATOM 85 N SER A 6 -11.531 11.435 -1.638 1.00 0.00 N ATOM 86 CA SER A 6 -12.603 11.034 -0.741 1.00 0.00 C ATOM 87 C SER A 6 -12.085 10.180 0.421 1.00 0.00 C ATOM 88 O SER A 6 -11.513 9.107 0.212 1.00 0.00 O ATOM 89 CB SER A 6 -13.656 10.264 -1.540 1.00 0.00 C ATOM 90 OG SER A 6 -14.005 10.969 -2.722 1.00 0.00 O ATOM 0 H SER A 6 -11.597 11.026 -2.570 1.00 0.00 H new ATOM 0 HA SER A 6 -13.045 11.930 -0.306 1.00 0.00 H new ATOM 0 HB2 SER A 6 -13.273 9.277 -1.799 1.00 0.00 H new ATOM 0 HB3 SER A 6 -14.544 10.110 -0.927 1.00 0.00 H new ATOM 0 HG SER A 6 -14.678 10.460 -3.220 1.00 0.00 H new ATOM 96 N PRO A 7 -12.296 10.649 1.665 1.00 0.00 N ATOM 97 CA PRO A 7 -11.865 9.946 2.881 1.00 0.00 C ATOM 98 C PRO A 7 -12.536 8.582 3.045 1.00 0.00 C ATOM 99 O PRO A 7 -12.087 7.748 3.828 1.00 0.00 O ATOM 100 CB PRO A 7 -12.286 10.886 4.018 1.00 0.00 C ATOM 101 CG PRO A 7 -12.480 12.213 3.372 1.00 0.00 C ATOM 102 CD PRO A 7 -12.958 11.923 1.981 1.00 0.00 C ATOM 0 HA PRO A 7 -10.796 9.735 2.859 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -13.204 10.542 4.495 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -11.522 10.933 4.794 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -13.208 12.812 3.919 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -11.549 12.780 3.356 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -14.044 11.836 1.937 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -12.673 12.710 1.283 1.00 0.00 H new ATOM 110 N SER A 8 -13.608 8.354 2.293 1.00 0.00 N ATOM 111 CA SER A 8 -14.303 7.072 2.319 1.00 0.00 C ATOM 112 C SER A 8 -13.363 5.944 1.895 1.00 0.00 C ATOM 113 O SER A 8 -13.582 4.783 2.237 1.00 0.00 O ATOM 114 CB SER A 8 -15.526 7.116 1.398 1.00 0.00 C ATOM 115 OG SER A 8 -16.323 5.949 1.527 1.00 0.00 O ATOM 0 H SER A 8 -14.014 9.041 1.658 1.00 0.00 H new ATOM 0 HA SER A 8 -14.636 6.879 3.339 1.00 0.00 H new ATOM 0 HB2 SER A 8 -16.127 7.995 1.633 1.00 0.00 H new ATOM 0 HB3 SER A 8 -15.199 7.221 0.364 1.00 0.00 H new ATOM 0 HG SER A 8 -17.095 6.012 0.926 1.00 0.00 H new ATOM 121 N ALA A 9 -12.314 6.296 1.155 1.00 0.00 N ATOM 122 CA ALA A 9 -11.331 5.320 0.705 1.00 0.00 C ATOM 123 C ALA A 9 -10.574 4.720 1.887 1.00 0.00 C ATOM 124 O ALA A 9 -10.435 3.505 1.984 1.00 0.00 O ATOM 125 CB ALA A 9 -10.362 5.956 -0.282 1.00 0.00 C ATOM 0 H ALA A 9 -12.125 7.252 0.855 1.00 0.00 H new ATOM 0 HA ALA A 9 -11.862 4.513 0.200 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -9.634 5.213 -0.608 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -10.914 6.327 -1.146 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -9.843 6.785 0.200 1.00 0.00 H new ATOM 131 N LEU A 10 -10.105 5.571 2.798 1.00 0.00 N ATOM 132 CA LEU A 10 -9.346 5.103 3.955 1.00 0.00 C ATOM 133 C LEU A 10 -10.250 4.346 4.916 1.00 0.00 C ATOM 134 O LEU A 10 -9.851 3.349 5.509 1.00 0.00 O ATOM 135 CB LEU A 10 -8.644 6.276 4.654 1.00 0.00 C ATOM 136 CG LEU A 10 -9.541 7.389 5.211 1.00 0.00 C ATOM 137 CD1 LEU A 10 -9.896 7.127 6.667 1.00 0.00 C ATOM 138 CD2 LEU A 10 -8.863 8.741 5.059 1.00 0.00 C ATOM 0 H LEU A 10 -10.236 6.582 2.758 1.00 0.00 H new ATOM 0 HA LEU A 10 -8.575 4.414 3.609 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -8.051 5.875 5.476 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -7.947 6.724 3.946 1.00 0.00 H new ATOM 0 HG LEU A 10 -10.468 7.399 4.637 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -10.532 7.931 7.037 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -10.427 6.178 6.747 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -8.984 7.084 7.262 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -9.512 9.520 5.459 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -7.920 8.738 5.605 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -8.671 8.935 4.004 1.00 0.00 H new ATOM 150 N GLN A 11 -11.464 4.837 5.063 1.00 0.00 N ATOM 151 CA GLN A 11 -12.480 4.165 5.861 1.00 0.00 C ATOM 152 C GLN A 11 -12.759 2.762 5.321 1.00 0.00 C ATOM 153 O GLN A 11 -12.875 1.803 6.082 1.00 0.00 O ATOM 154 CB GLN A 11 -13.764 4.992 5.887 1.00 0.00 C ATOM 155 CG GLN A 11 -13.569 6.379 6.478 1.00 0.00 C ATOM 156 CD GLN A 11 -14.834 7.212 6.464 1.00 0.00 C ATOM 157 OE1 GLN A 11 -15.108 7.933 5.504 1.00 0.00 O ATOM 158 NE2 GLN A 11 -15.608 7.127 7.532 1.00 0.00 N ATOM 0 H GLN A 11 -11.777 5.709 4.636 1.00 0.00 H new ATOM 0 HA GLN A 11 -12.105 4.067 6.880 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -14.148 5.087 4.871 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -14.520 4.460 6.465 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -13.215 6.284 7.504 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -12.791 6.900 5.919 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -15.344 6.517 8.306 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -16.469 7.671 7.582 1.00 0.00 H new ATOM 167 N ASP A 12 -12.857 2.648 4.000 1.00 0.00 N ATOM 168 CA ASP A 12 -13.050 1.350 3.359 1.00 0.00 C ATOM 169 C ASP A 12 -11.779 0.516 3.474 1.00 0.00 C ATOM 170 O ASP A 12 -11.832 -0.709 3.575 1.00 0.00 O ATOM 171 CB ASP A 12 -13.434 1.531 1.887 1.00 0.00 C ATOM 172 CG ASP A 12 -13.823 0.226 1.218 1.00 0.00 C ATOM 173 OD1 ASP A 12 -14.792 -0.412 1.677 1.00 0.00 O ATOM 174 OD2 ASP A 12 -13.182 -0.156 0.214 1.00 0.00 O ATOM 0 H ASP A 12 -12.806 3.435 3.354 1.00 0.00 H new ATOM 0 HA ASP A 12 -13.862 0.828 3.866 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -14.265 2.233 1.816 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -12.596 1.974 1.349 1.00 0.00 H new ATOM 179 N LEU A 13 -10.637 1.199 3.486 1.00 0.00 N ATOM 180 CA LEU A 13 -9.335 0.550 3.597 1.00 0.00 C ATOM 181 C LEU A 13 -9.241 -0.259 4.881 1.00 0.00 C ATOM 182 O LEU A 13 -8.726 -1.373 4.883 1.00 0.00 O ATOM 183 CB LEU A 13 -8.215 1.594 3.553 1.00 0.00 C ATOM 184 CG LEU A 13 -6.798 1.033 3.652 1.00 0.00 C ATOM 185 CD1 LEU A 13 -6.496 0.140 2.460 1.00 0.00 C ATOM 186 CD2 LEU A 13 -5.783 2.162 3.751 1.00 0.00 C ATOM 0 H LEU A 13 -10.589 2.216 3.419 1.00 0.00 H new ATOM 0 HA LEU A 13 -9.221 -0.129 2.752 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -8.301 2.157 2.624 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -8.367 2.301 4.369 1.00 0.00 H new ATOM 0 HG LEU A 13 -6.726 0.430 4.557 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.482 -0.251 2.546 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -7.204 -0.688 2.437 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -6.585 0.718 1.540 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -4.779 1.744 3.821 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -5.853 2.793 2.865 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -5.989 2.760 4.639 1.00 0.00 H new ATOM 198 N LEU A 14 -9.773 0.298 5.958 1.00 0.00 N ATOM 199 CA LEU A 14 -9.776 -0.368 7.258 1.00 0.00 C ATOM 200 C LEU A 14 -10.451 -1.726 7.134 1.00 0.00 C ATOM 201 O LEU A 14 -10.025 -2.713 7.733 1.00 0.00 O ATOM 202 CB LEU A 14 -10.532 0.498 8.269 1.00 0.00 C ATOM 203 CG LEU A 14 -10.242 1.993 8.156 1.00 0.00 C ATOM 204 CD1 LEU A 14 -11.236 2.809 8.968 1.00 0.00 C ATOM 205 CD2 LEU A 14 -8.815 2.299 8.587 1.00 0.00 C ATOM 0 H LEU A 14 -10.213 1.218 5.960 1.00 0.00 H new ATOM 0 HA LEU A 14 -8.750 -0.510 7.599 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -11.602 0.337 8.140 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -10.279 0.166 9.276 1.00 0.00 H new ATOM 0 HG LEU A 14 -10.353 2.277 7.109 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -11.004 3.869 8.868 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -12.245 2.622 8.602 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -11.172 2.521 10.017 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -8.630 3.370 8.499 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -8.674 1.991 9.623 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -8.118 1.756 7.949 1.00 0.00 H new ATOM 217 N ARG A 15 -11.503 -1.750 6.335 1.00 0.00 N ATOM 218 CA ARG A 15 -12.239 -2.977 6.051 1.00 0.00 C ATOM 219 C ARG A 15 -11.434 -3.916 5.147 1.00 0.00 C ATOM 220 O ARG A 15 -11.385 -5.117 5.384 1.00 0.00 O ATOM 221 CB ARG A 15 -13.582 -2.637 5.398 1.00 0.00 C ATOM 222 CG ARG A 15 -14.463 -1.750 6.263 1.00 0.00 C ATOM 223 CD ARG A 15 -14.941 -2.484 7.502 1.00 0.00 C ATOM 224 NE ARG A 15 -15.558 -1.585 8.476 1.00 0.00 N ATOM 225 CZ ARG A 15 -16.846 -1.617 8.817 1.00 0.00 C ATOM 226 NH1 ARG A 15 -17.698 -2.417 8.181 1.00 0.00 N ATOM 227 NH2 ARG A 15 -17.284 -0.822 9.786 1.00 0.00 N ATOM 0 H ARG A 15 -11.873 -0.924 5.864 1.00 0.00 H new ATOM 0 HA ARG A 15 -12.415 -3.494 6.994 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -13.400 -2.138 4.446 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -14.115 -3.562 5.177 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -13.908 -0.859 6.557 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -15.323 -1.413 5.684 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -15.659 -3.251 7.213 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -14.098 -2.996 7.966 1.00 0.00 H new ATOM 0 HE ARG A 15 -14.964 -0.888 8.924 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -17.368 -3.015 7.423 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -18.681 -2.433 8.451 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -16.637 -0.194 10.262 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -18.268 -0.839 10.054 1.00 0.00 H new ATOM 241 N THR A 16 -10.790 -3.354 4.127 1.00 0.00 N ATOM 242 CA THR A 16 -10.074 -4.148 3.124 1.00 0.00 C ATOM 243 C THR A 16 -8.877 -4.873 3.727 1.00 0.00 C ATOM 244 O THR A 16 -8.558 -6.000 3.345 1.00 0.00 O ATOM 245 CB THR A 16 -9.570 -3.286 1.951 1.00 0.00 C ATOM 246 OG1 THR A 16 -8.605 -2.330 2.401 1.00 0.00 O ATOM 247 CG2 THR A 16 -10.695 -2.558 1.267 1.00 0.00 C ATOM 0 H THR A 16 -10.748 -2.347 3.970 1.00 0.00 H new ATOM 0 HA THR A 16 -10.798 -4.874 2.754 1.00 0.00 H new ATOM 0 HB THR A 16 -9.109 -3.968 1.236 1.00 0.00 H new ATOM 0 HG1 THR A 16 -8.747 -2.145 3.353 1.00 0.00 H new ATOM 0 HG21 THR A 16 -10.297 -1.962 0.446 1.00 0.00 H new ATOM 0 HG22 THR A 16 -11.412 -3.280 0.876 1.00 0.00 H new ATOM 0 HG23 THR A 16 -11.193 -1.903 1.982 1.00 0.00 H new ATOM 255 N LEU A 17 -8.225 -4.204 4.670 1.00 0.00 N ATOM 256 CA LEU A 17 -6.964 -4.650 5.257 1.00 0.00 C ATOM 257 C LEU A 17 -7.068 -6.017 5.937 1.00 0.00 C ATOM 258 O LEU A 17 -6.071 -6.545 6.425 1.00 0.00 O ATOM 259 CB LEU A 17 -6.394 -3.616 6.211 1.00 0.00 C ATOM 260 CG LEU A 17 -6.048 -2.266 5.586 1.00 0.00 C ATOM 261 CD1 LEU A 17 -5.609 -1.280 6.657 1.00 0.00 C ATOM 262 CD2 LEU A 17 -4.956 -2.433 4.540 1.00 0.00 C ATOM 0 H LEU A 17 -8.562 -3.322 5.056 1.00 0.00 H new ATOM 0 HA LEU A 17 -6.273 -4.766 4.422 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -7.113 -3.452 7.013 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -5.494 -4.026 6.669 1.00 0.00 H new ATOM 0 HG LEU A 17 -6.940 -1.871 5.099 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -5.366 -0.324 6.194 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.416 -1.140 7.376 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -4.729 -1.668 7.170 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -4.719 -1.463 4.103 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -4.063 -2.847 5.009 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -5.302 -3.109 3.758 1.00 0.00 H new ATOM 274 N LYS A 18 -8.280 -6.555 6.030 1.00 0.00 N ATOM 275 CA LYS A 18 -8.511 -7.914 6.540 1.00 0.00 C ATOM 276 C LYS A 18 -7.898 -8.973 5.599 1.00 0.00 C ATOM 277 O LYS A 18 -8.207 -10.160 5.685 1.00 0.00 O ATOM 278 CB LYS A 18 -10.009 -8.164 6.732 1.00 0.00 C ATOM 279 CG LYS A 18 -10.649 -7.217 7.737 1.00 0.00 C ATOM 280 CD LYS A 18 -9.983 -7.319 9.103 1.00 0.00 C ATOM 281 CE LYS A 18 -10.296 -8.643 9.781 1.00 0.00 C ATOM 282 NZ LYS A 18 -11.688 -8.688 10.298 1.00 0.00 N ATOM 0 H LYS A 18 -9.133 -6.067 5.756 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.017 -8.002 7.508 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.514 -8.061 5.772 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -10.160 -9.192 7.063 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -10.576 -6.193 7.371 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -11.710 -7.447 7.830 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -8.904 -7.213 8.991 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -10.320 -6.497 9.735 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -10.146 -9.458 9.072 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -9.599 -8.803 10.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -11.829 -9.564 10.840 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -11.856 -7.868 10.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -12.355 -8.663 9.501 1.00 0.00 H new ATOM 296 N SER A 19 -7.069 -8.488 4.678 1.00 0.00 N ATOM 297 CA SER A 19 -6.242 -9.286 3.770 1.00 0.00 C ATOM 298 C SER A 19 -5.557 -10.480 4.468 1.00 0.00 C ATOM 299 O SER A 19 -5.446 -10.502 5.697 1.00 0.00 O ATOM 300 CB SER A 19 -5.205 -8.359 3.141 1.00 0.00 C ATOM 301 OG SER A 19 -4.556 -7.556 4.111 1.00 0.00 O ATOM 0 H SER A 19 -6.948 -7.485 4.536 1.00 0.00 H new ATOM 0 HA SER A 19 -6.887 -9.723 3.008 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.464 -8.953 2.607 1.00 0.00 H new ATOM 0 HB3 SER A 19 -5.690 -7.718 2.405 1.00 0.00 H new ATOM 0 HG SER A 19 -3.795 -7.097 3.699 1.00 0.00 H new ATOM 307 N PRO A 20 -5.015 -11.453 3.677 1.00 0.00 N ATOM 308 CA PRO A 20 -4.848 -12.842 4.041 1.00 0.00 C ATOM 309 C PRO A 20 -5.529 -13.241 5.338 1.00 0.00 C ATOM 310 O PRO A 20 -4.916 -13.428 6.394 1.00 0.00 O ATOM 311 CB PRO A 20 -3.332 -12.918 4.028 1.00 0.00 C ATOM 312 CG PRO A 20 -2.977 -12.075 2.816 1.00 0.00 C ATOM 313 CD PRO A 20 -4.227 -11.263 2.467 1.00 0.00 C ATOM 0 HA PRO A 20 -5.331 -13.562 3.381 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -2.897 -12.518 4.944 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -2.977 -13.944 3.928 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -2.136 -11.417 3.035 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -2.679 -12.706 1.979 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -4.000 -10.213 2.281 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -4.733 -11.642 1.579 1.00 0.00 H new ATOM 321 N SER A 21 -6.832 -13.375 5.176 1.00 0.00 N ATOM 322 CA SER A 21 -7.788 -13.714 6.204 1.00 0.00 C ATOM 323 C SER A 21 -9.145 -13.545 5.541 1.00 0.00 C ATOM 324 O SER A 21 -10.094 -14.289 5.788 1.00 0.00 O ATOM 325 CB SER A 21 -7.658 -12.801 7.432 1.00 0.00 C ATOM 326 OG SER A 21 -8.548 -13.197 8.465 1.00 0.00 O ATOM 0 H SER A 21 -7.274 -13.241 4.267 1.00 0.00 H new ATOM 0 HA SER A 21 -7.631 -14.725 6.579 1.00 0.00 H new ATOM 0 HB2 SER A 21 -6.633 -12.829 7.802 1.00 0.00 H new ATOM 0 HB3 SER A 21 -7.866 -11.770 7.145 1.00 0.00 H new ATOM 0 HG SER A 21 -8.443 -12.599 9.235 1.00 0.00 H new ATOM 332 N SER A 22 -9.184 -12.548 4.660 1.00 0.00 N ATOM 333 CA SER A 22 -10.301 -12.309 3.769 1.00 0.00 C ATOM 334 C SER A 22 -9.767 -12.025 2.354 1.00 0.00 C ATOM 335 O SER A 22 -8.637 -11.557 2.191 1.00 0.00 O ATOM 336 CB SER A 22 -11.115 -11.117 4.274 1.00 0.00 C ATOM 337 OG SER A 22 -11.545 -11.317 5.611 1.00 0.00 O ATOM 0 H SER A 22 -8.425 -11.876 4.549 1.00 0.00 H new ATOM 0 HA SER A 22 -10.945 -13.188 3.741 1.00 0.00 H new ATOM 0 HB2 SER A 22 -10.512 -10.211 4.215 1.00 0.00 H new ATOM 0 HB3 SER A 22 -11.981 -10.966 3.630 1.00 0.00 H new ATOM 0 HG SER A 22 -12.062 -10.539 5.908 1.00 0.00 H new ATOM 343 N PRO A 23 -10.584 -12.324 1.325 1.00 0.00 N ATOM 344 CA PRO A 23 -10.239 -12.159 -0.111 1.00 0.00 C ATOM 345 C PRO A 23 -9.848 -10.731 -0.504 1.00 0.00 C ATOM 346 O PRO A 23 -9.280 -10.502 -1.576 1.00 0.00 O ATOM 347 CB PRO A 23 -11.520 -12.567 -0.846 1.00 0.00 C ATOM 348 CG PRO A 23 -12.597 -12.494 0.179 1.00 0.00 C ATOM 349 CD PRO A 23 -11.946 -12.864 1.477 1.00 0.00 C ATOM 0 HA PRO A 23 -9.362 -12.757 -0.359 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -11.725 -11.898 -1.681 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -11.435 -13.573 -1.257 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -13.025 -11.493 0.227 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -13.412 -13.178 -0.059 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -12.463 -12.423 2.329 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -11.938 -13.943 1.633 1.00 0.00 H new ATOM 357 N GLN A 24 -10.164 -9.788 0.367 1.00 0.00 N ATOM 358 CA GLN A 24 -10.204 -8.362 0.039 1.00 0.00 C ATOM 359 C GLN A 24 -8.869 -7.796 -0.462 1.00 0.00 C ATOM 360 O GLN A 24 -8.862 -6.768 -1.137 1.00 0.00 O ATOM 361 CB GLN A 24 -10.659 -7.578 1.270 1.00 0.00 C ATOM 362 CG GLN A 24 -12.032 -7.991 1.777 1.00 0.00 C ATOM 363 CD GLN A 24 -12.340 -7.449 3.158 1.00 0.00 C ATOM 364 OE1 GLN A 24 -12.040 -8.087 4.166 1.00 0.00 O ATOM 365 NE2 GLN A 24 -12.959 -6.285 3.218 1.00 0.00 N ATOM 0 H GLN A 24 -10.405 -9.988 1.338 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.908 -8.254 -0.786 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.929 -7.714 2.068 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.674 -6.515 1.029 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.792 -7.642 1.078 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.094 -9.079 1.798 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -13.191 -5.786 2.359 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -13.205 -5.884 4.123 1.00 0.00 H new ATOM 374 N GLN A 25 -7.756 -8.456 -0.150 1.00 0.00 N ATOM 375 CA GLN A 25 -6.425 -7.897 -0.423 1.00 0.00 C ATOM 376 C GLN A 25 -6.220 -7.492 -1.885 1.00 0.00 C ATOM 377 O GLN A 25 -5.921 -6.334 -2.168 1.00 0.00 O ATOM 378 CB GLN A 25 -5.335 -8.902 -0.035 1.00 0.00 C ATOM 379 CG GLN A 25 -3.929 -8.500 -0.480 1.00 0.00 C ATOM 380 CD GLN A 25 -3.497 -7.130 0.025 1.00 0.00 C ATOM 381 OE1 GLN A 25 -3.909 -6.687 1.092 1.00 0.00 O ATOM 382 NE2 GLN A 25 -2.665 -6.449 -0.750 1.00 0.00 N ATOM 0 H GLN A 25 -7.744 -9.376 0.291 1.00 0.00 H new ATOM 0 HA GLN A 25 -6.354 -6.993 0.182 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -5.340 -9.027 1.048 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -5.579 -9.872 -0.469 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -3.218 -9.248 -0.129 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -3.886 -8.506 -1.569 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -2.344 -6.851 -1.631 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -2.346 -5.523 -0.466 1.00 0.00 H new ATOM 391 N GLN A 26 -6.388 -8.425 -2.811 1.00 0.00 N ATOM 392 CA GLN A 26 -5.988 -8.179 -4.191 1.00 0.00 C ATOM 393 C GLN A 26 -6.893 -7.158 -4.871 1.00 0.00 C ATOM 394 O GLN A 26 -6.417 -6.186 -5.453 1.00 0.00 O ATOM 395 CB GLN A 26 -5.995 -9.488 -4.985 1.00 0.00 C ATOM 396 CG GLN A 26 -4.907 -10.471 -4.574 1.00 0.00 C ATOM 397 CD GLN A 26 -3.511 -9.982 -4.913 1.00 0.00 C ATOM 398 OE1 GLN A 26 -3.315 -9.233 -5.872 1.00 0.00 O ATOM 399 NE2 GLN A 26 -2.525 -10.414 -4.140 1.00 0.00 N ATOM 0 H GLN A 26 -6.792 -9.346 -2.638 1.00 0.00 H new ATOM 0 HA GLN A 26 -4.978 -7.769 -4.170 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -6.967 -9.967 -4.866 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -5.881 -9.258 -6.044 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -4.973 -10.651 -3.501 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -5.082 -11.427 -5.068 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.726 -11.033 -3.355 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -1.565 -10.127 -4.330 1.00 0.00 H new ATOM 408 N GLN A 27 -8.194 -7.384 -4.814 1.00 0.00 N ATOM 409 CA GLN A 27 -9.135 -6.481 -5.455 1.00 0.00 C ATOM 410 C GLN A 27 -9.299 -5.165 -4.691 1.00 0.00 C ATOM 411 O GLN A 27 -9.047 -4.088 -5.226 1.00 0.00 O ATOM 412 CB GLN A 27 -10.490 -7.174 -5.616 1.00 0.00 C ATOM 413 CG GLN A 27 -10.445 -8.391 -6.529 1.00 0.00 C ATOM 414 CD GLN A 27 -11.761 -9.140 -6.566 1.00 0.00 C ATOM 415 OE1 GLN A 27 -12.826 -8.556 -6.374 1.00 0.00 O ATOM 416 NE2 GLN A 27 -11.698 -10.440 -6.803 1.00 0.00 N ATOM 0 H GLN A 27 -8.620 -8.177 -4.335 1.00 0.00 H new ATOM 0 HA GLN A 27 -8.730 -6.229 -6.435 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -10.852 -7.479 -4.634 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -11.210 -6.458 -6.013 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -10.183 -8.074 -7.538 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -9.657 -9.065 -6.192 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -10.794 -10.887 -6.957 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -12.553 -10.995 -6.831 1.00 0.00 H new ATOM 425 N GLN A 28 -9.699 -5.268 -3.429 1.00 0.00 N ATOM 426 CA GLN A 28 -10.102 -4.099 -2.652 1.00 0.00 C ATOM 427 C GLN A 28 -8.931 -3.249 -2.154 1.00 0.00 C ATOM 428 O GLN A 28 -8.914 -2.037 -2.369 1.00 0.00 O ATOM 429 CB GLN A 28 -11.002 -4.506 -1.481 1.00 0.00 C ATOM 430 CG GLN A 28 -12.461 -4.701 -1.872 1.00 0.00 C ATOM 431 CD GLN A 28 -12.706 -5.942 -2.711 1.00 0.00 C ATOM 432 OE1 GLN A 28 -11.965 -7.003 -2.442 1.00 0.00 O flip ATOM 433 NE2 GLN A 28 -13.577 -5.952 -3.580 1.00 0.00 N flip ATOM 0 H GLN A 28 -9.753 -6.150 -2.920 1.00 0.00 H new ATOM 0 HA GLN A 28 -10.663 -3.468 -3.341 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -10.624 -5.432 -1.048 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -10.941 -3.743 -0.705 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -13.066 -4.759 -0.967 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -12.800 -3.826 -2.426 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -14.129 -5.113 -3.759 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -13.747 -6.799 -4.122 1.00 0.00 H new ATOM 442 N VAL A 29 -7.951 -3.873 -1.499 1.00 0.00 N ATOM 443 CA VAL A 29 -6.872 -3.111 -0.864 1.00 0.00 C ATOM 444 C VAL A 29 -6.000 -2.433 -1.914 1.00 0.00 C ATOM 445 O VAL A 29 -5.686 -1.247 -1.803 1.00 0.00 O ATOM 446 CB VAL A 29 -5.983 -3.977 0.067 1.00 0.00 C ATOM 447 CG1 VAL A 29 -4.985 -3.107 0.802 1.00 0.00 C ATOM 448 CG2 VAL A 29 -6.811 -4.727 1.085 1.00 0.00 C ATOM 0 H VAL A 29 -7.880 -4.885 -1.394 1.00 0.00 H new ATOM 0 HA VAL A 29 -7.358 -2.358 -0.243 1.00 0.00 H new ATOM 0 HB VAL A 29 -5.461 -4.696 -0.564 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -4.369 -3.729 1.451 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -4.349 -2.594 0.081 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -5.518 -2.371 1.404 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -6.155 -5.323 1.720 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -7.363 -4.016 1.700 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -7.513 -5.384 0.571 1.00 0.00 H new ATOM 458 N LEU A 30 -5.640 -3.182 -2.948 1.00 0.00 N ATOM 459 CA LEU A 30 -4.805 -2.657 -4.021 1.00 0.00 C ATOM 460 C LEU A 30 -5.466 -1.436 -4.663 1.00 0.00 C ATOM 461 O LEU A 30 -4.796 -0.453 -4.992 1.00 0.00 O ATOM 462 CB LEU A 30 -4.543 -3.758 -5.059 1.00 0.00 C ATOM 463 CG LEU A 30 -3.567 -3.413 -6.195 1.00 0.00 C ATOM 464 CD1 LEU A 30 -2.902 -4.678 -6.717 1.00 0.00 C ATOM 465 CD2 LEU A 30 -4.286 -2.700 -7.333 1.00 0.00 C ATOM 0 H LEU A 30 -5.914 -4.157 -3.067 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.848 -2.337 -3.609 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.162 -4.635 -4.537 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -5.497 -4.041 -5.504 1.00 0.00 H new ATOM 0 HG LEU A 30 -2.805 -2.744 -5.796 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.213 -4.421 -7.521 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -2.353 -5.160 -5.909 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -3.664 -5.360 -7.095 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -3.573 -2.467 -8.124 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -5.070 -3.346 -7.729 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -4.730 -1.777 -6.961 1.00 0.00 H new ATOM 477 N ASN A 31 -6.787 -1.495 -4.805 1.00 0.00 N ATOM 478 CA ASN A 31 -7.553 -0.402 -5.397 1.00 0.00 C ATOM 479 C ASN A 31 -7.468 0.858 -4.541 1.00 0.00 C ATOM 480 O ASN A 31 -7.367 1.968 -5.062 1.00 0.00 O ATOM 481 CB ASN A 31 -9.017 -0.820 -5.568 1.00 0.00 C ATOM 482 CG ASN A 31 -9.915 0.326 -5.994 1.00 0.00 C ATOM 483 OD1 ASN A 31 -10.509 1.012 -5.159 1.00 0.00 O ATOM 484 ND2 ASN A 31 -10.014 0.543 -7.291 1.00 0.00 N ATOM 0 H ASN A 31 -7.352 -2.293 -4.516 1.00 0.00 H new ATOM 0 HA ASN A 31 -7.124 -0.179 -6.374 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -9.077 -1.617 -6.310 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -9.384 -1.231 -4.628 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -10.600 1.303 -7.638 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -9.505 -0.049 -7.947 1.00 0.00 H new ATOM 491 N ILE A 32 -7.490 0.681 -3.228 1.00 0.00 N ATOM 492 CA ILE A 32 -7.499 1.812 -2.315 1.00 0.00 C ATOM 493 C ILE A 32 -6.120 2.438 -2.184 1.00 0.00 C ATOM 494 O ILE A 32 -5.989 3.664 -2.219 1.00 0.00 O ATOM 495 CB ILE A 32 -8.027 1.420 -0.924 1.00 0.00 C ATOM 496 CG1 ILE A 32 -9.503 1.046 -1.031 1.00 0.00 C ATOM 497 CG2 ILE A 32 -7.831 2.567 0.065 1.00 0.00 C ATOM 498 CD1 ILE A 32 -10.117 0.647 0.284 1.00 0.00 C ATOM 0 H ILE A 32 -7.502 -0.232 -2.773 1.00 0.00 H new ATOM 0 HA ILE A 32 -8.176 2.550 -2.745 1.00 0.00 H new ATOM 0 HB ILE A 32 -7.467 0.561 -0.555 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -10.056 1.892 -1.439 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -9.611 0.224 -1.738 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -8.210 2.272 1.044 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -6.770 2.803 0.143 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -8.373 3.446 -0.285 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -11.167 0.394 0.134 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -9.589 -0.219 0.684 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -10.041 1.476 0.988 1.00 0.00 H new ATOM 510 N LEU A 33 -5.089 1.605 -2.053 1.00 0.00 N ATOM 511 CA LEU A 33 -3.733 2.106 -1.912 1.00 0.00 C ATOM 512 C LEU A 33 -3.375 2.999 -3.100 1.00 0.00 C ATOM 513 O LEU A 33 -2.676 3.982 -2.960 1.00 0.00 O ATOM 514 CB LEU A 33 -2.729 0.956 -1.794 1.00 0.00 C ATOM 515 CG LEU A 33 -2.510 0.327 -0.398 1.00 0.00 C ATOM 516 CD1 LEU A 33 -1.699 1.234 0.513 1.00 0.00 C ATOM 517 CD2 LEU A 33 -3.818 -0.024 0.268 1.00 0.00 C ATOM 0 H LEU A 33 -5.171 0.588 -2.042 1.00 0.00 H new ATOM 0 HA LEU A 33 -3.683 2.694 -0.996 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -3.047 0.164 -2.472 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -1.765 1.315 -2.154 1.00 0.00 H new ATOM 0 HG LEU A 33 -1.945 -0.590 -0.562 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -1.569 0.754 1.483 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -0.722 1.419 0.066 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -2.223 2.181 0.644 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -3.622 -0.463 1.246 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -4.418 0.878 0.389 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -4.360 -0.740 -0.349 1.00 0.00 H new ATOM 529 N LYS A 34 -3.903 2.661 -4.258 1.00 0.00 N ATOM 530 CA LYS A 34 -3.611 3.383 -5.490 1.00 0.00 C ATOM 531 C LYS A 34 -4.111 4.844 -5.452 1.00 0.00 C ATOM 532 O LYS A 34 -3.571 5.707 -6.145 1.00 0.00 O ATOM 533 CB LYS A 34 -4.217 2.606 -6.673 1.00 0.00 C ATOM 534 CG LYS A 34 -3.879 3.161 -8.050 1.00 0.00 C ATOM 535 CD LYS A 34 -4.892 4.196 -8.504 1.00 0.00 C ATOM 536 CE LYS A 34 -4.561 4.741 -9.879 1.00 0.00 C ATOM 537 NZ LYS A 34 -5.552 5.757 -10.307 1.00 0.00 N ATOM 0 H LYS A 34 -4.547 1.879 -4.377 1.00 0.00 H new ATOM 0 HA LYS A 34 -2.529 3.447 -5.610 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -3.876 1.572 -6.621 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -5.301 2.590 -6.560 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -2.886 3.610 -8.027 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -3.844 2.345 -8.772 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -5.886 3.749 -8.520 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -4.922 5.015 -7.786 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -3.565 5.183 -9.867 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -4.539 3.925 -10.601 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -5.300 6.112 -11.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -6.498 5.327 -10.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -5.554 6.546 -9.630 1.00 0.00 H new ATOM 551 N SER A 35 -5.127 5.123 -4.643 1.00 0.00 N ATOM 552 CA SER A 35 -5.805 6.422 -4.692 1.00 0.00 C ATOM 553 C SER A 35 -5.152 7.509 -3.809 1.00 0.00 C ATOM 554 O SER A 35 -5.308 8.699 -4.084 1.00 0.00 O ATOM 555 CB SER A 35 -7.268 6.236 -4.292 1.00 0.00 C ATOM 556 OG SER A 35 -7.867 5.201 -5.054 1.00 0.00 O ATOM 0 H SER A 35 -5.500 4.476 -3.949 1.00 0.00 H new ATOM 0 HA SER A 35 -5.719 6.782 -5.717 1.00 0.00 H new ATOM 0 HB2 SER A 35 -7.333 5.997 -3.230 1.00 0.00 H new ATOM 0 HB3 SER A 35 -7.813 7.168 -4.443 1.00 0.00 H new ATOM 0 HG SER A 35 -8.803 5.095 -4.783 1.00 0.00 H new ATOM 562 N ASN A 36 -4.413 7.110 -2.775 1.00 0.00 N ATOM 563 CA ASN A 36 -3.882 8.069 -1.777 1.00 0.00 C ATOM 564 C ASN A 36 -2.866 7.383 -0.856 1.00 0.00 C ATOM 565 O ASN A 36 -1.783 7.909 -0.615 1.00 0.00 O ATOM 566 CB ASN A 36 -5.017 8.686 -0.945 1.00 0.00 C ATOM 567 CG ASN A 36 -4.514 9.662 0.104 1.00 0.00 C ATOM 568 OD1 ASN A 36 -4.394 10.925 -0.274 1.00 0.00 O flip ATOM 569 ND2 ASN A 36 -4.236 9.282 1.243 1.00 0.00 N flip ATOM 0 H ASN A 36 -4.163 6.137 -2.597 1.00 0.00 H new ATOM 0 HA ASN A 36 -3.380 8.870 -2.319 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -5.711 9.200 -1.610 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -5.577 7.889 -0.455 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -4.343 8.299 1.493 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -3.899 9.951 1.936 1.00 0.00 H new ATOM 576 N PRO A 37 -3.224 6.195 -0.337 1.00 0.00 N ATOM 577 CA PRO A 37 -2.297 5.193 0.234 1.00 0.00 C ATOM 578 C PRO A 37 -1.067 4.880 -0.641 1.00 0.00 C ATOM 579 O PRO A 37 -0.301 3.975 -0.312 1.00 0.00 O ATOM 580 CB PRO A 37 -3.178 3.981 0.467 1.00 0.00 C ATOM 581 CG PRO A 37 -4.512 4.556 0.743 1.00 0.00 C ATOM 582 CD PRO A 37 -4.628 5.723 -0.186 1.00 0.00 C ATOM 0 HA PRO A 37 -1.830 5.564 1.146 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -3.198 3.328 -0.406 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -2.820 3.383 1.305 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -5.302 3.827 0.562 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -4.600 4.869 1.783 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -5.057 5.431 -1.144 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -5.270 6.501 0.227 1.00 0.00 H new ATOM 590 N GLN A 38 -0.951 5.586 -1.781 1.00 0.00 N ATOM 591 CA GLN A 38 -0.109 5.254 -2.953 1.00 0.00 C ATOM 592 C GLN A 38 1.307 4.800 -2.609 1.00 0.00 C ATOM 593 O GLN A 38 2.020 4.328 -3.486 1.00 0.00 O ATOM 594 CB GLN A 38 0.004 6.472 -3.874 1.00 0.00 C ATOM 595 CG GLN A 38 -1.324 7.003 -4.378 1.00 0.00 C ATOM 596 CD GLN A 38 -1.157 8.211 -5.277 1.00 0.00 C ATOM 597 OE1 GLN A 38 -1.034 8.085 -6.496 1.00 0.00 O ATOM 598 NE2 GLN A 38 -1.140 9.393 -4.683 1.00 0.00 N ATOM 0 H GLN A 38 -1.470 6.453 -1.920 1.00 0.00 H new ATOM 0 HA GLN A 38 -0.612 4.416 -3.435 1.00 0.00 H new ATOM 0 HB2 GLN A 38 0.521 7.269 -3.340 1.00 0.00 H new ATOM 0 HB3 GLN A 38 0.624 6.208 -4.731 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -1.844 6.216 -4.924 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -1.952 7.270 -3.528 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -1.245 9.456 -3.670 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -1.022 10.241 -5.238 1.00 0.00 H new ATOM 607 N LEU A 39 1.739 5.005 -1.382 1.00 0.00 N ATOM 608 CA LEU A 39 2.995 4.430 -0.913 1.00 0.00 C ATOM 609 C LEU A 39 3.057 2.928 -1.289 1.00 0.00 C ATOM 610 O LEU A 39 4.130 2.412 -1.605 1.00 0.00 O ATOM 611 CB LEU A 39 3.090 4.609 0.614 1.00 0.00 C ATOM 612 CG LEU A 39 4.491 4.501 1.243 1.00 0.00 C ATOM 613 CD1 LEU A 39 4.981 3.062 1.283 1.00 0.00 C ATOM 614 CD2 LEU A 39 5.482 5.378 0.492 1.00 0.00 C ATOM 0 H LEU A 39 1.244 5.564 -0.687 1.00 0.00 H new ATOM 0 HA LEU A 39 3.835 4.938 -1.386 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.679 5.586 0.867 1.00 0.00 H new ATOM 0 HB3 LEU A 39 2.449 3.863 1.083 1.00 0.00 H new ATOM 0 HG LEU A 39 4.416 4.853 2.272 1.00 0.00 H new ATOM 0 HD11 LEU A 39 5.973 3.028 1.734 1.00 0.00 H new ATOM 0 HD12 LEU A 39 4.292 2.459 1.875 1.00 0.00 H new ATOM 0 HD13 LEU A 39 5.030 2.666 0.269 1.00 0.00 H new ATOM 0 HD21 LEU A 39 6.467 5.289 0.951 1.00 0.00 H new ATOM 0 HD22 LEU A 39 5.536 5.057 -0.548 1.00 0.00 H new ATOM 0 HD23 LEU A 39 5.154 6.417 0.535 1.00 0.00 H new ATOM 626 N MET A 40 1.905 2.235 -1.293 1.00 0.00 N ATOM 627 CA MET A 40 1.857 0.830 -1.738 1.00 0.00 C ATOM 628 C MET A 40 2.289 0.688 -3.194 1.00 0.00 C ATOM 629 O MET A 40 2.822 -0.343 -3.586 1.00 0.00 O ATOM 630 CB MET A 40 0.465 0.220 -1.610 1.00 0.00 C ATOM 631 CG MET A 40 0.415 -1.243 -2.046 1.00 0.00 C ATOM 632 SD MET A 40 -1.237 -1.850 -2.438 1.00 0.00 S ATOM 633 CE MET A 40 -1.507 -1.061 -4.026 1.00 0.00 C ATOM 0 H MET A 40 1.007 2.617 -0.998 1.00 0.00 H new ATOM 0 HA MET A 40 2.546 0.299 -1.081 1.00 0.00 H new ATOM 0 HB2 MET A 40 0.134 0.297 -0.574 1.00 0.00 H new ATOM 0 HB3 MET A 40 -0.236 0.798 -2.212 1.00 0.00 H new ATOM 0 HG2 MET A 40 1.052 -1.370 -2.921 1.00 0.00 H new ATOM 0 HG3 MET A 40 0.836 -1.860 -1.252 1.00 0.00 H new ATOM 0 HE1 MET A 40 -2.516 -0.649 -4.061 1.00 0.00 H new ATOM 0 HE2 MET A 40 -0.782 -0.258 -4.161 1.00 0.00 H new ATOM 0 HE3 MET A 40 -1.387 -1.796 -4.822 1.00 0.00 H new ATOM 643 N ALA A 41 2.025 1.700 -4.003 1.00 0.00 N ATOM 644 CA ALA A 41 2.440 1.662 -5.401 1.00 0.00 C ATOM 645 C ALA A 41 3.949 1.457 -5.489 1.00 0.00 C ATOM 646 O ALA A 41 4.434 0.652 -6.285 1.00 0.00 O ATOM 647 CB ALA A 41 2.020 2.929 -6.126 1.00 0.00 C ATOM 0 H ALA A 41 1.532 2.549 -3.724 1.00 0.00 H new ATOM 0 HA ALA A 41 1.945 0.823 -5.890 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.341 2.876 -7.166 1.00 0.00 H new ATOM 0 HB2 ALA A 41 0.935 3.029 -6.085 1.00 0.00 H new ATOM 0 HB3 ALA A 41 2.482 3.792 -5.647 1.00 0.00 H new ATOM 653 N ALA A 42 4.680 2.173 -4.640 1.00 0.00 N ATOM 654 CA ALA A 42 6.119 1.993 -4.518 1.00 0.00 C ATOM 655 C ALA A 42 6.426 0.642 -3.878 1.00 0.00 C ATOM 656 O ALA A 42 7.384 -0.027 -4.250 1.00 0.00 O ATOM 657 CB ALA A 42 6.726 3.122 -3.698 1.00 0.00 C ATOM 0 H ALA A 42 4.294 2.888 -4.023 1.00 0.00 H new ATOM 0 HA ALA A 42 6.562 2.015 -5.514 1.00 0.00 H new ATOM 0 HB1 ALA A 42 7.803 2.974 -3.615 1.00 0.00 H new ATOM 0 HB2 ALA A 42 6.528 4.075 -4.188 1.00 0.00 H new ATOM 0 HB3 ALA A 42 6.283 3.127 -2.702 1.00 0.00 H new ATOM 663 N PHE A 43 5.592 0.263 -2.915 1.00 0.00 N ATOM 664 CA PHE A 43 5.683 -1.027 -2.225 1.00 0.00 C ATOM 665 C PHE A 43 5.621 -2.197 -3.219 1.00 0.00 C ATOM 666 O PHE A 43 6.408 -3.140 -3.128 1.00 0.00 O ATOM 667 CB PHE A 43 4.547 -1.089 -1.182 1.00 0.00 C ATOM 668 CG PHE A 43 4.232 -2.442 -0.595 1.00 0.00 C ATOM 669 CD1 PHE A 43 5.233 -3.292 -0.150 1.00 0.00 C ATOM 670 CD2 PHE A 43 2.909 -2.846 -0.466 1.00 0.00 C ATOM 671 CE1 PHE A 43 4.920 -4.518 0.408 1.00 0.00 C ATOM 672 CE2 PHE A 43 2.592 -4.069 0.089 1.00 0.00 C ATOM 673 CZ PHE A 43 3.598 -4.907 0.526 1.00 0.00 C ATOM 0 H PHE A 43 4.824 0.847 -2.585 1.00 0.00 H new ATOM 0 HA PHE A 43 6.644 -1.117 -1.719 1.00 0.00 H new ATOM 0 HB2 PHE A 43 4.801 -0.415 -0.364 1.00 0.00 H new ATOM 0 HB3 PHE A 43 3.640 -0.701 -1.645 1.00 0.00 H new ATOM 0 HD1 PHE A 43 6.267 -2.994 -0.240 1.00 0.00 H new ATOM 0 HD2 PHE A 43 2.118 -2.194 -0.805 1.00 0.00 H new ATOM 0 HE1 PHE A 43 5.708 -5.172 0.752 1.00 0.00 H new ATOM 0 HE2 PHE A 43 1.559 -4.370 0.181 1.00 0.00 H new ATOM 0 HZ PHE A 43 3.353 -5.865 0.960 1.00 0.00 H new ATOM 683 N ILE A 44 4.703 -2.120 -4.177 1.00 0.00 N ATOM 684 CA ILE A 44 4.578 -3.151 -5.205 1.00 0.00 C ATOM 685 C ILE A 44 5.791 -3.146 -6.129 1.00 0.00 C ATOM 686 O ILE A 44 6.361 -4.196 -6.425 1.00 0.00 O ATOM 687 CB ILE A 44 3.300 -2.968 -6.058 1.00 0.00 C ATOM 688 CG1 ILE A 44 2.048 -3.075 -5.183 1.00 0.00 C ATOM 689 CG2 ILE A 44 3.252 -3.999 -7.180 1.00 0.00 C ATOM 690 CD1 ILE A 44 0.754 -2.904 -5.952 1.00 0.00 C ATOM 0 H ILE A 44 4.034 -1.355 -4.264 1.00 0.00 H new ATOM 0 HA ILE A 44 4.514 -4.105 -4.682 1.00 0.00 H new ATOM 0 HB ILE A 44 3.327 -1.973 -6.503 1.00 0.00 H new ATOM 0 HG12 ILE A 44 2.042 -4.047 -4.689 1.00 0.00 H new ATOM 0 HG13 ILE A 44 2.097 -2.320 -4.399 1.00 0.00 H new ATOM 0 HG21 ILE A 44 2.346 -3.854 -7.769 1.00 0.00 H new ATOM 0 HG22 ILE A 44 4.125 -3.879 -7.822 1.00 0.00 H new ATOM 0 HG23 ILE A 44 3.251 -5.002 -6.753 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -0.090 -2.992 -5.268 1.00 0.00 H new ATOM 0 HD12 ILE A 44 0.738 -1.921 -6.423 1.00 0.00 H new ATOM 0 HD13 ILE A 44 0.682 -3.675 -6.719 1.00 0.00 H new ATOM 702 N LYS A 45 6.187 -1.957 -6.569 1.00 0.00 N ATOM 703 CA LYS A 45 7.309 -1.811 -7.492 1.00 0.00 C ATOM 704 C LYS A 45 8.619 -2.257 -6.843 1.00 0.00 C ATOM 705 O LYS A 45 9.483 -2.840 -7.498 1.00 0.00 O ATOM 706 CB LYS A 45 7.417 -0.358 -7.960 1.00 0.00 C ATOM 707 CG LYS A 45 6.271 0.078 -8.860 1.00 0.00 C ATOM 708 CD LYS A 45 6.353 1.557 -9.211 1.00 0.00 C ATOM 709 CE LYS A 45 7.603 1.889 -10.012 1.00 0.00 C ATOM 710 NZ LYS A 45 7.625 1.197 -11.329 1.00 0.00 N ATOM 0 H LYS A 45 5.747 -1.077 -6.301 1.00 0.00 H new ATOM 0 HA LYS A 45 7.126 -2.452 -8.355 1.00 0.00 H new ATOM 0 HB2 LYS A 45 7.451 0.294 -7.088 1.00 0.00 H new ATOM 0 HB3 LYS A 45 8.358 -0.226 -8.494 1.00 0.00 H new ATOM 0 HG2 LYS A 45 6.284 -0.513 -9.776 1.00 0.00 H new ATOM 0 HG3 LYS A 45 5.322 -0.125 -8.363 1.00 0.00 H new ATOM 0 HD2 LYS A 45 5.470 1.842 -9.783 1.00 0.00 H new ATOM 0 HD3 LYS A 45 6.343 2.147 -8.295 1.00 0.00 H new ATOM 0 HE2 LYS A 45 7.657 2.966 -10.168 1.00 0.00 H new ATOM 0 HE3 LYS A 45 8.486 1.605 -9.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 8.400 1.578 -11.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 7.770 0.178 -11.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 6.720 1.351 -11.817 1.00 0.00 H new ATOM 724 N GLN A 46 8.750 -1.981 -5.553 1.00 0.00 N ATOM 725 CA GLN A 46 9.928 -2.373 -4.789 1.00 0.00 C ATOM 726 C GLN A 46 9.899 -3.869 -4.501 1.00 0.00 C ATOM 727 O GLN A 46 10.950 -4.509 -4.398 1.00 0.00 O ATOM 728 CB GLN A 46 9.977 -1.592 -3.473 1.00 0.00 C ATOM 729 CG GLN A 46 11.199 -1.891 -2.623 1.00 0.00 C ATOM 730 CD GLN A 46 11.214 -1.088 -1.341 1.00 0.00 C ATOM 731 OE1 GLN A 46 10.705 -1.529 -0.310 1.00 0.00 O ATOM 732 NE2 GLN A 46 11.787 0.103 -1.401 1.00 0.00 N ATOM 0 H GLN A 46 8.047 -1.482 -5.008 1.00 0.00 H new ATOM 0 HA GLN A 46 10.818 -2.146 -5.376 1.00 0.00 H new ATOM 0 HB2 GLN A 46 9.953 -0.525 -3.694 1.00 0.00 H new ATOM 0 HB3 GLN A 46 9.081 -1.818 -2.895 1.00 0.00 H new ATOM 0 HG2 GLN A 46 11.222 -2.954 -2.384 1.00 0.00 H new ATOM 0 HG3 GLN A 46 12.100 -1.674 -3.196 1.00 0.00 H new ATOM 0 HE21 GLN A 46 12.196 0.428 -2.277 1.00 0.00 H new ATOM 0 HE22 GLN A 46 11.819 0.696 -0.572 1.00 0.00 H new ATOM 741 N ARG A 47 8.693 -4.415 -4.388 1.00 0.00 N ATOM 742 CA ARG A 47 8.495 -5.823 -4.065 1.00 0.00 C ATOM 743 C ARG A 47 9.174 -6.154 -2.739 1.00 0.00 C ATOM 744 O ARG A 47 10.172 -6.883 -2.688 1.00 0.00 O ATOM 745 CB ARG A 47 9.017 -6.724 -5.189 1.00 0.00 C ATOM 746 CG ARG A 47 8.568 -8.168 -5.062 1.00 0.00 C ATOM 747 CD ARG A 47 9.013 -8.993 -6.257 1.00 0.00 C ATOM 748 NE ARG A 47 8.454 -10.343 -6.231 1.00 0.00 N ATOM 749 CZ ARG A 47 7.974 -10.970 -7.306 1.00 0.00 C ATOM 750 NH1 ARG A 47 8.009 -10.380 -8.496 1.00 0.00 N ATOM 751 NH2 ARG A 47 7.472 -12.196 -7.199 1.00 0.00 N ATOM 0 H ARG A 47 7.826 -3.894 -4.518 1.00 0.00 H new ATOM 0 HA ARG A 47 7.426 -6.010 -3.965 1.00 0.00 H new ATOM 0 HB2 ARG A 47 8.679 -6.329 -6.147 1.00 0.00 H new ATOM 0 HB3 ARG A 47 10.106 -6.689 -5.196 1.00 0.00 H new ATOM 0 HG2 ARG A 47 8.977 -8.599 -4.148 1.00 0.00 H new ATOM 0 HG3 ARG A 47 7.482 -8.207 -4.975 1.00 0.00 H new ATOM 0 HD2 ARG A 47 8.709 -8.493 -7.176 1.00 0.00 H new ATOM 0 HD3 ARG A 47 10.101 -9.052 -6.271 1.00 0.00 H new ATOM 0 HE ARG A 47 8.429 -10.835 -5.338 1.00 0.00 H new ATOM 0 HH11 ARG A 47 8.404 -9.444 -8.590 1.00 0.00 H new ATOM 0 HH12 ARG A 47 7.641 -10.863 -9.316 1.00 0.00 H new ATOM 0 HH21 ARG A 47 7.453 -12.662 -6.292 1.00 0.00 H new ATOM 0 HH22 ARG A 47 7.106 -12.671 -8.024 1.00 0.00 H new ATOM 765 N THR A 48 8.635 -5.577 -1.677 1.00 0.00 N ATOM 766 CA THR A 48 9.150 -5.789 -0.337 1.00 0.00 C ATOM 767 C THR A 48 8.719 -7.161 0.187 1.00 0.00 C ATOM 768 O THR A 48 7.781 -7.767 -0.342 1.00 0.00 O ATOM 769 CB THR A 48 8.638 -4.681 0.605 1.00 0.00 C ATOM 770 OG1 THR A 48 8.553 -3.442 -0.114 1.00 0.00 O ATOM 771 CG2 THR A 48 9.561 -4.503 1.804 1.00 0.00 C ATOM 0 H THR A 48 7.831 -4.951 -1.721 1.00 0.00 H new ATOM 0 HA THR A 48 10.239 -5.753 -0.371 1.00 0.00 H new ATOM 0 HB THR A 48 7.653 -4.974 0.969 1.00 0.00 H new ATOM 0 HG1 THR A 48 9.408 -2.968 -0.051 1.00 0.00 H new ATOM 0 HG21 THR A 48 9.172 -3.715 2.449 1.00 0.00 H new ATOM 0 HG22 THR A 48 9.614 -5.437 2.364 1.00 0.00 H new ATOM 0 HG23 THR A 48 10.558 -4.230 1.458 1.00 0.00 H new