USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 476 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 31 CYS SG : rot 81:sc= -0.659 USER MOD Set 1.2: A 34 CYS SG : rot -49:sc= -0.578 USER MOD Set 1.3: A 54 HIS : no HD1:sc= 0 X(o=-7.7,f=-7.2) USER MOD Set 1.4: A 58 MET CE :methyl 162:sc= -0.0618 (180deg=-0.607) USER MOD Set 1.5: A 59 HIS : no HD1:sc= -6.35! C(o=-7.7!,f=-7.1!) USER MOD Set 2.1: A 15 HIS : no HE2:sc= -5.8! C(o=-5.8!,f=-10!) USER MOD Set 2.2: A 30 THR OG1 : rot 180:sc= 0 USER MOD Set 3.1: A 13 TYR OH : rot 180:sc= -0.361 USER MOD Set 3.2: A 68 HIS : no HD1:sc= -0.371 K(o=-0.73,f=0.21) USER MOD Single : A 8 SER OG : rot -32:sc=0.000505 USER MOD Single : A 23 HIS : no HD1:sc= -0.362 X(o=-0.36,f=-0.00093) USER MOD Single : A 24 HIS : no HD1:sc= -3.05! C(o=-3.1!,f=-3.2!) USER MOD Single : A 26 ASN : amide:sc= -1.45 K(o=-1.4,f=0) USER MOD Single : A 27 GLN : amide:sc= -1.54 X(o=-1.5,f=-1.4!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc=-0.000565 X(o=-0.00057,f=0) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= 0 K(o=0,f=-0.69) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0.00886 USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 70 GLN : amide:sc= 0 X(o=0,f=-0.0057) USER MOD Single : A 71 SER OG : rot 180:sc= -0.11 USER MOD ----------------------------------------------------------------- ATOM 66 N SER A 8 7.861 -3.966 9.600 1.00 0.00 N ATOM 67 CA SER A 8 6.423 -3.900 9.829 1.00 0.00 C ATOM 68 C SER A 8 6.001 -2.492 10.237 1.00 0.00 C ATOM 69 O SER A 8 4.812 -2.184 10.307 1.00 0.00 O ATOM 70 CB SER A 8 6.010 -4.902 10.909 1.00 0.00 C ATOM 71 OG SER A 8 6.476 -4.496 12.185 1.00 0.00 O ATOM 0 HA SER A 8 5.920 -4.155 8.896 1.00 0.00 H new ATOM 0 HB2 SER A 8 4.924 -4.995 10.927 1.00 0.00 H new ATOM 0 HB3 SER A 8 6.410 -5.887 10.668 1.00 0.00 H new ATOM 0 HG SER A 8 7.324 -4.016 12.086 1.00 0.00 H new ATOM 77 N GLU A 9 6.986 -1.641 10.506 1.00 0.00 N ATOM 78 CA GLU A 9 6.718 -0.265 10.908 1.00 0.00 C ATOM 79 C GLU A 9 5.815 0.432 9.895 1.00 0.00 C ATOM 80 O GLU A 9 5.072 1.351 10.238 1.00 0.00 O ATOM 81 CB GLU A 9 8.028 0.511 11.059 1.00 0.00 C ATOM 82 CG GLU A 9 7.856 1.880 11.694 1.00 0.00 C ATOM 83 CD GLU A 9 7.899 1.829 13.209 1.00 0.00 C ATOM 84 OE1 GLU A 9 8.802 1.162 13.756 1.00 0.00 O ATOM 85 OE2 GLU A 9 7.029 2.458 13.848 1.00 0.00 O ATOM 0 H GLU A 9 7.976 -1.880 10.453 1.00 0.00 H new ATOM 0 HA GLU A 9 6.206 -0.288 11.870 1.00 0.00 H new ATOM 0 HB2 GLU A 9 8.720 -0.076 11.663 1.00 0.00 H new ATOM 0 HB3 GLU A 9 8.485 0.631 10.077 1.00 0.00 H new ATOM 0 HG2 GLU A 9 8.641 2.545 11.334 1.00 0.00 H new ATOM 0 HG3 GLU A 9 6.905 2.308 11.375 1.00 0.00 H new ATOM 92 N ALA A 10 5.886 -0.012 8.644 1.00 0.00 N ATOM 93 CA ALA A 10 5.075 0.568 7.581 1.00 0.00 C ATOM 94 C ALA A 10 3.591 0.495 7.921 1.00 0.00 C ATOM 95 O ALA A 10 2.816 1.378 7.552 1.00 0.00 O ATOM 96 CB ALA A 10 5.351 -0.139 6.262 1.00 0.00 C ATOM 0 H ALA A 10 6.497 -0.771 8.342 1.00 0.00 H new ATOM 0 HA ALA A 10 5.347 1.619 7.482 1.00 0.00 H new ATOM 0 HB1 ALA A 10 4.739 0.304 5.477 1.00 0.00 H new ATOM 0 HB2 ALA A 10 6.405 -0.031 6.005 1.00 0.00 H new ATOM 0 HB3 ALA A 10 5.108 -1.197 6.358 1.00 0.00 H new ATOM 102 N TRP A 11 3.201 -0.561 8.626 1.00 0.00 N ATOM 103 CA TRP A 11 1.808 -0.748 9.015 1.00 0.00 C ATOM 104 C TRP A 11 1.270 0.489 9.725 1.00 0.00 C ATOM 105 O TRP A 11 0.079 0.790 9.649 1.00 0.00 O ATOM 106 CB TRP A 11 1.671 -1.972 9.923 1.00 0.00 C ATOM 107 CG TRP A 11 1.472 -3.252 9.168 1.00 0.00 C ATOM 108 CD1 TRP A 11 2.286 -4.348 9.186 1.00 0.00 C ATOM 109 CD2 TRP A 11 0.391 -3.566 8.284 1.00 0.00 C ATOM 110 NE1 TRP A 11 1.776 -5.325 8.365 1.00 0.00 N ATOM 111 CE2 TRP A 11 0.613 -4.871 7.802 1.00 0.00 C ATOM 112 CE3 TRP A 11 -0.745 -2.874 7.855 1.00 0.00 C ATOM 113 CZ2 TRP A 11 -0.258 -5.493 6.911 1.00 0.00 C ATOM 114 CZ3 TRP A 11 -1.608 -3.493 6.971 1.00 0.00 C ATOM 115 CH2 TRP A 11 -1.361 -4.792 6.508 1.00 0.00 C ATOM 0 H TRP A 11 3.830 -1.301 8.940 1.00 0.00 H new ATOM 0 HA TRP A 11 1.222 -0.908 8.110 1.00 0.00 H new ATOM 0 HB2 TRP A 11 2.564 -2.058 10.542 1.00 0.00 H new ATOM 0 HB3 TRP A 11 0.829 -1.822 10.598 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.196 -4.434 9.761 1.00 0.00 H new ATOM 0 HE1 TRP A 11 2.196 -6.240 8.201 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -0.945 -1.873 8.208 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -0.069 -6.494 6.551 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -2.488 -2.967 6.631 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -2.056 -5.249 5.819 1.00 0.00 H new ATOM 126 N GLU A 12 2.155 1.203 10.413 1.00 0.00 N ATOM 127 CA GLU A 12 1.767 2.408 11.137 1.00 0.00 C ATOM 128 C GLU A 12 1.115 3.420 10.198 1.00 0.00 C ATOM 129 O GLU A 12 0.377 4.304 10.636 1.00 0.00 O ATOM 130 CB GLU A 12 2.985 3.038 11.815 1.00 0.00 C ATOM 131 CG GLU A 12 3.641 2.135 12.846 1.00 0.00 C ATOM 132 CD GLU A 12 2.825 2.013 14.119 1.00 0.00 C ATOM 133 OE1 GLU A 12 1.696 1.485 14.050 1.00 0.00 O ATOM 134 OE2 GLU A 12 3.315 2.446 15.182 1.00 0.00 O ATOM 0 H GLU A 12 3.145 0.968 10.484 1.00 0.00 H new ATOM 0 HA GLU A 12 1.042 2.124 11.900 1.00 0.00 H new ATOM 0 HB2 GLU A 12 3.720 3.300 11.053 1.00 0.00 H new ATOM 0 HB3 GLU A 12 2.682 3.967 12.298 1.00 0.00 H new ATOM 0 HG2 GLU A 12 3.786 1.144 12.416 1.00 0.00 H new ATOM 0 HG3 GLU A 12 4.629 2.525 13.089 1.00 0.00 H new ATOM 141 N TYR A 13 1.392 3.284 8.906 1.00 0.00 N ATOM 142 CA TYR A 13 0.836 4.186 7.906 1.00 0.00 C ATOM 143 C TYR A 13 -0.292 3.512 7.131 1.00 0.00 C ATOM 144 O TYR A 13 -0.659 3.949 6.040 1.00 0.00 O ATOM 145 CB TYR A 13 1.929 4.647 6.940 1.00 0.00 C ATOM 146 CG TYR A 13 3.186 5.123 7.631 1.00 0.00 C ATOM 147 CD1 TYR A 13 4.219 4.241 7.925 1.00 0.00 C ATOM 148 CD2 TYR A 13 3.342 6.457 7.990 1.00 0.00 C ATOM 149 CE1 TYR A 13 5.369 4.672 8.557 1.00 0.00 C ATOM 150 CE2 TYR A 13 4.490 6.897 8.621 1.00 0.00 C ATOM 151 CZ TYR A 13 5.500 6.001 8.903 1.00 0.00 C ATOM 152 OH TYR A 13 6.645 6.435 9.531 1.00 0.00 O ATOM 0 H TYR A 13 1.999 2.557 8.527 1.00 0.00 H new ATOM 0 HA TYR A 13 0.428 5.054 8.424 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.182 3.824 6.271 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.538 5.454 6.320 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.121 3.200 7.654 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.553 7.161 7.772 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.161 3.972 8.779 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.596 7.937 8.892 1.00 0.00 H new ATOM 0 HH TYR A 13 6.578 7.397 9.705 1.00 0.00 H new ATOM 162 N PHE A 14 -0.839 2.445 7.704 1.00 0.00 N ATOM 163 CA PHE A 14 -1.926 1.709 7.068 1.00 0.00 C ATOM 164 C PHE A 14 -2.779 0.991 8.110 1.00 0.00 C ATOM 165 O PHE A 14 -2.294 0.625 9.181 1.00 0.00 O ATOM 166 CB PHE A 14 -1.367 0.697 6.066 1.00 0.00 C ATOM 167 CG PHE A 14 -0.601 1.330 4.939 1.00 0.00 C ATOM 168 CD1 PHE A 14 0.740 1.648 5.088 1.00 0.00 C ATOM 169 CD2 PHE A 14 -1.221 1.607 3.732 1.00 0.00 C ATOM 170 CE1 PHE A 14 1.447 2.230 4.053 1.00 0.00 C ATOM 171 CE2 PHE A 14 -0.519 2.189 2.694 1.00 0.00 C ATOM 172 CZ PHE A 14 0.817 2.501 2.854 1.00 0.00 C ATOM 0 H PHE A 14 -0.548 2.071 8.607 1.00 0.00 H new ATOM 0 HA PHE A 14 -2.555 2.425 6.539 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -0.715 -0.000 6.592 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -2.190 0.114 5.653 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.238 1.439 6.023 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -2.265 1.365 3.601 1.00 0.00 H new ATOM 0 HE1 PHE A 14 2.491 2.473 4.182 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -1.015 2.400 1.758 1.00 0.00 H new ATOM 0 HZ PHE A 14 1.368 2.956 2.044 1.00 0.00 H new ATOM 182 N HIS A 15 -4.054 0.795 7.789 1.00 0.00 N ATOM 183 CA HIS A 15 -4.976 0.122 8.696 1.00 0.00 C ATOM 184 C HIS A 15 -5.933 -0.783 7.926 1.00 0.00 C ATOM 185 O HIS A 15 -6.605 -0.342 6.992 1.00 0.00 O ATOM 186 CB HIS A 15 -5.767 1.148 9.507 1.00 0.00 C ATOM 187 CG HIS A 15 -7.077 1.523 8.884 1.00 0.00 C ATOM 188 ND1 HIS A 15 -8.114 0.631 8.718 1.00 0.00 N ATOM 189 CD2 HIS A 15 -7.514 2.704 8.388 1.00 0.00 C ATOM 190 CE1 HIS A 15 -9.133 1.245 8.145 1.00 0.00 C ATOM 191 NE2 HIS A 15 -8.795 2.505 7.934 1.00 0.00 N ATOM 0 H HIS A 15 -4.472 1.093 6.907 1.00 0.00 H new ATOM 0 HA HIS A 15 -4.390 -0.495 9.377 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -5.950 0.748 10.504 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -5.162 2.046 9.630 1.00 0.00 H new ATOM 0 HD1 HIS A 15 -8.097 -0.351 8.995 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -6.959 3.630 8.355 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -10.081 0.794 7.892 1.00 0.00 H new ATOM 199 N LEU A 16 -5.990 -2.049 8.322 1.00 0.00 N ATOM 200 CA LEU A 16 -6.865 -3.017 7.668 1.00 0.00 C ATOM 201 C LEU A 16 -8.327 -2.744 8.006 1.00 0.00 C ATOM 202 O LEU A 16 -8.651 -2.329 9.118 1.00 0.00 O ATOM 203 CB LEU A 16 -6.490 -4.439 8.088 1.00 0.00 C ATOM 204 CG LEU A 16 -5.114 -4.931 7.637 1.00 0.00 C ATOM 205 CD1 LEU A 16 -4.585 -5.988 8.593 1.00 0.00 C ATOM 206 CD2 LEU A 16 -5.181 -5.477 6.218 1.00 0.00 C ATOM 0 H LEU A 16 -5.441 -2.430 9.093 1.00 0.00 H new ATOM 0 HA LEU A 16 -6.735 -2.917 6.590 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -6.537 -4.500 9.175 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -7.244 -5.123 7.698 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.426 -4.085 7.647 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.605 -6.326 8.256 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.498 -5.563 9.593 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.272 -6.834 8.617 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.193 -5.822 5.914 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -5.884 -6.310 6.181 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.515 -4.691 5.541 1.00 0.00 H new ATOM 218 N ALA A 17 -9.207 -2.982 7.038 1.00 0.00 N ATOM 219 CA ALA A 17 -10.635 -2.767 7.235 1.00 0.00 C ATOM 220 C ALA A 17 -11.336 -4.060 7.635 1.00 0.00 C ATOM 221 O ALA A 17 -10.998 -5.148 7.167 1.00 0.00 O ATOM 222 CB ALA A 17 -11.261 -2.194 5.971 1.00 0.00 C ATOM 0 H ALA A 17 -8.956 -3.324 6.110 1.00 0.00 H new ATOM 0 HA ALA A 17 -10.761 -2.051 8.047 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -12.328 -2.038 6.132 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -10.788 -1.242 5.730 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -11.116 -2.891 5.145 1.00 0.00 H new ATOM 228 N PRO A 18 -12.335 -3.943 8.522 1.00 0.00 N ATOM 229 CA PRO A 18 -13.104 -5.094 9.005 1.00 0.00 C ATOM 230 C PRO A 18 -14.002 -5.686 7.924 1.00 0.00 C ATOM 231 O PRO A 18 -14.431 -4.985 7.008 1.00 0.00 O ATOM 232 CB PRO A 18 -13.948 -4.506 10.138 1.00 0.00 C ATOM 233 CG PRO A 18 -14.075 -3.060 9.805 1.00 0.00 C ATOM 234 CD PRO A 18 -12.792 -2.678 9.121 1.00 0.00 C ATOM 0 HA PRO A 18 -12.457 -5.914 9.318 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -14.925 -4.986 10.194 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -13.466 -4.649 11.105 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -14.932 -2.883 9.155 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -14.230 -2.465 10.705 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -12.953 -1.910 8.364 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -12.063 -2.281 9.827 1.00 0.00 H new ATOM 242 N ALA A 19 -14.283 -6.980 8.037 1.00 0.00 N ATOM 243 CA ALA A 19 -15.132 -7.665 7.070 1.00 0.00 C ATOM 244 C ALA A 19 -16.285 -8.383 7.764 1.00 0.00 C ATOM 245 O ALA A 19 -16.072 -9.315 8.539 1.00 0.00 O ATOM 246 CB ALA A 19 -14.311 -8.650 6.251 1.00 0.00 C ATOM 0 H ALA A 19 -13.935 -7.575 8.789 1.00 0.00 H new ATOM 0 HA ALA A 19 -15.555 -6.916 6.400 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -14.958 -9.154 5.533 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -13.526 -8.114 5.718 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -13.861 -9.388 6.914 1.00 0.00 H new ATOM 252 N ARG A 20 -17.507 -7.942 7.481 1.00 0.00 N ATOM 253 CA ARG A 20 -18.693 -8.541 8.079 1.00 0.00 C ATOM 254 C ARG A 20 -19.452 -9.382 7.057 1.00 0.00 C ATOM 255 O ARG A 20 -20.177 -8.850 6.216 1.00 0.00 O ATOM 256 CB ARG A 20 -19.610 -7.455 8.644 1.00 0.00 C ATOM 257 CG ARG A 20 -18.932 -6.555 9.663 1.00 0.00 C ATOM 258 CD ARG A 20 -18.218 -5.392 8.992 1.00 0.00 C ATOM 259 NE ARG A 20 -19.146 -4.338 8.591 1.00 0.00 N ATOM 260 CZ ARG A 20 -19.603 -3.406 9.420 1.00 0.00 C ATOM 261 NH1 ARG A 20 -19.220 -3.398 10.689 1.00 0.00 N ATOM 262 NH2 ARG A 20 -20.446 -2.480 8.980 1.00 0.00 N ATOM 0 H ARG A 20 -17.701 -7.172 6.841 1.00 0.00 H new ATOM 0 HA ARG A 20 -18.370 -9.192 8.891 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -19.983 -6.843 7.823 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -20.476 -7.928 9.108 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -19.675 -6.172 10.363 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -18.216 -7.136 10.244 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -17.475 -4.980 9.675 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -17.680 -5.754 8.116 1.00 0.00 H new ATOM 0 HE ARG A 20 -19.461 -4.316 7.621 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -18.573 -4.109 11.031 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -19.572 -2.681 11.324 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -20.744 -2.484 8.004 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -20.796 -1.765 9.617 1.00 0.00 H new ATOM 276 N ALA A 21 -19.280 -10.697 7.135 1.00 0.00 N ATOM 277 CA ALA A 21 -19.950 -11.611 6.218 1.00 0.00 C ATOM 278 C ALA A 21 -19.528 -11.349 4.776 1.00 0.00 C ATOM 279 O ALA A 21 -20.356 -11.353 3.866 1.00 0.00 O ATOM 280 CB ALA A 21 -21.460 -11.488 6.359 1.00 0.00 C ATOM 0 H ALA A 21 -18.682 -11.154 7.824 1.00 0.00 H new ATOM 0 HA ALA A 21 -19.654 -12.628 6.477 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -21.947 -12.176 5.668 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -21.751 -11.732 7.381 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -21.765 -10.467 6.129 1.00 0.00 H new ATOM 286 N GLY A 22 -18.233 -11.122 4.575 1.00 0.00 N ATOM 287 CA GLY A 22 -17.724 -10.860 3.242 1.00 0.00 C ATOM 288 C GLY A 22 -16.725 -11.906 2.787 1.00 0.00 C ATOM 289 O GLY A 22 -17.107 -12.980 2.321 1.00 0.00 O ATOM 0 H GLY A 22 -17.528 -11.115 5.312 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -18.556 -10.827 2.539 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -17.251 -9.878 3.223 1.00 0.00 H new ATOM 293 N HIS A 23 -15.440 -11.592 2.920 1.00 0.00 N ATOM 294 CA HIS A 23 -14.383 -12.512 2.518 1.00 0.00 C ATOM 295 C HIS A 23 -13.351 -12.673 3.630 1.00 0.00 C ATOM 296 O HIS A 23 -13.120 -13.778 4.121 1.00 0.00 O ATOM 297 CB HIS A 23 -13.702 -12.014 1.243 1.00 0.00 C ATOM 298 CG HIS A 23 -14.648 -11.805 0.101 1.00 0.00 C ATOM 299 ND1 HIS A 23 -14.681 -12.624 -1.008 1.00 0.00 N ATOM 300 CD2 HIS A 23 -15.600 -10.865 -0.100 1.00 0.00 C ATOM 301 CE1 HIS A 23 -15.611 -12.195 -1.842 1.00 0.00 C ATOM 302 NE2 HIS A 23 -16.184 -11.129 -1.314 1.00 0.00 N ATOM 0 H HIS A 23 -15.106 -10.708 3.303 1.00 0.00 H new ATOM 0 HA HIS A 23 -14.836 -13.484 2.323 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -13.191 -11.075 1.457 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -12.938 -12.732 0.945 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -15.853 -10.057 0.570 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -15.860 -12.640 -2.794 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -16.938 -10.589 -1.739 1.00 0.00 H new ATOM 310 N HIS A 24 -12.732 -11.564 4.023 1.00 0.00 N ATOM 311 CA HIS A 24 -11.725 -11.582 5.077 1.00 0.00 C ATOM 312 C HIS A 24 -11.271 -10.166 5.420 1.00 0.00 C ATOM 313 O HIS A 24 -11.112 -9.311 4.548 1.00 0.00 O ATOM 314 CB HIS A 24 -10.523 -12.425 4.649 1.00 0.00 C ATOM 315 CG HIS A 24 -9.831 -13.104 5.790 1.00 0.00 C ATOM 316 ND1 HIS A 24 -8.507 -12.884 6.105 1.00 0.00 N ATOM 317 CD2 HIS A 24 -10.287 -14.002 6.694 1.00 0.00 C ATOM 318 CE1 HIS A 24 -8.178 -13.618 7.153 1.00 0.00 C ATOM 319 NE2 HIS A 24 -9.241 -14.306 7.530 1.00 0.00 N ATOM 0 H HIS A 24 -12.911 -10.641 3.627 1.00 0.00 H new ATOM 0 HA HIS A 24 -12.174 -12.026 5.966 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -10.854 -13.179 3.935 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -9.808 -11.787 4.130 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -11.288 -14.405 6.748 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -7.206 -13.650 7.622 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -9.279 -14.957 8.314 1.00 0.00 H new ATOM 327 N PRO A 25 -11.058 -9.911 6.719 1.00 0.00 N ATOM 328 CA PRO A 25 -10.620 -8.599 7.207 1.00 0.00 C ATOM 329 C PRO A 25 -9.183 -8.283 6.808 1.00 0.00 C ATOM 330 O PRO A 25 -8.640 -7.244 7.181 1.00 0.00 O ATOM 331 CB PRO A 25 -10.738 -8.729 8.728 1.00 0.00 C ATOM 332 CG PRO A 25 -10.608 -10.189 8.994 1.00 0.00 C ATOM 333 CD PRO A 25 -11.228 -10.883 7.813 1.00 0.00 C ATOM 0 HA PRO A 25 -11.216 -7.788 6.788 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -9.957 -8.163 9.236 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -11.693 -8.345 9.085 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -9.562 -10.473 9.108 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -11.116 -10.464 9.919 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -10.729 -11.827 7.594 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -12.279 -11.112 7.988 1.00 0.00 H new ATOM 341 N ASN A 26 -8.572 -9.186 6.048 1.00 0.00 N ATOM 342 CA ASN A 26 -7.197 -9.003 5.599 1.00 0.00 C ATOM 343 C ASN A 26 -7.107 -9.078 4.078 1.00 0.00 C ATOM 344 O ASN A 26 -6.568 -10.037 3.525 1.00 0.00 O ATOM 345 CB ASN A 26 -6.288 -10.060 6.228 1.00 0.00 C ATOM 346 CG ASN A 26 -4.823 -9.674 6.166 1.00 0.00 C ATOM 347 OD1 ASN A 26 -4.006 -10.384 5.580 1.00 0.00 O ATOM 348 ND2 ASN A 26 -4.483 -8.543 6.774 1.00 0.00 N ATOM 0 H ASN A 26 -9.008 -10.052 5.730 1.00 0.00 H new ATOM 0 HA ASN A 26 -6.866 -8.014 5.916 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -6.577 -10.212 7.268 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -6.432 -11.011 5.715 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -3.512 -8.232 6.767 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -5.193 -7.985 7.248 1.00 0.00 H new ATOM 355 N GLN A 27 -7.637 -8.060 3.408 1.00 0.00 N ATOM 356 CA GLN A 27 -7.617 -8.011 1.951 1.00 0.00 C ATOM 357 C GLN A 27 -6.960 -6.726 1.458 1.00 0.00 C ATOM 358 O GLN A 27 -6.030 -6.762 0.652 1.00 0.00 O ATOM 359 CB GLN A 27 -9.038 -8.117 1.395 1.00 0.00 C ATOM 360 CG GLN A 27 -10.039 -7.224 2.111 1.00 0.00 C ATOM 361 CD GLN A 27 -11.468 -7.700 1.947 1.00 0.00 C ATOM 362 OE1 GLN A 27 -12.185 -7.899 2.929 1.00 0.00 O ATOM 363 NE2 GLN A 27 -11.892 -7.886 0.702 1.00 0.00 N ATOM 0 H GLN A 27 -8.086 -7.258 3.851 1.00 0.00 H new ATOM 0 HA GLN A 27 -7.031 -8.858 1.593 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.025 -7.859 0.336 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -9.371 -9.152 1.466 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -9.792 -7.186 3.172 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -9.953 -6.207 1.727 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -11.264 -7.709 -0.082 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -12.845 -8.206 0.530 1.00 0.00 H new ATOM 372 N TYR A 28 -7.449 -5.592 1.948 1.00 0.00 N ATOM 373 CA TYR A 28 -6.912 -4.295 1.555 1.00 0.00 C ATOM 374 C TYR A 28 -6.479 -3.492 2.778 1.00 0.00 C ATOM 375 O TYR A 28 -7.044 -3.637 3.861 1.00 0.00 O ATOM 376 CB TYR A 28 -7.953 -3.508 0.757 1.00 0.00 C ATOM 377 CG TYR A 28 -8.098 -3.975 -0.674 1.00 0.00 C ATOM 378 CD1 TYR A 28 -8.920 -5.048 -0.996 1.00 0.00 C ATOM 379 CD2 TYR A 28 -7.413 -3.342 -1.705 1.00 0.00 C ATOM 380 CE1 TYR A 28 -9.054 -5.478 -2.302 1.00 0.00 C ATOM 381 CE2 TYR A 28 -7.543 -3.764 -3.014 1.00 0.00 C ATOM 382 CZ TYR A 28 -8.365 -4.833 -3.307 1.00 0.00 C ATOM 383 OH TYR A 28 -8.497 -5.257 -4.609 1.00 0.00 O ATOM 0 H TYR A 28 -8.217 -5.545 2.618 1.00 0.00 H new ATOM 0 HA TYR A 28 -6.038 -4.468 0.927 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -8.919 -3.589 1.256 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -7.680 -2.453 0.760 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -9.463 -5.554 -0.212 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -6.768 -2.506 -1.479 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -9.695 -6.315 -2.535 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -7.005 -3.260 -3.803 1.00 0.00 H new ATOM 0 HH TYR A 28 -7.946 -4.695 -5.193 1.00 0.00 H new ATOM 393 N ALA A 29 -5.472 -2.644 2.595 1.00 0.00 N ATOM 394 CA ALA A 29 -4.964 -1.816 3.681 1.00 0.00 C ATOM 395 C ALA A 29 -5.259 -0.341 3.430 1.00 0.00 C ATOM 396 O ALA A 29 -5.003 0.179 2.343 1.00 0.00 O ATOM 397 CB ALA A 29 -3.469 -2.034 3.857 1.00 0.00 C ATOM 0 H ALA A 29 -4.992 -2.513 1.705 1.00 0.00 H new ATOM 0 HA ALA A 29 -5.473 -2.111 4.598 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.104 -1.409 4.672 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -3.279 -3.082 4.090 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -2.952 -1.768 2.935 1.00 0.00 H new ATOM 403 N THR A 30 -5.800 0.330 4.442 1.00 0.00 N ATOM 404 CA THR A 30 -6.132 1.745 4.331 1.00 0.00 C ATOM 405 C THR A 30 -4.986 2.620 4.828 1.00 0.00 C ATOM 406 O THR A 30 -4.668 2.627 6.018 1.00 0.00 O ATOM 407 CB THR A 30 -7.406 2.088 5.126 1.00 0.00 C ATOM 408 OG1 THR A 30 -8.458 1.181 4.780 1.00 0.00 O ATOM 409 CG2 THR A 30 -7.849 3.516 4.849 1.00 0.00 C ATOM 0 H THR A 30 -6.018 -0.084 5.348 1.00 0.00 H new ATOM 0 HA THR A 30 -6.307 1.946 3.274 1.00 0.00 H new ATOM 0 HB THR A 30 -7.181 1.994 6.188 1.00 0.00 H new ATOM 0 HG1 THR A 30 -9.264 1.405 5.291 1.00 0.00 H new ATOM 0 HG21 THR A 30 -8.750 3.735 5.421 1.00 0.00 H new ATOM 0 HG22 THR A 30 -7.057 4.206 5.141 1.00 0.00 H new ATOM 0 HG23 THR A 30 -8.057 3.632 3.785 1.00 0.00 H new ATOM 417 N CYS A 31 -4.369 3.356 3.910 1.00 0.00 N ATOM 418 CA CYS A 31 -3.258 4.235 4.254 1.00 0.00 C ATOM 419 C CYS A 31 -3.695 5.295 5.262 1.00 0.00 C ATOM 420 O CYS A 31 -4.682 5.999 5.049 1.00 0.00 O ATOM 421 CB CYS A 31 -2.705 4.909 2.997 1.00 0.00 C ATOM 422 SG CYS A 31 -1.067 5.674 3.223 1.00 0.00 S ATOM 0 H CYS A 31 -4.620 3.361 2.921 1.00 0.00 H new ATOM 0 HA CYS A 31 -2.474 3.628 4.707 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -2.642 4.169 2.199 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.409 5.673 2.668 1.00 0.00 H new ATOM 0 HG CYS A 31 -0.146 4.761 3.135 1.00 0.00 H new ATOM 427 N ARG A 32 -2.952 5.401 6.359 1.00 0.00 N ATOM 428 CA ARG A 32 -3.263 6.374 7.400 1.00 0.00 C ATOM 429 C ARG A 32 -2.609 7.719 7.100 1.00 0.00 C ATOM 430 O ARG A 32 -2.792 8.689 7.837 1.00 0.00 O ATOM 431 CB ARG A 32 -2.795 5.860 8.763 1.00 0.00 C ATOM 432 CG ARG A 32 -3.466 4.565 9.189 1.00 0.00 C ATOM 433 CD ARG A 32 -2.967 4.100 10.549 1.00 0.00 C ATOM 434 NE ARG A 32 -3.573 4.856 11.641 1.00 0.00 N ATOM 435 CZ ARG A 32 -3.648 4.411 12.890 1.00 0.00 C ATOM 436 NH1 ARG A 32 -3.158 3.219 13.203 1.00 0.00 N ATOM 437 NH2 ARG A 32 -4.214 5.158 13.830 1.00 0.00 N ATOM 0 H ARG A 32 -2.131 4.826 6.550 1.00 0.00 H new ATOM 0 HA ARG A 32 -4.344 6.512 7.422 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -1.716 5.708 8.733 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -2.988 6.624 9.516 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -4.546 4.709 9.226 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -3.273 3.792 8.445 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -3.190 3.040 10.674 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -1.883 4.205 10.593 1.00 0.00 H new ATOM 0 HE ARG A 32 -3.960 5.777 11.433 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -2.722 2.642 12.484 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -3.217 2.879 14.163 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -4.592 6.075 13.593 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -4.271 4.815 14.789 1.00 0.00 H new ATOM 451 N LEU A 33 -1.846 7.771 6.014 1.00 0.00 N ATOM 452 CA LEU A 33 -1.164 8.998 5.615 1.00 0.00 C ATOM 453 C LEU A 33 -2.050 9.841 4.703 1.00 0.00 C ATOM 454 O LEU A 33 -2.249 11.032 4.943 1.00 0.00 O ATOM 455 CB LEU A 33 0.150 8.667 4.905 1.00 0.00 C ATOM 456 CG LEU A 33 1.330 8.309 5.810 1.00 0.00 C ATOM 457 CD1 LEU A 33 2.522 7.862 4.979 1.00 0.00 C ATOM 458 CD2 LEU A 33 1.704 9.493 6.690 1.00 0.00 C ATOM 0 H LEU A 33 -1.684 6.978 5.394 1.00 0.00 H new ATOM 0 HA LEU A 33 -0.948 9.574 6.515 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.027 7.833 4.226 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.434 9.522 4.292 1.00 0.00 H new ATOM 0 HG LEU A 33 1.032 7.482 6.455 1.00 0.00 H new ATOM 0 HD11 LEU A 33 3.352 7.611 5.639 1.00 0.00 H new ATOM 0 HD12 LEU A 33 2.248 6.986 4.392 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.822 8.668 4.309 1.00 0.00 H new ATOM 0 HD21 LEU A 33 2.545 9.221 7.328 1.00 0.00 H new ATOM 0 HD22 LEU A 33 1.983 10.339 6.062 1.00 0.00 H new ATOM 0 HD23 LEU A 33 0.852 9.768 7.311 1.00 0.00 H new ATOM 470 N CYS A 34 -2.580 9.215 3.658 1.00 0.00 N ATOM 471 CA CYS A 34 -3.446 9.906 2.711 1.00 0.00 C ATOM 472 C CYS A 34 -4.877 9.385 2.801 1.00 0.00 C ATOM 473 O CYS A 34 -5.834 10.157 2.760 1.00 0.00 O ATOM 474 CB CYS A 34 -2.918 9.734 1.285 1.00 0.00 C ATOM 475 SG CYS A 34 -2.839 8.002 0.726 1.00 0.00 S ATOM 0 H CYS A 34 -2.425 8.230 3.446 1.00 0.00 H new ATOM 0 HA CYS A 34 -3.447 10.966 2.966 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -3.555 10.296 0.603 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.921 10.171 1.223 1.00 0.00 H new ATOM 0 HG CYS A 34 -2.246 7.281 1.630 1.00 0.00 H new ATOM 480 N GLY A 35 -5.015 8.068 2.925 1.00 0.00 N ATOM 481 CA GLY A 35 -6.331 7.465 3.019 1.00 0.00 C ATOM 482 C GLY A 35 -6.699 6.679 1.777 1.00 0.00 C ATOM 483 O GLY A 35 -7.873 6.584 1.419 1.00 0.00 O ATOM 0 H GLY A 35 -4.238 7.408 2.962 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -6.364 6.805 3.886 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -7.074 8.245 3.185 1.00 0.00 H new ATOM 487 N ARG A 36 -5.694 6.113 1.117 1.00 0.00 N ATOM 488 CA ARG A 36 -5.917 5.333 -0.095 1.00 0.00 C ATOM 489 C ARG A 36 -5.805 3.839 0.193 1.00 0.00 C ATOM 490 O ARG A 36 -5.007 3.417 1.029 1.00 0.00 O ATOM 491 CB ARG A 36 -4.912 5.733 -1.177 1.00 0.00 C ATOM 492 CG ARG A 36 -5.311 6.981 -1.947 1.00 0.00 C ATOM 493 CD ARG A 36 -4.563 7.083 -3.267 1.00 0.00 C ATOM 494 NE ARG A 36 -4.536 8.452 -3.776 1.00 0.00 N ATOM 495 CZ ARG A 36 -4.084 8.779 -4.982 1.00 0.00 C ATOM 496 NH1 ARG A 36 -3.625 7.841 -5.798 1.00 0.00 N ATOM 497 NH2 ARG A 36 -4.093 10.047 -5.373 1.00 0.00 N ATOM 0 H ARG A 36 -4.717 6.180 1.401 1.00 0.00 H new ATOM 0 HA ARG A 36 -6.925 5.542 -0.452 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -3.939 5.897 -0.714 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -4.796 4.906 -1.877 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -6.384 6.966 -2.136 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -5.106 7.864 -1.342 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -3.542 6.726 -3.134 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -5.035 6.432 -4.003 1.00 0.00 H new ATOM 0 HE ARG A 36 -4.883 9.198 -3.173 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -3.618 6.865 -5.501 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -3.279 8.095 -6.723 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -4.447 10.771 -4.748 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -3.746 10.298 -6.299 1.00 0.00 H new ATOM 511 N GLN A 37 -6.609 3.045 -0.507 1.00 0.00 N ATOM 512 CA GLN A 37 -6.600 1.598 -0.325 1.00 0.00 C ATOM 513 C GLN A 37 -5.450 0.960 -1.097 1.00 0.00 C ATOM 514 O GLN A 37 -5.313 1.159 -2.305 1.00 0.00 O ATOM 515 CB GLN A 37 -7.931 0.998 -0.780 1.00 0.00 C ATOM 516 CG GLN A 37 -9.120 1.452 0.052 1.00 0.00 C ATOM 517 CD GLN A 37 -10.345 0.583 -0.157 1.00 0.00 C ATOM 518 OE1 GLN A 37 -10.906 0.535 -1.252 1.00 0.00 O ATOM 519 NE2 GLN A 37 -10.766 -0.109 0.894 1.00 0.00 N ATOM 0 H GLN A 37 -7.274 3.379 -1.205 1.00 0.00 H new ATOM 0 HA GLN A 37 -6.460 1.391 0.736 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -8.104 1.267 -1.822 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -7.863 -0.089 -0.738 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -8.846 1.440 1.107 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -9.364 2.484 -0.202 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -10.270 -0.039 1.783 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -11.585 -0.711 0.813 1.00 0.00 H new ATOM 528 N VAL A 38 -4.625 0.192 -0.393 1.00 0.00 N ATOM 529 CA VAL A 38 -3.487 -0.476 -1.012 1.00 0.00 C ATOM 530 C VAL A 38 -3.466 -1.961 -0.666 1.00 0.00 C ATOM 531 O VAL A 38 -3.395 -2.335 0.504 1.00 0.00 O ATOM 532 CB VAL A 38 -2.155 0.161 -0.573 1.00 0.00 C ATOM 533 CG1 VAL A 38 -0.987 -0.486 -1.303 1.00 0.00 C ATOM 534 CG2 VAL A 38 -2.178 1.663 -0.813 1.00 0.00 C ATOM 0 H VAL A 38 -4.724 0.017 0.607 1.00 0.00 H new ATOM 0 HA VAL A 38 -3.599 -0.359 -2.090 1.00 0.00 H new ATOM 0 HB VAL A 38 -2.025 -0.011 0.495 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -0.055 -0.023 -0.980 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -0.961 -1.552 -1.075 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -1.108 -0.347 -2.377 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -1.229 2.097 -0.497 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -2.331 1.860 -1.874 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -2.990 2.111 -0.240 1.00 0.00 H new ATOM 544 N SER A 39 -3.528 -2.803 -1.692 1.00 0.00 N ATOM 545 CA SER A 39 -3.519 -4.248 -1.497 1.00 0.00 C ATOM 546 C SER A 39 -2.096 -4.795 -1.545 1.00 0.00 C ATOM 547 O SER A 39 -1.255 -4.302 -2.298 1.00 0.00 O ATOM 548 CB SER A 39 -4.377 -4.933 -2.563 1.00 0.00 C ATOM 549 OG SER A 39 -3.930 -4.604 -3.866 1.00 0.00 O ATOM 0 H SER A 39 -3.585 -2.510 -2.667 1.00 0.00 H new ATOM 0 HA SER A 39 -3.937 -4.459 -0.513 1.00 0.00 H new ATOM 0 HB2 SER A 39 -4.340 -6.014 -2.425 1.00 0.00 H new ATOM 0 HB3 SER A 39 -5.418 -4.632 -2.445 1.00 0.00 H new ATOM 0 HG SER A 39 -4.493 -5.055 -4.529 1.00 0.00 H new ATOM 555 N ARG A 40 -1.833 -5.816 -0.736 1.00 0.00 N ATOM 556 CA ARG A 40 -0.512 -6.430 -0.685 1.00 0.00 C ATOM 557 C ARG A 40 -0.299 -7.362 -1.874 1.00 0.00 C ATOM 558 O ARG A 40 0.472 -7.058 -2.784 1.00 0.00 O ATOM 559 CB ARG A 40 -0.336 -7.205 0.622 1.00 0.00 C ATOM 560 CG ARG A 40 -0.388 -6.328 1.862 1.00 0.00 C ATOM 561 CD ARG A 40 -0.554 -7.158 3.125 1.00 0.00 C ATOM 562 NE ARG A 40 0.683 -7.838 3.499 1.00 0.00 N ATOM 563 CZ ARG A 40 1.644 -7.271 4.220 1.00 0.00 C ATOM 564 NH1 ARG A 40 1.512 -6.021 4.641 1.00 0.00 N ATOM 565 NH2 ARG A 40 2.741 -7.956 4.520 1.00 0.00 N ATOM 0 H ARG A 40 -2.518 -6.235 -0.107 1.00 0.00 H new ATOM 0 HA ARG A 40 0.232 -5.635 -0.731 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.115 -7.965 0.692 1.00 0.00 H new ATOM 0 HB3 ARG A 40 0.619 -7.729 0.598 1.00 0.00 H new ATOM 0 HG2 ARG A 40 0.526 -5.738 1.930 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -1.216 -5.624 1.777 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -0.875 -6.513 3.943 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -1.342 -7.896 2.973 1.00 0.00 H new ATOM 0 HE ARG A 40 0.816 -8.801 3.190 1.00 0.00 H new ATOM 0 HH11 ARG A 40 0.671 -5.492 4.412 1.00 0.00 H new ATOM 0 HH12 ARG A 40 2.252 -5.588 5.194 1.00 0.00 H new ATOM 0 HH21 ARG A 40 2.846 -8.918 4.197 1.00 0.00 H new ATOM 0 HH22 ARG A 40 3.479 -7.521 5.074 1.00 0.00 H new ATOM 579 N GLY A 41 -0.987 -8.499 -1.859 1.00 0.00 N ATOM 580 CA GLY A 41 -0.858 -9.459 -2.941 1.00 0.00 C ATOM 581 C GLY A 41 -0.389 -10.817 -2.458 1.00 0.00 C ATOM 582 O GLY A 41 -0.287 -11.072 -1.258 1.00 0.00 O ATOM 0 H GLY A 41 -1.631 -8.773 -1.117 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -1.819 -9.567 -3.443 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -0.154 -9.077 -3.680 1.00 0.00 H new ATOM 586 N PRO A 42 -0.095 -11.717 -3.408 1.00 0.00 N ATOM 587 CA PRO A 42 0.369 -13.072 -3.097 1.00 0.00 C ATOM 588 C PRO A 42 1.778 -13.083 -2.514 1.00 0.00 C ATOM 589 O PRO A 42 2.491 -12.082 -2.570 1.00 0.00 O ATOM 590 CB PRO A 42 0.348 -13.775 -4.457 1.00 0.00 C ATOM 591 CG PRO A 42 0.497 -12.677 -5.453 1.00 0.00 C ATOM 592 CD PRO A 42 -0.194 -11.482 -4.858 1.00 0.00 C ATOM 0 HA PRO A 42 -0.254 -13.553 -2.343 1.00 0.00 H new ATOM 0 HB2 PRO A 42 1.159 -14.499 -4.541 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -0.583 -14.321 -4.606 1.00 0.00 H new ATOM 0 HG2 PRO A 42 1.549 -12.464 -5.645 1.00 0.00 H new ATOM 0 HG3 PRO A 42 0.048 -12.952 -6.407 1.00 0.00 H new ATOM 0 HD2 PRO A 42 0.293 -10.551 -5.148 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -1.232 -11.414 -5.184 1.00 0.00 H new ATOM 600 N GLY A 43 2.174 -14.222 -1.954 1.00 0.00 N ATOM 601 CA GLY A 43 3.497 -14.341 -1.369 1.00 0.00 C ATOM 602 C GLY A 43 3.956 -13.056 -0.708 1.00 0.00 C ATOM 603 O GLY A 43 4.768 -12.318 -1.266 1.00 0.00 O ATOM 0 H GLY A 43 1.602 -15.065 -1.895 1.00 0.00 H new ATOM 0 HA2 GLY A 43 3.494 -15.144 -0.632 1.00 0.00 H new ATOM 0 HA3 GLY A 43 4.210 -14.622 -2.144 1.00 0.00 H new ATOM 607 N VAL A 44 3.434 -12.787 0.484 1.00 0.00 N ATOM 608 CA VAL A 44 3.794 -11.582 1.222 1.00 0.00 C ATOM 609 C VAL A 44 4.774 -11.898 2.346 1.00 0.00 C ATOM 610 O VAL A 44 5.126 -13.056 2.569 1.00 0.00 O ATOM 611 CB VAL A 44 2.551 -10.895 1.818 1.00 0.00 C ATOM 612 CG1 VAL A 44 1.371 -11.006 0.864 1.00 0.00 C ATOM 613 CG2 VAL A 44 2.209 -11.496 3.173 1.00 0.00 C ATOM 0 H VAL A 44 2.760 -13.387 0.960 1.00 0.00 H new ATOM 0 HA VAL A 44 4.267 -10.905 0.510 1.00 0.00 H new ATOM 0 HB VAL A 44 2.775 -9.838 1.961 1.00 0.00 H new ATOM 0 HG11 VAL A 44 0.502 -10.515 1.302 1.00 0.00 H new ATOM 0 HG12 VAL A 44 1.621 -10.525 -0.082 1.00 0.00 H new ATOM 0 HG13 VAL A 44 1.143 -12.057 0.688 1.00 0.00 H new ATOM 0 HG21 VAL A 44 1.328 -10.999 3.580 1.00 0.00 H new ATOM 0 HG22 VAL A 44 2.004 -12.560 3.058 1.00 0.00 H new ATOM 0 HG23 VAL A 44 3.049 -11.360 3.854 1.00 0.00 H new ATOM 623 N ASN A 45 5.211 -10.861 3.052 1.00 0.00 N ATOM 624 CA ASN A 45 6.151 -11.028 4.154 1.00 0.00 C ATOM 625 C ASN A 45 7.499 -11.532 3.648 1.00 0.00 C ATOM 626 O ASN A 45 8.101 -12.430 4.238 1.00 0.00 O ATOM 627 CB ASN A 45 5.587 -12.002 5.191 1.00 0.00 C ATOM 628 CG ASN A 45 6.091 -11.713 6.591 1.00 0.00 C ATOM 629 OD1 ASN A 45 7.236 -11.299 6.777 1.00 0.00 O ATOM 630 ND2 ASN A 45 5.237 -11.931 7.584 1.00 0.00 N ATOM 0 H ASN A 45 4.929 -9.896 2.881 1.00 0.00 H new ATOM 0 HA ASN A 45 6.299 -10.055 4.622 1.00 0.00 H new ATOM 0 HB2 ASN A 45 4.498 -11.948 5.182 1.00 0.00 H new ATOM 0 HB3 ASN A 45 5.858 -13.021 4.914 1.00 0.00 H new ATOM 0 HD21 ASN A 45 5.520 -11.755 8.548 1.00 0.00 H new ATOM 0 HD22 ASN A 45 4.298 -12.274 7.383 1.00 0.00 H new ATOM 637 N VAL A 46 7.969 -10.948 2.550 1.00 0.00 N ATOM 638 CA VAL A 46 9.247 -11.336 1.964 1.00 0.00 C ATOM 639 C VAL A 46 10.213 -10.158 1.923 1.00 0.00 C ATOM 640 O VAL A 46 11.079 -10.081 1.053 1.00 0.00 O ATOM 641 CB VAL A 46 9.065 -11.887 0.538 1.00 0.00 C ATOM 642 CG1 VAL A 46 8.634 -10.780 -0.412 1.00 0.00 C ATOM 643 CG2 VAL A 46 10.349 -12.546 0.054 1.00 0.00 C ATOM 0 H VAL A 46 7.484 -10.204 2.048 1.00 0.00 H new ATOM 0 HA VAL A 46 9.662 -12.119 2.598 1.00 0.00 H new ATOM 0 HB VAL A 46 8.280 -12.643 0.557 1.00 0.00 H new ATOM 0 HG11 VAL A 46 8.511 -11.189 -1.415 1.00 0.00 H new ATOM 0 HG12 VAL A 46 7.688 -10.358 -0.073 1.00 0.00 H new ATOM 0 HG13 VAL A 46 9.394 -9.999 -0.430 1.00 0.00 H new ATOM 0 HG21 VAL A 46 10.203 -12.930 -0.956 1.00 0.00 H new ATOM 0 HG22 VAL A 46 11.155 -11.813 0.050 1.00 0.00 H new ATOM 0 HG23 VAL A 46 10.610 -13.368 0.721 1.00 0.00 H new ATOM 653 N GLY A 47 10.058 -9.239 2.872 1.00 0.00 N ATOM 654 CA GLY A 47 10.924 -8.076 2.927 1.00 0.00 C ATOM 655 C GLY A 47 10.158 -6.775 2.790 1.00 0.00 C ATOM 656 O GLY A 47 9.322 -6.446 3.632 1.00 0.00 O ATOM 0 H GLY A 47 9.348 -9.280 3.603 1.00 0.00 H new ATOM 0 HA2 GLY A 47 11.468 -8.076 3.872 1.00 0.00 H new ATOM 0 HA3 GLY A 47 11.667 -8.142 2.132 1.00 0.00 H new ATOM 660 N THR A 48 10.443 -6.031 1.725 1.00 0.00 N ATOM 661 CA THR A 48 9.777 -4.758 1.482 1.00 0.00 C ATOM 662 C THR A 48 8.262 -4.926 1.459 1.00 0.00 C ATOM 663 O THR A 48 7.686 -5.327 0.446 1.00 0.00 O ATOM 664 CB THR A 48 10.233 -4.131 0.151 1.00 0.00 C ATOM 665 OG1 THR A 48 11.663 -4.087 0.096 1.00 0.00 O ATOM 666 CG2 THR A 48 9.671 -2.726 -0.005 1.00 0.00 C ATOM 0 H THR A 48 11.131 -6.289 1.017 1.00 0.00 H new ATOM 0 HA THR A 48 10.054 -4.095 2.301 1.00 0.00 H new ATOM 0 HB THR A 48 9.857 -4.748 -0.665 1.00 0.00 H new ATOM 0 HG1 THR A 48 11.946 -3.689 -0.754 1.00 0.00 H new ATOM 0 HG21 THR A 48 10.006 -2.303 -0.952 1.00 0.00 H new ATOM 0 HG22 THR A 48 8.582 -2.766 0.009 1.00 0.00 H new ATOM 0 HG23 THR A 48 10.022 -2.101 0.816 1.00 0.00 H new ATOM 674 N THR A 49 7.619 -4.616 2.580 1.00 0.00 N ATOM 675 CA THR A 49 6.171 -4.733 2.688 1.00 0.00 C ATOM 676 C THR A 49 5.470 -3.843 1.669 1.00 0.00 C ATOM 677 O THR A 49 5.741 -2.645 1.586 1.00 0.00 O ATOM 678 CB THR A 49 5.681 -4.361 4.101 1.00 0.00 C ATOM 679 OG1 THR A 49 6.594 -4.861 5.084 1.00 0.00 O ATOM 680 CG2 THR A 49 4.292 -4.926 4.358 1.00 0.00 C ATOM 0 H THR A 49 8.079 -4.282 3.427 1.00 0.00 H new ATOM 0 HA THR A 49 5.922 -5.775 2.488 1.00 0.00 H new ATOM 0 HB THR A 49 5.633 -3.274 4.170 1.00 0.00 H new ATOM 0 HG1 THR A 49 6.276 -4.619 5.979 1.00 0.00 H new ATOM 0 HG21 THR A 49 3.967 -4.651 5.361 1.00 0.00 H new ATOM 0 HG22 THR A 49 3.593 -4.521 3.626 1.00 0.00 H new ATOM 0 HG23 THR A 49 4.319 -6.012 4.271 1.00 0.00 H new ATOM 688 N ALA A 50 4.566 -4.435 0.895 1.00 0.00 N ATOM 689 CA ALA A 50 3.824 -3.694 -0.118 1.00 0.00 C ATOM 690 C ALA A 50 3.520 -2.276 0.353 1.00 0.00 C ATOM 691 O ALA A 50 3.464 -1.343 -0.450 1.00 0.00 O ATOM 692 CB ALA A 50 2.536 -4.424 -0.467 1.00 0.00 C ATOM 0 H ALA A 50 4.330 -5.426 0.950 1.00 0.00 H new ATOM 0 HA ALA A 50 4.444 -3.627 -1.012 1.00 0.00 H new ATOM 0 HB1 ALA A 50 1.992 -3.860 -1.224 1.00 0.00 H new ATOM 0 HB2 ALA A 50 2.773 -5.415 -0.853 1.00 0.00 H new ATOM 0 HB3 ALA A 50 1.919 -4.521 0.426 1.00 0.00 H new ATOM 698 N LEU A 51 3.323 -2.120 1.657 1.00 0.00 N ATOM 699 CA LEU A 51 3.023 -0.814 2.235 1.00 0.00 C ATOM 700 C LEU A 51 4.156 0.172 1.969 1.00 0.00 C ATOM 701 O LEU A 51 3.937 1.251 1.419 1.00 0.00 O ATOM 702 CB LEU A 51 2.786 -0.943 3.741 1.00 0.00 C ATOM 703 CG LEU A 51 1.793 -2.022 4.174 1.00 0.00 C ATOM 704 CD1 LEU A 51 1.853 -2.230 5.679 1.00 0.00 C ATOM 705 CD2 LEU A 51 0.381 -1.651 3.741 1.00 0.00 C ATOM 0 H LEU A 51 3.365 -2.881 2.335 1.00 0.00 H new ATOM 0 HA LEU A 51 2.117 -0.434 1.763 1.00 0.00 H new ATOM 0 HB2 LEU A 51 3.743 -1.143 4.223 1.00 0.00 H new ATOM 0 HB3 LEU A 51 2.435 0.018 4.117 1.00 0.00 H new ATOM 0 HG LEU A 51 2.068 -2.958 3.688 1.00 0.00 H new ATOM 0 HD11 LEU A 51 1.139 -3.001 5.968 1.00 0.00 H new ATOM 0 HD12 LEU A 51 2.858 -2.540 5.964 1.00 0.00 H new ATOM 0 HD13 LEU A 51 1.604 -1.297 6.185 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -0.313 -2.430 4.057 1.00 0.00 H new ATOM 0 HD22 LEU A 51 0.097 -0.704 4.199 1.00 0.00 H new ATOM 0 HD23 LEU A 51 0.347 -1.553 2.656 1.00 0.00 H new ATOM 717 N TRP A 52 5.367 -0.207 2.362 1.00 0.00 N ATOM 718 CA TRP A 52 6.535 0.643 2.164 1.00 0.00 C ATOM 719 C TRP A 52 6.567 1.203 0.747 1.00 0.00 C ATOM 720 O TRP A 52 6.644 2.416 0.549 1.00 0.00 O ATOM 721 CB TRP A 52 7.817 -0.143 2.444 1.00 0.00 C ATOM 722 CG TRP A 52 8.063 -0.380 3.903 1.00 0.00 C ATOM 723 CD1 TRP A 52 7.854 -1.540 4.592 1.00 0.00 C ATOM 724 CD2 TRP A 52 8.562 0.569 4.853 1.00 0.00 C ATOM 725 NE1 TRP A 52 8.193 -1.370 5.913 1.00 0.00 N ATOM 726 CE2 TRP A 52 8.630 -0.086 6.098 1.00 0.00 C ATOM 727 CE3 TRP A 52 8.959 1.906 4.772 1.00 0.00 C ATOM 728 CZ2 TRP A 52 9.079 0.554 7.251 1.00 0.00 C ATOM 729 CZ3 TRP A 52 9.403 2.539 5.917 1.00 0.00 C ATOM 730 CH2 TRP A 52 9.461 1.863 7.143 1.00 0.00 C ATOM 0 H TRP A 52 5.565 -1.097 2.819 1.00 0.00 H new ATOM 0 HA TRP A 52 6.469 1.477 2.863 1.00 0.00 H new ATOM 0 HB2 TRP A 52 7.765 -1.103 1.931 1.00 0.00 H new ATOM 0 HB3 TRP A 52 8.665 0.397 2.023 1.00 0.00 H new ATOM 0 HD1 TRP A 52 7.478 -2.456 4.162 1.00 0.00 H new ATOM 0 HE1 TRP A 52 8.129 -2.085 6.638 1.00 0.00 H new ATOM 0 HE3 TRP A 52 8.920 2.435 3.831 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 9.124 0.035 8.197 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 9.711 3.573 5.866 1.00 0.00 H new ATOM 0 HH2 TRP A 52 9.814 2.386 8.020 1.00 0.00 H new ATOM 741 N LYS A 53 6.507 0.313 -0.238 1.00 0.00 N ATOM 742 CA LYS A 53 6.528 0.719 -1.639 1.00 0.00 C ATOM 743 C LYS A 53 5.680 1.968 -1.856 1.00 0.00 C ATOM 744 O LYS A 53 6.094 2.899 -2.547 1.00 0.00 O ATOM 745 CB LYS A 53 6.017 -0.418 -2.527 1.00 0.00 C ATOM 746 CG LYS A 53 6.954 -1.612 -2.585 1.00 0.00 C ATOM 747 CD LYS A 53 6.242 -2.855 -3.090 1.00 0.00 C ATOM 748 CE LYS A 53 6.304 -2.956 -4.607 1.00 0.00 C ATOM 749 NZ LYS A 53 5.880 -4.299 -5.092 1.00 0.00 N ATOM 0 H LYS A 53 6.443 -0.695 -0.092 1.00 0.00 H new ATOM 0 HA LYS A 53 7.558 0.949 -1.910 1.00 0.00 H new ATOM 0 HB2 LYS A 53 5.045 -0.747 -2.159 1.00 0.00 H new ATOM 0 HB3 LYS A 53 5.863 -0.038 -3.537 1.00 0.00 H new ATOM 0 HG2 LYS A 53 7.796 -1.383 -3.238 1.00 0.00 H new ATOM 0 HG3 LYS A 53 7.363 -1.803 -1.593 1.00 0.00 H new ATOM 0 HD2 LYS A 53 6.696 -3.741 -2.647 1.00 0.00 H new ATOM 0 HD3 LYS A 53 5.201 -2.835 -2.768 1.00 0.00 H new ATOM 0 HE2 LYS A 53 5.664 -2.192 -5.048 1.00 0.00 H new ATOM 0 HE3 LYS A 53 7.321 -2.753 -4.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 5.936 -4.327 -6.130 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 6.506 -5.026 -4.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 4.901 -4.483 -4.793 1.00 0.00 H new ATOM 763 N HIS A 54 4.491 1.982 -1.260 1.00 0.00 N ATOM 764 CA HIS A 54 3.586 3.119 -1.387 1.00 0.00 C ATOM 765 C HIS A 54 4.137 4.337 -0.652 1.00 0.00 C ATOM 766 O HIS A 54 4.121 5.451 -1.177 1.00 0.00 O ATOM 767 CB HIS A 54 2.204 2.760 -0.840 1.00 0.00 C ATOM 768 CG HIS A 54 1.212 3.878 -0.938 1.00 0.00 C ATOM 769 ND1 HIS A 54 0.652 4.284 -2.131 1.00 0.00 N ATOM 770 CD2 HIS A 54 0.680 4.676 0.016 1.00 0.00 C ATOM 771 CE1 HIS A 54 -0.181 5.284 -1.906 1.00 0.00 C ATOM 772 NE2 HIS A 54 -0.183 5.542 -0.610 1.00 0.00 N ATOM 0 H HIS A 54 4.133 1.220 -0.685 1.00 0.00 H new ATOM 0 HA HIS A 54 3.497 3.365 -2.445 1.00 0.00 H new ATOM 0 HB2 HIS A 54 1.820 1.896 -1.383 1.00 0.00 H new ATOM 0 HB3 HIS A 54 2.302 2.462 0.204 1.00 0.00 H new ATOM 0 HD2 HIS A 54 0.894 4.639 1.074 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -0.762 5.803 -2.654 1.00 0.00 H new ATOM 0 HE2 HIS A 54 -0.735 6.266 -0.150 1.00 0.00 H new ATOM 780 N LEU A 55 4.623 4.118 0.564 1.00 0.00 N ATOM 781 CA LEU A 55 5.178 5.198 1.372 1.00 0.00 C ATOM 782 C LEU A 55 6.332 5.883 0.646 1.00 0.00 C ATOM 783 O LEU A 55 6.457 7.108 0.672 1.00 0.00 O ATOM 784 CB LEU A 55 5.658 4.659 2.721 1.00 0.00 C ATOM 785 CG LEU A 55 4.601 3.964 3.580 1.00 0.00 C ATOM 786 CD1 LEU A 55 5.259 3.170 4.698 1.00 0.00 C ATOM 787 CD2 LEU A 55 3.624 4.982 4.150 1.00 0.00 C ATOM 0 H LEU A 55 4.644 3.202 1.013 1.00 0.00 H new ATOM 0 HA LEU A 55 4.391 5.933 1.541 1.00 0.00 H new ATOM 0 HB2 LEU A 55 6.471 3.955 2.540 1.00 0.00 H new ATOM 0 HB3 LEU A 55 6.075 5.488 3.293 1.00 0.00 H new ATOM 0 HG LEU A 55 4.046 3.271 2.948 1.00 0.00 H new ATOM 0 HD11 LEU A 55 4.491 2.682 5.299 1.00 0.00 H new ATOM 0 HD12 LEU A 55 5.918 2.415 4.269 1.00 0.00 H new ATOM 0 HD13 LEU A 55 5.840 3.843 5.329 1.00 0.00 H new ATOM 0 HD21 LEU A 55 2.879 4.470 4.759 1.00 0.00 H new ATOM 0 HD22 LEU A 55 4.165 5.700 4.767 1.00 0.00 H new ATOM 0 HD23 LEU A 55 3.127 5.506 3.334 1.00 0.00 H new ATOM 799 N LYS A 56 7.172 5.085 -0.003 1.00 0.00 N ATOM 800 CA LYS A 56 8.314 5.613 -0.740 1.00 0.00 C ATOM 801 C LYS A 56 7.905 6.039 -2.146 1.00 0.00 C ATOM 802 O LYS A 56 8.686 6.655 -2.871 1.00 0.00 O ATOM 803 CB LYS A 56 9.426 4.564 -0.818 1.00 0.00 C ATOM 804 CG LYS A 56 9.804 3.978 0.532 1.00 0.00 C ATOM 805 CD LYS A 56 10.271 2.538 0.402 1.00 0.00 C ATOM 806 CE LYS A 56 10.948 2.055 1.676 1.00 0.00 C ATOM 807 NZ LYS A 56 11.883 0.926 1.414 1.00 0.00 N ATOM 0 H LYS A 56 7.084 4.069 -0.034 1.00 0.00 H new ATOM 0 HA LYS A 56 8.684 6.489 -0.207 1.00 0.00 H new ATOM 0 HB2 LYS A 56 9.108 3.758 -1.479 1.00 0.00 H new ATOM 0 HB3 LYS A 56 10.309 5.016 -1.269 1.00 0.00 H new ATOM 0 HG2 LYS A 56 10.594 4.579 0.982 1.00 0.00 H new ATOM 0 HG3 LYS A 56 8.946 4.024 1.203 1.00 0.00 H new ATOM 0 HD2 LYS A 56 9.419 1.897 0.176 1.00 0.00 H new ATOM 0 HD3 LYS A 56 10.965 2.453 -0.435 1.00 0.00 H new ATOM 0 HE2 LYS A 56 11.494 2.881 2.132 1.00 0.00 H new ATOM 0 HE3 LYS A 56 10.190 1.740 2.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 12.324 0.626 2.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 11.358 0.129 1.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 12.622 1.234 0.750 1.00 0.00 H new ATOM 821 N SER A 57 6.674 5.709 -2.525 1.00 0.00 N ATOM 822 CA SER A 57 6.162 6.056 -3.845 1.00 0.00 C ATOM 823 C SER A 57 5.642 7.490 -3.867 1.00 0.00 C ATOM 824 O SER A 57 5.918 8.248 -4.796 1.00 0.00 O ATOM 825 CB SER A 57 5.046 5.091 -4.252 1.00 0.00 C ATOM 826 OG SER A 57 4.535 5.414 -5.534 1.00 0.00 O ATOM 0 H SER A 57 6.013 5.202 -1.936 1.00 0.00 H new ATOM 0 HA SER A 57 6.982 5.974 -4.558 1.00 0.00 H new ATOM 0 HB2 SER A 57 5.427 4.070 -4.256 1.00 0.00 H new ATOM 0 HB3 SER A 57 4.242 5.129 -3.517 1.00 0.00 H new ATOM 0 HG SER A 57 3.825 4.782 -5.772 1.00 0.00 H new ATOM 832 N MET A 58 4.887 7.855 -2.835 1.00 0.00 N ATOM 833 CA MET A 58 4.329 9.199 -2.734 1.00 0.00 C ATOM 834 C MET A 58 4.766 9.872 -1.437 1.00 0.00 C ATOM 835 O MET A 58 5.047 11.071 -1.413 1.00 0.00 O ATOM 836 CB MET A 58 2.802 9.146 -2.806 1.00 0.00 C ATOM 837 CG MET A 58 2.161 8.449 -1.617 1.00 0.00 C ATOM 838 SD MET A 58 0.397 8.795 -1.478 1.00 0.00 S ATOM 839 CE MET A 58 -0.119 8.618 -3.184 1.00 0.00 C ATOM 0 H MET A 58 4.648 7.239 -2.058 1.00 0.00 H new ATOM 0 HA MET A 58 4.705 9.786 -3.572 1.00 0.00 H new ATOM 0 HB2 MET A 58 2.414 10.162 -2.873 1.00 0.00 H new ATOM 0 HB3 MET A 58 2.507 8.631 -3.721 1.00 0.00 H new ATOM 0 HG2 MET A 58 2.310 7.373 -1.708 1.00 0.00 H new ATOM 0 HG3 MET A 58 2.662 8.764 -0.702 1.00 0.00 H new ATOM 0 HE1 MET A 58 -1.200 8.483 -3.225 1.00 0.00 H new ATOM 0 HE2 MET A 58 0.157 9.513 -3.742 1.00 0.00 H new ATOM 0 HE3 MET A 58 0.372 7.750 -3.624 1.00 0.00 H new ATOM 849 N HIS A 59 4.820 9.095 -0.360 1.00 0.00 N ATOM 850 CA HIS A 59 5.223 9.617 0.941 1.00 0.00 C ATOM 851 C HIS A 59 6.739 9.569 1.100 1.00 0.00 C ATOM 852 O HIS A 59 7.257 9.578 2.217 1.00 0.00 O ATOM 853 CB HIS A 59 4.555 8.821 2.063 1.00 0.00 C ATOM 854 CG HIS A 59 3.060 8.796 1.971 1.00 0.00 C ATOM 855 ND1 HIS A 59 2.274 9.908 2.191 1.00 0.00 N ATOM 856 CD2 HIS A 59 2.208 7.786 1.681 1.00 0.00 C ATOM 857 CE1 HIS A 59 1.003 9.581 2.041 1.00 0.00 C ATOM 858 NE2 HIS A 59 0.935 8.299 1.731 1.00 0.00 N ATOM 0 H HIS A 59 4.590 8.101 -0.362 1.00 0.00 H new ATOM 0 HA HIS A 59 4.902 10.657 1.003 1.00 0.00 H new ATOM 0 HB2 HIS A 59 4.929 7.797 2.044 1.00 0.00 H new ATOM 0 HB3 HIS A 59 4.845 9.248 3.023 1.00 0.00 H new ATOM 0 HD2 HIS A 59 2.479 6.766 1.453 1.00 0.00 H new ATOM 0 HE1 HIS A 59 0.162 10.249 2.153 1.00 0.00 H new ATOM 0 HE2 HIS A 59 0.077 7.775 1.557 1.00 0.00 H new ATOM 866 N ARG A 60 7.446 9.517 -0.025 1.00 0.00 N ATOM 867 CA ARG A 60 8.903 9.465 -0.010 1.00 0.00 C ATOM 868 C ARG A 60 9.480 10.626 0.794 1.00 0.00 C ATOM 869 O ARG A 60 10.531 10.497 1.422 1.00 0.00 O ATOM 870 CB ARG A 60 9.450 9.497 -1.438 1.00 0.00 C ATOM 871 CG ARG A 60 10.958 9.676 -1.508 1.00 0.00 C ATOM 872 CD ARG A 60 11.397 10.178 -2.875 1.00 0.00 C ATOM 873 NE ARG A 60 10.840 11.494 -3.178 1.00 0.00 N ATOM 874 CZ ARG A 60 11.285 12.271 -4.159 1.00 0.00 C ATOM 875 NH1 ARG A 60 12.287 11.867 -4.928 1.00 0.00 N ATOM 876 NH2 ARG A 60 10.727 13.456 -4.374 1.00 0.00 N ATOM 0 H ARG A 60 7.033 9.510 -0.958 1.00 0.00 H new ATOM 0 HA ARG A 60 9.204 8.532 0.466 1.00 0.00 H new ATOM 0 HB2 ARG A 60 9.179 8.570 -1.943 1.00 0.00 H new ATOM 0 HB3 ARG A 60 8.970 10.309 -1.984 1.00 0.00 H new ATOM 0 HG2 ARG A 60 11.278 10.381 -0.741 1.00 0.00 H new ATOM 0 HG3 ARG A 60 11.448 8.727 -1.293 1.00 0.00 H new ATOM 0 HD2 ARG A 60 12.485 10.228 -2.911 1.00 0.00 H new ATOM 0 HD3 ARG A 60 11.085 9.467 -3.640 1.00 0.00 H new ATOM 0 HE ARG A 60 10.068 11.835 -2.605 1.00 0.00 H new ATOM 0 HH11 ARG A 60 12.719 10.957 -4.767 1.00 0.00 H new ATOM 0 HH12 ARG A 60 12.626 12.466 -5.680 1.00 0.00 H new ATOM 0 HH21 ARG A 60 9.956 13.771 -3.786 1.00 0.00 H new ATOM 0 HH22 ARG A 60 11.070 14.052 -5.128 1.00 0.00 H new ATOM 890 N GLU A 61 8.786 11.759 0.769 1.00 0.00 N ATOM 891 CA GLU A 61 9.230 12.943 1.495 1.00 0.00 C ATOM 892 C GLU A 61 9.041 12.763 2.998 1.00 0.00 C ATOM 893 O GLU A 61 9.910 13.124 3.791 1.00 0.00 O ATOM 894 CB GLU A 61 8.465 14.179 1.018 1.00 0.00 C ATOM 895 CG GLU A 61 9.004 14.768 -0.275 1.00 0.00 C ATOM 896 CD GLU A 61 8.634 16.228 -0.450 1.00 0.00 C ATOM 897 OE1 GLU A 61 7.462 16.578 -0.198 1.00 0.00 O ATOM 898 OE2 GLU A 61 9.517 17.021 -0.839 1.00 0.00 O ATOM 0 H GLU A 61 7.914 11.882 0.254 1.00 0.00 H new ATOM 0 HA GLU A 61 10.292 13.083 1.294 1.00 0.00 H new ATOM 0 HB2 GLU A 61 7.417 13.915 0.878 1.00 0.00 H new ATOM 0 HB3 GLU A 61 8.501 14.941 1.797 1.00 0.00 H new ATOM 0 HG2 GLU A 61 10.089 14.668 -0.291 1.00 0.00 H new ATOM 0 HG3 GLU A 61 8.619 14.196 -1.119 1.00 0.00 H new ATOM 905 N GLU A 62 7.898 12.203 3.382 1.00 0.00 N ATOM 906 CA GLU A 62 7.594 11.977 4.790 1.00 0.00 C ATOM 907 C GLU A 62 8.578 10.987 5.407 1.00 0.00 C ATOM 908 O GLU A 62 8.984 11.134 6.560 1.00 0.00 O ATOM 909 CB GLU A 62 6.164 11.457 4.949 1.00 0.00 C ATOM 910 CG GLU A 62 5.764 11.206 6.393 1.00 0.00 C ATOM 911 CD GLU A 62 4.304 11.521 6.658 1.00 0.00 C ATOM 912 OE1 GLU A 62 3.566 11.774 5.682 1.00 0.00 O ATOM 913 OE2 GLU A 62 3.900 11.515 7.839 1.00 0.00 O ATOM 0 H GLU A 62 7.168 11.898 2.738 1.00 0.00 H new ATOM 0 HA GLU A 62 7.687 12.929 5.312 1.00 0.00 H new ATOM 0 HB2 GLU A 62 5.474 12.177 4.510 1.00 0.00 H new ATOM 0 HB3 GLU A 62 6.059 10.530 4.385 1.00 0.00 H new ATOM 0 HG2 GLU A 62 5.958 10.163 6.644 1.00 0.00 H new ATOM 0 HG3 GLU A 62 6.388 11.813 7.049 1.00 0.00 H new ATOM 920 N LEU A 63 8.956 9.977 4.631 1.00 0.00 N ATOM 921 CA LEU A 63 9.892 8.960 5.100 1.00 0.00 C ATOM 922 C LEU A 63 11.282 9.554 5.306 1.00 0.00 C ATOM 923 O LEU A 63 11.837 9.491 6.402 1.00 0.00 O ATOM 924 CB LEU A 63 9.962 7.804 4.101 1.00 0.00 C ATOM 925 CG LEU A 63 8.637 7.110 3.784 1.00 0.00 C ATOM 926 CD1 LEU A 63 8.850 5.982 2.786 1.00 0.00 C ATOM 927 CD2 LEU A 63 7.993 6.583 5.058 1.00 0.00 C ATOM 0 H LEU A 63 8.629 9.840 3.675 1.00 0.00 H new ATOM 0 HA LEU A 63 9.532 8.583 6.057 1.00 0.00 H new ATOM 0 HB2 LEU A 63 10.384 8.180 3.169 1.00 0.00 H new ATOM 0 HB3 LEU A 63 10.657 7.058 4.487 1.00 0.00 H new ATOM 0 HG LEU A 63 7.964 7.841 3.336 1.00 0.00 H new ATOM 0 HD11 LEU A 63 7.896 5.500 2.573 1.00 0.00 H new ATOM 0 HD12 LEU A 63 9.267 6.386 1.863 1.00 0.00 H new ATOM 0 HD13 LEU A 63 9.540 5.250 3.206 1.00 0.00 H new ATOM 0 HD21 LEU A 63 7.051 6.092 4.813 1.00 0.00 H new ATOM 0 HD22 LEU A 63 8.662 5.867 5.535 1.00 0.00 H new ATOM 0 HD23 LEU A 63 7.804 7.412 5.740 1.00 0.00 H new ATOM 939 N GLU A 64 11.837 10.131 4.245 1.00 0.00 N ATOM 940 CA GLU A 64 13.161 10.737 4.312 1.00 0.00 C ATOM 941 C GLU A 64 13.281 11.653 5.527 1.00 0.00 C ATOM 942 O GLU A 64 14.209 11.526 6.325 1.00 0.00 O ATOM 943 CB GLU A 64 13.450 11.528 3.034 1.00 0.00 C ATOM 944 CG GLU A 64 13.834 10.655 1.851 1.00 0.00 C ATOM 945 CD GLU A 64 14.543 11.431 0.759 1.00 0.00 C ATOM 946 OE1 GLU A 64 13.910 12.328 0.163 1.00 0.00 O ATOM 947 OE2 GLU A 64 15.730 11.142 0.500 1.00 0.00 O ATOM 0 H GLU A 64 11.391 10.191 3.330 1.00 0.00 H new ATOM 0 HA GLU A 64 13.893 9.936 4.409 1.00 0.00 H new ATOM 0 HB2 GLU A 64 12.569 12.113 2.772 1.00 0.00 H new ATOM 0 HB3 GLU A 64 14.256 12.236 3.229 1.00 0.00 H new ATOM 0 HG2 GLU A 64 14.480 9.847 2.195 1.00 0.00 H new ATOM 0 HG3 GLU A 64 12.937 10.193 1.439 1.00 0.00 H new ATOM 954 N LYS A 65 12.334 12.575 5.660 1.00 0.00 N ATOM 955 CA LYS A 65 12.330 13.512 6.777 1.00 0.00 C ATOM 956 C LYS A 65 12.542 12.783 8.100 1.00 0.00 C ATOM 957 O LYS A 65 13.315 13.229 8.948 1.00 0.00 O ATOM 958 CB LYS A 65 11.011 14.287 6.815 1.00 0.00 C ATOM 959 CG LYS A 65 10.931 15.403 5.788 1.00 0.00 C ATOM 960 CD LYS A 65 9.851 16.412 6.144 1.00 0.00 C ATOM 961 CE LYS A 65 8.459 15.836 5.930 1.00 0.00 C ATOM 962 NZ LYS A 65 7.397 16.851 6.172 1.00 0.00 N ATOM 0 H LYS A 65 11.559 12.694 5.008 1.00 0.00 H new ATOM 0 HA LYS A 65 13.152 14.213 6.633 1.00 0.00 H new ATOM 0 HB2 LYS A 65 10.187 13.593 6.650 1.00 0.00 H new ATOM 0 HB3 LYS A 65 10.877 14.710 7.810 1.00 0.00 H new ATOM 0 HG2 LYS A 65 11.895 15.908 5.722 1.00 0.00 H new ATOM 0 HG3 LYS A 65 10.725 14.980 4.805 1.00 0.00 H new ATOM 0 HD2 LYS A 65 9.964 16.716 7.185 1.00 0.00 H new ATOM 0 HD3 LYS A 65 9.973 17.308 5.535 1.00 0.00 H new ATOM 0 HE2 LYS A 65 8.375 15.458 4.911 1.00 0.00 H new ATOM 0 HE3 LYS A 65 8.310 14.988 6.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 6.463 16.420 6.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 7.461 17.194 7.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 7.524 17.649 5.517 1.00 0.00 H new ATOM 976 N SER A 66 11.852 11.660 8.268 1.00 0.00 N ATOM 977 CA SER A 66 11.963 10.870 9.489 1.00 0.00 C ATOM 978 C SER A 66 12.986 9.750 9.321 1.00 0.00 C ATOM 979 O SER A 66 13.495 9.519 8.225 1.00 0.00 O ATOM 980 CB SER A 66 10.603 10.281 9.866 1.00 0.00 C ATOM 981 OG SER A 66 9.719 11.290 10.323 1.00 0.00 O ATOM 0 H SER A 66 11.210 11.276 7.574 1.00 0.00 H new ATOM 0 HA SER A 66 12.300 11.529 10.289 1.00 0.00 H new ATOM 0 HB2 SER A 66 10.169 9.777 9.002 1.00 0.00 H new ATOM 0 HB3 SER A 66 10.732 9.527 10.643 1.00 0.00 H new ATOM 0 HG SER A 66 8.856 10.888 10.556 1.00 0.00 H new ATOM 987 N GLY A 67 13.283 9.058 10.416 1.00 0.00 N ATOM 988 CA GLY A 67 14.243 7.971 10.370 1.00 0.00 C ATOM 989 C GLY A 67 13.661 6.708 9.768 1.00 0.00 C ATOM 990 O GLY A 67 13.771 5.627 10.347 1.00 0.00 O ATOM 0 H GLY A 67 12.876 9.231 11.335 1.00 0.00 H new ATOM 0 HA2 GLY A 67 15.110 8.281 9.787 1.00 0.00 H new ATOM 0 HA3 GLY A 67 14.596 7.759 11.379 1.00 0.00 H new ATOM 994 N HIS A 68 13.037 6.844 8.602 1.00 0.00 N ATOM 995 CA HIS A 68 12.433 5.704 7.921 1.00 0.00 C ATOM 996 C HIS A 68 12.950 5.590 6.490 1.00 0.00 C ATOM 997 O HIS A 68 13.273 4.499 6.021 1.00 0.00 O ATOM 998 CB HIS A 68 10.910 5.834 7.916 1.00 0.00 C ATOM 999 CG HIS A 68 10.313 5.936 9.286 1.00 0.00 C ATOM 1000 ND1 HIS A 68 10.521 4.992 10.270 1.00 0.00 N ATOM 1001 CD2 HIS A 68 9.512 6.879 9.835 1.00 0.00 C ATOM 1002 CE1 HIS A 68 9.872 5.349 11.364 1.00 0.00 C ATOM 1003 NE2 HIS A 68 9.252 6.491 11.126 1.00 0.00 N ATOM 0 H HIS A 68 12.936 7.731 8.109 1.00 0.00 H new ATOM 0 HA HIS A 68 12.711 4.800 8.463 1.00 0.00 H new ATOM 0 HB2 HIS A 68 10.631 6.716 7.340 1.00 0.00 H new ATOM 0 HB3 HIS A 68 10.482 4.972 7.405 1.00 0.00 H new ATOM 0 HD2 HIS A 68 9.146 7.771 9.348 1.00 0.00 H new ATOM 0 HE1 HIS A 68 9.852 4.801 12.294 1.00 0.00 H new ATOM 0 HE2 HIS A 68 8.674 7.002 11.793 1.00 0.00 H new ATOM 1011 N GLY A 69 13.024 6.724 5.800 1.00 0.00 N ATOM 1012 CA GLY A 69 13.502 6.729 4.430 1.00 0.00 C ATOM 1013 C GLY A 69 14.725 5.854 4.238 1.00 0.00 C ATOM 1014 O GLY A 69 14.820 5.116 3.258 1.00 0.00 O ATOM 0 H GLY A 69 12.761 7.639 6.165 1.00 0.00 H new ATOM 0 HA2 GLY A 69 12.706 6.385 3.770 1.00 0.00 H new ATOM 0 HA3 GLY A 69 13.741 7.751 4.136 1.00 0.00 H new ATOM 1018 N GLN A 70 15.663 5.938 5.176 1.00 0.00 N ATOM 1019 CA GLN A 70 16.887 5.149 5.104 1.00 0.00 C ATOM 1020 C GLN A 70 16.693 3.784 5.756 1.00 0.00 C ATOM 1021 O GLN A 70 17.561 3.305 6.487 1.00 0.00 O ATOM 1022 CB GLN A 70 18.039 5.892 5.783 1.00 0.00 C ATOM 1023 CG GLN A 70 18.392 7.209 5.111 1.00 0.00 C ATOM 1024 CD GLN A 70 19.187 8.131 6.014 1.00 0.00 C ATOM 1025 OE1 GLN A 70 18.689 8.595 7.040 1.00 0.00 O ATOM 1026 NE2 GLN A 70 20.432 8.400 5.638 1.00 0.00 N ATOM 0 H GLN A 70 15.599 6.544 5.994 1.00 0.00 H new ATOM 0 HA GLN A 70 17.131 4.998 4.052 1.00 0.00 H new ATOM 0 HB2 GLN A 70 17.774 6.084 6.823 1.00 0.00 H new ATOM 0 HB3 GLN A 70 18.920 5.250 5.791 1.00 0.00 H new ATOM 0 HG2 GLN A 70 18.967 7.008 4.207 1.00 0.00 H new ATOM 0 HG3 GLN A 70 17.476 7.711 4.801 1.00 0.00 H new ATOM 0 HE21 GLN A 70 20.805 7.994 4.780 1.00 0.00 H new ATOM 0 HE22 GLN A 70 21.016 9.013 6.207 1.00 0.00 H new ATOM 1035 N SER A 71 15.550 3.161 5.487 1.00 0.00 N ATOM 1036 CA SER A 71 15.241 1.852 6.050 1.00 0.00 C ATOM 1037 C SER A 71 15.389 0.759 4.997 1.00 0.00 C ATOM 1038 O SER A 71 14.425 0.392 4.327 1.00 0.00 O ATOM 1039 CB SER A 71 13.820 1.841 6.618 1.00 0.00 C ATOM 1040 OG SER A 71 13.750 2.566 7.833 1.00 0.00 O ATOM 0 H SER A 71 14.822 3.542 4.882 1.00 0.00 H new ATOM 0 HA SER A 71 15.948 1.654 6.855 1.00 0.00 H new ATOM 0 HB2 SER A 71 13.132 2.274 5.892 1.00 0.00 H new ATOM 0 HB3 SER A 71 13.500 0.813 6.786 1.00 0.00 H new ATOM 0 HG SER A 71 12.831 2.545 8.174 1.00 0.00 H new