USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=16 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 83:sc= 0.539 USER MOD Set 1.2: A 34 CYS SG : rot -59:sc= -0.691 USER MOD Set 1.3: A 54 HIS : no HD1:sc= -0.126 K(o=-7.8,f=-12) USER MOD Set 1.4: A 58 MET CE :methyl 159:sc= 0 (180deg=-0.617) USER MOD Set 1.5: A 59 HIS :FLIP no HD1:sc= -7.49! C(o=-8.5!,f=-7.8!) USER MOD Set 2.1: A 15 HIS : no HE2:sc= -5.67! C(o=-5.7!,f=-11!) USER MOD Set 2.2: A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot -25:sc= 0.119 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 HIS : no HD1:sc=-0.00534 X(o=-0.0053,f=0) USER MOD Single : A 24 HIS : no HD1:sc= -1.38 K(o=-1.4,f=-2.2) USER MOD Single : A 26 ASN : amide:sc= -0.467 K(o=-0.47,f=-4.7!) USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -9.61! C(o=-9.6!,f=-13!) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 99:sc= 0.603 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 121:sc= 1.23 USER MOD Single : A 65 LYS NZ :NH3+ -150:sc= 0 (180deg=-0.014) USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=-0.053) USER MOD Single : A 70 GLN : amide:sc= -1.04! C(o=-1!,f=-3.6!) USER MOD Single : A 71 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 66 N SER A 8 8.113 -3.633 10.089 1.00 0.00 N ATOM 67 CA SER A 8 6.659 -3.519 10.076 1.00 0.00 C ATOM 68 C SER A 8 6.222 -2.107 10.453 1.00 0.00 C ATOM 69 O SER A 8 5.093 -1.893 10.896 1.00 0.00 O ATOM 70 CB SER A 8 6.038 -4.532 11.040 1.00 0.00 C ATOM 71 OG SER A 8 6.584 -4.398 12.341 1.00 0.00 O ATOM 0 HA SER A 8 6.311 -3.731 9.065 1.00 0.00 H new ATOM 0 HB2 SER A 8 4.958 -4.388 11.079 1.00 0.00 H new ATOM 0 HB3 SER A 8 6.211 -5.543 10.672 1.00 0.00 H new ATOM 0 HG SER A 8 7.478 -4.000 12.281 1.00 0.00 H new ATOM 77 N GLU A 9 7.124 -1.147 10.275 1.00 0.00 N ATOM 78 CA GLU A 9 6.831 0.245 10.597 1.00 0.00 C ATOM 79 C GLU A 9 5.820 0.830 9.615 1.00 0.00 C ATOM 80 O GLU A 9 4.968 1.635 9.990 1.00 0.00 O ATOM 81 CB GLU A 9 8.116 1.077 10.580 1.00 0.00 C ATOM 82 CG GLU A 9 7.914 2.518 11.018 1.00 0.00 C ATOM 83 CD GLU A 9 7.938 2.678 12.525 1.00 0.00 C ATOM 84 OE1 GLU A 9 8.652 1.902 13.194 1.00 0.00 O ATOM 85 OE2 GLU A 9 7.242 3.580 13.036 1.00 0.00 O ATOM 0 H GLU A 9 8.063 -1.307 9.910 1.00 0.00 H new ATOM 0 HA GLU A 9 6.399 0.277 11.597 1.00 0.00 H new ATOM 0 HB2 GLU A 9 8.852 0.607 11.233 1.00 0.00 H new ATOM 0 HB3 GLU A 9 8.532 1.067 9.572 1.00 0.00 H new ATOM 0 HG2 GLU A 9 8.693 3.140 10.578 1.00 0.00 H new ATOM 0 HG3 GLU A 9 6.961 2.881 10.633 1.00 0.00 H new ATOM 92 N ALA A 10 5.923 0.420 8.355 1.00 0.00 N ATOM 93 CA ALA A 10 5.018 0.902 7.319 1.00 0.00 C ATOM 94 C ALA A 10 3.564 0.792 7.765 1.00 0.00 C ATOM 95 O ALA A 10 2.740 1.649 7.446 1.00 0.00 O ATOM 96 CB ALA A 10 5.235 0.128 6.027 1.00 0.00 C ATOM 0 H ALA A 10 6.624 -0.245 8.027 1.00 0.00 H new ATOM 0 HA ALA A 10 5.238 1.955 7.141 1.00 0.00 H new ATOM 0 HB1 ALA A 10 4.553 0.498 5.262 1.00 0.00 H new ATOM 0 HB2 ALA A 10 6.263 0.261 5.691 1.00 0.00 H new ATOM 0 HB3 ALA A 10 5.045 -0.931 6.201 1.00 0.00 H new ATOM 102 N TRP A 11 3.256 -0.268 8.504 1.00 0.00 N ATOM 103 CA TRP A 11 1.900 -0.490 8.994 1.00 0.00 C ATOM 104 C TRP A 11 1.391 0.727 9.759 1.00 0.00 C ATOM 105 O TRP A 11 0.190 0.992 9.792 1.00 0.00 O ATOM 106 CB TRP A 11 1.856 -1.728 9.892 1.00 0.00 C ATOM 107 CG TRP A 11 1.738 -3.012 9.128 1.00 0.00 C ATOM 108 CD1 TRP A 11 2.606 -4.065 9.157 1.00 0.00 C ATOM 109 CD2 TRP A 11 0.692 -3.376 8.220 1.00 0.00 C ATOM 110 NE1 TRP A 11 2.163 -5.063 8.322 1.00 0.00 N ATOM 111 CE2 TRP A 11 0.991 -4.665 7.737 1.00 0.00 C ATOM 112 CE3 TRP A 11 -0.468 -2.740 7.771 1.00 0.00 C ATOM 113 CZ2 TRP A 11 0.171 -5.326 6.826 1.00 0.00 C ATOM 114 CZ3 TRP A 11 -1.281 -3.398 6.867 1.00 0.00 C ATOM 115 CH2 TRP A 11 -0.959 -4.680 6.403 1.00 0.00 C ATOM 0 H TRP A 11 3.926 -0.987 8.777 1.00 0.00 H new ATOM 0 HA TRP A 11 1.251 -0.651 8.133 1.00 0.00 H new ATOM 0 HB2 TRP A 11 2.759 -1.758 10.502 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.012 -1.642 10.576 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.508 -4.108 9.749 1.00 0.00 H new ATOM 0 HE1 TRP A 11 2.631 -5.955 8.164 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -0.725 -1.752 8.124 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 0.418 -6.314 6.466 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -2.180 -2.915 6.512 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -1.615 -5.168 5.698 1.00 0.00 H new ATOM 126 N GLU A 12 2.313 1.462 10.373 1.00 0.00 N ATOM 127 CA GLU A 12 1.956 2.651 11.138 1.00 0.00 C ATOM 128 C GLU A 12 1.302 3.699 10.242 1.00 0.00 C ATOM 129 O GLU A 12 0.785 4.707 10.723 1.00 0.00 O ATOM 130 CB GLU A 12 3.195 3.242 11.812 1.00 0.00 C ATOM 131 CG GLU A 12 3.856 2.301 12.805 1.00 0.00 C ATOM 132 CD GLU A 12 4.584 3.037 13.913 1.00 0.00 C ATOM 133 OE1 GLU A 12 4.879 4.237 13.732 1.00 0.00 O ATOM 134 OE2 GLU A 12 4.858 2.414 14.959 1.00 0.00 O ATOM 0 H GLU A 12 3.312 1.255 10.356 1.00 0.00 H new ATOM 0 HA GLU A 12 1.240 2.356 11.905 1.00 0.00 H new ATOM 0 HB2 GLU A 12 3.920 3.515 11.045 1.00 0.00 H new ATOM 0 HB3 GLU A 12 2.915 4.161 12.327 1.00 0.00 H new ATOM 0 HG2 GLU A 12 3.099 1.651 13.243 1.00 0.00 H new ATOM 0 HG3 GLU A 12 4.561 1.659 12.277 1.00 0.00 H new ATOM 141 N TYR A 13 1.329 3.452 8.937 1.00 0.00 N ATOM 142 CA TYR A 13 0.742 4.375 7.973 1.00 0.00 C ATOM 143 C TYR A 13 -0.405 3.714 7.215 1.00 0.00 C ATOM 144 O TYR A 13 -0.805 4.175 6.145 1.00 0.00 O ATOM 145 CB TYR A 13 1.806 4.861 6.987 1.00 0.00 C ATOM 146 CG TYR A 13 3.068 5.358 7.655 1.00 0.00 C ATOM 147 CD1 TYR A 13 4.112 4.489 7.947 1.00 0.00 C ATOM 148 CD2 TYR A 13 3.217 6.697 7.994 1.00 0.00 C ATOM 149 CE1 TYR A 13 5.267 4.939 8.558 1.00 0.00 C ATOM 150 CE2 TYR A 13 4.369 7.156 8.604 1.00 0.00 C ATOM 151 CZ TYR A 13 5.390 6.273 8.884 1.00 0.00 C ATOM 152 OH TYR A 13 6.539 6.725 9.492 1.00 0.00 O ATOM 0 H TYR A 13 1.751 2.621 8.523 1.00 0.00 H new ATOM 0 HA TYR A 13 0.347 5.230 8.521 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.060 4.046 6.309 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.387 5.663 6.379 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.019 3.444 7.692 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.419 7.391 7.777 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.069 4.250 8.779 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.469 8.200 8.860 1.00 0.00 H new ATOM 0 HH TYR A 13 6.466 7.689 9.654 1.00 0.00 H new ATOM 162 N PHE A 14 -0.931 2.631 7.777 1.00 0.00 N ATOM 163 CA PHE A 14 -2.032 1.905 7.156 1.00 0.00 C ATOM 164 C PHE A 14 -2.877 1.193 8.209 1.00 0.00 C ATOM 165 O PHE A 14 -2.400 0.891 9.303 1.00 0.00 O ATOM 166 CB PHE A 14 -1.495 0.890 6.145 1.00 0.00 C ATOM 167 CG PHE A 14 -0.740 1.518 5.009 1.00 0.00 C ATOM 168 CD1 PHE A 14 0.532 2.031 5.205 1.00 0.00 C ATOM 169 CD2 PHE A 14 -1.302 1.595 3.745 1.00 0.00 C ATOM 170 CE1 PHE A 14 1.231 2.609 4.162 1.00 0.00 C ATOM 171 CE2 PHE A 14 -0.608 2.172 2.697 1.00 0.00 C ATOM 172 CZ PHE A 14 0.659 2.680 2.906 1.00 0.00 C ATOM 0 H PHE A 14 -0.612 2.237 8.662 1.00 0.00 H new ATOM 0 HA PHE A 14 -2.663 2.626 6.637 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -0.841 0.187 6.661 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -2.328 0.314 5.743 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.983 1.979 6.185 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -2.293 1.200 3.576 1.00 0.00 H new ATOM 0 HE1 PHE A 14 2.222 3.004 4.328 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -1.057 2.225 1.716 1.00 0.00 H new ATOM 0 HZ PHE A 14 1.202 3.132 2.089 1.00 0.00 H new ATOM 182 N HIS A 15 -4.135 0.928 7.869 1.00 0.00 N ATOM 183 CA HIS A 15 -5.047 0.252 8.785 1.00 0.00 C ATOM 184 C HIS A 15 -5.956 -0.714 8.030 1.00 0.00 C ATOM 185 O HIS A 15 -6.615 -0.334 7.061 1.00 0.00 O ATOM 186 CB HIS A 15 -5.890 1.274 9.546 1.00 0.00 C ATOM 187 CG HIS A 15 -7.196 1.588 8.883 1.00 0.00 C ATOM 188 ND1 HIS A 15 -8.197 0.655 8.714 1.00 0.00 N ATOM 189 CD2 HIS A 15 -7.662 2.739 8.346 1.00 0.00 C ATOM 190 CE1 HIS A 15 -9.222 1.219 8.101 1.00 0.00 C ATOM 191 NE2 HIS A 15 -8.923 2.484 7.867 1.00 0.00 N ATOM 0 H HIS A 15 -4.545 1.171 6.967 1.00 0.00 H new ATOM 0 HA HIS A 15 -4.451 -0.318 9.498 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -6.083 0.897 10.550 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -5.317 2.195 9.656 1.00 0.00 H new ATOM 0 HD1 HIS A 15 -8.153 -0.318 9.015 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -7.139 3.683 8.302 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -10.147 0.729 7.836 1.00 0.00 H new ATOM 199 N LEU A 16 -5.986 -1.964 8.480 1.00 0.00 N ATOM 200 CA LEU A 16 -6.814 -2.985 7.848 1.00 0.00 C ATOM 201 C LEU A 16 -8.296 -2.662 8.011 1.00 0.00 C ATOM 202 O LEU A 16 -8.725 -2.184 9.061 1.00 0.00 O ATOM 203 CB LEU A 16 -6.510 -4.359 8.447 1.00 0.00 C ATOM 204 CG LEU A 16 -5.110 -4.913 8.180 1.00 0.00 C ATOM 205 CD1 LEU A 16 -4.822 -6.096 9.090 1.00 0.00 C ATOM 206 CD2 LEU A 16 -4.964 -5.312 6.719 1.00 0.00 C ATOM 0 H LEU A 16 -5.446 -2.295 9.280 1.00 0.00 H new ATOM 0 HA LEU A 16 -6.580 -3.000 6.784 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -6.657 -4.304 9.526 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -7.240 -5.071 8.062 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.383 -4.130 8.396 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.821 -6.477 8.886 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.884 -5.778 10.131 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.554 -6.883 8.907 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -3.962 -5.704 6.547 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -5.700 -6.078 6.476 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.126 -4.440 6.086 1.00 0.00 H new ATOM 218 N ALA A 17 -9.074 -2.930 6.967 1.00 0.00 N ATOM 219 CA ALA A 17 -10.508 -2.673 6.996 1.00 0.00 C ATOM 220 C ALA A 17 -11.278 -3.909 7.449 1.00 0.00 C ATOM 221 O ALA A 17 -10.931 -5.042 7.117 1.00 0.00 O ATOM 222 CB ALA A 17 -10.991 -2.219 5.627 1.00 0.00 C ATOM 0 H ALA A 17 -8.734 -3.325 6.090 1.00 0.00 H new ATOM 0 HA ALA A 17 -10.695 -1.877 7.717 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -12.064 -2.031 5.664 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -10.472 -1.304 5.343 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -10.784 -2.997 4.892 1.00 0.00 H new ATOM 228 N PRO A 18 -12.349 -3.688 8.226 1.00 0.00 N ATOM 229 CA PRO A 18 -13.191 -4.772 8.741 1.00 0.00 C ATOM 230 C PRO A 18 -14.005 -5.446 7.641 1.00 0.00 C ATOM 231 O PRO A 18 -14.418 -4.801 6.678 1.00 0.00 O ATOM 232 CB PRO A 18 -14.116 -4.063 9.732 1.00 0.00 C ATOM 233 CG PRO A 18 -14.172 -2.652 9.256 1.00 0.00 C ATOM 234 CD PRO A 18 -12.821 -2.363 8.661 1.00 0.00 C ATOM 0 HA PRO A 18 -12.599 -5.571 9.187 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -15.107 -4.517 9.743 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -13.727 -4.123 10.749 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -14.961 -2.521 8.515 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -14.390 -1.971 10.078 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -12.891 -1.667 7.825 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -12.147 -1.917 9.392 1.00 0.00 H new ATOM 242 N ALA A 19 -14.232 -6.747 7.792 1.00 0.00 N ATOM 243 CA ALA A 19 -14.999 -7.507 6.813 1.00 0.00 C ATOM 244 C ALA A 19 -16.349 -7.930 7.382 1.00 0.00 C ATOM 245 O ALA A 19 -16.527 -7.998 8.598 1.00 0.00 O ATOM 246 CB ALA A 19 -14.211 -8.726 6.357 1.00 0.00 C ATOM 0 H ALA A 19 -13.896 -7.296 8.583 1.00 0.00 H new ATOM 0 HA ALA A 19 -15.182 -6.864 5.953 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -14.796 -9.285 5.626 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -13.274 -8.404 5.903 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -13.998 -9.364 7.215 1.00 0.00 H new ATOM 252 N ARG A 20 -17.297 -8.212 6.494 1.00 0.00 N ATOM 253 CA ARG A 20 -18.632 -8.626 6.909 1.00 0.00 C ATOM 254 C ARG A 20 -18.889 -10.083 6.536 1.00 0.00 C ATOM 255 O ARG A 20 -19.409 -10.857 7.340 1.00 0.00 O ATOM 256 CB ARG A 20 -19.691 -7.729 6.264 1.00 0.00 C ATOM 257 CG ARG A 20 -19.646 -7.730 4.745 1.00 0.00 C ATOM 258 CD ARG A 20 -20.746 -6.862 4.154 1.00 0.00 C ATOM 259 NE ARG A 20 -20.436 -5.439 4.258 1.00 0.00 N ATOM 260 CZ ARG A 20 -19.741 -4.770 3.346 1.00 0.00 C ATOM 261 NH1 ARG A 20 -19.286 -5.391 2.266 1.00 0.00 N ATOM 262 NH2 ARG A 20 -19.500 -3.475 3.511 1.00 0.00 N ATOM 0 H ARG A 20 -17.166 -8.161 5.484 1.00 0.00 H new ATOM 0 HA ARG A 20 -18.695 -8.529 7.993 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -20.679 -8.055 6.590 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -19.558 -6.708 6.622 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -18.675 -7.367 4.409 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -19.750 -8.751 4.378 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -20.892 -7.125 3.106 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -21.685 -7.067 4.668 1.00 0.00 H new ATOM 0 HE ARG A 20 -20.772 -4.931 5.076 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -19.470 -6.386 2.134 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -18.752 -4.874 1.567 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -19.849 -2.993 4.339 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -18.966 -2.962 2.809 1.00 0.00 H new ATOM 276 N ALA A 21 -18.522 -10.450 5.313 1.00 0.00 N ATOM 277 CA ALA A 21 -18.712 -11.814 4.835 1.00 0.00 C ATOM 278 C ALA A 21 -17.603 -12.731 5.340 1.00 0.00 C ATOM 279 O ALA A 21 -16.666 -12.284 5.999 1.00 0.00 O ATOM 280 CB ALA A 21 -18.767 -11.837 3.314 1.00 0.00 C ATOM 0 H ALA A 21 -18.091 -9.822 4.635 1.00 0.00 H new ATOM 0 HA ALA A 21 -19.660 -12.182 5.228 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -18.909 -12.862 2.971 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -19.598 -11.221 2.971 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -17.833 -11.445 2.910 1.00 0.00 H new ATOM 286 N GLY A 22 -17.718 -14.019 5.026 1.00 0.00 N ATOM 287 CA GLY A 22 -16.719 -14.979 5.457 1.00 0.00 C ATOM 288 C GLY A 22 -15.305 -14.456 5.296 1.00 0.00 C ATOM 289 O GLY A 22 -14.437 -14.728 6.126 1.00 0.00 O ATOM 0 H GLY A 22 -18.485 -14.414 4.481 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -16.892 -15.234 6.503 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -16.831 -15.898 4.882 1.00 0.00 H new ATOM 293 N HIS A 23 -15.072 -13.706 4.224 1.00 0.00 N ATOM 294 CA HIS A 23 -13.752 -13.145 3.956 1.00 0.00 C ATOM 295 C HIS A 23 -13.146 -12.553 5.225 1.00 0.00 C ATOM 296 O HIS A 23 -13.720 -11.652 5.838 1.00 0.00 O ATOM 297 CB HIS A 23 -13.842 -12.072 2.871 1.00 0.00 C ATOM 298 CG HIS A 23 -13.666 -12.608 1.483 1.00 0.00 C ATOM 299 ND1 HIS A 23 -14.648 -12.536 0.518 1.00 0.00 N ATOM 300 CD2 HIS A 23 -12.612 -13.225 0.899 1.00 0.00 C ATOM 301 CE1 HIS A 23 -14.207 -13.087 -0.598 1.00 0.00 C ATOM 302 NE2 HIS A 23 -12.973 -13.513 -0.394 1.00 0.00 N ATOM 0 H HIS A 23 -15.779 -13.473 3.527 1.00 0.00 H new ATOM 0 HA HIS A 23 -13.105 -13.950 3.607 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -14.811 -11.577 2.940 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -13.082 -11.313 3.058 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -11.663 -13.449 1.364 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -14.761 -13.175 -1.521 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -12.385 -13.980 -1.084 1.00 0.00 H new ATOM 310 N HIS A 24 -11.983 -13.065 5.614 1.00 0.00 N ATOM 311 CA HIS A 24 -11.298 -12.586 6.810 1.00 0.00 C ATOM 312 C HIS A 24 -11.229 -11.062 6.823 1.00 0.00 C ATOM 313 O HIS A 24 -11.320 -10.403 5.787 1.00 0.00 O ATOM 314 CB HIS A 24 -9.889 -13.173 6.886 1.00 0.00 C ATOM 315 CG HIS A 24 -9.181 -13.205 5.566 1.00 0.00 C ATOM 316 ND1 HIS A 24 -8.743 -12.069 4.919 1.00 0.00 N ATOM 317 CD2 HIS A 24 -8.835 -14.245 4.772 1.00 0.00 C ATOM 318 CE1 HIS A 24 -8.160 -12.409 3.784 1.00 0.00 C ATOM 319 NE2 HIS A 24 -8.201 -13.724 3.671 1.00 0.00 N ATOM 0 H HIS A 24 -11.495 -13.811 5.119 1.00 0.00 H new ATOM 0 HA HIS A 24 -11.867 -12.914 7.680 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -9.298 -12.589 7.592 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -9.948 -14.187 7.282 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -9.023 -15.290 4.968 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -7.724 -11.727 3.069 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -7.823 -14.265 2.893 1.00 0.00 H new ATOM 327 N PRO A 25 -11.065 -10.487 8.024 1.00 0.00 N ATOM 328 CA PRO A 25 -10.981 -9.034 8.201 1.00 0.00 C ATOM 329 C PRO A 25 -9.687 -8.456 7.638 1.00 0.00 C ATOM 330 O PRO A 25 -9.430 -7.259 7.752 1.00 0.00 O ATOM 331 CB PRO A 25 -11.029 -8.859 9.721 1.00 0.00 C ATOM 332 CG PRO A 25 -10.512 -10.145 10.267 1.00 0.00 C ATOM 333 CD PRO A 25 -10.950 -11.211 9.301 1.00 0.00 C ATOM 0 HA PRO A 25 -11.779 -8.512 7.673 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -10.415 -8.017 10.042 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -12.044 -8.663 10.065 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -9.426 -10.122 10.357 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -10.910 -10.334 11.264 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -10.223 -12.021 9.240 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -11.900 -11.656 9.597 1.00 0.00 H new ATOM 341 N ASN A 26 -8.875 -9.315 7.030 1.00 0.00 N ATOM 342 CA ASN A 26 -7.607 -8.889 6.449 1.00 0.00 C ATOM 343 C ASN A 26 -7.665 -8.932 4.925 1.00 0.00 C ATOM 344 O ASN A 26 -7.163 -9.867 4.302 1.00 0.00 O ATOM 345 CB ASN A 26 -6.468 -9.778 6.953 1.00 0.00 C ATOM 346 CG ASN A 26 -6.296 -9.700 8.457 1.00 0.00 C ATOM 347 OD1 ASN A 26 -7.273 -9.628 9.202 1.00 0.00 O ATOM 348 ND2 ASN A 26 -5.048 -9.713 8.911 1.00 0.00 N ATOM 0 H ASN A 26 -9.073 -10.310 6.927 1.00 0.00 H new ATOM 0 HA ASN A 26 -7.421 -7.861 6.758 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -6.663 -10.811 6.665 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -5.538 -9.482 6.468 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -4.870 -9.662 9.914 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -4.268 -9.774 8.257 1.00 0.00 H new ATOM 355 N GLN A 27 -8.280 -7.913 4.333 1.00 0.00 N ATOM 356 CA GLN A 27 -8.403 -7.834 2.882 1.00 0.00 C ATOM 357 C GLN A 27 -7.434 -6.806 2.309 1.00 0.00 C ATOM 358 O GLN A 27 -6.444 -7.161 1.667 1.00 0.00 O ATOM 359 CB GLN A 27 -9.837 -7.476 2.490 1.00 0.00 C ATOM 360 CG GLN A 27 -10.116 -7.625 1.003 1.00 0.00 C ATOM 361 CD GLN A 27 -11.582 -7.444 0.663 1.00 0.00 C ATOM 362 OE1 GLN A 27 -12.223 -8.348 0.125 1.00 0.00 O ATOM 363 NE2 GLN A 27 -12.123 -6.272 0.977 1.00 0.00 N ATOM 0 H GLN A 27 -8.701 -7.131 4.835 1.00 0.00 H new ATOM 0 HA GLN A 27 -8.154 -8.811 2.467 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -10.526 -8.111 3.046 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -10.040 -6.448 2.788 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -9.526 -6.893 0.451 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -9.790 -8.611 0.673 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -11.555 -5.551 1.422 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -13.106 -6.093 0.773 1.00 0.00 H new ATOM 372 N TYR A 28 -7.724 -5.531 2.543 1.00 0.00 N ATOM 373 CA TYR A 28 -6.880 -4.451 2.047 1.00 0.00 C ATOM 374 C TYR A 28 -6.373 -3.584 3.196 1.00 0.00 C ATOM 375 O TYR A 28 -6.844 -3.696 4.327 1.00 0.00 O ATOM 376 CB TYR A 28 -7.653 -3.590 1.047 1.00 0.00 C ATOM 377 CG TYR A 28 -7.515 -4.056 -0.385 1.00 0.00 C ATOM 378 CD1 TYR A 28 -7.582 -5.405 -0.708 1.00 0.00 C ATOM 379 CD2 TYR A 28 -7.320 -3.145 -1.417 1.00 0.00 C ATOM 380 CE1 TYR A 28 -7.457 -5.835 -2.014 1.00 0.00 C ATOM 381 CE2 TYR A 28 -7.194 -3.566 -2.727 1.00 0.00 C ATOM 382 CZ TYR A 28 -7.263 -4.911 -3.020 1.00 0.00 C ATOM 383 OH TYR A 28 -7.139 -5.335 -4.324 1.00 0.00 O ATOM 0 H TYR A 28 -8.538 -5.220 3.074 1.00 0.00 H new ATOM 0 HA TYR A 28 -6.021 -4.897 1.545 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -8.708 -3.589 1.320 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -7.304 -2.560 1.121 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -7.735 -6.131 0.077 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -7.266 -2.090 -1.191 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -7.511 -6.888 -2.247 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -7.042 -2.845 -3.517 1.00 0.00 H new ATOM 0 HH TYR A 28 -7.009 -4.560 -4.909 1.00 0.00 H new ATOM 393 N ALA A 29 -5.410 -2.720 2.896 1.00 0.00 N ATOM 394 CA ALA A 29 -4.840 -1.831 3.901 1.00 0.00 C ATOM 395 C ALA A 29 -5.152 -0.373 3.585 1.00 0.00 C ATOM 396 O ALA A 29 -4.813 0.128 2.513 1.00 0.00 O ATOM 397 CB ALA A 29 -3.336 -2.042 4.000 1.00 0.00 C ATOM 0 H ALA A 29 -5.008 -2.616 1.965 1.00 0.00 H new ATOM 0 HA ALA A 29 -5.294 -2.072 4.862 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.923 -1.372 4.754 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -3.131 -3.075 4.281 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -2.875 -1.831 3.035 1.00 0.00 H new ATOM 403 N THR A 30 -5.802 0.306 4.526 1.00 0.00 N ATOM 404 CA THR A 30 -6.162 1.707 4.347 1.00 0.00 C ATOM 405 C THR A 30 -5.038 2.627 4.808 1.00 0.00 C ATOM 406 O THR A 30 -4.743 2.714 6.001 1.00 0.00 O ATOM 407 CB THR A 30 -7.448 2.059 5.119 1.00 0.00 C ATOM 408 OG1 THR A 30 -8.505 1.170 4.743 1.00 0.00 O ATOM 409 CG2 THR A 30 -7.866 3.496 4.846 1.00 0.00 C ATOM 0 H THR A 30 -6.090 -0.092 5.420 1.00 0.00 H new ATOM 0 HA THR A 30 -6.334 1.855 3.281 1.00 0.00 H new ATOM 0 HB THR A 30 -7.246 1.952 6.185 1.00 0.00 H new ATOM 0 HG1 THR A 30 -9.318 1.400 5.240 1.00 0.00 H new ATOM 0 HG21 THR A 30 -8.776 3.722 5.402 1.00 0.00 H new ATOM 0 HG22 THR A 30 -7.071 4.172 5.161 1.00 0.00 H new ATOM 0 HG23 THR A 30 -8.050 3.625 3.779 1.00 0.00 H new ATOM 417 N CYS A 31 -4.412 3.311 3.857 1.00 0.00 N ATOM 418 CA CYS A 31 -3.319 4.226 4.165 1.00 0.00 C ATOM 419 C CYS A 31 -3.794 5.354 5.076 1.00 0.00 C ATOM 420 O CYS A 31 -4.698 6.112 4.723 1.00 0.00 O ATOM 421 CB CYS A 31 -2.735 4.808 2.876 1.00 0.00 C ATOM 422 SG CYS A 31 -1.004 5.355 3.026 1.00 0.00 S ATOM 0 H CYS A 31 -4.643 3.249 2.865 1.00 0.00 H new ATOM 0 HA CYS A 31 -2.544 3.664 4.686 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -2.801 4.057 2.088 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.346 5.654 2.562 1.00 0.00 H new ATOM 0 HG CYS A 31 -0.212 4.336 2.871 1.00 0.00 H new ATOM 427 N ARG A 32 -3.179 5.459 6.249 1.00 0.00 N ATOM 428 CA ARG A 32 -3.539 6.493 7.212 1.00 0.00 C ATOM 429 C ARG A 32 -2.845 7.811 6.879 1.00 0.00 C ATOM 430 O ARG A 32 -3.024 8.812 7.574 1.00 0.00 O ATOM 431 CB ARG A 32 -3.168 6.053 8.629 1.00 0.00 C ATOM 432 CG ARG A 32 -3.817 4.745 9.050 1.00 0.00 C ATOM 433 CD ARG A 32 -3.259 4.246 10.374 1.00 0.00 C ATOM 434 NE ARG A 32 -3.975 4.808 11.516 1.00 0.00 N ATOM 435 CZ ARG A 32 -3.517 4.769 12.762 1.00 0.00 C ATOM 436 NH1 ARG A 32 -2.349 4.199 13.025 1.00 0.00 N ATOM 437 NH2 ARG A 32 -4.226 5.302 13.748 1.00 0.00 N ATOM 0 H ARG A 32 -2.428 4.840 6.556 1.00 0.00 H new ATOM 0 HA ARG A 32 -4.617 6.645 7.157 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -2.085 5.950 8.696 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -3.458 6.835 9.331 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -4.895 4.884 9.138 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -3.654 3.992 8.279 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -3.321 3.158 10.407 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -2.203 4.507 10.444 1.00 0.00 H new ATOM 0 HE ARG A 32 -4.876 5.255 11.347 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -1.800 3.789 12.269 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -2.000 4.170 13.983 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -5.124 5.743 13.550 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -3.873 5.271 14.704 1.00 0.00 H new ATOM 451 N LEU A 33 -2.054 7.803 5.812 1.00 0.00 N ATOM 452 CA LEU A 33 -1.332 8.998 5.386 1.00 0.00 C ATOM 453 C LEU A 33 -2.129 9.772 4.342 1.00 0.00 C ATOM 454 O LEU A 33 -2.314 10.984 4.459 1.00 0.00 O ATOM 455 CB LEU A 33 0.037 8.616 4.820 1.00 0.00 C ATOM 456 CG LEU A 33 1.154 8.414 5.844 1.00 0.00 C ATOM 457 CD1 LEU A 33 2.452 8.032 5.149 1.00 0.00 C ATOM 458 CD2 LEU A 33 1.345 9.671 6.680 1.00 0.00 C ATOM 0 H LEU A 33 -1.896 6.983 5.226 1.00 0.00 H new ATOM 0 HA LEU A 33 -1.192 9.638 6.257 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.073 7.696 4.246 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.348 9.392 4.121 1.00 0.00 H new ATOM 0 HG LEU A 33 0.868 7.599 6.509 1.00 0.00 H new ATOM 0 HD11 LEU A 33 3.236 7.892 5.893 1.00 0.00 H new ATOM 0 HD12 LEU A 33 2.309 7.105 4.595 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.743 8.825 4.460 1.00 0.00 H new ATOM 0 HD21 LEU A 33 2.144 9.509 7.403 1.00 0.00 H new ATOM 0 HD22 LEU A 33 1.609 10.504 6.029 1.00 0.00 H new ATOM 0 HD23 LEU A 33 0.419 9.901 7.207 1.00 0.00 H new ATOM 470 N CYS A 34 -2.602 9.064 3.321 1.00 0.00 N ATOM 471 CA CYS A 34 -3.381 9.684 2.256 1.00 0.00 C ATOM 472 C CYS A 34 -4.827 9.197 2.287 1.00 0.00 C ATOM 473 O CYS A 34 -5.757 9.964 2.039 1.00 0.00 O ATOM 474 CB CYS A 34 -2.757 9.377 0.894 1.00 0.00 C ATOM 475 SG CYS A 34 -2.769 7.609 0.452 1.00 0.00 S ATOM 0 H CYS A 34 -2.459 8.060 3.209 1.00 0.00 H new ATOM 0 HA CYS A 34 -3.375 10.762 2.415 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -3.292 9.936 0.127 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.727 9.735 0.889 1.00 0.00 H new ATOM 0 HG CYS A 34 -2.117 6.933 1.350 1.00 0.00 H new ATOM 480 N GLY A 35 -5.008 7.916 2.593 1.00 0.00 N ATOM 481 CA GLY A 35 -6.343 7.348 2.651 1.00 0.00 C ATOM 482 C GLY A 35 -6.639 6.444 1.471 1.00 0.00 C ATOM 483 O GLY A 35 -7.797 6.267 1.091 1.00 0.00 O ATOM 0 H GLY A 35 -4.254 7.261 2.802 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -6.454 6.782 3.576 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -7.077 8.154 2.681 1.00 0.00 H new ATOM 487 N ARG A 36 -5.591 5.870 0.889 1.00 0.00 N ATOM 488 CA ARG A 36 -5.745 4.981 -0.256 1.00 0.00 C ATOM 489 C ARG A 36 -5.649 3.520 0.174 1.00 0.00 C ATOM 490 O ARG A 36 -4.899 3.180 1.088 1.00 0.00 O ATOM 491 CB ARG A 36 -4.679 5.284 -1.310 1.00 0.00 C ATOM 492 CG ARG A 36 -5.025 6.465 -2.203 1.00 0.00 C ATOM 493 CD ARG A 36 -4.426 6.307 -3.592 1.00 0.00 C ATOM 494 NE ARG A 36 -4.287 7.590 -4.277 1.00 0.00 N ATOM 495 CZ ARG A 36 -4.163 7.710 -5.594 1.00 0.00 C ATOM 496 NH1 ARG A 36 -4.160 6.630 -6.364 1.00 0.00 N ATOM 497 NH2 ARG A 36 -4.042 8.911 -6.143 1.00 0.00 N ATOM 0 H ARG A 36 -4.626 6.005 1.192 1.00 0.00 H new ATOM 0 HA ARG A 36 -6.732 5.151 -0.687 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -3.731 5.483 -0.810 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -4.532 4.400 -1.931 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -6.108 6.559 -2.281 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -4.657 7.386 -1.750 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -3.449 5.830 -3.513 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -5.057 5.645 -4.186 1.00 0.00 H new ATOM 0 HE ARG A 36 -4.285 8.440 -3.713 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -4.253 5.705 -5.945 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -4.065 6.725 -7.375 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -4.044 9.744 -5.554 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -3.947 9.002 -7.154 1.00 0.00 H new ATOM 511 N GLN A 37 -6.415 2.661 -0.492 1.00 0.00 N ATOM 512 CA GLN A 37 -6.417 1.237 -0.178 1.00 0.00 C ATOM 513 C GLN A 37 -5.318 0.509 -0.945 1.00 0.00 C ATOM 514 O GLN A 37 -5.213 0.630 -2.166 1.00 0.00 O ATOM 515 CB GLN A 37 -7.778 0.623 -0.508 1.00 0.00 C ATOM 516 CG GLN A 37 -8.952 1.398 0.068 1.00 0.00 C ATOM 517 CD GLN A 37 -10.211 0.561 0.170 1.00 0.00 C ATOM 518 OE1 GLN A 37 -10.945 0.403 -0.806 1.00 0.00 O ATOM 519 NE2 GLN A 37 -10.469 0.020 1.354 1.00 0.00 N ATOM 0 H GLN A 37 -7.042 2.926 -1.252 1.00 0.00 H new ATOM 0 HA GLN A 37 -6.225 1.125 0.889 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -7.888 0.565 -1.591 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -7.807 -0.399 -0.130 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -8.686 1.770 1.058 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -9.149 2.269 -0.557 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -9.833 0.177 2.136 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -11.303 -0.553 1.482 1.00 0.00 H new ATOM 528 N VAL A 38 -4.499 -0.247 -0.221 1.00 0.00 N ATOM 529 CA VAL A 38 -3.408 -0.996 -0.833 1.00 0.00 C ATOM 530 C VAL A 38 -3.372 -2.432 -0.321 1.00 0.00 C ATOM 531 O VAL A 38 -3.272 -2.671 0.882 1.00 0.00 O ATOM 532 CB VAL A 38 -2.047 -0.330 -0.557 1.00 0.00 C ATOM 533 CG1 VAL A 38 -0.933 -1.071 -1.281 1.00 0.00 C ATOM 534 CG2 VAL A 38 -2.078 1.135 -0.967 1.00 0.00 C ATOM 0 H VAL A 38 -4.570 -0.357 0.791 1.00 0.00 H new ATOM 0 HA VAL A 38 -3.591 -1.001 -1.908 1.00 0.00 H new ATOM 0 HB VAL A 38 -1.848 -0.380 0.514 1.00 0.00 H new ATOM 0 HG11 VAL A 38 0.021 -0.586 -1.074 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -0.898 -2.104 -0.934 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -1.123 -1.055 -2.354 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -1.108 1.590 -0.765 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -2.299 1.210 -2.032 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -2.849 1.656 -0.398 1.00 0.00 H new ATOM 544 N SER A 39 -3.453 -3.385 -1.244 1.00 0.00 N ATOM 545 CA SER A 39 -3.433 -4.798 -0.887 1.00 0.00 C ATOM 546 C SER A 39 -2.008 -5.269 -0.612 1.00 0.00 C ATOM 547 O SER A 39 -1.045 -4.705 -1.131 1.00 0.00 O ATOM 548 CB SER A 39 -4.053 -5.638 -2.006 1.00 0.00 C ATOM 549 OG SER A 39 -3.441 -5.356 -3.253 1.00 0.00 O ATOM 0 H SER A 39 -3.533 -3.204 -2.245 1.00 0.00 H new ATOM 0 HA SER A 39 -4.021 -4.926 0.022 1.00 0.00 H new ATOM 0 HB2 SER A 39 -3.942 -6.697 -1.774 1.00 0.00 H new ATOM 0 HB3 SER A 39 -5.122 -5.435 -2.068 1.00 0.00 H new ATOM 0 HG SER A 39 -3.853 -5.906 -3.951 1.00 0.00 H new ATOM 555 N ARG A 40 -1.883 -6.307 0.209 1.00 0.00 N ATOM 556 CA ARG A 40 -0.576 -6.854 0.555 1.00 0.00 C ATOM 557 C ARG A 40 0.006 -7.649 -0.610 1.00 0.00 C ATOM 558 O ARG A 40 1.071 -7.319 -1.129 1.00 0.00 O ATOM 559 CB ARG A 40 -0.685 -7.747 1.792 1.00 0.00 C ATOM 560 CG ARG A 40 -1.261 -7.037 3.007 1.00 0.00 C ATOM 561 CD ARG A 40 -0.711 -7.613 4.302 1.00 0.00 C ATOM 562 NE ARG A 40 -1.208 -8.963 4.555 1.00 0.00 N ATOM 563 CZ ARG A 40 -2.398 -9.220 5.086 1.00 0.00 C ATOM 564 NH1 ARG A 40 -3.209 -8.225 5.417 1.00 0.00 N ATOM 565 NH2 ARG A 40 -2.779 -10.475 5.286 1.00 0.00 N ATOM 0 H ARG A 40 -2.670 -6.786 0.647 1.00 0.00 H new ATOM 0 HA ARG A 40 0.092 -6.021 0.774 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.310 -8.608 1.554 1.00 0.00 H new ATOM 0 HB3 ARG A 40 0.304 -8.131 2.041 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -1.028 -5.974 2.953 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -2.347 -7.126 3.001 1.00 0.00 H new ATOM 0 HD2 ARG A 40 0.378 -7.630 4.258 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -0.986 -6.964 5.133 1.00 0.00 H new ATOM 0 HE ARG A 40 -0.609 -9.751 4.311 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -2.920 -7.259 5.264 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -4.122 -8.426 5.825 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -2.158 -11.243 5.032 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -3.693 -10.672 5.694 1.00 0.00 H new ATOM 579 N GLY A 41 -0.701 -8.700 -1.015 1.00 0.00 N ATOM 580 CA GLY A 41 -0.239 -9.527 -2.114 1.00 0.00 C ATOM 581 C GLY A 41 0.639 -10.672 -1.650 1.00 0.00 C ATOM 582 O GLY A 41 1.046 -10.739 -0.490 1.00 0.00 O ATOM 0 H GLY A 41 -1.586 -8.993 -0.601 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -1.100 -9.927 -2.650 1.00 0.00 H new ATOM 0 HA3 GLY A 41 0.317 -8.910 -2.820 1.00 0.00 H new ATOM 586 N PRO A 42 0.941 -11.602 -2.568 1.00 0.00 N ATOM 587 CA PRO A 42 1.777 -12.767 -2.269 1.00 0.00 C ATOM 588 C PRO A 42 3.235 -12.389 -2.030 1.00 0.00 C ATOM 589 O PRO A 42 4.004 -12.214 -2.974 1.00 0.00 O ATOM 590 CB PRO A 42 1.648 -13.629 -3.528 1.00 0.00 C ATOM 591 CG PRO A 42 1.314 -12.666 -4.614 1.00 0.00 C ATOM 592 CD PRO A 42 0.489 -11.585 -3.970 1.00 0.00 C ATOM 0 HA PRO A 42 1.461 -13.271 -1.356 1.00 0.00 H new ATOM 0 HB2 PRO A 42 2.576 -14.160 -3.741 1.00 0.00 H new ATOM 0 HB3 PRO A 42 0.869 -14.383 -3.414 1.00 0.00 H new ATOM 0 HG2 PRO A 42 2.218 -12.253 -5.061 1.00 0.00 H new ATOM 0 HG3 PRO A 42 0.759 -13.157 -5.413 1.00 0.00 H new ATOM 0 HD2 PRO A 42 0.662 -10.615 -4.437 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -0.578 -11.792 -4.051 1.00 0.00 H new ATOM 600 N GLY A 43 3.609 -12.265 -0.760 1.00 0.00 N ATOM 601 CA GLY A 43 4.974 -11.908 -0.420 1.00 0.00 C ATOM 602 C GLY A 43 5.050 -10.676 0.459 1.00 0.00 C ATOM 603 O GLY A 43 5.831 -9.762 0.194 1.00 0.00 O ATOM 0 H GLY A 43 2.991 -12.405 0.039 1.00 0.00 H new ATOM 0 HA2 GLY A 43 5.448 -12.745 0.092 1.00 0.00 H new ATOM 0 HA3 GLY A 43 5.539 -11.733 -1.335 1.00 0.00 H new ATOM 607 N VAL A 44 4.234 -10.648 1.508 1.00 0.00 N ATOM 608 CA VAL A 44 4.211 -9.518 2.429 1.00 0.00 C ATOM 609 C VAL A 44 4.937 -9.853 3.727 1.00 0.00 C ATOM 610 O VAL A 44 5.200 -11.018 4.021 1.00 0.00 O ATOM 611 CB VAL A 44 2.768 -9.090 2.756 1.00 0.00 C ATOM 612 CG1 VAL A 44 2.111 -10.095 3.688 1.00 0.00 C ATOM 613 CG2 VAL A 44 2.752 -7.696 3.365 1.00 0.00 C ATOM 0 H VAL A 44 3.580 -11.395 1.741 1.00 0.00 H new ATOM 0 HA VAL A 44 4.723 -8.694 1.932 1.00 0.00 H new ATOM 0 HB VAL A 44 2.196 -9.064 1.829 1.00 0.00 H new ATOM 0 HG11 VAL A 44 1.092 -9.776 3.908 1.00 0.00 H new ATOM 0 HG12 VAL A 44 2.089 -11.074 3.210 1.00 0.00 H new ATOM 0 HG13 VAL A 44 2.680 -10.157 4.616 1.00 0.00 H new ATOM 0 HG21 VAL A 44 1.725 -7.409 3.590 1.00 0.00 H new ATOM 0 HG22 VAL A 44 3.339 -7.693 4.283 1.00 0.00 H new ATOM 0 HG23 VAL A 44 3.181 -6.985 2.658 1.00 0.00 H new ATOM 623 N ASN A 45 5.258 -8.821 4.502 1.00 0.00 N ATOM 624 CA ASN A 45 5.954 -9.006 5.771 1.00 0.00 C ATOM 625 C ASN A 45 7.123 -9.972 5.614 1.00 0.00 C ATOM 626 O ASN A 45 7.341 -10.843 6.457 1.00 0.00 O ATOM 627 CB ASN A 45 4.987 -9.526 6.836 1.00 0.00 C ATOM 628 CG ASN A 45 4.384 -10.867 6.464 1.00 0.00 C ATOM 629 OD1 ASN A 45 3.288 -10.935 5.908 1.00 0.00 O ATOM 630 ND2 ASN A 45 5.100 -11.943 6.770 1.00 0.00 N ATOM 0 H ASN A 45 5.048 -7.849 4.274 1.00 0.00 H new ATOM 0 HA ASN A 45 6.345 -8.039 6.087 1.00 0.00 H new ATOM 0 HB2 ASN A 45 5.513 -9.618 7.786 1.00 0.00 H new ATOM 0 HB3 ASN A 45 4.188 -8.800 6.983 1.00 0.00 H new ATOM 0 HD21 ASN A 45 4.746 -12.872 6.544 1.00 0.00 H new ATOM 0 HD22 ASN A 45 6.004 -11.840 7.231 1.00 0.00 H new ATOM 637 N VAL A 46 7.875 -9.813 4.529 1.00 0.00 N ATOM 638 CA VAL A 46 9.023 -10.670 4.261 1.00 0.00 C ATOM 639 C VAL A 46 10.287 -9.844 4.050 1.00 0.00 C ATOM 640 O VAL A 46 11.365 -10.208 4.517 1.00 0.00 O ATOM 641 CB VAL A 46 8.788 -11.554 3.023 1.00 0.00 C ATOM 642 CG1 VAL A 46 10.056 -12.312 2.658 1.00 0.00 C ATOM 643 CG2 VAL A 46 7.634 -12.516 3.267 1.00 0.00 C ATOM 0 H VAL A 46 7.709 -9.098 3.821 1.00 0.00 H new ATOM 0 HA VAL A 46 9.151 -11.309 5.134 1.00 0.00 H new ATOM 0 HB VAL A 46 8.524 -10.910 2.184 1.00 0.00 H new ATOM 0 HG11 VAL A 46 9.870 -12.931 1.781 1.00 0.00 H new ATOM 0 HG12 VAL A 46 10.854 -11.602 2.439 1.00 0.00 H new ATOM 0 HG13 VAL A 46 10.354 -12.946 3.493 1.00 0.00 H new ATOM 0 HG21 VAL A 46 7.482 -13.133 2.382 1.00 0.00 H new ATOM 0 HG22 VAL A 46 7.867 -13.155 4.119 1.00 0.00 H new ATOM 0 HG23 VAL A 46 6.726 -11.950 3.475 1.00 0.00 H new ATOM 653 N GLY A 47 10.147 -8.728 3.341 1.00 0.00 N ATOM 654 CA GLY A 47 11.285 -7.867 3.079 1.00 0.00 C ATOM 655 C GLY A 47 10.889 -6.412 2.926 1.00 0.00 C ATOM 656 O GLY A 47 11.389 -5.545 3.644 1.00 0.00 O ATOM 0 H GLY A 47 9.265 -8.405 2.943 1.00 0.00 H new ATOM 0 HA2 GLY A 47 12.003 -7.961 3.894 1.00 0.00 H new ATOM 0 HA3 GLY A 47 11.788 -8.201 2.171 1.00 0.00 H new ATOM 660 N THR A 48 9.989 -6.141 1.986 1.00 0.00 N ATOM 661 CA THR A 48 9.527 -4.781 1.739 1.00 0.00 C ATOM 662 C THR A 48 8.006 -4.719 1.675 1.00 0.00 C ATOM 663 O THR A 48 7.415 -4.796 0.597 1.00 0.00 O ATOM 664 CB THR A 48 10.108 -4.221 0.426 1.00 0.00 C ATOM 665 OG1 THR A 48 11.530 -4.384 0.411 1.00 0.00 O ATOM 666 CG2 THR A 48 9.759 -2.749 0.265 1.00 0.00 C ATOM 0 H THR A 48 9.565 -6.846 1.383 1.00 0.00 H new ATOM 0 HA THR A 48 9.877 -4.172 2.573 1.00 0.00 H new ATOM 0 HB THR A 48 9.671 -4.775 -0.405 1.00 0.00 H new ATOM 0 HG1 THR A 48 11.891 -4.027 -0.427 1.00 0.00 H new ATOM 0 HG21 THR A 48 10.180 -2.375 -0.669 1.00 0.00 H new ATOM 0 HG22 THR A 48 8.675 -2.632 0.248 1.00 0.00 H new ATOM 0 HG23 THR A 48 10.172 -2.184 1.101 1.00 0.00 H new ATOM 674 N THR A 49 7.374 -4.579 2.837 1.00 0.00 N ATOM 675 CA THR A 49 5.921 -4.508 2.913 1.00 0.00 C ATOM 676 C THR A 49 5.347 -3.718 1.742 1.00 0.00 C ATOM 677 O THR A 49 5.734 -2.575 1.503 1.00 0.00 O ATOM 678 CB THR A 49 5.458 -3.858 4.231 1.00 0.00 C ATOM 679 OG1 THR A 49 6.423 -4.102 5.261 1.00 0.00 O ATOM 680 CG2 THR A 49 4.104 -4.404 4.658 1.00 0.00 C ATOM 0 H THR A 49 7.847 -4.513 3.738 1.00 0.00 H new ATOM 0 HA THR A 49 5.552 -5.533 2.872 1.00 0.00 H new ATOM 0 HB THR A 49 5.363 -2.784 4.068 1.00 0.00 H new ATOM 0 HG1 THR A 49 7.001 -3.317 5.360 1.00 0.00 H new ATOM 0 HG21 THR A 49 3.798 -3.930 5.591 1.00 0.00 H new ATOM 0 HG22 THR A 49 3.366 -4.192 3.884 1.00 0.00 H new ATOM 0 HG23 THR A 49 4.176 -5.482 4.805 1.00 0.00 H new ATOM 688 N ALA A 50 4.422 -4.336 1.015 1.00 0.00 N ATOM 689 CA ALA A 50 3.793 -3.689 -0.130 1.00 0.00 C ATOM 690 C ALA A 50 3.513 -2.217 0.156 1.00 0.00 C ATOM 691 O ALA A 50 3.556 -1.380 -0.746 1.00 0.00 O ATOM 692 CB ALA A 50 2.505 -4.410 -0.502 1.00 0.00 C ATOM 0 H ALA A 50 4.092 -5.283 1.198 1.00 0.00 H new ATOM 0 HA ALA A 50 4.484 -3.744 -0.971 1.00 0.00 H new ATOM 0 HB1 ALA A 50 2.046 -3.916 -1.358 1.00 0.00 H new ATOM 0 HB2 ALA A 50 2.729 -5.446 -0.757 1.00 0.00 H new ATOM 0 HB3 ALA A 50 1.817 -4.385 0.343 1.00 0.00 H new ATOM 698 N LEU A 51 3.226 -1.909 1.416 1.00 0.00 N ATOM 699 CA LEU A 51 2.939 -0.537 1.821 1.00 0.00 C ATOM 700 C LEU A 51 4.151 0.362 1.599 1.00 0.00 C ATOM 701 O LEU A 51 4.023 1.481 1.103 1.00 0.00 O ATOM 702 CB LEU A 51 2.521 -0.496 3.292 1.00 0.00 C ATOM 703 CG LEU A 51 1.518 -1.561 3.735 1.00 0.00 C ATOM 704 CD1 LEU A 51 1.370 -1.558 5.249 1.00 0.00 C ATOM 705 CD2 LEU A 51 0.170 -1.336 3.065 1.00 0.00 C ATOM 0 H LEU A 51 3.186 -2.590 2.174 1.00 0.00 H new ATOM 0 HA LEU A 51 2.119 -0.167 1.206 1.00 0.00 H new ATOM 0 HB2 LEU A 51 3.416 -0.591 3.906 1.00 0.00 H new ATOM 0 HB3 LEU A 51 2.094 0.485 3.500 1.00 0.00 H new ATOM 0 HG LEU A 51 1.895 -2.537 3.429 1.00 0.00 H new ATOM 0 HD11 LEU A 51 0.652 -2.323 5.546 1.00 0.00 H new ATOM 0 HD12 LEU A 51 2.335 -1.768 5.709 1.00 0.00 H new ATOM 0 HD13 LEU A 51 1.016 -0.581 5.578 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -0.531 -2.103 3.392 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -0.213 -0.353 3.340 1.00 0.00 H new ATOM 0 HD23 LEU A 51 0.288 -1.390 1.983 1.00 0.00 H new ATOM 717 N TRP A 52 5.325 -0.137 1.968 1.00 0.00 N ATOM 718 CA TRP A 52 6.561 0.621 1.807 1.00 0.00 C ATOM 719 C TRP A 52 6.692 1.154 0.385 1.00 0.00 C ATOM 720 O TRP A 52 7.108 2.293 0.173 1.00 0.00 O ATOM 721 CB TRP A 52 7.768 -0.254 2.150 1.00 0.00 C ATOM 722 CG TRP A 52 8.035 -0.348 3.621 1.00 0.00 C ATOM 723 CD1 TRP A 52 7.764 -1.408 4.438 1.00 0.00 C ATOM 724 CD2 TRP A 52 8.625 0.659 4.451 1.00 0.00 C ATOM 725 NE1 TRP A 52 8.149 -1.121 5.725 1.00 0.00 N ATOM 726 CE2 TRP A 52 8.681 0.141 5.760 1.00 0.00 C ATOM 727 CE3 TRP A 52 9.112 1.948 4.216 1.00 0.00 C ATOM 728 CZ2 TRP A 52 9.203 0.867 6.826 1.00 0.00 C ATOM 729 CZ3 TRP A 52 9.630 2.667 5.276 1.00 0.00 C ATOM 730 CH2 TRP A 52 9.674 2.126 6.567 1.00 0.00 C ATOM 0 H TRP A 52 5.447 -1.062 2.380 1.00 0.00 H new ATOM 0 HA TRP A 52 6.529 1.469 2.491 1.00 0.00 H new ATOM 0 HB2 TRP A 52 7.606 -1.256 1.753 1.00 0.00 H new ATOM 0 HB3 TRP A 52 8.651 0.147 1.653 1.00 0.00 H new ATOM 0 HD1 TRP A 52 7.313 -2.336 4.119 1.00 0.00 H new ATOM 0 HE1 TRP A 52 8.054 -1.746 6.525 1.00 0.00 H new ATOM 0 HE3 TRP A 52 9.084 2.374 3.224 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 9.235 0.452 7.823 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 10.008 3.664 5.106 1.00 0.00 H new ATOM 0 HH2 TRP A 52 10.087 2.713 7.374 1.00 0.00 H new ATOM 741 N LYS A 53 6.333 0.324 -0.589 1.00 0.00 N ATOM 742 CA LYS A 53 6.408 0.712 -1.992 1.00 0.00 C ATOM 743 C LYS A 53 5.520 1.921 -2.271 1.00 0.00 C ATOM 744 O LYS A 53 5.801 2.716 -3.169 1.00 0.00 O ATOM 745 CB LYS A 53 5.994 -0.457 -2.889 1.00 0.00 C ATOM 746 CG LYS A 53 7.127 -1.419 -3.197 1.00 0.00 C ATOM 747 CD LYS A 53 7.337 -2.414 -2.068 1.00 0.00 C ATOM 748 CE LYS A 53 6.506 -3.672 -2.272 1.00 0.00 C ATOM 749 NZ LYS A 53 7.143 -4.606 -3.241 1.00 0.00 N ATOM 0 H LYS A 53 5.987 -0.623 -0.432 1.00 0.00 H new ATOM 0 HA LYS A 53 7.440 0.983 -2.213 1.00 0.00 H new ATOM 0 HB2 LYS A 53 5.185 -1.005 -2.407 1.00 0.00 H new ATOM 0 HB3 LYS A 53 5.599 -0.063 -3.825 1.00 0.00 H new ATOM 0 HG2 LYS A 53 6.909 -1.956 -4.120 1.00 0.00 H new ATOM 0 HG3 LYS A 53 8.046 -0.858 -3.364 1.00 0.00 H new ATOM 0 HD2 LYS A 53 8.392 -2.680 -2.007 1.00 0.00 H new ATOM 0 HD3 LYS A 53 7.070 -1.950 -1.118 1.00 0.00 H new ATOM 0 HE2 LYS A 53 6.371 -4.177 -1.316 1.00 0.00 H new ATOM 0 HE3 LYS A 53 5.514 -3.398 -2.630 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 6.546 -5.450 -3.353 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 7.249 -4.133 -4.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 8.079 -4.888 -2.887 1.00 0.00 H new ATOM 763 N HIS A 54 4.449 2.053 -1.496 1.00 0.00 N ATOM 764 CA HIS A 54 3.521 3.167 -1.658 1.00 0.00 C ATOM 765 C HIS A 54 3.986 4.383 -0.863 1.00 0.00 C ATOM 766 O HIS A 54 3.788 5.524 -1.281 1.00 0.00 O ATOM 767 CB HIS A 54 2.117 2.758 -1.212 1.00 0.00 C ATOM 768 CG HIS A 54 1.118 3.871 -1.282 1.00 0.00 C ATOM 769 ND1 HIS A 54 0.575 4.322 -2.467 1.00 0.00 N ATOM 770 CD2 HIS A 54 0.561 4.624 -0.305 1.00 0.00 C ATOM 771 CE1 HIS A 54 -0.270 5.305 -2.216 1.00 0.00 C ATOM 772 NE2 HIS A 54 -0.298 5.508 -0.911 1.00 0.00 N ATOM 0 H HIS A 54 4.202 1.403 -0.750 1.00 0.00 H new ATOM 0 HA HIS A 54 3.495 3.434 -2.714 1.00 0.00 H new ATOM 0 HB2 HIS A 54 1.773 1.932 -1.835 1.00 0.00 H new ATOM 0 HB3 HIS A 54 2.164 2.387 -0.188 1.00 0.00 H new ATOM 0 HD2 HIS A 54 0.756 4.545 0.754 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -0.841 5.850 -2.953 1.00 0.00 H new ATOM 0 HE2 HIS A 54 -0.865 6.207 -0.432 1.00 0.00 H new ATOM 780 N LEU A 55 4.605 4.131 0.285 1.00 0.00 N ATOM 781 CA LEU A 55 5.098 5.205 1.140 1.00 0.00 C ATOM 782 C LEU A 55 6.279 5.919 0.491 1.00 0.00 C ATOM 783 O LEU A 55 6.324 7.148 0.440 1.00 0.00 O ATOM 784 CB LEU A 55 5.511 4.649 2.504 1.00 0.00 C ATOM 785 CG LEU A 55 4.375 4.149 3.397 1.00 0.00 C ATOM 786 CD1 LEU A 55 4.918 3.257 4.503 1.00 0.00 C ATOM 787 CD2 LEU A 55 3.603 5.321 3.985 1.00 0.00 C ATOM 0 H LEU A 55 4.777 3.192 0.645 1.00 0.00 H new ATOM 0 HA LEU A 55 4.292 5.926 1.277 1.00 0.00 H new ATOM 0 HB2 LEU A 55 6.208 3.827 2.343 1.00 0.00 H new ATOM 0 HB3 LEU A 55 6.054 5.426 3.042 1.00 0.00 H new ATOM 0 HG LEU A 55 3.691 3.560 2.786 1.00 0.00 H new ATOM 0 HD11 LEU A 55 4.095 2.911 5.128 1.00 0.00 H new ATOM 0 HD12 LEU A 55 5.425 2.399 4.062 1.00 0.00 H new ATOM 0 HD13 LEU A 55 5.624 3.822 5.112 1.00 0.00 H new ATOM 0 HD21 LEU A 55 2.798 4.946 4.618 1.00 0.00 H new ATOM 0 HD22 LEU A 55 4.276 5.938 4.581 1.00 0.00 H new ATOM 0 HD23 LEU A 55 3.181 5.920 3.178 1.00 0.00 H new ATOM 799 N LYS A 56 7.234 5.140 -0.007 1.00 0.00 N ATOM 800 CA LYS A 56 8.414 5.696 -0.657 1.00 0.00 C ATOM 801 C LYS A 56 8.088 6.160 -2.074 1.00 0.00 C ATOM 802 O LYS A 56 8.898 6.821 -2.722 1.00 0.00 O ATOM 803 CB LYS A 56 9.538 4.658 -0.695 1.00 0.00 C ATOM 804 CG LYS A 56 9.657 3.844 0.582 1.00 0.00 C ATOM 805 CD LYS A 56 10.094 2.417 0.295 1.00 0.00 C ATOM 806 CE LYS A 56 11.607 2.275 0.352 1.00 0.00 C ATOM 807 NZ LYS A 56 12.079 1.913 1.718 1.00 0.00 N ATOM 0 H LYS A 56 7.213 4.121 0.028 1.00 0.00 H new ATOM 0 HA LYS A 56 8.744 6.559 -0.078 1.00 0.00 H new ATOM 0 HB2 LYS A 56 9.368 3.982 -1.533 1.00 0.00 H new ATOM 0 HB3 LYS A 56 10.484 5.166 -0.882 1.00 0.00 H new ATOM 0 HG2 LYS A 56 10.375 4.318 1.251 1.00 0.00 H new ATOM 0 HG3 LYS A 56 8.698 3.835 1.099 1.00 0.00 H new ATOM 0 HD2 LYS A 56 9.637 1.743 1.019 1.00 0.00 H new ATOM 0 HD3 LYS A 56 9.736 2.117 -0.690 1.00 0.00 H new ATOM 0 HE2 LYS A 56 11.927 1.512 -0.357 1.00 0.00 H new ATOM 0 HE3 LYS A 56 12.072 3.212 0.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 13.115 1.826 1.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 11.796 2.654 2.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 11.656 1.007 2.003 1.00 0.00 H new ATOM 821 N SER A 57 6.896 5.809 -2.546 1.00 0.00 N ATOM 822 CA SER A 57 6.464 6.188 -3.887 1.00 0.00 C ATOM 823 C SER A 57 5.828 7.574 -3.881 1.00 0.00 C ATOM 824 O SER A 57 6.040 8.370 -4.796 1.00 0.00 O ATOM 825 CB SER A 57 5.471 5.161 -4.434 1.00 0.00 C ATOM 826 OG SER A 57 6.132 4.170 -5.202 1.00 0.00 O ATOM 0 H SER A 57 6.213 5.263 -2.021 1.00 0.00 H new ATOM 0 HA SER A 57 7.342 6.213 -4.532 1.00 0.00 H new ATOM 0 HB2 SER A 57 4.938 4.690 -3.608 1.00 0.00 H new ATOM 0 HB3 SER A 57 4.725 5.664 -5.049 1.00 0.00 H new ATOM 0 HG SER A 57 5.971 3.288 -4.806 1.00 0.00 H new ATOM 832 N MET A 58 5.047 7.856 -2.844 1.00 0.00 N ATOM 833 CA MET A 58 4.380 9.147 -2.718 1.00 0.00 C ATOM 834 C MET A 58 4.761 9.830 -1.408 1.00 0.00 C ATOM 835 O MET A 58 4.900 11.052 -1.351 1.00 0.00 O ATOM 836 CB MET A 58 2.862 8.971 -2.792 1.00 0.00 C ATOM 837 CG MET A 58 2.302 8.064 -1.708 1.00 0.00 C ATOM 838 SD MET A 58 0.630 8.522 -1.215 1.00 0.00 S ATOM 839 CE MET A 58 -0.143 8.756 -2.814 1.00 0.00 C ATOM 0 H MET A 58 4.860 7.208 -2.079 1.00 0.00 H new ATOM 0 HA MET A 58 4.706 9.778 -3.545 1.00 0.00 H new ATOM 0 HB2 MET A 58 2.387 9.949 -2.717 1.00 0.00 H new ATOM 0 HB3 MET A 58 2.599 8.563 -3.768 1.00 0.00 H new ATOM 0 HG2 MET A 58 2.302 7.034 -2.065 1.00 0.00 H new ATOM 0 HG3 MET A 58 2.956 8.099 -0.837 1.00 0.00 H new ATOM 0 HE1 MET A 58 -1.225 8.673 -2.711 1.00 0.00 H new ATOM 0 HE2 MET A 58 0.110 9.744 -3.199 1.00 0.00 H new ATOM 0 HE3 MET A 58 0.215 7.994 -3.506 1.00 0.00 H new ATOM 849 N HIS A 59 4.928 9.033 -0.357 1.00 0.00 N ATOM 850 CA HIS A 59 5.293 9.562 0.953 1.00 0.00 C ATOM 851 C HIS A 59 6.804 9.510 1.157 1.00 0.00 C ATOM 852 O HIS A 59 7.285 9.443 2.289 1.00 0.00 O ATOM 853 CB HIS A 59 4.590 8.774 2.058 1.00 0.00 C ATOM 854 CG HIS A 59 3.097 8.768 1.933 1.00 0.00 C ATOM 855 ND1 HIS A 59 2.235 7.758 1.670 1.00 0.00 N flip ATOM 856 CD2 HIS A 59 2.325 9.900 2.081 1.00 0.00 C flip ATOM 857 CE1 HIS A 59 0.971 8.293 1.665 1.00 0.00 C flip ATOM 858 NE2 HIS A 59 1.052 9.587 1.916 1.00 0.00 N flip ATOM 0 H HIS A 59 4.817 8.020 -0.387 1.00 0.00 H new ATOM 0 HA HIS A 59 4.973 10.603 1.000 1.00 0.00 H new ATOM 0 HB2 HIS A 59 4.951 7.746 2.046 1.00 0.00 H new ATOM 0 HB3 HIS A 59 4.864 9.197 3.025 1.00 0.00 H new ATOM 0 HD2 HIS A 59 2.702 10.889 2.298 1.00 0.00 H new ATOM 0 HE1 HIS A 59 0.058 7.745 1.485 1.00 0.00 H new ATOM 0 HE2 HIS A 59 0.266 10.234 1.973 1.00 0.00 H new ATOM 866 N ARG A 60 7.547 9.541 0.056 1.00 0.00 N ATOM 867 CA ARG A 60 9.003 9.496 0.115 1.00 0.00 C ATOM 868 C ARG A 60 9.543 10.573 1.051 1.00 0.00 C ATOM 869 O ARG A 60 10.510 10.349 1.777 1.00 0.00 O ATOM 870 CB ARG A 60 9.597 9.675 -1.284 1.00 0.00 C ATOM 871 CG ARG A 60 11.104 9.874 -1.284 1.00 0.00 C ATOM 872 CD ARG A 60 11.640 10.064 -2.695 1.00 0.00 C ATOM 873 NE ARG A 60 12.912 10.782 -2.704 1.00 0.00 N ATOM 874 CZ ARG A 60 13.685 10.893 -3.779 1.00 0.00 C ATOM 875 NH1 ARG A 60 13.317 10.336 -4.925 1.00 0.00 N ATOM 876 NH2 ARG A 60 14.829 11.562 -3.709 1.00 0.00 N ATOM 0 H ARG A 60 7.165 9.597 -0.888 1.00 0.00 H new ATOM 0 HA ARG A 60 9.296 8.521 0.505 1.00 0.00 H new ATOM 0 HB2 ARG A 60 9.354 8.800 -1.887 1.00 0.00 H new ATOM 0 HB3 ARG A 60 9.126 10.533 -1.763 1.00 0.00 H new ATOM 0 HG2 ARG A 60 11.358 10.743 -0.677 1.00 0.00 H new ATOM 0 HG3 ARG A 60 11.586 9.012 -0.823 1.00 0.00 H new ATOM 0 HD2 ARG A 60 11.770 9.091 -3.168 1.00 0.00 H new ATOM 0 HD3 ARG A 60 10.910 10.613 -3.290 1.00 0.00 H new ATOM 0 HE ARG A 60 13.224 11.222 -1.838 1.00 0.00 H new ATOM 0 HH11 ARG A 60 12.439 9.821 -4.983 1.00 0.00 H new ATOM 0 HH12 ARG A 60 13.912 10.423 -5.749 1.00 0.00 H new ATOM 0 HH21 ARG A 60 15.116 11.992 -2.829 1.00 0.00 H new ATOM 0 HH22 ARG A 60 15.422 11.647 -4.535 1.00 0.00 H new ATOM 890 N GLU A 61 8.911 11.743 1.026 1.00 0.00 N ATOM 891 CA GLU A 61 9.330 12.854 1.871 1.00 0.00 C ATOM 892 C GLU A 61 9.020 12.569 3.338 1.00 0.00 C ATOM 893 O GLU A 61 9.839 12.832 4.218 1.00 0.00 O ATOM 894 CB GLU A 61 8.636 14.146 1.434 1.00 0.00 C ATOM 895 CG GLU A 61 8.925 14.535 -0.007 1.00 0.00 C ATOM 896 CD GLU A 61 7.925 13.944 -0.982 1.00 0.00 C ATOM 897 OE1 GLU A 61 6.762 14.399 -0.986 1.00 0.00 O ATOM 898 OE2 GLU A 61 8.305 13.028 -1.740 1.00 0.00 O ATOM 0 H GLU A 61 8.108 11.945 0.430 1.00 0.00 H new ATOM 0 HA GLU A 61 10.408 12.974 1.762 1.00 0.00 H new ATOM 0 HB2 GLU A 61 7.560 14.031 1.562 1.00 0.00 H new ATOM 0 HB3 GLU A 61 8.950 14.957 2.091 1.00 0.00 H new ATOM 0 HG2 GLU A 61 8.915 15.621 -0.095 1.00 0.00 H new ATOM 0 HG3 GLU A 61 9.928 14.203 -0.275 1.00 0.00 H new ATOM 905 N GLU A 62 7.831 12.031 3.592 1.00 0.00 N ATOM 906 CA GLU A 62 7.412 11.712 4.951 1.00 0.00 C ATOM 907 C GLU A 62 8.327 10.659 5.569 1.00 0.00 C ATOM 908 O GLU A 62 8.543 10.642 6.782 1.00 0.00 O ATOM 909 CB GLU A 62 5.965 11.215 4.960 1.00 0.00 C ATOM 910 CG GLU A 62 5.529 10.635 6.295 1.00 0.00 C ATOM 911 CD GLU A 62 4.929 11.680 7.216 1.00 0.00 C ATOM 912 OE1 GLU A 62 5.172 12.883 6.987 1.00 0.00 O ATOM 913 OE2 GLU A 62 4.218 11.294 8.167 1.00 0.00 O ATOM 0 H GLU A 62 7.142 11.807 2.874 1.00 0.00 H new ATOM 0 HA GLU A 62 7.479 12.622 5.547 1.00 0.00 H new ATOM 0 HB2 GLU A 62 5.304 12.042 4.699 1.00 0.00 H new ATOM 0 HB3 GLU A 62 5.846 10.456 4.187 1.00 0.00 H new ATOM 0 HG2 GLU A 62 4.798 9.845 6.123 1.00 0.00 H new ATOM 0 HG3 GLU A 62 6.387 10.174 6.784 1.00 0.00 H new ATOM 920 N LEU A 63 8.863 9.782 4.728 1.00 0.00 N ATOM 921 CA LEU A 63 9.755 8.725 5.190 1.00 0.00 C ATOM 922 C LEU A 63 11.150 9.274 5.474 1.00 0.00 C ATOM 923 O LEU A 63 11.636 9.204 6.602 1.00 0.00 O ATOM 924 CB LEU A 63 9.837 7.608 4.148 1.00 0.00 C ATOM 925 CG LEU A 63 8.523 6.897 3.821 1.00 0.00 C ATOM 926 CD1 LEU A 63 8.756 5.780 2.816 1.00 0.00 C ATOM 927 CD2 LEU A 63 7.882 6.351 5.089 1.00 0.00 C ATOM 0 H LEU A 63 8.695 9.782 3.722 1.00 0.00 H new ATOM 0 HA LEU A 63 9.348 8.320 6.117 1.00 0.00 H new ATOM 0 HB2 LEU A 63 10.239 8.028 3.226 1.00 0.00 H new ATOM 0 HB3 LEU A 63 10.552 6.864 4.498 1.00 0.00 H new ATOM 0 HG LEU A 63 7.841 7.622 3.376 1.00 0.00 H new ATOM 0 HD11 LEU A 63 7.810 5.286 2.596 1.00 0.00 H new ATOM 0 HD12 LEU A 63 9.170 6.197 1.898 1.00 0.00 H new ATOM 0 HD13 LEU A 63 9.455 5.055 3.233 1.00 0.00 H new ATOM 0 HD21 LEU A 63 6.948 5.848 4.837 1.00 0.00 H new ATOM 0 HD22 LEU A 63 8.560 5.641 5.563 1.00 0.00 H new ATOM 0 HD23 LEU A 63 7.678 7.172 5.776 1.00 0.00 H new ATOM 939 N GLU A 64 11.786 9.821 4.443 1.00 0.00 N ATOM 940 CA GLU A 64 13.124 10.384 4.583 1.00 0.00 C ATOM 941 C GLU A 64 13.169 11.403 5.718 1.00 0.00 C ATOM 942 O GLU A 64 14.018 11.324 6.606 1.00 0.00 O ATOM 943 CB GLU A 64 13.565 11.042 3.274 1.00 0.00 C ATOM 944 CG GLU A 64 13.825 10.050 2.153 1.00 0.00 C ATOM 945 CD GLU A 64 14.467 10.697 0.940 1.00 0.00 C ATOM 946 OE1 GLU A 64 14.108 11.851 0.624 1.00 0.00 O ATOM 947 OE2 GLU A 64 15.328 10.050 0.308 1.00 0.00 O ATOM 0 H GLU A 64 11.397 9.886 3.502 1.00 0.00 H new ATOM 0 HA GLU A 64 13.809 9.570 4.820 1.00 0.00 H new ATOM 0 HB2 GLU A 64 12.797 11.746 2.954 1.00 0.00 H new ATOM 0 HB3 GLU A 64 14.472 11.620 3.455 1.00 0.00 H new ATOM 0 HG2 GLU A 64 14.472 9.253 2.520 1.00 0.00 H new ATOM 0 HG3 GLU A 64 12.884 9.586 1.858 1.00 0.00 H new ATOM 954 N LYS A 65 12.250 12.361 5.682 1.00 0.00 N ATOM 955 CA LYS A 65 12.182 13.397 6.706 1.00 0.00 C ATOM 956 C LYS A 65 12.319 12.793 8.100 1.00 0.00 C ATOM 957 O LYS A 65 12.851 13.427 9.012 1.00 0.00 O ATOM 958 CB LYS A 65 10.863 14.165 6.598 1.00 0.00 C ATOM 959 CG LYS A 65 9.669 13.403 7.148 1.00 0.00 C ATOM 960 CD LYS A 65 8.493 14.327 7.416 1.00 0.00 C ATOM 961 CE LYS A 65 7.544 13.737 8.447 1.00 0.00 C ATOM 962 NZ LYS A 65 8.077 13.868 9.832 1.00 0.00 N ATOM 0 H LYS A 65 11.541 12.442 4.954 1.00 0.00 H new ATOM 0 HA LYS A 65 13.010 14.087 6.545 1.00 0.00 H new ATOM 0 HB2 LYS A 65 10.958 15.110 7.132 1.00 0.00 H new ATOM 0 HB3 LYS A 65 10.678 14.408 5.552 1.00 0.00 H new ATOM 0 HG2 LYS A 65 9.372 12.630 6.439 1.00 0.00 H new ATOM 0 HG3 LYS A 65 9.953 12.897 8.071 1.00 0.00 H new ATOM 0 HD2 LYS A 65 8.860 15.291 7.767 1.00 0.00 H new ATOM 0 HD3 LYS A 65 7.954 14.510 6.487 1.00 0.00 H new ATOM 0 HE2 LYS A 65 6.579 14.239 8.381 1.00 0.00 H new ATOM 0 HE3 LYS A 65 7.372 12.684 8.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 7.730 13.079 10.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 9.117 13.849 9.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 7.757 14.768 10.243 1.00 0.00 H new ATOM 976 N SER A 66 11.837 11.565 8.258 1.00 0.00 N ATOM 977 CA SER A 66 11.903 10.877 9.542 1.00 0.00 C ATOM 978 C SER A 66 13.203 10.088 9.669 1.00 0.00 C ATOM 979 O SER A 66 13.949 10.251 10.634 1.00 0.00 O ATOM 980 CB SER A 66 10.706 9.938 9.704 1.00 0.00 C ATOM 981 OG SER A 66 10.522 9.576 11.062 1.00 0.00 O ATOM 0 H SER A 66 11.396 11.026 7.513 1.00 0.00 H new ATOM 0 HA SER A 66 11.875 11.629 10.331 1.00 0.00 H new ATOM 0 HB2 SER A 66 9.805 10.424 9.329 1.00 0.00 H new ATOM 0 HB3 SER A 66 10.859 9.042 9.103 1.00 0.00 H new ATOM 0 HG SER A 66 9.750 8.977 11.139 1.00 0.00 H new ATOM 987 N GLY A 67 13.467 9.232 8.687 1.00 0.00 N ATOM 988 CA GLY A 67 14.677 8.430 8.707 1.00 0.00 C ATOM 989 C GLY A 67 14.437 7.008 8.241 1.00 0.00 C ATOM 990 O GLY A 67 15.088 6.075 8.711 1.00 0.00 O ATOM 0 H GLY A 67 12.865 9.079 7.878 1.00 0.00 H new ATOM 0 HA2 GLY A 67 15.429 8.896 8.070 1.00 0.00 H new ATOM 0 HA3 GLY A 67 15.082 8.414 9.719 1.00 0.00 H new ATOM 994 N HIS A 68 13.498 6.840 7.315 1.00 0.00 N ATOM 995 CA HIS A 68 13.173 5.520 6.786 1.00 0.00 C ATOM 996 C HIS A 68 13.488 5.440 5.295 1.00 0.00 C ATOM 997 O HIS A 68 12.765 4.801 4.531 1.00 0.00 O ATOM 998 CB HIS A 68 11.697 5.201 7.025 1.00 0.00 C ATOM 999 CG HIS A 68 11.323 5.148 8.474 1.00 0.00 C ATOM 1000 ND1 HIS A 68 12.020 4.406 9.405 1.00 0.00 N ATOM 1001 CD2 HIS A 68 10.318 5.750 9.152 1.00 0.00 C ATOM 1002 CE1 HIS A 68 11.460 4.554 10.592 1.00 0.00 C ATOM 1003 NE2 HIS A 68 10.425 5.365 10.466 1.00 0.00 N ATOM 0 H HIS A 68 12.949 7.601 6.916 1.00 0.00 H new ATOM 0 HA HIS A 68 13.785 4.785 7.309 1.00 0.00 H new ATOM 0 HB2 HIS A 68 11.086 5.954 6.528 1.00 0.00 H new ATOM 0 HB3 HIS A 68 11.461 4.243 6.562 1.00 0.00 H new ATOM 0 HD2 HIS A 68 9.571 6.410 8.737 1.00 0.00 H new ATOM 0 HE1 HIS A 68 11.792 4.091 11.509 1.00 0.00 H new ATOM 0 HE2 HIS A 68 9.806 5.658 11.222 1.00 0.00 H new ATOM 1011 N GLY A 69 14.573 6.092 4.888 1.00 0.00 N ATOM 1012 CA GLY A 69 14.964 6.082 3.491 1.00 0.00 C ATOM 1013 C GLY A 69 15.512 4.739 3.052 1.00 0.00 C ATOM 1014 O GLY A 69 14.977 4.112 2.139 1.00 0.00 O ATOM 0 H GLY A 69 15.188 6.627 5.501 1.00 0.00 H new ATOM 0 HA2 GLY A 69 14.103 6.339 2.874 1.00 0.00 H new ATOM 0 HA3 GLY A 69 15.718 6.851 3.322 1.00 0.00 H new ATOM 1018 N GLN A 70 16.584 4.299 3.702 1.00 0.00 N ATOM 1019 CA GLN A 70 17.207 3.022 3.371 1.00 0.00 C ATOM 1020 C GLN A 70 16.763 1.932 4.342 1.00 0.00 C ATOM 1021 O GLN A 70 17.524 1.519 5.217 1.00 0.00 O ATOM 1022 CB GLN A 70 18.731 3.153 3.395 1.00 0.00 C ATOM 1023 CG GLN A 70 19.254 3.967 4.567 1.00 0.00 C ATOM 1024 CD GLN A 70 19.173 5.460 4.324 1.00 0.00 C ATOM 1025 OE1 GLN A 70 18.335 6.151 4.905 1.00 0.00 O ATOM 1026 NE2 GLN A 70 20.045 5.968 3.461 1.00 0.00 N ATOM 0 H GLN A 70 17.039 4.807 4.460 1.00 0.00 H new ATOM 0 HA GLN A 70 16.889 2.740 2.367 1.00 0.00 H new ATOM 0 HB2 GLN A 70 19.172 2.157 3.430 1.00 0.00 H new ATOM 0 HB3 GLN A 70 19.062 3.616 2.465 1.00 0.00 H new ATOM 0 HG2 GLN A 70 18.683 3.717 5.461 1.00 0.00 H new ATOM 0 HG3 GLN A 70 20.290 3.691 4.763 1.00 0.00 H new ATOM 0 HE21 GLN A 70 20.722 5.359 3.002 1.00 0.00 H new ATOM 0 HE22 GLN A 70 20.038 6.967 3.257 1.00 0.00 H new ATOM 1035 N SER A 71 15.527 1.471 4.181 1.00 0.00 N ATOM 1036 CA SER A 71 14.981 0.432 5.046 1.00 0.00 C ATOM 1037 C SER A 71 15.328 -0.955 4.514 1.00 0.00 C ATOM 1038 O SER A 71 15.811 -1.812 5.253 1.00 0.00 O ATOM 1039 CB SER A 71 13.462 0.581 5.161 1.00 0.00 C ATOM 1040 OG SER A 71 12.954 -0.188 6.237 1.00 0.00 O ATOM 0 H SER A 71 14.885 1.800 3.460 1.00 0.00 H new ATOM 0 HA SER A 71 15.426 0.545 6.034 1.00 0.00 H new ATOM 0 HB2 SER A 71 13.207 1.630 5.308 1.00 0.00 H new ATOM 0 HB3 SER A 71 12.991 0.265 4.230 1.00 0.00 H new ATOM 0 HG SER A 71 11.982 -0.074 6.290 1.00 0.00 H new