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 66 SER OG : rot -11:sc= 0.912 USER MOD Set 1.2: A 68 HIS : no HD1:sc= -6.14! C(o=-5.2!,f=-3.3!) USER MOD Set 2.1: A 31 CYS SG : rot 80:sc= 0.327 USER MOD Set 2.2: A 34 CYS SG : rot -50:sc= -0.648 USER MOD Set 2.3: A 54 HIS : no HD1:sc= 0.142 K(o=-6.9,f=-8) USER MOD Set 2.4: A 58 MET CE :methyl 162:sc= -0.0604 (180deg=-0.602) USER MOD Set 2.5: A 59 HIS : no HD1:sc= -6.64! C(o=-6.9!,f=-6.5!) USER MOD Set 3.1: A 15 HIS : no HD1:sc= -6.62! C(o=-6.6!,f=-10!) USER MOD Set 3.2: A 30 THR OG1 : rot 180:sc= 0 USER MOD Set 4.1: A 23 HIS : no HD1:sc= -0.0755 K(o=-2.9,f=-3.4) USER MOD Set 4.2: A 24 HIS : no HD1:sc= -2.86! C(o=-2.9!,f=-3.6!) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -2.83! C(o=-2.8!,f=-7.7!) USER MOD Single : A 27 GLN : amide:sc= -2.73! C(o=-2.7!,f=-4.7!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 87:sc= 0.26 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+ -123:sc= 0 (180deg=-0.494) USER MOD Single : A 70 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 71 SER OG : rot -59:sc= 0.264 USER MOD ----------------------------------------------------------------- ATOM 66 N SER A 8 7.867 -4.306 9.732 1.00 0.00 N ATOM 67 CA SER A 8 6.439 -4.057 9.572 1.00 0.00 C ATOM 68 C SER A 8 6.060 -2.691 10.134 1.00 0.00 C ATOM 69 O SER A 8 4.937 -2.489 10.597 1.00 0.00 O ATOM 70 CB SER A 8 5.628 -5.152 10.268 1.00 0.00 C ATOM 71 OG SER A 8 5.373 -6.234 9.390 1.00 0.00 O ATOM 0 HA SER A 8 6.210 -4.068 8.506 1.00 0.00 H new ATOM 0 HB2 SER A 8 6.170 -5.510 11.143 1.00 0.00 H new ATOM 0 HB3 SER A 8 4.684 -4.739 10.625 1.00 0.00 H new ATOM 0 HG SER A 8 4.855 -6.921 9.859 1.00 0.00 H new ATOM 77 N GLU A 9 7.004 -1.757 10.091 1.00 0.00 N ATOM 78 CA GLU A 9 6.769 -0.410 10.597 1.00 0.00 C ATOM 79 C GLU A 9 5.851 0.371 9.661 1.00 0.00 C ATOM 80 O GLU A 9 5.097 1.240 10.097 1.00 0.00 O ATOM 81 CB GLU A 9 8.095 0.334 10.766 1.00 0.00 C ATOM 82 CG GLU A 9 7.929 1.798 11.139 1.00 0.00 C ATOM 83 CD GLU A 9 9.145 2.632 10.785 1.00 0.00 C ATOM 84 OE1 GLU A 9 10.250 2.303 11.265 1.00 0.00 O ATOM 85 OE2 GLU A 9 8.992 3.614 10.028 1.00 0.00 O ATOM 0 H GLU A 9 7.939 -1.908 9.711 1.00 0.00 H new ATOM 0 HA GLU A 9 6.282 -0.495 11.568 1.00 0.00 H new ATOM 0 HB2 GLU A 9 8.685 -0.163 11.535 1.00 0.00 H new ATOM 0 HB3 GLU A 9 8.661 0.267 9.837 1.00 0.00 H new ATOM 0 HG2 GLU A 9 7.055 2.202 10.629 1.00 0.00 H new ATOM 0 HG3 GLU A 9 7.738 1.877 12.209 1.00 0.00 H new ATOM 92 N ALA A 10 5.921 0.053 8.372 1.00 0.00 N ATOM 93 CA ALA A 10 5.096 0.723 7.375 1.00 0.00 C ATOM 94 C ALA A 10 3.618 0.637 7.738 1.00 0.00 C ATOM 95 O ALA A 10 2.838 1.537 7.424 1.00 0.00 O ATOM 96 CB ALA A 10 5.339 0.121 5.999 1.00 0.00 C ATOM 0 H ALA A 10 6.540 -0.664 7.994 1.00 0.00 H new ATOM 0 HA ALA A 10 5.377 1.776 7.354 1.00 0.00 H new ATOM 0 HB1 ALA A 10 4.716 0.631 5.264 1.00 0.00 H new ATOM 0 HB2 ALA A 10 6.389 0.239 5.730 1.00 0.00 H new ATOM 0 HB3 ALA A 10 5.086 -0.939 6.016 1.00 0.00 H new ATOM 102 N TRP A 11 3.238 -0.450 8.400 1.00 0.00 N ATOM 103 CA TRP A 11 1.852 -0.653 8.805 1.00 0.00 C ATOM 104 C TRP A 11 1.338 0.540 9.604 1.00 0.00 C ATOM 105 O TRP A 11 0.140 0.822 9.613 1.00 0.00 O ATOM 106 CB TRP A 11 1.723 -1.932 9.634 1.00 0.00 C ATOM 107 CG TRP A 11 1.546 -3.165 8.800 1.00 0.00 C ATOM 108 CD1 TRP A 11 2.434 -4.193 8.658 1.00 0.00 C ATOM 109 CD2 TRP A 11 0.411 -3.497 7.993 1.00 0.00 C ATOM 110 NE1 TRP A 11 1.919 -5.144 7.810 1.00 0.00 N ATOM 111 CE2 TRP A 11 0.679 -4.742 7.390 1.00 0.00 C ATOM 112 CE3 TRP A 11 -0.806 -2.867 7.723 1.00 0.00 C ATOM 113 CZ2 TRP A 11 -0.225 -5.364 6.533 1.00 0.00 C ATOM 114 CZ3 TRP A 11 -1.703 -3.485 6.872 1.00 0.00 C ATOM 115 CH2 TRP A 11 -1.409 -4.724 6.286 1.00 0.00 C ATOM 0 H TRP A 11 3.870 -1.204 8.668 1.00 0.00 H new ATOM 0 HA TRP A 11 1.247 -0.751 7.904 1.00 0.00 H new ATOM 0 HB2 TRP A 11 2.612 -2.046 10.254 1.00 0.00 H new ATOM 0 HB3 TRP A 11 0.874 -1.834 10.310 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.398 -4.250 9.141 1.00 0.00 H new ATOM 0 HE1 TRP A 11 2.385 -6.009 7.537 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -1.042 -1.913 8.171 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 0.000 -6.318 6.079 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -2.646 -3.005 6.655 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -2.131 -5.182 5.627 1.00 0.00 H new ATOM 126 N GLU A 12 2.251 1.235 10.274 1.00 0.00 N ATOM 127 CA GLU A 12 1.888 2.397 11.077 1.00 0.00 C ATOM 128 C GLU A 12 1.208 3.461 10.218 1.00 0.00 C ATOM 129 O GLU A 12 0.580 4.384 10.737 1.00 0.00 O ATOM 130 CB GLU A 12 3.128 2.987 11.751 1.00 0.00 C ATOM 131 CG GLU A 12 3.818 2.026 12.705 1.00 0.00 C ATOM 132 CD GLU A 12 3.043 1.827 13.993 1.00 0.00 C ATOM 133 OE1 GLU A 12 2.291 2.746 14.381 1.00 0.00 O ATOM 134 OE2 GLU A 12 3.188 0.753 14.613 1.00 0.00 O ATOM 0 H GLU A 12 3.247 1.014 10.277 1.00 0.00 H new ATOM 0 HA GLU A 12 1.187 2.071 11.845 1.00 0.00 H new ATOM 0 HB2 GLU A 12 3.837 3.295 10.982 1.00 0.00 H new ATOM 0 HB3 GLU A 12 2.841 3.885 12.298 1.00 0.00 H new ATOM 0 HG2 GLU A 12 3.950 1.063 12.212 1.00 0.00 H new ATOM 0 HG3 GLU A 12 4.813 2.404 12.939 1.00 0.00 H new ATOM 141 N TYR A 13 1.339 3.323 8.904 1.00 0.00 N ATOM 142 CA TYR A 13 0.741 4.273 7.973 1.00 0.00 C ATOM 143 C TYR A 13 -0.430 3.640 7.227 1.00 0.00 C ATOM 144 O TYR A 13 -0.856 4.134 6.183 1.00 0.00 O ATOM 145 CB TYR A 13 1.788 4.769 6.975 1.00 0.00 C ATOM 146 CG TYR A 13 3.056 5.273 7.627 1.00 0.00 C ATOM 147 CD1 TYR A 13 3.187 6.605 7.999 1.00 0.00 C ATOM 148 CD2 TYR A 13 4.123 4.417 7.870 1.00 0.00 C ATOM 149 CE1 TYR A 13 4.343 7.070 8.595 1.00 0.00 C ATOM 150 CE2 TYR A 13 5.282 4.873 8.466 1.00 0.00 C ATOM 151 CZ TYR A 13 5.388 6.200 8.827 1.00 0.00 C ATOM 152 OH TYR A 13 6.542 6.658 9.420 1.00 0.00 O ATOM 0 H TYR A 13 1.854 2.563 8.459 1.00 0.00 H new ATOM 0 HA TYR A 13 0.367 5.120 8.548 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.039 3.958 6.291 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.355 5.569 6.375 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.371 7.289 7.819 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.045 3.377 7.588 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.428 8.109 8.878 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.102 4.194 8.649 1.00 0.00 H new ATOM 0 HH TYR A 13 7.178 5.918 9.513 1.00 0.00 H new ATOM 162 N PHE A 14 -0.946 2.543 7.771 1.00 0.00 N ATOM 163 CA PHE A 14 -2.068 1.841 7.158 1.00 0.00 C ATOM 164 C PHE A 14 -2.911 1.135 8.215 1.00 0.00 C ATOM 165 O PHE A 14 -2.410 0.756 9.274 1.00 0.00 O ATOM 166 CB PHE A 14 -1.561 0.824 6.132 1.00 0.00 C ATOM 167 CG PHE A 14 -0.751 1.440 5.027 1.00 0.00 C ATOM 168 CD1 PHE A 14 0.564 1.819 5.242 1.00 0.00 C ATOM 169 CD2 PHE A 14 -1.306 1.641 3.773 1.00 0.00 C ATOM 170 CE1 PHE A 14 1.312 2.386 4.228 1.00 0.00 C ATOM 171 CE2 PHE A 14 -0.563 2.207 2.755 1.00 0.00 C ATOM 172 CZ PHE A 14 0.747 2.581 2.982 1.00 0.00 C ATOM 0 H PHE A 14 -0.605 2.121 8.635 1.00 0.00 H new ATOM 0 HA PHE A 14 -2.693 2.578 6.653 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -0.954 0.076 6.643 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -2.414 0.301 5.699 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.010 1.669 6.214 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -2.330 1.352 3.590 1.00 0.00 H new ATOM 0 HE1 PHE A 14 2.336 2.676 4.409 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -1.007 2.357 1.782 1.00 0.00 H new ATOM 0 HZ PHE A 14 1.329 3.025 2.188 1.00 0.00 H new ATOM 182 N HIS A 15 -4.196 0.964 7.921 1.00 0.00 N ATOM 183 CA HIS A 15 -5.111 0.304 8.846 1.00 0.00 C ATOM 184 C HIS A 15 -5.995 -0.699 8.113 1.00 0.00 C ATOM 185 O HIS A 15 -6.592 -0.381 7.083 1.00 0.00 O ATOM 186 CB HIS A 15 -5.979 1.339 9.563 1.00 0.00 C ATOM 187 CG HIS A 15 -7.284 1.603 8.877 1.00 0.00 C ATOM 188 ND1 HIS A 15 -8.235 0.627 8.665 1.00 0.00 N ATOM 189 CD2 HIS A 15 -7.796 2.743 8.356 1.00 0.00 C ATOM 190 CE1 HIS A 15 -9.273 1.154 8.042 1.00 0.00 C ATOM 191 NE2 HIS A 15 -9.032 2.438 7.843 1.00 0.00 N ATOM 0 H HIS A 15 -4.627 1.273 7.050 1.00 0.00 H new ATOM 0 HA HIS A 15 -4.517 -0.235 9.584 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -6.175 0.996 10.579 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -5.424 2.274 9.643 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -7.320 3.712 8.346 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -10.167 0.626 7.745 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -9.662 3.095 7.383 1.00 0.00 H new ATOM 199 N LEU A 16 -6.075 -1.912 8.648 1.00 0.00 N ATOM 200 CA LEU A 16 -6.887 -2.964 8.044 1.00 0.00 C ATOM 201 C LEU A 16 -8.367 -2.745 8.337 1.00 0.00 C ATOM 202 O LEU A 16 -8.748 -2.432 9.465 1.00 0.00 O ATOM 203 CB LEU A 16 -6.450 -4.334 8.564 1.00 0.00 C ATOM 204 CG LEU A 16 -5.099 -4.843 8.060 1.00 0.00 C ATOM 205 CD1 LEU A 16 -4.684 -6.096 8.817 1.00 0.00 C ATOM 206 CD2 LEU A 16 -5.156 -5.117 6.564 1.00 0.00 C ATOM 0 H LEU A 16 -5.588 -2.192 9.499 1.00 0.00 H new ATOM 0 HA LEU A 16 -6.740 -2.928 6.965 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -6.417 -4.294 9.653 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -7.214 -5.063 8.295 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.352 -4.070 8.240 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.720 -6.444 8.445 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.602 -5.868 9.880 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.432 -6.875 8.670 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.186 -5.478 6.223 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -5.916 -5.871 6.361 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.407 -4.198 6.035 1.00 0.00 H new ATOM 218 N ALA A 17 -9.199 -2.913 7.314 1.00 0.00 N ATOM 219 CA ALA A 17 -10.638 -2.738 7.463 1.00 0.00 C ATOM 220 C ALA A 17 -11.322 -4.062 7.784 1.00 0.00 C ATOM 221 O ALA A 17 -10.790 -5.142 7.525 1.00 0.00 O ATOM 222 CB ALA A 17 -11.229 -2.129 6.200 1.00 0.00 C ATOM 0 H ALA A 17 -8.901 -3.170 6.373 1.00 0.00 H new ATOM 0 HA ALA A 17 -10.812 -2.058 8.297 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -12.305 -2.004 6.325 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -10.770 -1.158 6.015 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -11.037 -2.788 5.354 1.00 0.00 H new ATOM 228 N PRO A 18 -12.529 -3.981 8.363 1.00 0.00 N ATOM 229 CA PRO A 18 -13.312 -5.164 8.732 1.00 0.00 C ATOM 230 C PRO A 18 -13.838 -5.915 7.514 1.00 0.00 C ATOM 231 O PRO A 18 -14.035 -5.329 6.449 1.00 0.00 O ATOM 232 CB PRO A 18 -14.472 -4.583 9.544 1.00 0.00 C ATOM 233 CG PRO A 18 -14.612 -3.183 9.056 1.00 0.00 C ATOM 234 CD PRO A 18 -13.224 -2.727 8.700 1.00 0.00 C ATOM 0 HA PRO A 18 -12.714 -5.893 9.279 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -15.389 -5.151 9.386 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -14.260 -4.610 10.613 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -15.272 -3.136 8.190 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -15.048 -2.544 9.824 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -13.232 -2.034 7.859 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -12.744 -2.213 9.533 1.00 0.00 H new ATOM 242 N ALA A 19 -14.064 -7.215 7.677 1.00 0.00 N ATOM 243 CA ALA A 19 -14.570 -8.044 6.591 1.00 0.00 C ATOM 244 C ALA A 19 -15.947 -7.574 6.137 1.00 0.00 C ATOM 245 O ALA A 19 -16.182 -7.368 4.946 1.00 0.00 O ATOM 246 CB ALA A 19 -14.623 -9.503 7.022 1.00 0.00 C ATOM 0 H ALA A 19 -13.904 -7.716 8.551 1.00 0.00 H new ATOM 0 HA ALA A 19 -13.887 -7.950 5.747 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -15.003 -10.111 6.201 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -13.622 -9.840 7.290 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -15.283 -9.604 7.884 1.00 0.00 H new ATOM 252 N ARG A 20 -16.856 -7.408 7.092 1.00 0.00 N ATOM 253 CA ARG A 20 -18.211 -6.964 6.789 1.00 0.00 C ATOM 254 C ARG A 20 -18.661 -7.482 5.427 1.00 0.00 C ATOM 255 O ARG A 20 -19.339 -6.780 4.678 1.00 0.00 O ATOM 256 CB ARG A 20 -18.288 -5.436 6.817 1.00 0.00 C ATOM 257 CG ARG A 20 -17.250 -4.758 5.938 1.00 0.00 C ATOM 258 CD ARG A 20 -17.647 -4.802 4.471 1.00 0.00 C ATOM 259 NE ARG A 20 -16.903 -3.832 3.673 1.00 0.00 N ATOM 260 CZ ARG A 20 -16.793 -3.897 2.351 1.00 0.00 C ATOM 261 NH1 ARG A 20 -17.377 -4.882 1.682 1.00 0.00 N ATOM 262 NH2 ARG A 20 -16.098 -2.977 1.695 1.00 0.00 N ATOM 0 H ARG A 20 -16.678 -7.574 8.083 1.00 0.00 H new ATOM 0 HA ARG A 20 -18.878 -7.369 7.550 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -19.282 -5.125 6.497 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -18.162 -5.093 7.844 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -17.127 -3.721 6.252 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -16.285 -5.247 6.070 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -17.473 -5.804 4.078 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -18.715 -4.604 4.378 1.00 0.00 H new ATOM 0 HE ARG A 20 -16.442 -3.062 4.158 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -17.912 -5.592 2.183 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -17.291 -4.930 0.667 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -15.647 -2.218 2.206 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -16.015 -3.029 0.680 1.00 0.00 H new ATOM 276 N ALA A 21 -18.278 -8.716 5.113 1.00 0.00 N ATOM 277 CA ALA A 21 -18.643 -9.328 3.841 1.00 0.00 C ATOM 278 C ALA A 21 -18.256 -10.803 3.812 1.00 0.00 C ATOM 279 O ALA A 21 -17.639 -11.312 4.747 1.00 0.00 O ATOM 280 CB ALA A 21 -17.986 -8.584 2.689 1.00 0.00 C ATOM 0 H ALA A 21 -17.716 -9.311 5.722 1.00 0.00 H new ATOM 0 HA ALA A 21 -19.725 -9.261 3.730 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -18.268 -9.052 1.746 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -18.316 -7.545 2.691 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -16.903 -8.621 2.803 1.00 0.00 H new ATOM 286 N GLY A 22 -18.623 -11.485 2.730 1.00 0.00 N ATOM 287 CA GLY A 22 -18.305 -12.895 2.600 1.00 0.00 C ATOM 288 C GLY A 22 -16.813 -13.159 2.639 1.00 0.00 C ATOM 289 O GLY A 22 -16.358 -14.094 3.299 1.00 0.00 O ATOM 0 H GLY A 22 -19.134 -11.086 1.943 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -18.790 -13.449 3.404 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -18.713 -13.271 1.662 1.00 0.00 H new ATOM 293 N HIS A 23 -16.049 -12.336 1.929 1.00 0.00 N ATOM 294 CA HIS A 23 -14.599 -12.486 1.884 1.00 0.00 C ATOM 295 C HIS A 23 -13.980 -12.189 3.246 1.00 0.00 C ATOM 296 O HIS A 23 -14.284 -11.171 3.870 1.00 0.00 O ATOM 297 CB HIS A 23 -14.001 -11.558 0.826 1.00 0.00 C ATOM 298 CG HIS A 23 -12.746 -12.089 0.204 1.00 0.00 C ATOM 299 ND1 HIS A 23 -11.640 -12.460 0.940 1.00 0.00 N ATOM 300 CD2 HIS A 23 -12.425 -12.312 -1.092 1.00 0.00 C ATOM 301 CE1 HIS A 23 -10.693 -12.886 0.124 1.00 0.00 C ATOM 302 NE2 HIS A 23 -11.145 -12.807 -1.115 1.00 0.00 N ATOM 0 H HIS A 23 -16.410 -11.558 1.377 1.00 0.00 H new ATOM 0 HA HIS A 23 -14.374 -13.519 1.619 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -14.741 -11.388 0.044 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -13.790 -10.590 1.281 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -13.058 -12.134 -1.949 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -9.716 -13.239 0.419 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -10.627 -13.071 -1.953 1.00 0.00 H new ATOM 310 N HIS A 24 -13.109 -13.083 3.704 1.00 0.00 N ATOM 311 CA HIS A 24 -12.447 -12.917 4.992 1.00 0.00 C ATOM 312 C HIS A 24 -11.827 -11.528 5.109 1.00 0.00 C ATOM 313 O HIS A 24 -11.500 -10.881 4.114 1.00 0.00 O ATOM 314 CB HIS A 24 -11.370 -13.986 5.178 1.00 0.00 C ATOM 315 CG HIS A 24 -10.031 -13.588 4.637 1.00 0.00 C ATOM 316 ND1 HIS A 24 -8.995 -13.154 5.437 1.00 0.00 N ATOM 317 CD2 HIS A 24 -9.562 -13.561 3.368 1.00 0.00 C ATOM 318 CE1 HIS A 24 -7.947 -12.876 4.683 1.00 0.00 C ATOM 319 NE2 HIS A 24 -8.264 -13.115 3.423 1.00 0.00 N ATOM 0 H HIS A 24 -12.845 -13.930 3.201 1.00 0.00 H new ATOM 0 HA HIS A 24 -13.197 -13.028 5.775 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -11.272 -14.210 6.240 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -11.693 -14.904 4.687 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -10.107 -13.838 2.478 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -6.993 -12.515 5.037 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -7.646 -12.989 2.622 1.00 0.00 H new ATOM 327 N PRO A 25 -11.662 -11.055 6.354 1.00 0.00 N ATOM 328 CA PRO A 25 -11.081 -9.738 6.630 1.00 0.00 C ATOM 329 C PRO A 25 -9.592 -9.682 6.306 1.00 0.00 C ATOM 330 O PRO A 25 -8.988 -10.690 5.941 1.00 0.00 O ATOM 331 CB PRO A 25 -11.308 -9.558 8.133 1.00 0.00 C ATOM 332 CG PRO A 25 -11.395 -10.945 8.671 1.00 0.00 C ATOM 333 CD PRO A 25 -12.029 -11.771 7.587 1.00 0.00 C ATOM 0 HA PRO A 25 -11.534 -8.957 6.020 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -10.489 -9.005 8.594 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -12.222 -8.998 8.331 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -10.407 -11.328 8.925 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -11.992 -10.973 9.583 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -11.649 -12.793 7.586 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -13.110 -11.833 7.709 1.00 0.00 H new ATOM 341 N ASN A 26 -9.006 -8.497 6.442 1.00 0.00 N ATOM 342 CA ASN A 26 -7.587 -8.310 6.163 1.00 0.00 C ATOM 343 C ASN A 26 -7.293 -8.506 4.679 1.00 0.00 C ATOM 344 O ASN A 26 -6.278 -9.095 4.310 1.00 0.00 O ATOM 345 CB ASN A 26 -6.749 -9.285 6.993 1.00 0.00 C ATOM 346 CG ASN A 26 -5.328 -8.797 7.199 1.00 0.00 C ATOM 347 OD1 ASN A 26 -4.836 -7.953 6.451 1.00 0.00 O ATOM 348 ND2 ASN A 26 -4.663 -9.328 8.218 1.00 0.00 N ATOM 0 H ASN A 26 -9.492 -7.652 6.744 1.00 0.00 H new ATOM 0 HA ASN A 26 -7.321 -7.289 6.436 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -7.224 -9.433 7.963 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -6.729 -10.255 6.497 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -3.703 -9.039 8.407 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -5.112 -10.025 8.812 1.00 0.00 H new ATOM 355 N GLN A 27 -8.189 -8.007 3.833 1.00 0.00 N ATOM 356 CA GLN A 27 -8.026 -8.127 2.389 1.00 0.00 C ATOM 357 C GLN A 27 -7.357 -6.885 1.811 1.00 0.00 C ATOM 358 O GLN A 27 -6.563 -6.974 0.874 1.00 0.00 O ATOM 359 CB GLN A 27 -9.383 -8.350 1.718 1.00 0.00 C ATOM 360 CG GLN A 27 -10.385 -7.239 1.990 1.00 0.00 C ATOM 361 CD GLN A 27 -11.140 -7.440 3.289 1.00 0.00 C ATOM 362 OE1 GLN A 27 -11.730 -8.495 3.522 1.00 0.00 O ATOM 363 NE2 GLN A 27 -11.125 -6.424 4.145 1.00 0.00 N ATOM 0 H GLN A 27 -9.035 -7.516 4.123 1.00 0.00 H new ATOM 0 HA GLN A 27 -7.385 -8.987 2.191 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.236 -8.441 0.642 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -9.799 -9.296 2.064 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -9.862 -6.283 2.022 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -11.096 -7.186 1.165 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -10.623 -5.567 3.911 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -11.615 -6.501 5.036 1.00 0.00 H new ATOM 372 N TYR A 28 -7.684 -5.727 2.375 1.00 0.00 N ATOM 373 CA TYR A 28 -7.117 -4.466 1.914 1.00 0.00 C ATOM 374 C TYR A 28 -6.582 -3.648 3.085 1.00 0.00 C ATOM 375 O TYR A 28 -6.905 -3.915 4.242 1.00 0.00 O ATOM 376 CB TYR A 28 -8.169 -3.658 1.151 1.00 0.00 C ATOM 377 CG TYR A 28 -8.294 -4.048 -0.304 1.00 0.00 C ATOM 378 CD1 TYR A 28 -8.981 -5.196 -0.680 1.00 0.00 C ATOM 379 CD2 TYR A 28 -7.726 -3.268 -1.304 1.00 0.00 C ATOM 380 CE1 TYR A 28 -9.097 -5.556 -2.008 1.00 0.00 C ATOM 381 CE2 TYR A 28 -7.838 -3.620 -2.635 1.00 0.00 C ATOM 382 CZ TYR A 28 -8.524 -4.765 -2.982 1.00 0.00 C ATOM 383 OH TYR A 28 -8.639 -5.120 -4.307 1.00 0.00 O ATOM 0 H TYR A 28 -8.339 -5.636 3.152 1.00 0.00 H new ATOM 0 HA TYR A 28 -6.287 -4.694 1.245 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -9.136 -3.786 1.637 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -7.918 -2.599 1.214 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -9.432 -5.817 0.080 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -7.188 -2.371 -1.036 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -9.634 -6.452 -2.283 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -7.391 -3.002 -3.400 1.00 0.00 H new ATOM 0 HH TYR A 28 -8.181 -4.457 -4.864 1.00 0.00 H new ATOM 393 N ALA A 29 -5.763 -2.649 2.776 1.00 0.00 N ATOM 394 CA ALA A 29 -5.184 -1.789 3.801 1.00 0.00 C ATOM 395 C ALA A 29 -5.439 -0.318 3.492 1.00 0.00 C ATOM 396 O ALA A 29 -5.166 0.151 2.386 1.00 0.00 O ATOM 397 CB ALA A 29 -3.692 -2.053 3.931 1.00 0.00 C ATOM 0 H ALA A 29 -5.485 -2.415 1.823 1.00 0.00 H new ATOM 0 HA ALA A 29 -5.666 -2.022 4.750 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.273 -1.404 4.700 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -3.530 -3.095 4.208 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -3.202 -1.850 2.979 1.00 0.00 H new ATOM 403 N THR A 30 -5.963 0.407 4.475 1.00 0.00 N ATOM 404 CA THR A 30 -6.256 1.825 4.306 1.00 0.00 C ATOM 405 C THR A 30 -5.094 2.687 4.786 1.00 0.00 C ATOM 406 O THR A 30 -4.764 2.698 5.972 1.00 0.00 O ATOM 407 CB THR A 30 -7.531 2.230 5.071 1.00 0.00 C ATOM 408 OG1 THR A 30 -8.589 1.311 4.779 1.00 0.00 O ATOM 409 CG2 THR A 30 -7.960 3.641 4.697 1.00 0.00 C ATOM 0 H THR A 30 -6.193 0.036 5.397 1.00 0.00 H new ATOM 0 HA THR A 30 -6.412 1.991 3.240 1.00 0.00 H new ATOM 0 HB THR A 30 -7.312 2.204 6.139 1.00 0.00 H new ATOM 0 HG1 THR A 30 -9.395 1.574 5.270 1.00 0.00 H new ATOM 0 HG21 THR A 30 -8.862 3.905 5.249 1.00 0.00 H new ATOM 0 HG22 THR A 30 -7.163 4.342 4.947 1.00 0.00 H new ATOM 0 HG23 THR A 30 -8.163 3.688 3.627 1.00 0.00 H new ATOM 417 N CYS A 31 -4.477 3.410 3.858 1.00 0.00 N ATOM 418 CA CYS A 31 -3.351 4.277 4.185 1.00 0.00 C ATOM 419 C CYS A 31 -3.789 5.412 5.106 1.00 0.00 C ATOM 420 O CYS A 31 -4.661 6.208 4.757 1.00 0.00 O ATOM 421 CB CYS A 31 -2.733 4.850 2.909 1.00 0.00 C ATOM 422 SG CYS A 31 -1.025 5.449 3.113 1.00 0.00 S ATOM 0 H CYS A 31 -4.738 3.413 2.872 1.00 0.00 H new ATOM 0 HA CYS A 31 -2.603 3.679 4.705 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -2.747 4.083 2.135 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.355 5.672 2.554 1.00 0.00 H new ATOM 0 HG CYS A 31 -0.205 4.441 3.077 1.00 0.00 H new ATOM 427 N ARG A 32 -3.176 5.481 6.284 1.00 0.00 N ATOM 428 CA ARG A 32 -3.503 6.518 7.256 1.00 0.00 C ATOM 429 C ARG A 32 -2.795 7.826 6.913 1.00 0.00 C ATOM 430 O ARG A 32 -2.950 8.829 7.611 1.00 0.00 O ATOM 431 CB ARG A 32 -3.111 6.068 8.664 1.00 0.00 C ATOM 432 CG ARG A 32 -3.799 4.786 9.107 1.00 0.00 C ATOM 433 CD ARG A 32 -3.391 4.395 10.519 1.00 0.00 C ATOM 434 NE ARG A 32 -3.843 5.368 11.509 1.00 0.00 N ATOM 435 CZ ARG A 32 -5.061 5.366 12.039 1.00 0.00 C ATOM 436 NH1 ARG A 32 -5.944 4.446 11.676 1.00 0.00 N ATOM 437 NH2 ARG A 32 -5.398 6.285 12.935 1.00 0.00 N ATOM 0 H ARG A 32 -2.451 4.831 6.588 1.00 0.00 H new ATOM 0 HA ARG A 32 -4.579 6.687 7.222 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -2.031 5.923 8.703 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -3.352 6.862 9.370 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -4.880 4.918 9.063 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -3.548 3.980 8.418 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -3.806 3.416 10.758 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -2.306 4.303 10.570 1.00 0.00 H new ATOM 0 HE ARG A 32 -3.187 6.089 11.810 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -5.689 3.737 10.988 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -6.879 4.447 12.085 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -4.721 6.994 13.217 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -6.334 6.282 13.341 1.00 0.00 H new ATOM 451 N LEU A 33 -2.019 7.808 5.835 1.00 0.00 N ATOM 452 CA LEU A 33 -1.287 8.992 5.400 1.00 0.00 C ATOM 453 C LEU A 33 -2.114 9.811 4.414 1.00 0.00 C ATOM 454 O LEU A 33 -2.305 11.014 4.597 1.00 0.00 O ATOM 455 CB LEU A 33 0.040 8.587 4.756 1.00 0.00 C ATOM 456 CG LEU A 33 1.191 8.294 5.719 1.00 0.00 C ATOM 457 CD1 LEU A 33 2.387 7.731 4.967 1.00 0.00 C ATOM 458 CD2 LEU A 33 1.583 9.551 6.482 1.00 0.00 C ATOM 0 H LEU A 33 -1.881 6.987 5.246 1.00 0.00 H new ATOM 0 HA LEU A 33 -1.086 9.607 6.277 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.131 7.700 4.145 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.351 9.384 4.081 1.00 0.00 H new ATOM 0 HG LEU A 33 0.855 7.547 6.438 1.00 0.00 H new ATOM 0 HD11 LEU A 33 3.196 7.529 5.669 1.00 0.00 H new ATOM 0 HD12 LEU A 33 2.100 6.806 4.468 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.723 8.455 4.224 1.00 0.00 H new ATOM 0 HD21 LEU A 33 2.403 9.323 7.162 1.00 0.00 H new ATOM 0 HD22 LEU A 33 1.899 10.320 5.778 1.00 0.00 H new ATOM 0 HD23 LEU A 33 0.728 9.911 7.053 1.00 0.00 H new ATOM 470 N CYS A 34 -2.604 9.152 3.370 1.00 0.00 N ATOM 471 CA CYS A 34 -3.413 9.818 2.356 1.00 0.00 C ATOM 472 C CYS A 34 -4.851 9.310 2.387 1.00 0.00 C ATOM 473 O CYS A 34 -5.796 10.075 2.196 1.00 0.00 O ATOM 474 CB CYS A 34 -2.812 9.594 0.967 1.00 0.00 C ATOM 475 SG CYS A 34 -2.699 7.843 0.478 1.00 0.00 S ATOM 0 H CYS A 34 -2.455 8.157 3.204 1.00 0.00 H new ATOM 0 HA CYS A 34 -3.419 10.886 2.575 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -3.415 10.127 0.232 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.815 10.033 0.940 1.00 0.00 H new ATOM 0 HG CYS A 34 -2.129 7.163 1.428 1.00 0.00 H new ATOM 480 N GLY A 35 -5.010 8.012 2.630 1.00 0.00 N ATOM 481 CA GLY A 35 -6.336 7.424 2.683 1.00 0.00 C ATOM 482 C GLY A 35 -6.635 6.560 1.474 1.00 0.00 C ATOM 483 O GLY A 35 -7.790 6.424 1.070 1.00 0.00 O ATOM 0 H GLY A 35 -4.244 7.358 2.791 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -6.428 6.822 3.587 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -7.080 8.218 2.751 1.00 0.00 H new ATOM 487 N ARG A 36 -5.591 5.976 0.893 1.00 0.00 N ATOM 488 CA ARG A 36 -5.748 5.123 -0.279 1.00 0.00 C ATOM 489 C ARG A 36 -5.600 3.651 0.096 1.00 0.00 C ATOM 490 O ARG A 36 -4.767 3.294 0.929 1.00 0.00 O ATOM 491 CB ARG A 36 -4.718 5.494 -1.347 1.00 0.00 C ATOM 492 CG ARG A 36 -5.142 6.662 -2.222 1.00 0.00 C ATOM 493 CD ARG A 36 -4.554 6.553 -3.621 1.00 0.00 C ATOM 494 NE ARG A 36 -4.508 7.846 -4.298 1.00 0.00 N ATOM 495 CZ ARG A 36 -4.463 7.983 -5.618 1.00 0.00 C ATOM 496 NH1 ARG A 36 -4.458 6.912 -6.399 1.00 0.00 N ATOM 497 NH2 ARG A 36 -4.423 9.194 -6.160 1.00 0.00 N ATOM 0 H ARG A 36 -4.628 6.078 1.215 1.00 0.00 H new ATOM 0 HA ARG A 36 -6.750 5.279 -0.680 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -3.774 5.740 -0.860 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -4.534 4.625 -1.979 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -6.230 6.695 -2.285 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -4.821 7.597 -1.763 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -3.547 6.140 -3.560 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -5.149 5.856 -4.211 1.00 0.00 H new ATOM 0 HE ARG A 36 -4.511 8.690 -3.726 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -4.489 5.980 -5.986 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -4.423 7.020 -7.413 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -4.427 10.021 -5.562 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -4.388 9.298 -7.174 1.00 0.00 H new ATOM 511 N GLN A 37 -6.414 2.803 -0.524 1.00 0.00 N ATOM 512 CA GLN A 37 -6.374 1.371 -0.254 1.00 0.00 C ATOM 513 C GLN A 37 -5.178 0.721 -0.941 1.00 0.00 C ATOM 514 O GLN A 37 -4.883 1.008 -2.101 1.00 0.00 O ATOM 515 CB GLN A 37 -7.670 0.706 -0.722 1.00 0.00 C ATOM 516 CG GLN A 37 -8.917 1.271 -0.062 1.00 0.00 C ATOM 517 CD GLN A 37 -10.183 0.938 -0.826 1.00 0.00 C ATOM 518 OE1 GLN A 37 -10.150 0.212 -1.819 1.00 0.00 O ATOM 519 NE2 GLN A 37 -11.310 1.470 -0.365 1.00 0.00 N ATOM 0 H GLN A 37 -7.109 3.083 -1.216 1.00 0.00 H new ATOM 0 HA GLN A 37 -6.271 1.232 0.822 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -7.757 0.820 -1.802 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -7.614 -0.363 -0.518 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -8.996 0.880 0.952 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -8.821 2.354 0.021 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -11.291 2.067 0.462 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -12.194 1.282 -0.838 1.00 0.00 H new ATOM 528 N VAL A 38 -4.491 -0.158 -0.217 1.00 0.00 N ATOM 529 CA VAL A 38 -3.327 -0.849 -0.757 1.00 0.00 C ATOM 530 C VAL A 38 -3.378 -2.340 -0.442 1.00 0.00 C ATOM 531 O VAL A 38 -2.980 -2.771 0.640 1.00 0.00 O ATOM 532 CB VAL A 38 -2.016 -0.263 -0.198 1.00 0.00 C ATOM 533 CG1 VAL A 38 -0.817 -1.029 -0.735 1.00 0.00 C ATOM 534 CG2 VAL A 38 -1.909 1.216 -0.534 1.00 0.00 C ATOM 0 H VAL A 38 -4.721 -0.408 0.745 1.00 0.00 H new ATOM 0 HA VAL A 38 -3.348 -0.707 -1.838 1.00 0.00 H new ATOM 0 HB VAL A 38 -2.025 -0.366 0.887 1.00 0.00 H new ATOM 0 HG11 VAL A 38 0.100 -0.601 -0.329 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -0.891 -2.075 -0.438 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -0.799 -0.961 -1.823 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -0.977 1.614 -0.132 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -1.922 1.345 -1.616 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -2.751 1.751 -0.095 1.00 0.00 H new ATOM 544 N SER A 39 -3.872 -3.124 -1.395 1.00 0.00 N ATOM 545 CA SER A 39 -3.979 -4.567 -1.219 1.00 0.00 C ATOM 546 C SER A 39 -2.598 -5.212 -1.159 1.00 0.00 C ATOM 547 O SER A 39 -1.601 -4.608 -1.559 1.00 0.00 O ATOM 548 CB SER A 39 -4.792 -5.183 -2.360 1.00 0.00 C ATOM 549 OG SER A 39 -4.092 -5.097 -3.589 1.00 0.00 O ATOM 0 H SER A 39 -4.205 -2.784 -2.297 1.00 0.00 H new ATOM 0 HA SER A 39 -4.490 -4.755 -0.275 1.00 0.00 H new ATOM 0 HB2 SER A 39 -5.009 -6.227 -2.134 1.00 0.00 H new ATOM 0 HB3 SER A 39 -5.750 -4.670 -2.447 1.00 0.00 H new ATOM 0 HG SER A 39 -4.632 -5.499 -4.302 1.00 0.00 H new ATOM 555 N ARG A 40 -2.546 -6.441 -0.657 1.00 0.00 N ATOM 556 CA ARG A 40 -1.287 -7.168 -0.543 1.00 0.00 C ATOM 557 C ARG A 40 -1.336 -8.468 -1.339 1.00 0.00 C ATOM 558 O ARG A 40 -0.671 -8.606 -2.364 1.00 0.00 O ATOM 559 CB ARG A 40 -0.978 -7.467 0.925 1.00 0.00 C ATOM 560 CG ARG A 40 -1.021 -6.239 1.820 1.00 0.00 C ATOM 561 CD ARG A 40 -0.484 -6.543 3.210 1.00 0.00 C ATOM 562 NE ARG A 40 -1.447 -7.287 4.018 1.00 0.00 N ATOM 563 CZ ARG A 40 -1.566 -8.610 3.986 1.00 0.00 C ATOM 564 NH1 ARG A 40 -0.787 -9.330 3.191 1.00 0.00 N ATOM 565 NH2 ARG A 40 -2.466 -9.214 4.751 1.00 0.00 N ATOM 0 H ARG A 40 -3.361 -6.955 -0.323 1.00 0.00 H new ATOM 0 HA ARG A 40 -0.495 -6.541 -0.953 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.693 -8.201 1.296 1.00 0.00 H new ATOM 0 HB3 ARG A 40 0.010 -7.922 0.994 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -0.434 -5.438 1.369 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -2.047 -5.879 1.896 1.00 0.00 H new ATOM 0 HD2 ARG A 40 0.438 -7.118 3.125 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -0.233 -5.610 3.714 1.00 0.00 H new ATOM 0 HE ARG A 40 -2.061 -6.762 4.641 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -0.094 -8.869 2.602 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -0.881 -10.345 3.169 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -3.067 -8.663 5.364 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -2.557 -10.230 4.726 1.00 0.00 H new ATOM 579 N GLY A 41 -2.129 -9.421 -0.858 1.00 0.00 N ATOM 580 CA GLY A 41 -2.250 -10.698 -1.537 1.00 0.00 C ATOM 581 C GLY A 41 -1.207 -11.699 -1.080 1.00 0.00 C ATOM 582 O GLY A 41 -0.489 -11.477 -0.104 1.00 0.00 O ATOM 0 H GLY A 41 -2.690 -9.331 -0.011 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -3.244 -11.108 -1.360 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -2.156 -10.545 -2.612 1.00 0.00 H new ATOM 586 N PRO A 42 -1.114 -12.831 -1.793 1.00 0.00 N ATOM 587 CA PRO A 42 -0.155 -13.892 -1.473 1.00 0.00 C ATOM 588 C PRO A 42 1.285 -13.478 -1.759 1.00 0.00 C ATOM 589 O PRO A 42 1.541 -12.654 -2.636 1.00 0.00 O ATOM 590 CB PRO A 42 -0.575 -15.039 -2.395 1.00 0.00 C ATOM 591 CG PRO A 42 -1.258 -14.375 -3.539 1.00 0.00 C ATOM 592 CD PRO A 42 -1.938 -13.161 -2.968 1.00 0.00 C ATOM 0 HA PRO A 42 -0.171 -14.150 -0.414 1.00 0.00 H new ATOM 0 HB2 PRO A 42 0.288 -15.614 -2.729 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -1.242 -15.733 -1.884 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -0.542 -14.094 -4.311 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -1.981 -15.045 -4.004 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -1.963 -12.340 -3.685 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -2.970 -13.372 -2.689 1.00 0.00 H new ATOM 600 N GLY A 43 2.221 -14.055 -1.012 1.00 0.00 N ATOM 601 CA GLY A 43 3.624 -13.734 -1.201 1.00 0.00 C ATOM 602 C GLY A 43 3.873 -12.240 -1.258 1.00 0.00 C ATOM 603 O GLY A 43 4.189 -11.695 -2.316 1.00 0.00 O ATOM 0 H GLY A 43 2.033 -14.739 -0.279 1.00 0.00 H new ATOM 0 HA2 GLY A 43 4.205 -14.166 -0.386 1.00 0.00 H new ATOM 0 HA3 GLY A 43 3.978 -14.194 -2.124 1.00 0.00 H new ATOM 607 N VAL A 44 3.730 -11.573 -0.117 1.00 0.00 N ATOM 608 CA VAL A 44 3.941 -10.133 -0.041 1.00 0.00 C ATOM 609 C VAL A 44 5.016 -9.788 0.984 1.00 0.00 C ATOM 610 O VAL A 44 5.859 -8.924 0.748 1.00 0.00 O ATOM 611 CB VAL A 44 2.641 -9.393 0.327 1.00 0.00 C ATOM 612 CG1 VAL A 44 2.909 -7.909 0.526 1.00 0.00 C ATOM 613 CG2 VAL A 44 1.583 -9.614 -0.743 1.00 0.00 C ATOM 0 H VAL A 44 3.469 -12.008 0.768 1.00 0.00 H new ATOM 0 HA VAL A 44 4.267 -9.809 -1.029 1.00 0.00 H new ATOM 0 HB VAL A 44 2.265 -9.798 1.267 1.00 0.00 H new ATOM 0 HG11 VAL A 44 1.979 -7.403 0.785 1.00 0.00 H new ATOM 0 HG12 VAL A 44 3.632 -7.775 1.331 1.00 0.00 H new ATOM 0 HG13 VAL A 44 3.308 -7.485 -0.395 1.00 0.00 H new ATOM 0 HG21 VAL A 44 0.671 -9.085 -0.468 1.00 0.00 H new ATOM 0 HG22 VAL A 44 1.947 -9.236 -1.698 1.00 0.00 H new ATOM 0 HG23 VAL A 44 1.371 -10.680 -0.831 1.00 0.00 H new ATOM 623 N ASN A 45 4.981 -10.472 2.123 1.00 0.00 N ATOM 624 CA ASN A 45 5.952 -10.238 3.185 1.00 0.00 C ATOM 625 C ASN A 45 7.329 -10.762 2.788 1.00 0.00 C ATOM 626 O ASN A 45 7.788 -11.784 3.298 1.00 0.00 O ATOM 627 CB ASN A 45 5.494 -10.910 4.481 1.00 0.00 C ATOM 628 CG ASN A 45 4.112 -10.456 4.911 1.00 0.00 C ATOM 629 OD1 ASN A 45 3.931 -9.325 5.362 1.00 0.00 O ATOM 630 ND2 ASN A 45 3.129 -11.338 4.772 1.00 0.00 N ATOM 0 H ASN A 45 4.291 -11.193 2.334 1.00 0.00 H new ATOM 0 HA ASN A 45 6.024 -9.162 3.346 1.00 0.00 H new ATOM 0 HB2 ASN A 45 5.492 -11.992 4.345 1.00 0.00 H new ATOM 0 HB3 ASN A 45 6.209 -10.689 5.274 1.00 0.00 H new ATOM 0 HD21 ASN A 45 2.178 -11.089 5.044 1.00 0.00 H new ATOM 0 HD22 ASN A 45 3.325 -12.265 4.393 1.00 0.00 H new ATOM 637 N VAL A 46 7.984 -10.053 1.874 1.00 0.00 N ATOM 638 CA VAL A 46 9.310 -10.444 1.409 1.00 0.00 C ATOM 639 C VAL A 46 10.345 -9.374 1.736 1.00 0.00 C ATOM 640 O VAL A 46 11.253 -9.112 0.948 1.00 0.00 O ATOM 641 CB VAL A 46 9.318 -10.704 -0.110 1.00 0.00 C ATOM 642 CG1 VAL A 46 8.389 -11.856 -0.459 1.00 0.00 C ATOM 643 CG2 VAL A 46 8.926 -9.444 -0.867 1.00 0.00 C ATOM 0 H VAL A 46 7.618 -9.205 1.441 1.00 0.00 H new ATOM 0 HA VAL A 46 9.569 -11.366 1.929 1.00 0.00 H new ATOM 0 HB VAL A 46 10.329 -10.981 -0.409 1.00 0.00 H new ATOM 0 HG11 VAL A 46 8.408 -12.025 -1.536 1.00 0.00 H new ATOM 0 HG12 VAL A 46 8.719 -12.758 0.056 1.00 0.00 H new ATOM 0 HG13 VAL A 46 7.373 -11.612 -0.148 1.00 0.00 H new ATOM 0 HG21 VAL A 46 8.937 -9.645 -1.938 1.00 0.00 H new ATOM 0 HG22 VAL A 46 7.925 -9.135 -0.566 1.00 0.00 H new ATOM 0 HG23 VAL A 46 9.635 -8.648 -0.640 1.00 0.00 H new ATOM 653 N GLY A 47 10.202 -8.757 2.905 1.00 0.00 N ATOM 654 CA GLY A 47 11.132 -7.722 3.316 1.00 0.00 C ATOM 655 C GLY A 47 10.541 -6.331 3.198 1.00 0.00 C ATOM 656 O GLY A 47 10.257 -5.681 4.205 1.00 0.00 O ATOM 0 H GLY A 47 9.459 -8.956 3.575 1.00 0.00 H new ATOM 0 HA2 GLY A 47 11.434 -7.899 4.348 1.00 0.00 H new ATOM 0 HA3 GLY A 47 12.033 -7.784 2.705 1.00 0.00 H new ATOM 660 N THR A 48 10.356 -5.871 1.965 1.00 0.00 N ATOM 661 CA THR A 48 9.798 -4.547 1.718 1.00 0.00 C ATOM 662 C THR A 48 8.275 -4.595 1.659 1.00 0.00 C ATOM 663 O THR A 48 7.686 -4.650 0.579 1.00 0.00 O ATOM 664 CB THR A 48 10.333 -3.948 0.404 1.00 0.00 C ATOM 665 OG1 THR A 48 11.763 -3.895 0.436 1.00 0.00 O ATOM 666 CG2 THR A 48 9.774 -2.551 0.179 1.00 0.00 C ATOM 0 H THR A 48 10.585 -6.396 1.121 1.00 0.00 H new ATOM 0 HA THR A 48 10.107 -3.913 2.549 1.00 0.00 H new ATOM 0 HB THR A 48 10.012 -4.588 -0.418 1.00 0.00 H new ATOM 0 HG1 THR A 48 12.095 -3.515 -0.404 1.00 0.00 H new ATOM 0 HG21 THR A 48 10.166 -2.148 -0.755 1.00 0.00 H new ATOM 0 HG22 THR A 48 8.686 -2.599 0.126 1.00 0.00 H new ATOM 0 HG23 THR A 48 10.069 -1.904 1.005 1.00 0.00 H new ATOM 674 N THR A 49 7.641 -4.573 2.827 1.00 0.00 N ATOM 675 CA THR A 49 6.187 -4.614 2.908 1.00 0.00 C ATOM 676 C THR A 49 5.550 -3.801 1.787 1.00 0.00 C ATOM 677 O THR A 49 5.850 -2.619 1.618 1.00 0.00 O ATOM 678 CB THR A 49 5.684 -4.081 4.263 1.00 0.00 C ATOM 679 OG1 THR A 49 6.592 -4.457 5.305 1.00 0.00 O ATOM 680 CG2 THR A 49 4.296 -4.618 4.575 1.00 0.00 C ATOM 0 H THR A 49 8.112 -4.527 3.730 1.00 0.00 H new ATOM 0 HA THR A 49 5.895 -5.659 2.806 1.00 0.00 H new ATOM 0 HB THR A 49 5.630 -2.994 4.203 1.00 0.00 H new ATOM 0 HG1 THR A 49 7.302 -3.786 5.378 1.00 0.00 H new ATOM 0 HG21 THR A 49 3.963 -4.228 5.537 1.00 0.00 H new ATOM 0 HG22 THR A 49 3.601 -4.305 3.796 1.00 0.00 H new ATOM 0 HG23 THR A 49 4.328 -5.707 4.617 1.00 0.00 H new ATOM 688 N ALA A 50 4.670 -4.440 1.024 1.00 0.00 N ATOM 689 CA ALA A 50 3.989 -3.775 -0.079 1.00 0.00 C ATOM 690 C ALA A 50 3.704 -2.314 0.253 1.00 0.00 C ATOM 691 O ALA A 50 3.749 -1.448 -0.622 1.00 0.00 O ATOM 692 CB ALA A 50 2.697 -4.503 -0.418 1.00 0.00 C ATOM 0 H ALA A 50 4.412 -5.419 1.150 1.00 0.00 H new ATOM 0 HA ALA A 50 4.646 -3.802 -0.948 1.00 0.00 H new ATOM 0 HB1 ALA A 50 2.199 -3.995 -1.244 1.00 0.00 H new ATOM 0 HB2 ALA A 50 2.923 -5.530 -0.707 1.00 0.00 H new ATOM 0 HB3 ALA A 50 2.042 -4.507 0.453 1.00 0.00 H new ATOM 698 N LEU A 51 3.411 -2.047 1.521 1.00 0.00 N ATOM 699 CA LEU A 51 3.118 -0.690 1.969 1.00 0.00 C ATOM 700 C LEU A 51 4.287 0.245 1.675 1.00 0.00 C ATOM 701 O LEU A 51 4.125 1.267 1.007 1.00 0.00 O ATOM 702 CB LEU A 51 2.808 -0.682 3.466 1.00 0.00 C ATOM 703 CG LEU A 51 1.799 -1.725 3.948 1.00 0.00 C ATOM 704 CD1 LEU A 51 1.756 -1.764 5.468 1.00 0.00 C ATOM 705 CD2 LEU A 51 0.417 -1.432 3.382 1.00 0.00 C ATOM 0 H LEU A 51 3.370 -2.752 2.257 1.00 0.00 H new ATOM 0 HA LEU A 51 2.245 -0.334 1.422 1.00 0.00 H new ATOM 0 HB2 LEU A 51 3.741 -0.829 4.011 1.00 0.00 H new ATOM 0 HB3 LEU A 51 2.435 0.306 3.734 1.00 0.00 H new ATOM 0 HG LEU A 51 2.118 -2.703 3.588 1.00 0.00 H new ATOM 0 HD11 LEU A 51 1.033 -2.512 5.792 1.00 0.00 H new ATOM 0 HD12 LEU A 51 2.742 -2.022 5.853 1.00 0.00 H new ATOM 0 HD13 LEU A 51 1.462 -0.786 5.849 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -0.288 -2.184 3.736 1.00 0.00 H new ATOM 0 HD22 LEU A 51 0.091 -0.446 3.711 1.00 0.00 H new ATOM 0 HD23 LEU A 51 0.457 -1.456 2.293 1.00 0.00 H new ATOM 717 N TRP A 52 5.464 -0.112 2.176 1.00 0.00 N ATOM 718 CA TRP A 52 6.661 0.694 1.966 1.00 0.00 C ATOM 719 C TRP A 52 6.690 1.266 0.553 1.00 0.00 C ATOM 720 O TRP A 52 6.847 2.472 0.363 1.00 0.00 O ATOM 721 CB TRP A 52 7.915 -0.144 2.217 1.00 0.00 C ATOM 722 CG TRP A 52 8.163 -0.422 3.669 1.00 0.00 C ATOM 723 CD1 TRP A 52 7.947 -1.599 4.326 1.00 0.00 C ATOM 724 CD2 TRP A 52 8.673 0.496 4.642 1.00 0.00 C ATOM 725 NE1 TRP A 52 8.291 -1.469 5.650 1.00 0.00 N ATOM 726 CE2 TRP A 52 8.740 -0.193 5.869 1.00 0.00 C ATOM 727 CE3 TRP A 52 9.080 1.832 4.597 1.00 0.00 C ATOM 728 CZ2 TRP A 52 9.197 0.411 7.038 1.00 0.00 C ATOM 729 CZ3 TRP A 52 9.533 2.429 5.758 1.00 0.00 C ATOM 730 CH2 TRP A 52 9.589 1.719 6.964 1.00 0.00 C ATOM 0 H TRP A 52 5.615 -0.955 2.731 1.00 0.00 H new ATOM 0 HA TRP A 52 6.640 1.523 2.673 1.00 0.00 H new ATOM 0 HB2 TRP A 52 7.824 -1.090 1.684 1.00 0.00 H new ATOM 0 HB3 TRP A 52 8.779 0.374 1.801 1.00 0.00 H new ATOM 0 HD1 TRP A 52 7.562 -2.500 3.872 1.00 0.00 H new ATOM 0 HE1 TRP A 52 8.223 -2.203 6.355 1.00 0.00 H new ATOM 0 HE3 TRP A 52 9.041 2.388 3.672 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 9.240 -0.134 7.969 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 9.849 3.461 5.735 1.00 0.00 H new ATOM 0 HH2 TRP A 52 9.949 2.215 7.853 1.00 0.00 H new ATOM 741 N LYS A 53 6.539 0.393 -0.437 1.00 0.00 N ATOM 742 CA LYS A 53 6.547 0.810 -1.834 1.00 0.00 C ATOM 743 C LYS A 53 5.672 2.043 -2.039 1.00 0.00 C ATOM 744 O LYS A 53 6.058 2.982 -2.736 1.00 0.00 O ATOM 745 CB LYS A 53 6.058 -0.329 -2.731 1.00 0.00 C ATOM 746 CG LYS A 53 7.155 -1.299 -3.135 1.00 0.00 C ATOM 747 CD LYS A 53 6.608 -2.444 -3.971 1.00 0.00 C ATOM 748 CE LYS A 53 7.497 -3.674 -3.880 1.00 0.00 C ATOM 749 NZ LYS A 53 7.260 -4.614 -5.011 1.00 0.00 N ATOM 0 H LYS A 53 6.409 -0.609 -0.297 1.00 0.00 H new ATOM 0 HA LYS A 53 7.572 1.064 -2.105 1.00 0.00 H new ATOM 0 HB2 LYS A 53 5.273 -0.878 -2.211 1.00 0.00 H new ATOM 0 HB3 LYS A 53 5.610 0.094 -3.630 1.00 0.00 H new ATOM 0 HG2 LYS A 53 7.921 -0.768 -3.700 1.00 0.00 H new ATOM 0 HG3 LYS A 53 7.637 -1.697 -2.242 1.00 0.00 H new ATOM 0 HD2 LYS A 53 5.602 -2.695 -3.633 1.00 0.00 H new ATOM 0 HD3 LYS A 53 6.526 -2.129 -5.011 1.00 0.00 H new ATOM 0 HE2 LYS A 53 8.543 -3.367 -3.876 1.00 0.00 H new ATOM 0 HE3 LYS A 53 7.312 -4.187 -2.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 7.885 -5.440 -4.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 6.268 -4.927 -5.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 7.461 -4.132 -5.911 1.00 0.00 H new ATOM 763 N HIS A 54 4.493 2.035 -1.425 1.00 0.00 N ATOM 764 CA HIS A 54 3.564 3.154 -1.538 1.00 0.00 C ATOM 765 C HIS A 54 4.072 4.362 -0.757 1.00 0.00 C ATOM 766 O HIS A 54 3.918 5.505 -1.191 1.00 0.00 O ATOM 767 CB HIS A 54 2.180 2.749 -1.031 1.00 0.00 C ATOM 768 CG HIS A 54 1.168 3.851 -1.106 1.00 0.00 C ATOM 769 ND1 HIS A 54 0.666 4.331 -2.297 1.00 0.00 N ATOM 770 CD2 HIS A 54 0.564 4.566 -0.129 1.00 0.00 C ATOM 771 CE1 HIS A 54 -0.202 5.295 -2.049 1.00 0.00 C ATOM 772 NE2 HIS A 54 -0.283 5.457 -0.741 1.00 0.00 N ATOM 0 H HIS A 54 4.158 1.266 -0.844 1.00 0.00 H new ATOM 0 HA HIS A 54 3.490 3.428 -2.590 1.00 0.00 H new ATOM 0 HB2 HIS A 54 1.823 1.899 -1.613 1.00 0.00 H new ATOM 0 HB3 HIS A 54 2.265 2.414 0.003 1.00 0.00 H new ATOM 0 HD2 HIS A 54 0.719 4.456 0.934 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -0.752 5.856 -2.790 1.00 0.00 H new ATOM 0 HE2 HIS A 54 -0.878 6.134 -0.263 1.00 0.00 H new ATOM 780 N LEU A 55 4.676 4.103 0.397 1.00 0.00 N ATOM 781 CA LEU A 55 5.206 5.169 1.240 1.00 0.00 C ATOM 782 C LEU A 55 6.336 5.911 0.534 1.00 0.00 C ATOM 783 O LEU A 55 6.410 7.139 0.577 1.00 0.00 O ATOM 784 CB LEU A 55 5.708 4.596 2.567 1.00 0.00 C ATOM 785 CG LEU A 55 4.640 4.014 3.493 1.00 0.00 C ATOM 786 CD1 LEU A 55 5.282 3.174 4.586 1.00 0.00 C ATOM 787 CD2 LEU A 55 3.797 5.126 4.100 1.00 0.00 C ATOM 0 H LEU A 55 4.811 3.164 0.771 1.00 0.00 H new ATOM 0 HA LEU A 55 4.400 5.876 1.438 1.00 0.00 H new ATOM 0 HB2 LEU A 55 6.437 3.815 2.350 1.00 0.00 H new ATOM 0 HB3 LEU A 55 6.236 5.384 3.104 1.00 0.00 H new ATOM 0 HG LEU A 55 3.987 3.370 2.904 1.00 0.00 H new ATOM 0 HD11 LEU A 55 4.507 2.768 5.236 1.00 0.00 H new ATOM 0 HD12 LEU A 55 5.842 2.355 4.134 1.00 0.00 H new ATOM 0 HD13 LEU A 55 5.958 3.796 5.173 1.00 0.00 H new ATOM 0 HD21 LEU A 55 3.042 4.693 4.756 1.00 0.00 H new ATOM 0 HD22 LEU A 55 4.437 5.795 4.675 1.00 0.00 H new ATOM 0 HD23 LEU A 55 3.307 5.687 3.304 1.00 0.00 H new ATOM 799 N LYS A 56 7.215 5.157 -0.119 1.00 0.00 N ATOM 800 CA LYS A 56 8.340 5.742 -0.839 1.00 0.00 C ATOM 801 C LYS A 56 7.920 6.186 -2.237 1.00 0.00 C ATOM 802 O LYS A 56 8.678 6.853 -2.940 1.00 0.00 O ATOM 803 CB LYS A 56 9.489 4.736 -0.935 1.00 0.00 C ATOM 804 CG LYS A 56 9.864 4.112 0.398 1.00 0.00 C ATOM 805 CD LYS A 56 10.386 2.696 0.223 1.00 0.00 C ATOM 806 CE LYS A 56 11.058 2.189 1.490 1.00 0.00 C ATOM 807 NZ LYS A 56 12.479 2.623 1.577 1.00 0.00 N ATOM 0 H LYS A 56 7.169 4.139 -0.164 1.00 0.00 H new ATOM 0 HA LYS A 56 8.678 6.618 -0.285 1.00 0.00 H new ATOM 0 HB2 LYS A 56 9.211 3.945 -1.632 1.00 0.00 H new ATOM 0 HB3 LYS A 56 10.364 5.235 -1.352 1.00 0.00 H new ATOM 0 HG2 LYS A 56 10.623 4.723 0.886 1.00 0.00 H new ATOM 0 HG3 LYS A 56 8.993 4.101 1.054 1.00 0.00 H new ATOM 0 HD2 LYS A 56 9.562 2.034 -0.043 1.00 0.00 H new ATOM 0 HD3 LYS A 56 11.097 2.669 -0.603 1.00 0.00 H new ATOM 0 HE2 LYS A 56 10.513 2.554 2.361 1.00 0.00 H new ATOM 0 HE3 LYS A 56 11.009 1.100 1.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 12.901 2.257 2.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 13.005 2.254 0.760 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 12.525 3.662 1.578 1.00 0.00 H new ATOM 821 N SER A 57 6.707 5.812 -2.632 1.00 0.00 N ATOM 822 CA SER A 57 6.188 6.170 -3.947 1.00 0.00 C ATOM 823 C SER A 57 5.637 7.593 -3.945 1.00 0.00 C ATOM 824 O SER A 57 5.856 8.356 -4.885 1.00 0.00 O ATOM 825 CB SER A 57 5.094 5.188 -4.370 1.00 0.00 C ATOM 826 OG SER A 57 4.513 5.573 -5.604 1.00 0.00 O ATOM 0 H SER A 57 6.066 5.262 -2.061 1.00 0.00 H new ATOM 0 HA SER A 57 7.010 6.119 -4.662 1.00 0.00 H new ATOM 0 HB2 SER A 57 5.515 4.186 -4.459 1.00 0.00 H new ATOM 0 HB3 SER A 57 4.324 5.143 -3.600 1.00 0.00 H new ATOM 0 HG SER A 57 3.818 4.929 -5.853 1.00 0.00 H new ATOM 832 N MET A 58 4.921 7.942 -2.881 1.00 0.00 N ATOM 833 CA MET A 58 4.339 9.273 -2.755 1.00 0.00 C ATOM 834 C MET A 58 4.783 9.939 -1.456 1.00 0.00 C ATOM 835 O MET A 58 5.043 11.142 -1.422 1.00 0.00 O ATOM 836 CB MET A 58 2.813 9.193 -2.805 1.00 0.00 C ATOM 837 CG MET A 58 2.207 8.408 -1.653 1.00 0.00 C ATOM 838 SD MET A 58 0.443 8.721 -1.450 1.00 0.00 S ATOM 839 CE MET A 58 -0.111 8.655 -3.153 1.00 0.00 C ATOM 0 H MET A 58 4.730 7.322 -2.094 1.00 0.00 H new ATOM 0 HA MET A 58 4.691 9.877 -3.591 1.00 0.00 H new ATOM 0 HB2 MET A 58 2.404 10.203 -2.800 1.00 0.00 H new ATOM 0 HB3 MET A 58 2.512 8.732 -3.746 1.00 0.00 H new ATOM 0 HG2 MET A 58 2.366 7.343 -1.821 1.00 0.00 H new ATOM 0 HG3 MET A 58 2.726 8.666 -0.730 1.00 0.00 H new ATOM 0 HE1 MET A 58 -1.191 8.509 -3.179 1.00 0.00 H new ATOM 0 HE2 MET A 58 0.141 9.589 -3.654 1.00 0.00 H new ATOM 0 HE3 MET A 58 0.379 7.826 -3.663 1.00 0.00 H new ATOM 849 N HIS A 59 4.866 9.150 -0.390 1.00 0.00 N ATOM 850 CA HIS A 59 5.279 9.664 0.911 1.00 0.00 C ATOM 851 C HIS A 59 6.794 9.585 1.072 1.00 0.00 C ATOM 852 O HIS A 59 7.308 9.554 2.190 1.00 0.00 O ATOM 853 CB HIS A 59 4.594 8.882 2.032 1.00 0.00 C ATOM 854 CG HIS A 59 3.103 8.822 1.897 1.00 0.00 C ATOM 855 ND1 HIS A 59 2.290 9.927 2.036 1.00 0.00 N ATOM 856 CD2 HIS A 59 2.280 7.781 1.632 1.00 0.00 C ATOM 857 CE1 HIS A 59 1.030 9.568 1.864 1.00 0.00 C ATOM 858 NE2 HIS A 59 0.997 8.271 1.617 1.00 0.00 N ATOM 0 H HIS A 59 4.653 8.153 -0.401 1.00 0.00 H new ATOM 0 HA HIS A 59 4.980 10.710 0.972 1.00 0.00 H new ATOM 0 HB2 HIS A 59 4.990 7.867 2.050 1.00 0.00 H new ATOM 0 HB3 HIS A 59 4.846 9.339 2.989 1.00 0.00 H new ATOM 0 HD2 HIS A 59 2.577 6.756 1.464 1.00 0.00 H new ATOM 0 HE1 HIS A 59 0.173 10.223 1.916 1.00 0.00 H new ATOM 0 HE2 HIS A 59 0.155 7.722 1.443 1.00 0.00 H new ATOM 866 N ARG A 60 7.502 9.552 -0.052 1.00 0.00 N ATOM 867 CA ARG A 60 8.958 9.474 -0.036 1.00 0.00 C ATOM 868 C ARG A 60 9.549 10.548 0.872 1.00 0.00 C ATOM 869 O ARG A 60 10.510 10.298 1.599 1.00 0.00 O ATOM 870 CB ARG A 60 9.514 9.627 -1.453 1.00 0.00 C ATOM 871 CG ARG A 60 10.984 10.010 -1.493 1.00 0.00 C ATOM 872 CD ARG A 60 11.166 11.520 -1.492 1.00 0.00 C ATOM 873 NE ARG A 60 12.452 11.916 -2.061 1.00 0.00 N ATOM 874 CZ ARG A 60 13.060 13.062 -1.775 1.00 0.00 C ATOM 875 NH1 ARG A 60 12.502 13.920 -0.932 1.00 0.00 N ATOM 876 NH2 ARG A 60 14.228 13.352 -2.333 1.00 0.00 N ATOM 0 H ARG A 60 7.091 9.578 -0.985 1.00 0.00 H new ATOM 0 HA ARG A 60 9.240 8.496 0.354 1.00 0.00 H new ATOM 0 HB2 ARG A 60 9.377 8.689 -1.991 1.00 0.00 H new ATOM 0 HB3 ARG A 60 8.935 10.385 -1.981 1.00 0.00 H new ATOM 0 HG2 ARG A 60 11.497 9.580 -0.633 1.00 0.00 H new ATOM 0 HG3 ARG A 60 11.447 9.587 -2.384 1.00 0.00 H new ATOM 0 HD2 ARG A 60 10.360 11.983 -2.061 1.00 0.00 H new ATOM 0 HD3 ARG A 60 11.091 11.894 -0.471 1.00 0.00 H new ATOM 0 HE ARG A 60 12.908 11.278 -2.713 1.00 0.00 H new ATOM 0 HH11 ARG A 60 11.604 13.701 -0.501 1.00 0.00 H new ATOM 0 HH12 ARG A 60 12.971 14.799 -0.714 1.00 0.00 H new ATOM 0 HH21 ARG A 60 14.660 12.695 -2.982 1.00 0.00 H new ATOM 0 HH22 ARG A 60 14.694 14.232 -2.113 1.00 0.00 H new ATOM 890 N GLU A 61 8.969 11.743 0.824 1.00 0.00 N ATOM 891 CA GLU A 61 9.440 12.854 1.642 1.00 0.00 C ATOM 892 C GLU A 61 9.172 12.593 3.121 1.00 0.00 C ATOM 893 O GLU A 61 9.994 12.917 3.977 1.00 0.00 O ATOM 894 CB GLU A 61 8.762 14.156 1.212 1.00 0.00 C ATOM 895 CG GLU A 61 9.471 14.863 0.069 1.00 0.00 C ATOM 896 CD GLU A 61 8.643 15.986 -0.526 1.00 0.00 C ATOM 897 OE1 GLU A 61 7.401 15.935 -0.408 1.00 0.00 O ATOM 898 OE2 GLU A 61 9.239 16.917 -1.109 1.00 0.00 O ATOM 0 H GLU A 61 8.172 11.966 0.227 1.00 0.00 H new ATOM 0 HA GLU A 61 10.516 12.948 1.497 1.00 0.00 H new ATOM 0 HB2 GLU A 61 7.736 13.940 0.914 1.00 0.00 H new ATOM 0 HB3 GLU A 61 8.710 14.829 2.068 1.00 0.00 H new ATOM 0 HG2 GLU A 61 10.418 15.266 0.428 1.00 0.00 H new ATOM 0 HG3 GLU A 61 9.707 14.139 -0.710 1.00 0.00 H new ATOM 905 N GLU A 62 8.016 12.005 3.412 1.00 0.00 N ATOM 906 CA GLU A 62 7.639 11.702 4.788 1.00 0.00 C ATOM 907 C GLU A 62 8.650 10.757 5.433 1.00 0.00 C ATOM 908 O GLU A 62 9.131 11.006 6.539 1.00 0.00 O ATOM 909 CB GLU A 62 6.242 11.079 4.832 1.00 0.00 C ATOM 910 CG GLU A 62 5.879 10.494 6.187 1.00 0.00 C ATOM 911 CD GLU A 62 5.295 11.526 7.131 1.00 0.00 C ATOM 912 OE1 GLU A 62 4.467 12.344 6.677 1.00 0.00 O ATOM 913 OE2 GLU A 62 5.666 11.518 8.323 1.00 0.00 O ATOM 0 H GLU A 62 7.325 11.729 2.714 1.00 0.00 H new ATOM 0 HA GLU A 62 7.630 12.636 5.350 1.00 0.00 H new ATOM 0 HB2 GLU A 62 5.506 11.838 4.564 1.00 0.00 H new ATOM 0 HB3 GLU A 62 6.179 10.294 4.078 1.00 0.00 H new ATOM 0 HG2 GLU A 62 5.161 9.686 6.049 1.00 0.00 H new ATOM 0 HG3 GLU A 62 6.769 10.056 6.639 1.00 0.00 H new ATOM 920 N LEU A 63 8.965 9.672 4.735 1.00 0.00 N ATOM 921 CA LEU A 63 9.918 8.689 5.239 1.00 0.00 C ATOM 922 C LEU A 63 11.278 9.330 5.496 1.00 0.00 C ATOM 923 O LEU A 63 11.815 9.244 6.600 1.00 0.00 O ATOM 924 CB LEU A 63 10.065 7.536 4.244 1.00 0.00 C ATOM 925 CG LEU A 63 8.774 6.813 3.859 1.00 0.00 C ATOM 926 CD1 LEU A 63 9.057 5.724 2.835 1.00 0.00 C ATOM 927 CD2 LEU A 63 8.103 6.226 5.092 1.00 0.00 C ATOM 0 H LEU A 63 8.575 9.450 3.819 1.00 0.00 H new ATOM 0 HA LEU A 63 9.536 8.300 6.183 1.00 0.00 H new ATOM 0 HB2 LEU A 63 10.526 7.923 3.335 1.00 0.00 H new ATOM 0 HB3 LEU A 63 10.755 6.805 4.665 1.00 0.00 H new ATOM 0 HG LEU A 63 8.095 7.538 3.410 1.00 0.00 H new ATOM 0 HD11 LEU A 63 8.127 5.220 2.573 1.00 0.00 H new ATOM 0 HD12 LEU A 63 9.493 6.170 1.941 1.00 0.00 H new ATOM 0 HD13 LEU A 63 9.755 5.001 3.257 1.00 0.00 H new ATOM 0 HD21 LEU A 63 7.186 5.715 4.799 1.00 0.00 H new ATOM 0 HD22 LEU A 63 8.777 5.515 5.570 1.00 0.00 H new ATOM 0 HD23 LEU A 63 7.864 7.027 5.792 1.00 0.00 H new ATOM 939 N GLU A 64 11.826 9.974 4.471 1.00 0.00 N ATOM 940 CA GLU A 64 13.123 10.631 4.588 1.00 0.00 C ATOM 941 C GLU A 64 13.122 11.637 5.735 1.00 0.00 C ATOM 942 O GLU A 64 14.040 11.664 6.554 1.00 0.00 O ATOM 943 CB GLU A 64 13.483 11.335 3.278 1.00 0.00 C ATOM 944 CG GLU A 64 13.891 10.383 2.167 1.00 0.00 C ATOM 945 CD GLU A 64 15.381 10.102 2.157 1.00 0.00 C ATOM 946 OE1 GLU A 64 16.145 10.938 2.683 1.00 0.00 O ATOM 947 OE2 GLU A 64 15.783 9.048 1.622 1.00 0.00 O ATOM 0 H GLU A 64 11.393 10.055 3.551 1.00 0.00 H new ATOM 0 HA GLU A 64 13.871 9.867 4.799 1.00 0.00 H new ATOM 0 HB2 GLU A 64 12.628 11.923 2.945 1.00 0.00 H new ATOM 0 HB3 GLU A 64 14.298 12.034 3.463 1.00 0.00 H new ATOM 0 HG2 GLU A 64 13.349 9.444 2.281 1.00 0.00 H new ATOM 0 HG3 GLU A 64 13.598 10.806 1.206 1.00 0.00 H new ATOM 954 N LYS A 65 12.083 12.464 5.788 1.00 0.00 N ATOM 955 CA LYS A 65 11.959 13.472 6.834 1.00 0.00 C ATOM 956 C LYS A 65 11.961 12.826 8.215 1.00 0.00 C ATOM 957 O LYS A 65 12.752 13.195 9.083 1.00 0.00 O ATOM 958 CB LYS A 65 10.676 14.283 6.640 1.00 0.00 C ATOM 959 CG LYS A 65 10.692 15.626 7.349 1.00 0.00 C ATOM 960 CD LYS A 65 9.690 16.591 6.739 1.00 0.00 C ATOM 961 CE LYS A 65 8.270 16.272 7.180 1.00 0.00 C ATOM 962 NZ LYS A 65 7.608 15.304 6.262 1.00 0.00 N ATOM 0 H LYS A 65 11.314 12.456 5.118 1.00 0.00 H new ATOM 0 HA LYS A 65 12.818 14.140 6.764 1.00 0.00 H new ATOM 0 HB2 LYS A 65 10.517 14.446 5.574 1.00 0.00 H new ATOM 0 HB3 LYS A 65 9.829 13.700 7.003 1.00 0.00 H new ATOM 0 HG2 LYS A 65 10.464 15.483 8.405 1.00 0.00 H new ATOM 0 HG3 LYS A 65 11.692 16.056 7.294 1.00 0.00 H new ATOM 0 HD2 LYS A 65 9.942 17.611 7.030 1.00 0.00 H new ATOM 0 HD3 LYS A 65 9.754 16.544 5.652 1.00 0.00 H new ATOM 0 HE2 LYS A 65 8.287 15.862 8.190 1.00 0.00 H new ATOM 0 HE3 LYS A 65 7.687 17.192 7.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 6.730 15.721 5.892 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 8.247 15.083 5.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 7.384 14.431 6.781 1.00 0.00 H new ATOM 976 N SER A 66 11.070 11.859 8.412 1.00 0.00 N ATOM 977 CA SER A 66 10.967 11.163 9.689 1.00 0.00 C ATOM 978 C SER A 66 12.275 10.453 10.028 1.00 0.00 C ATOM 979 O SER A 66 13.190 10.391 9.209 1.00 0.00 O ATOM 980 CB SER A 66 9.820 10.152 9.652 1.00 0.00 C ATOM 981 OG SER A 66 10.021 9.189 8.633 1.00 0.00 O ATOM 0 H SER A 66 10.409 11.540 7.703 1.00 0.00 H new ATOM 0 HA SER A 66 10.764 11.903 10.463 1.00 0.00 H new ATOM 0 HB2 SER A 66 9.740 9.653 10.618 1.00 0.00 H new ATOM 0 HB3 SER A 66 8.877 10.673 9.483 1.00 0.00 H new ATOM 0 HG SER A 66 10.763 9.471 8.058 1.00 0.00 H new ATOM 987 N GLY A 67 12.354 9.919 11.243 1.00 0.00 N ATOM 988 CA GLY A 67 13.552 9.221 11.670 1.00 0.00 C ATOM 989 C GLY A 67 13.642 7.820 11.096 1.00 0.00 C ATOM 990 O GLY A 67 13.831 6.851 11.833 1.00 0.00 O ATOM 0 H GLY A 67 11.609 9.957 11.939 1.00 0.00 H new ATOM 0 HA2 GLY A 67 14.429 9.792 11.366 1.00 0.00 H new ATOM 0 HA3 GLY A 67 13.569 9.166 12.758 1.00 0.00 H new ATOM 994 N HIS A 68 13.506 7.712 9.779 1.00 0.00 N ATOM 995 CA HIS A 68 13.573 6.419 9.107 1.00 0.00 C ATOM 996 C HIS A 68 14.568 6.458 7.951 1.00 0.00 C ATOM 997 O HIS A 68 14.202 6.750 6.813 1.00 0.00 O ATOM 998 CB HIS A 68 12.190 6.017 8.592 1.00 0.00 C ATOM 999 CG HIS A 68 11.167 5.869 9.675 1.00 0.00 C ATOM 1000 ND1 HIS A 68 11.378 5.117 10.812 1.00 0.00 N ATOM 1001 CD2 HIS A 68 9.921 6.383 9.792 1.00 0.00 C ATOM 1002 CE1 HIS A 68 10.304 5.174 11.580 1.00 0.00 C ATOM 1003 NE2 HIS A 68 9.405 5.937 10.984 1.00 0.00 N ATOM 0 H HIS A 68 13.349 8.504 9.155 1.00 0.00 H new ATOM 0 HA HIS A 68 13.913 5.678 9.830 1.00 0.00 H new ATOM 0 HB2 HIS A 68 11.846 6.765 7.878 1.00 0.00 H new ATOM 0 HB3 HIS A 68 12.273 5.075 8.051 1.00 0.00 H new ATOM 0 HD2 HIS A 68 9.424 7.025 9.080 1.00 0.00 H new ATOM 0 HE1 HIS A 68 10.182 4.681 12.533 1.00 0.00 H new ATOM 0 HE2 HIS A 68 8.479 6.159 11.350 1.00 0.00 H new ATOM 1011 N GLY A 69 15.829 6.163 8.252 1.00 0.00 N ATOM 1012 CA GLY A 69 16.857 6.170 7.228 1.00 0.00 C ATOM 1013 C GLY A 69 16.767 4.970 6.307 1.00 0.00 C ATOM 1014 O GLY A 69 16.165 5.045 5.237 1.00 0.00 O ATOM 0 H GLY A 69 16.157 5.919 9.187 1.00 0.00 H new ATOM 0 HA2 GLY A 69 16.772 7.083 6.639 1.00 0.00 H new ATOM 0 HA3 GLY A 69 17.838 6.187 7.703 1.00 0.00 H new ATOM 1018 N GLN A 70 17.370 3.860 6.723 1.00 0.00 N ATOM 1019 CA GLN A 70 17.356 2.640 5.925 1.00 0.00 C ATOM 1020 C GLN A 70 16.483 1.573 6.578 1.00 0.00 C ATOM 1021 O GLN A 70 16.417 1.474 7.803 1.00 0.00 O ATOM 1022 CB GLN A 70 18.780 2.109 5.743 1.00 0.00 C ATOM 1023 CG GLN A 70 19.429 1.651 7.039 1.00 0.00 C ATOM 1024 CD GLN A 70 20.519 0.622 6.813 1.00 0.00 C ATOM 1025 OE1 GLN A 70 21.413 0.817 5.990 1.00 0.00 O ATOM 1026 NE2 GLN A 70 20.449 -0.484 7.546 1.00 0.00 N ATOM 0 H GLN A 70 17.873 3.781 7.607 1.00 0.00 H new ATOM 0 HA GLN A 70 16.937 2.879 4.948 1.00 0.00 H new ATOM 0 HB2 GLN A 70 18.761 1.275 5.041 1.00 0.00 H new ATOM 0 HB3 GLN A 70 19.395 2.889 5.294 1.00 0.00 H new ATOM 0 HG2 GLN A 70 19.850 2.514 7.555 1.00 0.00 H new ATOM 0 HG3 GLN A 70 18.666 1.229 7.694 1.00 0.00 H new ATOM 0 HE21 GLN A 70 19.690 -0.604 8.217 1.00 0.00 H new ATOM 0 HE22 GLN A 70 21.154 -1.213 7.438 1.00 0.00 H new ATOM 1035 N SER A 71 15.814 0.776 5.751 1.00 0.00 N ATOM 1036 CA SER A 71 14.941 -0.281 6.247 1.00 0.00 C ATOM 1037 C SER A 71 15.461 -1.655 5.832 1.00 0.00 C ATOM 1038 O SER A 71 14.692 -2.526 5.429 1.00 0.00 O ATOM 1039 CB SER A 71 13.517 -0.084 5.725 1.00 0.00 C ATOM 1040 OG SER A 71 12.603 -0.925 6.406 1.00 0.00 O ATOM 0 H SER A 71 15.860 0.842 4.734 1.00 0.00 H new ATOM 0 HA SER A 71 14.931 -0.228 7.336 1.00 0.00 H new ATOM 0 HB2 SER A 71 13.221 0.957 5.851 1.00 0.00 H new ATOM 0 HB3 SER A 71 13.485 -0.297 4.657 1.00 0.00 H new ATOM 0 HG SER A 71 12.869 -1.861 6.287 1.00 0.00 H new