USER MOD reduce.3.24.130724 H: found=0, std=0, add=413, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 407 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 41 CYS SG : rot 70:sc= -2.13! USER MOD Set 1.2: A 44 CYS SG : rot -48:sc= 0.812 USER MOD Set 1.3: A 57 HIS : no HD1:sc= -4.78! K(o=-11!,f=-9) USER MOD Set 1.4: A 61 SER OG : rot 170:sc= 0 USER MOD Set 1.5: A 62 HIS : no HD1:sc= -4.52! C(o=-11!,f=-11!) USER MOD Set 2.1: A 10 CYS SG : rot 130:sc= -1.46 USER MOD Set 2.2: A 13 CYS SG : rot -37:sc= -0.707 USER MOD Set 2.3: A 26 HIS : no HD1:sc= -1.83 K(o=-11,f=-12) USER MOD Set 2.4: A 30 HIS : no HD1:sc= -7.29! C(o=-11!,f=-11!) USER MOD Single : A 9 GLN : amide:sc= -6.45! C(o=-6.5!,f=-8.1!) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 CYS SG : rot -70:sc= -2.46 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ -158:sc=-0.00575 (180deg=-0.555) USER MOD Single : A 22 SER OG : rot -169:sc= -0.977 USER MOD Single : A 24 ASN : amide:sc= -0.0108 X(o=-0.011,f=-0.21) USER MOD Single : A 27 GLN : amide:sc= -1.3 K(o=-1.3,f=-4.4!) USER MOD Single : A 29 LYS NZ :NH3+ -116:sc= 0 (180deg=-0.641) USER MOD Single : A 46 LYS NZ :NH3+ -132:sc= 0.881 (180deg=-1.74) USER MOD Single : A 50 LYS NZ :NH3+ -160:sc= 0.289 (180deg=0.189) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 59 SER OG : rot -34:sc= 0.23 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -7.055 -10.470 11.067 1.00 0.00 N ATOM 60 CA GLY A 7 -7.513 -9.112 10.838 1.00 0.00 C ATOM 61 C GLY A 7 -7.279 -8.654 9.412 1.00 0.00 C ATOM 62 O GLY A 7 -6.320 -9.077 8.766 1.00 0.00 O ATOM 0 HA2 GLY A 7 -8.577 -9.047 11.067 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.998 -8.438 11.522 1.00 0.00 H new ATOM 66 N LEU A 8 -8.157 -7.788 8.919 1.00 0.00 N ATOM 67 CA LEU A 8 -8.043 -7.272 7.559 1.00 0.00 C ATOM 68 C LEU A 8 -6.879 -6.292 7.444 1.00 0.00 C ATOM 69 O LEU A 8 -6.486 -5.665 8.427 1.00 0.00 O ATOM 70 CB LEU A 8 -9.345 -6.588 7.141 1.00 0.00 C ATOM 71 CG LEU A 8 -10.625 -7.400 7.341 1.00 0.00 C ATOM 72 CD1 LEU A 8 -11.847 -6.499 7.258 1.00 0.00 C ATOM 73 CD2 LEU A 8 -10.713 -8.518 6.313 1.00 0.00 C ATOM 0 H LEU A 8 -8.956 -7.428 9.441 1.00 0.00 H new ATOM 0 HA LEU A 8 -7.852 -8.113 6.892 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -9.438 -5.657 7.700 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -9.269 -6.321 6.087 1.00 0.00 H new ATOM 0 HG LEU A 8 -10.597 -7.848 8.334 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -12.749 -7.094 7.403 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -11.789 -5.735 8.033 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -11.881 -6.021 6.279 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -11.630 -9.086 6.470 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -10.718 -8.091 5.310 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -9.854 -9.180 6.421 1.00 0.00 H new ATOM 85 N GLN A 9 -6.337 -6.165 6.238 1.00 0.00 N ATOM 86 CA GLN A 9 -5.220 -5.260 5.995 1.00 0.00 C ATOM 87 C GLN A 9 -5.433 -4.463 4.712 1.00 0.00 C ATOM 88 O GLN A 9 -5.463 -5.026 3.617 1.00 0.00 O ATOM 89 CB GLN A 9 -3.909 -6.044 5.911 1.00 0.00 C ATOM 90 CG GLN A 9 -2.674 -5.160 5.848 1.00 0.00 C ATOM 91 CD GLN A 9 -2.129 -4.820 7.222 1.00 0.00 C ATOM 92 OE1 GLN A 9 -2.038 -5.682 8.097 1.00 0.00 O ATOM 93 NE2 GLN A 9 -1.763 -3.559 7.418 1.00 0.00 N ATOM 0 H GLN A 9 -6.653 -6.677 5.414 1.00 0.00 H new ATOM 0 HA GLN A 9 -5.164 -4.561 6.830 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.832 -6.700 6.778 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -3.934 -6.683 5.028 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -1.900 -5.664 5.269 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -2.918 -4.238 5.320 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -1.856 -2.878 6.664 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -1.389 -3.271 8.322 1.00 0.00 H new ATOM 102 N CYS A 10 -5.582 -3.151 4.854 1.00 0.00 N ATOM 103 CA CYS A 10 -5.794 -2.276 3.707 1.00 0.00 C ATOM 104 C CYS A 10 -4.531 -2.178 2.857 1.00 0.00 C ATOM 105 O CYS A 10 -3.417 -2.241 3.375 1.00 0.00 O ATOM 106 CB CYS A 10 -6.218 -0.882 4.174 1.00 0.00 C ATOM 107 SG CYS A 10 -6.006 0.419 2.917 1.00 0.00 S ATOM 0 H CYS A 10 -5.560 -2.669 5.753 1.00 0.00 H new ATOM 0 HA CYS A 10 -6.589 -2.704 3.097 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -7.265 -0.914 4.475 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.640 -0.615 5.059 1.00 0.00 H new ATOM 0 HG CYS A 10 -7.107 1.102 2.810 1.00 0.00 H new ATOM 112 N GLU A 11 -4.715 -2.023 1.550 1.00 0.00 N ATOM 113 CA GLU A 11 -3.590 -1.917 0.628 1.00 0.00 C ATOM 114 C GLU A 11 -3.321 -0.460 0.262 1.00 0.00 C ATOM 115 O GLU A 11 -2.187 -0.082 -0.030 1.00 0.00 O ATOM 116 CB GLU A 11 -3.861 -2.731 -0.639 1.00 0.00 C ATOM 117 CG GLU A 11 -4.905 -2.108 -1.550 1.00 0.00 C ATOM 118 CD GLU A 11 -5.161 -2.934 -2.796 1.00 0.00 C ATOM 119 OE1 GLU A 11 -4.330 -2.880 -3.726 1.00 0.00 O ATOM 120 OE2 GLU A 11 -6.193 -3.636 -2.839 1.00 0.00 O ATOM 0 H GLU A 11 -5.632 -1.968 1.106 1.00 0.00 H new ATOM 0 HA GLU A 11 -2.707 -2.317 1.126 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -2.929 -2.846 -1.193 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -4.189 -3.731 -0.355 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -5.838 -1.990 -0.999 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -4.578 -1.110 -1.841 1.00 0.00 H new ATOM 127 N ILE A 12 -4.373 0.352 0.281 1.00 0.00 N ATOM 128 CA ILE A 12 -4.252 1.766 -0.048 1.00 0.00 C ATOM 129 C ILE A 12 -3.164 2.433 0.787 1.00 0.00 C ATOM 130 O ILE A 12 -2.207 2.991 0.249 1.00 0.00 O ATOM 131 CB ILE A 12 -5.581 2.512 0.171 1.00 0.00 C ATOM 132 CG1 ILE A 12 -6.646 1.997 -0.800 1.00 0.00 C ATOM 133 CG2 ILE A 12 -5.382 4.011 0.002 1.00 0.00 C ATOM 134 CD1 ILE A 12 -7.546 0.938 -0.204 1.00 0.00 C ATOM 0 H ILE A 12 -5.319 0.054 0.521 1.00 0.00 H new ATOM 0 HA ILE A 12 -3.984 1.822 -1.103 1.00 0.00 H new ATOM 0 HB ILE A 12 -5.923 2.324 1.189 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -7.257 2.835 -1.134 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -6.154 1.589 -1.683 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -6.331 4.524 0.160 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -4.652 4.365 0.730 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -5.020 4.219 -1.005 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -8.276 0.620 -0.948 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -6.946 0.082 0.105 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -8.066 1.348 0.662 1.00 0.00 H new ATOM 146 N CYS A 13 -3.316 2.371 2.106 1.00 0.00 N ATOM 147 CA CYS A 13 -2.347 2.967 3.017 1.00 0.00 C ATOM 148 C CYS A 13 -1.600 1.889 3.798 1.00 0.00 C ATOM 149 O CYS A 13 -0.402 2.008 4.049 1.00 0.00 O ATOM 150 CB CYS A 13 -3.047 3.921 3.987 1.00 0.00 C ATOM 151 SG CYS A 13 -4.266 3.114 5.074 1.00 0.00 S ATOM 0 H CYS A 13 -4.102 1.913 2.568 1.00 0.00 H new ATOM 0 HA CYS A 13 -1.625 3.528 2.423 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.294 4.411 4.604 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.548 4.702 3.414 1.00 0.00 H new ATOM 0 HG CYS A 13 -4.880 2.176 4.416 1.00 0.00 H new ATOM 156 N GLY A 14 -2.318 0.837 4.178 1.00 0.00 N ATOM 157 CA GLY A 14 -1.707 -0.247 4.926 1.00 0.00 C ATOM 158 C GLY A 14 -2.241 -0.348 6.341 1.00 0.00 C ATOM 159 O GLY A 14 -1.504 -0.684 7.268 1.00 0.00 O ATOM 0 H GLY A 14 -3.312 0.716 3.982 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.884 -1.188 4.406 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -0.628 -0.099 4.958 1.00 0.00 H new ATOM 163 N PHE A 15 -3.527 -0.056 6.509 1.00 0.00 N ATOM 164 CA PHE A 15 -4.159 -0.114 7.822 1.00 0.00 C ATOM 165 C PHE A 15 -4.706 -1.510 8.101 1.00 0.00 C ATOM 166 O PHE A 15 -4.637 -2.399 7.252 1.00 0.00 O ATOM 167 CB PHE A 15 -5.286 0.917 7.914 1.00 0.00 C ATOM 168 CG PHE A 15 -5.719 1.207 9.323 1.00 0.00 C ATOM 169 CD1 PHE A 15 -4.855 1.822 10.215 1.00 0.00 C ATOM 170 CD2 PHE A 15 -6.990 0.863 9.755 1.00 0.00 C ATOM 171 CE1 PHE A 15 -5.251 2.091 11.512 1.00 0.00 C ATOM 172 CE2 PHE A 15 -7.391 1.130 11.051 1.00 0.00 C ATOM 173 CZ PHE A 15 -6.520 1.743 11.930 1.00 0.00 C ATOM 0 H PHE A 15 -4.151 0.223 5.752 1.00 0.00 H new ATOM 0 HA PHE A 15 -3.403 0.117 8.573 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -4.958 1.845 7.445 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -6.144 0.558 7.345 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -3.861 2.094 9.893 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -7.674 0.381 9.072 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -4.569 2.573 12.197 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -8.385 0.859 11.376 1.00 0.00 H new ATOM 0 HZ PHE A 15 -6.831 1.950 12.943 1.00 0.00 H new ATOM 183 N THR A 16 -5.252 -1.696 9.299 1.00 0.00 N ATOM 184 CA THR A 16 -5.810 -2.984 9.693 1.00 0.00 C ATOM 185 C THR A 16 -7.086 -2.804 10.508 1.00 0.00 C ATOM 186 O THR A 16 -7.137 -1.984 11.425 1.00 0.00 O ATOM 187 CB THR A 16 -4.801 -3.806 10.516 1.00 0.00 C ATOM 188 OG1 THR A 16 -4.056 -2.943 11.382 1.00 0.00 O ATOM 189 CG2 THR A 16 -3.847 -4.562 9.603 1.00 0.00 C ATOM 0 H THR A 16 -5.320 -0.971 10.013 1.00 0.00 H new ATOM 0 HA THR A 16 -6.041 -3.522 8.774 1.00 0.00 H new ATOM 0 HB THR A 16 -5.357 -4.528 11.114 1.00 0.00 H new ATOM 0 HG1 THR A 16 -3.418 -3.474 11.903 1.00 0.00 H new ATOM 0 HG21 THR A 16 -3.143 -5.135 10.207 1.00 0.00 H new ATOM 0 HG22 THR A 16 -4.414 -5.240 8.965 1.00 0.00 H new ATOM 0 HG23 THR A 16 -3.299 -3.853 8.982 1.00 0.00 H new ATOM 197 N CYS A 17 -8.113 -3.575 10.168 1.00 0.00 N ATOM 198 CA CYS A 17 -9.390 -3.500 10.869 1.00 0.00 C ATOM 199 C CYS A 17 -10.053 -4.872 10.939 1.00 0.00 C ATOM 200 O CYS A 17 -9.997 -5.649 9.985 1.00 0.00 O ATOM 201 CB CYS A 17 -10.320 -2.505 10.173 1.00 0.00 C ATOM 202 SG CYS A 17 -11.525 -1.727 11.274 1.00 0.00 S ATOM 0 H CYS A 17 -8.086 -4.259 9.412 1.00 0.00 H new ATOM 0 HA CYS A 17 -9.199 -3.157 11.886 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -9.717 -1.727 9.704 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -10.853 -3.020 9.374 1.00 0.00 H new ATOM 0 HG CYS A 17 -12.408 -2.607 11.642 1.00 0.00 H new ATOM 208 N ARG A 18 -10.680 -5.163 12.074 1.00 0.00 N ATOM 209 CA ARG A 18 -11.351 -6.443 12.269 1.00 0.00 C ATOM 210 C ARG A 18 -12.739 -6.431 11.634 1.00 0.00 C ATOM 211 O ARG A 18 -13.103 -7.348 10.900 1.00 0.00 O ATOM 212 CB ARG A 18 -11.464 -6.761 13.761 1.00 0.00 C ATOM 213 CG ARG A 18 -10.194 -7.348 14.356 1.00 0.00 C ATOM 214 CD ARG A 18 -9.268 -6.260 14.877 1.00 0.00 C ATOM 215 NE ARG A 18 -8.297 -6.780 15.835 1.00 0.00 N ATOM 216 CZ ARG A 18 -7.202 -7.445 15.484 1.00 0.00 C ATOM 217 NH1 ARG A 18 -6.941 -7.669 14.203 1.00 0.00 N ATOM 218 NH2 ARG A 18 -6.365 -7.887 16.414 1.00 0.00 N ATOM 0 H ARG A 18 -10.737 -4.530 12.872 1.00 0.00 H new ATOM 0 HA ARG A 18 -10.755 -7.216 11.784 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -11.720 -5.849 14.300 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -12.285 -7.462 13.913 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -10.452 -8.028 15.168 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -9.675 -7.937 13.600 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -8.741 -5.801 14.040 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -9.860 -5.476 15.350 1.00 0.00 H new ATOM 0 HE ARG A 18 -8.469 -6.624 16.828 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -7.582 -7.330 13.485 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -6.100 -8.180 13.936 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -6.562 -7.716 17.400 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -5.525 -8.397 16.143 1.00 0.00 H new ATOM 232 N GLN A 19 -13.508 -5.386 11.924 1.00 0.00 N ATOM 233 CA GLN A 19 -14.855 -5.256 11.383 1.00 0.00 C ATOM 234 C GLN A 19 -14.815 -4.963 9.887 1.00 0.00 C ATOM 235 O GLN A 19 -14.210 -3.984 9.451 1.00 0.00 O ATOM 236 CB GLN A 19 -15.615 -4.146 12.111 1.00 0.00 C ATOM 237 CG GLN A 19 -15.936 -4.478 13.560 1.00 0.00 C ATOM 238 CD GLN A 19 -16.217 -3.244 14.393 1.00 0.00 C ATOM 239 OE1 GLN A 19 -17.107 -2.454 14.074 1.00 0.00 O ATOM 240 NE2 GLN A 19 -15.458 -3.070 15.469 1.00 0.00 N ATOM 0 H GLN A 19 -13.221 -4.618 12.530 1.00 0.00 H new ATOM 0 HA GLN A 19 -15.373 -6.203 11.536 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -15.024 -3.231 12.079 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -16.544 -3.944 11.579 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -16.802 -5.139 13.594 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -15.100 -5.024 13.997 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -14.732 -3.749 15.696 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -15.601 -2.257 16.068 1.00 0.00 H new ATOM 249 N LYS A 20 -15.463 -5.819 9.104 1.00 0.00 N ATOM 250 CA LYS A 20 -15.502 -5.653 7.656 1.00 0.00 C ATOM 251 C LYS A 20 -16.041 -4.276 7.281 1.00 0.00 C ATOM 252 O LYS A 20 -15.396 -3.526 6.548 1.00 0.00 O ATOM 253 CB LYS A 20 -16.370 -6.742 7.021 1.00 0.00 C ATOM 254 CG LYS A 20 -16.334 -6.739 5.502 1.00 0.00 C ATOM 255 CD LYS A 20 -15.110 -7.466 4.972 1.00 0.00 C ATOM 256 CE LYS A 20 -15.398 -8.940 4.728 1.00 0.00 C ATOM 257 NZ LYS A 20 -15.080 -9.771 5.922 1.00 0.00 N ATOM 0 H LYS A 20 -15.969 -6.635 9.448 1.00 0.00 H new ATOM 0 HA LYS A 20 -14.484 -5.741 7.277 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -16.039 -7.716 7.382 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -17.400 -6.613 7.352 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -17.236 -7.213 5.115 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -16.333 -5.711 5.139 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -14.783 -7.000 4.043 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -14.291 -7.367 5.684 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -16.449 -9.067 4.467 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -14.813 -9.288 3.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -14.926 -10.757 5.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -14.219 -9.408 6.379 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -15.872 -9.730 6.594 1.00 0.00 H new ATOM 271 N ALA A 21 -17.225 -3.950 7.788 1.00 0.00 N ATOM 272 CA ALA A 21 -17.848 -2.662 7.509 1.00 0.00 C ATOM 273 C ALA A 21 -16.880 -1.515 7.778 1.00 0.00 C ATOM 274 O ALA A 21 -16.762 -0.589 6.975 1.00 0.00 O ATOM 275 CB ALA A 21 -19.111 -2.495 8.341 1.00 0.00 C ATOM 0 H ALA A 21 -17.773 -4.560 8.395 1.00 0.00 H new ATOM 0 HA ALA A 21 -18.116 -2.637 6.453 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -19.566 -1.529 8.122 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -19.815 -3.291 8.097 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -18.858 -2.546 9.400 1.00 0.00 H new ATOM 281 N SER A 22 -16.190 -1.582 8.912 1.00 0.00 N ATOM 282 CA SER A 22 -15.235 -0.546 9.288 1.00 0.00 C ATOM 283 C SER A 22 -14.221 -0.310 8.172 1.00 0.00 C ATOM 284 O SER A 22 -13.996 0.826 7.753 1.00 0.00 O ATOM 285 CB SER A 22 -14.510 -0.935 10.578 1.00 0.00 C ATOM 286 OG SER A 22 -15.421 -1.076 11.653 1.00 0.00 O ATOM 0 H SER A 22 -16.274 -2.343 9.586 1.00 0.00 H new ATOM 0 HA SER A 22 -15.787 0.379 9.455 1.00 0.00 H new ATOM 0 HB2 SER A 22 -13.972 -1.871 10.428 1.00 0.00 H new ATOM 0 HB3 SER A 22 -13.767 -0.176 10.824 1.00 0.00 H new ATOM 0 HG SER A 22 -14.925 -1.152 12.495 1.00 0.00 H new ATOM 292 N LEU A 23 -13.613 -1.391 7.696 1.00 0.00 N ATOM 293 CA LEU A 23 -12.623 -1.303 6.629 1.00 0.00 C ATOM 294 C LEU A 23 -13.126 -0.423 5.490 1.00 0.00 C ATOM 295 O LEU A 23 -12.506 0.584 5.150 1.00 0.00 O ATOM 296 CB LEU A 23 -12.289 -2.700 6.100 1.00 0.00 C ATOM 297 CG LEU A 23 -11.102 -2.788 5.140 1.00 0.00 C ATOM 298 CD1 LEU A 23 -9.795 -2.572 5.886 1.00 0.00 C ATOM 299 CD2 LEU A 23 -11.095 -4.131 4.424 1.00 0.00 C ATOM 0 H LEU A 23 -13.788 -2.338 8.032 1.00 0.00 H new ATOM 0 HA LEU A 23 -11.721 -0.851 7.041 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -12.091 -3.351 6.951 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -13.170 -3.095 5.594 1.00 0.00 H new ATOM 0 HG LEU A 23 -11.203 -2.001 4.393 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -8.962 -2.638 5.187 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -9.800 -1.587 6.352 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -9.685 -3.336 6.655 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -10.244 -4.177 3.745 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -11.018 -4.934 5.157 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -12.019 -4.246 3.857 1.00 0.00 H new ATOM 311 N ASN A 24 -14.256 -0.809 4.905 1.00 0.00 N ATOM 312 CA ASN A 24 -14.844 -0.053 3.805 1.00 0.00 C ATOM 313 C ASN A 24 -14.851 1.441 4.113 1.00 0.00 C ATOM 314 O ASN A 24 -14.309 2.244 3.354 1.00 0.00 O ATOM 315 CB ASN A 24 -16.270 -0.536 3.533 1.00 0.00 C ATOM 316 CG ASN A 24 -16.306 -1.756 2.634 1.00 0.00 C ATOM 317 OD1 ASN A 24 -15.700 -1.770 1.562 1.00 0.00 O ATOM 318 ND2 ASN A 24 -17.020 -2.789 3.067 1.00 0.00 N ATOM 0 H ASN A 24 -14.782 -1.640 5.174 1.00 0.00 H new ATOM 0 HA ASN A 24 -14.235 -0.219 2.916 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -16.758 -0.771 4.479 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -16.841 0.269 3.071 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -17.082 -3.638 2.505 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -17.506 -2.734 3.962 1.00 0.00 H new ATOM 325 N TRP A 25 -15.467 1.805 5.232 1.00 0.00 N ATOM 326 CA TRP A 25 -15.544 3.203 5.641 1.00 0.00 C ATOM 327 C TRP A 25 -14.152 3.820 5.735 1.00 0.00 C ATOM 328 O TRP A 25 -13.984 5.027 5.556 1.00 0.00 O ATOM 329 CB TRP A 25 -16.260 3.323 6.987 1.00 0.00 C ATOM 330 CG TRP A 25 -16.497 4.742 7.409 1.00 0.00 C ATOM 331 CD1 TRP A 25 -15.561 5.633 7.851 1.00 0.00 C ATOM 332 CD2 TRP A 25 -17.752 5.431 7.432 1.00 0.00 C ATOM 333 NE1 TRP A 25 -16.158 6.834 8.146 1.00 0.00 N ATOM 334 CE2 TRP A 25 -17.501 6.737 7.897 1.00 0.00 C ATOM 335 CE3 TRP A 25 -19.062 5.073 7.103 1.00 0.00 C ATOM 336 CZ2 TRP A 25 -18.513 7.682 8.041 1.00 0.00 C ATOM 337 CZ3 TRP A 25 -20.065 6.012 7.247 1.00 0.00 C ATOM 338 CH2 TRP A 25 -19.787 7.304 7.712 1.00 0.00 C ATOM 0 H TRP A 25 -15.920 1.152 5.872 1.00 0.00 H new ATOM 0 HA TRP A 25 -16.112 3.746 4.886 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -17.217 2.804 6.929 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -15.669 2.818 7.751 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -14.506 5.424 7.953 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -15.679 7.664 8.494 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -19.286 4.080 6.743 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -18.301 8.678 8.400 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -21.081 5.745 6.997 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -20.593 8.015 7.813 1.00 0.00 H new ATOM 349 N HIS A 26 -13.157 2.985 6.016 1.00 0.00 N ATOM 350 CA HIS A 26 -11.779 3.449 6.133 1.00 0.00 C ATOM 351 C HIS A 26 -11.142 3.611 4.756 1.00 0.00 C ATOM 352 O HIS A 26 -10.107 4.261 4.614 1.00 0.00 O ATOM 353 CB HIS A 26 -10.959 2.472 6.976 1.00 0.00 C ATOM 354 CG HIS A 26 -9.513 2.416 6.590 1.00 0.00 C ATOM 355 ND1 HIS A 26 -8.532 3.134 7.242 1.00 0.00 N ATOM 356 CD2 HIS A 26 -8.883 1.721 5.615 1.00 0.00 C ATOM 357 CE1 HIS A 26 -7.362 2.884 6.683 1.00 0.00 C ATOM 358 NE2 HIS A 26 -7.547 2.029 5.693 1.00 0.00 N ATOM 0 H HIS A 26 -13.279 1.984 6.167 1.00 0.00 H new ATOM 0 HA HIS A 26 -11.789 4.421 6.626 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -11.036 2.757 8.025 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -11.390 1.475 6.884 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -9.345 1.049 4.907 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -6.415 3.307 6.984 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -6.816 1.658 5.085 1.00 0.00 H new ATOM 366 N GLN A 27 -11.767 3.014 3.746 1.00 0.00 N ATOM 367 CA GLN A 27 -11.260 3.091 2.381 1.00 0.00 C ATOM 368 C GLN A 27 -11.854 4.288 1.646 1.00 0.00 C ATOM 369 O GLN A 27 -11.138 5.043 0.988 1.00 0.00 O ATOM 370 CB GLN A 27 -11.578 1.802 1.623 1.00 0.00 C ATOM 371 CG GLN A 27 -10.777 0.601 2.100 1.00 0.00 C ATOM 372 CD GLN A 27 -11.403 -0.718 1.694 1.00 0.00 C ATOM 373 OE1 GLN A 27 -12.621 -0.820 1.544 1.00 0.00 O ATOM 374 NE2 GLN A 27 -10.572 -1.738 1.513 1.00 0.00 N ATOM 0 H GLN A 27 -12.625 2.472 3.847 1.00 0.00 H new ATOM 0 HA GLN A 27 -10.178 3.218 2.429 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -12.641 1.583 1.726 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -11.386 1.958 0.561 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -9.767 0.659 1.695 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -10.687 0.637 3.186 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -9.569 -1.609 1.648 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -10.937 -2.650 1.239 1.00 0.00 H new ATOM 383 N ARG A 28 -13.168 4.454 1.762 1.00 0.00 N ATOM 384 CA ARG A 28 -13.859 5.558 1.106 1.00 0.00 C ATOM 385 C ARG A 28 -13.106 6.869 1.312 1.00 0.00 C ATOM 386 O ARG A 28 -13.039 7.707 0.412 1.00 0.00 O ATOM 387 CB ARG A 28 -15.285 5.686 1.645 1.00 0.00 C ATOM 388 CG ARG A 28 -15.369 6.408 2.980 1.00 0.00 C ATOM 389 CD ARG A 28 -16.763 6.311 3.579 1.00 0.00 C ATOM 390 NE ARG A 28 -17.651 7.352 3.070 1.00 0.00 N ATOM 391 CZ ARG A 28 -18.971 7.219 2.990 1.00 0.00 C ATOM 392 NH1 ARG A 28 -19.552 6.094 3.384 1.00 0.00 N ATOM 393 NH2 ARG A 28 -19.711 8.213 2.516 1.00 0.00 N ATOM 0 H ARG A 28 -13.775 3.839 2.304 1.00 0.00 H new ATOM 0 HA ARG A 28 -13.899 5.346 0.038 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -15.894 6.219 0.915 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -15.715 4.690 1.753 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -14.644 5.980 3.672 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -15.102 7.456 2.845 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -17.186 5.332 3.355 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -16.697 6.389 4.664 1.00 0.00 H new ATOM 0 HE ARG A 28 -17.235 8.230 2.759 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -18.986 5.328 3.749 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -20.565 5.994 3.322 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -19.267 9.080 2.213 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -20.724 8.110 2.455 1.00 0.00 H new ATOM 407 N LYS A 29 -12.541 7.041 2.502 1.00 0.00 N ATOM 408 CA LYS A 29 -11.792 8.249 2.827 1.00 0.00 C ATOM 409 C LYS A 29 -10.613 8.430 1.876 1.00 0.00 C ATOM 410 O LYS A 29 -10.327 9.543 1.432 1.00 0.00 O ATOM 411 CB LYS A 29 -11.291 8.190 4.272 1.00 0.00 C ATOM 412 CG LYS A 29 -9.975 7.448 4.429 1.00 0.00 C ATOM 413 CD LYS A 29 -9.425 7.581 5.839 1.00 0.00 C ATOM 414 CE LYS A 29 -10.089 6.598 6.791 1.00 0.00 C ATOM 415 NZ LYS A 29 -11.271 7.196 7.470 1.00 0.00 N ATOM 0 H LYS A 29 -12.588 6.358 3.258 1.00 0.00 H new ATOM 0 HA LYS A 29 -12.461 9.102 2.715 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -11.173 9.206 4.649 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -12.047 7.707 4.891 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -10.120 6.394 4.192 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.249 7.838 3.716 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -8.349 7.409 5.829 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -9.581 8.598 6.197 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.398 5.710 6.239 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -9.366 6.273 7.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -11.093 7.250 8.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -11.439 8.152 7.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -12.108 6.604 7.295 1.00 0.00 H new ATOM 429 N HIS A 30 -9.933 7.331 1.566 1.00 0.00 N ATOM 430 CA HIS A 30 -8.787 7.369 0.665 1.00 0.00 C ATOM 431 C HIS A 30 -9.138 8.094 -0.631 1.00 0.00 C ATOM 432 O HIS A 30 -8.329 8.849 -1.169 1.00 0.00 O ATOM 433 CB HIS A 30 -8.307 5.951 0.357 1.00 0.00 C ATOM 434 CG HIS A 30 -7.705 5.252 1.537 1.00 0.00 C ATOM 435 ND1 HIS A 30 -6.888 5.884 2.450 1.00 0.00 N ATOM 436 CD2 HIS A 30 -7.808 3.967 1.952 1.00 0.00 C ATOM 437 CE1 HIS A 30 -6.512 5.018 3.374 1.00 0.00 C ATOM 438 NE2 HIS A 30 -7.058 3.848 3.095 1.00 0.00 N ATOM 0 H HIS A 30 -10.156 6.403 1.926 1.00 0.00 H new ATOM 0 HA HIS A 30 -7.985 7.916 1.160 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -9.148 5.364 -0.012 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -7.570 5.992 -0.445 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -8.375 3.182 1.473 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -5.868 5.230 4.214 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -6.941 2.994 3.641 1.00 0.00 H new ATOM 521 N LEU A 37 -1.590 12.669 -1.809 1.00 0.00 N ATOM 522 CA LEU A 37 -0.578 12.083 -2.681 1.00 0.00 C ATOM 523 C LEU A 37 -0.281 13.000 -3.863 1.00 0.00 C ATOM 524 O LEU A 37 -1.191 13.420 -4.580 1.00 0.00 O ATOM 525 CB LEU A 37 -1.041 10.715 -3.186 1.00 0.00 C ATOM 526 CG LEU A 37 -1.786 9.844 -2.174 1.00 0.00 C ATOM 527 CD1 LEU A 37 -1.259 10.088 -0.769 1.00 0.00 C ATOM 528 CD2 LEU A 37 -3.283 10.112 -2.239 1.00 0.00 C ATOM 0 HA LEU A 37 0.337 11.959 -2.102 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -1.688 10.869 -4.049 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -0.168 10.164 -3.536 1.00 0.00 H new ATOM 0 HG LEU A 37 -1.613 8.798 -2.427 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -1.801 9.459 -0.063 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -0.197 9.844 -0.731 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -1.400 11.136 -0.504 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -3.797 9.483 -1.512 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -3.475 11.161 -2.012 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -3.650 9.884 -3.240 1.00 0.00 H new ATOM 540 N ARG A 38 0.997 13.306 -4.062 1.00 0.00 N ATOM 541 CA ARG A 38 1.413 14.173 -5.158 1.00 0.00 C ATOM 542 C ARG A 38 2.330 13.427 -6.123 1.00 0.00 C ATOM 543 O ARG A 38 2.443 13.788 -7.294 1.00 0.00 O ATOM 544 CB ARG A 38 2.126 15.412 -4.614 1.00 0.00 C ATOM 545 CG ARG A 38 1.367 16.112 -3.499 1.00 0.00 C ATOM 546 CD ARG A 38 2.312 16.683 -2.454 1.00 0.00 C ATOM 547 NE ARG A 38 2.650 18.077 -2.726 1.00 0.00 N ATOM 548 CZ ARG A 38 2.893 18.973 -1.775 1.00 0.00 C ATOM 549 NH1 ARG A 38 2.837 18.621 -0.498 1.00 0.00 N ATOM 550 NH2 ARG A 38 3.194 20.223 -2.102 1.00 0.00 N ATOM 0 H ARG A 38 1.762 12.967 -3.479 1.00 0.00 H new ATOM 0 HA ARG A 38 0.520 14.485 -5.700 1.00 0.00 H new ATOM 0 HB2 ARG A 38 3.110 15.122 -4.246 1.00 0.00 H new ATOM 0 HB3 ARG A 38 2.286 16.116 -5.430 1.00 0.00 H new ATOM 0 HG2 ARG A 38 0.760 16.914 -3.919 1.00 0.00 H new ATOM 0 HG3 ARG A 38 0.682 15.408 -3.026 1.00 0.00 H new ATOM 0 HD2 ARG A 38 1.852 16.607 -1.469 1.00 0.00 H new ATOM 0 HD3 ARG A 38 3.224 16.087 -2.426 1.00 0.00 H new ATOM 0 HE ARG A 38 2.702 18.380 -3.699 1.00 0.00 H new ATOM 0 HH11 ARG A 38 2.607 17.660 -0.243 1.00 0.00 H new ATOM 0 HH12 ARG A 38 3.024 19.311 0.230 1.00 0.00 H new ATOM 0 HH21 ARG A 38 3.239 20.497 -3.084 1.00 0.00 H new ATOM 0 HH22 ARG A 38 3.380 20.910 -1.372 1.00 0.00 H new ATOM 564 N PHE A 39 2.985 12.384 -5.622 1.00 0.00 N ATOM 565 CA PHE A 39 3.894 11.588 -6.438 1.00 0.00 C ATOM 566 C PHE A 39 3.334 10.187 -6.666 1.00 0.00 C ATOM 567 O PHE A 39 3.395 9.317 -5.797 1.00 0.00 O ATOM 568 CB PHE A 39 5.267 11.498 -5.770 1.00 0.00 C ATOM 569 CG PHE A 39 5.668 12.755 -5.051 1.00 0.00 C ATOM 570 CD1 PHE A 39 5.045 13.121 -3.868 1.00 0.00 C ATOM 571 CD2 PHE A 39 6.667 13.570 -5.558 1.00 0.00 C ATOM 572 CE1 PHE A 39 5.411 14.277 -3.206 1.00 0.00 C ATOM 573 CE2 PHE A 39 7.037 14.728 -4.899 1.00 0.00 C ATOM 574 CZ PHE A 39 6.409 15.081 -3.721 1.00 0.00 C ATOM 0 H PHE A 39 2.903 12.071 -4.655 1.00 0.00 H new ATOM 0 HA PHE A 39 4.000 12.080 -7.405 1.00 0.00 H new ATOM 0 HB2 PHE A 39 5.264 10.669 -5.062 1.00 0.00 H new ATOM 0 HB3 PHE A 39 6.016 11.267 -6.527 1.00 0.00 H new ATOM 0 HD1 PHE A 39 4.265 12.496 -3.459 1.00 0.00 H new ATOM 0 HD2 PHE A 39 7.162 13.298 -6.478 1.00 0.00 H new ATOM 0 HE1 PHE A 39 4.917 14.552 -2.286 1.00 0.00 H new ATOM 0 HE2 PHE A 39 7.816 15.356 -5.305 1.00 0.00 H new ATOM 0 HZ PHE A 39 6.698 15.984 -3.203 1.00 0.00 H new ATOM 584 N PRO A 40 2.775 9.962 -7.864 1.00 0.00 N ATOM 585 CA PRO A 40 2.193 8.669 -8.236 1.00 0.00 C ATOM 586 C PRO A 40 3.252 7.587 -8.418 1.00 0.00 C ATOM 587 O PRO A 40 4.451 7.872 -8.421 1.00 0.00 O ATOM 588 CB PRO A 40 1.494 8.963 -9.566 1.00 0.00 C ATOM 589 CG PRO A 40 2.228 10.131 -10.129 1.00 0.00 C ATOM 590 CD PRO A 40 2.667 10.952 -8.949 1.00 0.00 C ATOM 0 HA PRO A 40 1.526 8.286 -7.464 1.00 0.00 H new ATOM 0 HB2 PRO A 40 1.541 8.105 -10.236 1.00 0.00 H new ATOM 0 HB3 PRO A 40 0.439 9.193 -9.417 1.00 0.00 H new ATOM 0 HG2 PRO A 40 3.085 9.806 -10.719 1.00 0.00 H new ATOM 0 HG3 PRO A 40 1.587 10.712 -10.792 1.00 0.00 H new ATOM 0 HD2 PRO A 40 3.619 11.448 -9.137 1.00 0.00 H new ATOM 0 HD3 PRO A 40 1.943 11.732 -8.711 1.00 0.00 H new ATOM 598 N CYS A 41 2.804 6.346 -8.571 1.00 0.00 N ATOM 599 CA CYS A 41 3.713 5.221 -8.755 1.00 0.00 C ATOM 600 C CYS A 41 3.753 4.787 -10.217 1.00 0.00 C ATOM 601 O CYS A 41 2.812 4.172 -10.718 1.00 0.00 O ATOM 602 CB CYS A 41 3.287 4.045 -7.874 1.00 0.00 C ATOM 603 SG CYS A 41 4.526 2.714 -7.760 1.00 0.00 S ATOM 0 H CYS A 41 1.816 6.093 -8.571 1.00 0.00 H new ATOM 0 HA CYS A 41 4.713 5.542 -8.462 1.00 0.00 H new ATOM 0 HB2 CYS A 41 3.073 4.415 -6.871 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.358 3.630 -8.265 1.00 0.00 H new ATOM 0 HG CYS A 41 5.547 3.130 -7.071 1.00 0.00 H new ATOM 608 N GLU A 42 4.850 5.111 -10.895 1.00 0.00 N ATOM 609 CA GLU A 42 5.012 4.755 -12.300 1.00 0.00 C ATOM 610 C GLU A 42 5.134 3.244 -12.467 1.00 0.00 C ATOM 611 O GLU A 42 5.279 2.741 -13.582 1.00 0.00 O ATOM 612 CB GLU A 42 6.246 5.446 -12.885 1.00 0.00 C ATOM 613 CG GLU A 42 7.560 4.856 -12.401 1.00 0.00 C ATOM 614 CD GLU A 42 8.038 5.483 -11.105 1.00 0.00 C ATOM 615 OE1 GLU A 42 8.297 6.705 -11.098 1.00 0.00 O ATOM 616 OE2 GLU A 42 8.152 4.753 -10.099 1.00 0.00 O ATOM 0 H GLU A 42 5.639 5.619 -10.494 1.00 0.00 H new ATOM 0 HA GLU A 42 4.126 5.092 -12.839 1.00 0.00 H new ATOM 0 HB2 GLU A 42 6.207 5.381 -13.972 1.00 0.00 H new ATOM 0 HB3 GLU A 42 6.216 6.505 -12.627 1.00 0.00 H new ATOM 0 HG2 GLU A 42 7.441 3.782 -12.259 1.00 0.00 H new ATOM 0 HG3 GLU A 42 8.321 4.994 -13.169 1.00 0.00 H new ATOM 623 N PHE A 43 5.075 2.524 -11.352 1.00 0.00 N ATOM 624 CA PHE A 43 5.180 1.070 -11.374 1.00 0.00 C ATOM 625 C PHE A 43 3.799 0.425 -11.445 1.00 0.00 C ATOM 626 O PHE A 43 3.527 -0.394 -12.323 1.00 0.00 O ATOM 627 CB PHE A 43 5.924 0.572 -10.132 1.00 0.00 C ATOM 628 CG PHE A 43 7.403 0.415 -10.343 1.00 0.00 C ATOM 629 CD1 PHE A 43 7.919 -0.752 -10.881 1.00 0.00 C ATOM 630 CD2 PHE A 43 8.276 1.435 -10.002 1.00 0.00 C ATOM 631 CE1 PHE A 43 9.280 -0.900 -11.076 1.00 0.00 C ATOM 632 CE2 PHE A 43 9.638 1.293 -10.195 1.00 0.00 C ATOM 633 CZ PHE A 43 10.140 0.124 -10.732 1.00 0.00 C ATOM 0 H PHE A 43 4.955 2.924 -10.421 1.00 0.00 H new ATOM 0 HA PHE A 43 5.741 0.785 -12.264 1.00 0.00 H new ATOM 0 HB2 PHE A 43 5.754 1.270 -9.312 1.00 0.00 H new ATOM 0 HB3 PHE A 43 5.505 -0.387 -9.827 1.00 0.00 H new ATOM 0 HD1 PHE A 43 7.251 -1.556 -11.151 1.00 0.00 H new ATOM 0 HD2 PHE A 43 7.889 2.351 -9.581 1.00 0.00 H new ATOM 0 HE1 PHE A 43 9.670 -1.815 -11.497 1.00 0.00 H new ATOM 0 HE2 PHE A 43 10.309 2.096 -9.926 1.00 0.00 H new ATOM 0 HZ PHE A 43 11.203 0.011 -10.883 1.00 0.00 H new ATOM 643 N CYS A 44 2.929 0.801 -10.513 1.00 0.00 N ATOM 644 CA CYS A 44 1.576 0.260 -10.467 1.00 0.00 C ATOM 645 C CYS A 44 0.541 1.366 -10.659 1.00 0.00 C ATOM 646 O CYS A 44 -0.529 1.139 -11.222 1.00 0.00 O ATOM 647 CB CYS A 44 1.334 -0.455 -9.136 1.00 0.00 C ATOM 648 SG CYS A 44 1.446 0.632 -7.678 1.00 0.00 S ATOM 0 H CYS A 44 3.137 1.478 -9.779 1.00 0.00 H new ATOM 0 HA CYS A 44 1.471 -0.457 -11.281 1.00 0.00 H new ATOM 0 HB2 CYS A 44 0.346 -0.916 -9.157 1.00 0.00 H new ATOM 0 HB3 CYS A 44 2.060 -1.261 -9.032 1.00 0.00 H new ATOM 0 HG CYS A 44 2.524 1.354 -7.757 1.00 0.00 H new ATOM 653 N GLY A 45 0.870 2.564 -10.185 1.00 0.00 N ATOM 654 CA GLY A 45 -0.040 3.687 -10.314 1.00 0.00 C ATOM 655 C GLY A 45 -0.399 4.299 -8.974 1.00 0.00 C ATOM 656 O GLY A 45 -1.124 5.292 -8.911 1.00 0.00 O ATOM 0 H GLY A 45 1.750 2.777 -9.714 1.00 0.00 H new ATOM 0 HA2 GLY A 45 0.415 4.448 -10.948 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -0.950 3.358 -10.815 1.00 0.00 H new ATOM 660 N LYS A 46 0.107 3.704 -7.899 1.00 0.00 N ATOM 661 CA LYS A 46 -0.164 4.195 -6.553 1.00 0.00 C ATOM 662 C LYS A 46 0.146 5.685 -6.445 1.00 0.00 C ATOM 663 O LYS A 46 0.574 6.312 -7.415 1.00 0.00 O ATOM 664 CB LYS A 46 0.663 3.416 -5.528 1.00 0.00 C ATOM 665 CG LYS A 46 -0.086 2.252 -4.901 1.00 0.00 C ATOM 666 CD LYS A 46 0.604 1.759 -3.641 1.00 0.00 C ATOM 667 CE LYS A 46 -0.394 1.183 -2.648 1.00 0.00 C ATOM 668 NZ LYS A 46 -1.433 2.178 -2.264 1.00 0.00 N ATOM 0 H LYS A 46 0.708 2.880 -7.934 1.00 0.00 H new ATOM 0 HA LYS A 46 -1.224 4.046 -6.345 1.00 0.00 H new ATOM 0 HB2 LYS A 46 1.564 3.039 -6.011 1.00 0.00 H new ATOM 0 HB3 LYS A 46 0.985 4.097 -4.740 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -1.104 2.559 -4.663 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -0.159 1.436 -5.620 1.00 0.00 H new ATOM 0 HD2 LYS A 46 1.340 0.998 -3.902 1.00 0.00 H new ATOM 0 HD3 LYS A 46 1.147 2.582 -3.177 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -0.874 0.306 -3.083 1.00 0.00 H new ATOM 0 HE3 LYS A 46 0.134 0.847 -1.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -1.536 2.191 -1.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -1.149 3.122 -2.595 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -2.341 1.917 -2.699 1.00 0.00 H new ATOM 682 N ARG A 47 -0.071 6.246 -5.260 1.00 0.00 N ATOM 683 CA ARG A 47 0.186 7.662 -5.026 1.00 0.00 C ATOM 684 C ARG A 47 0.560 7.912 -3.568 1.00 0.00 C ATOM 685 O ARG A 47 -0.035 7.338 -2.656 1.00 0.00 O ATOM 686 CB ARG A 47 -1.043 8.493 -5.399 1.00 0.00 C ATOM 687 CG ARG A 47 -1.464 8.340 -6.851 1.00 0.00 C ATOM 688 CD ARG A 47 -2.911 8.758 -7.059 1.00 0.00 C ATOM 689 NE ARG A 47 -3.845 7.696 -6.693 1.00 0.00 N ATOM 690 CZ ARG A 47 -5.142 7.898 -6.484 1.00 0.00 C ATOM 691 NH1 ARG A 47 -5.654 9.115 -6.604 1.00 0.00 N ATOM 692 NH2 ARG A 47 -5.928 6.881 -6.154 1.00 0.00 N ATOM 0 H ARG A 47 -0.424 5.742 -4.447 1.00 0.00 H new ATOM 0 HA ARG A 47 1.024 7.963 -5.655 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -1.875 8.205 -4.756 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -0.835 9.544 -5.199 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -0.815 8.944 -7.485 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -1.336 7.303 -7.161 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -3.121 9.647 -6.464 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -3.063 9.031 -8.103 1.00 0.00 H new ATOM 0 HE ARG A 47 -3.482 6.748 -6.592 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -5.052 9.899 -6.857 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -6.650 9.268 -6.443 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -5.537 5.944 -6.061 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -6.923 7.037 -5.994 1.00 0.00 H new ATOM 706 N PHE A 48 1.549 8.774 -3.356 1.00 0.00 N ATOM 707 CA PHE A 48 2.003 9.100 -2.009 1.00 0.00 C ATOM 708 C PHE A 48 2.202 10.605 -1.852 1.00 0.00 C ATOM 709 O PHE A 48 2.545 11.299 -2.808 1.00 0.00 O ATOM 710 CB PHE A 48 3.310 8.367 -1.697 1.00 0.00 C ATOM 711 CG PHE A 48 3.213 6.876 -1.855 1.00 0.00 C ATOM 712 CD1 PHE A 48 3.100 6.305 -3.112 1.00 0.00 C ATOM 713 CD2 PHE A 48 3.235 6.046 -0.745 1.00 0.00 C ATOM 714 CE1 PHE A 48 3.010 4.934 -3.259 1.00 0.00 C ATOM 715 CE2 PHE A 48 3.145 4.674 -0.886 1.00 0.00 C ATOM 716 CZ PHE A 48 3.033 4.117 -2.145 1.00 0.00 C ATOM 0 H PHE A 48 2.051 9.259 -4.099 1.00 0.00 H new ATOM 0 HA PHE A 48 1.236 8.777 -1.306 1.00 0.00 H new ATOM 0 HB2 PHE A 48 4.094 8.744 -2.353 1.00 0.00 H new ATOM 0 HB3 PHE A 48 3.612 8.597 -0.675 1.00 0.00 H new ATOM 0 HD1 PHE A 48 3.082 6.938 -3.987 1.00 0.00 H new ATOM 0 HD2 PHE A 48 3.324 6.476 0.242 1.00 0.00 H new ATOM 0 HE1 PHE A 48 2.922 4.501 -4.245 1.00 0.00 H new ATOM 0 HE2 PHE A 48 3.162 4.038 -0.013 1.00 0.00 H new ATOM 0 HZ PHE A 48 2.964 3.045 -2.258 1.00 0.00 H new ATOM 726 N GLU A 49 1.982 11.101 -0.638 1.00 0.00 N ATOM 727 CA GLU A 49 2.135 12.523 -0.355 1.00 0.00 C ATOM 728 C GLU A 49 3.605 12.929 -0.389 1.00 0.00 C ATOM 729 O GLU A 49 3.946 14.090 -0.160 1.00 0.00 O ATOM 730 CB GLU A 49 1.532 12.862 1.009 1.00 0.00 C ATOM 731 CG GLU A 49 1.780 11.799 2.066 1.00 0.00 C ATOM 732 CD GLU A 49 1.442 12.277 3.465 1.00 0.00 C ATOM 733 OE1 GLU A 49 0.359 12.871 3.644 1.00 0.00 O ATOM 734 OE2 GLU A 49 2.262 12.055 4.380 1.00 0.00 O ATOM 0 H GLU A 49 1.697 10.539 0.164 1.00 0.00 H new ATOM 0 HA GLU A 49 1.604 13.080 -1.127 1.00 0.00 H new ATOM 0 HB2 GLU A 49 1.946 13.809 1.354 1.00 0.00 H new ATOM 0 HB3 GLU A 49 0.457 13.006 0.896 1.00 0.00 H new ATOM 0 HG2 GLU A 49 1.185 10.916 1.834 1.00 0.00 H new ATOM 0 HG3 GLU A 49 2.826 11.496 2.033 1.00 0.00 H new ATOM 741 N LYS A 50 4.473 11.965 -0.675 1.00 0.00 N ATOM 742 CA LYS A 50 5.907 12.219 -0.739 1.00 0.00 C ATOM 743 C LYS A 50 6.624 11.108 -1.501 1.00 0.00 C ATOM 744 O LYS A 50 6.152 9.974 -1.580 1.00 0.00 O ATOM 745 CB LYS A 50 6.488 12.342 0.671 1.00 0.00 C ATOM 746 CG LYS A 50 5.754 11.508 1.706 1.00 0.00 C ATOM 747 CD LYS A 50 6.459 11.542 3.052 1.00 0.00 C ATOM 748 CE LYS A 50 6.313 12.899 3.723 1.00 0.00 C ATOM 749 NZ LYS A 50 5.088 12.972 4.566 1.00 0.00 N ATOM 0 H LYS A 50 4.208 10.999 -0.866 1.00 0.00 H new ATOM 0 HA LYS A 50 6.060 13.158 -1.271 1.00 0.00 H new ATOM 0 HB2 LYS A 50 7.535 12.041 0.651 1.00 0.00 H new ATOM 0 HB3 LYS A 50 6.463 13.388 0.975 1.00 0.00 H new ATOM 0 HG2 LYS A 50 4.736 11.880 1.818 1.00 0.00 H new ATOM 0 HG3 LYS A 50 5.681 10.477 1.359 1.00 0.00 H new ATOM 0 HD2 LYS A 50 6.047 10.768 3.700 1.00 0.00 H new ATOM 0 HD3 LYS A 50 7.516 11.314 2.916 1.00 0.00 H new ATOM 0 HE2 LYS A 50 7.190 13.096 4.339 1.00 0.00 H new ATOM 0 HE3 LYS A 50 6.277 13.678 2.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 4.837 13.968 4.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 4.304 12.491 4.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 5.267 12.508 5.479 1.00 0.00 H new ATOM 763 N PRO A 51 7.790 11.439 -2.073 1.00 0.00 N ATOM 764 CA PRO A 51 8.597 10.482 -2.837 1.00 0.00 C ATOM 765 C PRO A 51 9.224 9.414 -1.948 1.00 0.00 C ATOM 766 O PRO A 51 9.237 8.233 -2.295 1.00 0.00 O ATOM 767 CB PRO A 51 9.683 11.358 -3.468 1.00 0.00 C ATOM 768 CG PRO A 51 9.794 12.535 -2.562 1.00 0.00 C ATOM 769 CD PRO A 51 8.412 12.773 -2.020 1.00 0.00 C ATOM 0 HA PRO A 51 7.999 9.932 -3.563 1.00 0.00 H new ATOM 0 HB2 PRO A 51 10.630 10.824 -3.541 1.00 0.00 H new ATOM 0 HB3 PRO A 51 9.410 11.661 -4.479 1.00 0.00 H new ATOM 0 HG2 PRO A 51 10.501 12.341 -1.756 1.00 0.00 H new ATOM 0 HG3 PRO A 51 10.157 13.410 -3.101 1.00 0.00 H new ATOM 0 HD2 PRO A 51 8.441 13.163 -1.002 1.00 0.00 H new ATOM 0 HD3 PRO A 51 7.863 13.497 -2.623 1.00 0.00 H new ATOM 777 N ASP A 52 9.743 9.836 -0.800 1.00 0.00 N ATOM 778 CA ASP A 52 10.371 8.915 0.140 1.00 0.00 C ATOM 779 C ASP A 52 9.537 7.648 0.299 1.00 0.00 C ATOM 780 O ASP A 52 10.076 6.548 0.419 1.00 0.00 O ATOM 781 CB ASP A 52 10.560 9.590 1.499 1.00 0.00 C ATOM 782 CG ASP A 52 11.130 8.646 2.540 1.00 0.00 C ATOM 783 OD1 ASP A 52 12.249 8.134 2.327 1.00 0.00 O ATOM 784 OD2 ASP A 52 10.458 8.421 3.568 1.00 0.00 O ATOM 0 H ASP A 52 9.741 10.810 -0.498 1.00 0.00 H new ATOM 0 HA ASP A 52 11.347 8.638 -0.258 1.00 0.00 H new ATOM 0 HB2 ASP A 52 11.225 10.447 1.387 1.00 0.00 H new ATOM 0 HB3 ASP A 52 9.601 9.974 1.847 1.00 0.00 H new ATOM 789 N SER A 53 8.217 7.811 0.300 1.00 0.00 N ATOM 790 CA SER A 53 7.308 6.681 0.449 1.00 0.00 C ATOM 791 C SER A 53 7.132 5.946 -0.876 1.00 0.00 C ATOM 792 O SER A 53 6.908 4.736 -0.903 1.00 0.00 O ATOM 793 CB SER A 53 5.949 7.158 0.965 1.00 0.00 C ATOM 794 OG SER A 53 5.962 7.311 2.374 1.00 0.00 O ATOM 0 H SER A 53 7.754 8.714 0.199 1.00 0.00 H new ATOM 0 HA SER A 53 7.742 5.990 1.172 1.00 0.00 H new ATOM 0 HB2 SER A 53 5.691 8.107 0.496 1.00 0.00 H new ATOM 0 HB3 SER A 53 5.177 6.442 0.681 1.00 0.00 H new ATOM 0 HG SER A 53 5.082 7.618 2.678 1.00 0.00 H new ATOM 800 N VAL A 54 7.237 6.687 -1.975 1.00 0.00 N ATOM 801 CA VAL A 54 7.091 6.107 -3.304 1.00 0.00 C ATOM 802 C VAL A 54 8.283 5.223 -3.652 1.00 0.00 C ATOM 803 O VAL A 54 8.148 4.238 -4.377 1.00 0.00 O ATOM 804 CB VAL A 54 6.945 7.200 -4.380 1.00 0.00 C ATOM 805 CG1 VAL A 54 7.600 6.760 -5.681 1.00 0.00 C ATOM 806 CG2 VAL A 54 5.478 7.538 -4.600 1.00 0.00 C ATOM 0 H VAL A 54 7.423 7.690 -1.971 1.00 0.00 H new ATOM 0 HA VAL A 54 6.186 5.500 -3.287 1.00 0.00 H new ATOM 0 HB VAL A 54 7.453 8.099 -4.031 1.00 0.00 H new ATOM 0 HG11 VAL A 54 7.487 7.545 -6.429 1.00 0.00 H new ATOM 0 HG12 VAL A 54 8.660 6.572 -5.509 1.00 0.00 H new ATOM 0 HG13 VAL A 54 7.123 5.847 -6.038 1.00 0.00 H new ATOM 0 HG21 VAL A 54 5.393 8.312 -5.363 1.00 0.00 H new ATOM 0 HG22 VAL A 54 4.944 6.646 -4.927 1.00 0.00 H new ATOM 0 HG23 VAL A 54 5.044 7.899 -3.668 1.00 0.00 H new ATOM 816 N ALA A 55 9.452 5.583 -3.130 1.00 0.00 N ATOM 817 CA ALA A 55 10.668 4.821 -3.383 1.00 0.00 C ATOM 818 C ALA A 55 10.705 3.550 -2.542 1.00 0.00 C ATOM 819 O ALA A 55 11.185 2.510 -2.991 1.00 0.00 O ATOM 820 CB ALA A 55 11.895 5.677 -3.104 1.00 0.00 C ATOM 0 H ALA A 55 9.582 6.397 -2.530 1.00 0.00 H new ATOM 0 HA ALA A 55 10.673 4.530 -4.433 1.00 0.00 H new ATOM 0 HB1 ALA A 55 12.796 5.095 -3.297 1.00 0.00 H new ATOM 0 HB2 ALA A 55 11.883 6.553 -3.753 1.00 0.00 H new ATOM 0 HB3 ALA A 55 11.886 5.997 -2.062 1.00 0.00 H new ATOM 826 N ALA A 56 10.195 3.641 -1.318 1.00 0.00 N ATOM 827 CA ALA A 56 10.169 2.498 -0.414 1.00 0.00 C ATOM 828 C ALA A 56 9.097 1.495 -0.828 1.00 0.00 C ATOM 829 O ALA A 56 9.299 0.284 -0.741 1.00 0.00 O ATOM 830 CB ALA A 56 9.936 2.962 1.017 1.00 0.00 C ATOM 0 H ALA A 56 9.794 4.495 -0.930 1.00 0.00 H new ATOM 0 HA ALA A 56 11.137 2.000 -0.470 1.00 0.00 H new ATOM 0 HB1 ALA A 56 9.919 2.098 1.681 1.00 0.00 H new ATOM 0 HB2 ALA A 56 10.740 3.635 1.317 1.00 0.00 H new ATOM 0 HB3 ALA A 56 8.982 3.486 1.079 1.00 0.00 H new ATOM 836 N HIS A 57 7.956 2.008 -1.278 1.00 0.00 N ATOM 837 CA HIS A 57 6.852 1.156 -1.706 1.00 0.00 C ATOM 838 C HIS A 57 7.305 0.181 -2.788 1.00 0.00 C ATOM 839 O HIS A 57 6.882 -0.975 -2.812 1.00 0.00 O ATOM 840 CB HIS A 57 5.693 2.009 -2.224 1.00 0.00 C ATOM 841 CG HIS A 57 4.853 1.317 -3.252 1.00 0.00 C ATOM 842 ND1 HIS A 57 4.052 0.232 -2.963 1.00 0.00 N ATOM 843 CD2 HIS A 57 4.690 1.561 -4.573 1.00 0.00 C ATOM 844 CE1 HIS A 57 3.435 -0.162 -4.063 1.00 0.00 C ATOM 845 NE2 HIS A 57 3.804 0.629 -5.054 1.00 0.00 N ATOM 0 H HIS A 57 7.772 3.008 -1.356 1.00 0.00 H new ATOM 0 HA HIS A 57 6.514 0.582 -0.844 1.00 0.00 H new ATOM 0 HB2 HIS A 57 5.061 2.297 -1.384 1.00 0.00 H new ATOM 0 HB3 HIS A 57 6.092 2.928 -2.652 1.00 0.00 H new ATOM 0 HD2 HIS A 57 5.168 2.344 -5.143 1.00 0.00 H new ATOM 0 HE1 HIS A 57 2.746 -0.990 -4.139 1.00 0.00 H new ATOM 0 HE2 HIS A 57 3.483 0.559 -6.020 1.00 0.00 H new ATOM 853 N ARG A 58 8.167 0.656 -3.682 1.00 0.00 N ATOM 854 CA ARG A 58 8.676 -0.174 -4.768 1.00 0.00 C ATOM 855 C ARG A 58 9.554 -1.299 -4.227 1.00 0.00 C ATOM 856 O ARG A 58 9.777 -2.304 -4.901 1.00 0.00 O ATOM 857 CB ARG A 58 9.472 0.678 -5.758 1.00 0.00 C ATOM 858 CG ARG A 58 8.654 1.783 -6.406 1.00 0.00 C ATOM 859 CD ARG A 58 9.520 2.982 -6.760 1.00 0.00 C ATOM 860 NE ARG A 58 10.611 2.622 -7.662 1.00 0.00 N ATOM 861 CZ ARG A 58 11.507 3.491 -8.115 1.00 0.00 C ATOM 862 NH1 ARG A 58 11.443 4.765 -7.752 1.00 0.00 N ATOM 863 NH2 ARG A 58 12.471 3.087 -8.933 1.00 0.00 N ATOM 0 H ARG A 58 8.527 1.610 -3.676 1.00 0.00 H new ATOM 0 HA ARG A 58 7.824 -0.618 -5.283 1.00 0.00 H new ATOM 0 HB2 ARG A 58 10.322 1.123 -5.240 1.00 0.00 H new ATOM 0 HB3 ARG A 58 9.876 0.032 -6.537 1.00 0.00 H new ATOM 0 HG2 ARG A 58 8.173 1.401 -7.307 1.00 0.00 H new ATOM 0 HG3 ARG A 58 7.859 2.094 -5.728 1.00 0.00 H new ATOM 0 HD2 ARG A 58 8.903 3.750 -7.226 1.00 0.00 H new ATOM 0 HD3 ARG A 58 9.931 3.414 -5.848 1.00 0.00 H new ATOM 0 HE ARG A 58 10.689 1.650 -7.960 1.00 0.00 H new ATOM 0 HH11 ARG A 58 10.704 5.080 -7.123 1.00 0.00 H new ATOM 0 HH12 ARG A 58 12.133 5.430 -8.102 1.00 0.00 H new ATOM 0 HH21 ARG A 58 12.524 2.108 -9.214 1.00 0.00 H new ATOM 0 HH22 ARG A 58 13.159 3.756 -9.280 1.00 0.00 H new ATOM 877 N SER A 59 10.049 -1.121 -3.006 1.00 0.00 N ATOM 878 CA SER A 59 10.906 -2.119 -2.377 1.00 0.00 C ATOM 879 C SER A 59 10.083 -3.089 -1.536 1.00 0.00 C ATOM 880 O SER A 59 10.612 -4.054 -0.983 1.00 0.00 O ATOM 881 CB SER A 59 11.961 -1.438 -1.503 1.00 0.00 C ATOM 882 OG SER A 59 12.920 -2.372 -1.039 1.00 0.00 O ATOM 0 H SER A 59 9.871 -0.296 -2.433 1.00 0.00 H new ATOM 0 HA SER A 59 11.405 -2.682 -3.166 1.00 0.00 H new ATOM 0 HB2 SER A 59 12.459 -0.654 -2.073 1.00 0.00 H new ATOM 0 HB3 SER A 59 11.478 -0.956 -0.653 1.00 0.00 H new ATOM 0 HG SER A 59 12.485 -3.236 -0.881 1.00 0.00 H new ATOM 888 N LYS A 60 8.784 -2.826 -1.442 1.00 0.00 N ATOM 889 CA LYS A 60 7.884 -3.675 -0.670 1.00 0.00 C ATOM 890 C LYS A 60 6.819 -4.298 -1.568 1.00 0.00 C ATOM 891 O LYS A 60 6.353 -5.409 -1.315 1.00 0.00 O ATOM 892 CB LYS A 60 7.217 -2.866 0.445 1.00 0.00 C ATOM 893 CG LYS A 60 8.205 -2.183 1.374 1.00 0.00 C ATOM 894 CD LYS A 60 8.578 -3.076 2.545 1.00 0.00 C ATOM 895 CE LYS A 60 9.986 -2.785 3.043 1.00 0.00 C ATOM 896 NZ LYS A 60 10.065 -1.474 3.745 1.00 0.00 N ATOM 0 H LYS A 60 8.330 -2.031 -1.891 1.00 0.00 H new ATOM 0 HA LYS A 60 8.474 -4.477 -0.226 1.00 0.00 H new ATOM 0 HB2 LYS A 60 6.570 -2.111 -0.002 1.00 0.00 H new ATOM 0 HB3 LYS A 60 6.578 -3.527 1.030 1.00 0.00 H new ATOM 0 HG2 LYS A 60 9.104 -1.916 0.818 1.00 0.00 H new ATOM 0 HG3 LYS A 60 7.773 -1.254 1.747 1.00 0.00 H new ATOM 0 HD2 LYS A 60 7.866 -2.929 3.357 1.00 0.00 H new ATOM 0 HD3 LYS A 60 8.506 -4.121 2.244 1.00 0.00 H new ATOM 0 HE2 LYS A 60 10.304 -3.579 3.719 1.00 0.00 H new ATOM 0 HE3 LYS A 60 10.677 -2.788 2.200 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 11.040 -1.312 4.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 9.786 -0.714 3.093 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 9.424 -1.480 4.564 1.00 0.00 H new ATOM 910 N SER A 61 6.439 -3.575 -2.616 1.00 0.00 N ATOM 911 CA SER A 61 5.428 -4.056 -3.550 1.00 0.00 C ATOM 912 C SER A 61 6.046 -4.362 -4.911 1.00 0.00 C ATOM 913 O SER A 61 5.563 -5.224 -5.646 1.00 0.00 O ATOM 914 CB SER A 61 4.313 -3.020 -3.705 1.00 0.00 C ATOM 915 OG SER A 61 3.078 -3.642 -4.015 1.00 0.00 O ATOM 0 H SER A 61 6.816 -2.654 -2.840 1.00 0.00 H new ATOM 0 HA SER A 61 5.006 -4.977 -3.147 1.00 0.00 H new ATOM 0 HB2 SER A 61 4.214 -2.447 -2.783 1.00 0.00 H new ATOM 0 HB3 SER A 61 4.576 -2.314 -4.492 1.00 0.00 H new ATOM 0 HG SER A 61 2.355 -2.984 -3.951 1.00 0.00 H new ATOM 921 N HIS A 62 7.118 -3.648 -5.240 1.00 0.00 N ATOM 922 CA HIS A 62 7.804 -3.843 -6.513 1.00 0.00 C ATOM 923 C HIS A 62 9.240 -4.307 -6.290 1.00 0.00 C ATOM 924 O HIS A 62 10.138 -4.030 -7.086 1.00 0.00 O ATOM 925 CB HIS A 62 7.794 -2.548 -7.325 1.00 0.00 C ATOM 926 CG HIS A 62 6.419 -2.077 -7.684 1.00 0.00 C ATOM 927 ND1 HIS A 62 5.584 -2.770 -8.536 1.00 0.00 N ATOM 928 CD2 HIS A 62 5.732 -0.975 -7.301 1.00 0.00 C ATOM 929 CE1 HIS A 62 4.444 -2.114 -8.662 1.00 0.00 C ATOM 930 NE2 HIS A 62 4.508 -1.021 -7.922 1.00 0.00 N ATOM 0 H HIS A 62 7.530 -2.930 -4.644 1.00 0.00 H new ATOM 0 HA HIS A 62 7.273 -4.616 -7.069 1.00 0.00 H new ATOM 0 HB2 HIS A 62 8.299 -1.768 -6.756 1.00 0.00 H new ATOM 0 HB3 HIS A 62 8.368 -2.698 -8.239 1.00 0.00 H new ATOM 0 HD2 HIS A 62 6.082 -0.203 -6.631 1.00 0.00 H new ATOM 0 HE1 HIS A 62 3.603 -2.419 -9.267 1.00 0.00 H new ATOM 0 HE2 HIS A 62 3.769 -0.325 -7.827 1.00 0.00 H new ATOM 938 N PRO A 63 9.465 -5.029 -5.183 1.00 0.00 N ATOM 939 CA PRO A 63 10.790 -5.546 -4.830 1.00 0.00 C ATOM 940 C PRO A 63 11.246 -6.660 -5.766 1.00 0.00 C ATOM 941 O PRO A 63 12.393 -7.103 -5.707 1.00 0.00 O ATOM 942 CB PRO A 63 10.594 -6.088 -3.411 1.00 0.00 C ATOM 943 CG PRO A 63 9.142 -6.411 -3.327 1.00 0.00 C ATOM 944 CD PRO A 63 8.441 -5.397 -4.190 1.00 0.00 C ATOM 0 HA PRO A 63 11.560 -4.778 -4.905 1.00 0.00 H new ATOM 0 HB2 PRO A 63 11.207 -6.972 -3.237 1.00 0.00 H new ATOM 0 HB3 PRO A 63 10.879 -5.349 -2.662 1.00 0.00 H new ATOM 0 HG2 PRO A 63 8.947 -7.424 -3.678 1.00 0.00 H new ATOM 0 HG3 PRO A 63 8.789 -6.357 -2.297 1.00 0.00 H new ATOM 0 HD2 PRO A 63 7.554 -5.817 -4.664 1.00 0.00 H new ATOM 0 HD3 PRO A 63 8.114 -4.533 -3.611 1.00 0.00 H new ATOM 952 N ALA A 64 10.342 -7.107 -6.631 1.00 0.00 N ATOM 953 CA ALA A 64 10.653 -8.167 -7.582 1.00 0.00 C ATOM 954 C ALA A 64 11.099 -7.590 -8.921 1.00 0.00 C ATOM 955 O ALA A 64 11.632 -8.305 -9.770 1.00 0.00 O ATOM 956 CB ALA A 64 9.447 -9.076 -7.772 1.00 0.00 C ATOM 0 H ALA A 64 9.388 -6.751 -6.693 1.00 0.00 H new ATOM 0 HA ALA A 64 11.477 -8.754 -7.177 1.00 0.00 H new ATOM 0 HB1 ALA A 64 9.693 -9.863 -8.485 1.00 0.00 H new ATOM 0 HB2 ALA A 64 9.175 -9.524 -6.816 1.00 0.00 H new ATOM 0 HB3 ALA A 64 8.608 -8.493 -8.151 1.00 0.00 H new