USER MOD reduce.3.24.130724 H: found=0, std=0, add=505, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 506 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 15 TYR OH : rot 162:sc= -1.74! USER MOD Set 1.2: A 37 MET CE :methyl -121:sc= -2.11 (180deg=-5.66!) USER MOD Set 2.1: A 34 SER OG : rot -173:sc= 1.07 USER MOD Set 2.2: A 43 TYR OH : rot -111:sc= 1.24 USER MOD Single : A 10 THR OG1 : rot -26:sc= 0.215 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 161:sc= -1.88! (180deg=-2.59!) USER MOD Single : A 20 SER OG : rot 16:sc= -0.385! USER MOD Single : A 24 LYS NZ :NH3+ 164:sc= -0.244 (180deg=-0.691) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 HIS :FLIP no HE2:sc= -5! C(o=-6!,f=-5!) USER MOD Single : A 27 ASN :FLIP amide:sc= 0 F(o=-0.75,f=0) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 SER OG : rot -38:sc= 1.21 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 GLN :FLIP amide:sc= -0.886 F(o=-2.6!,f=-0.89) USER MOD Single : A 40 SER OG : rot 160:sc= 0 USER MOD Single : A 44 GLN :FLIP amide:sc= 0.97 F(o=-1.6!,f=0.97) USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 THR OG1 : rot 180:sc= 0.0044 USER MOD Single : A 53 GLN :FLIP amide:sc= -0.057 F(o=-0.98,f=-0.057) USER MOD Single : A 54 LYS NZ :NH3+ -138:sc= 1.27 (180deg=0.137) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 62 HIS : no HD1:sc= -9.79! C(o=-9.8!,f=-11!) USER MOD Single : A 64 HIS : no HD1:sc= -2.78! C(o=-2.8!,f=-4.8!) USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 75 N THR A 10 -11.195 4.305 2.500 1.00 0.00 N ATOM 76 CA THR A 10 -10.625 3.701 3.704 1.00 0.00 C ATOM 77 C THR A 10 -9.732 2.489 3.425 1.00 0.00 C ATOM 78 O THR A 10 -8.715 2.308 4.092 1.00 0.00 O ATOM 79 CB THR A 10 -11.734 3.296 4.683 1.00 0.00 C ATOM 80 OG1 THR A 10 -12.745 2.539 4.000 1.00 0.00 O ATOM 81 CG2 THR A 10 -12.362 4.521 5.330 1.00 0.00 C ATOM 0 HA THR A 10 -9.991 4.471 4.144 1.00 0.00 H new ATOM 0 HB THR A 10 -11.287 2.681 5.464 1.00 0.00 H new ATOM 0 HG1 THR A 10 -12.751 2.783 3.051 1.00 0.00 H new ATOM 0 HG21 THR A 10 -13.145 4.207 6.020 1.00 0.00 H new ATOM 0 HG22 THR A 10 -11.599 5.076 5.876 1.00 0.00 H new ATOM 0 HG23 THR A 10 -12.792 5.160 4.559 1.00 0.00 H new ATOM 89 N ALA A 11 -10.102 1.657 2.456 1.00 0.00 N ATOM 90 CA ALA A 11 -9.288 0.491 2.122 1.00 0.00 C ATOM 91 C ALA A 11 -7.926 0.926 1.600 1.00 0.00 C ATOM 92 O ALA A 11 -6.890 0.436 2.050 1.00 0.00 O ATOM 93 CB ALA A 11 -9.993 -0.385 1.101 1.00 0.00 C ATOM 0 H ALA A 11 -10.947 1.765 1.895 1.00 0.00 H new ATOM 0 HA ALA A 11 -9.142 -0.094 3.030 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -9.368 -1.247 0.868 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -10.944 -0.726 1.509 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -10.174 0.189 0.192 1.00 0.00 H new ATOM 99 N LYS A 12 -7.939 1.873 0.670 1.00 0.00 N ATOM 100 CA LYS A 12 -6.708 2.408 0.109 1.00 0.00 C ATOM 101 C LYS A 12 -5.955 3.205 1.166 1.00 0.00 C ATOM 102 O LYS A 12 -4.737 3.140 1.248 1.00 0.00 O ATOM 103 CB LYS A 12 -7.015 3.279 -1.117 1.00 0.00 C ATOM 104 CG LYS A 12 -5.778 3.837 -1.806 1.00 0.00 C ATOM 105 CD LYS A 12 -6.128 4.473 -3.142 1.00 0.00 C ATOM 106 CE LYS A 12 -4.878 4.889 -3.904 1.00 0.00 C ATOM 107 NZ LYS A 12 -5.196 5.395 -5.266 1.00 0.00 N ATOM 0 H LYS A 12 -8.790 2.286 0.289 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.076 1.580 -0.213 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.583 2.689 -1.836 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.652 4.108 -0.810 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -5.303 4.577 -1.162 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.053 3.037 -1.960 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.704 3.769 -3.742 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.762 5.344 -2.977 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -4.353 5.663 -3.344 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.202 4.038 -3.983 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -4.316 5.667 -5.749 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.674 4.649 -5.811 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.820 6.223 -5.192 1.00 0.00 H new ATOM 121 N ASP A 13 -6.704 3.934 1.982 1.00 0.00 N ATOM 122 CA ASP A 13 -6.145 4.710 3.091 1.00 0.00 C ATOM 123 C ASP A 13 -5.413 3.811 4.081 1.00 0.00 C ATOM 124 O ASP A 13 -4.274 4.080 4.456 1.00 0.00 O ATOM 125 CB ASP A 13 -7.277 5.444 3.820 1.00 0.00 C ATOM 126 CG ASP A 13 -6.775 6.276 4.983 1.00 0.00 C ATOM 127 OD1 ASP A 13 -6.289 7.399 4.752 1.00 0.00 O ATOM 128 OD2 ASP A 13 -6.861 5.800 6.141 1.00 0.00 O ATOM 0 H ASP A 13 -7.718 4.007 1.897 1.00 0.00 H new ATOM 0 HA ASP A 13 -5.431 5.425 2.681 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -7.800 6.090 3.115 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -8.002 4.716 4.184 1.00 0.00 H new ATOM 133 N LYS A 14 -6.076 2.751 4.517 1.00 0.00 N ATOM 134 CA LYS A 14 -5.488 1.830 5.459 1.00 0.00 C ATOM 135 C LYS A 14 -4.318 1.094 4.821 1.00 0.00 C ATOM 136 O LYS A 14 -3.296 0.877 5.466 1.00 0.00 O ATOM 137 CB LYS A 14 -6.549 0.856 5.964 1.00 0.00 C ATOM 138 CG LYS A 14 -6.135 0.134 7.226 1.00 0.00 C ATOM 139 CD LYS A 14 -7.333 -0.410 7.996 1.00 0.00 C ATOM 140 CE LYS A 14 -7.998 0.655 8.869 1.00 0.00 C ATOM 141 NZ LYS A 14 -8.609 1.761 8.079 1.00 0.00 N ATOM 0 H LYS A 14 -7.025 2.512 4.228 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.103 2.387 6.313 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -7.475 1.400 6.150 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.761 0.123 5.186 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.466 -0.688 6.970 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.573 0.815 7.865 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -8.064 -0.807 7.292 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -7.011 -1.241 8.624 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -8.768 0.185 9.481 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -7.257 1.071 9.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -9.303 2.266 8.667 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -7.866 2.422 7.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -9.085 1.368 7.242 1.00 0.00 H new ATOM 155 N TYR A 15 -4.465 0.731 3.548 1.00 0.00 N ATOM 156 CA TYR A 15 -3.361 0.149 2.792 1.00 0.00 C ATOM 157 C TYR A 15 -2.191 1.107 2.766 1.00 0.00 C ATOM 158 O TYR A 15 -1.038 0.715 2.935 1.00 0.00 O ATOM 159 CB TYR A 15 -3.755 -0.147 1.351 1.00 0.00 C ATOM 160 CG TYR A 15 -2.579 -0.612 0.528 1.00 0.00 C ATOM 161 CD1 TYR A 15 -2.265 -1.956 0.466 1.00 0.00 C ATOM 162 CD2 TYR A 15 -1.767 0.292 -0.165 1.00 0.00 C ATOM 163 CE1 TYR A 15 -1.182 -2.404 -0.257 1.00 0.00 C ATOM 164 CE2 TYR A 15 -0.684 -0.154 -0.894 1.00 0.00 C ATOM 165 CZ TYR A 15 -0.398 -1.499 -0.935 1.00 0.00 C ATOM 166 OH TYR A 15 0.683 -1.939 -1.652 1.00 0.00 O ATOM 0 H TYR A 15 -5.333 0.829 3.022 1.00 0.00 H new ATOM 0 HA TYR A 15 -3.092 -0.784 3.288 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -4.532 -0.911 1.337 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -4.181 0.749 0.900 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -2.881 -2.669 0.995 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -1.990 1.348 -0.129 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -0.950 -3.458 -0.292 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -0.064 0.549 -1.430 1.00 0.00 H new ATOM 0 HH TYR A 15 0.959 -1.245 -2.286 1.00 0.00 H new ATOM 176 N GLU A 16 -2.503 2.353 2.497 1.00 0.00 N ATOM 177 CA GLU A 16 -1.530 3.403 2.509 1.00 0.00 C ATOM 178 C GLU A 16 -0.729 3.415 3.811 1.00 0.00 C ATOM 179 O GLU A 16 0.497 3.619 3.796 1.00 0.00 O ATOM 180 CB GLU A 16 -2.236 4.707 2.265 1.00 0.00 C ATOM 181 CG GLU A 16 -2.317 5.033 0.800 1.00 0.00 C ATOM 182 CD GLU A 16 -1.544 6.282 0.450 1.00 0.00 C ATOM 183 OE1 GLU A 16 -0.330 6.314 0.722 1.00 0.00 O ATOM 184 OE2 GLU A 16 -2.138 7.235 -0.095 1.00 0.00 O ATOM 0 H GLU A 16 -3.447 2.662 2.263 1.00 0.00 H new ATOM 0 HA GLU A 16 -0.801 3.237 1.716 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -3.242 4.659 2.683 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -1.712 5.507 2.787 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -1.930 4.194 0.221 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -3.361 5.162 0.515 1.00 0.00 H new ATOM 191 N TRP A 17 -1.390 3.148 4.943 1.00 0.00 N ATOM 192 CA TRP A 17 -0.653 2.985 6.170 1.00 0.00 C ATOM 193 C TRP A 17 0.134 1.716 6.108 1.00 0.00 C ATOM 194 O TRP A 17 1.263 1.708 6.515 1.00 0.00 O ATOM 195 CB TRP A 17 -1.530 2.936 7.408 1.00 0.00 C ATOM 196 CG TRP A 17 -0.875 2.221 8.557 1.00 0.00 C ATOM 197 CD1 TRP A 17 0.267 2.535 9.186 1.00 0.00 C ATOM 198 CD2 TRP A 17 -1.334 1.042 9.163 1.00 0.00 C ATOM 199 NE1 TRP A 17 0.519 1.643 10.194 1.00 0.00 N ATOM 200 CE2 TRP A 17 -0.469 0.716 10.204 1.00 0.00 C ATOM 201 CE3 TRP A 17 -2.409 0.259 8.921 1.00 0.00 C ATOM 202 CZ2 TRP A 17 -0.671 -0.387 11.017 1.00 0.00 C ATOM 203 CZ3 TRP A 17 -2.626 -0.847 9.712 1.00 0.00 C ATOM 204 CH2 TRP A 17 -1.759 -1.152 10.762 1.00 0.00 C ATOM 0 H TRP A 17 -2.402 3.045 5.022 1.00 0.00 H new ATOM 0 HA TRP A 17 -0.011 3.861 6.259 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -1.778 3.953 7.713 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -2.468 2.438 7.164 1.00 0.00 H new ATOM 0 HD1 TRP A 17 0.899 3.373 8.933 1.00 0.00 H new ATOM 0 HE1 TRP A 17 1.316 1.672 10.830 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -3.089 0.498 8.117 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 0.010 -0.627 11.820 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -3.476 -1.485 9.518 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -1.959 -2.013 11.382 1.00 0.00 H new ATOM 215 N LEU A 18 -0.467 0.650 5.604 1.00 0.00 N ATOM 216 CA LEU A 18 0.202 -0.642 5.576 1.00 0.00 C ATOM 217 C LEU A 18 1.600 -0.484 4.992 1.00 0.00 C ATOM 218 O LEU A 18 2.573 -1.033 5.504 1.00 0.00 O ATOM 219 CB LEU A 18 -0.581 -1.667 4.723 1.00 0.00 C ATOM 220 CG LEU A 18 -1.593 -2.548 5.454 1.00 0.00 C ATOM 221 CD1 LEU A 18 -0.898 -3.755 6.059 1.00 0.00 C ATOM 222 CD2 LEU A 18 -2.284 -1.757 6.537 1.00 0.00 C ATOM 0 H LEU A 18 -1.409 0.652 5.212 1.00 0.00 H new ATOM 0 HA LEU A 18 0.256 -1.010 6.601 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.109 -1.123 3.940 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.140 -2.318 4.229 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.338 -2.892 4.736 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.630 -4.375 6.577 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -0.425 -4.337 5.268 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -0.139 -3.421 6.767 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.003 -2.395 7.051 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.544 -1.395 7.251 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.805 -0.909 6.092 1.00 0.00 H new ATOM 234 N VAL A 19 1.678 0.292 3.920 1.00 0.00 N ATOM 235 CA VAL A 19 2.957 0.646 3.319 1.00 0.00 C ATOM 236 C VAL A 19 3.838 1.418 4.303 1.00 0.00 C ATOM 237 O VAL A 19 4.990 1.066 4.490 1.00 0.00 O ATOM 238 CB VAL A 19 2.792 1.461 2.014 1.00 0.00 C ATOM 239 CG1 VAL A 19 4.133 1.975 1.523 1.00 0.00 C ATOM 240 CG2 VAL A 19 2.181 0.611 0.928 1.00 0.00 C ATOM 0 H VAL A 19 0.867 0.690 3.447 1.00 0.00 H new ATOM 0 HA VAL A 19 3.445 -0.295 3.065 1.00 0.00 H new ATOM 0 HB VAL A 19 2.137 2.303 2.238 1.00 0.00 H new ATOM 0 HG11 VAL A 19 3.990 2.545 0.605 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.577 2.618 2.283 1.00 0.00 H new ATOM 0 HG13 VAL A 19 4.796 1.132 1.328 1.00 0.00 H new ATOM 0 HG21 VAL A 19 2.074 1.203 0.019 1.00 0.00 H new ATOM 0 HG22 VAL A 19 2.826 -0.245 0.729 1.00 0.00 H new ATOM 0 HG23 VAL A 19 1.201 0.259 1.250 1.00 0.00 H new ATOM 250 N SER A 20 3.304 2.459 4.945 1.00 0.00 N ATOM 251 CA SER A 20 4.084 3.208 5.944 1.00 0.00 C ATOM 252 C SER A 20 4.356 2.358 7.183 1.00 0.00 C ATOM 253 O SER A 20 5.257 2.636 7.973 1.00 0.00 O ATOM 254 CB SER A 20 3.366 4.504 6.330 1.00 0.00 C ATOM 255 OG SER A 20 2.030 4.272 6.739 1.00 0.00 O ATOM 0 H SER A 20 2.354 2.801 4.799 1.00 0.00 H new ATOM 0 HA SER A 20 5.043 3.464 5.494 1.00 0.00 H new ATOM 0 HB2 SER A 20 3.912 4.994 7.137 1.00 0.00 H new ATOM 0 HB3 SER A 20 3.371 5.187 5.481 1.00 0.00 H new ATOM 0 HG SER A 20 1.909 3.320 6.938 1.00 0.00 H new ATOM 261 N ARG A 21 3.555 1.325 7.323 1.00 0.00 N ATOM 262 CA ARG A 21 3.600 0.423 8.432 1.00 0.00 C ATOM 263 C ARG A 21 4.773 -0.547 8.290 1.00 0.00 C ATOM 264 O ARG A 21 5.371 -0.976 9.277 1.00 0.00 O ATOM 265 CB ARG A 21 2.237 -0.292 8.534 1.00 0.00 C ATOM 266 CG ARG A 21 2.376 -1.735 8.844 1.00 0.00 C ATOM 267 CD ARG A 21 1.046 -2.398 9.144 1.00 0.00 C ATOM 268 NE ARG A 21 1.173 -3.844 9.319 1.00 0.00 N ATOM 269 CZ ARG A 21 0.139 -4.671 9.486 1.00 0.00 C ATOM 270 NH1 ARG A 21 -1.100 -4.197 9.507 1.00 0.00 N ATOM 271 NH2 ARG A 21 0.347 -5.969 9.638 1.00 0.00 N ATOM 0 H ARG A 21 2.834 1.090 6.641 1.00 0.00 H new ATOM 0 HA ARG A 21 3.771 0.965 9.362 1.00 0.00 H new ATOM 0 HB2 ARG A 21 1.636 0.186 9.307 1.00 0.00 H new ATOM 0 HB3 ARG A 21 1.698 -0.176 7.594 1.00 0.00 H new ATOM 0 HG2 ARG A 21 2.847 -2.240 8.001 1.00 0.00 H new ATOM 0 HG3 ARG A 21 3.040 -1.857 9.700 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.621 -1.961 10.047 1.00 0.00 H new ATOM 0 HD3 ARG A 21 0.349 -2.193 8.332 1.00 0.00 H new ATOM 0 HE ARG A 21 2.111 -4.246 9.313 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -1.265 -3.197 9.395 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -1.887 -4.833 9.635 1.00 0.00 H new ATOM 0 HH21 ARG A 21 1.298 -6.338 9.628 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -0.444 -6.601 9.766 1.00 0.00 H new ATOM 285 N ILE A 22 5.098 -0.867 7.058 1.00 0.00 N ATOM 286 CA ILE A 22 6.241 -1.722 6.756 1.00 0.00 C ATOM 287 C ILE A 22 7.403 -0.907 6.188 1.00 0.00 C ATOM 288 O ILE A 22 8.485 -0.845 6.774 1.00 0.00 O ATOM 289 CB ILE A 22 5.854 -2.802 5.744 1.00 0.00 C ATOM 290 CG1 ILE A 22 4.498 -3.380 6.123 1.00 0.00 C ATOM 291 CG2 ILE A 22 6.914 -3.888 5.705 1.00 0.00 C ATOM 292 CD1 ILE A 22 4.544 -4.535 7.100 1.00 0.00 C ATOM 0 H ILE A 22 4.585 -0.548 6.236 1.00 0.00 H new ATOM 0 HA ILE A 22 6.553 -2.189 7.690 1.00 0.00 H new ATOM 0 HB ILE A 22 5.786 -2.364 4.748 1.00 0.00 H new ATOM 0 HG12 ILE A 22 3.888 -2.585 6.552 1.00 0.00 H new ATOM 0 HG13 ILE A 22 3.995 -3.712 5.215 1.00 0.00 H new ATOM 0 HG21 ILE A 22 6.627 -4.651 4.981 1.00 0.00 H new ATOM 0 HG22 ILE A 22 7.870 -3.453 5.414 1.00 0.00 H new ATOM 0 HG23 ILE A 22 7.007 -4.341 6.692 1.00 0.00 H new ATOM 0 HD11 ILE A 22 3.530 -4.877 7.307 1.00 0.00 H new ATOM 0 HD12 ILE A 22 5.122 -5.353 6.670 1.00 0.00 H new ATOM 0 HD13 ILE A 22 5.013 -4.208 8.028 1.00 0.00 H new ATOM 304 N VAL A 23 7.151 -0.294 5.042 1.00 0.00 N ATOM 305 CA VAL A 23 8.124 0.527 4.338 1.00 0.00 C ATOM 306 C VAL A 23 8.443 1.799 5.109 1.00 0.00 C ATOM 307 O VAL A 23 7.705 2.788 5.064 1.00 0.00 O ATOM 308 CB VAL A 23 7.581 0.861 2.940 1.00 0.00 C ATOM 309 CG1 VAL A 23 8.617 1.599 2.120 1.00 0.00 C ATOM 310 CG2 VAL A 23 7.149 -0.409 2.227 1.00 0.00 C ATOM 0 H VAL A 23 6.250 -0.354 4.567 1.00 0.00 H new ATOM 0 HA VAL A 23 9.054 -0.033 4.245 1.00 0.00 H new ATOM 0 HB VAL A 23 6.714 1.512 3.057 1.00 0.00 H new ATOM 0 HG11 VAL A 23 8.208 1.824 1.135 1.00 0.00 H new ATOM 0 HG12 VAL A 23 8.884 2.528 2.623 1.00 0.00 H new ATOM 0 HG13 VAL A 23 9.505 0.977 2.011 1.00 0.00 H new ATOM 0 HG21 VAL A 23 6.766 -0.159 1.238 1.00 0.00 H new ATOM 0 HG22 VAL A 23 8.003 -1.079 2.127 1.00 0.00 H new ATOM 0 HG23 VAL A 23 6.367 -0.902 2.804 1.00 0.00 H new ATOM 320 N LYS A 24 9.565 1.751 5.805 1.00 0.00 N ATOM 321 CA LYS A 24 10.046 2.860 6.594 1.00 0.00 C ATOM 322 C LYS A 24 11.306 3.422 5.956 1.00 0.00 C ATOM 323 O LYS A 24 12.247 2.683 5.667 1.00 0.00 O ATOM 324 CB LYS A 24 10.347 2.409 8.009 1.00 0.00 C ATOM 325 CG LYS A 24 10.444 3.551 8.974 1.00 0.00 C ATOM 326 CD LYS A 24 9.207 4.368 8.960 1.00 0.00 C ATOM 327 CE LYS A 24 9.355 5.568 9.872 1.00 0.00 C ATOM 328 NZ LYS A 24 10.612 6.329 9.625 1.00 0.00 N ATOM 0 H LYS A 24 10.170 0.931 5.836 1.00 0.00 H new ATOM 0 HA LYS A 24 9.277 3.631 6.630 1.00 0.00 H new ATOM 0 HB2 LYS A 24 9.567 1.724 8.341 1.00 0.00 H new ATOM 0 HB3 LYS A 24 11.284 1.852 8.016 1.00 0.00 H new ATOM 0 HG2 LYS A 24 10.619 3.168 9.979 1.00 0.00 H new ATOM 0 HG3 LYS A 24 11.299 4.176 8.718 1.00 0.00 H new ATOM 0 HD2 LYS A 24 8.995 4.700 7.944 1.00 0.00 H new ATOM 0 HD3 LYS A 24 8.360 3.762 9.281 1.00 0.00 H new ATOM 0 HE2 LYS A 24 8.501 6.231 9.734 1.00 0.00 H new ATOM 0 HE3 LYS A 24 9.335 5.235 10.910 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 10.542 7.268 10.067 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 11.417 5.812 10.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 10.756 6.439 8.601 1.00 0.00 H new ATOM 342 N ASN A 25 11.312 4.721 5.726 1.00 0.00 N ATOM 343 CA ASN A 25 12.436 5.399 5.076 1.00 0.00 C ATOM 344 C ASN A 25 12.777 4.816 3.698 1.00 0.00 C ATOM 345 O ASN A 25 13.882 5.024 3.210 1.00 0.00 O ATOM 346 CB ASN A 25 13.672 5.361 5.954 1.00 0.00 C ATOM 347 CG ASN A 25 14.260 6.740 6.170 1.00 0.00 C ATOM 348 OD1 ASN A 25 13.941 7.422 7.146 1.00 0.00 O ATOM 349 ND2 ASN A 25 15.122 7.158 5.259 1.00 0.00 N ATOM 0 H ASN A 25 10.544 5.342 5.981 1.00 0.00 H new ATOM 0 HA ASN A 25 12.115 6.430 4.928 1.00 0.00 H new ATOM 0 HB2 ASN A 25 13.418 4.921 6.918 1.00 0.00 H new ATOM 0 HB3 ASN A 25 14.422 4.715 5.496 1.00 0.00 H new ATOM 0 HD21 ASN A 25 15.552 8.079 5.348 1.00 0.00 H new ATOM 0 HD22 ASN A 25 15.357 6.560 4.467 1.00 0.00 H new ATOM 356 N HIS A 26 11.841 4.062 3.103 1.00 0.00 N ATOM 357 CA HIS A 26 11.918 3.619 1.700 1.00 0.00 C ATOM 358 C HIS A 26 13.042 2.613 1.447 1.00 0.00 C ATOM 359 O HIS A 26 13.379 2.329 0.301 1.00 0.00 O ATOM 360 CB HIS A 26 12.000 4.819 0.714 1.00 0.00 C ATOM 361 CG HIS A 26 13.356 5.452 0.501 1.00 0.00 C ATOM 362 ND1 HIS A 26 14.534 4.938 0.067 1.00 0.00 N flip ATOM 363 CD2 HIS A 26 13.587 6.791 0.709 1.00 0.00 C flip ATOM 364 CE1 HIS A 26 15.439 5.962 0.023 1.00 0.00 C flip ATOM 365 NE2 HIS A 26 14.847 7.070 0.414 1.00 0.00 N flip ATOM 0 H HIS A 26 11.002 3.739 3.585 1.00 0.00 H new ATOM 0 HA HIS A 26 10.984 3.092 1.506 1.00 0.00 H new ATOM 0 HB2 HIS A 26 11.628 4.485 -0.255 1.00 0.00 H new ATOM 0 HB3 HIS A 26 11.319 5.593 1.068 1.00 0.00 H new ATOM 0 HD1 HIS A 26 14.712 3.965 -0.181 1.00 0.00 H new ATOM 0 HD2 HIS A 26 12.855 7.504 1.058 1.00 0.00 H new ATOM 0 HE1 HIS A 26 16.471 5.875 -0.283 1.00 0.00 H new ATOM 374 N ASN A 27 13.593 2.045 2.505 1.00 0.00 N ATOM 375 CA ASN A 27 14.699 1.107 2.364 1.00 0.00 C ATOM 376 C ASN A 27 14.180 -0.299 2.073 1.00 0.00 C ATOM 377 O ASN A 27 14.948 -1.254 1.921 1.00 0.00 O ATOM 378 CB ASN A 27 15.556 1.109 3.626 1.00 0.00 C ATOM 379 CG ASN A 27 16.188 2.439 3.947 1.00 0.00 C ATOM 380 OD1 ASN A 27 16.464 3.239 2.944 1.00 0.00 O flip ATOM 381 ND2 ASN A 27 16.429 2.752 5.117 1.00 0.00 N flip ATOM 0 H ASN A 27 13.297 2.213 3.466 1.00 0.00 H new ATOM 0 HA ASN A 27 15.315 1.423 1.523 1.00 0.00 H new ATOM 0 HB2 ASN A 27 14.939 0.800 4.470 1.00 0.00 H new ATOM 0 HB3 ASN A 27 16.343 0.363 3.517 1.00 0.00 H new ATOM 0 HD21 ASN A 27 16.202 2.108 5.874 1.00 0.00 H new ATOM 0 HD22 ASN A 27 16.855 3.655 5.326 1.00 0.00 H new ATOM 388 N GLU A 28 12.866 -0.408 2.027 1.00 0.00 N ATOM 389 CA GLU A 28 12.175 -1.637 1.675 1.00 0.00 C ATOM 390 C GLU A 28 12.149 -1.861 0.160 1.00 0.00 C ATOM 391 O GLU A 28 12.607 -1.026 -0.615 1.00 0.00 O ATOM 392 CB GLU A 28 10.740 -1.568 2.193 1.00 0.00 C ATOM 393 CG GLU A 28 10.578 -1.905 3.666 1.00 0.00 C ATOM 394 CD GLU A 28 11.528 -1.149 4.570 1.00 0.00 C ATOM 395 OE1 GLU A 28 11.404 0.084 4.671 1.00 0.00 O ATOM 396 OE2 GLU A 28 12.415 -1.792 5.175 1.00 0.00 O ATOM 0 H GLU A 28 12.237 0.367 2.236 1.00 0.00 H new ATOM 0 HA GLU A 28 12.712 -2.469 2.130 1.00 0.00 H new ATOM 0 HB2 GLU A 28 10.354 -0.563 2.020 1.00 0.00 H new ATOM 0 HB3 GLU A 28 10.124 -2.251 1.608 1.00 0.00 H new ATOM 0 HG2 GLU A 28 9.553 -1.689 3.969 1.00 0.00 H new ATOM 0 HG3 GLU A 28 10.733 -2.975 3.804 1.00 0.00 H new ATOM 403 N ASN A 29 11.594 -3.000 -0.243 1.00 0.00 N ATOM 404 CA ASN A 29 11.424 -3.342 -1.656 1.00 0.00 C ATOM 405 C ASN A 29 10.032 -3.930 -1.879 1.00 0.00 C ATOM 406 O ASN A 29 9.627 -4.834 -1.154 1.00 0.00 O ATOM 407 CB ASN A 29 12.495 -4.342 -2.114 1.00 0.00 C ATOM 408 CG ASN A 29 13.803 -3.679 -2.509 1.00 0.00 C ATOM 409 OD1 ASN A 29 14.002 -3.317 -3.670 1.00 0.00 O ATOM 410 ND2 ASN A 29 14.709 -3.529 -1.556 1.00 0.00 N ATOM 0 H ASN A 29 11.249 -3.714 0.399 1.00 0.00 H new ATOM 0 HA ASN A 29 11.535 -2.432 -2.246 1.00 0.00 H new ATOM 0 HB2 ASN A 29 12.684 -5.055 -1.311 1.00 0.00 H new ATOM 0 HB3 ASN A 29 12.113 -4.911 -2.962 1.00 0.00 H new ATOM 0 HD21 ASN A 29 15.609 -3.101 -1.771 1.00 0.00 H new ATOM 0 HD22 ASN A 29 14.507 -3.842 -0.606 1.00 0.00 H new ATOM 417 N TRP A 30 9.325 -3.427 -2.897 1.00 0.00 N ATOM 418 CA TRP A 30 7.901 -3.730 -3.111 1.00 0.00 C ATOM 419 C TRP A 30 7.552 -5.209 -2.932 1.00 0.00 C ATOM 420 O TRP A 30 6.712 -5.549 -2.100 1.00 0.00 O ATOM 421 CB TRP A 30 7.450 -3.247 -4.491 1.00 0.00 C ATOM 422 CG TRP A 30 6.170 -3.857 -4.915 1.00 0.00 C ATOM 423 CD1 TRP A 30 5.990 -4.627 -5.994 1.00 0.00 C ATOM 424 CD2 TRP A 30 4.912 -3.772 -4.254 1.00 0.00 C ATOM 425 NE1 TRP A 30 4.685 -5.045 -6.072 1.00 0.00 N ATOM 426 CE2 TRP A 30 3.998 -4.530 -5.004 1.00 0.00 C ATOM 427 CE3 TRP A 30 4.476 -3.131 -3.103 1.00 0.00 C ATOM 428 CZ2 TRP A 30 2.665 -4.663 -4.634 1.00 0.00 C ATOM 429 CZ3 TRP A 30 3.160 -3.258 -2.735 1.00 0.00 C ATOM 430 CH2 TRP A 30 2.261 -4.019 -3.497 1.00 0.00 C ATOM 0 H TRP A 30 9.721 -2.799 -3.596 1.00 0.00 H new ATOM 0 HA TRP A 30 7.361 -3.189 -2.334 1.00 0.00 H new ATOM 0 HB2 TRP A 30 7.344 -2.162 -4.476 1.00 0.00 H new ATOM 0 HB3 TRP A 30 8.221 -3.482 -5.225 1.00 0.00 H new ATOM 0 HD1 TRP A 30 6.763 -4.884 -6.704 1.00 0.00 H new ATOM 0 HE1 TRP A 30 4.292 -5.639 -6.802 1.00 0.00 H new ATOM 0 HE3 TRP A 30 5.159 -2.543 -2.508 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 1.975 -5.252 -5.221 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 2.810 -2.763 -1.842 1.00 0.00 H new ATOM 0 HH2 TRP A 30 1.232 -4.098 -3.180 1.00 0.00 H new ATOM 441 N LEU A 31 8.194 -6.071 -3.695 1.00 0.00 N ATOM 442 CA LEU A 31 7.831 -7.472 -3.749 1.00 0.00 C ATOM 443 C LEU A 31 7.924 -8.131 -2.380 1.00 0.00 C ATOM 444 O LEU A 31 6.975 -8.757 -1.912 1.00 0.00 O ATOM 445 CB LEU A 31 8.731 -8.175 -4.740 1.00 0.00 C ATOM 446 CG LEU A 31 8.498 -7.806 -6.203 1.00 0.00 C ATOM 447 CD1 LEU A 31 7.053 -8.053 -6.605 1.00 0.00 C ATOM 448 CD2 LEU A 31 8.909 -6.372 -6.519 1.00 0.00 C ATOM 0 H LEU A 31 8.981 -5.820 -4.294 1.00 0.00 H new ATOM 0 HA LEU A 31 6.793 -7.552 -4.071 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.768 -7.953 -4.486 1.00 0.00 H new ATOM 0 HB3 LEU A 31 8.599 -9.251 -4.627 1.00 0.00 H new ATOM 0 HG LEU A 31 9.141 -8.458 -6.795 1.00 0.00 H new ATOM 0 HD11 LEU A 31 6.915 -7.782 -7.652 1.00 0.00 H new ATOM 0 HD12 LEU A 31 6.813 -9.107 -6.469 1.00 0.00 H new ATOM 0 HD13 LEU A 31 6.394 -7.447 -5.983 1.00 0.00 H new ATOM 0 HD21 LEU A 31 8.722 -6.164 -7.572 1.00 0.00 H new ATOM 0 HD22 LEU A 31 8.329 -5.683 -5.904 1.00 0.00 H new ATOM 0 HD23 LEU A 31 9.970 -6.242 -6.307 1.00 0.00 H new ATOM 460 N SER A 32 9.078 -7.988 -1.755 1.00 0.00 N ATOM 461 CA SER A 32 9.304 -8.495 -0.406 1.00 0.00 C ATOM 462 C SER A 32 8.308 -7.913 0.592 1.00 0.00 C ATOM 463 O SER A 32 7.837 -8.603 1.488 1.00 0.00 O ATOM 464 CB SER A 32 10.723 -8.166 0.042 1.00 0.00 C ATOM 465 OG SER A 32 10.910 -6.769 0.192 1.00 0.00 O ATOM 0 H SER A 32 9.886 -7.519 -2.164 1.00 0.00 H new ATOM 0 HA SER A 32 9.163 -9.576 -0.433 1.00 0.00 H new ATOM 0 HB2 SER A 32 10.932 -8.666 0.988 1.00 0.00 H new ATOM 0 HB3 SER A 32 11.435 -8.553 -0.687 1.00 0.00 H new ATOM 0 HG SER A 32 10.425 -6.296 -0.516 1.00 0.00 H new ATOM 471 N VAL A 33 8.005 -6.640 0.452 1.00 0.00 N ATOM 472 CA VAL A 33 7.010 -6.011 1.316 1.00 0.00 C ATOM 473 C VAL A 33 5.634 -6.617 1.063 1.00 0.00 C ATOM 474 O VAL A 33 4.840 -6.747 1.978 1.00 0.00 O ATOM 475 CB VAL A 33 6.941 -4.479 1.130 1.00 0.00 C ATOM 476 CG1 VAL A 33 5.946 -3.852 2.090 1.00 0.00 C ATOM 477 CG2 VAL A 33 8.306 -3.861 1.330 1.00 0.00 C ATOM 0 H VAL A 33 8.424 -6.020 -0.241 1.00 0.00 H new ATOM 0 HA VAL A 33 7.321 -6.202 2.343 1.00 0.00 H new ATOM 0 HB VAL A 33 6.605 -4.284 0.112 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.920 -2.773 1.934 1.00 0.00 H new ATOM 0 HG12 VAL A 33 4.955 -4.268 1.910 1.00 0.00 H new ATOM 0 HG13 VAL A 33 6.247 -4.064 3.116 1.00 0.00 H new ATOM 0 HG21 VAL A 33 8.240 -2.781 1.195 1.00 0.00 H new ATOM 0 HG22 VAL A 33 8.661 -4.080 2.337 1.00 0.00 H new ATOM 0 HG23 VAL A 33 9.003 -4.275 0.602 1.00 0.00 H new ATOM 487 N SER A 34 5.367 -7.000 -0.177 1.00 0.00 N ATOM 488 CA SER A 34 4.119 -7.674 -0.519 1.00 0.00 C ATOM 489 C SER A 34 4.100 -9.081 0.084 1.00 0.00 C ATOM 490 O SER A 34 3.040 -9.596 0.428 1.00 0.00 O ATOM 491 CB SER A 34 3.944 -7.729 -2.043 1.00 0.00 C ATOM 492 OG SER A 34 2.800 -8.484 -2.409 1.00 0.00 O ATOM 0 H SER A 34 5.998 -6.856 -0.966 1.00 0.00 H new ATOM 0 HA SER A 34 3.285 -7.110 -0.102 1.00 0.00 H new ATOM 0 HB2 SER A 34 3.854 -6.717 -2.437 1.00 0.00 H new ATOM 0 HB3 SER A 34 4.832 -8.169 -2.496 1.00 0.00 H new ATOM 0 HG SER A 34 2.778 -8.593 -3.383 1.00 0.00 H new ATOM 498 N ARG A 35 5.281 -9.694 0.196 1.00 0.00 N ATOM 499 CA ARG A 35 5.452 -10.937 0.920 1.00 0.00 C ATOM 500 C ARG A 35 4.919 -10.775 2.326 1.00 0.00 C ATOM 501 O ARG A 35 4.071 -11.523 2.803 1.00 0.00 O ATOM 502 CB ARG A 35 6.927 -11.236 1.009 1.00 0.00 C ATOM 503 CG ARG A 35 7.608 -11.324 -0.305 1.00 0.00 C ATOM 504 CD ARG A 35 7.265 -12.600 -1.018 1.00 0.00 C ATOM 505 NE ARG A 35 8.092 -12.801 -2.203 1.00 0.00 N ATOM 506 CZ ARG A 35 9.181 -13.572 -2.226 1.00 0.00 C ATOM 507 NH1 ARG A 35 9.571 -14.199 -1.123 1.00 0.00 N ATOM 508 NH2 ARG A 35 9.875 -13.721 -3.345 1.00 0.00 N ATOM 0 H ARG A 35 6.142 -9.334 -0.217 1.00 0.00 H new ATOM 0 HA ARG A 35 4.921 -11.739 0.408 1.00 0.00 H new ATOM 0 HB2 ARG A 35 7.409 -10.460 1.604 1.00 0.00 H new ATOM 0 HB3 ARG A 35 7.064 -12.177 1.541 1.00 0.00 H new ATOM 0 HG2 ARG A 35 7.321 -10.473 -0.922 1.00 0.00 H new ATOM 0 HG3 ARG A 35 8.687 -11.265 -0.162 1.00 0.00 H new ATOM 0 HD2 ARG A 35 7.395 -13.442 -0.338 1.00 0.00 H new ATOM 0 HD3 ARG A 35 6.214 -12.583 -1.307 1.00 0.00 H new ATOM 0 HE ARG A 35 7.822 -12.325 -3.064 1.00 0.00 H new ATOM 0 HH11 ARG A 35 9.039 -14.091 -0.260 1.00 0.00 H new ATOM 0 HH12 ARG A 35 10.403 -14.789 -1.139 1.00 0.00 H new ATOM 0 HH21 ARG A 35 9.578 -13.245 -4.197 1.00 0.00 H new ATOM 0 HH22 ARG A 35 10.706 -14.312 -3.355 1.00 0.00 H new ATOM 522 N LYS A 36 5.478 -9.776 2.966 1.00 0.00 N ATOM 523 CA LYS A 36 5.095 -9.347 4.296 1.00 0.00 C ATOM 524 C LYS A 36 3.614 -8.998 4.375 1.00 0.00 C ATOM 525 O LYS A 36 2.830 -9.626 5.088 1.00 0.00 O ATOM 526 CB LYS A 36 5.917 -8.109 4.624 1.00 0.00 C ATOM 527 CG LYS A 36 7.393 -8.355 4.491 1.00 0.00 C ATOM 528 CD LYS A 36 8.224 -7.234 5.051 1.00 0.00 C ATOM 529 CE LYS A 36 9.704 -7.551 4.945 1.00 0.00 C ATOM 530 NZ LYS A 36 10.556 -6.495 5.549 1.00 0.00 N ATOM 0 H LYS A 36 6.235 -9.221 2.567 1.00 0.00 H new ATOM 0 HA LYS A 36 5.277 -10.157 5.002 1.00 0.00 H new ATOM 0 HB2 LYS A 36 5.625 -7.295 3.960 1.00 0.00 H new ATOM 0 HB3 LYS A 36 5.695 -7.786 5.641 1.00 0.00 H new ATOM 0 HG2 LYS A 36 7.650 -9.282 5.003 1.00 0.00 H new ATOM 0 HG3 LYS A 36 7.640 -8.493 3.438 1.00 0.00 H new ATOM 0 HD2 LYS A 36 8.006 -6.311 4.513 1.00 0.00 H new ATOM 0 HD3 LYS A 36 7.958 -7.065 6.095 1.00 0.00 H new ATOM 0 HE2 LYS A 36 9.905 -8.502 5.438 1.00 0.00 H new ATOM 0 HE3 LYS A 36 9.972 -7.674 3.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 11.557 -6.759 5.451 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 10.386 -5.592 5.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 10.322 -6.394 6.557 1.00 0.00 H new ATOM 544 N MET A 37 3.279 -7.982 3.616 1.00 0.00 N ATOM 545 CA MET A 37 1.951 -7.356 3.613 1.00 0.00 C ATOM 546 C MET A 37 0.792 -8.314 3.316 1.00 0.00 C ATOM 547 O MET A 37 -0.317 -8.087 3.793 1.00 0.00 O ATOM 548 CB MET A 37 1.920 -6.203 2.610 1.00 0.00 C ATOM 549 CG MET A 37 2.239 -4.851 3.231 1.00 0.00 C ATOM 550 SD MET A 37 1.832 -3.467 2.146 1.00 0.00 S ATOM 551 CE MET A 37 2.726 -3.906 0.658 1.00 0.00 C ATOM 0 H MET A 37 3.929 -7.547 2.962 1.00 0.00 H new ATOM 0 HA MET A 37 1.797 -6.999 4.631 1.00 0.00 H new ATOM 0 HB2 MET A 37 2.635 -6.406 1.813 1.00 0.00 H new ATOM 0 HB3 MET A 37 0.933 -6.159 2.149 1.00 0.00 H new ATOM 0 HG2 MET A 37 1.689 -4.747 4.166 1.00 0.00 H new ATOM 0 HG3 MET A 37 3.300 -4.812 3.479 1.00 0.00 H new ATOM 0 HE1 MET A 37 3.437 -3.117 0.415 1.00 0.00 H new ATOM 0 HE2 MET A 37 3.262 -4.841 0.818 1.00 0.00 H new ATOM 0 HE3 MET A 37 2.023 -4.028 -0.166 1.00 0.00 H new ATOM 561 N GLN A 38 1.023 -9.366 2.535 1.00 0.00 N ATOM 562 CA GLN A 38 -0.062 -10.269 2.145 1.00 0.00 C ATOM 563 C GLN A 38 -0.674 -10.971 3.354 1.00 0.00 C ATOM 564 O GLN A 38 -1.805 -11.452 3.316 1.00 0.00 O ATOM 565 CB GLN A 38 0.430 -11.295 1.126 1.00 0.00 C ATOM 566 CG GLN A 38 1.472 -12.266 1.654 1.00 0.00 C ATOM 567 CD GLN A 38 0.888 -13.475 2.348 1.00 0.00 C ATOM 568 OE1 GLN A 38 -0.282 -13.900 1.923 1.00 0.00 O flip ATOM 569 NE2 GLN A 38 1.493 -14.025 3.265 1.00 0.00 N flip ATOM 0 H GLN A 38 1.939 -9.614 2.162 1.00 0.00 H new ATOM 0 HA GLN A 38 -0.842 -9.662 1.684 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -0.425 -11.864 0.762 1.00 0.00 H new ATOM 0 HB3 GLN A 38 0.848 -10.765 0.270 1.00 0.00 H new ATOM 0 HG2 GLN A 38 2.095 -12.601 0.825 1.00 0.00 H new ATOM 0 HG3 GLN A 38 2.125 -11.740 2.351 1.00 0.00 H new ATOM 0 HE21 GLN A 38 2.399 -13.665 3.566 1.00 0.00 H new ATOM 0 HE22 GLN A 38 1.090 -14.841 3.725 1.00 0.00 H new ATOM 578 N ALA A 39 0.083 -11.030 4.426 1.00 0.00 N ATOM 579 CA ALA A 39 -0.393 -11.625 5.663 1.00 0.00 C ATOM 580 C ALA A 39 -1.339 -10.677 6.404 1.00 0.00 C ATOM 581 O ALA A 39 -1.766 -10.956 7.524 1.00 0.00 O ATOM 582 CB ALA A 39 0.787 -12.012 6.538 1.00 0.00 C ATOM 0 H ALA A 39 1.037 -10.672 4.470 1.00 0.00 H new ATOM 0 HA ALA A 39 -0.958 -12.525 5.420 1.00 0.00 H new ATOM 0 HB1 ALA A 39 0.423 -12.457 7.464 1.00 0.00 H new ATOM 0 HB2 ALA A 39 1.411 -12.733 6.009 1.00 0.00 H new ATOM 0 HB3 ALA A 39 1.375 -11.124 6.769 1.00 0.00 H new ATOM 588 N SER A 40 -1.678 -9.566 5.761 1.00 0.00 N ATOM 589 CA SER A 40 -2.548 -8.571 6.344 1.00 0.00 C ATOM 590 C SER A 40 -3.725 -8.284 5.417 1.00 0.00 C ATOM 591 O SER A 40 -3.557 -8.024 4.219 1.00 0.00 O ATOM 592 CB SER A 40 -1.771 -7.287 6.607 1.00 0.00 C ATOM 593 OG SER A 40 -0.568 -7.558 7.306 1.00 0.00 O ATOM 0 H SER A 40 -1.354 -9.336 4.822 1.00 0.00 H new ATOM 0 HA SER A 40 -2.932 -8.956 7.289 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.544 -6.795 5.662 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.385 -6.598 7.186 1.00 0.00 H new ATOM 0 HG SER A 40 0.054 -6.810 7.188 1.00 0.00 H new ATOM 599 N PRO A 41 -4.927 -8.339 5.991 1.00 0.00 N ATOM 600 CA PRO A 41 -6.192 -8.122 5.283 1.00 0.00 C ATOM 601 C PRO A 41 -6.224 -6.811 4.558 1.00 0.00 C ATOM 602 O PRO A 41 -6.829 -6.688 3.501 1.00 0.00 O ATOM 603 CB PRO A 41 -7.247 -8.117 6.386 1.00 0.00 C ATOM 604 CG PRO A 41 -6.513 -8.112 7.675 1.00 0.00 C ATOM 605 CD PRO A 41 -5.131 -8.627 7.407 1.00 0.00 C ATOM 0 HA PRO A 41 -6.350 -8.889 4.525 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -7.890 -7.241 6.303 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -7.891 -8.993 6.310 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -6.473 -7.105 8.090 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -7.021 -8.739 8.408 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -4.389 -8.127 8.029 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -5.053 -9.694 7.614 1.00 0.00 H new ATOM 613 N GLU A 42 -5.584 -5.844 5.155 1.00 0.00 N ATOM 614 CA GLU A 42 -5.492 -4.516 4.585 1.00 0.00 C ATOM 615 C GLU A 42 -4.932 -4.542 3.168 1.00 0.00 C ATOM 616 O GLU A 42 -5.551 -4.027 2.233 1.00 0.00 O ATOM 617 CB GLU A 42 -4.646 -3.618 5.475 1.00 0.00 C ATOM 618 CG GLU A 42 -5.338 -3.172 6.755 1.00 0.00 C ATOM 619 CD GLU A 42 -5.872 -4.319 7.583 1.00 0.00 C ATOM 620 OE1 GLU A 42 -5.071 -5.177 8.000 1.00 0.00 O ATOM 621 OE2 GLU A 42 -7.098 -4.367 7.817 1.00 0.00 O ATOM 0 H GLU A 42 -5.109 -5.948 6.052 1.00 0.00 H new ATOM 0 HA GLU A 42 -6.503 -4.112 4.528 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -3.729 -4.146 5.737 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -4.354 -2.735 4.907 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -4.635 -2.596 7.357 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -6.161 -2.504 6.500 1.00 0.00 H new ATOM 628 N TYR A 43 -3.764 -5.147 3.020 1.00 0.00 N ATOM 629 CA TYR A 43 -3.140 -5.301 1.718 1.00 0.00 C ATOM 630 C TYR A 43 -4.043 -6.105 0.792 1.00 0.00 C ATOM 631 O TYR A 43 -4.275 -5.718 -0.350 1.00 0.00 O ATOM 632 CB TYR A 43 -1.773 -5.974 1.884 1.00 0.00 C ATOM 633 CG TYR A 43 -1.260 -6.697 0.647 1.00 0.00 C ATOM 634 CD1 TYR A 43 -1.643 -8.009 0.364 1.00 0.00 C ATOM 635 CD2 TYR A 43 -0.385 -6.071 -0.234 1.00 0.00 C ATOM 636 CE1 TYR A 43 -1.172 -8.666 -0.756 1.00 0.00 C ATOM 637 CE2 TYR A 43 0.090 -6.723 -1.356 1.00 0.00 C ATOM 638 CZ TYR A 43 -0.307 -8.020 -1.613 1.00 0.00 C ATOM 639 OH TYR A 43 0.159 -8.667 -2.733 1.00 0.00 O ATOM 0 H TYR A 43 -3.227 -5.541 3.792 1.00 0.00 H new ATOM 0 HA TYR A 43 -2.991 -4.320 1.266 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -1.044 -5.217 2.173 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -1.833 -6.688 2.705 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -2.320 -8.520 1.033 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -0.071 -5.057 -0.038 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -1.480 -9.681 -0.959 1.00 0.00 H new ATOM 0 HE2 TYR A 43 0.769 -6.220 -2.029 1.00 0.00 H new ATOM 0 HH TYR A 43 1.117 -8.849 -2.631 1.00 0.00 H new ATOM 649 N GLN A 44 -4.556 -7.215 1.307 1.00 0.00 N ATOM 650 CA GLN A 44 -5.430 -8.098 0.544 1.00 0.00 C ATOM 651 C GLN A 44 -6.614 -7.348 -0.017 1.00 0.00 C ATOM 652 O GLN A 44 -6.776 -7.227 -1.224 1.00 0.00 O ATOM 653 CB GLN A 44 -5.955 -9.198 1.441 1.00 0.00 C ATOM 654 CG GLN A 44 -4.887 -10.113 1.959 1.00 0.00 C ATOM 655 CD GLN A 44 -4.264 -10.954 0.866 1.00 0.00 C ATOM 656 OE1 GLN A 44 -5.024 -11.225 -0.174 1.00 0.00 O flip ATOM 657 NE2 GLN A 44 -3.101 -11.342 0.942 1.00 0.00 N flip ATOM 0 H GLN A 44 -4.379 -7.528 2.262 1.00 0.00 H new ATOM 0 HA GLN A 44 -4.844 -8.512 -0.277 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -6.477 -8.748 2.286 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -6.689 -9.786 0.889 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -4.111 -9.522 2.445 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -5.312 -10.768 2.720 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -2.540 -11.114 1.763 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -2.696 -11.892 0.184 1.00 0.00 H new ATOM 666 N ASP A 45 -7.434 -6.877 0.902 1.00 0.00 N ATOM 667 CA ASP A 45 -8.644 -6.112 0.590 1.00 0.00 C ATOM 668 C ASP A 45 -8.408 -5.082 -0.512 1.00 0.00 C ATOM 669 O ASP A 45 -9.155 -5.023 -1.488 1.00 0.00 O ATOM 670 CB ASP A 45 -9.151 -5.420 1.857 1.00 0.00 C ATOM 671 CG ASP A 45 -10.514 -4.785 1.687 1.00 0.00 C ATOM 672 OD1 ASP A 45 -11.461 -5.498 1.293 1.00 0.00 O ATOM 673 OD2 ASP A 45 -10.655 -3.587 2.001 1.00 0.00 O ATOM 0 H ASP A 45 -7.284 -7.012 1.902 1.00 0.00 H new ATOM 0 HA ASP A 45 -9.394 -6.811 0.221 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -9.195 -6.148 2.667 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -8.435 -4.654 2.155 1.00 0.00 H new ATOM 678 N TYR A 46 -7.348 -4.302 -0.373 1.00 0.00 N ATOM 679 CA TYR A 46 -7.031 -3.270 -1.358 1.00 0.00 C ATOM 680 C TYR A 46 -6.610 -3.868 -2.683 1.00 0.00 C ATOM 681 O TYR A 46 -7.027 -3.396 -3.745 1.00 0.00 O ATOM 682 CB TYR A 46 -5.944 -2.325 -0.839 1.00 0.00 C ATOM 683 CG TYR A 46 -5.532 -1.288 -1.859 1.00 0.00 C ATOM 684 CD1 TYR A 46 -6.347 -0.200 -2.135 1.00 0.00 C ATOM 685 CD2 TYR A 46 -4.337 -1.407 -2.558 1.00 0.00 C ATOM 686 CE1 TYR A 46 -5.983 0.742 -3.073 1.00 0.00 C ATOM 687 CE2 TYR A 46 -3.967 -0.468 -3.501 1.00 0.00 C ATOM 688 CZ TYR A 46 -4.793 0.606 -3.753 1.00 0.00 C ATOM 689 OH TYR A 46 -4.430 1.545 -4.693 1.00 0.00 O ATOM 0 H TYR A 46 -6.693 -4.360 0.407 1.00 0.00 H new ATOM 0 HA TYR A 46 -7.944 -2.697 -1.521 1.00 0.00 H new ATOM 0 HB2 TYR A 46 -6.305 -1.822 0.058 1.00 0.00 H new ATOM 0 HB3 TYR A 46 -5.071 -2.909 -0.548 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -7.282 -0.089 -1.606 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -3.687 -2.247 -2.361 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -6.629 1.584 -3.274 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -3.036 -0.575 -4.038 1.00 0.00 H new ATOM 0 HH TYR A 46 -3.563 1.302 -5.080 1.00 0.00 H new ATOM 699 N VAL A 47 -5.798 -4.899 -2.637 1.00 0.00 N ATOM 700 CA VAL A 47 -5.313 -5.505 -3.853 1.00 0.00 C ATOM 701 C VAL A 47 -6.421 -6.321 -4.521 1.00 0.00 C ATOM 702 O VAL A 47 -6.400 -6.562 -5.728 1.00 0.00 O ATOM 703 CB VAL A 47 -4.058 -6.374 -3.591 1.00 0.00 C ATOM 704 CG1 VAL A 47 -3.653 -7.172 -4.823 1.00 0.00 C ATOM 705 CG2 VAL A 47 -2.904 -5.500 -3.129 1.00 0.00 C ATOM 0 H VAL A 47 -5.462 -5.332 -1.777 1.00 0.00 H new ATOM 0 HA VAL A 47 -5.017 -4.707 -4.534 1.00 0.00 H new ATOM 0 HB VAL A 47 -4.309 -7.087 -2.806 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -2.769 -7.768 -4.596 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -4.470 -7.832 -5.114 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -3.430 -6.488 -5.642 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -2.027 -6.121 -2.948 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -2.674 -4.764 -3.899 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -3.182 -4.987 -2.208 1.00 0.00 H new ATOM 715 N TYR A 48 -7.405 -6.710 -3.729 1.00 0.00 N ATOM 716 CA TYR A 48 -8.563 -7.410 -4.218 1.00 0.00 C ATOM 717 C TYR A 48 -9.424 -6.466 -5.044 1.00 0.00 C ATOM 718 O TYR A 48 -9.775 -6.762 -6.185 1.00 0.00 O ATOM 719 CB TYR A 48 -9.334 -7.943 -3.018 1.00 0.00 C ATOM 720 CG TYR A 48 -10.776 -8.249 -3.289 1.00 0.00 C ATOM 721 CD1 TYR A 48 -11.160 -9.441 -3.870 1.00 0.00 C ATOM 722 CD2 TYR A 48 -11.747 -7.333 -2.946 1.00 0.00 C ATOM 723 CE1 TYR A 48 -12.494 -9.716 -4.105 1.00 0.00 C ATOM 724 CE2 TYR A 48 -13.085 -7.592 -3.177 1.00 0.00 C ATOM 725 CZ TYR A 48 -13.452 -8.787 -3.754 1.00 0.00 C ATOM 726 OH TYR A 48 -14.782 -9.054 -3.989 1.00 0.00 O ATOM 0 H TYR A 48 -7.416 -6.544 -2.723 1.00 0.00 H new ATOM 0 HA TYR A 48 -8.270 -8.241 -4.860 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -8.845 -8.849 -2.662 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -9.277 -7.212 -2.212 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -10.409 -10.167 -4.144 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -11.458 -6.398 -2.489 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -12.784 -10.651 -4.560 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -13.836 -6.864 -2.907 1.00 0.00 H new ATOM 0 HH TYR A 48 -15.326 -8.299 -3.683 1.00 0.00 H new ATOM 736 N LEU A 49 -9.759 -5.333 -4.442 1.00 0.00 N ATOM 737 CA LEU A 49 -10.532 -4.293 -5.120 1.00 0.00 C ATOM 738 C LEU A 49 -9.776 -3.776 -6.328 1.00 0.00 C ATOM 739 O LEU A 49 -10.201 -3.936 -7.473 1.00 0.00 O ATOM 740 CB LEU A 49 -10.785 -3.107 -4.189 1.00 0.00 C ATOM 741 CG LEU A 49 -11.307 -3.450 -2.807 1.00 0.00 C ATOM 742 CD1 LEU A 49 -11.287 -2.217 -1.919 1.00 0.00 C ATOM 743 CD2 LEU A 49 -12.711 -4.028 -2.881 1.00 0.00 C ATOM 0 H LEU A 49 -9.507 -5.107 -3.480 1.00 0.00 H new ATOM 0 HA LEU A 49 -11.479 -4.739 -5.423 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -9.853 -2.552 -4.077 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -11.498 -2.438 -4.670 1.00 0.00 H new ATOM 0 HG LEU A 49 -10.654 -4.208 -2.374 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -11.664 -2.475 -0.929 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -10.265 -1.847 -1.833 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -11.917 -1.443 -2.357 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -13.060 -4.265 -1.876 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -13.381 -3.299 -3.336 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -12.699 -4.936 -3.484 1.00 0.00 H new ATOM 755 N GLU A 50 -8.647 -3.149 -6.048 1.00 0.00 N ATOM 756 CA GLU A 50 -7.847 -2.506 -7.083 1.00 0.00 C ATOM 757 C GLU A 50 -6.922 -3.491 -7.786 1.00 0.00 C ATOM 758 O GLU A 50 -7.218 -3.953 -8.887 1.00 0.00 O ATOM 759 CB GLU A 50 -7.042 -1.344 -6.499 1.00 0.00 C ATOM 760 CG GLU A 50 -7.906 -0.166 -6.092 1.00 0.00 C ATOM 761 CD GLU A 50 -8.611 0.467 -7.276 1.00 0.00 C ATOM 762 OE1 GLU A 50 -9.727 0.021 -7.621 1.00 0.00 O ATOM 763 OE2 GLU A 50 -8.043 1.402 -7.879 1.00 0.00 O ATOM 0 H GLU A 50 -8.259 -3.070 -5.108 1.00 0.00 H new ATOM 0 HA GLU A 50 -8.540 -2.117 -7.830 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -6.486 -1.696 -5.630 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -6.309 -1.012 -7.234 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -8.648 -0.496 -5.365 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -7.287 0.583 -5.598 1.00 0.00 H new ATOM 770 N GLY A 51 -5.806 -3.808 -7.155 1.00 0.00 N ATOM 771 CA GLY A 51 -4.857 -4.721 -7.755 1.00 0.00 C ATOM 772 C GLY A 51 -3.466 -4.548 -7.192 1.00 0.00 C ATOM 773 O GLY A 51 -3.219 -3.635 -6.404 1.00 0.00 O ATOM 0 H GLY A 51 -5.539 -3.450 -6.238 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -5.189 -5.746 -7.592 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -4.833 -4.562 -8.833 1.00 0.00 H new ATOM 777 N THR A 52 -2.560 -5.422 -7.598 1.00 0.00 N ATOM 778 CA THR A 52 -1.202 -5.411 -7.099 1.00 0.00 C ATOM 779 C THR A 52 -0.396 -4.281 -7.735 1.00 0.00 C ATOM 780 O THR A 52 0.551 -3.765 -7.144 1.00 0.00 O ATOM 781 CB THR A 52 -0.527 -6.757 -7.402 1.00 0.00 C ATOM 782 OG1 THR A 52 -1.482 -7.818 -7.251 1.00 0.00 O ATOM 783 CG2 THR A 52 0.639 -7.000 -6.468 1.00 0.00 C ATOM 0 H THR A 52 -2.748 -6.156 -8.281 1.00 0.00 H new ATOM 0 HA THR A 52 -1.234 -5.249 -6.022 1.00 0.00 H new ATOM 0 HB THR A 52 -0.155 -6.731 -8.426 1.00 0.00 H new ATOM 0 HG1 THR A 52 -1.051 -8.676 -7.446 1.00 0.00 H new ATOM 0 HG21 THR A 52 1.100 -7.959 -6.703 1.00 0.00 H new ATOM 0 HG22 THR A 52 1.374 -6.205 -6.590 1.00 0.00 H new ATOM 0 HG23 THR A 52 0.284 -7.011 -5.438 1.00 0.00 H new ATOM 791 N GLN A 53 -0.795 -3.884 -8.936 1.00 0.00 N ATOM 792 CA GLN A 53 -0.075 -2.873 -9.686 1.00 0.00 C ATOM 793 C GLN A 53 -0.248 -1.498 -9.063 1.00 0.00 C ATOM 794 O GLN A 53 0.730 -0.806 -8.781 1.00 0.00 O ATOM 795 CB GLN A 53 -0.567 -2.859 -11.117 1.00 0.00 C ATOM 796 CG GLN A 53 -0.389 -4.186 -11.813 1.00 0.00 C ATOM 797 CD GLN A 53 1.066 -4.592 -11.971 1.00 0.00 C ATOM 798 OE1 GLN A 53 1.942 -3.615 -12.152 1.00 0.00 O flip ATOM 799 NE2 GLN A 53 1.395 -5.778 -11.948 1.00 0.00 N flip ATOM 0 H GLN A 53 -1.619 -4.252 -9.411 1.00 0.00 H new ATOM 0 HA GLN A 53 0.987 -3.119 -9.665 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -1.622 -2.586 -11.130 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -0.032 -2.089 -11.672 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -0.915 -4.957 -11.250 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -0.854 -4.137 -12.798 1.00 0.00 H new ATOM 0 HE21 GLN A 53 0.689 -6.500 -11.806 1.00 0.00 H new ATOM 0 HE22 GLN A 53 2.374 -6.038 -12.071 1.00 0.00 H new ATOM 808 N LYS A 54 -1.499 -1.108 -8.861 1.00 0.00 N ATOM 809 CA LYS A 54 -1.809 0.159 -8.206 1.00 0.00 C ATOM 810 C LYS A 54 -1.226 0.217 -6.806 1.00 0.00 C ATOM 811 O LYS A 54 -0.862 1.280 -6.316 1.00 0.00 O ATOM 812 CB LYS A 54 -3.291 0.375 -8.128 1.00 0.00 C ATOM 813 CG LYS A 54 -3.956 0.377 -9.463 1.00 0.00 C ATOM 814 CD LYS A 54 -5.358 0.932 -9.371 1.00 0.00 C ATOM 815 CE LYS A 54 -6.143 0.682 -10.647 1.00 0.00 C ATOM 816 NZ LYS A 54 -7.540 1.185 -10.550 1.00 0.00 N ATOM 0 H LYS A 54 -2.317 -1.649 -9.141 1.00 0.00 H new ATOM 0 HA LYS A 54 -1.359 0.947 -8.810 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -3.733 -0.406 -7.510 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -3.487 1.325 -7.630 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -3.371 0.973 -10.163 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -3.989 -0.638 -9.858 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -5.877 0.474 -8.529 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -5.314 2.003 -9.174 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -5.640 1.168 -11.483 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -6.157 -0.387 -10.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -8.189 0.491 -10.974 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -7.789 1.327 -9.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -7.620 2.089 -11.058 1.00 0.00 H new ATOM 830 N ALA A 55 -1.172 -0.939 -6.166 1.00 0.00 N ATOM 831 CA ALA A 55 -0.583 -1.072 -4.835 1.00 0.00 C ATOM 832 C ALA A 55 0.930 -0.882 -4.889 1.00 0.00 C ATOM 833 O ALA A 55 1.503 -0.231 -4.015 1.00 0.00 O ATOM 834 CB ALA A 55 -0.932 -2.430 -4.251 1.00 0.00 C ATOM 0 H ALA A 55 -1.533 -1.813 -6.549 1.00 0.00 H new ATOM 0 HA ALA A 55 -0.994 -0.294 -4.191 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -0.490 -2.524 -3.259 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -2.015 -2.527 -4.177 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -0.541 -3.216 -4.898 1.00 0.00 H new ATOM 840 N LYS A 56 1.584 -1.456 -5.901 1.00 0.00 N ATOM 841 CA LYS A 56 2.984 -1.195 -6.132 1.00 0.00 C ATOM 842 C LYS A 56 3.203 0.293 -6.364 1.00 0.00 C ATOM 843 O LYS A 56 4.049 0.910 -5.731 1.00 0.00 O ATOM 844 CB LYS A 56 3.468 -2.010 -7.325 1.00 0.00 C ATOM 845 CG LYS A 56 4.938 -1.877 -7.558 1.00 0.00 C ATOM 846 CD LYS A 56 5.382 -2.776 -8.688 1.00 0.00 C ATOM 847 CE LYS A 56 6.855 -2.604 -9.003 1.00 0.00 C ATOM 848 NZ LYS A 56 7.239 -3.304 -10.256 1.00 0.00 N ATOM 0 H LYS A 56 1.157 -2.101 -6.566 1.00 0.00 H new ATOM 0 HA LYS A 56 3.560 -1.491 -5.255 1.00 0.00 H new ATOM 0 HB2 LYS A 56 3.223 -3.060 -7.165 1.00 0.00 H new ATOM 0 HB3 LYS A 56 2.933 -1.690 -8.219 1.00 0.00 H new ATOM 0 HG2 LYS A 56 5.182 -0.841 -7.793 1.00 0.00 H new ATOM 0 HG3 LYS A 56 5.480 -2.133 -6.648 1.00 0.00 H new ATOM 0 HD2 LYS A 56 5.186 -3.815 -8.423 1.00 0.00 H new ATOM 0 HD3 LYS A 56 4.793 -2.558 -9.578 1.00 0.00 H new ATOM 0 HE2 LYS A 56 7.085 -1.543 -9.095 1.00 0.00 H new ATOM 0 HE3 LYS A 56 7.451 -2.989 -8.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 8.253 -3.162 -10.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 7.043 -4.321 -10.159 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 6.689 -2.920 -11.051 1.00 0.00 H new ATOM 862 N LYS A 57 2.413 0.860 -7.265 1.00 0.00 N ATOM 863 CA LYS A 57 2.396 2.276 -7.522 1.00 0.00 C ATOM 864 C LYS A 57 2.254 3.061 -6.223 1.00 0.00 C ATOM 865 O LYS A 57 2.954 4.045 -5.990 1.00 0.00 O ATOM 866 CB LYS A 57 1.197 2.521 -8.408 1.00 0.00 C ATOM 867 CG LYS A 57 1.379 3.643 -9.376 1.00 0.00 C ATOM 868 CD LYS A 57 0.793 3.280 -10.715 1.00 0.00 C ATOM 869 CE LYS A 57 0.951 4.402 -11.703 1.00 0.00 C ATOM 870 NZ LYS A 57 -0.125 4.395 -12.731 1.00 0.00 N ATOM 0 H LYS A 57 1.759 0.332 -7.843 1.00 0.00 H new ATOM 0 HA LYS A 57 3.324 2.601 -7.993 1.00 0.00 H new ATOM 0 HB2 LYS A 57 0.974 1.609 -8.962 1.00 0.00 H new ATOM 0 HB3 LYS A 57 0.331 2.732 -7.781 1.00 0.00 H new ATOM 0 HG2 LYS A 57 0.899 4.544 -8.993 1.00 0.00 H new ATOM 0 HG3 LYS A 57 2.440 3.869 -9.485 1.00 0.00 H new ATOM 0 HD2 LYS A 57 1.282 2.384 -11.098 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -0.264 3.041 -10.599 1.00 0.00 H new ATOM 0 HE2 LYS A 57 0.941 5.355 -11.174 1.00 0.00 H new ATOM 0 HE3 LYS A 57 1.921 4.320 -12.193 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 0.021 5.184 -13.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -0.100 3.496 -13.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -1.050 4.499 -12.266 1.00 0.00 H new ATOM 884 N LEU A 58 1.335 2.596 -5.393 1.00 0.00 N ATOM 885 CA LEU A 58 1.065 3.192 -4.096 1.00 0.00 C ATOM 886 C LEU A 58 2.317 3.116 -3.212 1.00 0.00 C ATOM 887 O LEU A 58 2.698 4.094 -2.558 1.00 0.00 O ATOM 888 CB LEU A 58 -0.123 2.454 -3.460 1.00 0.00 C ATOM 889 CG LEU A 58 -0.753 3.099 -2.240 1.00 0.00 C ATOM 890 CD1 LEU A 58 -0.586 4.613 -2.267 1.00 0.00 C ATOM 891 CD2 LEU A 58 -2.229 2.750 -2.180 1.00 0.00 C ATOM 0 H LEU A 58 0.750 1.787 -5.603 1.00 0.00 H new ATOM 0 HA LEU A 58 0.809 4.246 -4.205 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -0.896 2.336 -4.219 1.00 0.00 H new ATOM 0 HB3 LEU A 58 0.207 1.453 -3.183 1.00 0.00 H new ATOM 0 HG LEU A 58 -0.246 2.716 -1.354 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -1.048 5.046 -1.380 1.00 0.00 H new ATOM 0 HD12 LEU A 58 0.475 4.862 -2.282 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -1.066 5.016 -3.159 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -2.678 3.215 -1.302 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -2.726 3.116 -3.078 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -2.345 1.668 -2.116 1.00 0.00 H new ATOM 903 N PHE A 59 2.953 1.949 -3.217 1.00 0.00 N ATOM 904 CA PHE A 59 4.251 1.754 -2.573 1.00 0.00 C ATOM 905 C PHE A 59 5.257 2.797 -3.070 1.00 0.00 C ATOM 906 O PHE A 59 5.892 3.481 -2.271 1.00 0.00 O ATOM 907 CB PHE A 59 4.754 0.318 -2.839 1.00 0.00 C ATOM 908 CG PHE A 59 6.218 0.085 -2.547 1.00 0.00 C ATOM 909 CD1 PHE A 59 6.663 -0.014 -1.243 1.00 0.00 C ATOM 910 CD2 PHE A 59 7.148 -0.033 -3.578 1.00 0.00 C ATOM 911 CE1 PHE A 59 7.999 -0.227 -0.966 1.00 0.00 C ATOM 912 CE2 PHE A 59 8.485 -0.241 -3.301 1.00 0.00 C ATOM 913 CZ PHE A 59 8.910 -0.341 -1.993 1.00 0.00 C ATOM 0 H PHE A 59 2.585 1.111 -3.667 1.00 0.00 H new ATOM 0 HA PHE A 59 4.142 1.887 -1.497 1.00 0.00 H new ATOM 0 HB2 PHE A 59 4.165 -0.374 -2.236 1.00 0.00 H new ATOM 0 HB3 PHE A 59 4.565 0.071 -3.884 1.00 0.00 H new ATOM 0 HD1 PHE A 59 5.957 0.076 -0.430 1.00 0.00 H new ATOM 0 HD2 PHE A 59 6.820 0.039 -4.604 1.00 0.00 H new ATOM 0 HE1 PHE A 59 8.331 -0.304 0.059 1.00 0.00 H new ATOM 0 HE2 PHE A 59 9.197 -0.325 -4.108 1.00 0.00 H new ATOM 0 HZ PHE A 59 9.954 -0.508 -1.774 1.00 0.00 H new ATOM 923 N LEU A 60 5.359 2.924 -4.390 1.00 0.00 N ATOM 924 CA LEU A 60 6.269 3.878 -5.041 1.00 0.00 C ATOM 925 C LEU A 60 6.065 5.307 -4.542 1.00 0.00 C ATOM 926 O LEU A 60 7.021 5.984 -4.162 1.00 0.00 O ATOM 927 CB LEU A 60 6.047 3.866 -6.550 1.00 0.00 C ATOM 928 CG LEU A 60 6.858 2.877 -7.363 1.00 0.00 C ATOM 929 CD1 LEU A 60 8.337 3.219 -7.325 1.00 0.00 C ATOM 930 CD2 LEU A 60 6.645 1.453 -6.895 1.00 0.00 C ATOM 0 H LEU A 60 4.812 2.367 -5.047 1.00 0.00 H new ATOM 0 HA LEU A 60 7.283 3.563 -4.793 1.00 0.00 H new ATOM 0 HB2 LEU A 60 4.991 3.669 -6.734 1.00 0.00 H new ATOM 0 HB3 LEU A 60 6.255 4.866 -6.930 1.00 0.00 H new ATOM 0 HG LEU A 60 6.506 2.951 -8.392 1.00 0.00 H new ATOM 0 HD11 LEU A 60 8.894 2.492 -7.917 1.00 0.00 H new ATOM 0 HD12 LEU A 60 8.490 4.216 -7.737 1.00 0.00 H new ATOM 0 HD13 LEU A 60 8.690 3.194 -6.294 1.00 0.00 H new ATOM 0 HD21 LEU A 60 7.244 0.776 -7.504 1.00 0.00 H new ATOM 0 HD22 LEU A 60 6.946 1.364 -5.851 1.00 0.00 H new ATOM 0 HD23 LEU A 60 5.591 1.192 -6.992 1.00 0.00 H new ATOM 942 N GLN A 61 4.827 5.769 -4.604 1.00 0.00 N ATOM 943 CA GLN A 61 4.472 7.106 -4.138 1.00 0.00 C ATOM 944 C GLN A 61 4.936 7.329 -2.719 1.00 0.00 C ATOM 945 O GLN A 61 5.639 8.295 -2.423 1.00 0.00 O ATOM 946 CB GLN A 61 2.965 7.301 -4.201 1.00 0.00 C ATOM 947 CG GLN A 61 2.387 7.025 -5.565 1.00 0.00 C ATOM 948 CD GLN A 61 0.948 7.404 -5.672 1.00 0.00 C ATOM 949 OE1 GLN A 61 0.044 6.620 -5.384 1.00 0.00 O ATOM 950 NE2 GLN A 61 0.737 8.624 -6.110 1.00 0.00 N ATOM 0 H GLN A 61 4.042 5.234 -4.976 1.00 0.00 H new ATOM 0 HA GLN A 61 4.967 7.826 -4.790 1.00 0.00 H new ATOM 0 HB2 GLN A 61 2.489 6.644 -3.472 1.00 0.00 H new ATOM 0 HB3 GLN A 61 2.725 8.324 -3.912 1.00 0.00 H new ATOM 0 HG2 GLN A 61 2.959 7.573 -6.314 1.00 0.00 H new ATOM 0 HG3 GLN A 61 2.496 5.965 -5.793 1.00 0.00 H new ATOM 0 HE21 GLN A 61 1.527 9.230 -6.333 1.00 0.00 H new ATOM 0 HE22 GLN A 61 -0.217 8.966 -6.227 1.00 0.00 H new ATOM 959 N HIS A 62 4.529 6.434 -1.848 1.00 0.00 N ATOM 960 CA HIS A 62 4.948 6.488 -0.453 1.00 0.00 C ATOM 961 C HIS A 62 6.458 6.467 -0.355 1.00 0.00 C ATOM 962 O HIS A 62 7.031 7.158 0.475 1.00 0.00 O ATOM 963 CB HIS A 62 4.390 5.323 0.350 1.00 0.00 C ATOM 964 CG HIS A 62 4.651 5.457 1.800 1.00 0.00 C ATOM 965 ND1 HIS A 62 5.483 4.613 2.474 1.00 0.00 N ATOM 966 CD2 HIS A 62 4.187 6.345 2.708 1.00 0.00 C ATOM 967 CE1 HIS A 62 5.517 4.962 3.733 1.00 0.00 C ATOM 968 NE2 HIS A 62 4.745 6.010 3.909 1.00 0.00 N ATOM 0 H HIS A 62 3.908 5.657 -2.074 1.00 0.00 H new ATOM 0 HA HIS A 62 4.557 7.417 -0.038 1.00 0.00 H new ATOM 0 HB2 HIS A 62 3.315 5.252 0.183 1.00 0.00 H new ATOM 0 HB3 HIS A 62 4.830 4.393 -0.011 1.00 0.00 H new ATOM 0 HD2 HIS A 62 3.506 7.162 2.520 1.00 0.00 H new ATOM 0 HE1 HIS A 62 6.088 4.468 4.505 1.00 0.00 H new ATOM 0 HE2 HIS A 62 4.588 6.493 4.794 1.00 0.00 H new ATOM 977 N ILE A 63 7.088 5.657 -1.186 1.00 0.00 N ATOM 978 CA ILE A 63 8.540 5.632 -1.278 1.00 0.00 C ATOM 979 C ILE A 63 9.077 7.034 -1.470 1.00 0.00 C ATOM 980 O ILE A 63 9.967 7.462 -0.748 1.00 0.00 O ATOM 981 CB ILE A 63 9.018 4.721 -2.412 1.00 0.00 C ATOM 982 CG1 ILE A 63 8.848 3.275 -1.984 1.00 0.00 C ATOM 983 CG2 ILE A 63 10.469 5.008 -2.785 1.00 0.00 C ATOM 984 CD1 ILE A 63 9.744 2.870 -0.841 1.00 0.00 C ATOM 0 H ILE A 63 6.616 5.004 -1.811 1.00 0.00 H new ATOM 0 HA ILE A 63 8.925 5.227 -0.342 1.00 0.00 H new ATOM 0 HB ILE A 63 8.416 4.915 -3.300 1.00 0.00 H new ATOM 0 HG12 ILE A 63 7.810 3.111 -1.695 1.00 0.00 H new ATOM 0 HG13 ILE A 63 9.048 2.627 -2.837 1.00 0.00 H new ATOM 0 HG21 ILE A 63 10.775 4.343 -3.593 1.00 0.00 H new ATOM 0 HG22 ILE A 63 10.563 6.044 -3.112 1.00 0.00 H new ATOM 0 HG23 ILE A 63 11.107 4.842 -1.917 1.00 0.00 H new ATOM 0 HD11 ILE A 63 9.565 1.824 -0.592 1.00 0.00 H new ATOM 0 HD12 ILE A 63 10.786 3.001 -1.132 1.00 0.00 H new ATOM 0 HD13 ILE A 63 9.529 3.492 0.028 1.00 0.00 H new ATOM 996 N HIS A 64 8.470 7.762 -2.395 1.00 0.00 N ATOM 997 CA HIS A 64 8.839 9.141 -2.666 1.00 0.00 C ATOM 998 C HIS A 64 8.606 9.963 -1.430 1.00 0.00 C ATOM 999 O HIS A 64 9.395 10.830 -1.095 1.00 0.00 O ATOM 1000 CB HIS A 64 7.985 9.674 -3.819 1.00 0.00 C ATOM 1001 CG HIS A 64 8.038 11.140 -3.998 1.00 0.00 C ATOM 1002 ND1 HIS A 64 7.712 11.961 -2.984 1.00 0.00 N ATOM 1003 CD2 HIS A 64 8.413 11.920 -5.031 1.00 0.00 C ATOM 1004 CE1 HIS A 64 7.885 13.214 -3.351 1.00 0.00 C ATOM 1005 NE2 HIS A 64 8.311 13.220 -4.602 1.00 0.00 N ATOM 0 H HIS A 64 7.709 7.413 -2.978 1.00 0.00 H new ATOM 0 HA HIS A 64 9.891 9.200 -2.944 1.00 0.00 H new ATOM 0 HB2 HIS A 64 8.308 9.196 -4.744 1.00 0.00 H new ATOM 0 HB3 HIS A 64 6.949 9.379 -3.653 1.00 0.00 H new ATOM 0 HD2 HIS A 64 8.732 11.587 -6.008 1.00 0.00 H new ATOM 0 HE1 HIS A 64 7.709 14.085 -2.737 1.00 0.00 H new ATOM 0 HE2 HIS A 64 8.527 14.050 -5.155 1.00 0.00 H new ATOM 1014 N ARG A 65 7.482 9.738 -0.806 1.00 0.00 N ATOM 1015 CA ARG A 65 7.135 10.444 0.395 1.00 0.00 C ATOM 1016 C ARG A 65 8.176 10.225 1.492 1.00 0.00 C ATOM 1017 O ARG A 65 8.652 11.165 2.122 1.00 0.00 O ATOM 1018 CB ARG A 65 5.787 10.007 0.825 1.00 0.00 C ATOM 1019 CG ARG A 65 4.752 10.289 -0.222 1.00 0.00 C ATOM 1020 CD ARG A 65 3.377 10.072 0.338 1.00 0.00 C ATOM 1021 NE ARG A 65 2.466 9.473 -0.629 1.00 0.00 N ATOM 1022 CZ ARG A 65 1.551 8.567 -0.302 1.00 0.00 C ATOM 1023 NH1 ARG A 65 1.441 8.153 0.951 1.00 0.00 N ATOM 1024 NH2 ARG A 65 0.729 8.082 -1.219 1.00 0.00 N ATOM 0 H ARG A 65 6.783 9.062 -1.115 1.00 0.00 H new ATOM 0 HA ARG A 65 7.120 11.516 0.197 1.00 0.00 H new ATOM 0 HB2 ARG A 65 5.803 8.939 1.042 1.00 0.00 H new ATOM 0 HB3 ARG A 65 5.517 10.517 1.750 1.00 0.00 H new ATOM 0 HG2 ARG A 65 4.851 11.316 -0.575 1.00 0.00 H new ATOM 0 HG3 ARG A 65 4.909 9.639 -1.083 1.00 0.00 H new ATOM 0 HD2 ARG A 65 3.443 9.429 1.216 1.00 0.00 H new ATOM 0 HD3 ARG A 65 2.970 11.026 0.672 1.00 0.00 H new ATOM 0 HE ARG A 65 2.534 9.763 -1.604 1.00 0.00 H new ATOM 0 HH11 ARG A 65 2.060 8.530 1.669 1.00 0.00 H new ATOM 0 HH12 ARG A 65 0.737 7.457 1.198 1.00 0.00 H new ATOM 0 HH21 ARG A 65 0.795 8.404 -2.185 1.00 0.00 H new ATOM 0 HH22 ARG A 65 0.029 7.387 -0.960 1.00 0.00 H new ATOM 1038 N LEU A 66 8.525 8.965 1.680 1.00 0.00 N ATOM 1039 CA LEU A 66 9.635 8.551 2.541 1.00 0.00 C ATOM 1040 C LEU A 66 10.901 9.278 2.150 1.00 0.00 C ATOM 1041 O LEU A 66 11.657 9.769 2.987 1.00 0.00 O ATOM 1042 CB LEU A 66 9.838 7.054 2.355 1.00 0.00 C ATOM 1043 CG LEU A 66 8.655 6.225 2.767 1.00 0.00 C ATOM 1044 CD1 LEU A 66 8.761 4.825 2.203 1.00 0.00 C ATOM 1045 CD2 LEU A 66 8.569 6.187 4.269 1.00 0.00 C ATOM 0 H LEU A 66 8.043 8.184 1.235 1.00 0.00 H new ATOM 0 HA LEU A 66 9.406 8.787 3.580 1.00 0.00 H new ATOM 0 HB2 LEU A 66 10.062 6.855 1.307 1.00 0.00 H new ATOM 0 HB3 LEU A 66 10.708 6.740 2.932 1.00 0.00 H new ATOM 0 HG LEU A 66 7.747 6.677 2.369 1.00 0.00 H new ATOM 0 HD11 LEU A 66 7.894 4.241 2.513 1.00 0.00 H new ATOM 0 HD12 LEU A 66 8.796 4.873 1.115 1.00 0.00 H new ATOM 0 HD13 LEU A 66 9.670 4.351 2.574 1.00 0.00 H new ATOM 0 HD21 LEU A 66 7.711 5.586 4.569 1.00 0.00 H new ATOM 0 HD22 LEU A 66 9.480 5.747 4.675 1.00 0.00 H new ATOM 0 HD23 LEU A 66 8.454 7.201 4.653 1.00 0.00 H new ATOM 1057 N LYS A 67 11.116 9.302 0.854 1.00 0.00 N ATOM 1058 CA LYS A 67 12.217 10.002 0.240 1.00 0.00 C ATOM 1059 C LYS A 67 12.203 11.483 0.588 1.00 0.00 C ATOM 1060 O LYS A 67 13.182 12.028 1.087 1.00 0.00 O ATOM 1061 CB LYS A 67 12.113 9.802 -1.265 1.00 0.00 C ATOM 1062 CG LYS A 67 12.439 8.402 -1.677 1.00 0.00 C ATOM 1063 CD LYS A 67 12.735 8.277 -3.147 1.00 0.00 C ATOM 1064 CE LYS A 67 11.794 9.086 -4.008 1.00 0.00 C ATOM 1065 NZ LYS A 67 11.846 8.651 -5.433 1.00 0.00 N ATOM 0 H LYS A 67 10.515 8.823 0.183 1.00 0.00 H new ATOM 0 HA LYS A 67 13.159 9.602 0.615 1.00 0.00 H new ATOM 0 HB2 LYS A 67 11.103 10.049 -1.593 1.00 0.00 H new ATOM 0 HB3 LYS A 67 12.789 10.493 -1.768 1.00 0.00 H new ATOM 0 HG2 LYS A 67 13.300 8.052 -1.107 1.00 0.00 H new ATOM 0 HG3 LYS A 67 11.603 7.750 -1.423 1.00 0.00 H new ATOM 0 HD2 LYS A 67 13.759 8.600 -3.335 1.00 0.00 H new ATOM 0 HD3 LYS A 67 12.673 7.228 -3.437 1.00 0.00 H new ATOM 0 HE2 LYS A 67 10.776 8.983 -3.632 1.00 0.00 H new ATOM 0 HE3 LYS A 67 12.054 10.142 -3.939 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 11.188 9.227 -5.996 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 12.812 8.773 -5.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 11.574 7.649 -5.500 1.00 0.00 H new