USER MOD reduce.3.24.130724 H: found=0, std=0, add=505, rem=0, adj=17 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 -11:sc= -2.54! USER MOD Set 1.2: A 37 MET CE :methyl -150:sc= -0.141 (180deg=-1.32) USER MOD Single : A 10 THR OG1 : rot -34:sc= 0.213 USER MOD Single : A 12 LYS NZ :NH3+ 171:sc= 0.964 (180deg=0.645) USER MOD Single : A 14 LYS NZ :NH3+ -173:sc= 1.21 (180deg=1.14) USER MOD Single : A 20 SER OG : rot 8:sc= -0.984! USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 ASN : amide:sc= -0.168 K(o=-0.17,f=-7.9!) USER MOD Single : A 26 HIS : no HD1:sc= -5.74! C(o=-5.7!,f=-6.2!) USER MOD Single : A 27 ASN : amide:sc= 0.186 X(o=0.19,f=0) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0.0567 USER MOD Single : A 34 SER OG : rot 84:sc= 1.24 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 GLN : amide:sc= -0.539 K(o=-0.54,f=-1.8!) USER MOD Single : A 40 SER OG : rot 140:sc= 0.605 USER MOD Single : A 43 TYR OH : rot 180:sc= -0.197 USER MOD Single : A 44 GLN :FLIP amide:sc= -0.0526 F(o=-1.9!,f=-0.053) 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= 0.0801 USER MOD Single : A 53 GLN :FLIP amide:sc= 0 F(o=-0.63,f=0) USER MOD Single : A 54 LYS NZ :NH3+ -145:sc= 1.22 (180deg=0.692) 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 :FLIP amide:sc= -0.432 F(o=-1.2,f=-0.43) USER MOD Single : A 62 HIS : no HD1:sc= -6! C(o=-6!,f=-6.3!) USER MOD Single : A 64 HIS : no HD1:sc= -3! C(o=-3!,f=-6.1!) USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 75 N THR A 10 -11.305 3.832 2.349 1.00 0.00 N ATOM 76 CA THR A 10 -10.725 3.373 3.597 1.00 0.00 C ATOM 77 C THR A 10 -9.747 2.221 3.399 1.00 0.00 C ATOM 78 O THR A 10 -8.725 2.155 4.079 1.00 0.00 O ATOM 79 CB THR A 10 -11.822 2.962 4.581 1.00 0.00 C ATOM 80 OG1 THR A 10 -12.770 2.100 3.937 1.00 0.00 O ATOM 81 CG2 THR A 10 -12.523 4.196 5.126 1.00 0.00 C ATOM 0 HA THR A 10 -10.162 4.211 4.008 1.00 0.00 H new ATOM 0 HB THR A 10 -11.365 2.421 5.409 1.00 0.00 H new ATOM 0 HG1 THR A 10 -12.863 2.360 2.997 1.00 0.00 H new ATOM 0 HG21 THR A 10 -13.302 3.893 5.825 1.00 0.00 H new ATOM 0 HG22 THR A 10 -11.799 4.828 5.641 1.00 0.00 H new ATOM 0 HG23 THR A 10 -12.971 4.753 4.303 1.00 0.00 H new ATOM 89 N ALA A 11 -10.049 1.318 2.472 1.00 0.00 N ATOM 90 CA ALA A 11 -9.144 0.214 2.188 1.00 0.00 C ATOM 91 C ALA A 11 -7.832 0.748 1.641 1.00 0.00 C ATOM 92 O ALA A 11 -6.761 0.294 2.030 1.00 0.00 O ATOM 93 CB ALA A 11 -9.768 -0.775 1.216 1.00 0.00 C ATOM 0 H ALA A 11 -10.902 1.329 1.912 1.00 0.00 H new ATOM 0 HA ALA A 11 -8.949 -0.318 3.119 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -9.067 -1.588 1.024 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -10.684 -1.180 1.646 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -10.000 -0.268 0.280 1.00 0.00 H new ATOM 99 N LYS A 12 -7.924 1.736 0.756 1.00 0.00 N ATOM 100 CA LYS A 12 -6.737 2.380 0.215 1.00 0.00 C ATOM 101 C LYS A 12 -6.043 3.206 1.288 1.00 0.00 C ATOM 102 O LYS A 12 -4.829 3.143 1.441 1.00 0.00 O ATOM 103 CB LYS A 12 -7.084 3.279 -0.975 1.00 0.00 C ATOM 104 CG LYS A 12 -5.896 4.104 -1.436 1.00 0.00 C ATOM 105 CD LYS A 12 -6.174 4.884 -2.705 1.00 0.00 C ATOM 106 CE LYS A 12 -4.947 5.688 -3.102 1.00 0.00 C ATOM 107 NZ LYS A 12 -4.706 6.829 -2.179 1.00 0.00 N ATOM 0 H LYS A 12 -8.806 2.105 0.401 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.066 1.593 -0.128 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.440 2.664 -1.802 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.901 3.945 -0.699 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -5.613 4.798 -0.644 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.044 3.444 -1.601 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.447 4.200 -3.509 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -7.022 5.551 -2.553 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -4.073 5.036 -3.109 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.073 6.063 -4.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -3.783 7.258 -2.391 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.455 7.540 -2.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -4.712 6.488 -1.197 1.00 0.00 H new ATOM 121 N ASP A 13 -6.835 3.970 2.025 1.00 0.00 N ATOM 122 CA ASP A 13 -6.328 4.824 3.093 1.00 0.00 C ATOM 123 C ASP A 13 -5.552 4.006 4.121 1.00 0.00 C ATOM 124 O ASP A 13 -4.424 4.353 4.500 1.00 0.00 O ATOM 125 CB ASP A 13 -7.502 5.554 3.764 1.00 0.00 C ATOM 126 CG ASP A 13 -7.051 6.504 4.855 1.00 0.00 C ATOM 127 OD1 ASP A 13 -6.940 6.075 6.020 1.00 0.00 O ATOM 128 OD2 ASP A 13 -6.816 7.694 4.545 1.00 0.00 O ATOM 0 H ASP A 13 -7.846 4.017 1.901 1.00 0.00 H new ATOM 0 HA ASP A 13 -5.644 5.557 2.664 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -8.058 6.111 3.009 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -8.187 4.820 4.187 1.00 0.00 H new ATOM 133 N LYS A 14 -6.139 2.907 4.562 1.00 0.00 N ATOM 134 CA LYS A 14 -5.491 2.057 5.509 1.00 0.00 C ATOM 135 C LYS A 14 -4.333 1.329 4.850 1.00 0.00 C ATOM 136 O LYS A 14 -3.293 1.149 5.465 1.00 0.00 O ATOM 137 CB LYS A 14 -6.480 1.067 6.102 1.00 0.00 C ATOM 138 CG LYS A 14 -6.021 0.571 7.446 1.00 0.00 C ATOM 139 CD LYS A 14 -6.862 -0.579 7.959 1.00 0.00 C ATOM 140 CE LYS A 14 -8.303 -0.172 8.197 1.00 0.00 C ATOM 141 NZ LYS A 14 -9.142 -1.337 8.572 1.00 0.00 N ATOM 0 H LYS A 14 -7.065 2.594 4.271 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.099 2.671 6.320 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -7.456 1.541 6.202 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.603 0.223 5.424 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.981 0.253 7.376 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.056 1.391 8.163 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.831 -1.398 7.241 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -6.434 -0.954 8.889 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -8.345 0.577 8.987 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -8.705 0.292 7.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -10.140 -1.048 8.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -9.028 -2.090 7.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -8.847 -1.692 9.504 1.00 0.00 H new ATOM 155 N TYR A 15 -4.503 0.934 3.585 1.00 0.00 N ATOM 156 CA TYR A 15 -3.419 0.302 2.834 1.00 0.00 C ATOM 157 C TYR A 15 -2.215 1.222 2.791 1.00 0.00 C ATOM 158 O TYR A 15 -1.068 0.791 2.899 1.00 0.00 O ATOM 159 CB TYR A 15 -3.833 -0.020 1.399 1.00 0.00 C ATOM 160 CG TYR A 15 -2.683 -0.546 0.574 1.00 0.00 C ATOM 161 CD1 TYR A 15 -2.235 -1.844 0.749 1.00 0.00 C ATOM 162 CD2 TYR A 15 -2.024 0.259 -0.353 1.00 0.00 C ATOM 163 CE1 TYR A 15 -1.174 -2.336 0.022 1.00 0.00 C ATOM 164 CE2 TYR A 15 -0.959 -0.226 -1.083 1.00 0.00 C ATOM 165 CZ TYR A 15 -0.537 -1.524 -0.887 1.00 0.00 C ATOM 166 OH TYR A 15 0.523 -2.012 -1.602 1.00 0.00 O ATOM 0 H TYR A 15 -5.374 1.040 3.065 1.00 0.00 H new ATOM 0 HA TYR A 15 -3.174 -0.629 3.345 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -4.635 -0.758 1.412 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -4.233 0.878 0.929 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -2.726 -2.482 1.469 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -2.352 1.277 -0.502 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -0.844 -3.354 0.165 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -0.460 0.406 -1.802 1.00 0.00 H new ATOM 0 HH TYR A 15 0.803 -2.873 -1.226 1.00 0.00 H new ATOM 176 N GLU A 16 -2.498 2.496 2.612 1.00 0.00 N ATOM 177 CA GLU A 16 -1.508 3.515 2.621 1.00 0.00 C ATOM 178 C GLU A 16 -0.776 3.548 3.958 1.00 0.00 C ATOM 179 O GLU A 16 0.435 3.802 4.000 1.00 0.00 O ATOM 180 CB GLU A 16 -2.215 4.813 2.293 1.00 0.00 C ATOM 181 CG GLU A 16 -2.271 5.080 0.805 1.00 0.00 C ATOM 182 CD GLU A 16 -2.899 6.410 0.460 1.00 0.00 C ATOM 183 OE1 GLU A 16 -4.146 6.496 0.440 1.00 0.00 O ATOM 184 OE2 GLU A 16 -2.152 7.376 0.201 1.00 0.00 O ATOM 0 H GLU A 16 -3.444 2.843 2.455 1.00 0.00 H new ATOM 0 HA GLU A 16 -0.732 3.331 1.878 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -3.229 4.782 2.692 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -1.703 5.638 2.788 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -1.260 5.047 0.399 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -2.835 4.283 0.321 1.00 0.00 H new ATOM 191 N TRP A 17 -1.478 3.256 5.053 1.00 0.00 N ATOM 192 CA TRP A 17 -0.785 3.046 6.308 1.00 0.00 C ATOM 193 C TRP A 17 -0.071 1.711 6.291 1.00 0.00 C ATOM 194 O TRP A 17 1.036 1.614 6.781 1.00 0.00 O ATOM 195 CB TRP A 17 -1.706 3.096 7.518 1.00 0.00 C ATOM 196 CG TRP A 17 -1.140 2.382 8.702 1.00 0.00 C ATOM 197 CD1 TRP A 17 -0.045 2.703 9.413 1.00 0.00 C ATOM 198 CD2 TRP A 17 -1.650 1.206 9.279 1.00 0.00 C ATOM 199 NE1 TRP A 17 0.150 1.793 10.419 1.00 0.00 N ATOM 200 CE2 TRP A 17 -0.844 0.869 10.363 1.00 0.00 C ATOM 201 CE3 TRP A 17 -2.721 0.423 8.971 1.00 0.00 C ATOM 202 CZ2 TRP A 17 -1.101 -0.235 11.158 1.00 0.00 C ATOM 203 CZ3 TRP A 17 -2.984 -0.686 9.752 1.00 0.00 C ATOM 204 CH2 TRP A 17 -2.173 -0.997 10.840 1.00 0.00 C ATOM 0 H TRP A 17 -2.493 3.163 5.092 1.00 0.00 H new ATOM 0 HA TRP A 17 -0.073 3.865 6.404 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -1.896 4.136 7.783 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -2.667 2.653 7.257 1.00 0.00 H new ATOM 0 HD1 TRP A 17 0.590 3.555 9.219 1.00 0.00 H new ATOM 0 HE1 TRP A 17 0.913 1.807 11.096 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -3.354 0.665 8.130 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -0.470 -0.479 12.000 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -3.827 -1.318 9.516 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -2.404 -1.863 11.442 1.00 0.00 H new ATOM 215 N LEU A 18 -0.707 0.683 5.744 1.00 0.00 N ATOM 216 CA LEU A 18 -0.098 -0.640 5.690 1.00 0.00 C ATOM 217 C LEU A 18 1.315 -0.525 5.112 1.00 0.00 C ATOM 218 O LEU A 18 2.283 -1.056 5.665 1.00 0.00 O ATOM 219 CB LEU A 18 -0.939 -1.610 4.825 1.00 0.00 C ATOM 220 CG LEU A 18 -2.037 -2.417 5.541 1.00 0.00 C ATOM 221 CD1 LEU A 18 -1.427 -3.599 6.274 1.00 0.00 C ATOM 222 CD2 LEU A 18 -2.802 -1.548 6.512 1.00 0.00 C ATOM 0 H LEU A 18 -1.639 0.739 5.334 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.055 -1.041 6.703 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.409 -1.032 4.029 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.258 -2.315 4.348 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.733 -2.784 4.786 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.214 -4.161 6.776 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -0.918 -4.246 5.560 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -0.711 -3.239 7.013 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.572 -2.143 7.004 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.117 -1.149 7.261 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -3.270 -0.724 5.973 1.00 0.00 H new ATOM 234 N VAL A 19 1.417 0.209 4.010 1.00 0.00 N ATOM 235 CA VAL A 19 2.712 0.539 3.423 1.00 0.00 C ATOM 236 C VAL A 19 3.593 1.287 4.416 1.00 0.00 C ATOM 237 O VAL A 19 4.739 0.919 4.610 1.00 0.00 O ATOM 238 CB VAL A 19 2.582 1.384 2.134 1.00 0.00 C ATOM 239 CG1 VAL A 19 3.946 1.860 1.661 1.00 0.00 C ATOM 240 CG2 VAL A 19 1.924 0.591 1.028 1.00 0.00 C ATOM 0 H VAL A 19 0.617 0.588 3.503 1.00 0.00 H new ATOM 0 HA VAL A 19 3.174 -0.414 3.164 1.00 0.00 H new ATOM 0 HB VAL A 19 1.960 2.247 2.373 1.00 0.00 H new ATOM 0 HG11 VAL A 19 3.830 2.452 0.753 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.407 2.471 2.437 1.00 0.00 H new ATOM 0 HG13 VAL A 19 4.580 0.998 1.453 1.00 0.00 H new ATOM 0 HG21 VAL A 19 1.845 1.210 0.134 1.00 0.00 H new ATOM 0 HG22 VAL A 19 2.524 -0.292 0.807 1.00 0.00 H new ATOM 0 HG23 VAL A 19 0.928 0.283 1.345 1.00 0.00 H new ATOM 250 N SER A 20 3.065 2.324 5.055 1.00 0.00 N ATOM 251 CA SER A 20 3.863 3.109 5.996 1.00 0.00 C ATOM 252 C SER A 20 4.200 2.312 7.253 1.00 0.00 C ATOM 253 O SER A 20 5.137 2.645 7.980 1.00 0.00 O ATOM 254 CB SER A 20 3.135 4.400 6.369 1.00 0.00 C ATOM 255 OG SER A 20 1.885 4.146 6.984 1.00 0.00 O ATOM 0 H SER A 20 2.102 2.640 4.943 1.00 0.00 H new ATOM 0 HA SER A 20 4.800 3.360 5.500 1.00 0.00 H new ATOM 0 HB2 SER A 20 3.759 4.986 7.044 1.00 0.00 H new ATOM 0 HB3 SER A 20 2.983 5.002 5.473 1.00 0.00 H new ATOM 0 HG SER A 20 1.798 3.187 7.165 1.00 0.00 H new ATOM 261 N ARG A 21 3.434 1.265 7.502 1.00 0.00 N ATOM 262 CA ARG A 21 3.605 0.467 8.670 1.00 0.00 C ATOM 263 C ARG A 21 4.660 -0.606 8.421 1.00 0.00 C ATOM 264 O ARG A 21 5.241 -1.158 9.356 1.00 0.00 O ATOM 265 CB ARG A 21 2.254 -0.120 9.085 1.00 0.00 C ATOM 266 CG ARG A 21 2.083 -1.532 8.680 1.00 0.00 C ATOM 267 CD ARG A 21 0.834 -2.143 9.282 1.00 0.00 C ATOM 268 NE ARG A 21 0.667 -3.560 8.954 1.00 0.00 N ATOM 269 CZ ARG A 21 -0.096 -4.387 9.670 1.00 0.00 C ATOM 270 NH1 ARG A 21 -0.642 -3.962 10.802 1.00 0.00 N ATOM 271 NH2 ARG A 21 -0.296 -5.640 9.274 1.00 0.00 N ATOM 0 H ARG A 21 2.679 0.956 6.890 1.00 0.00 H new ATOM 0 HA ARG A 21 3.966 1.079 9.497 1.00 0.00 H new ATOM 0 HB2 ARG A 21 2.149 -0.044 10.167 1.00 0.00 H new ATOM 0 HB3 ARG A 21 1.455 0.477 8.645 1.00 0.00 H new ATOM 0 HG2 ARG A 21 2.031 -1.595 7.593 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.955 -2.107 8.991 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.868 -2.030 10.366 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -0.038 -1.591 8.931 1.00 0.00 H new ATOM 0 HE ARG A 21 1.157 -3.932 8.140 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -0.477 -3.007 11.121 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -1.226 -4.590 11.354 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.136 -5.978 8.414 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -0.882 -6.263 9.830 1.00 0.00 H new ATOM 285 N ILE A 22 4.913 -0.875 7.147 1.00 0.00 N ATOM 286 CA ILE A 22 5.945 -1.831 6.750 1.00 0.00 C ATOM 287 C ILE A 22 7.139 -1.104 6.129 1.00 0.00 C ATOM 288 O ILE A 22 8.245 -1.100 6.675 1.00 0.00 O ATOM 289 CB ILE A 22 5.414 -2.864 5.742 1.00 0.00 C ATOM 290 CG1 ILE A 22 4.155 -3.534 6.285 1.00 0.00 C ATOM 291 CG2 ILE A 22 6.481 -3.906 5.445 1.00 0.00 C ATOM 292 CD1 ILE A 22 4.365 -4.327 7.555 1.00 0.00 C ATOM 0 H ILE A 22 4.417 -0.444 6.366 1.00 0.00 H new ATOM 0 HA ILE A 22 6.255 -2.355 7.654 1.00 0.00 H new ATOM 0 HB ILE A 22 5.162 -2.350 4.815 1.00 0.00 H new ATOM 0 HG12 ILE A 22 3.402 -2.768 6.470 1.00 0.00 H new ATOM 0 HG13 ILE A 22 3.753 -4.198 5.520 1.00 0.00 H new ATOM 0 HG21 ILE A 22 6.092 -4.631 4.730 1.00 0.00 H new ATOM 0 HG22 ILE A 22 7.360 -3.417 5.025 1.00 0.00 H new ATOM 0 HG23 ILE A 22 6.757 -4.417 6.367 1.00 0.00 H new ATOM 0 HD11 ILE A 22 3.419 -4.768 7.869 1.00 0.00 H new ATOM 0 HD12 ILE A 22 5.092 -5.119 7.374 1.00 0.00 H new ATOM 0 HD13 ILE A 22 4.736 -3.667 8.339 1.00 0.00 H new ATOM 304 N VAL A 23 6.895 -0.494 4.976 1.00 0.00 N ATOM 305 CA VAL A 23 7.881 0.304 4.274 1.00 0.00 C ATOM 306 C VAL A 23 8.096 1.645 4.967 1.00 0.00 C ATOM 307 O VAL A 23 7.247 2.537 4.895 1.00 0.00 O ATOM 308 CB VAL A 23 7.405 0.557 2.844 1.00 0.00 C ATOM 309 CG1 VAL A 23 8.476 1.280 2.057 1.00 0.00 C ATOM 310 CG2 VAL A 23 7.020 -0.748 2.171 1.00 0.00 C ATOM 0 H VAL A 23 5.994 -0.543 4.500 1.00 0.00 H new ATOM 0 HA VAL A 23 8.823 -0.244 4.271 1.00 0.00 H new ATOM 0 HB VAL A 23 6.519 1.191 2.876 1.00 0.00 H new ATOM 0 HG11 VAL A 23 8.125 1.454 1.040 1.00 0.00 H new ATOM 0 HG12 VAL A 23 8.696 2.235 2.534 1.00 0.00 H new ATOM 0 HG13 VAL A 23 9.380 0.672 2.029 1.00 0.00 H new ATOM 0 HG21 VAL A 23 6.684 -0.547 1.154 1.00 0.00 H new ATOM 0 HG22 VAL A 23 7.884 -1.412 2.143 1.00 0.00 H new ATOM 0 HG23 VAL A 23 6.215 -1.223 2.732 1.00 0.00 H new ATOM 320 N LYS A 24 9.237 1.792 5.618 1.00 0.00 N ATOM 321 CA LYS A 24 9.516 2.991 6.384 1.00 0.00 C ATOM 322 C LYS A 24 10.696 3.767 5.806 1.00 0.00 C ATOM 323 O LYS A 24 10.593 4.961 5.533 1.00 0.00 O ATOM 324 CB LYS A 24 9.795 2.613 7.833 1.00 0.00 C ATOM 325 CG LYS A 24 9.561 3.739 8.789 1.00 0.00 C ATOM 326 CD LYS A 24 8.087 3.972 8.944 1.00 0.00 C ATOM 327 CE LYS A 24 7.795 4.771 10.184 1.00 0.00 C ATOM 328 NZ LYS A 24 6.334 4.881 10.451 1.00 0.00 N ATOM 0 H LYS A 24 9.983 1.097 5.631 1.00 0.00 H new ATOM 0 HA LYS A 24 8.641 3.640 6.333 1.00 0.00 H new ATOM 0 HB2 LYS A 24 9.161 1.771 8.111 1.00 0.00 H new ATOM 0 HB3 LYS A 24 10.828 2.277 7.922 1.00 0.00 H new ATOM 0 HG2 LYS A 24 10.006 3.506 9.756 1.00 0.00 H new ATOM 0 HG3 LYS A 24 10.046 4.645 8.425 1.00 0.00 H new ATOM 0 HD2 LYS A 24 7.705 4.498 8.070 1.00 0.00 H new ATOM 0 HD3 LYS A 24 7.567 3.015 8.993 1.00 0.00 H new ATOM 0 HE2 LYS A 24 8.285 4.304 11.039 1.00 0.00 H new ATOM 0 HE3 LYS A 24 8.220 5.769 10.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 6.180 5.440 11.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 5.869 5.350 9.648 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 5.932 3.930 10.577 1.00 0.00 H new ATOM 342 N ASN A 25 11.815 3.084 5.619 1.00 0.00 N ATOM 343 CA ASN A 25 13.031 3.732 5.123 1.00 0.00 C ATOM 344 C ASN A 25 13.092 3.734 3.598 1.00 0.00 C ATOM 345 O ASN A 25 14.121 4.076 3.022 1.00 0.00 O ATOM 346 CB ASN A 25 14.284 3.049 5.691 1.00 0.00 C ATOM 347 CG ASN A 25 14.375 1.570 5.345 1.00 0.00 C ATOM 348 OD1 ASN A 25 13.870 1.119 4.317 1.00 0.00 O ATOM 349 ND2 ASN A 25 15.023 0.803 6.206 1.00 0.00 N ATOM 0 H ASN A 25 11.912 2.085 5.801 1.00 0.00 H new ATOM 0 HA ASN A 25 13.001 4.767 5.463 1.00 0.00 H new ATOM 0 HB2 ASN A 25 15.170 3.558 5.312 1.00 0.00 H new ATOM 0 HB3 ASN A 25 14.291 3.162 6.775 1.00 0.00 H new ATOM 0 HD21 ASN A 25 15.117 -0.197 6.028 1.00 0.00 H new ATOM 0 HD22 ASN A 25 15.429 1.212 7.048 1.00 0.00 H new ATOM 356 N HIS A 26 11.991 3.315 2.968 1.00 0.00 N ATOM 357 CA HIS A 26 11.829 3.271 1.501 1.00 0.00 C ATOM 358 C HIS A 26 12.789 2.296 0.814 1.00 0.00 C ATOM 359 O HIS A 26 12.612 1.980 -0.360 1.00 0.00 O ATOM 360 CB HIS A 26 11.931 4.672 0.846 1.00 0.00 C ATOM 361 CG HIS A 26 13.310 5.202 0.591 1.00 0.00 C ATOM 362 ND1 HIS A 26 13.731 6.388 1.116 1.00 0.00 N ATOM 363 CD2 HIS A 26 14.348 4.727 -0.146 1.00 0.00 C ATOM 364 CE1 HIS A 26 14.970 6.625 0.732 1.00 0.00 C ATOM 365 NE2 HIS A 26 15.364 5.636 -0.038 1.00 0.00 N ATOM 0 H HIS A 26 11.165 2.988 3.470 1.00 0.00 H new ATOM 0 HA HIS A 26 10.817 2.897 1.347 1.00 0.00 H new ATOM 0 HB2 HIS A 26 11.398 4.642 -0.104 1.00 0.00 H new ATOM 0 HB3 HIS A 26 11.406 5.384 1.483 1.00 0.00 H new ATOM 0 HD2 HIS A 26 14.367 3.806 -0.710 1.00 0.00 H new ATOM 0 HE1 HIS A 26 15.561 7.487 1.004 1.00 0.00 H new ATOM 0 HE2 HIS A 26 16.279 5.559 -0.483 1.00 0.00 H new ATOM 374 N ASN A 27 13.783 1.811 1.533 1.00 0.00 N ATOM 375 CA ASN A 27 14.813 0.960 0.950 1.00 0.00 C ATOM 376 C ASN A 27 14.358 -0.490 0.926 1.00 0.00 C ATOM 377 O ASN A 27 15.150 -1.424 1.062 1.00 0.00 O ATOM 378 CB ASN A 27 16.118 1.123 1.719 1.00 0.00 C ATOM 379 CG ASN A 27 16.989 2.206 1.144 1.00 0.00 C ATOM 380 OD1 ASN A 27 17.818 1.946 0.273 1.00 0.00 O ATOM 381 ND2 ASN A 27 16.812 3.425 1.601 1.00 0.00 N ATOM 0 H ASN A 27 13.903 1.991 2.530 1.00 0.00 H new ATOM 0 HA ASN A 27 14.986 1.266 -0.082 1.00 0.00 H new ATOM 0 HB2 ASN A 27 15.896 1.353 2.761 1.00 0.00 H new ATOM 0 HB3 ASN A 27 16.663 0.179 1.710 1.00 0.00 H new ATOM 0 HD21 ASN A 27 17.372 4.194 1.233 1.00 0.00 H new ATOM 0 HD22 ASN A 27 16.115 3.602 2.324 1.00 0.00 H new ATOM 388 N GLU A 28 13.063 -0.647 0.740 1.00 0.00 N ATOM 389 CA GLU A 28 12.430 -1.945 0.649 1.00 0.00 C ATOM 390 C GLU A 28 12.369 -2.407 -0.801 1.00 0.00 C ATOM 391 O GLU A 28 12.830 -1.715 -1.711 1.00 0.00 O ATOM 392 CB GLU A 28 11.010 -1.868 1.205 1.00 0.00 C ATOM 393 CG GLU A 28 10.931 -1.435 2.657 1.00 0.00 C ATOM 394 CD GLU A 28 11.676 -2.360 3.596 1.00 0.00 C ATOM 395 OE1 GLU A 28 11.642 -3.594 3.388 1.00 0.00 O ATOM 396 OE2 GLU A 28 12.293 -1.859 4.551 1.00 0.00 O ATOM 0 H GLU A 28 12.413 0.134 0.647 1.00 0.00 H new ATOM 0 HA GLU A 28 13.018 -2.656 1.229 1.00 0.00 H new ATOM 0 HB2 GLU A 28 10.432 -1.171 0.598 1.00 0.00 H new ATOM 0 HB3 GLU A 28 10.539 -2.846 1.103 1.00 0.00 H new ATOM 0 HG2 GLU A 28 11.337 -0.428 2.752 1.00 0.00 H new ATOM 0 HG3 GLU A 28 9.885 -1.387 2.959 1.00 0.00 H new ATOM 403 N ASN A 29 11.795 -3.579 -0.995 1.00 0.00 N ATOM 404 CA ASN A 29 11.535 -4.115 -2.318 1.00 0.00 C ATOM 405 C ASN A 29 10.076 -4.522 -2.387 1.00 0.00 C ATOM 406 O ASN A 29 9.674 -5.450 -1.689 1.00 0.00 O ATOM 407 CB ASN A 29 12.426 -5.329 -2.607 1.00 0.00 C ATOM 408 CG ASN A 29 13.898 -4.975 -2.697 1.00 0.00 C ATOM 409 OD1 ASN A 29 14.398 -4.629 -3.766 1.00 0.00 O ATOM 410 ND2 ASN A 29 14.606 -5.071 -1.580 1.00 0.00 N ATOM 0 H ASN A 29 11.494 -4.190 -0.235 1.00 0.00 H new ATOM 0 HA ASN A 29 11.758 -3.353 -3.065 1.00 0.00 H new ATOM 0 HB2 ASN A 29 12.284 -6.072 -1.822 1.00 0.00 H new ATOM 0 HB3 ASN A 29 12.111 -5.790 -3.543 1.00 0.00 H new ATOM 0 HD21 ASN A 29 15.603 -4.854 -1.588 1.00 0.00 H new ATOM 0 HD22 ASN A 29 14.154 -5.362 -0.713 1.00 0.00 H new ATOM 417 N TRP A 30 9.299 -3.825 -3.222 1.00 0.00 N ATOM 418 CA TRP A 30 7.837 -3.980 -3.287 1.00 0.00 C ATOM 419 C TRP A 30 7.370 -5.420 -3.113 1.00 0.00 C ATOM 420 O TRP A 30 6.520 -5.703 -2.275 1.00 0.00 O ATOM 421 CB TRP A 30 7.307 -3.420 -4.600 1.00 0.00 C ATOM 422 CG TRP A 30 5.963 -3.928 -4.935 1.00 0.00 C ATOM 423 CD1 TRP A 30 5.655 -4.655 -6.013 1.00 0.00 C ATOM 424 CD2 TRP A 30 4.769 -3.783 -4.175 1.00 0.00 C ATOM 425 NE1 TRP A 30 4.317 -4.959 -6.019 1.00 0.00 N ATOM 426 CE2 TRP A 30 3.747 -4.432 -4.889 1.00 0.00 C ATOM 427 CE3 TRP A 30 4.461 -3.157 -2.968 1.00 0.00 C ATOM 428 CZ2 TRP A 30 2.436 -4.475 -4.435 1.00 0.00 C ATOM 429 CZ3 TRP A 30 3.167 -3.200 -2.518 1.00 0.00 C ATOM 430 CH2 TRP A 30 2.162 -3.852 -3.250 1.00 0.00 C ATOM 0 H TRP A 30 9.665 -3.133 -3.876 1.00 0.00 H new ATOM 0 HA TRP A 30 7.432 -3.416 -2.446 1.00 0.00 H new ATOM 0 HB2 TRP A 30 7.275 -2.332 -4.540 1.00 0.00 H new ATOM 0 HB3 TRP A 30 7.998 -3.674 -5.404 1.00 0.00 H new ATOM 0 HD1 TRP A 30 6.360 -4.960 -6.772 1.00 0.00 H new ATOM 0 HE1 TRP A 30 3.829 -5.488 -6.742 1.00 0.00 H new ATOM 0 HE3 TRP A 30 5.226 -2.649 -2.400 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 1.664 -4.980 -4.996 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 2.916 -2.723 -1.582 1.00 0.00 H new ATOM 0 HH2 TRP A 30 1.152 -3.861 -2.869 1.00 0.00 H new ATOM 441 N LEU A 31 7.926 -6.318 -3.888 1.00 0.00 N ATOM 442 CA LEU A 31 7.505 -7.695 -3.875 1.00 0.00 C ATOM 443 C LEU A 31 7.715 -8.307 -2.501 1.00 0.00 C ATOM 444 O LEU A 31 6.807 -8.902 -1.930 1.00 0.00 O ATOM 445 CB LEU A 31 8.278 -8.448 -4.930 1.00 0.00 C ATOM 446 CG LEU A 31 7.967 -8.036 -6.367 1.00 0.00 C ATOM 447 CD1 LEU A 31 6.472 -8.109 -6.641 1.00 0.00 C ATOM 448 CD2 LEU A 31 8.511 -6.653 -6.715 1.00 0.00 C ATOM 0 H LEU A 31 8.681 -6.115 -4.543 1.00 0.00 H new ATOM 0 HA LEU A 31 6.440 -7.756 -4.097 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.344 -8.308 -4.749 1.00 0.00 H new ATOM 0 HB3 LEU A 31 8.073 -9.513 -4.820 1.00 0.00 H new ATOM 0 HG LEU A 31 8.479 -8.749 -7.013 1.00 0.00 H new ATOM 0 HD11 LEU A 31 6.276 -7.811 -7.671 1.00 0.00 H new ATOM 0 HD12 LEU A 31 6.123 -9.130 -6.486 1.00 0.00 H new ATOM 0 HD13 LEU A 31 5.945 -7.438 -5.963 1.00 0.00 H new ATOM 0 HD21 LEU A 31 8.260 -6.413 -7.748 1.00 0.00 H new ATOM 0 HD22 LEU A 31 8.068 -5.910 -6.052 1.00 0.00 H new ATOM 0 HD23 LEU A 31 9.594 -6.647 -6.594 1.00 0.00 H new ATOM 460 N SER A 32 8.913 -8.134 -1.980 1.00 0.00 N ATOM 461 CA SER A 32 9.259 -8.586 -0.640 1.00 0.00 C ATOM 462 C SER A 32 8.394 -7.923 0.445 1.00 0.00 C ATOM 463 O SER A 32 7.999 -8.583 1.404 1.00 0.00 O ATOM 464 CB SER A 32 10.727 -8.314 -0.385 1.00 0.00 C ATOM 465 OG SER A 32 11.477 -8.494 -1.583 1.00 0.00 O ATOM 0 H SER A 32 9.679 -7.675 -2.473 1.00 0.00 H new ATOM 0 HA SER A 32 9.062 -9.657 -0.586 1.00 0.00 H new ATOM 0 HB2 SER A 32 10.857 -7.297 -0.016 1.00 0.00 H new ATOM 0 HB3 SER A 32 11.099 -8.984 0.390 1.00 0.00 H new ATOM 0 HG SER A 32 12.424 -8.314 -1.406 1.00 0.00 H new ATOM 471 N VAL A 33 8.089 -6.630 0.312 1.00 0.00 N ATOM 472 CA VAL A 33 7.204 -5.979 1.270 1.00 0.00 C ATOM 473 C VAL A 33 5.771 -6.456 1.091 1.00 0.00 C ATOM 474 O VAL A 33 4.965 -6.356 2.004 1.00 0.00 O ATOM 475 CB VAL A 33 7.269 -4.433 1.218 1.00 0.00 C ATOM 476 CG1 VAL A 33 8.216 -3.928 2.287 1.00 0.00 C ATOM 477 CG2 VAL A 33 7.721 -3.937 -0.122 1.00 0.00 C ATOM 0 H VAL A 33 8.435 -6.027 -0.434 1.00 0.00 H new ATOM 0 HA VAL A 33 7.562 -6.270 2.258 1.00 0.00 H new ATOM 0 HB VAL A 33 6.263 -4.053 1.394 1.00 0.00 H new ATOM 0 HG11 VAL A 33 8.261 -2.840 2.249 1.00 0.00 H new ATOM 0 HG12 VAL A 33 7.859 -4.242 3.268 1.00 0.00 H new ATOM 0 HG13 VAL A 33 9.211 -4.338 2.115 1.00 0.00 H new ATOM 0 HG21 VAL A 33 7.753 -2.847 -0.115 1.00 0.00 H new ATOM 0 HG22 VAL A 33 8.715 -4.327 -0.338 1.00 0.00 H new ATOM 0 HG23 VAL A 33 7.024 -4.275 -0.889 1.00 0.00 H new ATOM 487 N SER A 34 5.472 -6.995 -0.081 1.00 0.00 N ATOM 488 CA SER A 34 4.185 -7.626 -0.333 1.00 0.00 C ATOM 489 C SER A 34 4.150 -9.021 0.291 1.00 0.00 C ATOM 490 O SER A 34 3.109 -9.472 0.742 1.00 0.00 O ATOM 491 CB SER A 34 3.939 -7.715 -1.837 1.00 0.00 C ATOM 492 OG SER A 34 3.985 -6.431 -2.430 1.00 0.00 O ATOM 0 H SER A 34 6.108 -7.008 -0.878 1.00 0.00 H new ATOM 0 HA SER A 34 3.399 -7.023 0.120 1.00 0.00 H new ATOM 0 HB2 SER A 34 4.689 -8.359 -2.295 1.00 0.00 H new ATOM 0 HB3 SER A 34 2.968 -8.173 -2.025 1.00 0.00 H new ATOM 0 HG SER A 34 4.916 -6.194 -2.626 1.00 0.00 H new ATOM 498 N ARG A 35 5.299 -9.701 0.305 1.00 0.00 N ATOM 499 CA ARG A 35 5.465 -10.951 1.015 1.00 0.00 C ATOM 500 C ARG A 35 5.057 -10.764 2.455 1.00 0.00 C ATOM 501 O ARG A 35 4.288 -11.523 3.037 1.00 0.00 O ATOM 502 CB ARG A 35 6.925 -11.303 0.989 1.00 0.00 C ATOM 503 CG ARG A 35 7.519 -11.273 -0.366 1.00 0.00 C ATOM 504 CD ARG A 35 6.872 -12.271 -1.287 1.00 0.00 C ATOM 505 NE ARG A 35 7.646 -12.440 -2.513 1.00 0.00 N ATOM 506 CZ ARG A 35 7.234 -13.113 -3.582 1.00 0.00 C ATOM 507 NH1 ARG A 35 6.036 -13.686 -3.602 1.00 0.00 N ATOM 508 NH2 ARG A 35 8.028 -13.212 -4.641 1.00 0.00 N ATOM 0 H ARG A 35 6.139 -9.390 -0.182 1.00 0.00 H new ATOM 0 HA ARG A 35 4.858 -11.730 0.553 1.00 0.00 H new ATOM 0 HB2 ARG A 35 7.469 -10.609 1.630 1.00 0.00 H new ATOM 0 HB3 ARG A 35 7.057 -12.299 1.412 1.00 0.00 H new ATOM 0 HG2 ARG A 35 7.415 -10.272 -0.785 1.00 0.00 H new ATOM 0 HG3 ARG A 35 8.587 -11.481 -0.298 1.00 0.00 H new ATOM 0 HD2 ARG A 35 6.778 -13.231 -0.779 1.00 0.00 H new ATOM 0 HD3 ARG A 35 5.863 -11.941 -1.534 1.00 0.00 H new ATOM 0 HE ARG A 35 8.570 -12.010 -2.552 1.00 0.00 H new ATOM 0 HH11 ARG A 35 5.422 -13.612 -2.791 1.00 0.00 H new ATOM 0 HH12 ARG A 35 5.730 -14.200 -4.428 1.00 0.00 H new ATOM 0 HH21 ARG A 35 8.949 -12.773 -4.631 1.00 0.00 H new ATOM 0 HH22 ARG A 35 7.718 -13.727 -5.465 1.00 0.00 H new ATOM 522 N LYS A 36 5.663 -9.750 3.007 1.00 0.00 N ATOM 523 CA LYS A 36 5.343 -9.244 4.328 1.00 0.00 C ATOM 524 C LYS A 36 3.872 -8.870 4.454 1.00 0.00 C ATOM 525 O LYS A 36 3.106 -9.482 5.200 1.00 0.00 O ATOM 526 CB LYS A 36 6.186 -8.022 4.575 1.00 0.00 C ATOM 527 CG LYS A 36 7.635 -8.314 4.477 1.00 0.00 C ATOM 528 CD LYS A 36 8.013 -9.340 5.500 1.00 0.00 C ATOM 529 CE LYS A 36 9.518 -9.509 5.605 1.00 0.00 C ATOM 530 NZ LYS A 36 9.891 -10.691 6.426 1.00 0.00 N ATOM 0 H LYS A 36 6.413 -9.235 2.546 1.00 0.00 H new ATOM 0 HA LYS A 36 5.547 -10.025 5.060 1.00 0.00 H new ATOM 0 HB2 LYS A 36 5.923 -7.249 3.853 1.00 0.00 H new ATOM 0 HB3 LYS A 36 5.963 -7.623 5.565 1.00 0.00 H new ATOM 0 HG2 LYS A 36 7.876 -8.677 3.478 1.00 0.00 H new ATOM 0 HG3 LYS A 36 8.211 -7.402 4.633 1.00 0.00 H new ATOM 0 HD2 LYS A 36 7.612 -9.049 6.471 1.00 0.00 H new ATOM 0 HD3 LYS A 36 7.558 -10.296 5.241 1.00 0.00 H new ATOM 0 HE2 LYS A 36 9.941 -9.614 4.606 1.00 0.00 H new ATOM 0 HE3 LYS A 36 9.954 -8.611 6.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 10.927 -10.769 6.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 9.509 -10.580 7.387 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 9.498 -11.552 5.994 1.00 0.00 H new ATOM 544 N MET A 37 3.506 -7.847 3.698 1.00 0.00 N ATOM 545 CA MET A 37 2.171 -7.253 3.744 1.00 0.00 C ATOM 546 C MET A 37 1.038 -8.234 3.414 1.00 0.00 C ATOM 547 O MET A 37 -0.089 -8.019 3.846 1.00 0.00 O ATOM 548 CB MET A 37 2.110 -6.042 2.803 1.00 0.00 C ATOM 549 CG MET A 37 2.604 -4.753 3.448 1.00 0.00 C ATOM 550 SD MET A 37 2.237 -3.275 2.476 1.00 0.00 S ATOM 551 CE MET A 37 3.145 -3.599 0.963 1.00 0.00 C ATOM 0 H MET A 37 4.130 -7.398 3.027 1.00 0.00 H new ATOM 0 HA MET A 37 2.009 -6.945 4.777 1.00 0.00 H new ATOM 0 HB2 MET A 37 2.709 -6.249 1.916 1.00 0.00 H new ATOM 0 HB3 MET A 37 1.082 -5.902 2.468 1.00 0.00 H new ATOM 0 HG2 MET A 37 2.150 -4.652 4.434 1.00 0.00 H new ATOM 0 HG3 MET A 37 3.681 -4.821 3.599 1.00 0.00 H new ATOM 0 HE1 MET A 37 3.464 -2.655 0.521 1.00 0.00 H new ATOM 0 HE2 MET A 37 4.020 -4.209 1.187 1.00 0.00 H new ATOM 0 HE3 MET A 37 2.503 -4.130 0.260 1.00 0.00 H new ATOM 561 N GLN A 38 1.311 -9.303 2.670 1.00 0.00 N ATOM 562 CA GLN A 38 0.254 -10.239 2.270 1.00 0.00 C ATOM 563 C GLN A 38 -0.393 -10.898 3.477 1.00 0.00 C ATOM 564 O GLN A 38 -1.544 -11.323 3.426 1.00 0.00 O ATOM 565 CB GLN A 38 0.785 -11.301 1.307 1.00 0.00 C ATOM 566 CG GLN A 38 1.787 -12.269 1.912 1.00 0.00 C ATOM 567 CD GLN A 38 1.149 -13.516 2.491 1.00 0.00 C ATOM 568 OE1 GLN A 38 0.111 -13.980 2.014 1.00 0.00 O ATOM 569 NE2 GLN A 38 1.765 -14.066 3.526 1.00 0.00 N ATOM 0 H GLN A 38 2.243 -9.544 2.333 1.00 0.00 H new ATOM 0 HA GLN A 38 -0.508 -9.657 1.752 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -0.058 -11.871 0.916 1.00 0.00 H new ATOM 0 HB3 GLN A 38 1.252 -10.801 0.459 1.00 0.00 H new ATOM 0 HG2 GLN A 38 2.506 -12.560 1.147 1.00 0.00 H new ATOM 0 HG3 GLN A 38 2.345 -11.758 2.697 1.00 0.00 H new ATOM 0 HE21 GLN A 38 2.622 -13.650 3.890 1.00 0.00 H new ATOM 0 HE22 GLN A 38 1.382 -14.906 3.960 1.00 0.00 H new ATOM 578 N ALA A 39 0.357 -10.970 4.560 1.00 0.00 N ATOM 579 CA ALA A 39 -0.152 -11.506 5.813 1.00 0.00 C ATOM 580 C ALA A 39 -1.099 -10.514 6.490 1.00 0.00 C ATOM 581 O ALA A 39 -1.567 -10.743 7.603 1.00 0.00 O ATOM 582 CB ALA A 39 1.006 -11.857 6.734 1.00 0.00 C ATOM 0 H ALA A 39 1.329 -10.662 4.599 1.00 0.00 H new ATOM 0 HA ALA A 39 -0.719 -12.412 5.598 1.00 0.00 H new ATOM 0 HB1 ALA A 39 0.618 -12.258 7.670 1.00 0.00 H new ATOM 0 HB2 ALA A 39 1.639 -12.604 6.254 1.00 0.00 H new ATOM 0 HB3 ALA A 39 1.593 -10.961 6.938 1.00 0.00 H new ATOM 588 N SER A 40 -1.378 -9.411 5.805 1.00 0.00 N ATOM 589 CA SER A 40 -2.274 -8.397 6.310 1.00 0.00 C ATOM 590 C SER A 40 -3.473 -8.242 5.377 1.00 0.00 C ATOM 591 O SER A 40 -3.337 -7.990 4.169 1.00 0.00 O ATOM 592 CB SER A 40 -1.545 -7.065 6.441 1.00 0.00 C ATOM 593 OG SER A 40 -0.263 -7.240 7.022 1.00 0.00 O ATOM 0 H SER A 40 -0.987 -9.202 4.887 1.00 0.00 H new ATOM 0 HA SER A 40 -2.627 -8.705 7.294 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.443 -6.605 5.458 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.135 -6.383 7.053 1.00 0.00 H new ATOM 0 HG SER A 40 0.384 -6.660 6.568 1.00 0.00 H new ATOM 599 N PRO A 41 -4.665 -8.397 5.954 1.00 0.00 N ATOM 600 CA PRO A 41 -5.932 -8.286 5.240 1.00 0.00 C ATOM 601 C PRO A 41 -6.061 -6.969 4.527 1.00 0.00 C ATOM 602 O PRO A 41 -6.543 -6.912 3.406 1.00 0.00 O ATOM 603 CB PRO A 41 -6.999 -8.399 6.328 1.00 0.00 C ATOM 604 CG PRO A 41 -6.286 -8.321 7.621 1.00 0.00 C ATOM 605 CD PRO A 41 -4.857 -8.701 7.369 1.00 0.00 C ATOM 0 HA PRO A 41 -6.021 -9.054 4.471 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -7.731 -7.596 6.239 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -7.544 -9.339 6.241 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -6.348 -7.314 8.033 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -6.739 -8.993 8.350 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -4.174 -8.130 7.998 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -4.679 -9.755 7.580 1.00 0.00 H new ATOM 613 N GLU A 42 -5.593 -5.920 5.169 1.00 0.00 N ATOM 614 CA GLU A 42 -5.732 -4.585 4.621 1.00 0.00 C ATOM 615 C GLU A 42 -4.967 -4.455 3.310 1.00 0.00 C ATOM 616 O GLU A 42 -5.451 -3.847 2.348 1.00 0.00 O ATOM 617 CB GLU A 42 -5.283 -3.541 5.636 1.00 0.00 C ATOM 618 CG GLU A 42 -5.856 -3.763 7.030 1.00 0.00 C ATOM 619 CD GLU A 42 -7.358 -3.986 7.038 1.00 0.00 C ATOM 620 OE1 GLU A 42 -8.113 -3.045 6.733 1.00 0.00 O ATOM 621 OE2 GLU A 42 -7.790 -5.110 7.367 1.00 0.00 O ATOM 0 H GLU A 42 -5.114 -5.964 6.068 1.00 0.00 H new ATOM 0 HA GLU A 42 -6.785 -4.408 4.404 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -4.195 -3.547 5.694 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -5.578 -2.553 5.284 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -5.366 -4.625 7.483 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -5.621 -2.900 7.653 1.00 0.00 H new ATOM 628 N TYR A 43 -3.793 -5.068 3.271 1.00 0.00 N ATOM 629 CA TYR A 43 -3.004 -5.145 2.053 1.00 0.00 C ATOM 630 C TYR A 43 -3.800 -5.807 0.940 1.00 0.00 C ATOM 631 O TYR A 43 -4.026 -5.220 -0.118 1.00 0.00 O ATOM 632 CB TYR A 43 -1.716 -5.933 2.320 1.00 0.00 C ATOM 633 CG TYR A 43 -1.112 -6.605 1.098 1.00 0.00 C ATOM 634 CD1 TYR A 43 -0.206 -5.936 0.286 1.00 0.00 C ATOM 635 CD2 TYR A 43 -1.442 -7.921 0.768 1.00 0.00 C ATOM 636 CE1 TYR A 43 0.357 -6.556 -0.816 1.00 0.00 C ATOM 637 CE2 TYR A 43 -0.886 -8.543 -0.331 1.00 0.00 C ATOM 638 CZ TYR A 43 0.013 -7.859 -1.119 1.00 0.00 C ATOM 639 OH TYR A 43 0.571 -8.479 -2.215 1.00 0.00 O ATOM 0 H TYR A 43 -3.364 -5.523 4.077 1.00 0.00 H new ATOM 0 HA TYR A 43 -2.748 -4.134 1.737 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -0.976 -5.257 2.748 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -1.923 -6.696 3.071 1.00 0.00 H new ATOM 0 HD1 TYR A 43 0.064 -4.916 0.518 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -2.145 -8.462 1.384 1.00 0.00 H new ATOM 0 HE1 TYR A 43 1.062 -6.023 -1.436 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -1.154 -9.561 -0.572 1.00 0.00 H new ATOM 0 HH TYR A 43 0.224 -9.393 -2.286 1.00 0.00 H new ATOM 649 N GLN A 44 -4.246 -7.023 1.202 1.00 0.00 N ATOM 650 CA GLN A 44 -4.845 -7.844 0.161 1.00 0.00 C ATOM 651 C GLN A 44 -6.268 -7.422 -0.149 1.00 0.00 C ATOM 652 O GLN A 44 -6.786 -7.710 -1.221 1.00 0.00 O ATOM 653 CB GLN A 44 -4.771 -9.314 0.547 1.00 0.00 C ATOM 654 CG GLN A 44 -5.285 -9.631 1.939 1.00 0.00 C ATOM 655 CD GLN A 44 -5.012 -11.062 2.340 1.00 0.00 C ATOM 656 OE1 GLN A 44 -3.961 -11.631 1.783 1.00 0.00 O flip ATOM 657 NE2 GLN A 44 -5.739 -11.650 3.138 1.00 0.00 N flip ATOM 0 H GLN A 44 -4.206 -7.463 2.121 1.00 0.00 H new ATOM 0 HA GLN A 44 -4.273 -7.696 -0.755 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -5.342 -9.895 -0.177 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -3.734 -9.643 0.474 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -4.817 -8.959 2.658 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -6.358 -9.443 1.979 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -6.542 -11.171 3.545 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -5.539 -12.617 3.393 1.00 0.00 H new ATOM 666 N ASP A 45 -6.893 -6.742 0.786 1.00 0.00 N ATOM 667 CA ASP A 45 -8.209 -6.163 0.544 1.00 0.00 C ATOM 668 C ASP A 45 -8.123 -5.064 -0.499 1.00 0.00 C ATOM 669 O ASP A 45 -8.937 -5.008 -1.421 1.00 0.00 O ATOM 670 CB ASP A 45 -8.847 -5.626 1.826 1.00 0.00 C ATOM 671 CG ASP A 45 -9.699 -6.668 2.522 1.00 0.00 C ATOM 672 OD1 ASP A 45 -10.726 -7.088 1.941 1.00 0.00 O ATOM 673 OD2 ASP A 45 -9.364 -7.069 3.654 1.00 0.00 O ATOM 0 H ASP A 45 -6.519 -6.573 1.720 1.00 0.00 H new ATOM 0 HA ASP A 45 -8.848 -6.963 0.170 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -8.064 -5.287 2.505 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -9.461 -4.757 1.588 1.00 0.00 H new ATOM 678 N TYR A 46 -7.120 -4.210 -0.372 1.00 0.00 N ATOM 679 CA TYR A 46 -6.904 -3.153 -1.357 1.00 0.00 C ATOM 680 C TYR A 46 -6.493 -3.732 -2.691 1.00 0.00 C ATOM 681 O TYR A 46 -6.895 -3.233 -3.745 1.00 0.00 O ATOM 682 CB TYR A 46 -5.861 -2.144 -0.873 1.00 0.00 C ATOM 683 CG TYR A 46 -5.510 -1.108 -1.919 1.00 0.00 C ATOM 684 CD1 TYR A 46 -6.367 -0.053 -2.192 1.00 0.00 C ATOM 685 CD2 TYR A 46 -4.329 -1.199 -2.644 1.00 0.00 C ATOM 686 CE1 TYR A 46 -6.056 0.888 -3.153 1.00 0.00 C ATOM 687 CE2 TYR A 46 -4.009 -0.261 -3.605 1.00 0.00 C ATOM 688 CZ TYR A 46 -4.877 0.778 -3.859 1.00 0.00 C ATOM 689 OH TYR A 46 -4.564 1.712 -4.819 1.00 0.00 O ATOM 0 H TYR A 46 -6.447 -4.224 0.394 1.00 0.00 H new ATOM 0 HA TYR A 46 -7.851 -2.628 -1.484 1.00 0.00 H new ATOM 0 HB2 TYR A 46 -6.237 -1.640 0.017 1.00 0.00 H new ATOM 0 HB3 TYR A 46 -4.957 -2.677 -0.580 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -7.293 0.034 -1.644 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -3.650 -2.017 -2.453 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -6.733 1.706 -3.351 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -3.083 -0.341 -4.155 1.00 0.00 H new ATOM 0 HH TYR A 46 -3.699 1.490 -5.222 1.00 0.00 H new ATOM 699 N VAL A 47 -5.711 -4.787 -2.653 1.00 0.00 N ATOM 700 CA VAL A 47 -5.263 -5.412 -3.874 1.00 0.00 C ATOM 701 C VAL A 47 -6.403 -6.196 -4.528 1.00 0.00 C ATOM 702 O VAL A 47 -6.423 -6.401 -5.742 1.00 0.00 O ATOM 703 CB VAL A 47 -4.041 -6.325 -3.622 1.00 0.00 C ATOM 704 CG1 VAL A 47 -3.645 -7.090 -4.875 1.00 0.00 C ATOM 705 CG2 VAL A 47 -2.869 -5.508 -3.102 1.00 0.00 C ATOM 0 H VAL A 47 -5.375 -5.227 -1.796 1.00 0.00 H new ATOM 0 HA VAL A 47 -4.951 -4.624 -4.559 1.00 0.00 H new ATOM 0 HB VAL A 47 -4.323 -7.057 -2.866 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -2.783 -7.721 -4.659 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -4.478 -7.713 -5.199 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -3.390 -6.385 -5.666 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -2.016 -6.164 -2.929 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -2.600 -4.749 -3.837 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -3.150 -5.024 -2.167 1.00 0.00 H new ATOM 715 N TYR A 48 -7.363 -6.598 -3.717 1.00 0.00 N ATOM 716 CA TYR A 48 -8.533 -7.297 -4.187 1.00 0.00 C ATOM 717 C TYR A 48 -9.429 -6.348 -4.967 1.00 0.00 C ATOM 718 O TYR A 48 -9.867 -6.648 -6.078 1.00 0.00 O ATOM 719 CB TYR A 48 -9.246 -7.848 -2.964 1.00 0.00 C ATOM 720 CG TYR A 48 -10.672 -8.240 -3.178 1.00 0.00 C ATOM 721 CD1 TYR A 48 -11.006 -9.482 -3.679 1.00 0.00 C ATOM 722 CD2 TYR A 48 -11.677 -7.362 -2.844 1.00 0.00 C ATOM 723 CE1 TYR A 48 -12.328 -9.844 -3.847 1.00 0.00 C ATOM 724 CE2 TYR A 48 -13.004 -7.709 -2.998 1.00 0.00 C ATOM 725 CZ TYR A 48 -13.326 -8.955 -3.503 1.00 0.00 C ATOM 726 OH TYR A 48 -14.646 -9.319 -3.654 1.00 0.00 O ATOM 0 H TYR A 48 -7.348 -6.446 -2.709 1.00 0.00 H new ATOM 0 HA TYR A 48 -8.264 -8.110 -4.861 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -8.697 -8.719 -2.606 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -9.207 -7.099 -2.173 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -10.224 -10.179 -3.943 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -11.424 -6.387 -2.455 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -12.579 -10.816 -4.245 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -13.784 -7.013 -2.726 1.00 0.00 H new ATOM 0 HH TYR A 48 -15.224 -8.582 -3.366 1.00 0.00 H new ATOM 736 N LEU A 49 -9.697 -5.202 -4.362 1.00 0.00 N ATOM 737 CA LEU A 49 -10.496 -4.162 -5.001 1.00 0.00 C ATOM 738 C LEU A 49 -9.773 -3.613 -6.218 1.00 0.00 C ATOM 739 O LEU A 49 -10.214 -3.778 -7.357 1.00 0.00 O ATOM 740 CB LEU A 49 -10.752 -3.006 -4.039 1.00 0.00 C ATOM 741 CG LEU A 49 -11.251 -3.396 -2.661 1.00 0.00 C ATOM 742 CD1 LEU A 49 -11.339 -2.166 -1.775 1.00 0.00 C ATOM 743 CD2 LEU A 49 -12.600 -4.089 -2.736 1.00 0.00 C ATOM 0 H LEU A 49 -9.372 -4.965 -3.425 1.00 0.00 H new ATOM 0 HA LEU A 49 -11.444 -4.612 -5.297 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -9.827 -2.441 -3.924 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -11.481 -2.334 -4.493 1.00 0.00 H new ATOM 0 HG LEU A 49 -10.540 -4.100 -2.229 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -11.698 -2.454 -0.787 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -10.352 -1.712 -1.684 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -12.030 -1.448 -2.217 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -12.929 -4.355 -1.731 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -13.329 -3.418 -3.190 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -12.512 -4.992 -3.340 1.00 0.00 H new ATOM 755 N GLU A 50 -8.649 -2.964 -5.961 1.00 0.00 N ATOM 756 CA GLU A 50 -7.902 -2.286 -7.014 1.00 0.00 C ATOM 757 C GLU A 50 -6.970 -3.238 -7.751 1.00 0.00 C ATOM 758 O GLU A 50 -7.213 -3.582 -8.909 1.00 0.00 O ATOM 759 CB GLU A 50 -7.110 -1.111 -6.442 1.00 0.00 C ATOM 760 CG GLU A 50 -7.989 0.031 -5.970 1.00 0.00 C ATOM 761 CD GLU A 50 -8.798 0.637 -7.099 1.00 0.00 C ATOM 762 OE1 GLU A 50 -8.210 1.353 -7.940 1.00 0.00 O ATOM 763 OE2 GLU A 50 -10.020 0.383 -7.169 1.00 0.00 O ATOM 0 H GLU A 50 -8.232 -2.891 -5.033 1.00 0.00 H new ATOM 0 HA GLU A 50 -8.628 -1.908 -7.734 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -6.503 -1.463 -5.607 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -6.422 -0.741 -7.202 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -8.665 -0.330 -5.194 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -7.367 0.803 -5.517 1.00 0.00 H new ATOM 770 N GLY A 51 -5.904 -3.658 -7.089 1.00 0.00 N ATOM 771 CA GLY A 51 -4.966 -4.567 -7.715 1.00 0.00 C ATOM 772 C GLY A 51 -3.547 -4.370 -7.230 1.00 0.00 C ATOM 773 O GLY A 51 -3.232 -3.357 -6.599 1.00 0.00 O ATOM 0 H GLY A 51 -5.671 -3.388 -6.133 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -5.274 -5.594 -7.516 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -4.998 -4.428 -8.796 1.00 0.00 H new ATOM 777 N THR A 52 -2.690 -5.336 -7.532 1.00 0.00 N ATOM 778 CA THR A 52 -1.307 -5.319 -7.083 1.00 0.00 C ATOM 779 C THR A 52 -0.497 -4.224 -7.775 1.00 0.00 C ATOM 780 O THR A 52 0.408 -3.645 -7.178 1.00 0.00 O ATOM 781 CB THR A 52 -0.641 -6.676 -7.352 1.00 0.00 C ATOM 782 OG1 THR A 52 -1.649 -7.685 -7.507 1.00 0.00 O ATOM 783 CG2 THR A 52 0.288 -7.055 -6.209 1.00 0.00 C ATOM 0 H THR A 52 -2.935 -6.151 -8.094 1.00 0.00 H new ATOM 0 HA THR A 52 -1.322 -5.115 -6.012 1.00 0.00 H new ATOM 0 HB THR A 52 -0.054 -6.599 -8.267 1.00 0.00 H new ATOM 0 HG1 THR A 52 -1.222 -8.550 -7.680 1.00 0.00 H new ATOM 0 HG21 THR A 52 0.749 -8.020 -6.420 1.00 0.00 H new ATOM 0 HG22 THR A 52 1.064 -6.297 -6.104 1.00 0.00 H new ATOM 0 HG23 THR A 52 -0.283 -7.121 -5.283 1.00 0.00 H new ATOM 791 N GLN A 53 -0.828 -3.933 -9.030 1.00 0.00 N ATOM 792 CA GLN A 53 -0.077 -2.958 -9.802 1.00 0.00 C ATOM 793 C GLN A 53 -0.282 -1.560 -9.239 1.00 0.00 C ATOM 794 O GLN A 53 0.669 -0.796 -9.085 1.00 0.00 O ATOM 795 CB GLN A 53 -0.501 -2.998 -11.266 1.00 0.00 C ATOM 796 CG GLN A 53 -0.388 -4.365 -11.901 1.00 0.00 C ATOM 797 CD GLN A 53 -0.601 -4.337 -13.404 1.00 0.00 C ATOM 798 OE1 GLN A 53 -1.381 -3.376 -13.883 1.00 0.00 O flip ATOM 799 NE2 GLN A 53 -0.060 -5.168 -14.130 1.00 0.00 N flip ATOM 0 H GLN A 53 -1.609 -4.359 -9.529 1.00 0.00 H new ATOM 0 HA GLN A 53 0.981 -3.210 -9.735 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -1.533 -2.656 -11.344 1.00 0.00 H new ATOM 0 HB3 GLN A 53 0.111 -2.295 -11.830 1.00 0.00 H new ATOM 0 HG2 GLN A 53 0.597 -4.780 -11.686 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -1.121 -5.033 -11.448 1.00 0.00 H new ATOM 0 HE21 GLN A 53 0.533 -5.892 -13.723 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -0.204 -5.134 -15.139 1.00 0.00 H new ATOM 808 N LYS A 54 -1.529 -1.239 -8.927 1.00 0.00 N ATOM 809 CA LYS A 54 -1.864 0.045 -8.330 1.00 0.00 C ATOM 810 C LYS A 54 -1.269 0.163 -6.942 1.00 0.00 C ATOM 811 O LYS A 54 -0.784 1.220 -6.544 1.00 0.00 O ATOM 812 CB LYS A 54 -3.348 0.219 -8.280 1.00 0.00 C ATOM 813 CG LYS A 54 -3.972 0.191 -9.637 1.00 0.00 C ATOM 814 CD LYS A 54 -5.377 0.726 -9.589 1.00 0.00 C ATOM 815 CE LYS A 54 -6.273 0.047 -10.609 1.00 0.00 C ATOM 816 NZ LYS A 54 -7.665 0.570 -10.568 1.00 0.00 N ATOM 0 H LYS A 54 -2.329 -1.854 -9.078 1.00 0.00 H new ATOM 0 HA LYS A 54 -1.440 0.835 -8.949 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -3.783 -0.570 -7.667 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -3.584 1.166 -7.794 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -3.375 0.785 -10.329 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -3.980 -0.830 -10.018 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -5.788 0.580 -8.590 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -5.364 1.800 -9.774 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -5.861 0.193 -11.607 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -6.284 -1.027 -10.423 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -8.332 -0.202 -10.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -7.862 0.960 -9.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -7.776 1.319 -11.281 1.00 0.00 H new ATOM 830 N ALA A 55 -1.304 -0.943 -6.217 1.00 0.00 N ATOM 831 CA ALA A 55 -0.694 -1.027 -4.897 1.00 0.00 C ATOM 832 C ALA A 55 0.813 -0.821 -4.988 1.00 0.00 C ATOM 833 O ALA A 55 1.406 -0.191 -4.116 1.00 0.00 O ATOM 834 CB ALA A 55 -1.013 -2.374 -4.269 1.00 0.00 C ATOM 0 H ALA A 55 -1.754 -1.806 -6.524 1.00 0.00 H new ATOM 0 HA ALA A 55 -1.104 -0.237 -4.267 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -0.555 -2.433 -3.282 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -2.093 -2.485 -4.175 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -0.620 -3.172 -4.899 1.00 0.00 H new ATOM 840 N LYS A 56 1.436 -1.353 -6.041 1.00 0.00 N ATOM 841 CA LYS A 56 2.839 -1.120 -6.284 1.00 0.00 C ATOM 842 C LYS A 56 3.107 0.368 -6.482 1.00 0.00 C ATOM 843 O LYS A 56 3.946 0.942 -5.806 1.00 0.00 O ATOM 844 CB LYS A 56 3.304 -1.921 -7.498 1.00 0.00 C ATOM 845 CG LYS A 56 4.799 -1.944 -7.628 1.00 0.00 C ATOM 846 CD LYS A 56 5.240 -2.851 -8.759 1.00 0.00 C ATOM 847 CE LYS A 56 6.753 -2.984 -8.820 1.00 0.00 C ATOM 848 NZ LYS A 56 7.196 -3.790 -9.991 1.00 0.00 N ATOM 0 H LYS A 56 0.980 -1.947 -6.733 1.00 0.00 H new ATOM 0 HA LYS A 56 3.405 -1.453 -5.414 1.00 0.00 H new ATOM 0 HB2 LYS A 56 2.933 -2.943 -7.420 1.00 0.00 H new ATOM 0 HB3 LYS A 56 2.870 -1.492 -8.401 1.00 0.00 H new ATOM 0 HG2 LYS A 56 5.166 -0.933 -7.806 1.00 0.00 H new ATOM 0 HG3 LYS A 56 5.242 -2.284 -6.692 1.00 0.00 H new ATOM 0 HD2 LYS A 56 4.794 -3.837 -8.629 1.00 0.00 H new ATOM 0 HD3 LYS A 56 4.872 -2.456 -9.706 1.00 0.00 H new ATOM 0 HE2 LYS A 56 7.202 -1.992 -8.872 1.00 0.00 H new ATOM 0 HE3 LYS A 56 7.113 -3.449 -7.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 8.234 -3.856 -9.995 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 6.789 -4.745 -9.929 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 6.875 -3.333 -10.868 1.00 0.00 H new ATOM 862 N LYS A 57 2.381 0.993 -7.399 1.00 0.00 N ATOM 863 CA LYS A 57 2.479 2.408 -7.634 1.00 0.00 C ATOM 864 C LYS A 57 2.213 3.223 -6.362 1.00 0.00 C ATOM 865 O LYS A 57 2.812 4.278 -6.154 1.00 0.00 O ATOM 866 CB LYS A 57 1.469 2.719 -8.703 1.00 0.00 C ATOM 867 CG LYS A 57 1.721 1.928 -9.947 1.00 0.00 C ATOM 868 CD LYS A 57 0.729 2.268 -10.999 1.00 0.00 C ATOM 869 CE LYS A 57 0.996 3.647 -11.529 1.00 0.00 C ATOM 870 NZ LYS A 57 0.399 3.863 -12.873 1.00 0.00 N ATOM 0 H LYS A 57 1.706 0.520 -7.999 1.00 0.00 H new ATOM 0 HA LYS A 57 3.488 2.680 -7.945 1.00 0.00 H new ATOM 0 HB2 LYS A 57 0.467 2.504 -8.331 1.00 0.00 H new ATOM 0 HB3 LYS A 57 1.501 3.783 -8.936 1.00 0.00 H new ATOM 0 HG2 LYS A 57 2.728 2.128 -10.313 1.00 0.00 H new ATOM 0 HG3 LYS A 57 1.669 0.863 -9.723 1.00 0.00 H new ATOM 0 HD2 LYS A 57 0.782 1.541 -11.810 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -0.280 2.216 -10.590 1.00 0.00 H new ATOM 0 HE2 LYS A 57 0.595 4.384 -10.834 1.00 0.00 H new ATOM 0 HE3 LYS A 57 2.072 3.811 -11.582 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 0.611 4.829 -13.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 0.800 3.178 -13.545 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -0.632 3.734 -12.820 1.00 0.00 H new ATOM 884 N LEU A 58 1.304 2.725 -5.532 1.00 0.00 N ATOM 885 CA LEU A 58 1.006 3.323 -4.230 1.00 0.00 C ATOM 886 C LEU A 58 2.215 3.149 -3.293 1.00 0.00 C ATOM 887 O LEU A 58 2.595 4.066 -2.563 1.00 0.00 O ATOM 888 CB LEU A 58 -0.263 2.649 -3.662 1.00 0.00 C ATOM 889 CG LEU A 58 -0.869 3.234 -2.389 1.00 0.00 C ATOM 890 CD1 LEU A 58 -0.722 4.747 -2.334 1.00 0.00 C ATOM 891 CD2 LEU A 58 -2.345 2.882 -2.321 1.00 0.00 C ATOM 0 H LEU A 58 0.750 1.894 -5.740 1.00 0.00 H new ATOM 0 HA LEU A 58 0.819 4.392 -4.327 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -1.029 2.669 -4.437 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -0.029 1.602 -3.471 1.00 0.00 H new ATOM 0 HG LEU A 58 -0.331 2.807 -1.542 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -1.166 5.122 -1.412 1.00 0.00 H new ATOM 0 HD12 LEU A 58 0.335 5.011 -2.361 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -1.229 5.193 -3.189 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -2.777 3.300 -1.412 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -2.858 3.295 -3.190 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -2.461 1.798 -2.313 1.00 0.00 H new ATOM 903 N PHE A 59 2.818 1.965 -3.328 1.00 0.00 N ATOM 904 CA PHE A 59 4.094 1.712 -2.654 1.00 0.00 C ATOM 905 C PHE A 59 5.155 2.711 -3.121 1.00 0.00 C ATOM 906 O PHE A 59 5.777 3.389 -2.306 1.00 0.00 O ATOM 907 CB PHE A 59 4.556 0.264 -2.921 1.00 0.00 C ATOM 908 CG PHE A 59 6.005 -0.009 -2.603 1.00 0.00 C ATOM 909 CD1 PHE A 59 6.431 -0.065 -1.289 1.00 0.00 C ATOM 910 CD2 PHE A 59 6.944 -0.218 -3.614 1.00 0.00 C ATOM 911 CE1 PHE A 59 7.756 -0.318 -0.984 1.00 0.00 C ATOM 912 CE2 PHE A 59 8.268 -0.470 -3.309 1.00 0.00 C ATOM 913 CZ PHE A 59 8.674 -0.518 -1.994 1.00 0.00 C ATOM 0 H PHE A 59 2.441 1.155 -3.821 1.00 0.00 H new ATOM 0 HA PHE A 59 3.955 1.841 -1.581 1.00 0.00 H new ATOM 0 HB2 PHE A 59 3.936 -0.414 -2.334 1.00 0.00 H new ATOM 0 HB3 PHE A 59 4.379 0.029 -3.971 1.00 0.00 H new ATOM 0 HD1 PHE A 59 5.720 0.091 -0.491 1.00 0.00 H new ATOM 0 HD2 PHE A 59 6.632 -0.182 -4.647 1.00 0.00 H new ATOM 0 HE1 PHE A 59 8.073 -0.359 0.048 1.00 0.00 H new ATOM 0 HE2 PHE A 59 8.984 -0.629 -4.102 1.00 0.00 H new ATOM 0 HZ PHE A 59 9.709 -0.712 -1.754 1.00 0.00 H new ATOM 923 N LEU A 60 5.325 2.803 -4.437 1.00 0.00 N ATOM 924 CA LEU A 60 6.292 3.711 -5.057 1.00 0.00 C ATOM 925 C LEU A 60 6.109 5.150 -4.595 1.00 0.00 C ATOM 926 O LEU A 60 7.060 5.806 -4.168 1.00 0.00 O ATOM 927 CB LEU A 60 6.145 3.679 -6.575 1.00 0.00 C ATOM 928 CG LEU A 60 6.957 2.643 -7.327 1.00 0.00 C ATOM 929 CD1 LEU A 60 8.442 2.949 -7.236 1.00 0.00 C ATOM 930 CD2 LEU A 60 6.688 1.236 -6.826 1.00 0.00 C ATOM 0 H LEU A 60 4.794 2.248 -5.109 1.00 0.00 H new ATOM 0 HA LEU A 60 7.281 3.368 -4.754 1.00 0.00 H new ATOM 0 HB2 LEU A 60 5.093 3.519 -6.809 1.00 0.00 H new ATOM 0 HB3 LEU A 60 6.411 4.663 -6.961 1.00 0.00 H new ATOM 0 HG LEU A 60 6.645 2.693 -8.370 1.00 0.00 H new ATOM 0 HD11 LEU A 60 9.004 2.192 -7.783 1.00 0.00 H new ATOM 0 HD12 LEU A 60 8.639 3.930 -7.669 1.00 0.00 H new ATOM 0 HD13 LEU A 60 8.751 2.945 -6.191 1.00 0.00 H new ATOM 0 HD21 LEU A 60 7.291 0.526 -7.393 1.00 0.00 H new ATOM 0 HD22 LEU A 60 6.948 1.170 -5.769 1.00 0.00 H new ATOM 0 HD23 LEU A 60 5.632 0.999 -6.955 1.00 0.00 H new ATOM 942 N GLN A 61 4.892 5.650 -4.725 1.00 0.00 N ATOM 943 CA GLN A 61 4.590 7.028 -4.349 1.00 0.00 C ATOM 944 C GLN A 61 4.888 7.286 -2.869 1.00 0.00 C ATOM 945 O GLN A 61 5.453 8.323 -2.524 1.00 0.00 O ATOM 946 CB GLN A 61 3.144 7.384 -4.708 1.00 0.00 C ATOM 947 CG GLN A 61 2.118 6.631 -3.942 1.00 0.00 C ATOM 948 CD GLN A 61 0.715 7.093 -4.248 1.00 0.00 C ATOM 949 OE1 GLN A 61 0.098 6.487 -5.243 1.00 0.00 O flip ATOM 950 NE2 GLN A 61 0.185 7.992 -3.595 1.00 0.00 N flip ATOM 0 H GLN A 61 4.095 5.126 -5.087 1.00 0.00 H new ATOM 0 HA GLN A 61 5.245 7.684 -4.922 1.00 0.00 H new ATOM 0 HB2 GLN A 61 2.993 8.451 -4.542 1.00 0.00 H new ATOM 0 HB3 GLN A 61 2.991 7.202 -5.772 1.00 0.00 H new ATOM 0 HG2 GLN A 61 2.205 5.569 -4.171 1.00 0.00 H new ATOM 0 HG3 GLN A 61 2.310 6.744 -2.875 1.00 0.00 H new ATOM 0 HE21 GLN A 61 0.695 8.437 -2.832 1.00 0.00 H new ATOM 0 HE22 GLN A 61 -0.764 8.292 -3.817 1.00 0.00 H new ATOM 959 N HIS A 62 4.543 6.336 -2.002 1.00 0.00 N ATOM 960 CA HIS A 62 4.884 6.442 -0.582 1.00 0.00 C ATOM 961 C HIS A 62 6.386 6.414 -0.408 1.00 0.00 C ATOM 962 O HIS A 62 6.926 7.160 0.404 1.00 0.00 O ATOM 963 CB HIS A 62 4.264 5.302 0.228 1.00 0.00 C ATOM 964 CG HIS A 62 4.429 5.483 1.688 1.00 0.00 C ATOM 965 ND1 HIS A 62 5.197 4.651 2.455 1.00 0.00 N ATOM 966 CD2 HIS A 62 3.914 6.412 2.523 1.00 0.00 C ATOM 967 CE1 HIS A 62 5.149 5.056 3.701 1.00 0.00 C ATOM 968 NE2 HIS A 62 4.379 6.122 3.773 1.00 0.00 N ATOM 0 H HIS A 62 4.032 5.490 -2.253 1.00 0.00 H new ATOM 0 HA HIS A 62 4.483 7.387 -0.215 1.00 0.00 H new ATOM 0 HB2 HIS A 62 3.202 5.230 -0.007 1.00 0.00 H new ATOM 0 HB3 HIS A 62 4.721 4.359 -0.071 1.00 0.00 H new ATOM 0 HD2 HIS A 62 3.260 7.228 2.253 1.00 0.00 H new ATOM 0 HE1 HIS A 62 5.658 4.591 4.533 1.00 0.00 H new ATOM 0 HE2 HIS A 62 4.165 6.645 4.623 1.00 0.00 H new ATOM 977 N ILE A 63 7.045 5.545 -1.158 1.00 0.00 N ATOM 978 CA ILE A 63 8.499 5.507 -1.186 1.00 0.00 C ATOM 979 C ILE A 63 9.054 6.904 -1.369 1.00 0.00 C ATOM 980 O ILE A 63 9.864 7.361 -0.580 1.00 0.00 O ATOM 981 CB ILE A 63 9.024 4.607 -2.304 1.00 0.00 C ATOM 982 CG1 ILE A 63 8.745 3.158 -1.963 1.00 0.00 C ATOM 983 CG2 ILE A 63 10.511 4.833 -2.530 1.00 0.00 C ATOM 984 CD1 ILE A 63 9.414 2.689 -0.699 1.00 0.00 C ATOM 0 H ILE A 63 6.594 4.854 -1.758 1.00 0.00 H new ATOM 0 HA ILE A 63 8.830 5.095 -0.233 1.00 0.00 H new ATOM 0 HB ILE A 63 8.508 4.858 -3.231 1.00 0.00 H new ATOM 0 HG12 ILE A 63 7.668 3.019 -1.866 1.00 0.00 H new ATOM 0 HG13 ILE A 63 9.074 2.530 -2.791 1.00 0.00 H new ATOM 0 HG21 ILE A 63 10.861 4.181 -3.330 1.00 0.00 H new ATOM 0 HG22 ILE A 63 10.683 5.873 -2.808 1.00 0.00 H new ATOM 0 HG23 ILE A 63 11.057 4.607 -1.614 1.00 0.00 H new ATOM 0 HD11 ILE A 63 9.166 1.642 -0.523 1.00 0.00 H new ATOM 0 HD12 ILE A 63 10.494 2.794 -0.798 1.00 0.00 H new ATOM 0 HD13 ILE A 63 9.067 3.290 0.141 1.00 0.00 H new ATOM 996 N HIS A 64 8.546 7.590 -2.381 1.00 0.00 N ATOM 997 CA HIS A 64 8.971 8.946 -2.709 1.00 0.00 C ATOM 998 C HIS A 64 8.832 9.829 -1.487 1.00 0.00 C ATOM 999 O HIS A 64 9.744 10.552 -1.118 1.00 0.00 O ATOM 1000 CB HIS A 64 8.100 9.457 -3.877 1.00 0.00 C ATOM 1001 CG HIS A 64 8.127 10.920 -4.091 1.00 0.00 C ATOM 1002 ND1 HIS A 64 7.864 11.740 -3.070 1.00 0.00 N ATOM 1003 CD2 HIS A 64 8.403 11.701 -5.162 1.00 0.00 C ATOM 1004 CE1 HIS A 64 7.981 12.991 -3.453 1.00 0.00 C ATOM 1005 NE2 HIS A 64 8.309 13.002 -4.733 1.00 0.00 N ATOM 0 H HIS A 64 7.825 7.222 -3.001 1.00 0.00 H new ATOM 0 HA HIS A 64 10.017 8.963 -3.013 1.00 0.00 H new ATOM 0 HB2 HIS A 64 8.426 8.966 -4.794 1.00 0.00 H new ATOM 0 HB3 HIS A 64 7.069 9.151 -3.701 1.00 0.00 H new ATOM 0 HD2 HIS A 64 8.649 11.366 -6.159 1.00 0.00 H new ATOM 0 HE1 HIS A 64 7.834 13.860 -2.829 1.00 0.00 H new ATOM 0 HE2 HIS A 64 8.465 13.833 -5.304 1.00 0.00 H new ATOM 1014 N ARG A 65 7.653 9.809 -0.933 1.00 0.00 N ATOM 1015 CA ARG A 65 7.326 10.533 0.270 1.00 0.00 C ATOM 1016 C ARG A 65 8.315 10.249 1.400 1.00 0.00 C ATOM 1017 O ARG A 65 8.823 11.168 2.035 1.00 0.00 O ATOM 1018 CB ARG A 65 5.933 10.131 0.613 1.00 0.00 C ATOM 1019 CG ARG A 65 4.988 10.428 -0.517 1.00 0.00 C ATOM 1020 CD ARG A 65 4.906 11.912 -0.833 1.00 0.00 C ATOM 1021 NE ARG A 65 4.000 12.622 0.069 1.00 0.00 N ATOM 1022 CZ ARG A 65 3.862 13.951 0.120 1.00 0.00 C ATOM 1023 NH1 ARG A 65 4.540 14.738 -0.706 1.00 0.00 N ATOM 1024 NH2 ARG A 65 3.023 14.488 0.996 1.00 0.00 N ATOM 0 H ARG A 65 6.870 9.276 -1.313 1.00 0.00 H new ATOM 0 HA ARG A 65 7.395 11.610 0.118 1.00 0.00 H new ATOM 0 HB2 ARG A 65 5.905 9.066 0.843 1.00 0.00 H new ATOM 0 HB3 ARG A 65 5.609 10.660 1.510 1.00 0.00 H new ATOM 0 HG2 ARG A 65 5.310 9.888 -1.407 1.00 0.00 H new ATOM 0 HG3 ARG A 65 3.995 10.059 -0.262 1.00 0.00 H new ATOM 0 HD2 ARG A 65 5.901 12.351 -0.765 1.00 0.00 H new ATOM 0 HD3 ARG A 65 4.569 12.044 -1.861 1.00 0.00 H new ATOM 0 HE ARG A 65 3.432 12.063 0.705 1.00 0.00 H new ATOM 0 HH11 ARG A 65 5.176 14.331 -1.391 1.00 0.00 H new ATOM 0 HH12 ARG A 65 4.425 15.750 -0.656 1.00 0.00 H new ATOM 0 HH21 ARG A 65 2.489 13.888 1.624 1.00 0.00 H new ATOM 0 HH22 ARG A 65 2.912 15.501 1.041 1.00 0.00 H new ATOM 1038 N LEU A 66 8.593 8.972 1.607 1.00 0.00 N ATOM 1039 CA LEU A 66 9.627 8.510 2.548 1.00 0.00 C ATOM 1040 C LEU A 66 10.958 9.193 2.292 1.00 0.00 C ATOM 1041 O LEU A 66 11.707 9.522 3.212 1.00 0.00 O ATOM 1042 CB LEU A 66 9.782 7.002 2.380 1.00 0.00 C ATOM 1043 CG LEU A 66 8.533 6.230 2.697 1.00 0.00 C ATOM 1044 CD1 LEU A 66 8.723 4.749 2.427 1.00 0.00 C ATOM 1045 CD2 LEU A 66 8.154 6.466 4.136 1.00 0.00 C ATOM 0 H LEU A 66 8.109 8.213 1.128 1.00 0.00 H new ATOM 0 HA LEU A 66 9.321 8.759 3.564 1.00 0.00 H new ATOM 0 HB2 LEU A 66 10.081 6.788 1.354 1.00 0.00 H new ATOM 0 HB3 LEU A 66 10.588 6.654 3.026 1.00 0.00 H new ATOM 0 HG LEU A 66 7.728 6.579 2.051 1.00 0.00 H new ATOM 0 HD11 LEU A 66 7.803 4.215 2.665 1.00 0.00 H new ATOM 0 HD12 LEU A 66 8.968 4.599 1.375 1.00 0.00 H new ATOM 0 HD13 LEU A 66 9.535 4.368 3.046 1.00 0.00 H new ATOM 0 HD21 LEU A 66 7.248 5.907 4.370 1.00 0.00 H new ATOM 0 HD22 LEU A 66 8.964 6.132 4.785 1.00 0.00 H new ATOM 0 HD23 LEU A 66 7.976 7.529 4.296 1.00 0.00 H new ATOM 1057 N LYS A 67 11.238 9.365 1.023 1.00 0.00 N ATOM 1058 CA LYS A 67 12.457 9.989 0.551 1.00 0.00 C ATOM 1059 C LYS A 67 12.429 11.506 0.718 1.00 0.00 C ATOM 1060 O LYS A 67 13.413 12.119 1.133 1.00 0.00 O ATOM 1061 CB LYS A 67 12.601 9.630 -0.918 1.00 0.00 C ATOM 1062 CG LYS A 67 12.416 8.163 -1.172 1.00 0.00 C ATOM 1063 CD LYS A 67 12.868 7.751 -2.549 1.00 0.00 C ATOM 1064 CE LYS A 67 11.893 8.193 -3.627 1.00 0.00 C ATOM 1065 NZ LYS A 67 12.436 7.968 -4.997 1.00 0.00 N ATOM 0 H LYS A 67 10.614 9.070 0.272 1.00 0.00 H new ATOM 0 HA LYS A 67 13.302 9.628 1.138 1.00 0.00 H new ATOM 0 HB2 LYS A 67 11.869 10.191 -1.499 1.00 0.00 H new ATOM 0 HB3 LYS A 67 13.587 9.934 -1.268 1.00 0.00 H new ATOM 0 HG2 LYS A 67 12.973 7.596 -0.426 1.00 0.00 H new ATOM 0 HG3 LYS A 67 11.364 7.906 -1.047 1.00 0.00 H new ATOM 0 HD2 LYS A 67 13.850 8.179 -2.751 1.00 0.00 H new ATOM 0 HD3 LYS A 67 12.980 6.667 -2.584 1.00 0.00 H new ATOM 0 HE2 LYS A 67 10.956 7.648 -3.514 1.00 0.00 H new ATOM 0 HE3 LYS A 67 11.664 9.251 -3.497 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 11.740 8.283 -5.702 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 13.317 8.509 -5.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 12.631 6.955 -5.131 1.00 0.00 H new