USER MOD reduce.3.24.130724 H: found=0, std=0, add=505, rem=0, adj=15 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 34 SER OG : rot 85:sc= 1.56 USER MOD Set 1.2: A 43 TYR OH : rot 130:sc= 0.663 USER MOD Set 2.1: A 26 HIS : no HD1:sc= -5.14! C(o=-4.5!,f=-4.9!) USER MOD Set 2.2: A 27 ASN : amide:sc= 0.598 K(o=-4.5,f=-5.1) USER MOD Single : A 10 THR OG1 : rot -28:sc= 0.526 USER MOD Single : A 12 LYS NZ :NH3+ -123:sc= 1.19 (180deg=-0.617) USER MOD Single : A 14 LYS NZ :NH3+ 164:sc= -0.589! (180deg=-1.15!) USER MOD Single : A 15 TYR OH : rot 176:sc= -1.92! USER MOD Single : A 20 SER OG : rot -3:sc= -0.709! USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 ASN : amide:sc= -0.849 K(o=-0.85,f=-8.5!) USER MOD Single : A 29 ASN : amide:sc= -0.624 K(o=-0.62,f=-5.6!) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 168:sc= 1.31 (180deg=0.889) USER MOD Single : A 37 MET CE :methyl 139:sc= -8.27! (180deg=-9.78!) USER MOD Single : A 38 GLN : amide:sc= -0.831 K(o=-0.83,f=-2.1!) USER MOD Single : A 40 SER OG : rot 130:sc= 0.533 USER MOD Single : A 44 GLN : amide:sc= 1.22 K(o=1.2,f=-1.2) 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= 0.118 USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 GLN : amide:sc= 0.0976 K(o=0.098,f=-3.7!) USER MOD Single : A 62 HIS :FLIP no HE2:sc= -7.32! C(o=-8!,f=-7.3!) USER MOD Single : A 64 HIS : no HD1:sc= -2.7! C(o=-2.7!,f=-5.4!) USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 75 N THR A 10 -10.641 5.512 2.368 1.00 0.00 N ATOM 76 CA THR A 10 -10.251 4.826 3.592 1.00 0.00 C ATOM 77 C THR A 10 -9.531 3.501 3.358 1.00 0.00 C ATOM 78 O THR A 10 -8.531 3.218 4.016 1.00 0.00 O ATOM 79 CB THR A 10 -11.474 4.596 4.466 1.00 0.00 C ATOM 80 OG1 THR A 10 -12.609 4.312 3.639 1.00 0.00 O ATOM 81 CG2 THR A 10 -11.746 5.816 5.330 1.00 0.00 C ATOM 0 HA THR A 10 -9.536 5.480 4.091 1.00 0.00 H new ATOM 0 HB THR A 10 -11.286 3.746 5.122 1.00 0.00 H new ATOM 0 HG1 THR A 10 -12.491 4.738 2.764 1.00 0.00 H new ATOM 0 HG21 THR A 10 -12.624 5.635 5.949 1.00 0.00 H new ATOM 0 HG22 THR A 10 -10.885 6.008 5.970 1.00 0.00 H new ATOM 0 HG23 THR A 10 -11.924 6.681 4.692 1.00 0.00 H new ATOM 89 N ALA A 11 -10.026 2.688 2.432 1.00 0.00 N ATOM 90 CA ALA A 11 -9.396 1.402 2.157 1.00 0.00 C ATOM 91 C ALA A 11 -7.994 1.621 1.613 1.00 0.00 C ATOM 92 O ALA A 11 -7.047 0.924 1.981 1.00 0.00 O ATOM 93 CB ALA A 11 -10.226 0.584 1.183 1.00 0.00 C ATOM 0 H ALA A 11 -10.850 2.892 1.866 1.00 0.00 H new ATOM 0 HA ALA A 11 -9.332 0.841 3.090 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -9.732 -0.370 0.996 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -11.214 0.404 1.608 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -10.328 1.129 0.245 1.00 0.00 H new ATOM 99 N LYS A 12 -7.873 2.614 0.745 1.00 0.00 N ATOM 100 CA LYS A 12 -6.585 2.996 0.206 1.00 0.00 C ATOM 101 C LYS A 12 -5.726 3.630 1.293 1.00 0.00 C ATOM 102 O LYS A 12 -4.533 3.363 1.387 1.00 0.00 O ATOM 103 CB LYS A 12 -6.765 3.968 -0.964 1.00 0.00 C ATOM 104 CG LYS A 12 -5.452 4.489 -1.519 1.00 0.00 C ATOM 105 CD LYS A 12 -5.639 5.200 -2.846 1.00 0.00 C ATOM 106 CE LYS A 12 -4.331 5.797 -3.337 1.00 0.00 C ATOM 107 NZ LYS A 12 -3.935 6.999 -2.553 1.00 0.00 N ATOM 0 H LYS A 12 -8.656 3.169 0.400 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.081 2.102 -0.160 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.316 3.468 -1.761 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.373 4.811 -0.637 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -5.001 5.174 -0.801 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -4.757 3.659 -1.647 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.023 4.498 -3.587 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.384 5.988 -2.738 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -3.543 5.046 -3.272 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.428 6.066 -4.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -3.819 7.809 -3.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.672 7.215 -1.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -3.036 6.814 -2.064 1.00 0.00 H new ATOM 121 N ASP A 13 -6.362 4.446 2.122 1.00 0.00 N ATOM 122 CA ASP A 13 -5.686 5.164 3.197 1.00 0.00 C ATOM 123 C ASP A 13 -5.049 4.203 4.194 1.00 0.00 C ATOM 124 O ASP A 13 -3.885 4.362 4.561 1.00 0.00 O ATOM 125 CB ASP A 13 -6.677 6.086 3.914 1.00 0.00 C ATOM 126 CG ASP A 13 -6.037 6.834 5.064 1.00 0.00 C ATOM 127 OD1 ASP A 13 -5.231 7.750 4.804 1.00 0.00 O ATOM 128 OD2 ASP A 13 -6.346 6.513 6.230 1.00 0.00 O ATOM 0 H ASP A 13 -7.364 4.630 2.069 1.00 0.00 H new ATOM 0 HA ASP A 13 -4.890 5.763 2.754 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -7.086 6.802 3.201 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -7.514 5.496 4.288 1.00 0.00 H new ATOM 133 N LYS A 14 -5.810 3.202 4.631 1.00 0.00 N ATOM 134 CA LYS A 14 -5.291 2.219 5.558 1.00 0.00 C ATOM 135 C LYS A 14 -4.187 1.402 4.896 1.00 0.00 C ATOM 136 O LYS A 14 -3.178 1.093 5.526 1.00 0.00 O ATOM 137 CB LYS A 14 -6.404 1.301 6.064 1.00 0.00 C ATOM 138 CG LYS A 14 -6.071 0.646 7.396 1.00 0.00 C ATOM 139 CD LYS A 14 -7.280 -0.065 7.992 1.00 0.00 C ATOM 140 CE LYS A 14 -7.013 -0.566 9.407 1.00 0.00 C ATOM 141 NZ LYS A 14 -5.907 -1.562 9.462 1.00 0.00 N ATOM 0 H LYS A 14 -6.781 3.057 4.356 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.873 2.746 6.416 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -7.324 1.877 6.168 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.595 0.526 5.321 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.260 -0.069 7.257 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.713 1.403 8.094 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -8.131 0.616 8.004 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -7.555 -0.907 7.356 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -6.767 0.281 10.048 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -7.922 -1.015 9.807 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.583 -1.668 10.445 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -6.248 -2.479 9.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.116 -1.236 8.870 1.00 0.00 H new ATOM 155 N TYR A 15 -4.372 1.071 3.618 1.00 0.00 N ATOM 156 CA TYR A 15 -3.349 0.348 2.870 1.00 0.00 C ATOM 157 C TYR A 15 -2.073 1.179 2.772 1.00 0.00 C ATOM 158 O TYR A 15 -0.962 0.654 2.862 1.00 0.00 O ATOM 159 CB TYR A 15 -3.831 -0.001 1.463 1.00 0.00 C ATOM 160 CG TYR A 15 -2.748 -0.630 0.623 1.00 0.00 C ATOM 161 CD1 TYR A 15 -2.461 -1.981 0.745 1.00 0.00 C ATOM 162 CD2 TYR A 15 -1.993 0.127 -0.272 1.00 0.00 C ATOM 163 CE1 TYR A 15 -1.461 -2.568 0.002 1.00 0.00 C ATOM 164 CE2 TYR A 15 -0.985 -0.455 -1.017 1.00 0.00 C ATOM 165 CZ TYR A 15 -0.726 -1.803 -0.873 1.00 0.00 C ATOM 166 OH TYR A 15 0.280 -2.385 -1.601 1.00 0.00 O ATOM 0 H TYR A 15 -5.213 1.290 3.085 1.00 0.00 H new ATOM 0 HA TYR A 15 -3.143 -0.577 3.409 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -4.677 -0.685 1.531 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -4.190 0.903 0.970 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -3.032 -2.584 1.435 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -2.198 1.181 -0.384 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -1.255 -3.623 0.106 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -0.405 0.140 -1.706 1.00 0.00 H new ATOM 0 HH TYR A 15 0.660 -1.726 -2.219 1.00 0.00 H new ATOM 176 N GLU A 16 -2.240 2.475 2.570 1.00 0.00 N ATOM 177 CA GLU A 16 -1.146 3.396 2.529 1.00 0.00 C ATOM 178 C GLU A 16 -0.375 3.387 3.847 1.00 0.00 C ATOM 179 O GLU A 16 0.852 3.537 3.859 1.00 0.00 O ATOM 180 CB GLU A 16 -1.720 4.761 2.211 1.00 0.00 C ATOM 181 CG GLU A 16 -1.949 4.976 0.732 1.00 0.00 C ATOM 182 CD GLU A 16 -2.530 6.337 0.402 1.00 0.00 C ATOM 183 OE1 GLU A 16 -3.428 6.804 1.132 1.00 0.00 O ATOM 184 OE2 GLU A 16 -2.092 6.946 -0.598 1.00 0.00 O ATOM 0 H GLU A 16 -3.152 2.909 2.430 1.00 0.00 H new ATOM 0 HA GLU A 16 -0.426 3.113 1.761 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -2.665 4.884 2.741 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -1.043 5.530 2.584 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -1.003 4.856 0.205 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -2.621 4.203 0.360 1.00 0.00 H new ATOM 191 N TRP A 17 -1.078 3.172 4.958 1.00 0.00 N ATOM 192 CA TRP A 17 -0.393 2.973 6.214 1.00 0.00 C ATOM 193 C TRP A 17 0.266 1.619 6.223 1.00 0.00 C ATOM 194 O TRP A 17 1.350 1.476 6.748 1.00 0.00 O ATOM 195 CB TRP A 17 -1.314 3.078 7.420 1.00 0.00 C ATOM 196 CG TRP A 17 -0.791 2.328 8.601 1.00 0.00 C ATOM 197 CD1 TRP A 17 0.311 2.596 9.318 1.00 0.00 C ATOM 198 CD2 TRP A 17 -1.346 1.164 9.159 1.00 0.00 C ATOM 199 NE1 TRP A 17 0.471 1.665 10.312 1.00 0.00 N ATOM 200 CE2 TRP A 17 -0.556 0.782 10.241 1.00 0.00 C ATOM 201 CE3 TRP A 17 -2.444 0.429 8.837 1.00 0.00 C ATOM 202 CZ2 TRP A 17 -0.853 -0.327 11.015 1.00 0.00 C ATOM 203 CZ3 TRP A 17 -2.752 -0.678 9.597 1.00 0.00 C ATOM 204 CH2 TRP A 17 -1.957 -1.038 10.686 1.00 0.00 C ATOM 0 H TRP A 17 -2.096 3.133 5.006 1.00 0.00 H new ATOM 0 HA TRP A 17 0.346 3.770 6.295 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -1.442 4.127 7.686 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -2.299 2.694 7.156 1.00 0.00 H new ATOM 0 HD1 TRP A 17 0.977 3.427 9.138 1.00 0.00 H new ATOM 0 HE1 TRP A 17 1.233 1.641 10.990 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -3.065 0.709 7.999 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -0.229 -0.613 11.848 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -3.618 -1.273 9.347 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -2.228 -1.900 11.277 1.00 0.00 H new ATOM 215 N LEU A 18 -0.393 0.622 5.659 1.00 0.00 N ATOM 216 CA LEU A 18 0.178 -0.712 5.609 1.00 0.00 C ATOM 217 C LEU A 18 1.596 -0.628 5.054 1.00 0.00 C ATOM 218 O LEU A 18 2.545 -1.161 5.627 1.00 0.00 O ATOM 219 CB LEU A 18 -0.676 -1.651 4.732 1.00 0.00 C ATOM 220 CG LEU A 18 -1.701 -2.519 5.466 1.00 0.00 C ATOM 221 CD1 LEU A 18 -1.002 -3.663 6.177 1.00 0.00 C ATOM 222 CD2 LEU A 18 -2.472 -1.687 6.469 1.00 0.00 C ATOM 0 H LEU A 18 -1.316 0.709 5.233 1.00 0.00 H new ATOM 0 HA LEU A 18 0.197 -1.123 6.619 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.205 -1.045 3.997 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.004 -2.308 4.180 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.399 -2.926 4.734 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.740 -4.274 6.696 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -0.472 -4.275 5.447 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -0.291 -3.262 6.899 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.197 -2.317 6.984 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.781 -1.261 7.196 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.994 -0.883 5.950 1.00 0.00 H new ATOM 234 N VAL A 19 1.724 0.095 3.952 1.00 0.00 N ATOM 235 CA VAL A 19 3.027 0.385 3.368 1.00 0.00 C ATOM 236 C VAL A 19 3.926 1.143 4.345 1.00 0.00 C ATOM 237 O VAL A 19 5.099 0.836 4.452 1.00 0.00 O ATOM 238 CB VAL A 19 2.906 1.181 2.045 1.00 0.00 C ATOM 239 CG1 VAL A 19 4.268 1.660 1.564 1.00 0.00 C ATOM 240 CG2 VAL A 19 2.264 0.322 0.974 1.00 0.00 C ATOM 0 H VAL A 19 0.937 0.494 3.441 1.00 0.00 H new ATOM 0 HA VAL A 19 3.484 -0.579 3.147 1.00 0.00 H new ATOM 0 HB VAL A 19 2.281 2.053 2.237 1.00 0.00 H new ATOM 0 HG11 VAL A 19 4.151 2.215 0.634 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.714 2.307 2.319 1.00 0.00 H new ATOM 0 HG13 VAL A 19 4.917 0.801 1.394 1.00 0.00 H new ATOM 0 HG21 VAL A 19 2.185 0.893 0.049 1.00 0.00 H new ATOM 0 HG22 VAL A 19 2.876 -0.564 0.803 1.00 0.00 H new ATOM 0 HG23 VAL A 19 1.269 0.018 1.299 1.00 0.00 H new ATOM 250 N SER A 20 3.387 2.118 5.064 1.00 0.00 N ATOM 251 CA SER A 20 4.192 2.885 6.006 1.00 0.00 C ATOM 252 C SER A 20 4.508 2.086 7.272 1.00 0.00 C ATOM 253 O SER A 20 5.441 2.406 8.010 1.00 0.00 O ATOM 254 CB SER A 20 3.481 4.188 6.365 1.00 0.00 C ATOM 255 OG SER A 20 2.280 3.964 7.081 1.00 0.00 O ATOM 0 H SER A 20 2.407 2.395 5.015 1.00 0.00 H new ATOM 0 HA SER A 20 5.140 3.113 5.520 1.00 0.00 H new ATOM 0 HB2 SER A 20 4.147 4.810 6.963 1.00 0.00 H new ATOM 0 HB3 SER A 20 3.260 4.742 5.453 1.00 0.00 H new ATOM 0 HG SER A 20 2.120 3.000 7.158 1.00 0.00 H new ATOM 261 N ARG A 21 3.719 1.053 7.521 1.00 0.00 N ATOM 262 CA ARG A 21 3.878 0.230 8.680 1.00 0.00 C ATOM 263 C ARG A 21 4.911 -0.857 8.387 1.00 0.00 C ATOM 264 O ARG A 21 5.484 -1.468 9.291 1.00 0.00 O ATOM 265 CB ARG A 21 2.514 -0.347 9.075 1.00 0.00 C ATOM 266 CG ARG A 21 2.353 -1.754 8.651 1.00 0.00 C ATOM 267 CD ARG A 21 1.116 -2.403 9.237 1.00 0.00 C ATOM 268 NE ARG A 21 1.051 -3.835 8.942 1.00 0.00 N ATOM 269 CZ ARG A 21 1.112 -4.791 9.872 1.00 0.00 C ATOM 270 NH1 ARG A 21 1.314 -4.478 11.150 1.00 0.00 N ATOM 271 NH2 ARG A 21 0.983 -6.066 9.523 1.00 0.00 N ATOM 0 H ARG A 21 2.950 0.771 6.913 1.00 0.00 H new ATOM 0 HA ARG A 21 4.247 0.812 9.525 1.00 0.00 H new ATOM 0 HB2 ARG A 21 2.394 -0.280 10.156 1.00 0.00 H new ATOM 0 HB3 ARG A 21 1.724 0.257 8.628 1.00 0.00 H new ATOM 0 HG2 ARG A 21 2.301 -1.798 7.563 1.00 0.00 H new ATOM 0 HG3 ARG A 21 3.233 -2.323 8.951 1.00 0.00 H new ATOM 0 HD2 ARG A 21 1.107 -2.255 10.317 1.00 0.00 H new ATOM 0 HD3 ARG A 21 0.227 -1.911 8.841 1.00 0.00 H new ATOM 0 HE ARG A 21 0.953 -4.120 7.967 1.00 0.00 H new ATOM 0 HH11 ARG A 21 1.423 -3.502 11.425 1.00 0.00 H new ATOM 0 HH12 ARG A 21 1.359 -5.214 11.854 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.837 -6.315 8.545 1.00 0.00 H new ATOM 0 HH22 ARG A 21 1.030 -6.796 10.233 1.00 0.00 H new ATOM 285 N ILE A 22 5.140 -1.072 7.100 1.00 0.00 N ATOM 286 CA ILE A 22 6.125 -2.041 6.628 1.00 0.00 C ATOM 287 C ILE A 22 7.372 -1.321 6.100 1.00 0.00 C ATOM 288 O ILE A 22 8.467 -1.431 6.655 1.00 0.00 O ATOM 289 CB ILE A 22 5.546 -2.916 5.502 1.00 0.00 C ATOM 290 CG1 ILE A 22 4.272 -3.614 5.963 1.00 0.00 C ATOM 291 CG2 ILE A 22 6.568 -3.940 5.042 1.00 0.00 C ATOM 292 CD1 ILE A 22 4.467 -4.576 7.110 1.00 0.00 C ATOM 0 H ILE A 22 4.650 -0.581 6.352 1.00 0.00 H new ATOM 0 HA ILE A 22 6.392 -2.675 7.473 1.00 0.00 H new ATOM 0 HB ILE A 22 5.300 -2.267 4.661 1.00 0.00 H new ATOM 0 HG12 ILE A 22 3.545 -2.858 6.259 1.00 0.00 H new ATOM 0 HG13 ILE A 22 3.844 -4.156 5.120 1.00 0.00 H new ATOM 0 HG21 ILE A 22 6.140 -4.549 4.246 1.00 0.00 H new ATOM 0 HG22 ILE A 22 7.455 -3.427 4.670 1.00 0.00 H new ATOM 0 HG23 ILE A 22 6.844 -4.580 5.880 1.00 0.00 H new ATOM 0 HD11 ILE A 22 3.510 -5.027 7.373 1.00 0.00 H new ATOM 0 HD12 ILE A 22 5.168 -5.357 6.815 1.00 0.00 H new ATOM 0 HD13 ILE A 22 4.864 -4.039 7.972 1.00 0.00 H new ATOM 304 N VAL A 23 7.171 -0.598 5.007 1.00 0.00 N ATOM 305 CA VAL A 23 8.193 0.211 4.356 1.00 0.00 C ATOM 306 C VAL A 23 8.437 1.515 5.115 1.00 0.00 C ATOM 307 O VAL A 23 7.563 2.381 5.175 1.00 0.00 O ATOM 308 CB VAL A 23 7.725 0.528 2.928 1.00 0.00 C ATOM 309 CG1 VAL A 23 8.765 1.339 2.190 1.00 0.00 C ATOM 310 CG2 VAL A 23 7.411 -0.754 2.180 1.00 0.00 C ATOM 0 H VAL A 23 6.268 -0.557 4.535 1.00 0.00 H new ATOM 0 HA VAL A 23 9.129 -0.347 4.341 1.00 0.00 H new ATOM 0 HB VAL A 23 6.815 1.124 2.988 1.00 0.00 H new ATOM 0 HG11 VAL A 23 8.412 1.552 1.181 1.00 0.00 H new ATOM 0 HG12 VAL A 23 8.938 2.276 2.719 1.00 0.00 H new ATOM 0 HG13 VAL A 23 9.696 0.775 2.137 1.00 0.00 H new ATOM 0 HG21 VAL A 23 7.081 -0.514 1.169 1.00 0.00 H new ATOM 0 HG22 VAL A 23 8.305 -1.375 2.131 1.00 0.00 H new ATOM 0 HG23 VAL A 23 6.621 -1.295 2.701 1.00 0.00 H new ATOM 320 N LYS A 24 9.637 1.658 5.667 1.00 0.00 N ATOM 321 CA LYS A 24 9.963 2.816 6.483 1.00 0.00 C ATOM 322 C LYS A 24 10.962 3.742 5.797 1.00 0.00 C ATOM 323 O LYS A 24 10.708 4.933 5.637 1.00 0.00 O ATOM 324 CB LYS A 24 10.506 2.376 7.826 1.00 0.00 C ATOM 325 CG LYS A 24 10.608 3.512 8.786 1.00 0.00 C ATOM 326 CD LYS A 24 9.252 4.043 9.088 1.00 0.00 C ATOM 327 CE LYS A 24 9.241 4.807 10.387 1.00 0.00 C ATOM 328 NZ LYS A 24 7.860 5.187 10.793 1.00 0.00 N ATOM 0 H LYS A 24 10.397 0.986 5.563 1.00 0.00 H new ATOM 0 HA LYS A 24 9.040 3.377 6.628 1.00 0.00 H new ATOM 0 HB2 LYS A 24 9.859 1.605 8.244 1.00 0.00 H new ATOM 0 HB3 LYS A 24 11.490 1.927 7.690 1.00 0.00 H new ATOM 0 HG2 LYS A 24 11.091 3.180 9.705 1.00 0.00 H new ATOM 0 HG3 LYS A 24 11.231 4.301 8.365 1.00 0.00 H new ATOM 0 HD2 LYS A 24 8.925 4.694 8.277 1.00 0.00 H new ATOM 0 HD3 LYS A 24 8.540 3.219 9.142 1.00 0.00 H new ATOM 0 HE2 LYS A 24 9.696 4.200 11.170 1.00 0.00 H new ATOM 0 HE3 LYS A 24 9.850 5.705 10.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 7.894 5.711 11.691 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 7.435 5.787 10.058 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 7.285 4.329 10.914 1.00 0.00 H new ATOM 342 N ASN A 25 12.106 3.204 5.407 1.00 0.00 N ATOM 343 CA ASN A 25 13.152 4.022 4.787 1.00 0.00 C ATOM 344 C ASN A 25 13.109 3.956 3.259 1.00 0.00 C ATOM 345 O ASN A 25 14.079 4.316 2.595 1.00 0.00 O ATOM 346 CB ASN A 25 14.542 3.616 5.301 1.00 0.00 C ATOM 347 CG ASN A 25 14.878 2.152 5.060 1.00 0.00 C ATOM 348 OD1 ASN A 25 14.429 1.543 4.088 1.00 0.00 O ATOM 349 ND2 ASN A 25 15.672 1.576 5.947 1.00 0.00 N ATOM 0 H ASN A 25 12.339 2.216 5.504 1.00 0.00 H new ATOM 0 HA ASN A 25 12.958 5.055 5.075 1.00 0.00 H new ATOM 0 HB2 ASN A 25 15.295 4.237 4.816 1.00 0.00 H new ATOM 0 HB3 ASN A 25 14.599 3.822 6.370 1.00 0.00 H new ATOM 0 HD21 ASN A 25 15.932 0.596 5.838 1.00 0.00 H new ATOM 0 HD22 ASN A 25 16.025 2.112 6.740 1.00 0.00 H new ATOM 356 N HIS A 26 11.985 3.469 2.720 1.00 0.00 N ATOM 357 CA HIS A 26 11.709 3.418 1.267 1.00 0.00 C ATOM 358 C HIS A 26 12.697 2.539 0.494 1.00 0.00 C ATOM 359 O HIS A 26 12.548 2.348 -0.710 1.00 0.00 O ATOM 360 CB HIS A 26 11.620 4.836 0.637 1.00 0.00 C ATOM 361 CG HIS A 26 12.925 5.502 0.276 1.00 0.00 C ATOM 362 ND1 HIS A 26 13.286 6.747 0.745 1.00 0.00 N ATOM 363 CD2 HIS A 26 13.954 5.092 -0.510 1.00 0.00 C ATOM 364 CE1 HIS A 26 14.481 7.061 0.272 1.00 0.00 C ATOM 365 NE2 HIS A 26 14.900 6.077 -0.491 1.00 0.00 N ATOM 0 H HIS A 26 11.225 3.091 3.285 1.00 0.00 H new ATOM 0 HA HIS A 26 10.730 2.947 1.176 1.00 0.00 H new ATOM 0 HB2 HIS A 26 11.011 4.770 -0.265 1.00 0.00 H new ATOM 0 HB3 HIS A 26 11.089 5.485 1.333 1.00 0.00 H new ATOM 0 HD2 HIS A 26 14.013 4.159 -1.051 1.00 0.00 H new ATOM 0 HE1 HIS A 26 15.021 7.973 0.478 1.00 0.00 H new ATOM 0 HE2 HIS A 26 15.790 6.053 -0.989 1.00 0.00 H new ATOM 374 N ASN A 27 13.681 1.995 1.181 1.00 0.00 N ATOM 375 CA ASN A 27 14.739 1.224 0.540 1.00 0.00 C ATOM 376 C ASN A 27 14.387 -0.259 0.526 1.00 0.00 C ATOM 377 O ASN A 27 15.254 -1.134 0.561 1.00 0.00 O ATOM 378 CB ASN A 27 16.056 1.487 1.263 1.00 0.00 C ATOM 379 CG ASN A 27 16.848 2.608 0.639 1.00 0.00 C ATOM 380 OD1 ASN A 27 17.752 2.363 -0.157 1.00 0.00 O ATOM 381 ND2 ASN A 27 16.527 3.840 0.969 1.00 0.00 N ATOM 0 H ASN A 27 13.774 2.071 2.194 1.00 0.00 H new ATOM 0 HA ASN A 27 14.846 1.536 -0.499 1.00 0.00 H new ATOM 0 HB2 ASN A 27 15.851 1.729 2.306 1.00 0.00 H new ATOM 0 HB3 ASN A 27 16.656 0.577 1.259 1.00 0.00 H new ATOM 0 HD21 ASN A 27 17.034 4.626 0.561 1.00 0.00 H new ATOM 0 HD22 ASN A 27 15.771 4.010 1.633 1.00 0.00 H new ATOM 388 N GLU A 28 13.090 -0.511 0.463 1.00 0.00 N ATOM 389 CA GLU A 28 12.539 -1.854 0.438 1.00 0.00 C ATOM 390 C GLU A 28 12.405 -2.376 -0.990 1.00 0.00 C ATOM 391 O GLU A 28 12.732 -1.685 -1.957 1.00 0.00 O ATOM 392 CB GLU A 28 11.158 -1.847 1.090 1.00 0.00 C ATOM 393 CG GLU A 28 11.169 -1.562 2.581 1.00 0.00 C ATOM 394 CD GLU A 28 11.874 -2.639 3.376 1.00 0.00 C ATOM 395 OE1 GLU A 28 11.401 -3.795 3.367 1.00 0.00 O ATOM 396 OE2 GLU A 28 12.897 -2.333 4.017 1.00 0.00 O ATOM 0 H GLU A 28 12.382 0.222 0.427 1.00 0.00 H new ATOM 0 HA GLU A 28 13.220 -2.507 0.984 1.00 0.00 H new ATOM 0 HB2 GLU A 28 10.540 -1.099 0.594 1.00 0.00 H new ATOM 0 HB3 GLU A 28 10.685 -2.814 0.921 1.00 0.00 H new ATOM 0 HG2 GLU A 28 11.658 -0.605 2.760 1.00 0.00 H new ATOM 0 HG3 GLU A 28 10.143 -1.467 2.936 1.00 0.00 H new ATOM 403 N ASN A 29 11.914 -3.601 -1.100 1.00 0.00 N ATOM 404 CA ASN A 29 11.624 -4.222 -2.386 1.00 0.00 C ATOM 405 C ASN A 29 10.162 -4.645 -2.412 1.00 0.00 C ATOM 406 O ASN A 29 9.778 -5.526 -1.649 1.00 0.00 O ATOM 407 CB ASN A 29 12.525 -5.450 -2.593 1.00 0.00 C ATOM 408 CG ASN A 29 12.333 -6.133 -3.941 1.00 0.00 C ATOM 409 OD1 ASN A 29 11.256 -6.099 -4.539 1.00 0.00 O ATOM 410 ND2 ASN A 29 13.383 -6.778 -4.423 1.00 0.00 N ATOM 0 H ASN A 29 11.704 -4.195 -0.298 1.00 0.00 H new ATOM 0 HA ASN A 29 11.816 -3.509 -3.187 1.00 0.00 H new ATOM 0 HB2 ASN A 29 13.567 -5.145 -2.496 1.00 0.00 H new ATOM 0 HB3 ASN A 29 12.329 -6.171 -1.800 1.00 0.00 H new ATOM 0 HD21 ASN A 29 13.316 -7.267 -5.316 1.00 0.00 H new ATOM 0 HD22 ASN A 29 14.260 -6.786 -3.902 1.00 0.00 H new ATOM 417 N TRP A 30 9.364 -4.014 -3.282 1.00 0.00 N ATOM 418 CA TRP A 30 7.901 -4.188 -3.298 1.00 0.00 C ATOM 419 C TRP A 30 7.472 -5.636 -3.114 1.00 0.00 C ATOM 420 O TRP A 30 6.637 -5.935 -2.269 1.00 0.00 O ATOM 421 CB TRP A 30 7.307 -3.638 -4.589 1.00 0.00 C ATOM 422 CG TRP A 30 5.969 -4.199 -4.879 1.00 0.00 C ATOM 423 CD1 TRP A 30 5.642 -4.906 -5.968 1.00 0.00 C ATOM 424 CD2 TRP A 30 4.802 -4.137 -4.058 1.00 0.00 C ATOM 425 NE1 TRP A 30 4.322 -5.280 -5.918 1.00 0.00 N ATOM 426 CE2 TRP A 30 3.783 -4.821 -4.743 1.00 0.00 C ATOM 427 CE3 TRP A 30 4.525 -3.567 -2.817 1.00 0.00 C ATOM 428 CZ2 TRP A 30 2.498 -4.947 -4.225 1.00 0.00 C ATOM 429 CZ3 TRP A 30 3.257 -3.692 -2.304 1.00 0.00 C ATOM 430 CH2 TRP A 30 2.253 -4.376 -3.006 1.00 0.00 C ATOM 0 H TRP A 30 9.710 -3.370 -3.993 1.00 0.00 H new ATOM 0 HA TRP A 30 7.519 -3.625 -2.446 1.00 0.00 H new ATOM 0 HB2 TRP A 30 7.235 -2.553 -4.519 1.00 0.00 H new ATOM 0 HB3 TRP A 30 7.979 -3.860 -5.418 1.00 0.00 H new ATOM 0 HD1 TRP A 30 6.321 -5.148 -6.772 1.00 0.00 H new ATOM 0 HE1 TRP A 30 3.825 -5.810 -6.634 1.00 0.00 H new ATOM 0 HE3 TRP A 30 5.291 -3.038 -2.270 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 1.725 -5.474 -4.764 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 3.029 -3.256 -1.343 1.00 0.00 H new ATOM 0 HH2 TRP A 30 1.266 -4.453 -2.575 1.00 0.00 H new ATOM 441 N LEU A 31 8.050 -6.518 -3.884 1.00 0.00 N ATOM 442 CA LEU A 31 7.649 -7.900 -3.900 1.00 0.00 C ATOM 443 C LEU A 31 7.870 -8.535 -2.538 1.00 0.00 C ATOM 444 O LEU A 31 7.021 -9.254 -2.017 1.00 0.00 O ATOM 445 CB LEU A 31 8.446 -8.607 -4.969 1.00 0.00 C ATOM 446 CG LEU A 31 8.116 -8.170 -6.395 1.00 0.00 C ATOM 447 CD1 LEU A 31 6.625 -8.287 -6.666 1.00 0.00 C ATOM 448 CD2 LEU A 31 8.615 -6.764 -6.716 1.00 0.00 C ATOM 0 H LEU A 31 8.816 -6.298 -4.521 1.00 0.00 H new ATOM 0 HA LEU A 31 6.585 -7.982 -4.123 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.507 -8.437 -4.786 1.00 0.00 H new ATOM 0 HB3 LEU A 31 8.276 -9.680 -4.882 1.00 0.00 H new ATOM 0 HG LEU A 31 8.650 -8.850 -7.059 1.00 0.00 H new ATOM 0 HD11 LEU A 31 6.415 -7.970 -7.688 1.00 0.00 H new ATOM 0 HD12 LEU A 31 6.312 -9.323 -6.536 1.00 0.00 H new ATOM 0 HD13 LEU A 31 6.078 -7.652 -5.969 1.00 0.00 H new ATOM 0 HD21 LEU A 31 8.351 -6.510 -7.743 1.00 0.00 H new ATOM 0 HD22 LEU A 31 8.153 -6.050 -6.035 1.00 0.00 H new ATOM 0 HD23 LEU A 31 9.698 -6.727 -6.600 1.00 0.00 H new ATOM 460 N SER A 32 9.022 -8.252 -1.982 1.00 0.00 N ATOM 461 CA SER A 32 9.372 -8.668 -0.649 1.00 0.00 C ATOM 462 C SER A 32 8.568 -7.955 0.440 1.00 0.00 C ATOM 463 O SER A 32 8.234 -8.560 1.449 1.00 0.00 O ATOM 464 CB SER A 32 10.851 -8.422 -0.439 1.00 0.00 C ATOM 465 OG SER A 32 11.636 -9.382 -1.130 1.00 0.00 O ATOM 0 H SER A 32 9.753 -7.718 -2.451 1.00 0.00 H new ATOM 0 HA SER A 32 9.131 -9.728 -0.562 1.00 0.00 H new ATOM 0 HB2 SER A 32 11.108 -7.421 -0.785 1.00 0.00 H new ATOM 0 HB3 SER A 32 11.081 -8.460 0.626 1.00 0.00 H new ATOM 0 HG SER A 32 12.586 -9.198 -0.978 1.00 0.00 H new ATOM 471 N VAL A 33 8.269 -6.673 0.287 1.00 0.00 N ATOM 472 CA VAL A 33 7.411 -6.029 1.258 1.00 0.00 C ATOM 473 C VAL A 33 5.986 -6.534 1.106 1.00 0.00 C ATOM 474 O VAL A 33 5.240 -6.563 2.065 1.00 0.00 O ATOM 475 CB VAL A 33 7.455 -4.485 1.200 1.00 0.00 C ATOM 476 CG1 VAL A 33 8.536 -3.952 2.118 1.00 0.00 C ATOM 477 CG2 VAL A 33 7.691 -3.993 -0.191 1.00 0.00 C ATOM 0 H VAL A 33 8.597 -6.079 -0.474 1.00 0.00 H new ATOM 0 HA VAL A 33 7.796 -6.298 2.242 1.00 0.00 H new ATOM 0 HB VAL A 33 6.483 -4.119 1.531 1.00 0.00 H new ATOM 0 HG11 VAL A 33 8.554 -2.863 2.065 1.00 0.00 H new ATOM 0 HG12 VAL A 33 8.329 -4.263 3.142 1.00 0.00 H new ATOM 0 HG13 VAL A 33 9.504 -4.346 1.808 1.00 0.00 H new ATOM 0 HG21 VAL A 33 7.716 -2.903 -0.192 1.00 0.00 H new ATOM 0 HG22 VAL A 33 8.643 -4.378 -0.556 1.00 0.00 H new ATOM 0 HG23 VAL A 33 6.887 -4.338 -0.840 1.00 0.00 H new ATOM 487 N SER A 34 5.639 -6.962 -0.095 1.00 0.00 N ATOM 488 CA SER A 34 4.371 -7.627 -0.353 1.00 0.00 C ATOM 489 C SER A 34 4.336 -8.989 0.343 1.00 0.00 C ATOM 490 O SER A 34 3.276 -9.460 0.747 1.00 0.00 O ATOM 491 CB SER A 34 4.181 -7.776 -1.866 1.00 0.00 C ATOM 492 OG SER A 34 3.195 -8.736 -2.181 1.00 0.00 O ATOM 0 H SER A 34 6.228 -6.859 -0.921 1.00 0.00 H new ATOM 0 HA SER A 34 3.553 -7.028 0.048 1.00 0.00 H new ATOM 0 HB2 SER A 34 3.900 -6.813 -2.293 1.00 0.00 H new ATOM 0 HB3 SER A 34 5.127 -8.064 -2.324 1.00 0.00 H new ATOM 0 HG SER A 34 2.310 -8.317 -2.154 1.00 0.00 H new ATOM 498 N ARG A 35 5.500 -9.618 0.467 1.00 0.00 N ATOM 499 CA ARG A 35 5.664 -10.804 1.266 1.00 0.00 C ATOM 500 C ARG A 35 5.193 -10.541 2.676 1.00 0.00 C ATOM 501 O ARG A 35 4.360 -11.246 3.239 1.00 0.00 O ATOM 502 CB ARG A 35 7.130 -11.117 1.314 1.00 0.00 C ATOM 503 CG ARG A 35 7.692 -11.567 0.027 1.00 0.00 C ATOM 504 CD ARG A 35 7.047 -12.855 -0.397 1.00 0.00 C ATOM 505 NE ARG A 35 7.680 -13.437 -1.567 1.00 0.00 N ATOM 506 CZ ARG A 35 8.583 -14.410 -1.500 1.00 0.00 C ATOM 507 NH1 ARG A 35 9.007 -14.843 -0.314 1.00 0.00 N ATOM 508 NH2 ARG A 35 9.063 -14.941 -2.617 1.00 0.00 N ATOM 0 H ARG A 35 6.357 -9.308 0.008 1.00 0.00 H new ATOM 0 HA ARG A 35 5.090 -11.626 0.838 1.00 0.00 H new ATOM 0 HB2 ARG A 35 7.670 -10.229 1.643 1.00 0.00 H new ATOM 0 HB3 ARG A 35 7.301 -11.890 2.063 1.00 0.00 H new ATOM 0 HG2 ARG A 35 7.533 -10.804 -0.735 1.00 0.00 H new ATOM 0 HG3 ARG A 35 8.769 -11.704 0.120 1.00 0.00 H new ATOM 0 HD2 ARG A 35 7.090 -13.567 0.427 1.00 0.00 H new ATOM 0 HD3 ARG A 35 5.993 -12.677 -0.610 1.00 0.00 H new ATOM 0 HE ARG A 35 7.419 -13.081 -2.487 1.00 0.00 H new ATOM 0 HH11 ARG A 35 8.639 -14.428 0.542 1.00 0.00 H new ATOM 0 HH12 ARG A 35 9.700 -15.590 -0.262 1.00 0.00 H new ATOM 0 HH21 ARG A 35 8.739 -14.602 -3.523 1.00 0.00 H new ATOM 0 HH22 ARG A 35 9.756 -15.688 -2.570 1.00 0.00 H new ATOM 522 N LYS A 36 5.803 -9.523 3.228 1.00 0.00 N ATOM 523 CA LYS A 36 5.456 -8.984 4.527 1.00 0.00 C ATOM 524 C LYS A 36 3.973 -8.632 4.596 1.00 0.00 C ATOM 525 O LYS A 36 3.208 -9.162 5.402 1.00 0.00 O ATOM 526 CB LYS A 36 6.292 -7.724 4.729 1.00 0.00 C ATOM 527 CG LYS A 36 7.750 -7.952 4.433 1.00 0.00 C ATOM 528 CD LYS A 36 8.626 -6.794 4.836 1.00 0.00 C ATOM 529 CE LYS A 36 10.083 -7.054 4.476 1.00 0.00 C ATOM 530 NZ LYS A 36 10.973 -5.924 4.862 1.00 0.00 N ATOM 0 H LYS A 36 6.575 -9.031 2.778 1.00 0.00 H new ATOM 0 HA LYS A 36 5.655 -9.723 5.303 1.00 0.00 H new ATOM 0 HB2 LYS A 36 5.912 -6.932 4.084 1.00 0.00 H new ATOM 0 HB3 LYS A 36 6.182 -7.379 5.757 1.00 0.00 H new ATOM 0 HG2 LYS A 36 8.084 -8.850 4.953 1.00 0.00 H new ATOM 0 HG3 LYS A 36 7.873 -8.138 3.366 1.00 0.00 H new ATOM 0 HD2 LYS A 36 8.283 -5.886 4.341 1.00 0.00 H new ATOM 0 HD3 LYS A 36 8.538 -6.625 5.909 1.00 0.00 H new ATOM 0 HE2 LYS A 36 10.420 -7.964 4.972 1.00 0.00 H new ATOM 0 HE3 LYS A 36 10.164 -7.227 3.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 11.966 -6.223 4.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 10.805 -5.118 4.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 10.770 -5.641 5.842 1.00 0.00 H new ATOM 544 N MET A 37 3.612 -7.728 3.715 1.00 0.00 N ATOM 545 CA MET A 37 2.271 -7.134 3.641 1.00 0.00 C ATOM 546 C MET A 37 1.132 -8.139 3.461 1.00 0.00 C ATOM 547 O MET A 37 0.037 -7.914 3.972 1.00 0.00 O ATOM 548 CB MET A 37 2.222 -6.129 2.494 1.00 0.00 C ATOM 549 CG MET A 37 2.980 -4.853 2.778 1.00 0.00 C ATOM 550 SD MET A 37 2.724 -3.609 1.506 1.00 0.00 S ATOM 551 CE MET A 37 4.067 -2.492 1.879 1.00 0.00 C ATOM 0 H MET A 37 4.250 -7.367 3.006 1.00 0.00 H new ATOM 0 HA MET A 37 2.110 -6.658 4.608 1.00 0.00 H new ATOM 0 HB2 MET A 37 2.631 -6.593 1.597 1.00 0.00 H new ATOM 0 HB3 MET A 37 1.182 -5.884 2.280 1.00 0.00 H new ATOM 0 HG2 MET A 37 2.666 -4.453 3.742 1.00 0.00 H new ATOM 0 HG3 MET A 37 4.044 -5.075 2.857 1.00 0.00 H new ATOM 0 HE1 MET A 37 4.525 -2.151 0.951 1.00 0.00 H new ATOM 0 HE2 MET A 37 3.684 -1.634 2.431 1.00 0.00 H new ATOM 0 HE3 MET A 37 4.813 -3.009 2.483 1.00 0.00 H new ATOM 561 N GLN A 38 1.373 -9.230 2.735 1.00 0.00 N ATOM 562 CA GLN A 38 0.300 -10.171 2.388 1.00 0.00 C ATOM 563 C GLN A 38 -0.361 -10.746 3.627 1.00 0.00 C ATOM 564 O GLN A 38 -1.522 -11.143 3.599 1.00 0.00 O ATOM 565 CB GLN A 38 0.827 -11.286 1.481 1.00 0.00 C ATOM 566 CG GLN A 38 1.813 -12.241 2.134 1.00 0.00 C ATOM 567 CD GLN A 38 1.148 -13.385 2.876 1.00 0.00 C ATOM 568 OE1 GLN A 38 0.061 -13.833 2.511 1.00 0.00 O ATOM 569 NE2 GLN A 38 1.806 -13.871 3.915 1.00 0.00 N ATOM 0 H GLN A 38 2.293 -9.486 2.376 1.00 0.00 H new ATOM 0 HA GLN A 38 -0.461 -9.615 1.840 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -0.021 -11.862 1.111 1.00 0.00 H new ATOM 0 HB3 GLN A 38 1.306 -10.831 0.614 1.00 0.00 H new ATOM 0 HG2 GLN A 38 2.472 -12.650 1.368 1.00 0.00 H new ATOM 0 HG3 GLN A 38 2.440 -11.683 2.830 1.00 0.00 H new ATOM 0 HE21 GLN A 38 2.705 -13.469 4.183 1.00 0.00 H new ATOM 0 HE22 GLN A 38 1.415 -14.647 4.448 1.00 0.00 H new ATOM 578 N ALA A 39 0.378 -10.757 4.719 1.00 0.00 N ATOM 579 CA ALA A 39 -0.134 -11.262 5.985 1.00 0.00 C ATOM 580 C ALA A 39 -1.047 -10.245 6.673 1.00 0.00 C ATOM 581 O ALA A 39 -1.323 -10.355 7.869 1.00 0.00 O ATOM 582 CB ALA A 39 1.017 -11.645 6.897 1.00 0.00 C ATOM 0 H ALA A 39 1.340 -10.421 4.758 1.00 0.00 H new ATOM 0 HA ALA A 39 -0.733 -12.148 5.774 1.00 0.00 H new ATOM 0 HB1 ALA A 39 0.623 -12.021 7.841 1.00 0.00 H new ATOM 0 HB2 ALA A 39 1.617 -12.419 6.420 1.00 0.00 H new ATOM 0 HB3 ALA A 39 1.638 -10.770 7.086 1.00 0.00 H new ATOM 588 N SER A 40 -1.519 -9.264 5.914 1.00 0.00 N ATOM 589 CA SER A 40 -2.403 -8.244 6.430 1.00 0.00 C ATOM 590 C SER A 40 -3.592 -8.058 5.491 1.00 0.00 C ATOM 591 O SER A 40 -3.449 -8.018 4.263 1.00 0.00 O ATOM 592 CB SER A 40 -1.670 -6.915 6.587 1.00 0.00 C ATOM 593 OG SER A 40 -0.409 -7.088 7.215 1.00 0.00 O ATOM 0 H SER A 40 -1.296 -9.159 4.924 1.00 0.00 H new ATOM 0 HA SER A 40 -2.756 -8.567 7.409 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.530 -6.457 5.608 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.280 -6.229 7.175 1.00 0.00 H new ATOM 0 HG SER A 40 0.283 -6.637 6.688 1.00 0.00 H new ATOM 599 N PRO A 41 -4.774 -7.944 6.093 1.00 0.00 N ATOM 600 CA PRO A 41 -6.050 -7.815 5.392 1.00 0.00 C ATOM 601 C PRO A 41 -6.089 -6.631 4.466 1.00 0.00 C ATOM 602 O PRO A 41 -6.691 -6.691 3.403 1.00 0.00 O ATOM 603 CB PRO A 41 -7.082 -7.631 6.502 1.00 0.00 C ATOM 604 CG PRO A 41 -6.317 -7.381 7.741 1.00 0.00 C ATOM 605 CD PRO A 41 -4.942 -7.942 7.541 1.00 0.00 C ATOM 0 HA PRO A 41 -6.232 -8.687 4.764 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -7.747 -6.796 6.280 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -7.707 -8.518 6.603 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -6.268 -6.313 7.953 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -6.804 -7.853 8.594 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -4.185 -7.329 8.031 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -4.856 -8.947 7.955 1.00 0.00 H new ATOM 613 N GLU A 42 -5.439 -5.563 4.874 1.00 0.00 N ATOM 614 CA GLU A 42 -5.449 -4.341 4.092 1.00 0.00 C ATOM 615 C GLU A 42 -4.792 -4.525 2.740 1.00 0.00 C ATOM 616 O GLU A 42 -5.330 -4.105 1.714 1.00 0.00 O ATOM 617 CB GLU A 42 -4.786 -3.206 4.846 1.00 0.00 C ATOM 618 CG GLU A 42 -5.728 -2.467 5.772 1.00 0.00 C ATOM 619 CD GLU A 42 -6.368 -3.364 6.810 1.00 0.00 C ATOM 620 OE1 GLU A 42 -5.738 -3.592 7.861 1.00 0.00 O ATOM 621 OE2 GLU A 42 -7.504 -3.824 6.585 1.00 0.00 O ATOM 0 H GLU A 42 -4.899 -5.513 5.738 1.00 0.00 H new ATOM 0 HA GLU A 42 -6.495 -4.085 3.921 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -3.954 -3.603 5.428 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -4.365 -2.501 4.129 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -5.181 -1.671 6.277 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -6.510 -1.991 5.180 1.00 0.00 H new ATOM 628 N TYR A 43 -3.629 -5.147 2.742 1.00 0.00 N ATOM 629 CA TYR A 43 -2.942 -5.452 1.507 1.00 0.00 C ATOM 630 C TYR A 43 -3.800 -6.380 0.650 1.00 0.00 C ATOM 631 O TYR A 43 -3.915 -6.184 -0.559 1.00 0.00 O ATOM 632 CB TYR A 43 -1.570 -6.062 1.811 1.00 0.00 C ATOM 633 CG TYR A 43 -0.970 -6.846 0.659 1.00 0.00 C ATOM 634 CD1 TYR A 43 -1.335 -8.169 0.424 1.00 0.00 C ATOM 635 CD2 TYR A 43 -0.046 -6.261 -0.198 1.00 0.00 C ATOM 636 CE1 TYR A 43 -0.802 -8.880 -0.630 1.00 0.00 C ATOM 637 CE2 TYR A 43 0.493 -6.971 -1.255 1.00 0.00 C ATOM 638 CZ TYR A 43 0.109 -8.278 -1.466 1.00 0.00 C ATOM 639 OH TYR A 43 0.638 -8.987 -2.518 1.00 0.00 O ATOM 0 H TYR A 43 -3.142 -5.450 3.586 1.00 0.00 H new ATOM 0 HA TYR A 43 -2.779 -4.535 0.940 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -0.883 -5.263 2.089 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -1.661 -6.720 2.675 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -2.048 -8.647 1.079 1.00 0.00 H new ATOM 0 HD2 TYR A 43 0.256 -5.237 -0.036 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -1.098 -9.905 -0.798 1.00 0.00 H new ATOM 0 HE2 TYR A 43 1.211 -6.504 -1.912 1.00 0.00 H new ATOM 0 HH TYR A 43 0.558 -8.460 -3.341 1.00 0.00 H new ATOM 649 N GLN A 44 -4.407 -7.379 1.287 1.00 0.00 N ATOM 650 CA GLN A 44 -5.325 -8.290 0.602 1.00 0.00 C ATOM 651 C GLN A 44 -6.447 -7.518 -0.059 1.00 0.00 C ATOM 652 O GLN A 44 -6.576 -7.501 -1.286 1.00 0.00 O ATOM 653 CB GLN A 44 -5.952 -9.256 1.594 1.00 0.00 C ATOM 654 CG GLN A 44 -4.971 -10.179 2.260 1.00 0.00 C ATOM 655 CD GLN A 44 -4.455 -11.257 1.323 1.00 0.00 C ATOM 656 OE1 GLN A 44 -5.150 -11.678 0.398 1.00 0.00 O ATOM 657 NE2 GLN A 44 -3.239 -11.720 1.559 1.00 0.00 N ATOM 0 H GLN A 44 -4.280 -7.580 2.279 1.00 0.00 H new ATOM 0 HA GLN A 44 -4.749 -8.834 -0.147 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -6.473 -8.684 2.361 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -6.703 -9.854 1.077 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -4.130 -9.598 2.638 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -5.446 -10.648 3.121 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -2.693 -11.346 2.335 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -2.847 -12.451 0.965 1.00 0.00 H new ATOM 666 N ASP A 45 -7.261 -6.910 0.793 1.00 0.00 N ATOM 667 CA ASP A 45 -8.400 -6.089 0.379 1.00 0.00 C ATOM 668 C ASP A 45 -8.071 -5.187 -0.802 1.00 0.00 C ATOM 669 O ASP A 45 -8.708 -5.269 -1.849 1.00 0.00 O ATOM 670 CB ASP A 45 -8.892 -5.225 1.546 1.00 0.00 C ATOM 671 CG ASP A 45 -9.940 -5.912 2.404 1.00 0.00 C ATOM 672 OD1 ASP A 45 -11.143 -5.775 2.100 1.00 0.00 O ATOM 673 OD2 ASP A 45 -9.574 -6.569 3.402 1.00 0.00 O ATOM 0 H ASP A 45 -7.151 -6.971 1.805 1.00 0.00 H new ATOM 0 HA ASP A 45 -9.183 -6.781 0.067 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -8.042 -4.954 2.172 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -9.307 -4.297 1.152 1.00 0.00 H new ATOM 678 N TYR A 46 -7.063 -4.346 -0.643 1.00 0.00 N ATOM 679 CA TYR A 46 -6.754 -3.332 -1.647 1.00 0.00 C ATOM 680 C TYR A 46 -6.282 -3.943 -2.951 1.00 0.00 C ATOM 681 O TYR A 46 -6.572 -3.414 -4.025 1.00 0.00 O ATOM 682 CB TYR A 46 -5.724 -2.330 -1.120 1.00 0.00 C ATOM 683 CG TYR A 46 -5.528 -1.142 -2.035 1.00 0.00 C ATOM 684 CD1 TYR A 46 -6.384 -0.049 -1.972 1.00 0.00 C ATOM 685 CD2 TYR A 46 -4.500 -1.118 -2.970 1.00 0.00 C ATOM 686 CE1 TYR A 46 -6.221 1.033 -2.816 1.00 0.00 C ATOM 687 CE2 TYR A 46 -4.329 -0.038 -3.814 1.00 0.00 C ATOM 688 CZ TYR A 46 -5.193 1.033 -3.733 1.00 0.00 C ATOM 689 OH TYR A 46 -5.032 2.107 -4.581 1.00 0.00 O ATOM 0 H TYR A 46 -6.444 -4.342 0.168 1.00 0.00 H new ATOM 0 HA TYR A 46 -7.683 -2.800 -1.853 1.00 0.00 H new ATOM 0 HB2 TYR A 46 -6.040 -1.976 -0.138 1.00 0.00 H new ATOM 0 HB3 TYR A 46 -4.769 -2.838 -0.984 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -7.189 -0.045 -1.252 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -3.824 -1.957 -3.038 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -6.896 1.874 -2.757 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -3.523 -0.033 -4.533 1.00 0.00 H new ATOM 0 HH TYR A 46 -4.261 1.950 -5.165 1.00 0.00 H new ATOM 699 N VAL A 47 -5.577 -5.053 -2.881 1.00 0.00 N ATOM 700 CA VAL A 47 -5.110 -5.686 -4.094 1.00 0.00 C ATOM 701 C VAL A 47 -6.242 -6.467 -4.761 1.00 0.00 C ATOM 702 O VAL A 47 -6.247 -6.674 -5.978 1.00 0.00 O ATOM 703 CB VAL A 47 -3.884 -6.598 -3.839 1.00 0.00 C ATOM 704 CG1 VAL A 47 -3.509 -7.388 -5.084 1.00 0.00 C ATOM 705 CG2 VAL A 47 -2.700 -5.771 -3.363 1.00 0.00 C ATOM 0 H VAL A 47 -5.319 -5.527 -2.015 1.00 0.00 H new ATOM 0 HA VAL A 47 -4.785 -4.896 -4.771 1.00 0.00 H new ATOM 0 HB VAL A 47 -4.156 -7.311 -3.060 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -2.645 -8.017 -4.869 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -4.349 -8.015 -5.384 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -3.264 -6.699 -5.892 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -1.846 -6.425 -3.188 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -2.442 -5.034 -4.123 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -2.962 -5.260 -2.436 1.00 0.00 H new ATOM 715 N TYR A 48 -7.218 -6.864 -3.965 1.00 0.00 N ATOM 716 CA TYR A 48 -8.404 -7.518 -4.466 1.00 0.00 C ATOM 717 C TYR A 48 -9.260 -6.514 -5.230 1.00 0.00 C ATOM 718 O TYR A 48 -9.645 -6.743 -6.379 1.00 0.00 O ATOM 719 CB TYR A 48 -9.157 -8.098 -3.275 1.00 0.00 C ATOM 720 CG TYR A 48 -10.637 -8.250 -3.476 1.00 0.00 C ATOM 721 CD1 TYR A 48 -11.166 -9.311 -4.187 1.00 0.00 C ATOM 722 CD2 TYR A 48 -11.498 -7.317 -2.937 1.00 0.00 C ATOM 723 CE1 TYR A 48 -12.534 -9.437 -4.356 1.00 0.00 C ATOM 724 CE2 TYR A 48 -12.866 -7.429 -3.099 1.00 0.00 C ATOM 725 CZ TYR A 48 -13.381 -8.491 -3.810 1.00 0.00 C ATOM 726 OH TYR A 48 -14.744 -8.606 -3.974 1.00 0.00 O ATOM 0 H TYR A 48 -7.207 -6.740 -2.953 1.00 0.00 H new ATOM 0 HA TYR A 48 -8.146 -8.322 -5.156 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -8.735 -9.075 -3.038 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -8.986 -7.458 -2.409 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -10.505 -10.050 -4.615 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -11.096 -6.484 -2.379 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -12.938 -10.270 -4.912 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -13.527 -6.689 -2.671 1.00 0.00 H new ATOM 0 HH TYR A 48 -15.192 -7.858 -3.526 1.00 0.00 H new ATOM 736 N LEU A 49 -9.537 -5.402 -4.566 1.00 0.00 N ATOM 737 CA LEU A 49 -10.311 -4.305 -5.147 1.00 0.00 C ATOM 738 C LEU A 49 -9.591 -3.724 -6.350 1.00 0.00 C ATOM 739 O LEU A 49 -10.040 -3.846 -7.490 1.00 0.00 O ATOM 740 CB LEU A 49 -10.505 -3.194 -4.116 1.00 0.00 C ATOM 741 CG LEU A 49 -10.956 -3.664 -2.747 1.00 0.00 C ATOM 742 CD1 LEU A 49 -10.719 -2.589 -1.702 1.00 0.00 C ATOM 743 CD2 LEU A 49 -12.421 -4.068 -2.770 1.00 0.00 C ATOM 0 H LEU A 49 -9.233 -5.230 -3.608 1.00 0.00 H new ATOM 0 HA LEU A 49 -11.278 -4.702 -5.455 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -9.566 -2.652 -4.007 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -11.239 -2.486 -4.501 1.00 0.00 H new ATOM 0 HG LEU A 49 -10.363 -4.539 -2.480 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -11.050 -2.949 -0.728 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -9.656 -2.352 -1.659 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -11.280 -1.693 -1.968 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -12.722 -4.402 -1.777 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -13.030 -3.213 -3.066 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -12.564 -4.879 -3.484 1.00 0.00 H new ATOM 755 N GLU A 50 -8.461 -3.103 -6.077 1.00 0.00 N ATOM 756 CA GLU A 50 -7.702 -2.407 -7.109 1.00 0.00 C ATOM 757 C GLU A 50 -6.812 -3.368 -7.882 1.00 0.00 C ATOM 758 O GLU A 50 -7.115 -3.733 -9.018 1.00 0.00 O ATOM 759 CB GLU A 50 -6.857 -1.290 -6.493 1.00 0.00 C ATOM 760 CG GLU A 50 -7.681 -0.166 -5.897 1.00 0.00 C ATOM 761 CD GLU A 50 -8.270 0.750 -6.948 1.00 0.00 C ATOM 762 OE1 GLU A 50 -9.290 0.383 -7.568 1.00 0.00 O ATOM 763 OE2 GLU A 50 -7.710 1.844 -7.161 1.00 0.00 O ATOM 0 H GLU A 50 -8.043 -3.063 -5.147 1.00 0.00 H new ATOM 0 HA GLU A 50 -8.416 -1.968 -7.806 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -6.220 -1.714 -5.717 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -6.198 -0.880 -7.258 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -8.487 -0.590 -5.298 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -7.056 0.418 -5.222 1.00 0.00 H new ATOM 770 N GLY A 51 -5.720 -3.780 -7.263 1.00 0.00 N ATOM 771 CA GLY A 51 -4.805 -4.691 -7.910 1.00 0.00 C ATOM 772 C GLY A 51 -3.393 -4.538 -7.395 1.00 0.00 C ATOM 773 O GLY A 51 -3.080 -3.557 -6.720 1.00 0.00 O ATOM 0 H GLY A 51 -5.450 -3.499 -6.320 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -5.140 -5.716 -7.750 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -4.819 -4.516 -8.986 1.00 0.00 H new ATOM 777 N THR A 52 -2.542 -5.501 -7.715 1.00 0.00 N ATOM 778 CA THR A 52 -1.162 -5.489 -7.256 1.00 0.00 C ATOM 779 C THR A 52 -0.373 -4.366 -7.921 1.00 0.00 C ATOM 780 O THR A 52 0.568 -3.837 -7.342 1.00 0.00 O ATOM 781 CB THR A 52 -0.477 -6.833 -7.550 1.00 0.00 C ATOM 782 OG1 THR A 52 -1.472 -7.814 -7.879 1.00 0.00 O ATOM 783 CG2 THR A 52 0.327 -7.304 -6.347 1.00 0.00 C ATOM 0 H THR A 52 -2.785 -6.305 -8.294 1.00 0.00 H new ATOM 0 HA THR A 52 -1.178 -5.322 -6.179 1.00 0.00 H new ATOM 0 HB THR A 52 0.205 -6.701 -8.390 1.00 0.00 H new ATOM 0 HG1 THR A 52 -1.036 -8.671 -8.068 1.00 0.00 H new ATOM 0 HG21 THR A 52 0.803 -8.257 -6.578 1.00 0.00 H new ATOM 0 HG22 THR A 52 1.092 -6.565 -6.108 1.00 0.00 H new ATOM 0 HG23 THR A 52 -0.337 -7.428 -5.492 1.00 0.00 H new ATOM 791 N GLN A 53 -0.773 -4.002 -9.134 1.00 0.00 N ATOM 792 CA GLN A 53 -0.113 -2.940 -9.874 1.00 0.00 C ATOM 793 C GLN A 53 -0.318 -1.602 -9.195 1.00 0.00 C ATOM 794 O GLN A 53 0.637 -0.909 -8.855 1.00 0.00 O ATOM 795 CB GLN A 53 -0.672 -2.871 -11.290 1.00 0.00 C ATOM 796 CG GLN A 53 -0.465 -4.132 -12.090 1.00 0.00 C ATOM 797 CD GLN A 53 -1.092 -4.056 -13.468 1.00 0.00 C ATOM 798 OE1 GLN A 53 -0.463 -3.616 -14.434 1.00 0.00 O ATOM 799 NE2 GLN A 53 -2.343 -4.480 -13.569 1.00 0.00 N ATOM 0 H GLN A 53 -1.556 -4.432 -9.626 1.00 0.00 H new ATOM 0 HA GLN A 53 0.954 -3.161 -9.906 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -1.739 -2.656 -11.239 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -0.204 -2.038 -11.815 1.00 0.00 H new ATOM 0 HG2 GLN A 53 0.603 -4.323 -12.191 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -0.890 -4.976 -11.547 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -2.829 -4.837 -12.746 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -2.821 -4.450 -14.470 1.00 0.00 H new ATOM 808 N LYS A 54 -1.574 -1.245 -9.027 1.00 0.00 N ATOM 809 CA LYS A 54 -1.941 0.004 -8.367 1.00 0.00 C ATOM 810 C LYS A 54 -1.457 0.059 -6.929 1.00 0.00 C ATOM 811 O LYS A 54 -1.135 1.124 -6.411 1.00 0.00 O ATOM 812 CB LYS A 54 -3.418 0.205 -8.439 1.00 0.00 C ATOM 813 CG LYS A 54 -3.831 0.647 -9.801 1.00 0.00 C ATOM 814 CD LYS A 54 -5.202 1.259 -9.782 1.00 0.00 C ATOM 815 CE LYS A 54 -5.742 1.477 -11.188 1.00 0.00 C ATOM 816 NZ LYS A 54 -7.138 1.986 -11.177 1.00 0.00 N ATOM 0 H LYS A 54 -2.369 -1.803 -9.339 1.00 0.00 H new ATOM 0 HA LYS A 54 -1.443 0.816 -8.897 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -3.928 -0.724 -8.184 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -3.724 0.949 -7.703 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -3.112 1.371 -10.185 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -3.820 -0.205 -10.481 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -5.882 0.612 -9.228 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -5.168 2.212 -9.254 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -5.103 2.185 -11.716 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -5.703 0.538 -11.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -7.466 2.120 -12.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -7.754 1.300 -10.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -7.172 2.895 -10.672 1.00 0.00 H new ATOM 830 N ALA A 55 -1.414 -1.094 -6.296 1.00 0.00 N ATOM 831 CA ALA A 55 -0.853 -1.215 -4.952 1.00 0.00 C ATOM 832 C ALA A 55 0.662 -1.041 -4.994 1.00 0.00 C ATOM 833 O ALA A 55 1.233 -0.402 -4.117 1.00 0.00 O ATOM 834 CB ALA A 55 -1.219 -2.558 -4.345 1.00 0.00 C ATOM 0 H ALA A 55 -1.761 -1.970 -6.687 1.00 0.00 H new ATOM 0 HA ALA A 55 -1.274 -0.429 -4.326 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -0.794 -2.633 -3.344 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -2.304 -2.647 -4.286 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -0.822 -3.359 -4.969 1.00 0.00 H new ATOM 840 N LYS A 56 1.315 -1.605 -6.012 1.00 0.00 N ATOM 841 CA LYS A 56 2.726 -1.384 -6.215 1.00 0.00 C ATOM 842 C LYS A 56 2.999 0.102 -6.426 1.00 0.00 C ATOM 843 O LYS A 56 3.861 0.680 -5.782 1.00 0.00 O ATOM 844 CB LYS A 56 3.210 -2.192 -7.414 1.00 0.00 C ATOM 845 CG LYS A 56 4.705 -2.197 -7.547 1.00 0.00 C ATOM 846 CD LYS A 56 5.148 -3.038 -8.727 1.00 0.00 C ATOM 847 CE LYS A 56 6.662 -3.122 -8.826 1.00 0.00 C ATOM 848 NZ LYS A 56 7.097 -3.819 -10.066 1.00 0.00 N ATOM 0 H LYS A 56 0.879 -2.216 -6.702 1.00 0.00 H new ATOM 0 HA LYS A 56 3.270 -1.713 -5.330 1.00 0.00 H new ATOM 0 HB2 LYS A 56 2.855 -3.218 -7.322 1.00 0.00 H new ATOM 0 HB3 LYS A 56 2.770 -1.783 -8.324 1.00 0.00 H new ATOM 0 HG2 LYS A 56 5.065 -1.176 -7.670 1.00 0.00 H new ATOM 0 HG3 LYS A 56 5.153 -2.585 -6.632 1.00 0.00 H new ATOM 0 HD2 LYS A 56 4.734 -4.042 -8.633 1.00 0.00 H new ATOM 0 HD3 LYS A 56 4.747 -2.613 -9.647 1.00 0.00 H new ATOM 0 HE2 LYS A 56 7.084 -2.117 -8.807 1.00 0.00 H new ATOM 0 HE3 LYS A 56 7.054 -3.649 -7.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 8.136 -3.856 -10.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 6.716 -4.787 -10.072 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 6.744 -3.302 -10.897 1.00 0.00 H new ATOM 862 N LYS A 57 2.247 0.715 -7.331 1.00 0.00 N ATOM 863 CA LYS A 57 2.308 2.131 -7.565 1.00 0.00 C ATOM 864 C LYS A 57 2.064 2.924 -6.283 1.00 0.00 C ATOM 865 O LYS A 57 2.700 3.949 -6.046 1.00 0.00 O ATOM 866 CB LYS A 57 1.259 2.442 -8.618 1.00 0.00 C ATOM 867 CG LYS A 57 1.655 1.949 -9.991 1.00 0.00 C ATOM 868 CD LYS A 57 2.942 2.592 -10.445 1.00 0.00 C ATOM 869 CE LYS A 57 3.410 1.997 -11.738 1.00 0.00 C ATOM 870 NZ LYS A 57 4.436 2.847 -12.398 1.00 0.00 N ATOM 0 H LYS A 57 1.574 0.228 -7.923 1.00 0.00 H new ATOM 0 HA LYS A 57 3.301 2.422 -7.908 1.00 0.00 H new ATOM 0 HB2 LYS A 57 0.313 1.984 -8.330 1.00 0.00 H new ATOM 0 HB3 LYS A 57 1.094 3.519 -8.655 1.00 0.00 H new ATOM 0 HG2 LYS A 57 1.772 0.865 -9.973 1.00 0.00 H new ATOM 0 HG3 LYS A 57 0.861 2.172 -10.704 1.00 0.00 H new ATOM 0 HD2 LYS A 57 2.794 3.665 -10.566 1.00 0.00 H new ATOM 0 HD3 LYS A 57 3.708 2.460 -9.681 1.00 0.00 H new ATOM 0 HE2 LYS A 57 3.824 1.006 -11.553 1.00 0.00 H new ATOM 0 HE3 LYS A 57 2.560 1.868 -12.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 4.735 2.402 -13.289 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 4.034 3.785 -12.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 5.258 2.949 -11.770 1.00 0.00 H new ATOM 884 N LEU A 58 1.155 2.426 -5.460 1.00 0.00 N ATOM 885 CA LEU A 58 0.857 3.029 -4.172 1.00 0.00 C ATOM 886 C LEU A 58 2.074 2.906 -3.242 1.00 0.00 C ATOM 887 O LEU A 58 2.429 3.851 -2.530 1.00 0.00 O ATOM 888 CB LEU A 58 -0.382 2.346 -3.581 1.00 0.00 C ATOM 889 CG LEU A 58 -1.005 3.010 -2.366 1.00 0.00 C ATOM 890 CD1 LEU A 58 -0.777 4.516 -2.380 1.00 0.00 C ATOM 891 CD2 LEU A 58 -2.492 2.726 -2.331 1.00 0.00 C ATOM 0 H LEU A 58 0.604 1.593 -5.666 1.00 0.00 H new ATOM 0 HA LEU A 58 0.643 4.091 -4.290 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -1.141 2.281 -4.361 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -0.113 1.325 -3.312 1.00 0.00 H new ATOM 0 HG LEU A 58 -0.528 2.599 -1.477 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -1.235 4.962 -1.497 1.00 0.00 H new ATOM 0 HD12 LEU A 58 0.293 4.722 -2.377 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -1.226 4.944 -3.277 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -2.933 3.205 -1.457 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -2.959 3.118 -3.234 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -2.656 1.650 -2.276 1.00 0.00 H new ATOM 903 N PHE A 59 2.698 1.731 -3.258 1.00 0.00 N ATOM 904 CA PHE A 59 4.005 1.524 -2.626 1.00 0.00 C ATOM 905 C PHE A 59 4.988 2.612 -3.064 1.00 0.00 C ATOM 906 O PHE A 59 5.569 3.303 -2.229 1.00 0.00 O ATOM 907 CB PHE A 59 4.540 0.121 -2.984 1.00 0.00 C ATOM 908 CG PHE A 59 6.003 -0.113 -2.693 1.00 0.00 C ATOM 909 CD1 PHE A 59 6.476 -0.096 -1.392 1.00 0.00 C ATOM 910 CD2 PHE A 59 6.909 -0.363 -3.724 1.00 0.00 C ATOM 911 CE1 PHE A 59 7.813 -0.322 -1.122 1.00 0.00 C ATOM 912 CE2 PHE A 59 8.243 -0.589 -3.454 1.00 0.00 C ATOM 913 CZ PHE A 59 8.696 -0.569 -2.153 1.00 0.00 C ATOM 0 H PHE A 59 2.317 0.897 -3.706 1.00 0.00 H new ATOM 0 HA PHE A 59 3.894 1.589 -1.544 1.00 0.00 H new ATOM 0 HB2 PHE A 59 3.956 -0.621 -2.439 1.00 0.00 H new ATOM 0 HB3 PHE A 59 4.367 -0.054 -4.046 1.00 0.00 H new ATOM 0 HD1 PHE A 59 5.792 0.096 -0.578 1.00 0.00 H new ATOM 0 HD2 PHE A 59 6.562 -0.380 -4.747 1.00 0.00 H new ATOM 0 HE1 PHE A 59 8.167 -0.305 -0.102 1.00 0.00 H new ATOM 0 HE2 PHE A 59 8.932 -0.782 -4.263 1.00 0.00 H new ATOM 0 HZ PHE A 59 9.740 -0.746 -1.941 1.00 0.00 H new ATOM 923 N LEU A 60 5.136 2.766 -4.379 1.00 0.00 N ATOM 924 CA LEU A 60 6.029 3.770 -4.969 1.00 0.00 C ATOM 925 C LEU A 60 5.741 5.172 -4.445 1.00 0.00 C ATOM 926 O LEU A 60 6.655 5.912 -4.075 1.00 0.00 O ATOM 927 CB LEU A 60 5.874 3.782 -6.488 1.00 0.00 C ATOM 928 CG LEU A 60 6.710 2.792 -7.271 1.00 0.00 C ATOM 929 CD1 LEU A 60 8.189 3.090 -7.123 1.00 0.00 C ATOM 930 CD2 LEU A 60 6.433 1.362 -6.859 1.00 0.00 C ATOM 0 H LEU A 60 4.641 2.200 -5.068 1.00 0.00 H new ATOM 0 HA LEU A 60 7.045 3.495 -4.688 1.00 0.00 H new ATOM 0 HB2 LEU A 60 4.825 3.601 -6.723 1.00 0.00 H new ATOM 0 HB3 LEU A 60 6.112 4.784 -6.845 1.00 0.00 H new ATOM 0 HG LEU A 60 6.426 2.903 -8.318 1.00 0.00 H new ATOM 0 HD11 LEU A 60 8.766 2.364 -7.696 1.00 0.00 H new ATOM 0 HD12 LEU A 60 8.397 4.093 -7.495 1.00 0.00 H new ATOM 0 HD13 LEU A 60 8.469 3.028 -6.071 1.00 0.00 H new ATOM 0 HD21 LEU A 60 7.055 0.687 -7.447 1.00 0.00 H new ATOM 0 HD22 LEU A 60 6.662 1.237 -5.801 1.00 0.00 H new ATOM 0 HD23 LEU A 60 5.382 1.130 -7.032 1.00 0.00 H new ATOM 942 N GLN A 61 4.474 5.550 -4.477 1.00 0.00 N ATOM 943 CA GLN A 61 4.037 6.848 -3.952 1.00 0.00 C ATOM 944 C GLN A 61 4.537 7.066 -2.543 1.00 0.00 C ATOM 945 O GLN A 61 5.212 8.055 -2.253 1.00 0.00 O ATOM 946 CB GLN A 61 2.516 6.942 -3.928 1.00 0.00 C ATOM 947 CG GLN A 61 1.864 6.820 -5.267 1.00 0.00 C ATOM 948 CD GLN A 61 0.366 6.927 -5.199 1.00 0.00 C ATOM 949 OE1 GLN A 61 -0.192 7.554 -4.296 1.00 0.00 O ATOM 950 NE2 GLN A 61 -0.296 6.341 -6.171 1.00 0.00 N ATOM 0 H GLN A 61 3.721 4.979 -4.861 1.00 0.00 H new ATOM 0 HA GLN A 61 4.451 7.609 -4.614 1.00 0.00 H new ATOM 0 HB2 GLN A 61 2.127 6.160 -3.276 1.00 0.00 H new ATOM 0 HB3 GLN A 61 2.231 7.896 -3.485 1.00 0.00 H new ATOM 0 HG2 GLN A 61 2.249 7.598 -5.926 1.00 0.00 H new ATOM 0 HG3 GLN A 61 2.135 5.863 -5.712 1.00 0.00 H new ATOM 0 HE21 GLN A 61 0.208 5.833 -6.897 1.00 0.00 H new ATOM 0 HE22 GLN A 61 -1.314 6.394 -6.199 1.00 0.00 H new ATOM 959 N HIS A 62 4.180 6.151 -1.667 1.00 0.00 N ATOM 960 CA HIS A 62 4.609 6.243 -0.280 1.00 0.00 C ATOM 961 C HIS A 62 6.117 6.259 -0.191 1.00 0.00 C ATOM 962 O HIS A 62 6.672 6.937 0.659 1.00 0.00 O ATOM 963 CB HIS A 62 4.089 5.098 0.573 1.00 0.00 C ATOM 964 CG HIS A 62 4.315 5.357 2.008 1.00 0.00 C ATOM 965 ND1 HIS A 62 3.803 6.310 2.817 1.00 0.00 N flip ATOM 966 CD2 HIS A 62 5.197 4.640 2.764 1.00 0.00 C flip ATOM 967 CE1 HIS A 62 4.388 6.158 4.038 1.00 0.00 C flip ATOM 968 NE2 HIS A 62 5.220 5.138 3.969 1.00 0.00 N flip ATOM 0 H HIS A 62 3.599 5.341 -1.883 1.00 0.00 H new ATOM 0 HA HIS A 62 4.192 7.174 0.105 1.00 0.00 H new ATOM 0 HB2 HIS A 62 3.024 4.959 0.389 1.00 0.00 H new ATOM 0 HB3 HIS A 62 4.586 4.172 0.285 1.00 0.00 H new ATOM 0 HD1 HIS A 62 3.108 7.012 2.562 1.00 0.00 H new ATOM 0 HD2 HIS A 62 5.780 3.798 2.420 1.00 0.00 H new ATOM 0 HE1 HIS A 62 4.202 6.767 4.910 1.00 0.00 H new ATOM 977 N ILE A 63 6.763 5.490 -1.049 1.00 0.00 N ATOM 978 CA ILE A 63 8.212 5.538 -1.165 1.00 0.00 C ATOM 979 C ILE A 63 8.665 6.973 -1.302 1.00 0.00 C ATOM 980 O ILE A 63 9.481 7.436 -0.526 1.00 0.00 O ATOM 981 CB ILE A 63 8.726 4.716 -2.356 1.00 0.00 C ATOM 982 CG1 ILE A 63 8.540 3.242 -2.057 1.00 0.00 C ATOM 983 CG2 ILE A 63 10.188 5.023 -2.663 1.00 0.00 C ATOM 984 CD1 ILE A 63 9.103 2.823 -0.726 1.00 0.00 C ATOM 0 H ILE A 63 6.309 4.825 -1.676 1.00 0.00 H new ATOM 0 HA ILE A 63 8.629 5.099 -0.259 1.00 0.00 H new ATOM 0 HB ILE A 63 8.151 4.987 -3.241 1.00 0.00 H new ATOM 0 HG12 ILE A 63 7.476 3.006 -2.083 1.00 0.00 H new ATOM 0 HG13 ILE A 63 9.016 2.657 -2.844 1.00 0.00 H new ATOM 0 HG21 ILE A 63 10.516 4.422 -3.511 1.00 0.00 H new ATOM 0 HG22 ILE A 63 10.295 6.081 -2.904 1.00 0.00 H new ATOM 0 HG23 ILE A 63 10.800 4.786 -1.793 1.00 0.00 H new ATOM 0 HD11 ILE A 63 8.934 1.756 -0.579 1.00 0.00 H new ATOM 0 HD12 ILE A 63 10.173 3.027 -0.703 1.00 0.00 H new ATOM 0 HD13 ILE A 63 8.610 3.381 0.070 1.00 0.00 H new ATOM 996 N HIS A 64 8.050 7.684 -2.235 1.00 0.00 N ATOM 997 CA HIS A 64 8.351 9.086 -2.482 1.00 0.00 C ATOM 998 C HIS A 64 8.091 9.876 -1.224 1.00 0.00 C ATOM 999 O HIS A 64 8.847 10.762 -0.879 1.00 0.00 O ATOM 1000 CB HIS A 64 7.447 9.574 -3.630 1.00 0.00 C ATOM 1001 CG HIS A 64 7.320 11.042 -3.783 1.00 0.00 C ATOM 1002 ND1 HIS A 64 7.020 11.810 -2.723 1.00 0.00 N ATOM 1003 CD2 HIS A 64 7.461 11.874 -4.839 1.00 0.00 C ATOM 1004 CE1 HIS A 64 6.977 13.073 -3.079 1.00 0.00 C ATOM 1005 NE2 HIS A 64 7.237 13.148 -4.371 1.00 0.00 N ATOM 0 H HIS A 64 7.326 7.304 -2.844 1.00 0.00 H new ATOM 0 HA HIS A 64 9.396 9.219 -2.762 1.00 0.00 H new ATOM 0 HB2 HIS A 64 7.829 9.164 -4.565 1.00 0.00 H new ATOM 0 HB3 HIS A 64 6.451 9.157 -3.482 1.00 0.00 H new ATOM 0 HD2 HIS A 64 7.703 11.593 -5.853 1.00 0.00 H new ATOM 0 HE1 HIS A 64 6.765 13.907 -2.427 1.00 0.00 H new ATOM 0 HE2 HIS A 64 7.267 14.003 -4.926 1.00 0.00 H new ATOM 1014 N ARG A 65 6.979 9.595 -0.593 1.00 0.00 N ATOM 1015 CA ARG A 65 6.603 10.268 0.626 1.00 0.00 C ATOM 1016 C ARG A 65 7.653 10.080 1.713 1.00 0.00 C ATOM 1017 O ARG A 65 8.048 11.023 2.393 1.00 0.00 O ATOM 1018 CB ARG A 65 5.295 9.749 1.060 1.00 0.00 C ATOM 1019 CG ARG A 65 4.229 9.994 0.040 1.00 0.00 C ATOM 1020 CD ARG A 65 2.922 9.458 0.534 1.00 0.00 C ATOM 1021 NE ARG A 65 1.990 9.154 -0.554 1.00 0.00 N ATOM 1022 CZ ARG A 65 0.832 8.519 -0.381 1.00 0.00 C ATOM 1023 NH1 ARG A 65 0.428 8.172 0.834 1.00 0.00 N ATOM 1024 NH2 ARG A 65 0.059 8.242 -1.420 1.00 0.00 N ATOM 0 H ARG A 65 6.309 8.894 -0.909 1.00 0.00 H new ATOM 0 HA ARG A 65 6.533 11.340 0.440 1.00 0.00 H new ATOM 0 HB2 ARG A 65 5.375 8.679 1.251 1.00 0.00 H new ATOM 0 HB3 ARG A 65 5.012 10.221 2.001 1.00 0.00 H new ATOM 0 HG2 ARG A 65 4.142 11.062 -0.160 1.00 0.00 H new ATOM 0 HG3 ARG A 65 4.497 9.514 -0.902 1.00 0.00 H new ATOM 0 HD2 ARG A 65 3.101 8.555 1.117 1.00 0.00 H new ATOM 0 HD3 ARG A 65 2.466 10.185 1.206 1.00 0.00 H new ATOM 0 HE ARG A 65 2.242 9.445 -1.498 1.00 0.00 H new ATOM 0 HH11 ARG A 65 1.006 8.391 1.646 1.00 0.00 H new ATOM 0 HH12 ARG A 65 -0.460 7.686 0.957 1.00 0.00 H new ATOM 0 HH21 ARG A 65 0.349 8.515 -2.359 1.00 0.00 H new ATOM 0 HH22 ARG A 65 -0.827 7.755 -1.281 1.00 0.00 H new ATOM 1038 N LEU A 66 8.071 8.835 1.857 1.00 0.00 N ATOM 1039 CA LEU A 66 9.207 8.450 2.700 1.00 0.00 C ATOM 1040 C LEU A 66 10.432 9.251 2.338 1.00 0.00 C ATOM 1041 O LEU A 66 11.157 9.755 3.195 1.00 0.00 O ATOM 1042 CB LEU A 66 9.486 6.968 2.482 1.00 0.00 C ATOM 1043 CG LEU A 66 8.360 6.070 2.900 1.00 0.00 C ATOM 1044 CD1 LEU A 66 8.605 4.651 2.433 1.00 0.00 C ATOM 1045 CD2 LEU A 66 8.210 6.121 4.398 1.00 0.00 C ATOM 0 H LEU A 66 7.629 8.045 1.387 1.00 0.00 H new ATOM 0 HA LEU A 66 8.966 8.645 3.745 1.00 0.00 H new ATOM 0 HB2 LEU A 66 9.699 6.800 1.426 1.00 0.00 H new ATOM 0 HB3 LEU A 66 10.383 6.692 3.036 1.00 0.00 H new ATOM 0 HG LEU A 66 7.436 6.416 2.437 1.00 0.00 H new ATOM 0 HD11 LEU A 66 7.776 4.016 2.747 1.00 0.00 H new ATOM 0 HD12 LEU A 66 8.683 4.634 1.346 1.00 0.00 H new ATOM 0 HD13 LEU A 66 9.532 4.279 2.869 1.00 0.00 H new ATOM 0 HD21 LEU A 66 7.392 5.469 4.704 1.00 0.00 H new ATOM 0 HD22 LEU A 66 9.135 5.787 4.868 1.00 0.00 H new ATOM 0 HD23 LEU A 66 7.994 7.144 4.707 1.00 0.00 H new ATOM 1057 N LYS A 67 10.653 9.326 1.049 1.00 0.00 N ATOM 1058 CA LYS A 67 11.712 10.115 0.479 1.00 0.00 C ATOM 1059 C LYS A 67 11.560 11.580 0.867 1.00 0.00 C ATOM 1060 O LYS A 67 12.478 12.196 1.403 1.00 0.00 O ATOM 1061 CB LYS A 67 11.656 9.950 -1.037 1.00 0.00 C ATOM 1062 CG LYS A 67 11.782 8.525 -1.476 1.00 0.00 C ATOM 1063 CD LYS A 67 12.213 8.389 -2.916 1.00 0.00 C ATOM 1064 CE LYS A 67 11.524 9.380 -3.841 1.00 0.00 C ATOM 1065 NZ LYS A 67 11.718 9.023 -5.273 1.00 0.00 N ATOM 0 H LYS A 67 10.091 8.831 0.356 1.00 0.00 H new ATOM 0 HA LYS A 67 12.677 9.778 0.858 1.00 0.00 H new ATOM 0 HB2 LYS A 67 10.714 10.356 -1.406 1.00 0.00 H new ATOM 0 HB3 LYS A 67 12.456 10.536 -1.490 1.00 0.00 H new ATOM 0 HG2 LYS A 67 12.503 8.016 -0.837 1.00 0.00 H new ATOM 0 HG3 LYS A 67 10.824 8.022 -1.340 1.00 0.00 H new ATOM 0 HD2 LYS A 67 13.292 8.530 -2.981 1.00 0.00 H new ATOM 0 HD3 LYS A 67 12.003 7.376 -3.258 1.00 0.00 H new ATOM 0 HE2 LYS A 67 10.458 9.409 -3.614 1.00 0.00 H new ATOM 0 HE3 LYS A 67 11.916 10.381 -3.659 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 11.234 9.721 -5.873 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 12.734 9.020 -5.495 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 11.321 8.078 -5.452 1.00 0.00 H new