USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 254 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 6 ASN : amide:sc= 0.586! C(o=0.59!,f=-9.7!) USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 GLN : amide:sc= -9.86! C(o=-9.9!,f=-4.8!) USER MOD Single : A 18 LYS NZ :NH3+ -155:sc= -5.68! (180deg=-7.03!) USER MOD Single : A 22 LYS NZ :NH3+ 165:sc= -0.0429 (180deg=-0.133) USER MOD Single : A 26 LYS NZ :NH3+ 151:sc= -2.58! (180deg=-4.79!) USER MOD ----------------------------------------------------------------- ATOM 27 N TRP A 2 -2.220 4.163 8.896 1.00 0.00 N ATOM 28 CA TRP A 2 -2.393 4.327 7.458 1.00 0.00 C ATOM 29 C TRP A 2 -1.434 3.416 6.696 1.00 0.00 C ATOM 30 O TRP A 2 -0.379 3.050 7.215 1.00 0.00 O ATOM 31 CB TRP A 2 -2.118 5.779 7.065 1.00 0.00 C ATOM 32 CG TRP A 2 -3.244 6.713 7.323 1.00 0.00 C ATOM 33 CD1 TRP A 2 -3.353 7.574 8.353 1.00 0.00 C ATOM 34 CD2 TRP A 2 -4.397 6.893 6.517 1.00 0.00 C ATOM 35 NE1 TRP A 2 -4.530 8.282 8.259 1.00 0.00 N ATOM 36 CE2 TRP A 2 -5.191 7.876 7.127 1.00 0.00 C ATOM 37 CE3 TRP A 2 -4.829 6.307 5.341 1.00 0.00 C ATOM 38 CZ2 TRP A 2 -6.408 8.286 6.587 1.00 0.00 C ATOM 39 CZ3 TRP A 2 -6.031 6.706 4.797 1.00 0.00 C ATOM 40 CH2 TRP A 2 -6.813 7.690 5.420 1.00 0.00 C ATOM 0 HA TRP A 2 -3.419 4.061 7.203 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -1.241 6.129 7.609 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -1.870 5.814 6.004 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -2.622 7.692 9.139 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -4.855 8.988 8.919 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -4.233 5.548 4.856 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -7.009 9.043 7.068 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -6.376 6.255 3.878 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -7.751 7.984 4.973 1.00 0.00 H new ATOM 51 N PHE A 3 -1.789 3.082 5.453 1.00 0.00 N ATOM 52 CA PHE A 3 -0.934 2.238 4.609 1.00 0.00 C ATOM 53 C PHE A 3 -1.547 1.948 3.247 1.00 0.00 C ATOM 54 O PHE A 3 -2.655 2.371 2.939 1.00 0.00 O ATOM 55 CB PHE A 3 -0.547 0.947 5.301 1.00 0.00 C ATOM 56 CG PHE A 3 -1.650 -0.080 5.360 1.00 0.00 C ATOM 57 CD1 PHE A 3 -2.918 0.219 5.843 1.00 0.00 C ATOM 58 CD2 PHE A 3 -1.419 -1.348 4.864 1.00 0.00 C ATOM 59 CE1 PHE A 3 -3.914 -0.732 5.821 1.00 0.00 C ATOM 60 CE2 PHE A 3 -2.408 -2.306 4.851 1.00 0.00 C ATOM 61 CZ PHE A 3 -3.664 -1.993 5.327 1.00 0.00 C ATOM 0 H PHE A 3 -2.657 3.380 5.009 1.00 0.00 H new ATOM 0 HA PHE A 3 -0.028 2.819 4.440 1.00 0.00 H new ATOM 0 HB2 PHE A 3 0.309 0.514 4.784 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -0.224 1.175 6.317 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -3.124 1.203 6.238 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -0.441 -1.594 4.478 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -4.898 -0.487 6.194 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -2.202 -3.296 4.471 1.00 0.00 H new ATOM 0 HZ PHE A 3 -4.449 -2.734 5.312 1.00 0.00 H new ATOM 71 N TYR A 4 -0.736 1.305 2.413 1.00 0.00 N ATOM 72 CA TYR A 4 -1.033 1.025 1.045 1.00 0.00 C ATOM 73 C TYR A 4 -1.303 -0.479 0.830 1.00 0.00 C ATOM 74 O TYR A 4 -1.009 -1.299 1.703 1.00 0.00 O ATOM 75 CB TYR A 4 0.227 1.516 0.292 1.00 0.00 C ATOM 76 CG TYR A 4 1.159 2.514 1.044 1.00 0.00 C ATOM 77 CD1 TYR A 4 0.622 3.379 1.990 1.00 0.00 C ATOM 78 CD2 TYR A 4 2.552 2.657 0.768 1.00 0.00 C ATOM 79 CE1 TYR A 4 1.362 4.306 2.635 1.00 0.00 C ATOM 80 CE2 TYR A 4 3.286 3.615 1.419 1.00 0.00 C ATOM 81 CZ TYR A 4 2.695 4.439 2.350 1.00 0.00 C ATOM 82 OH TYR A 4 3.445 5.396 2.995 1.00 0.00 O ATOM 0 H TYR A 4 0.179 0.958 2.700 1.00 0.00 H new ATOM 0 HA TYR A 4 -1.938 1.518 0.690 1.00 0.00 H new ATOM 0 HB2 TYR A 4 0.818 0.643 0.017 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -0.096 1.988 -0.636 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -0.431 3.307 2.219 1.00 0.00 H new ATOM 0 HD2 TYR A 4 3.028 2.010 0.046 1.00 0.00 H new ATOM 0 HE1 TYR A 4 0.902 4.943 3.376 1.00 0.00 H new ATOM 0 HE2 TYR A 4 4.338 3.724 1.199 1.00 0.00 H new ATOM 0 HH TYR A 4 4.371 5.355 2.677 1.00 0.00 H new ATOM 92 N PHE A 5 -1.889 -0.842 -0.312 1.00 0.00 N ATOM 93 CA PHE A 5 -2.192 -2.240 -0.590 1.00 0.00 C ATOM 94 C PHE A 5 -2.139 -2.547 -2.077 1.00 0.00 C ATOM 95 O PHE A 5 -2.704 -1.807 -2.865 1.00 0.00 O ATOM 96 CB PHE A 5 -3.578 -2.568 -0.101 1.00 0.00 C ATOM 97 CG PHE A 5 -3.897 -4.010 -0.292 1.00 0.00 C ATOM 98 CD1 PHE A 5 -3.157 -4.994 0.344 1.00 0.00 C ATOM 99 CD2 PHE A 5 -4.915 -4.382 -1.151 1.00 0.00 C ATOM 100 CE1 PHE A 5 -3.433 -6.324 0.114 1.00 0.00 C ATOM 101 CE2 PHE A 5 -5.198 -5.700 -1.376 1.00 0.00 C ATOM 102 CZ PHE A 5 -4.459 -6.671 -0.751 1.00 0.00 C ATOM 0 H PHE A 5 -2.160 -0.192 -1.050 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.440 -2.839 -0.076 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -3.662 -2.312 0.955 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -4.307 -1.959 -0.635 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -2.362 -4.718 1.021 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -5.495 -3.620 -1.651 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -2.853 -7.092 0.605 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -6.001 -5.976 -2.044 1.00 0.00 H new ATOM 0 HZ PHE A 5 -4.678 -7.713 -0.934 1.00 0.00 H new ATOM 112 N ASN A 6 -1.511 -3.665 -2.461 1.00 0.00 N ATOM 113 CA ASN A 6 -1.439 -4.031 -3.863 1.00 0.00 C ATOM 114 C ASN A 6 -2.403 -5.175 -4.109 1.00 0.00 C ATOM 115 O ASN A 6 -2.350 -6.199 -3.439 1.00 0.00 O ATOM 116 CB ASN A 6 0.002 -4.419 -4.243 1.00 0.00 C ATOM 117 CG ASN A 6 0.172 -4.649 -5.756 1.00 0.00 C ATOM 118 OD1 ASN A 6 -0.134 -5.733 -6.239 1.00 0.00 O ATOM 119 ND2 ASN A 6 0.652 -3.649 -6.535 1.00 0.00 N ATOM 0 H ASN A 6 -1.054 -4.318 -1.824 1.00 0.00 H new ATOM 0 HA ASN A 6 -1.720 -3.184 -4.489 1.00 0.00 H new ATOM 0 HB2 ASN A 6 0.684 -3.632 -3.920 1.00 0.00 H new ATOM 0 HB3 ASN A 6 0.284 -5.325 -3.707 1.00 0.00 H new ATOM 0 HD21 ASN A 6 0.763 -3.793 -7.539 1.00 0.00 H new ATOM 0 HD22 ASN A 6 0.902 -2.753 -6.118 1.00 0.00 H new ATOM 126 N ARG A 7 -3.311 -4.969 -5.038 1.00 0.00 N ATOM 127 CA ARG A 7 -4.332 -5.958 -5.349 1.00 0.00 C ATOM 128 C ARG A 7 -3.811 -7.098 -6.231 1.00 0.00 C ATOM 129 O ARG A 7 -4.395 -8.183 -6.258 1.00 0.00 O ATOM 130 CB ARG A 7 -5.484 -5.247 -6.039 1.00 0.00 C ATOM 131 CG ARG A 7 -5.304 -5.154 -7.530 1.00 0.00 C ATOM 132 CD ARG A 7 -6.616 -4.862 -8.255 1.00 0.00 C ATOM 133 NE ARG A 7 -6.437 -4.867 -9.723 1.00 0.00 N ATOM 134 CZ ARG A 7 -7.345 -4.397 -10.583 1.00 0.00 C ATOM 135 NH1 ARG A 7 -8.493 -3.886 -10.143 1.00 0.00 N ATOM 136 NH2 ARG A 7 -7.103 -4.439 -11.889 1.00 0.00 N ATOM 0 H ARG A 7 -3.367 -4.119 -5.598 1.00 0.00 H new ATOM 0 HA ARG A 7 -4.656 -6.420 -4.416 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -6.413 -5.775 -5.822 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -5.584 -4.243 -5.627 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.583 -4.369 -7.758 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.886 -6.089 -7.902 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -7.361 -5.607 -7.976 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -7.000 -3.893 -7.938 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.571 -5.251 -10.100 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -8.685 -3.851 -9.142 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -9.180 -3.530 -10.807 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -6.226 -4.829 -12.233 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -7.795 -4.081 -12.548 1.00 0.00 H new ATOM 150 N ILE A 8 -2.734 -6.839 -6.967 1.00 0.00 N ATOM 151 CA ILE A 8 -2.159 -7.836 -7.872 1.00 0.00 C ATOM 152 C ILE A 8 -1.260 -8.826 -7.124 1.00 0.00 C ATOM 153 O ILE A 8 -1.358 -10.037 -7.331 1.00 0.00 O ATOM 154 CB ILE A 8 -1.341 -7.155 -9.012 1.00 0.00 C ATOM 155 CG1 ILE A 8 -2.214 -6.194 -9.863 1.00 0.00 C ATOM 156 CG2 ILE A 8 -0.644 -8.194 -9.889 1.00 0.00 C ATOM 157 CD1 ILE A 8 -2.686 -6.756 -11.194 1.00 0.00 C ATOM 0 H ILE A 8 -2.240 -5.947 -6.956 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.994 -8.384 -8.308 1.00 0.00 H new ATOM 0 HB ILE A 8 -0.572 -6.548 -8.535 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -3.088 -5.908 -9.277 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -1.645 -5.284 -10.052 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -0.082 -7.689 -10.675 1.00 0.00 H new ATOM 0 HG22 ILE A 8 0.038 -8.787 -9.279 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -1.390 -8.849 -10.340 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -3.287 -6.009 -11.712 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -1.822 -7.015 -11.807 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -3.287 -7.648 -11.020 1.00 0.00 H new ATOM 169 N THR A 9 -0.380 -8.307 -6.270 1.00 0.00 N ATOM 170 CA THR A 9 0.546 -9.142 -5.505 1.00 0.00 C ATOM 171 C THR A 9 0.103 -9.321 -4.060 1.00 0.00 C ATOM 172 O THR A 9 0.530 -10.252 -3.375 1.00 0.00 O ATOM 173 CB THR A 9 1.939 -8.526 -5.544 1.00 0.00 C ATOM 174 OG1 THR A 9 1.997 -7.343 -4.762 1.00 0.00 O ATOM 175 CG2 THR A 9 2.368 -8.174 -6.944 1.00 0.00 C ATOM 0 H THR A 9 -0.288 -7.307 -6.089 1.00 0.00 H new ATOM 0 HA THR A 9 0.557 -10.129 -5.967 1.00 0.00 H new ATOM 0 HB THR A 9 2.611 -9.283 -5.141 1.00 0.00 H new ATOM 0 HG1 THR A 9 2.902 -6.968 -4.802 1.00 0.00 H new ATOM 0 HG21 THR A 9 3.367 -7.738 -6.920 1.00 0.00 H new ATOM 0 HG22 THR A 9 2.380 -9.074 -7.558 1.00 0.00 H new ATOM 0 HG23 THR A 9 1.668 -7.454 -7.369 1.00 0.00 H new ATOM 183 N GLY A 10 -0.755 -8.424 -3.619 1.00 0.00 N ATOM 184 CA GLY A 10 -1.267 -8.464 -2.262 1.00 0.00 C ATOM 185 C GLY A 10 -0.172 -8.323 -1.202 1.00 0.00 C ATOM 186 O GLY A 10 -0.281 -8.937 -0.139 1.00 0.00 O ATOM 0 H GLY A 10 -1.115 -7.654 -4.183 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.996 -7.664 -2.131 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.795 -9.405 -2.107 1.00 0.00 H new ATOM 190 N LYS A 11 0.918 -7.571 -1.489 1.00 0.00 N ATOM 191 CA LYS A 11 2.014 -7.460 -0.542 1.00 0.00 C ATOM 192 C LYS A 11 2.225 -6.059 0.047 1.00 0.00 C ATOM 193 O LYS A 11 3.301 -5.473 -0.093 1.00 0.00 O ATOM 194 CB LYS A 11 3.292 -7.945 -1.219 1.00 0.00 C ATOM 195 CG LYS A 11 3.151 -9.280 -1.934 1.00 0.00 C ATOM 196 CD LYS A 11 3.345 -10.455 -0.987 1.00 0.00 C ATOM 197 CE LYS A 11 4.787 -10.566 -0.513 1.00 0.00 C ATOM 198 NZ LYS A 11 5.563 -11.556 -1.311 1.00 0.00 N ATOM 0 H LYS A 11 1.046 -7.048 -2.355 1.00 0.00 H new ATOM 0 HA LYS A 11 1.749 -8.083 0.312 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.617 -7.193 -1.938 1.00 0.00 H new ATOM 0 HB3 LYS A 11 4.078 -8.029 -0.469 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.165 -9.343 -2.393 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.882 -9.339 -2.740 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.687 -10.340 -0.126 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.055 -11.378 -1.489 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.267 -9.590 -0.581 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.802 -10.856 0.538 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.539 -11.600 -0.955 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.121 -12.493 -1.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.572 -11.267 -2.310 1.00 0.00 H new ATOM 212 N ARG A 12 1.207 -5.571 0.754 1.00 0.00 N ATOM 213 CA ARG A 12 1.242 -4.286 1.442 1.00 0.00 C ATOM 214 C ARG A 12 2.652 -4.060 2.041 1.00 0.00 C ATOM 215 O ARG A 12 3.283 -4.992 2.546 1.00 0.00 O ATOM 216 CB ARG A 12 0.129 -4.246 2.518 1.00 0.00 C ATOM 217 CG ARG A 12 0.334 -5.209 3.678 1.00 0.00 C ATOM 218 CD ARG A 12 0.108 -4.532 5.022 1.00 0.00 C ATOM 219 NE ARG A 12 -1.037 -5.094 5.741 1.00 0.00 N ATOM 220 CZ ARG A 12 -1.452 -4.665 6.936 1.00 0.00 C ATOM 221 NH1 ARG A 12 -0.820 -3.671 7.555 1.00 0.00 N ATOM 222 NH2 ARG A 12 -2.505 -5.233 7.514 1.00 0.00 N ATOM 0 H ARG A 12 0.322 -6.066 0.865 1.00 0.00 H new ATOM 0 HA ARG A 12 1.050 -3.472 0.743 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.060 -3.232 2.913 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -0.826 -4.469 2.042 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -0.350 -6.052 3.576 1.00 0.00 H new ATOM 0 HG3 ARG A 12 1.346 -5.613 3.640 1.00 0.00 H new ATOM 0 HD2 ARG A 12 1.004 -4.635 5.634 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.051 -3.465 4.867 1.00 0.00 H new ATOM 0 HE ARG A 12 -1.549 -5.860 5.303 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -0.011 -3.230 7.117 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -1.144 -3.350 8.467 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -2.995 -5.995 7.045 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -2.824 -4.907 8.426 1.00 0.00 H new ATOM 236 N GLN A 13 3.157 -2.842 1.891 1.00 0.00 N ATOM 237 CA GLN A 13 4.505 -2.465 2.293 1.00 0.00 C ATOM 238 C GLN A 13 4.572 -1.089 2.938 1.00 0.00 C ATOM 239 O GLN A 13 4.724 -0.091 2.259 1.00 0.00 O ATOM 240 CB GLN A 13 5.280 -2.349 1.040 1.00 0.00 C ATOM 241 CG GLN A 13 6.546 -3.077 1.045 1.00 0.00 C ATOM 242 CD GLN A 13 7.169 -3.156 -0.332 1.00 0.00 C ATOM 243 OE1 GLN A 13 7.783 -4.161 -0.690 1.00 0.00 O ATOM 244 NE2 GLN A 13 7.015 -2.092 -1.119 1.00 0.00 N ATOM 0 H GLN A 13 2.629 -2.073 1.478 1.00 0.00 H new ATOM 0 HA GLN A 13 4.869 -3.204 3.007 1.00 0.00 H new ATOM 0 HB2 GLN A 13 4.669 -2.713 0.214 1.00 0.00 H new ATOM 0 HB3 GLN A 13 5.481 -1.295 0.848 1.00 0.00 H new ATOM 0 HG2 GLN A 13 7.241 -2.588 1.728 1.00 0.00 H new ATOM 0 HG3 GLN A 13 6.381 -4.085 1.425 1.00 0.00 H new ATOM 0 HE21 GLN A 13 6.499 -1.279 -0.783 1.00 0.00 H new ATOM 0 HE22 GLN A 13 7.414 -2.090 -2.058 1.00 0.00 H new ATOM 253 N PHE A 14 4.480 -1.029 4.226 1.00 0.00 N ATOM 254 CA PHE A 14 4.506 0.273 4.946 1.00 0.00 C ATOM 255 C PHE A 14 5.516 1.228 4.317 1.00 0.00 C ATOM 256 O PHE A 14 5.339 2.447 4.382 1.00 0.00 O ATOM 257 CB PHE A 14 4.833 0.118 6.446 1.00 0.00 C ATOM 258 CG PHE A 14 4.389 1.291 7.273 1.00 0.00 C ATOM 259 CD1 PHE A 14 3.056 1.662 7.312 1.00 0.00 C ATOM 260 CD2 PHE A 14 5.305 2.030 8.006 1.00 0.00 C ATOM 261 CE1 PHE A 14 2.646 2.740 8.062 1.00 0.00 C ATOM 262 CE2 PHE A 14 4.898 3.110 8.758 1.00 0.00 C ATOM 263 CZ PHE A 14 3.568 3.464 8.785 1.00 0.00 C ATOM 0 H PHE A 14 4.385 -1.845 4.831 1.00 0.00 H new ATOM 0 HA PHE A 14 3.500 0.683 4.857 1.00 0.00 H new ATOM 0 HB2 PHE A 14 4.355 -0.786 6.824 1.00 0.00 H new ATOM 0 HB3 PHE A 14 5.908 -0.016 6.565 1.00 0.00 H new ATOM 0 HD1 PHE A 14 2.329 1.098 6.747 1.00 0.00 H new ATOM 0 HD2 PHE A 14 6.349 1.756 7.987 1.00 0.00 H new ATOM 0 HE1 PHE A 14 1.603 3.018 8.084 1.00 0.00 H new ATOM 0 HE2 PHE A 14 5.621 3.678 9.325 1.00 0.00 H new ATOM 0 HZ PHE A 14 3.247 4.311 9.374 1.00 0.00 H new ATOM 273 N GLU A 15 6.536 0.672 3.653 1.00 0.00 N ATOM 274 CA GLU A 15 7.508 1.466 2.953 1.00 0.00 C ATOM 275 C GLU A 15 6.813 2.328 1.938 1.00 0.00 C ATOM 276 O GLU A 15 5.597 2.309 1.791 1.00 0.00 O ATOM 277 CB GLU A 15 8.483 0.568 2.211 1.00 0.00 C ATOM 278 CG GLU A 15 9.925 1.001 2.323 1.00 0.00 C ATOM 279 CD GLU A 15 10.556 1.317 0.980 1.00 0.00 C ATOM 280 OE1 GLU A 15 10.803 0.372 0.201 1.00 0.00 O ATOM 281 OE2 GLU A 15 10.801 2.510 0.706 1.00 0.00 O ATOM 0 H GLU A 15 6.696 -0.334 3.596 1.00 0.00 H new ATOM 0 HA GLU A 15 8.042 2.078 3.680 1.00 0.00 H new ATOM 0 HB2 GLU A 15 8.389 -0.448 2.594 1.00 0.00 H new ATOM 0 HB3 GLU A 15 8.204 0.538 1.158 1.00 0.00 H new ATOM 0 HG2 GLU A 15 9.985 1.882 2.963 1.00 0.00 H new ATOM 0 HG3 GLU A 15 10.498 0.213 2.811 1.00 0.00 H new ATOM 288 N ARG A 16 7.623 3.027 1.213 1.00 0.00 N ATOM 289 CA ARG A 16 7.177 3.884 0.139 1.00 0.00 C ATOM 290 C ARG A 16 6.150 3.156 -0.763 1.00 0.00 C ATOM 291 O ARG A 16 4.992 3.549 -0.899 1.00 0.00 O ATOM 292 CB ARG A 16 8.418 4.376 -0.601 1.00 0.00 C ATOM 293 CG ARG A 16 8.133 4.930 -1.971 1.00 0.00 C ATOM 294 CD ARG A 16 9.411 5.265 -2.726 1.00 0.00 C ATOM 295 NE ARG A 16 10.163 6.345 -2.085 1.00 0.00 N ATOM 296 CZ ARG A 16 11.204 6.158 -1.266 1.00 0.00 C ATOM 297 NH1 ARG A 16 11.630 4.930 -0.975 1.00 0.00 N ATOM 298 NH2 ARG A 16 11.821 7.207 -0.733 1.00 0.00 N ATOM 0 H ARG A 16 8.634 3.026 1.345 1.00 0.00 H new ATOM 0 HA ARG A 16 6.639 4.753 0.519 1.00 0.00 H new ATOM 0 HB2 ARG A 16 8.904 5.146 -0.002 1.00 0.00 H new ATOM 0 HB3 ARG A 16 9.125 3.551 -0.693 1.00 0.00 H new ATOM 0 HG2 ARG A 16 7.554 4.205 -2.542 1.00 0.00 H new ATOM 0 HG3 ARG A 16 7.520 5.827 -1.879 1.00 0.00 H new ATOM 0 HD2 ARG A 16 10.038 4.375 -2.789 1.00 0.00 H new ATOM 0 HD3 ARG A 16 9.163 5.553 -3.747 1.00 0.00 H new ATOM 0 HE ARG A 16 9.874 7.304 -2.276 1.00 0.00 H new ATOM 0 HH11 ARG A 16 11.161 4.119 -1.378 1.00 0.00 H new ATOM 0 HH12 ARG A 16 12.425 4.801 -0.349 1.00 0.00 H new ATOM 0 HH21 ARG A 16 11.501 8.151 -0.949 1.00 0.00 H new ATOM 0 HH22 ARG A 16 12.615 7.068 -0.108 1.00 0.00 H new ATOM 312 N PRO A 17 6.625 2.074 -1.338 1.00 0.00 N ATOM 313 CA PRO A 17 5.928 1.164 -2.197 1.00 0.00 C ATOM 314 C PRO A 17 4.869 0.478 -1.426 1.00 0.00 C ATOM 315 O PRO A 17 4.845 0.509 -0.204 1.00 0.00 O ATOM 316 CB PRO A 17 6.984 0.230 -2.747 1.00 0.00 C ATOM 317 CG PRO A 17 8.092 0.362 -1.756 1.00 0.00 C ATOM 318 CD PRO A 17 7.939 1.719 -1.135 1.00 0.00 C ATOM 0 HA PRO A 17 5.416 1.652 -3.026 1.00 0.00 H new ATOM 0 HB2 PRO A 17 6.621 -0.796 -2.814 1.00 0.00 H new ATOM 0 HB3 PRO A 17 7.300 0.522 -3.748 1.00 0.00 H new ATOM 0 HG2 PRO A 17 8.033 -0.421 -1.000 1.00 0.00 H new ATOM 0 HG3 PRO A 17 9.063 0.264 -2.242 1.00 0.00 H new ATOM 0 HD2 PRO A 17 8.178 1.692 -0.072 1.00 0.00 H new ATOM 0 HD3 PRO A 17 8.615 2.439 -1.596 1.00 0.00 H new ATOM 326 N LYS A 18 3.938 0.030 -2.189 1.00 0.00 N ATOM 327 CA LYS A 18 2.723 -0.509 -1.766 1.00 0.00 C ATOM 328 C LYS A 18 1.691 0.623 -1.921 1.00 0.00 C ATOM 329 O LYS A 18 0.481 0.432 -1.894 1.00 0.00 O ATOM 330 CB LYS A 18 2.769 -1.113 -0.379 1.00 0.00 C ATOM 331 CG LYS A 18 2.511 -0.101 0.697 1.00 0.00 C ATOM 332 CD LYS A 18 1.476 -0.533 1.750 1.00 0.00 C ATOM 333 CE LYS A 18 1.922 -0.286 3.189 1.00 0.00 C ATOM 334 NZ LYS A 18 1.725 -1.489 4.050 1.00 0.00 N ATOM 0 H LYS A 18 4.027 0.038 -3.205 1.00 0.00 H new ATOM 0 HA LYS A 18 2.448 -1.369 -2.376 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.029 -1.910 -0.309 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.745 -1.570 -0.217 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.451 0.121 1.201 1.00 0.00 H new ATOM 0 HG3 LYS A 18 2.172 0.825 0.232 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.544 0.003 1.571 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.263 -1.594 1.622 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.974 -0.002 3.199 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.362 0.552 3.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.625 -1.193 5.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.866 -1.993 3.751 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.546 -2.120 3.958 1.00 0.00 H new ATOM 348 N GLY A 19 2.245 1.808 -2.142 1.00 0.00 N ATOM 349 CA GLY A 19 1.504 3.021 -2.361 1.00 0.00 C ATOM 350 C GLY A 19 2.055 3.797 -3.552 1.00 0.00 C ATOM 351 O GLY A 19 1.275 4.368 -4.316 1.00 0.00 O ATOM 0 H GLY A 19 3.255 1.945 -2.173 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.454 2.783 -2.533 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.547 3.643 -1.467 1.00 0.00 H new ATOM 355 N LEU A 20 3.402 3.821 -3.736 1.00 0.00 N ATOM 356 CA LEU A 20 3.977 4.546 -4.880 1.00 0.00 C ATOM 357 C LEU A 20 4.268 3.603 -6.051 1.00 0.00 C ATOM 358 O LEU A 20 5.298 3.698 -6.723 1.00 0.00 O ATOM 359 CB LEU A 20 5.237 5.319 -4.459 1.00 0.00 C ATOM 360 CG LEU A 20 5.044 6.786 -4.015 1.00 0.00 C ATOM 361 CD1 LEU A 20 6.164 7.201 -3.075 1.00 0.00 C ATOM 362 CD2 LEU A 20 5.004 7.724 -5.220 1.00 0.00 C ATOM 0 H LEU A 20 4.080 3.363 -3.128 1.00 0.00 H new ATOM 0 HA LEU A 20 3.237 5.270 -5.223 1.00 0.00 H new ATOM 0 HB2 LEU A 20 5.709 4.777 -3.640 1.00 0.00 H new ATOM 0 HB3 LEU A 20 5.937 5.307 -5.295 1.00 0.00 H new ATOM 0 HG LEU A 20 4.090 6.857 -3.492 1.00 0.00 H new ATOM 0 HD11 LEU A 20 6.017 8.237 -2.769 1.00 0.00 H new ATOM 0 HD12 LEU A 20 6.157 6.558 -2.195 1.00 0.00 H new ATOM 0 HD13 LEU A 20 7.122 7.106 -3.586 1.00 0.00 H new ATOM 0 HD21 LEU A 20 4.867 8.750 -4.878 1.00 0.00 H new ATOM 0 HD22 LEU A 20 5.941 7.647 -5.772 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.175 7.445 -5.871 1.00 0.00 H new ATOM 374 N VAL A 21 3.323 2.700 -6.267 1.00 0.00 N ATOM 375 CA VAL A 21 3.356 1.706 -7.299 1.00 0.00 C ATOM 376 C VAL A 21 1.953 1.432 -7.823 1.00 0.00 C ATOM 377 O VAL A 21 0.952 1.914 -7.288 1.00 0.00 O ATOM 378 CB VAL A 21 4.039 0.461 -6.769 1.00 0.00 C ATOM 379 CG1 VAL A 21 3.876 -0.766 -7.664 1.00 0.00 C ATOM 380 CG2 VAL A 21 5.445 0.750 -6.635 1.00 0.00 C ATOM 0 H VAL A 21 2.480 2.648 -5.695 1.00 0.00 H new ATOM 0 HA VAL A 21 3.935 2.067 -8.149 1.00 0.00 H new ATOM 0 HB VAL A 21 3.567 0.214 -5.818 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.393 -1.615 -7.216 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.817 -1.001 -7.770 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.302 -0.559 -8.646 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.963 -0.130 -6.254 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.855 1.020 -7.608 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.581 1.579 -5.941 1.00 0.00 H new ATOM 390 N LYS A 22 1.919 0.660 -8.871 1.00 0.00 N ATOM 391 CA LYS A 22 0.668 0.269 -9.540 1.00 0.00 C ATOM 392 C LYS A 22 0.007 -0.892 -8.805 1.00 0.00 C ATOM 393 O LYS A 22 0.676 -1.675 -8.137 1.00 0.00 O ATOM 394 CB LYS A 22 0.891 -0.124 -11.006 1.00 0.00 C ATOM 395 CG LYS A 22 1.505 0.958 -11.906 1.00 0.00 C ATOM 396 CD LYS A 22 1.608 2.322 -11.229 1.00 0.00 C ATOM 397 CE LYS A 22 3.051 2.675 -10.895 1.00 0.00 C ATOM 398 NZ LYS A 22 3.142 3.832 -9.961 1.00 0.00 N ATOM 0 H LYS A 22 2.756 0.270 -9.305 1.00 0.00 H new ATOM 0 HA LYS A 22 0.016 1.142 -9.518 1.00 0.00 H new ATOM 0 HB2 LYS A 22 1.538 -1.001 -11.032 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.067 -0.422 -11.432 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.500 0.639 -12.218 1.00 0.00 H new ATOM 0 HG3 LYS A 22 0.903 1.053 -12.810 1.00 0.00 H new ATOM 0 HD2 LYS A 22 1.188 3.086 -11.883 1.00 0.00 H new ATOM 0 HD3 LYS A 22 1.012 2.322 -10.316 1.00 0.00 H new ATOM 0 HE2 LYS A 22 3.542 1.810 -10.449 1.00 0.00 H new ATOM 0 HE3 LYS A 22 3.589 2.908 -11.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 4.101 3.882 -9.562 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 2.936 4.711 -10.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 2.453 3.712 -9.191 1.00 0.00 H new ATOM 412 N GLY A 23 -1.318 -0.965 -8.909 1.00 0.00 N ATOM 413 CA GLY A 23 -2.089 -2.026 -8.198 1.00 0.00 C ATOM 414 C GLY A 23 -2.403 -1.618 -6.761 1.00 0.00 C ATOM 415 O GLY A 23 -3.392 -2.053 -6.169 1.00 0.00 O ATOM 0 H GLY A 23 -1.886 -0.324 -9.463 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.018 -2.223 -8.733 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -1.518 -2.954 -8.198 1.00 0.00 H new ATOM 419 N TRP A 24 -1.504 -0.809 -6.212 1.00 0.00 N ATOM 420 CA TRP A 24 -1.537 -0.311 -4.857 1.00 0.00 C ATOM 421 C TRP A 24 -2.682 0.666 -4.560 1.00 0.00 C ATOM 422 O TRP A 24 -3.075 1.451 -5.425 1.00 0.00 O ATOM 423 CB TRP A 24 -0.201 0.376 -4.639 1.00 0.00 C ATOM 424 CG TRP A 24 0.927 -0.588 -4.699 1.00 0.00 C ATOM 425 CD1 TRP A 24 1.842 -0.714 -5.683 1.00 0.00 C ATOM 426 CD2 TRP A 24 1.213 -1.602 -3.758 1.00 0.00 C ATOM 427 NE1 TRP A 24 2.736 -1.725 -5.379 1.00 0.00 N ATOM 428 CE2 TRP A 24 2.351 -2.301 -4.217 1.00 0.00 C ATOM 429 CE3 TRP A 24 0.636 -1.982 -2.546 1.00 0.00 C ATOM 430 CZ2 TRP A 24 2.907 -3.368 -3.523 1.00 0.00 C ATOM 431 CZ3 TRP A 24 1.193 -3.050 -1.858 1.00 0.00 C ATOM 432 CH2 TRP A 24 2.306 -3.738 -2.357 1.00 0.00 C ATOM 0 H TRP A 24 -0.695 -0.470 -6.733 1.00 0.00 H new ATOM 0 HA TRP A 24 -1.713 -1.148 -4.181 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -0.061 1.148 -5.395 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -0.202 0.875 -3.670 1.00 0.00 H new ATOM 0 HD1 TRP A 24 1.872 -0.112 -6.579 1.00 0.00 H new ATOM 0 HE1 TRP A 24 3.548 -1.991 -5.936 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -0.223 -1.458 -2.153 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 3.781 -3.884 -3.893 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 0.759 -3.357 -0.918 1.00 0.00 H new ATOM 0 HH2 TRP A 24 2.697 -4.580 -1.806 1.00 0.00 H new ATOM 443 N GLU A 25 -3.194 0.631 -3.311 1.00 0.00 N ATOM 444 CA GLU A 25 -4.270 1.533 -2.893 1.00 0.00 C ATOM 445 C GLU A 25 -4.198 1.818 -1.388 1.00 0.00 C ATOM 446 O GLU A 25 -4.535 0.956 -0.573 1.00 0.00 O ATOM 447 CB GLU A 25 -5.646 0.948 -3.246 1.00 0.00 C ATOM 448 CG GLU A 25 -6.052 1.165 -4.698 1.00 0.00 C ATOM 449 CD GLU A 25 -5.799 -0.050 -5.577 1.00 0.00 C ATOM 450 OE1 GLU A 25 -6.112 -1.180 -5.142 1.00 0.00 O ATOM 451 OE2 GLU A 25 -5.291 0.130 -6.704 1.00 0.00 O ATOM 0 H GLU A 25 -2.877 -0.011 -2.584 1.00 0.00 H new ATOM 0 HA GLU A 25 -4.138 2.471 -3.433 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -5.640 -0.122 -3.036 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -6.398 1.396 -2.597 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -7.111 1.421 -4.738 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -5.503 2.017 -5.099 1.00 0.00 H new ATOM 458 N LYS A 26 -3.767 3.036 -1.025 1.00 0.00 N ATOM 459 CA LYS A 26 -3.669 3.426 0.396 1.00 0.00 C ATOM 460 C LYS A 26 -5.059 3.350 1.043 1.00 0.00 C ATOM 461 O LYS A 26 -6.032 3.892 0.515 1.00 0.00 O ATOM 462 CB LYS A 26 -3.051 4.869 0.573 1.00 0.00 C ATOM 463 CG LYS A 26 -3.431 5.551 1.875 1.00 0.00 C ATOM 464 CD LYS A 26 -2.413 5.295 2.970 1.00 0.00 C ATOM 465 CE LYS A 26 -1.304 6.352 2.944 1.00 0.00 C ATOM 466 NZ LYS A 26 -0.567 6.427 4.237 1.00 0.00 N ATOM 0 H LYS A 26 -3.483 3.761 -1.684 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.995 2.729 0.894 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -1.965 4.797 0.517 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.372 5.495 -0.260 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -3.522 6.624 1.709 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.409 5.195 2.199 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.908 5.305 3.941 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -1.979 4.303 2.844 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -0.603 6.121 2.141 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -1.738 7.326 2.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.410 6.739 4.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -1.040 7.106 4.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -0.556 5.489 4.685 1.00 0.00 H new ATOM 480 N ARG A 27 -5.135 2.660 2.187 1.00 0.00 N ATOM 481 CA ARG A 27 -6.390 2.490 2.915 1.00 0.00 C ATOM 482 C ARG A 27 -6.278 3.071 4.319 1.00 0.00 C ATOM 483 O ARG A 27 -5.206 3.493 4.756 1.00 0.00 O ATOM 484 CB ARG A 27 -6.767 0.990 2.990 1.00 0.00 C ATOM 485 CG ARG A 27 -8.242 0.635 2.757 1.00 0.00 C ATOM 486 CD ARG A 27 -9.197 1.825 2.787 1.00 0.00 C ATOM 487 NE ARG A 27 -10.235 1.721 1.760 1.00 0.00 N ATOM 488 CZ ARG A 27 -10.138 2.247 0.534 1.00 0.00 C ATOM 489 NH1 ARG A 27 -9.044 2.910 0.162 1.00 0.00 N ATOM 490 NH2 ARG A 27 -11.141 2.107 -0.326 1.00 0.00 N ATOM 0 H ARG A 27 -4.334 2.209 2.628 1.00 0.00 H new ATOM 0 HA ARG A 27 -7.174 3.025 2.379 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -6.168 0.452 2.255 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -6.479 0.616 3.972 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -8.334 0.137 1.792 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -8.553 -0.082 3.516 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -9.664 1.890 3.770 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -8.633 2.746 2.641 1.00 0.00 H new ATOM 0 HE ARG A 27 -11.088 1.214 1.995 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -8.268 3.021 0.815 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -8.982 3.306 -0.776 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -11.982 1.600 -0.051 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -11.070 2.507 -1.262 1.00 0.00 H new ATOM 504 N TRP A 28 -7.404 3.082 5.005 1.00 0.00 N ATOM 505 CA TRP A 28 -7.492 3.608 6.368 1.00 0.00 C ATOM 506 C TRP A 28 -7.848 2.506 7.368 1.00 0.00 C ATOM 507 O TRP A 28 -8.862 1.822 7.216 1.00 0.00 O ATOM 508 CB TRP A 28 -8.545 4.723 6.439 1.00 0.00 C ATOM 509 CG TRP A 28 -8.738 5.290 7.814 1.00 0.00 C ATOM 510 CD1 TRP A 28 -9.924 5.631 8.389 1.00 0.00 C ATOM 511 CD2 TRP A 28 -7.724 5.586 8.782 1.00 0.00 C ATOM 512 NE1 TRP A 28 -9.717 6.112 9.654 1.00 0.00 N ATOM 513 CE2 TRP A 28 -8.373 6.096 9.922 1.00 0.00 C ATOM 514 CE3 TRP A 28 -6.333 5.466 8.798 1.00 0.00 C ATOM 515 CZ2 TRP A 28 -7.677 6.485 11.065 1.00 0.00 C ATOM 516 CZ3 TRP A 28 -5.644 5.852 9.932 1.00 0.00 C ATOM 517 CH2 TRP A 28 -6.315 6.355 11.051 1.00 0.00 C ATOM 0 H TRP A 28 -8.288 2.728 4.640 1.00 0.00 H new ATOM 0 HA TRP A 28 -6.514 4.011 6.632 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -8.255 5.527 5.763 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -9.498 4.333 6.080 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -10.890 5.536 7.915 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -10.445 6.431 10.293 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -5.805 5.078 7.939 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -8.194 6.875 11.930 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -4.568 5.764 9.954 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -5.747 6.647 11.922 1.00 0.00 H new ATOM 528 N ASP A 29 -7.012 2.352 8.396 1.00 0.00 N ATOM 529 CA ASP A 29 -7.243 1.347 9.431 1.00 0.00 C ATOM 530 C ASP A 29 -6.669 1.805 10.775 1.00 0.00 C ATOM 531 O ASP A 29 -5.545 1.383 11.127 1.00 0.00 O ATOM 532 CB ASP A 29 -6.637 0.007 9.008 1.00 0.00 C ATOM 533 CG ASP A 29 -7.200 -1.161 9.796 1.00 0.00 C ATOM 534 OD1 ASP A 29 -8.275 -1.670 9.414 1.00 0.00 O ATOM 535 OD2 ASP A 29 -6.567 -1.565 10.794 1.00 0.00 O ATOM 536 OXT ASP A 29 -7.351 2.594 11.464 1.00 0.00 O ATOM 0 H ASP A 29 -6.170 2.911 8.533 1.00 0.00 H new ATOM 0 HA ASP A 29 -8.318 1.218 9.555 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -6.823 -0.153 7.946 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -5.556 0.043 9.141 1.00 0.00 H new