USER MOD reduce.3.24.130724 H: found=0, std=0, add=388, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 389 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 Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 93:sc= 1.24 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot -171:sc= 1.1 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 ASN : amide:sc= -1.23 X(o=-1.2,f=-1.2) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 59 SER OG : rot 168:sc= 1.78 USER MOD ----------------------------------------------------------------- ATOM 82 N PHE A 7 9.620 -8.954 2.702 1.00 12.34 N ATOM 83 CA PHE A 7 8.527 -8.965 1.734 1.00 72.33 C ATOM 84 C PHE A 7 7.214 -8.547 2.391 1.00 64.42 C ATOM 85 O PHE A 7 7.117 -8.478 3.616 1.00 12.34 O ATOM 86 CB PHE A 7 8.374 -10.353 1.102 1.00 10.32 C ATOM 87 CG PHE A 7 8.866 -11.478 1.970 1.00 63.12 C ATOM 88 CD1 PHE A 7 8.154 -11.865 3.094 1.00 14.34 C ATOM 89 CD2 PHE A 7 10.040 -12.146 1.662 1.00 51.23 C ATOM 90 CE1 PHE A 7 8.604 -12.899 3.895 1.00 1.23 C ATOM 91 CE2 PHE A 7 10.495 -13.180 2.459 1.00 21.01 C ATOM 92 CZ PHE A 7 9.776 -13.556 3.577 1.00 33.20 C ATOM 0 HA PHE A 7 8.770 -8.247 0.951 1.00 72.33 H new ATOM 0 HB2 PHE A 7 7.323 -10.521 0.869 1.00 10.32 H new ATOM 0 HB3 PHE A 7 8.917 -10.373 0.157 1.00 10.32 H new ATOM 0 HD1 PHE A 7 7.237 -11.353 3.348 1.00 14.34 H new ATOM 0 HD2 PHE A 7 10.606 -11.856 0.789 1.00 51.23 H new ATOM 0 HE1 PHE A 7 8.039 -13.192 4.768 1.00 1.23 H new ATOM 0 HE2 PHE A 7 11.411 -13.693 2.208 1.00 21.01 H new ATOM 0 HZ PHE A 7 10.130 -14.363 4.202 1.00 33.20 H new ATOM 102 N PRO A 8 6.182 -8.261 1.578 1.00 43.45 N ATOM 103 CA PRO A 8 4.872 -7.848 2.069 1.00 73.54 C ATOM 104 C PRO A 8 3.950 -9.034 2.308 1.00 53.23 C ATOM 105 O PRO A 8 4.389 -10.185 2.301 1.00 60.40 O ATOM 106 CB PRO A 8 4.358 -7.003 0.911 1.00 63.11 C ATOM 107 CG PRO A 8 4.889 -7.692 -0.301 1.00 22.45 C ATOM 108 CD PRO A 8 6.207 -8.315 0.102 1.00 2.34 C ATOM 0 HA PRO A 8 4.918 -7.330 3.027 1.00 73.54 H new ATOM 0 HB2 PRO A 8 3.269 -6.960 0.901 1.00 63.11 H new ATOM 0 HB3 PRO A 8 4.717 -5.976 0.976 1.00 63.11 H new ATOM 0 HG2 PRO A 8 4.191 -8.453 -0.652 1.00 22.45 H new ATOM 0 HG3 PRO A 8 5.028 -6.985 -1.119 1.00 22.45 H new ATOM 0 HD2 PRO A 8 6.293 -9.340 -0.260 1.00 2.34 H new ATOM 0 HD3 PRO A 8 7.053 -7.761 -0.305 1.00 2.34 H new ATOM 116 N CYS A 9 2.669 -8.751 2.504 1.00 73.50 N ATOM 117 CA CYS A 9 1.688 -9.801 2.727 1.00 71.31 C ATOM 118 C CYS A 9 0.864 -10.032 1.466 1.00 50.22 C ATOM 119 O CYS A 9 0.540 -11.170 1.129 1.00 63.45 O ATOM 120 CB CYS A 9 0.775 -9.454 3.906 1.00 35.35 C ATOM 121 SG CYS A 9 0.095 -7.764 3.868 1.00 61.45 S ATOM 0 H CYS A 9 2.287 -7.805 2.513 1.00 73.50 H new ATOM 0 HA CYS A 9 2.221 -10.720 2.970 1.00 71.31 H new ATOM 0 HB2 CYS A 9 -0.052 -10.164 3.929 1.00 35.35 H new ATOM 0 HB3 CYS A 9 1.334 -9.586 4.832 1.00 35.35 H new ATOM 126 N TRP A 10 0.536 -8.945 0.767 1.00 35.33 N ATOM 127 CA TRP A 10 -0.246 -9.032 -0.462 1.00 21.04 C ATOM 128 C TRP A 10 0.452 -9.897 -1.506 1.00 44.23 C ATOM 129 O TRP A 10 -0.176 -10.362 -2.457 1.00 71.43 O ATOM 130 CB TRP A 10 -0.516 -7.638 -1.035 1.00 52.13 C ATOM 131 CG TRP A 10 0.671 -6.723 -1.017 1.00 25.45 C ATOM 132 CD1 TRP A 10 1.043 -5.877 -0.011 1.00 32.30 C ATOM 133 CD2 TRP A 10 1.630 -6.546 -2.063 1.00 64.51 C ATOM 134 NE1 TRP A 10 2.176 -5.188 -0.368 1.00 32.22 N ATOM 135 CE2 TRP A 10 2.558 -5.583 -1.624 1.00 35.24 C ATOM 136 CE3 TRP A 10 1.796 -7.112 -3.328 1.00 40.54 C ATOM 137 CZ2 TRP A 10 3.634 -5.173 -2.406 1.00 5.42 C ATOM 138 CZ3 TRP A 10 2.865 -6.705 -4.105 1.00 23.13 C ATOM 139 CH2 TRP A 10 3.772 -5.744 -3.642 1.00 22.11 C ATOM 0 H TRP A 10 0.800 -7.996 1.032 1.00 35.33 H new ATOM 0 HA TRP A 10 -1.197 -9.501 -0.210 1.00 21.04 H new ATOM 0 HB2 TRP A 10 -0.865 -7.742 -2.063 1.00 52.13 H new ATOM 0 HB3 TRP A 10 -1.325 -7.176 -0.469 1.00 52.13 H new ATOM 0 HD1 TRP A 10 0.522 -5.766 0.928 1.00 32.30 H new ATOM 0 HE1 TRP A 10 2.655 -4.495 0.207 1.00 32.22 H new ATOM 0 HE3 TRP A 10 1.102 -7.854 -3.693 1.00 40.54 H new ATOM 0 HZ2 TRP A 10 4.334 -4.432 -2.050 1.00 5.42 H new ATOM 0 HZ3 TRP A 10 3.003 -7.136 -5.086 1.00 23.13 H new ATOM 0 HH2 TRP A 10 4.597 -5.447 -4.273 1.00 22.11 H new ATOM 150 N LEU A 11 1.752 -10.114 -1.325 1.00 50.21 N ATOM 151 CA LEU A 11 2.522 -10.927 -2.256 1.00 53.45 C ATOM 152 C LEU A 11 2.363 -12.420 -1.959 1.00 25.11 C ATOM 153 O LEU A 11 3.021 -13.256 -2.578 1.00 5.44 O ATOM 154 CB LEU A 11 3.996 -10.529 -2.205 1.00 42.15 C ATOM 155 CG LEU A 11 4.347 -9.277 -3.009 1.00 3.45 C ATOM 156 CD1 LEU A 11 5.832 -8.962 -2.893 1.00 40.54 C ATOM 157 CD2 LEU A 11 3.949 -9.456 -4.467 1.00 3.13 C ATOM 0 H LEU A 11 2.291 -9.739 -0.544 1.00 50.21 H new ATOM 0 HA LEU A 11 2.137 -10.746 -3.260 1.00 53.45 H new ATOM 0 HB2 LEU A 11 4.279 -10.368 -1.165 1.00 42.15 H new ATOM 0 HB3 LEU A 11 4.596 -11.361 -2.573 1.00 42.15 H new ATOM 0 HG LEU A 11 3.789 -8.436 -2.599 1.00 3.45 H new ATOM 0 HD11 LEU A 11 6.061 -8.068 -3.472 1.00 40.54 H new ATOM 0 HD12 LEU A 11 6.087 -8.792 -1.847 1.00 40.54 H new ATOM 0 HD13 LEU A 11 6.413 -9.801 -3.276 1.00 40.54 H new ATOM 0 HD21 LEU A 11 4.205 -8.557 -5.027 1.00 3.13 H new ATOM 0 HD22 LEU A 11 4.481 -10.309 -4.887 1.00 3.13 H new ATOM 0 HD23 LEU A 11 2.875 -9.631 -4.532 1.00 3.13 H new ATOM 169 N VAL A 12 1.482 -12.748 -1.014 1.00 72.05 N ATOM 170 CA VAL A 12 1.234 -14.135 -0.642 1.00 61.41 C ATOM 171 C VAL A 12 -0.099 -14.268 0.088 1.00 70.23 C ATOM 172 O VAL A 12 -0.256 -15.113 0.970 1.00 21.03 O ATOM 173 CB VAL A 12 2.356 -14.691 0.257 1.00 12.31 C ATOM 174 CG1 VAL A 12 3.592 -15.015 -0.568 1.00 64.41 C ATOM 175 CG2 VAL A 12 2.690 -13.705 1.366 1.00 31.11 C ATOM 0 H VAL A 12 0.928 -12.068 -0.493 1.00 72.05 H new ATOM 0 HA VAL A 12 1.206 -14.712 -1.566 1.00 61.41 H new ATOM 0 HB VAL A 12 2.003 -15.614 0.717 1.00 12.31 H new ATOM 0 HG11 VAL A 12 4.373 -15.406 0.084 1.00 64.41 H new ATOM 0 HG12 VAL A 12 3.341 -15.762 -1.322 1.00 64.41 H new ATOM 0 HG13 VAL A 12 3.949 -14.110 -1.059 1.00 64.41 H new ATOM 0 HG21 VAL A 12 3.484 -14.115 1.990 1.00 31.11 H new ATOM 0 HG22 VAL A 12 3.022 -12.764 0.928 1.00 31.11 H new ATOM 0 HG23 VAL A 12 1.804 -13.529 1.975 1.00 31.11 H new ATOM 185 N GLU A 13 -1.056 -13.421 -0.281 1.00 30.51 N ATOM 186 CA GLU A 13 -2.376 -13.435 0.343 1.00 62.23 C ATOM 187 C GLU A 13 -3.387 -12.653 -0.493 1.00 71.05 C ATOM 188 O GLU A 13 -3.071 -12.170 -1.580 1.00 13.44 O ATOM 189 CB GLU A 13 -2.301 -12.836 1.751 1.00 35.34 C ATOM 190 CG GLU A 13 -2.105 -11.332 1.753 1.00 12.21 C ATOM 191 CD GLU A 13 -3.416 -10.580 1.685 1.00 22.13 C ATOM 192 OE1 GLU A 13 -4.429 -11.103 2.196 1.00 73.20 O ATOM 193 OE2 GLU A 13 -3.433 -9.467 1.118 1.00 73.11 O ATOM 0 H GLU A 13 -0.942 -12.716 -1.009 1.00 30.51 H new ATOM 0 HA GLU A 13 -2.707 -14.472 0.406 1.00 62.23 H new ATOM 0 HB2 GLU A 13 -3.217 -13.077 2.290 1.00 35.34 H new ATOM 0 HB3 GLU A 13 -1.479 -13.303 2.294 1.00 35.34 H new ATOM 0 HG2 GLU A 13 -1.568 -11.039 2.655 1.00 12.21 H new ATOM 0 HG3 GLU A 13 -1.482 -11.048 0.905 1.00 12.21 H new ATOM 200 N GLU A 14 -4.603 -12.524 0.033 1.00 64.30 N ATOM 201 CA GLU A 14 -5.662 -11.789 -0.651 1.00 13.44 C ATOM 202 C GLU A 14 -5.770 -10.368 -0.101 1.00 41.45 C ATOM 203 O GLU A 14 -6.358 -10.143 0.957 1.00 52.02 O ATOM 204 CB GLU A 14 -6.998 -12.522 -0.495 1.00 52.51 C ATOM 205 CG GLU A 14 -7.542 -12.515 0.924 1.00 60.12 C ATOM 206 CD GLU A 14 -8.077 -13.869 1.351 1.00 4.11 C ATOM 207 OE1 GLU A 14 -7.278 -14.697 1.833 1.00 13.01 O ATOM 208 OE2 GLU A 14 -9.296 -14.099 1.203 1.00 61.43 O ATOM 0 H GLU A 14 -4.879 -12.920 0.932 1.00 64.30 H new ATOM 0 HA GLU A 14 -5.415 -11.730 -1.711 1.00 13.44 H new ATOM 0 HB2 GLU A 14 -7.732 -12.064 -1.157 1.00 52.51 H new ATOM 0 HB3 GLU A 14 -6.875 -13.555 -0.821 1.00 52.51 H new ATOM 0 HG2 GLU A 14 -6.753 -12.208 1.610 1.00 60.12 H new ATOM 0 HG3 GLU A 14 -8.337 -11.774 1.000 1.00 60.12 H new ATOM 215 N PHE A 15 -5.188 -9.411 -0.813 1.00 62.02 N ATOM 216 CA PHE A 15 -5.216 -8.021 -0.375 1.00 62.31 C ATOM 217 C PHE A 15 -6.383 -7.264 -1.002 1.00 64.22 C ATOM 218 O PHE A 15 -6.690 -7.435 -2.182 1.00 62.13 O ATOM 219 CB PHE A 15 -3.885 -7.329 -0.701 1.00 15.21 C ATOM 220 CG PHE A 15 -3.798 -6.777 -2.098 1.00 71.32 C ATOM 221 CD1 PHE A 15 -4.412 -5.576 -2.420 1.00 73.42 C ATOM 222 CD2 PHE A 15 -3.098 -7.453 -3.084 1.00 11.34 C ATOM 223 CE1 PHE A 15 -4.330 -5.062 -3.699 1.00 0.35 C ATOM 224 CE2 PHE A 15 -3.013 -6.943 -4.365 1.00 35.01 C ATOM 225 CZ PHE A 15 -3.630 -5.744 -4.672 1.00 31.13 C ATOM 0 H PHE A 15 -4.694 -9.570 -1.691 1.00 62.02 H new ATOM 0 HA PHE A 15 -5.358 -8.013 0.706 1.00 62.31 H new ATOM 0 HB2 PHE A 15 -3.729 -6.516 0.008 1.00 15.21 H new ATOM 0 HB3 PHE A 15 -3.073 -8.041 -0.554 1.00 15.21 H new ATOM 0 HD1 PHE A 15 -4.960 -5.037 -1.662 1.00 73.42 H new ATOM 0 HD2 PHE A 15 -2.613 -8.389 -2.849 1.00 11.34 H new ATOM 0 HE1 PHE A 15 -4.814 -4.126 -3.937 1.00 0.35 H new ATOM 0 HE2 PHE A 15 -2.466 -7.480 -5.126 1.00 35.01 H new ATOM 0 HZ PHE A 15 -3.564 -5.342 -5.672 1.00 31.13 H new ATOM 235 N VAL A 16 -7.024 -6.422 -0.199 1.00 2.41 N ATOM 236 CA VAL A 16 -8.154 -5.629 -0.663 1.00 31.43 C ATOM 237 C VAL A 16 -7.927 -4.148 -0.390 1.00 22.11 C ATOM 238 O VAL A 16 -7.668 -3.749 0.746 1.00 75.14 O ATOM 239 CB VAL A 16 -9.470 -6.065 0.010 1.00 42.12 C ATOM 240 CG1 VAL A 16 -10.040 -7.296 -0.675 1.00 43.11 C ATOM 241 CG2 VAL A 16 -9.254 -6.323 1.495 1.00 44.24 C ATOM 0 H VAL A 16 -6.778 -6.271 0.779 1.00 2.41 H new ATOM 0 HA VAL A 16 -8.236 -5.796 -1.737 1.00 31.43 H new ATOM 0 HB VAL A 16 -10.192 -5.255 -0.092 1.00 42.12 H new ATOM 0 HG11 VAL A 16 -10.969 -7.588 -0.185 1.00 43.11 H new ATOM 0 HG12 VAL A 16 -10.238 -7.070 -1.723 1.00 43.11 H new ATOM 0 HG13 VAL A 16 -9.323 -8.114 -0.609 1.00 43.11 H new ATOM 0 HG21 VAL A 16 -10.195 -6.630 1.952 1.00 44.24 H new ATOM 0 HG22 VAL A 16 -8.514 -7.113 1.623 1.00 44.24 H new ATOM 0 HG23 VAL A 16 -8.898 -5.411 1.975 1.00 44.24 H new ATOM 251 N VAL A 17 -8.022 -3.333 -1.436 1.00 45.11 N ATOM 252 CA VAL A 17 -7.822 -1.897 -1.300 1.00 30.33 C ATOM 253 C VAL A 17 -8.880 -1.277 -0.395 1.00 63.52 C ATOM 254 O VAL A 17 -9.962 -0.905 -0.853 1.00 3.11 O ATOM 255 CB VAL A 17 -7.856 -1.189 -2.667 1.00 32.22 C ATOM 256 CG1 VAL A 17 -7.459 0.274 -2.522 1.00 52.00 C ATOM 257 CG2 VAL A 17 -6.949 -1.900 -3.659 1.00 3.11 C ATOM 0 H VAL A 17 -8.236 -3.643 -2.384 1.00 45.11 H new ATOM 0 HA VAL A 17 -6.837 -1.759 -0.853 1.00 30.33 H new ATOM 0 HB VAL A 17 -8.876 -1.228 -3.050 1.00 32.22 H new ATOM 0 HG11 VAL A 17 -7.489 0.758 -3.498 1.00 52.00 H new ATOM 0 HG12 VAL A 17 -8.154 0.774 -1.848 1.00 52.00 H new ATOM 0 HG13 VAL A 17 -6.450 0.339 -2.116 1.00 52.00 H new ATOM 0 HG21 VAL A 17 -6.986 -1.386 -4.619 1.00 3.11 H new ATOM 0 HG22 VAL A 17 -5.926 -1.896 -3.284 1.00 3.11 H new ATOM 0 HG23 VAL A 17 -7.285 -2.929 -3.786 1.00 3.11 H new ATOM 267 N ALA A 18 -8.558 -1.159 0.888 1.00 24.25 N ATOM 268 CA ALA A 18 -9.478 -0.573 1.854 1.00 24.50 C ATOM 269 C ALA A 18 -9.400 0.949 1.809 1.00 10.51 C ATOM 270 O ALA A 18 -10.371 1.643 2.109 1.00 72.45 O ATOM 271 CB ALA A 18 -9.170 -1.080 3.255 1.00 51.34 C ATOM 0 H ALA A 18 -7.667 -1.461 1.283 1.00 24.25 H new ATOM 0 HA ALA A 18 -10.492 -0.874 1.592 1.00 24.50 H new ATOM 0 HB1 ALA A 18 -9.866 -0.633 3.965 1.00 51.34 H new ATOM 0 HB2 ALA A 18 -9.273 -2.165 3.280 1.00 51.34 H new ATOM 0 HB3 ALA A 18 -8.150 -0.806 3.525 1.00 51.34 H new ATOM 277 N GLU A 19 -8.233 1.456 1.426 1.00 44.14 N ATOM 278 CA GLU A 19 -8.012 2.892 1.328 1.00 31.20 C ATOM 279 C GLU A 19 -7.276 3.228 0.037 1.00 13.33 C ATOM 280 O GLU A 19 -6.135 2.813 -0.162 1.00 51.44 O ATOM 281 CB GLU A 19 -7.203 3.385 2.531 1.00 2.32 C ATOM 282 CG GLU A 19 -7.744 2.903 3.867 1.00 73.04 C ATOM 283 CD GLU A 19 -7.941 4.033 4.860 1.00 2.05 C ATOM 284 OE1 GLU A 19 -8.527 5.067 4.475 1.00 60.55 O ATOM 285 OE2 GLU A 19 -7.509 3.883 6.022 1.00 12.41 O ATOM 0 H GLU A 19 -7.422 0.889 1.177 1.00 44.14 H new ATOM 0 HA GLU A 19 -8.981 3.392 1.322 1.00 31.20 H new ATOM 0 HB2 GLU A 19 -6.171 3.052 2.425 1.00 2.32 H new ATOM 0 HB3 GLU A 19 -7.188 4.475 2.526 1.00 2.32 H new ATOM 0 HG2 GLU A 19 -8.695 2.395 3.707 1.00 73.04 H new ATOM 0 HG3 GLU A 19 -7.057 2.169 4.289 1.00 73.04 H new ATOM 292 N GLU A 20 -7.932 3.982 -0.841 1.00 40.43 N ATOM 293 CA GLU A 20 -7.331 4.368 -2.115 1.00 21.44 C ATOM 294 C GLU A 20 -5.925 4.918 -1.903 1.00 4.42 C ATOM 295 O GLU A 20 -5.563 5.302 -0.791 1.00 22.04 O ATOM 296 CB GLU A 20 -8.201 5.407 -2.821 1.00 70.02 C ATOM 297 CG GLU A 20 -9.573 4.886 -3.216 1.00 42.32 C ATOM 298 CD GLU A 20 -9.499 3.620 -4.048 1.00 42.34 C ATOM 299 OE1 GLU A 20 -8.429 3.361 -4.640 1.00 12.54 O ATOM 300 OE2 GLU A 20 -10.508 2.888 -4.108 1.00 64.14 O ATOM 0 H GLU A 20 -8.877 4.337 -0.695 1.00 40.43 H new ATOM 0 HA GLU A 20 -7.264 3.480 -2.743 1.00 21.44 H new ATOM 0 HB2 GLU A 20 -8.324 6.270 -2.167 1.00 70.02 H new ATOM 0 HB3 GLU A 20 -7.683 5.755 -3.715 1.00 70.02 H new ATOM 0 HG2 GLU A 20 -10.156 4.691 -2.316 1.00 42.32 H new ATOM 0 HG3 GLU A 20 -10.102 5.656 -3.778 1.00 42.32 H new ATOM 307 N CYS A 21 -5.131 4.941 -2.967 1.00 30.53 N ATOM 308 CA CYS A 21 -3.763 5.432 -2.872 1.00 64.42 C ATOM 309 C CYS A 21 -3.700 6.938 -3.089 1.00 40.01 C ATOM 310 O CYS A 21 -4.437 7.493 -3.905 1.00 62.45 O ATOM 311 CB CYS A 21 -2.852 4.708 -3.866 1.00 45.44 C ATOM 312 SG CYS A 21 -3.209 5.049 -5.617 1.00 71.30 S ATOM 0 H CYS A 21 -5.408 4.628 -3.897 1.00 30.53 H new ATOM 0 HA CYS A 21 -3.407 5.222 -1.863 1.00 64.42 H new ATOM 0 HB2 CYS A 21 -1.819 4.987 -3.660 1.00 45.44 H new ATOM 0 HB3 CYS A 21 -2.933 3.634 -3.696 1.00 45.44 H new ATOM 317 N SER A 22 -2.815 7.594 -2.345 1.00 65.32 N ATOM 318 CA SER A 22 -2.652 9.040 -2.444 1.00 10.12 C ATOM 319 C SER A 22 -1.178 9.427 -2.506 1.00 65.14 C ATOM 320 O SER A 22 -0.301 8.623 -2.192 1.00 32.50 O ATOM 321 CB SER A 22 -3.323 9.731 -1.256 1.00 25.22 C ATOM 322 OG SER A 22 -4.668 10.066 -1.552 1.00 65.11 O ATOM 0 H SER A 22 -2.199 7.146 -1.666 1.00 65.32 H new ATOM 0 HA SER A 22 -3.130 9.368 -3.367 1.00 10.12 H new ATOM 0 HB2 SER A 22 -3.292 9.076 -0.385 1.00 25.22 H new ATOM 0 HB3 SER A 22 -2.769 10.633 -0.996 1.00 25.22 H new ATOM 0 HG SER A 22 -5.074 10.505 -0.776 1.00 65.11 H new ATOM 328 N PRO A 23 -0.887 10.675 -2.915 1.00 12.03 N ATOM 329 CA PRO A 23 0.485 11.179 -3.027 1.00 21.13 C ATOM 330 C PRO A 23 1.343 10.834 -1.814 1.00 45.21 C ATOM 331 O PRO A 23 0.827 10.516 -0.742 1.00 51.53 O ATOM 332 CB PRO A 23 0.291 12.690 -3.134 1.00 35.35 C ATOM 333 CG PRO A 23 -1.037 12.848 -3.787 1.00 55.13 C ATOM 334 CD PRO A 23 -1.880 11.698 -3.302 1.00 54.30 C ATOM 0 HA PRO A 23 1.013 10.737 -3.872 1.00 21.13 H new ATOM 0 HB2 PRO A 23 0.310 13.163 -2.152 1.00 35.35 H new ATOM 0 HB3 PRO A 23 1.082 13.151 -3.725 1.00 35.35 H new ATOM 0 HG2 PRO A 23 -1.491 13.803 -3.522 1.00 55.13 H new ATOM 0 HG3 PRO A 23 -0.942 12.831 -4.873 1.00 55.13 H new ATOM 0 HD2 PRO A 23 -2.506 11.988 -2.458 1.00 54.30 H new ATOM 0 HD3 PRO A 23 -2.547 11.333 -4.083 1.00 54.30 H new ATOM 342 N CYS A 24 2.658 10.898 -1.996 1.00 64.21 N ATOM 343 CA CYS A 24 3.600 10.594 -0.927 1.00 41.12 C ATOM 344 C CYS A 24 4.366 11.845 -0.508 1.00 42.30 C ATOM 345 O CYS A 24 5.080 12.446 -1.311 1.00 75.22 O ATOM 346 CB CYS A 24 4.577 9.511 -1.384 1.00 22.43 C ATOM 347 SG CYS A 24 3.782 7.934 -1.829 1.00 62.54 S ATOM 0 H CYS A 24 3.096 11.159 -2.879 1.00 64.21 H new ATOM 0 HA CYS A 24 3.038 10.231 -0.066 1.00 41.12 H new ATOM 0 HB2 CYS A 24 5.135 9.880 -2.244 1.00 22.43 H new ATOM 0 HB3 CYS A 24 5.300 9.330 -0.589 1.00 22.43 H new ATOM 352 N SER A 25 4.214 12.231 0.755 1.00 62.44 N ATOM 353 CA SER A 25 4.890 13.412 1.282 1.00 2.22 C ATOM 354 C SER A 25 6.401 13.300 1.105 1.00 70.25 C ATOM 355 O SER A 25 6.897 12.350 0.501 1.00 14.45 O ATOM 356 CB SER A 25 4.550 13.600 2.762 1.00 74.44 C ATOM 357 OG SER A 25 3.447 14.475 2.925 1.00 60.02 O ATOM 0 H SER A 25 3.629 11.743 1.433 1.00 62.44 H new ATOM 0 HA SER A 25 4.542 14.280 0.722 1.00 2.22 H new ATOM 0 HB2 SER A 25 4.321 12.634 3.211 1.00 74.44 H new ATOM 0 HB3 SER A 25 5.416 14.000 3.289 1.00 74.44 H new ATOM 0 HG SER A 25 3.249 14.577 3.879 1.00 60.02 H new ATOM 363 N ASN A 26 7.128 14.279 1.637 1.00 2.45 N ATOM 364 CA ASN A 26 8.583 14.290 1.538 1.00 61.34 C ATOM 365 C ASN A 26 9.184 13.052 2.193 1.00 52.52 C ATOM 366 O ASN A 26 10.215 12.542 1.753 1.00 3.14 O ATOM 367 CB ASN A 26 9.149 15.553 2.189 1.00 2.43 C ATOM 368 CG ASN A 26 8.997 16.777 1.308 1.00 24.53 C ATOM 369 OD1 ASN A 26 8.081 16.858 0.490 1.00 4.30 O ATOM 370 ND2 ASN A 26 9.898 17.738 1.471 1.00 71.53 N ATOM 0 H ASN A 26 6.733 15.074 2.140 1.00 2.45 H new ATOM 0 HA ASN A 26 8.850 14.283 0.481 1.00 61.34 H new ATOM 0 HB2 ASN A 26 8.642 15.727 3.138 1.00 2.43 H new ATOM 0 HB3 ASN A 26 10.204 15.400 2.414 1.00 2.43 H new ATOM 0 HD21 ASN A 26 9.847 18.586 0.906 1.00 71.53 H new ATOM 0 HD22 ASN A 26 10.641 17.629 2.161 1.00 71.53 H new ATOM 377 N PHE A 27 8.534 12.572 3.250 1.00 41.14 N ATOM 378 CA PHE A 27 9.005 11.394 3.966 1.00 41.32 C ATOM 379 C PHE A 27 8.402 10.122 3.380 1.00 71.23 C ATOM 380 O PHE A 27 9.034 9.066 3.378 1.00 42.14 O ATOM 381 CB PHE A 27 8.654 11.501 5.452 1.00 24.41 C ATOM 382 CG PHE A 27 9.718 10.955 6.361 1.00 14.35 C ATOM 383 CD1 PHE A 27 10.878 11.674 6.602 1.00 4.42 C ATOM 384 CD2 PHE A 27 9.560 9.722 6.974 1.00 64.20 C ATOM 385 CE1 PHE A 27 11.858 11.176 7.438 1.00 72.30 C ATOM 386 CE2 PHE A 27 10.537 9.217 7.810 1.00 5.30 C ATOM 387 CZ PHE A 27 11.688 9.945 8.043 1.00 64.12 C ATOM 0 H PHE A 27 7.680 12.982 3.628 1.00 41.14 H new ATOM 0 HA PHE A 27 10.088 11.343 3.857 1.00 41.32 H new ATOM 0 HB2 PHE A 27 8.477 12.547 5.701 1.00 24.41 H new ATOM 0 HB3 PHE A 27 7.721 10.967 5.636 1.00 24.41 H new ATOM 0 HD1 PHE A 27 11.017 12.635 6.130 1.00 4.42 H new ATOM 0 HD2 PHE A 27 8.662 9.149 6.796 1.00 64.20 H new ATOM 0 HE1 PHE A 27 12.756 11.748 7.619 1.00 72.30 H new ATOM 0 HE2 PHE A 27 10.401 8.255 8.281 1.00 5.30 H new ATOM 0 HZ PHE A 27 12.453 9.553 8.697 1.00 64.12 H new ATOM 397 N ARG A 28 7.174 10.231 2.881 1.00 22.22 N ATOM 398 CA ARG A 28 6.484 9.090 2.291 1.00 53.32 C ATOM 399 C ARG A 28 7.135 8.681 0.973 1.00 23.30 C ATOM 400 O ARG A 28 7.347 7.497 0.715 1.00 30.43 O ATOM 401 CB ARG A 28 5.009 9.421 2.064 1.00 15.32 C ATOM 402 CG ARG A 28 4.138 8.196 1.845 1.00 53.34 C ATOM 403 CD ARG A 28 2.680 8.483 2.169 1.00 33.12 C ATOM 404 NE ARG A 28 2.518 9.050 3.505 1.00 10.41 N ATOM 405 CZ ARG A 28 2.668 8.353 4.630 1.00 5.44 C ATOM 406 NH1 ARG A 28 2.983 7.064 4.583 1.00 3.24 N ATOM 407 NH2 ARG A 28 2.502 8.946 5.804 1.00 51.31 N ATOM 0 H ARG A 28 6.637 11.098 2.874 1.00 22.22 H new ATOM 0 HA ARG A 28 6.558 8.254 2.986 1.00 53.32 H new ATOM 0 HB2 ARG A 28 4.633 9.975 2.924 1.00 15.32 H new ATOM 0 HB3 ARG A 28 4.922 10.078 1.199 1.00 15.32 H new ATOM 0 HG2 ARG A 28 4.224 7.868 0.809 1.00 53.34 H new ATOM 0 HG3 ARG A 28 4.496 7.377 2.469 1.00 53.34 H new ATOM 0 HD2 ARG A 28 2.274 9.174 1.430 1.00 33.12 H new ATOM 0 HD3 ARG A 28 2.104 7.561 2.094 1.00 33.12 H new ATOM 0 HE ARG A 28 2.276 10.038 3.581 1.00 10.41 H new ATOM 0 HH11 ARG A 28 3.111 6.603 3.682 1.00 3.24 H new ATOM 0 HH12 ARG A 28 3.097 6.535 5.448 1.00 3.24 H new ATOM 0 HH21 ARG A 28 2.259 9.936 5.846 1.00 51.31 H new ATOM 0 HH22 ARG A 28 2.617 8.412 6.666 1.00 51.31 H new ATOM 421 N ALA A 29 7.449 9.670 0.143 1.00 64.15 N ATOM 422 CA ALA A 29 8.073 9.415 -1.149 1.00 43.54 C ATOM 423 C ALA A 29 9.409 8.696 -0.985 1.00 41.43 C ATOM 424 O ALA A 29 9.823 7.931 -1.855 1.00 0.32 O ATOM 425 CB ALA A 29 8.262 10.718 -1.909 1.00 22.10 C ATOM 0 H ALA A 29 7.281 10.656 0.343 1.00 64.15 H new ATOM 0 HA ALA A 29 7.411 8.765 -1.721 1.00 43.54 H new ATOM 0 HB1 ALA A 29 8.729 10.513 -2.872 1.00 22.10 H new ATOM 0 HB2 ALA A 29 7.293 11.190 -2.069 1.00 22.10 H new ATOM 0 HB3 ALA A 29 8.900 11.387 -1.331 1.00 22.10 H new ATOM 431 N LYS A 30 10.081 8.952 0.133 1.00 63.32 N ATOM 432 CA LYS A 30 11.372 8.331 0.407 1.00 21.21 C ATOM 433 C LYS A 30 11.196 7.001 1.134 1.00 71.31 C ATOM 434 O LYS A 30 11.662 5.963 0.667 1.00 20.25 O ATOM 435 CB LYS A 30 12.245 9.269 1.242 1.00 54.31 C ATOM 436 CG LYS A 30 13.721 9.204 0.885 1.00 43.22 C ATOM 437 CD LYS A 30 14.083 10.230 -0.177 1.00 73.04 C ATOM 438 CE LYS A 30 13.793 9.710 -1.575 1.00 54.22 C ATOM 439 NZ LYS A 30 14.497 10.504 -2.620 1.00 13.54 N ATOM 0 H LYS A 30 9.753 9.584 0.863 1.00 63.32 H new ATOM 0 HA LYS A 30 11.863 8.140 -0.547 1.00 21.21 H new ATOM 0 HB2 LYS A 30 11.893 10.292 1.111 1.00 54.31 H new ATOM 0 HB3 LYS A 30 12.124 9.022 2.297 1.00 54.31 H new ATOM 0 HG2 LYS A 30 14.321 9.377 1.779 1.00 43.22 H new ATOM 0 HG3 LYS A 30 13.966 8.205 0.525 1.00 43.22 H new ATOM 0 HD2 LYS A 30 13.520 11.147 -0.005 1.00 73.04 H new ATOM 0 HD3 LYS A 30 15.140 10.484 -0.094 1.00 73.04 H new ATOM 0 HE2 LYS A 30 14.099 8.666 -1.645 1.00 54.22 H new ATOM 0 HE3 LYS A 30 12.719 9.740 -1.758 1.00 54.22 H new ATOM 0 HZ1 LYS A 30 14.273 10.117 -3.559 1.00 13.54 H new ATOM 0 HZ2 LYS A 30 14.187 11.495 -2.571 1.00 13.54 H new ATOM 0 HZ3 LYS A 30 15.524 10.454 -2.461 1.00 13.54 H new ATOM 453 N THR A 31 10.522 7.042 2.277 1.00 61.53 N ATOM 454 CA THR A 31 10.287 5.841 3.070 1.00 13.24 C ATOM 455 C THR A 31 9.511 4.799 2.269 1.00 42.45 C ATOM 456 O THR A 31 9.987 3.684 2.057 1.00 34.10 O ATOM 457 CB THR A 31 9.522 6.190 4.348 1.00 11.02 C ATOM 458 OG1 THR A 31 10.090 7.323 4.978 1.00 32.44 O ATOM 459 CG2 THR A 31 9.500 5.064 5.359 1.00 22.32 C ATOM 0 H THR A 31 10.128 7.894 2.676 1.00 61.53 H new ATOM 0 HA THR A 31 11.256 5.419 3.337 1.00 13.24 H new ATOM 0 HB THR A 31 8.499 6.388 4.028 1.00 11.02 H new ATOM 0 HG1 THR A 31 9.630 8.132 4.672 1.00 32.44 H new ATOM 0 HG21 THR A 31 8.942 5.378 6.241 1.00 22.32 H new ATOM 0 HG22 THR A 31 9.021 4.189 4.919 1.00 22.32 H new ATOM 0 HG23 THR A 31 10.521 4.813 5.646 1.00 22.32 H new ATOM 467 N THR A 32 8.313 5.169 1.828 1.00 45.15 N ATOM 468 CA THR A 32 7.471 4.266 1.053 1.00 43.11 C ATOM 469 C THR A 32 7.978 4.142 -0.384 1.00 2.54 C ATOM 470 O THR A 32 7.921 5.102 -1.152 1.00 63.31 O ATOM 471 CB THR A 32 6.024 4.762 1.051 1.00 61.10 C ATOM 472 OG1 THR A 32 5.538 4.897 2.376 1.00 32.05 O ATOM 473 CG2 THR A 32 5.077 3.846 0.306 1.00 2.45 C ATOM 0 H THR A 32 7.904 6.088 1.994 1.00 45.15 H new ATOM 0 HA THR A 32 7.513 3.282 1.520 1.00 43.11 H new ATOM 0 HB THR A 32 6.050 5.724 0.539 1.00 61.10 H new ATOM 0 HG1 THR A 32 4.612 5.217 2.354 1.00 32.05 H new ATOM 0 HG21 THR A 32 4.068 4.257 0.344 1.00 2.45 H new ATOM 0 HG22 THR A 32 5.395 3.761 -0.733 1.00 2.45 H new ATOM 0 HG23 THR A 32 5.084 2.860 0.770 1.00 2.45 H new ATOM 481 N PRO A 33 8.481 2.953 -0.771 1.00 11.43 N ATOM 482 CA PRO A 33 8.993 2.718 -2.125 1.00 45.13 C ATOM 483 C PRO A 33 7.882 2.622 -3.167 1.00 31.43 C ATOM 484 O PRO A 33 8.153 2.505 -4.362 1.00 12.40 O ATOM 485 CB PRO A 33 9.721 1.381 -2.000 1.00 10.30 C ATOM 486 CG PRO A 33 9.032 0.678 -0.884 1.00 12.03 C ATOM 487 CD PRO A 33 8.589 1.749 0.077 1.00 41.42 C ATOM 0 HA PRO A 33 9.626 3.538 -2.465 1.00 45.13 H new ATOM 0 HB2 PRO A 33 9.660 0.809 -2.926 1.00 10.30 H new ATOM 0 HB3 PRO A 33 10.780 1.525 -1.784 1.00 10.30 H new ATOM 0 HG2 PRO A 33 8.179 0.107 -1.251 1.00 12.03 H new ATOM 0 HG3 PRO A 33 9.703 -0.029 -0.396 1.00 12.03 H new ATOM 0 HD2 PRO A 33 7.636 1.500 0.543 1.00 41.42 H new ATOM 0 HD3 PRO A 33 9.311 1.889 0.882 1.00 41.42 H new ATOM 495 N GLU A 34 6.632 2.672 -2.712 1.00 11.32 N ATOM 496 CA GLU A 34 5.489 2.592 -3.613 1.00 53.25 C ATOM 497 C GLU A 34 5.067 3.982 -4.086 1.00 10.23 C ATOM 498 O GLU A 34 3.878 4.282 -4.191 1.00 54.24 O ATOM 499 CB GLU A 34 4.317 1.895 -2.916 1.00 63.21 C ATOM 500 CG GLU A 34 4.256 0.399 -3.181 1.00 20.42 C ATOM 501 CD GLU A 34 5.556 -0.305 -2.850 1.00 61.21 C ATOM 502 OE1 GLU A 34 5.723 -0.727 -1.686 1.00 20.23 O ATOM 503 OE2 GLU A 34 6.408 -0.437 -3.754 1.00 71.10 O ATOM 0 H GLU A 34 6.387 2.767 -1.726 1.00 11.32 H new ATOM 0 HA GLU A 34 5.783 2.009 -4.486 1.00 53.25 H new ATOM 0 HB2 GLU A 34 4.392 2.063 -1.842 1.00 63.21 H new ATOM 0 HB3 GLU A 34 3.384 2.353 -3.246 1.00 63.21 H new ATOM 0 HG2 GLU A 34 3.450 -0.038 -2.591 1.00 20.42 H new ATOM 0 HG3 GLU A 34 4.012 0.229 -4.230 1.00 20.42 H new ATOM 510 N CYS A 35 6.054 4.829 -4.368 1.00 34.03 N ATOM 511 CA CYS A 35 5.793 6.187 -4.828 1.00 51.31 C ATOM 512 C CYS A 35 6.667 6.538 -6.033 1.00 2.43 C ATOM 513 O CYS A 35 6.737 7.696 -6.441 1.00 20.32 O ATOM 514 CB CYS A 35 6.047 7.179 -3.695 1.00 24.41 C ATOM 515 SG CYS A 35 5.347 6.670 -2.093 1.00 51.41 S ATOM 0 H CYS A 35 7.044 4.596 -4.285 1.00 34.03 H new ATOM 0 HA CYS A 35 4.749 6.247 -5.135 1.00 51.31 H new ATOM 0 HB2 CYS A 35 7.122 7.318 -3.582 1.00 24.41 H new ATOM 0 HB3 CYS A 35 5.628 8.146 -3.972 1.00 24.41 H new ATOM 520 N GLY A 36 7.338 5.533 -6.592 1.00 63.22 N ATOM 521 CA GLY A 36 8.203 5.762 -7.735 1.00 52.33 C ATOM 522 C GLY A 36 7.474 5.683 -9.067 1.00 55.01 C ATOM 523 O GLY A 36 7.692 6.523 -9.940 1.00 64.32 O ATOM 0 H GLY A 36 7.297 4.565 -6.273 1.00 63.22 H new ATOM 0 HA2 GLY A 36 8.666 6.744 -7.640 1.00 52.33 H new ATOM 0 HA3 GLY A 36 9.008 5.027 -7.725 1.00 52.33 H new ATOM 527 N PRO A 37 6.605 4.676 -9.263 1.00 73.14 N ATOM 528 CA PRO A 37 5.868 4.508 -10.515 1.00 23.15 C ATOM 529 C PRO A 37 4.622 5.386 -10.594 1.00 63.30 C ATOM 530 O PRO A 37 4.393 6.064 -11.596 1.00 0.41 O ATOM 531 CB PRO A 37 5.484 3.031 -10.487 1.00 62.32 C ATOM 532 CG PRO A 37 5.355 2.695 -9.040 1.00 11.42 C ATOM 533 CD PRO A 37 6.283 3.615 -8.289 1.00 1.33 C ATOM 0 HA PRO A 37 6.462 4.800 -11.381 1.00 23.15 H new ATOM 0 HB2 PRO A 37 4.548 2.856 -11.018 1.00 62.32 H new ATOM 0 HB3 PRO A 37 6.244 2.416 -10.969 1.00 62.32 H new ATOM 0 HG2 PRO A 37 4.326 2.826 -8.704 1.00 11.42 H new ATOM 0 HG3 PRO A 37 5.618 1.652 -8.861 1.00 11.42 H new ATOM 0 HD2 PRO A 37 5.805 4.023 -7.399 1.00 1.33 H new ATOM 0 HD3 PRO A 37 7.180 3.092 -7.958 1.00 1.33 H new ATOM 541 N THR A 38 3.815 5.367 -9.539 1.00 72.51 N ATOM 542 CA THR A 38 2.590 6.160 -9.501 1.00 5.33 C ATOM 543 C THR A 38 2.731 7.348 -8.558 1.00 31.43 C ATOM 544 O THR A 38 2.143 8.405 -8.786 1.00 73.30 O ATOM 545 CB THR A 38 1.404 5.296 -9.055 1.00 71.42 C ATOM 546 OG1 THR A 38 0.338 6.108 -8.592 1.00 73.30 O ATOM 547 CG2 THR A 38 1.749 4.324 -7.947 1.00 44.04 C ATOM 0 H THR A 38 3.986 4.813 -8.700 1.00 72.51 H new ATOM 0 HA THR A 38 2.409 6.533 -10.509 1.00 5.33 H new ATOM 0 HB THR A 38 1.117 4.727 -9.939 1.00 71.42 H new ATOM 0 HG1 THR A 38 -0.352 5.542 -8.187 1.00 73.30 H new ATOM 0 HG21 THR A 38 0.864 3.746 -7.682 1.00 44.04 H new ATOM 0 HG22 THR A 38 2.535 3.649 -8.287 1.00 44.04 H new ATOM 0 HG23 THR A 38 2.097 4.876 -7.074 1.00 44.04 H new ATOM 555 N GLY A 39 3.489 7.158 -7.485 1.00 33.13 N ATOM 556 CA GLY A 39 3.661 8.216 -6.509 1.00 62.14 C ATOM 557 C GLY A 39 2.504 8.260 -5.525 1.00 14.14 C ATOM 558 O GLY A 39 2.503 9.058 -4.587 1.00 32.31 O ATOM 0 H GLY A 39 3.986 6.293 -7.274 1.00 33.13 H new ATOM 0 HA2 GLY A 39 4.595 8.065 -5.968 1.00 62.14 H new ATOM 0 HA3 GLY A 39 3.741 9.175 -7.021 1.00 62.14 H new ATOM 562 N TYR A 40 1.520 7.390 -5.746 1.00 12.43 N ATOM 563 CA TYR A 40 0.346 7.306 -4.891 1.00 72.12 C ATOM 564 C TYR A 40 0.326 5.961 -4.170 1.00 52.23 C ATOM 565 O TYR A 40 0.432 4.912 -4.806 1.00 63.24 O ATOM 566 CB TYR A 40 -0.923 7.464 -5.731 1.00 3.43 C ATOM 567 CG TYR A 40 -1.151 8.869 -6.247 1.00 2.20 C ATOM 568 CD1 TYR A 40 -0.163 9.541 -6.958 1.00 11.45 C ATOM 569 CD2 TYR A 40 -2.357 9.521 -6.026 1.00 71.14 C ATOM 570 CE1 TYR A 40 -0.371 10.822 -7.431 1.00 41.14 C ATOM 571 CE2 TYR A 40 -2.573 10.803 -6.498 1.00 4.45 C ATOM 572 CZ TYR A 40 -1.577 11.448 -7.199 1.00 61.44 C ATOM 573 OH TYR A 40 -1.789 12.723 -7.671 1.00 3.50 O ATOM 0 H TYR A 40 1.517 6.727 -6.521 1.00 12.43 H new ATOM 0 HA TYR A 40 0.385 8.107 -4.152 1.00 72.12 H new ATOM 0 HB2 TYR A 40 -0.872 6.781 -6.579 1.00 3.43 H new ATOM 0 HB3 TYR A 40 -1.783 7.165 -5.131 1.00 3.43 H new ATOM 0 HD1 TYR A 40 0.783 9.053 -7.143 1.00 11.45 H new ATOM 0 HD2 TYR A 40 -3.139 9.019 -5.476 1.00 71.14 H new ATOM 0 HE1 TYR A 40 0.408 11.331 -7.980 1.00 41.14 H new ATOM 0 HE2 TYR A 40 -3.517 11.296 -6.318 1.00 4.45 H new ATOM 0 HH TYR A 40 -2.690 13.018 -7.423 1.00 3.50 H new ATOM 583 N VAL A 41 0.203 5.987 -2.846 1.00 42.43 N ATOM 584 CA VAL A 41 0.186 4.751 -2.069 1.00 62.13 C ATOM 585 C VAL A 41 -1.144 4.542 -1.349 1.00 74.32 C ATOM 586 O VAL A 41 -1.653 5.442 -0.681 1.00 3.13 O ATOM 587 CB VAL A 41 1.329 4.717 -1.038 1.00 24.30 C ATOM 588 CG1 VAL A 41 2.675 4.875 -1.727 1.00 2.21 C ATOM 589 CG2 VAL A 41 1.135 5.796 0.019 1.00 64.44 C ATOM 0 H VAL A 41 0.115 6.840 -2.293 1.00 42.43 H new ATOM 0 HA VAL A 41 0.324 3.942 -2.786 1.00 62.13 H new ATOM 0 HB VAL A 41 1.311 3.748 -0.540 1.00 24.30 H new ATOM 0 HG11 VAL A 41 3.470 4.849 -0.982 1.00 2.21 H new ATOM 0 HG12 VAL A 41 2.817 4.062 -2.439 1.00 2.21 H new ATOM 0 HG13 VAL A 41 2.704 5.828 -2.255 1.00 2.21 H new ATOM 0 HG21 VAL A 41 1.954 5.753 0.737 1.00 64.44 H new ATOM 0 HG22 VAL A 41 1.122 6.775 -0.459 1.00 64.44 H new ATOM 0 HG23 VAL A 41 0.190 5.632 0.537 1.00 64.44 H new ATOM 599 N GLU A 42 -1.693 3.338 -1.495 1.00 61.52 N ATOM 600 CA GLU A 42 -2.965 2.975 -0.871 1.00 3.23 C ATOM 601 C GLU A 42 -2.745 2.101 0.358 1.00 23.24 C ATOM 602 O GLU A 42 -1.617 1.725 0.676 1.00 50.54 O ATOM 603 CB GLU A 42 -3.849 2.230 -1.878 1.00 62.53 C ATOM 604 CG GLU A 42 -3.087 1.225 -2.724 1.00 13.02 C ATOM 605 CD GLU A 42 -3.858 -0.063 -2.943 1.00 72.20 C ATOM 606 OE1 GLU A 42 -4.806 -0.327 -2.173 1.00 2.41 O ATOM 607 OE2 GLU A 42 -3.513 -0.809 -3.882 1.00 31.14 O ATOM 0 H GLU A 42 -1.272 2.590 -2.046 1.00 61.52 H new ATOM 0 HA GLU A 42 -3.460 3.894 -0.557 1.00 3.23 H new ATOM 0 HB2 GLU A 42 -4.643 1.712 -1.340 1.00 62.53 H new ATOM 0 HB3 GLU A 42 -4.330 2.956 -2.534 1.00 62.53 H new ATOM 0 HG2 GLU A 42 -2.854 1.673 -3.690 1.00 13.02 H new ATOM 0 HG3 GLU A 42 -2.137 0.997 -2.241 1.00 13.02 H new ATOM 614 N LYS A 43 -3.839 1.771 1.042 1.00 11.22 N ATOM 615 CA LYS A 43 -3.777 0.931 2.233 1.00 62.41 C ATOM 616 C LYS A 43 -4.533 -0.374 2.008 1.00 53.12 C ATOM 617 O LYS A 43 -5.747 -0.444 2.202 1.00 1.11 O ATOM 618 CB LYS A 43 -4.358 1.670 3.440 1.00 42.13 C ATOM 619 CG LYS A 43 -3.594 1.420 4.731 1.00 13.50 C ATOM 620 CD LYS A 43 -3.641 2.629 5.649 1.00 11.04 C ATOM 621 CE LYS A 43 -3.566 2.221 7.111 1.00 11.11 C ATOM 622 NZ LYS A 43 -2.771 3.187 7.918 1.00 54.40 N ATOM 0 H LYS A 43 -4.780 2.074 0.790 1.00 11.22 H new ATOM 0 HA LYS A 43 -2.731 0.700 2.433 1.00 62.41 H new ATOM 0 HB2 LYS A 43 -4.364 2.740 3.232 1.00 42.13 H new ATOM 0 HB3 LYS A 43 -5.396 1.366 3.577 1.00 42.13 H new ATOM 0 HG2 LYS A 43 -4.017 0.556 5.244 1.00 13.50 H new ATOM 0 HG3 LYS A 43 -2.557 1.177 4.500 1.00 13.50 H new ATOM 0 HD2 LYS A 43 -2.813 3.298 5.414 1.00 11.04 H new ATOM 0 HD3 LYS A 43 -4.561 3.186 5.472 1.00 11.04 H new ATOM 0 HE2 LYS A 43 -4.574 2.150 7.520 1.00 11.11 H new ATOM 0 HE3 LYS A 43 -3.120 1.230 7.189 1.00 11.11 H new ATOM 0 HZ1 LYS A 43 -2.744 2.872 8.909 1.00 54.40 H new ATOM 0 HZ2 LYS A 43 -1.802 3.237 7.544 1.00 54.40 H new ATOM 0 HZ3 LYS A 43 -3.211 4.128 7.865 1.00 54.40 H new ATOM 636 N ILE A 44 -3.806 -1.405 1.592 1.00 32.43 N ATOM 637 CA ILE A 44 -4.404 -2.710 1.332 1.00 61.52 C ATOM 638 C ILE A 44 -4.373 -3.591 2.578 1.00 63.40 C ATOM 639 O ILE A 44 -3.369 -3.643 3.288 1.00 33.33 O ATOM 640 CB ILE A 44 -3.679 -3.436 0.179 1.00 31.32 C ATOM 641 CG1 ILE A 44 -2.225 -3.730 0.557 1.00 72.31 C ATOM 642 CG2 ILE A 44 -3.740 -2.603 -1.092 1.00 10.33 C ATOM 643 CD1 ILE A 44 -2.051 -5.014 1.337 1.00 31.45 C ATOM 0 H ILE A 44 -2.800 -1.363 1.427 1.00 32.43 H new ATOM 0 HA ILE A 44 -5.441 -2.534 1.047 1.00 61.52 H new ATOM 0 HB ILE A 44 -4.184 -4.385 -0.003 1.00 31.32 H new ATOM 0 HG12 ILE A 44 -1.625 -3.782 -0.352 1.00 72.31 H new ATOM 0 HG13 ILE A 44 -1.837 -2.900 1.148 1.00 72.31 H new ATOM 0 HG21 ILE A 44 -3.224 -3.128 -1.896 1.00 10.33 H new ATOM 0 HG22 ILE A 44 -4.781 -2.443 -1.372 1.00 10.33 H new ATOM 0 HG23 ILE A 44 -3.258 -1.641 -0.920 1.00 10.33 H new ATOM 0 HD11 ILE A 44 -0.996 -5.158 1.570 1.00 31.45 H new ATOM 0 HD12 ILE A 44 -2.623 -4.958 2.263 1.00 31.45 H new ATOM 0 HD13 ILE A 44 -2.408 -5.853 0.740 1.00 31.45 H new ATOM 655 N THR A 45 -5.478 -4.283 2.835 1.00 55.41 N ATOM 656 CA THR A 45 -5.578 -5.167 3.991 1.00 51.25 C ATOM 657 C THR A 45 -5.363 -6.619 3.576 1.00 40.22 C ATOM 658 O THR A 45 -5.964 -7.091 2.612 1.00 1.12 O ATOM 659 CB THR A 45 -6.943 -5.012 4.664 1.00 15.12 C ATOM 660 OG1 THR A 45 -7.244 -3.644 4.879 1.00 3.01 O ATOM 661 CG2 THR A 45 -7.036 -5.718 5.999 1.00 42.42 C ATOM 0 H THR A 45 -6.318 -4.249 2.258 1.00 55.41 H new ATOM 0 HA THR A 45 -4.800 -4.889 4.702 1.00 51.25 H new ATOM 0 HB THR A 45 -7.656 -5.470 3.979 1.00 15.12 H new ATOM 0 HG1 THR A 45 -8.121 -3.566 5.309 1.00 3.01 H new ATOM 0 HG21 THR A 45 -8.029 -5.568 6.422 1.00 42.42 H new ATOM 0 HG22 THR A 45 -6.858 -6.784 5.860 1.00 42.42 H new ATOM 0 HG23 THR A 45 -6.287 -5.311 6.679 1.00 42.42 H new ATOM 669 N CYS A 46 -4.497 -7.320 4.301 1.00 64.32 N ATOM 670 CA CYS A 46 -4.202 -8.714 3.991 1.00 13.53 C ATOM 671 C CYS A 46 -4.938 -9.663 4.924 1.00 55.44 C ATOM 672 O CYS A 46 -4.765 -9.609 6.140 1.00 70.35 O ATOM 673 CB CYS A 46 -2.697 -8.978 4.084 1.00 22.14 C ATOM 674 SG CYS A 46 -1.697 -7.974 2.934 1.00 51.55 S ATOM 0 H CYS A 46 -3.989 -6.948 5.104 1.00 64.32 H new ATOM 0 HA CYS A 46 -4.543 -8.897 2.972 1.00 13.53 H new ATOM 0 HB2 CYS A 46 -2.366 -8.782 5.104 1.00 22.14 H new ATOM 0 HB3 CYS A 46 -2.510 -10.033 3.886 1.00 22.14 H new ATOM 679 N SER A 47 -5.741 -10.551 4.347 1.00 45.25 N ATOM 680 CA SER A 47 -6.475 -11.527 5.138 1.00 42.35 C ATOM 681 C SER A 47 -5.498 -12.427 5.888 1.00 14.03 C ATOM 682 O SER A 47 -5.848 -13.045 6.894 1.00 21.44 O ATOM 683 CB SER A 47 -7.378 -12.369 4.239 1.00 63.32 C ATOM 684 OG SER A 47 -7.947 -13.453 4.956 1.00 14.35 O ATOM 0 H SER A 47 -5.898 -10.614 3.341 1.00 45.25 H new ATOM 0 HA SER A 47 -7.098 -10.998 5.859 1.00 42.35 H new ATOM 0 HB2 SER A 47 -8.171 -11.744 3.828 1.00 63.32 H new ATOM 0 HB3 SER A 47 -6.803 -12.750 3.395 1.00 63.32 H new ATOM 0 HG SER A 47 -8.522 -13.975 4.358 1.00 14.35 H new ATOM 690 N SER A 48 -4.263 -12.487 5.390 1.00 3.45 N ATOM 691 CA SER A 48 -3.226 -13.297 6.006 1.00 4.33 C ATOM 692 C SER A 48 -2.554 -12.535 7.141 1.00 11.24 C ATOM 693 O SER A 48 -1.712 -11.667 6.912 1.00 45.14 O ATOM 694 CB SER A 48 -2.183 -13.709 4.964 1.00 32.31 C ATOM 695 OG SER A 48 -1.514 -14.896 5.355 1.00 44.11 O ATOM 0 H SER A 48 -3.961 -11.980 4.558 1.00 3.45 H new ATOM 0 HA SER A 48 -3.691 -14.194 6.415 1.00 4.33 H new ATOM 0 HB2 SER A 48 -2.668 -13.862 4.000 1.00 32.31 H new ATOM 0 HB3 SER A 48 -1.458 -12.906 4.833 1.00 32.31 H new ATOM 0 HG SER A 48 -0.854 -15.140 4.673 1.00 44.11 H new ATOM 701 N SER A 49 -2.945 -12.869 8.363 1.00 21.11 N ATOM 702 CA SER A 49 -2.404 -12.236 9.565 1.00 51.02 C ATOM 703 C SER A 49 -2.950 -10.822 9.745 1.00 25.33 C ATOM 704 O SER A 49 -2.445 -10.060 10.570 1.00 51.41 O ATOM 705 CB SER A 49 -0.870 -12.200 9.521 1.00 14.34 C ATOM 706 OG SER A 49 -0.313 -13.148 10.416 1.00 42.14 O ATOM 0 H SER A 49 -3.646 -13.586 8.553 1.00 21.11 H new ATOM 0 HA SER A 49 -2.720 -12.837 10.417 1.00 51.02 H new ATOM 0 HB2 SER A 49 -0.527 -12.407 8.507 1.00 14.34 H new ATOM 0 HB3 SER A 49 -0.519 -11.201 9.779 1.00 14.34 H new ATOM 0 HG SER A 49 0.665 -13.107 10.369 1.00 42.14 H new ATOM 712 N LYS A 50 -3.978 -10.472 8.971 1.00 72.14 N ATOM 713 CA LYS A 50 -4.579 -9.142 9.053 1.00 20.52 C ATOM 714 C LYS A 50 -3.495 -8.072 9.110 1.00 2.24 C ATOM 715 O LYS A 50 -3.230 -7.496 10.165 1.00 33.43 O ATOM 716 CB LYS A 50 -5.483 -9.044 10.284 1.00 22.21 C ATOM 717 CG LYS A 50 -6.959 -9.216 9.967 1.00 61.25 C ATOM 718 CD LYS A 50 -7.517 -8.007 9.236 1.00 54.41 C ATOM 719 CE LYS A 50 -8.209 -7.048 10.191 1.00 54.43 C ATOM 720 NZ LYS A 50 -9.685 -7.242 10.202 1.00 32.11 N ATOM 0 H LYS A 50 -4.410 -11.089 8.283 1.00 72.14 H new ATOM 0 HA LYS A 50 -5.183 -8.979 8.160 1.00 20.52 H new ATOM 0 HB2 LYS A 50 -5.184 -9.804 11.006 1.00 22.21 H new ATOM 0 HB3 LYS A 50 -5.332 -8.075 10.760 1.00 22.21 H new ATOM 0 HG2 LYS A 50 -7.099 -10.108 9.357 1.00 61.25 H new ATOM 0 HG3 LYS A 50 -7.515 -9.372 10.892 1.00 61.25 H new ATOM 0 HD2 LYS A 50 -6.709 -7.488 8.720 1.00 54.41 H new ATOM 0 HD3 LYS A 50 -8.223 -8.336 8.474 1.00 54.41 H new ATOM 0 HE2 LYS A 50 -7.817 -7.192 11.198 1.00 54.43 H new ATOM 0 HE3 LYS A 50 -7.980 -6.022 9.904 1.00 54.43 H new ATOM 0 HZ1 LYS A 50 -10.119 -6.569 10.866 1.00 32.11 H new ATOM 0 HZ2 LYS A 50 -10.064 -7.079 9.247 1.00 32.11 H new ATOM 0 HZ3 LYS A 50 -9.905 -8.213 10.501 1.00 32.11 H new ATOM 734 N ARG A 51 -2.858 -7.825 7.972 1.00 1.11 N ATOM 735 CA ARG A 51 -1.789 -6.842 7.898 1.00 14.13 C ATOM 736 C ARG A 51 -2.055 -5.810 6.809 1.00 53.14 C ATOM 737 O ARG A 51 -2.249 -6.155 5.643 1.00 22.30 O ATOM 738 CB ARG A 51 -0.452 -7.543 7.648 1.00 42.52 C ATOM 739 CG ARG A 51 0.532 -7.406 8.797 1.00 52.54 C ATOM 740 CD ARG A 51 1.806 -8.195 8.537 1.00 73.22 C ATOM 741 NE ARG A 51 2.525 -8.495 9.773 1.00 64.03 N ATOM 742 CZ ARG A 51 3.175 -7.583 10.493 1.00 42.13 C ATOM 743 NH1 ARG A 51 3.198 -6.315 10.105 1.00 21.42 N ATOM 744 NH2 ARG A 51 3.803 -7.942 11.604 1.00 50.42 N ATOM 0 H ARG A 51 -3.064 -8.293 7.089 1.00 1.11 H new ATOM 0 HA ARG A 51 -1.748 -6.315 8.851 1.00 14.13 H new ATOM 0 HB2 ARG A 51 -0.636 -8.601 7.462 1.00 42.52 H new ATOM 0 HB3 ARG A 51 -0.001 -7.134 6.744 1.00 42.52 H new ATOM 0 HG2 ARG A 51 0.778 -6.354 8.943 1.00 52.54 H new ATOM 0 HG3 ARG A 51 0.068 -7.756 9.719 1.00 52.54 H new ATOM 0 HD2 ARG A 51 1.558 -9.126 8.026 1.00 73.22 H new ATOM 0 HD3 ARG A 51 2.454 -7.628 7.869 1.00 73.22 H new ATOM 0 HE ARG A 51 2.529 -9.460 10.104 1.00 64.03 H new ATOM 0 HH11 ARG A 51 2.716 -6.034 9.251 1.00 21.42 H new ATOM 0 HH12 ARG A 51 3.698 -5.621 10.661 1.00 21.42 H new ATOM 0 HH21 ARG A 51 3.788 -8.916 11.906 1.00 50.42 H new ATOM 0 HH22 ARG A 51 4.301 -7.244 12.156 1.00 50.42 H new ATOM 758 N ASN A 52 -2.054 -4.540 7.199 1.00 34.42 N ATOM 759 CA ASN A 52 -2.284 -3.451 6.261 1.00 23.12 C ATOM 760 C ASN A 52 -0.958 -2.918 5.730 1.00 31.12 C ATOM 761 O ASN A 52 -0.208 -2.262 6.452 1.00 2.31 O ATOM 762 CB ASN A 52 -3.070 -2.322 6.933 1.00 20.24 C ATOM 763 CG ASN A 52 -2.404 -1.831 8.204 1.00 4.31 C ATOM 764 OD1 ASN A 52 -1.619 -0.883 8.181 1.00 5.34 O ATOM 765 ND2 ASN A 52 -2.714 -2.478 9.323 1.00 3.21 N ATOM 0 H ASN A 52 -1.896 -4.240 8.161 1.00 34.42 H new ATOM 0 HA ASN A 52 -2.869 -3.836 5.426 1.00 23.12 H new ATOM 0 HB2 ASN A 52 -3.174 -1.490 6.236 1.00 20.24 H new ATOM 0 HB3 ASN A 52 -4.076 -2.671 7.165 1.00 20.24 H new ATOM 0 HD21 ASN A 52 -2.296 -2.194 10.209 1.00 3.21 H new ATOM 0 HD22 ASN A 52 -3.370 -3.259 9.296 1.00 3.21 H new ATOM 772 N GLU A 53 -0.673 -3.212 4.468 1.00 41.33 N ATOM 773 CA GLU A 53 0.567 -2.769 3.844 1.00 4.05 C ATOM 774 C GLU A 53 0.337 -1.528 2.991 1.00 61.35 C ATOM 775 O GLU A 53 -0.800 -1.181 2.671 1.00 75.32 O ATOM 776 CB GLU A 53 1.158 -3.891 2.988 1.00 12.24 C ATOM 777 CG GLU A 53 2.424 -4.497 3.568 1.00 2.20 C ATOM 778 CD GLU A 53 3.486 -3.457 3.865 1.00 62.15 C ATOM 779 OE1 GLU A 53 4.297 -3.161 2.963 1.00 30.34 O ATOM 780 OE2 GLU A 53 3.506 -2.937 5.001 1.00 35.21 O ATOM 0 H GLU A 53 -1.283 -3.755 3.857 1.00 41.33 H new ATOM 0 HA GLU A 53 1.272 -2.514 4.635 1.00 4.05 H new ATOM 0 HB2 GLU A 53 0.412 -4.676 2.868 1.00 12.24 H new ATOM 0 HB3 GLU A 53 1.374 -3.502 1.993 1.00 12.24 H new ATOM 0 HG2 GLU A 53 2.179 -5.032 4.485 1.00 2.20 H new ATOM 0 HG3 GLU A 53 2.825 -5.230 2.868 1.00 2.20 H new ATOM 787 N PHE A 54 1.428 -0.866 2.621 1.00 62.12 N ATOM 788 CA PHE A 54 1.351 0.335 1.802 1.00 52.31 C ATOM 789 C PHE A 54 1.672 0.014 0.347 1.00 20.21 C ATOM 790 O PHE A 54 2.838 -0.049 -0.044 1.00 71.11 O ATOM 791 CB PHE A 54 2.314 1.401 2.327 1.00 31.23 C ATOM 792 CG PHE A 54 1.786 2.154 3.515 1.00 44.21 C ATOM 793 CD1 PHE A 54 0.954 3.248 3.343 1.00 53.04 C ATOM 794 CD2 PHE A 54 2.123 1.768 4.802 1.00 60.55 C ATOM 795 CE1 PHE A 54 0.467 3.943 4.434 1.00 20.43 C ATOM 796 CE2 PHE A 54 1.639 2.458 5.896 1.00 31.14 C ATOM 797 CZ PHE A 54 0.810 3.548 5.712 1.00 5.43 C ATOM 0 H PHE A 54 2.376 -1.142 2.876 1.00 62.12 H new ATOM 0 HA PHE A 54 0.333 0.721 1.858 1.00 52.31 H new ATOM 0 HB2 PHE A 54 3.257 0.926 2.598 1.00 31.23 H new ATOM 0 HB3 PHE A 54 2.532 2.108 1.527 1.00 31.23 H new ATOM 0 HD1 PHE A 54 0.683 3.561 2.346 1.00 53.04 H new ATOM 0 HD2 PHE A 54 2.772 0.918 4.952 1.00 60.55 H new ATOM 0 HE1 PHE A 54 -0.181 4.794 4.287 1.00 20.43 H new ATOM 0 HE2 PHE A 54 1.908 2.146 6.894 1.00 31.14 H new ATOM 0 HZ PHE A 54 0.431 4.090 6.566 1.00 5.43 H new ATOM 807 N LYS A 55 0.630 -0.190 -0.449 1.00 44.01 N ATOM 808 CA LYS A 55 0.794 -0.506 -1.863 1.00 73.11 C ATOM 809 C LYS A 55 0.650 0.749 -2.716 1.00 63.12 C ATOM 810 O LYS A 55 0.376 1.830 -2.198 1.00 60.32 O ATOM 811 CB LYS A 55 -0.234 -1.557 -2.289 1.00 13.23 C ATOM 812 CG LYS A 55 0.380 -2.907 -2.622 1.00 41.25 C ATOM 813 CD LYS A 55 -0.503 -3.701 -3.574 1.00 62.10 C ATOM 814 CE LYS A 55 0.041 -3.677 -4.994 1.00 31.24 C ATOM 815 NZ LYS A 55 -0.912 -3.037 -5.943 1.00 13.13 N ATOM 0 H LYS A 55 -0.340 -0.142 -0.139 1.00 44.01 H new ATOM 0 HA LYS A 55 1.796 -0.909 -2.013 1.00 73.11 H new ATOM 0 HB2 LYS A 55 -0.963 -1.686 -1.489 1.00 13.23 H new ATOM 0 HB3 LYS A 55 -0.778 -1.190 -3.159 1.00 13.23 H new ATOM 0 HG2 LYS A 55 1.362 -2.760 -3.072 1.00 41.25 H new ATOM 0 HG3 LYS A 55 0.531 -3.476 -1.704 1.00 41.25 H new ATOM 0 HD2 LYS A 55 -0.576 -4.732 -3.229 1.00 62.10 H new ATOM 0 HD3 LYS A 55 -1.512 -3.290 -3.563 1.00 62.10 H new ATOM 0 HE2 LYS A 55 0.988 -3.137 -5.011 1.00 31.24 H new ATOM 0 HE3 LYS A 55 0.249 -4.696 -5.320 1.00 31.24 H new ATOM 0 HZ1 LYS A 55 -0.504 -3.040 -6.900 1.00 13.13 H new ATOM 0 HZ2 LYS A 55 -1.807 -3.567 -5.946 1.00 13.13 H new ATOM 0 HZ3 LYS A 55 -1.091 -2.056 -5.647 1.00 13.13 H new ATOM 829 N SER A 56 0.835 0.602 -4.024 1.00 61.14 N ATOM 830 CA SER A 56 0.719 1.728 -4.944 1.00 14.20 C ATOM 831 C SER A 56 -0.376 1.468 -5.974 1.00 33.41 C ATOM 832 O SER A 56 -0.452 0.379 -6.545 1.00 61.31 O ATOM 833 CB SER A 56 2.056 1.979 -5.650 1.00 42.24 C ATOM 834 OG SER A 56 2.138 1.260 -6.871 1.00 4.04 O ATOM 0 H SER A 56 1.066 -0.285 -4.471 1.00 61.14 H new ATOM 0 HA SER A 56 0.452 2.615 -4.369 1.00 14.20 H new ATOM 0 HB2 SER A 56 2.172 3.045 -5.845 1.00 42.24 H new ATOM 0 HB3 SER A 56 2.876 1.683 -4.996 1.00 42.24 H new ATOM 0 HG SER A 56 3.001 1.441 -7.300 1.00 4.04 H new ATOM 840 N CYS A 57 -1.223 2.466 -6.213 1.00 64.24 N ATOM 841 CA CYS A 57 -2.305 2.314 -7.181 1.00 63.31 C ATOM 842 C CYS A 57 -2.351 3.498 -8.137 1.00 53.51 C ATOM 843 O CYS A 57 -1.603 4.463 -7.984 1.00 2.13 O ATOM 844 CB CYS A 57 -3.656 2.129 -6.466 1.00 44.32 C ATOM 845 SG CYS A 57 -4.599 3.659 -6.113 1.00 74.43 S ATOM 0 H CYS A 57 -1.183 3.377 -5.756 1.00 64.24 H new ATOM 0 HA CYS A 57 -2.109 1.417 -7.769 1.00 63.31 H new ATOM 0 HB2 CYS A 57 -4.280 1.475 -7.075 1.00 44.32 H new ATOM 0 HB3 CYS A 57 -3.477 1.611 -5.524 1.00 44.32 H new ATOM 850 N ARG A 58 -3.231 3.417 -9.123 1.00 31.41 N ATOM 851 CA ARG A 58 -3.373 4.482 -10.103 1.00 62.35 C ATOM 852 C ARG A 58 -4.455 5.466 -9.674 1.00 33.04 C ATOM 853 O ARG A 58 -5.605 5.085 -9.460 1.00 54.43 O ATOM 854 CB ARG A 58 -3.704 3.898 -11.478 1.00 21.10 C ATOM 855 CG ARG A 58 -2.943 2.621 -11.803 1.00 44.23 C ATOM 856 CD ARG A 58 -3.886 1.484 -12.163 1.00 3.11 C ATOM 857 NE ARG A 58 -3.328 0.618 -13.200 1.00 31.04 N ATOM 858 CZ ARG A 58 -2.267 -0.165 -13.020 1.00 14.44 C ATOM 859 NH1 ARG A 58 -1.645 -0.194 -11.848 1.00 70.32 N ATOM 860 NH2 ARG A 58 -1.825 -0.922 -14.017 1.00 52.21 N ATOM 0 H ARG A 58 -3.857 2.625 -9.266 1.00 31.41 H new ATOM 0 HA ARG A 58 -2.426 5.017 -10.168 1.00 62.35 H new ATOM 0 HB2 ARG A 58 -4.774 3.695 -11.528 1.00 21.10 H new ATOM 0 HB3 ARG A 58 -3.485 4.644 -12.242 1.00 21.10 H new ATOM 0 HG2 ARG A 58 -2.260 2.805 -12.633 1.00 44.23 H new ATOM 0 HG3 ARG A 58 -2.334 2.332 -10.947 1.00 44.23 H new ATOM 0 HD2 ARG A 58 -4.098 0.893 -11.272 1.00 3.11 H new ATOM 0 HD3 ARG A 58 -4.835 1.895 -12.506 1.00 3.11 H new ATOM 0 HE ARG A 58 -3.778 0.614 -14.115 1.00 31.04 H new ATOM 0 HH11 ARG A 58 -1.980 0.386 -11.079 1.00 70.32 H new ATOM 0 HH12 ARG A 58 -0.832 -0.796 -11.717 1.00 70.32 H new ATOM 0 HH21 ARG A 58 -2.299 -0.903 -14.920 1.00 52.21 H new ATOM 0 HH22 ARG A 58 -1.012 -1.522 -13.880 1.00 52.21 H new ATOM 874 N SER A 59 -4.078 6.734 -9.548 1.00 52.53 N ATOM 875 CA SER A 59 -5.016 7.772 -9.139 1.00 74.44 C ATOM 876 C SER A 59 -5.726 8.373 -10.349 1.00 41.43 C ATOM 877 O SER A 59 -6.866 8.827 -10.250 1.00 4.30 O ATOM 878 CB SER A 59 -4.286 8.868 -8.361 1.00 45.24 C ATOM 879 OG SER A 59 -4.923 9.123 -7.121 1.00 1.43 O ATOM 0 H SER A 59 -3.130 7.067 -9.723 1.00 52.53 H new ATOM 0 HA SER A 59 -5.766 7.316 -8.493 1.00 74.44 H new ATOM 0 HB2 SER A 59 -3.252 8.569 -8.188 1.00 45.24 H new ATOM 0 HB3 SER A 59 -4.258 9.782 -8.954 1.00 45.24 H new ATOM 0 HG SER A 59 -4.344 9.685 -6.565 1.00 1.43 H new