USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 349 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 48 MET CE :methyl 164:sc= -0.175 (180deg=-0.616) USER MOD Set 1.2: A 55 TYR OH : rot -31:sc= 0.427 USER MOD Set 2.1: A 35 LYS NZ :NH3+ -157:sc= 0.941 (180deg=0) USER MOD Set 2.2: A 59 TYR OH : rot 15:sc= 0.82 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 TYR OH : rot 180:sc= -0.0418 USER MOD Single : A 50 ASN : amide:sc= -0.0822 K(o=-0.082,f=-0.95) USER MOD Single : A 51 CYS SG : rot 180:sc= 0 USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 SER OG : rot 180:sc= 0.00412 USER MOD Single : A 66 MET CE :methyl -171:sc= 0 (180deg=-0.091) USER MOD Single : A 72 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 98 N VAL A 26 -0.121 7.449 10.177 1.00 0.00 N ATOM 99 CA VAL A 26 0.022 7.996 8.813 1.00 0.00 C ATOM 100 C VAL A 26 -0.282 9.506 8.818 1.00 0.00 C ATOM 101 O VAL A 26 -1.445 9.899 8.668 1.00 0.00 O ATOM 102 CB VAL A 26 -0.861 7.242 7.792 1.00 0.00 C ATOM 103 CG1 VAL A 26 -0.604 7.747 6.366 1.00 0.00 C ATOM 104 CG2 VAL A 26 -0.601 5.729 7.792 1.00 0.00 C ATOM 0 HA VAL A 26 1.054 7.850 8.495 1.00 0.00 H new ATOM 0 HB VAL A 26 -1.890 7.433 8.097 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -1.237 7.201 5.667 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -0.835 8.811 6.310 1.00 0.00 H new ATOM 0 HG13 VAL A 26 0.443 7.589 6.107 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -1.247 5.249 7.057 1.00 0.00 H new ATOM 0 HG22 VAL A 26 0.442 5.539 7.537 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -0.813 5.323 8.781 1.00 0.00 H new ATOM 114 N PRO A 27 0.724 10.373 9.037 1.00 0.00 N ATOM 115 CA PRO A 27 0.559 11.826 8.974 1.00 0.00 C ATOM 116 C PRO A 27 0.455 12.333 7.523 1.00 0.00 C ATOM 117 O PRO A 27 0.796 11.630 6.565 1.00 0.00 O ATOM 118 CB PRO A 27 1.797 12.385 9.684 1.00 0.00 C ATOM 119 CG PRO A 27 2.877 11.349 9.371 1.00 0.00 C ATOM 120 CD PRO A 27 2.103 10.030 9.361 1.00 0.00 C ATOM 0 HA PRO A 27 -0.368 12.151 9.447 1.00 0.00 H new ATOM 0 HB2 PRO A 27 2.065 13.372 9.308 1.00 0.00 H new ATOM 0 HB3 PRO A 27 1.635 12.486 10.757 1.00 0.00 H new ATOM 0 HG2 PRO A 27 3.355 11.543 8.411 1.00 0.00 H new ATOM 0 HG3 PRO A 27 3.665 11.348 10.124 1.00 0.00 H new ATOM 0 HD2 PRO A 27 2.517 9.341 8.625 1.00 0.00 H new ATOM 0 HD3 PRO A 27 2.164 9.535 10.330 1.00 0.00 H new ATOM 128 N ILE A 28 0.018 13.586 7.351 1.00 0.00 N ATOM 129 CA ILE A 28 0.046 14.295 6.062 1.00 0.00 C ATOM 130 C ILE A 28 1.492 14.479 5.557 1.00 0.00 C ATOM 131 O ILE A 28 2.432 14.621 6.345 1.00 0.00 O ATOM 132 CB ILE A 28 -0.739 15.627 6.166 1.00 0.00 C ATOM 133 CG1 ILE A 28 -0.964 16.248 4.768 1.00 0.00 C ATOM 134 CG2 ILE A 28 -0.068 16.629 7.123 1.00 0.00 C ATOM 135 CD1 ILE A 28 -2.026 17.355 4.743 1.00 0.00 C ATOM 0 H ILE A 28 -0.370 14.145 8.111 1.00 0.00 H new ATOM 0 HA ILE A 28 -0.457 13.688 5.310 1.00 0.00 H new ATOM 0 HB ILE A 28 -1.713 15.391 6.594 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -0.020 16.655 4.406 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -1.258 15.460 4.074 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -0.656 17.546 7.161 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -0.008 16.195 8.121 1.00 0.00 H new ATOM 0 HG23 ILE A 28 0.936 16.857 6.766 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -2.126 17.740 3.728 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -2.982 16.949 5.073 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -1.725 18.163 5.410 1.00 0.00 H new ATOM 147 N GLY A 29 1.679 14.478 4.234 1.00 0.00 N ATOM 148 CA GLY A 29 2.978 14.695 3.579 1.00 0.00 C ATOM 149 C GLY A 29 3.905 13.471 3.518 1.00 0.00 C ATOM 150 O GLY A 29 5.057 13.605 3.095 1.00 0.00 O ATOM 0 H GLY A 29 0.918 14.323 3.573 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.798 15.043 2.562 1.00 0.00 H new ATOM 0 HA3 GLY A 29 3.499 15.497 4.102 1.00 0.00 H new ATOM 154 N TRP A 30 3.440 12.282 3.926 1.00 0.00 N ATOM 155 CA TRP A 30 4.171 11.019 3.773 1.00 0.00 C ATOM 156 C TRP A 30 4.349 10.624 2.287 1.00 0.00 C ATOM 157 O TRP A 30 3.598 11.070 1.414 1.00 0.00 O ATOM 158 CB TRP A 30 3.434 9.935 4.578 1.00 0.00 C ATOM 159 CG TRP A 30 4.202 8.661 4.735 1.00 0.00 C ATOM 160 CD1 TRP A 30 4.175 7.632 3.862 1.00 0.00 C ATOM 161 CD2 TRP A 30 5.163 8.290 5.771 1.00 0.00 C ATOM 162 NE1 TRP A 30 5.090 6.672 4.249 1.00 0.00 N ATOM 163 CE2 TRP A 30 5.734 7.031 5.415 1.00 0.00 C ATOM 164 CE3 TRP A 30 5.637 8.901 6.954 1.00 0.00 C ATOM 165 CZ2 TRP A 30 6.744 6.427 6.176 1.00 0.00 C ATOM 166 CZ3 TRP A 30 6.631 8.285 7.741 1.00 0.00 C ATOM 167 CH2 TRP A 30 7.189 7.054 7.352 1.00 0.00 C ATOM 0 H TRP A 30 2.532 12.170 4.378 1.00 0.00 H new ATOM 0 HA TRP A 30 5.182 11.135 4.163 1.00 0.00 H new ATOM 0 HB2 TRP A 30 3.199 10.329 5.567 1.00 0.00 H new ATOM 0 HB3 TRP A 30 2.485 9.716 4.088 1.00 0.00 H new ATOM 0 HD1 TRP A 30 3.536 7.569 2.994 1.00 0.00 H new ATOM 0 HE1 TRP A 30 5.267 5.807 3.738 1.00 0.00 H new ATOM 0 HE3 TRP A 30 5.232 9.854 7.260 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 7.176 5.489 5.862 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 6.967 8.762 8.650 1.00 0.00 H new ATOM 0 HH2 TRP A 30 7.957 6.592 7.955 1.00 0.00 H new ATOM 178 N SER A 31 5.322 9.755 1.990 1.00 0.00 N ATOM 179 CA SER A 31 5.614 9.200 0.651 1.00 0.00 C ATOM 180 C SER A 31 4.614 8.100 0.228 1.00 0.00 C ATOM 181 O SER A 31 4.994 6.978 -0.114 1.00 0.00 O ATOM 182 CB SER A 31 7.063 8.684 0.602 1.00 0.00 C ATOM 183 OG SER A 31 7.989 9.747 0.796 1.00 0.00 O ATOM 0 H SER A 31 5.959 9.400 2.703 1.00 0.00 H new ATOM 0 HA SER A 31 5.497 10.008 -0.071 1.00 0.00 H new ATOM 0 HB2 SER A 31 7.209 7.925 1.371 1.00 0.00 H new ATOM 0 HB3 SER A 31 7.250 8.205 -0.359 1.00 0.00 H new ATOM 0 HG SER A 31 8.903 9.395 0.763 1.00 0.00 H new ATOM 189 N GLU A 32 3.314 8.403 0.276 1.00 0.00 N ATOM 190 CA GLU A 32 2.224 7.534 -0.205 1.00 0.00 C ATOM 191 C GLU A 32 2.251 7.338 -1.745 1.00 0.00 C ATOM 192 O GLU A 32 2.790 8.192 -2.465 1.00 0.00 O ATOM 193 CB GLU A 32 0.866 8.094 0.277 1.00 0.00 C ATOM 194 CG GLU A 32 0.556 9.527 -0.181 1.00 0.00 C ATOM 195 CD GLU A 32 -0.846 9.975 0.277 1.00 0.00 C ATOM 196 OE1 GLU A 32 -1.011 10.359 1.461 1.00 0.00 O ATOM 197 OE2 GLU A 32 -1.792 9.972 -0.547 1.00 0.00 O ATOM 0 H GLU A 32 2.975 9.285 0.661 1.00 0.00 H new ATOM 0 HA GLU A 32 2.371 6.541 0.221 1.00 0.00 H new ATOM 0 HB2 GLU A 32 0.072 7.436 -0.077 1.00 0.00 H new ATOM 0 HB3 GLU A 32 0.843 8.064 1.366 1.00 0.00 H new ATOM 0 HG2 GLU A 32 1.306 10.209 0.220 1.00 0.00 H new ATOM 0 HG3 GLU A 32 0.621 9.585 -1.268 1.00 0.00 H new ATOM 204 N PRO A 33 1.674 6.243 -2.286 1.00 0.00 N ATOM 205 CA PRO A 33 1.579 6.009 -3.732 1.00 0.00 C ATOM 206 C PRO A 33 0.571 6.932 -4.441 1.00 0.00 C ATOM 207 O PRO A 33 -0.289 7.554 -3.811 1.00 0.00 O ATOM 208 CB PRO A 33 1.164 4.541 -3.870 1.00 0.00 C ATOM 209 CG PRO A 33 0.368 4.278 -2.596 1.00 0.00 C ATOM 210 CD PRO A 33 1.130 5.100 -1.563 1.00 0.00 C ATOM 0 HA PRO A 33 2.532 6.230 -4.213 1.00 0.00 H new ATOM 0 HB2 PRO A 33 0.560 4.376 -4.762 1.00 0.00 H new ATOM 0 HB3 PRO A 33 2.030 3.884 -3.946 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -0.669 4.602 -2.690 1.00 0.00 H new ATOM 0 HG3 PRO A 33 0.349 3.219 -2.339 1.00 0.00 H new ATOM 0 HD2 PRO A 33 0.470 5.425 -0.758 1.00 0.00 H new ATOM 0 HD3 PRO A 33 1.926 4.512 -1.106 1.00 0.00 H new ATOM 218 N VAL A 34 0.640 6.973 -5.778 1.00 0.00 N ATOM 219 CA VAL A 34 -0.283 7.725 -6.650 1.00 0.00 C ATOM 220 C VAL A 34 -1.390 6.827 -7.208 1.00 0.00 C ATOM 221 O VAL A 34 -1.133 5.723 -7.696 1.00 0.00 O ATOM 222 CB VAL A 34 0.480 8.461 -7.765 1.00 0.00 C ATOM 223 CG1 VAL A 34 1.118 7.538 -8.809 1.00 0.00 C ATOM 224 CG2 VAL A 34 -0.408 9.482 -8.485 1.00 0.00 C ATOM 0 H VAL A 34 1.358 6.471 -6.301 1.00 0.00 H new ATOM 0 HA VAL A 34 -0.772 8.483 -6.038 1.00 0.00 H new ATOM 0 HB VAL A 34 1.289 8.970 -7.242 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.635 8.138 -9.558 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.831 6.874 -8.320 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.342 6.945 -9.293 1.00 0.00 H new ATOM 0 HG21 VAL A 34 0.169 9.980 -9.265 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -1.260 8.971 -8.934 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -0.765 10.222 -7.769 1.00 0.00 H new ATOM 234 N LYS A 35 -2.637 7.299 -7.124 1.00 0.00 N ATOM 235 CA LYS A 35 -3.815 6.599 -7.655 1.00 0.00 C ATOM 236 C LYS A 35 -3.910 6.752 -9.181 1.00 0.00 C ATOM 237 O LYS A 35 -3.652 7.828 -9.722 1.00 0.00 O ATOM 238 CB LYS A 35 -5.069 7.146 -6.951 1.00 0.00 C ATOM 239 CG LYS A 35 -6.249 6.166 -7.035 1.00 0.00 C ATOM 240 CD LYS A 35 -7.590 6.832 -6.704 1.00 0.00 C ATOM 241 CE LYS A 35 -7.671 7.454 -5.298 1.00 0.00 C ATOM 242 NZ LYS A 35 -7.612 6.449 -4.203 1.00 0.00 N ATOM 0 H LYS A 35 -2.862 8.189 -6.680 1.00 0.00 H new ATOM 0 HA LYS A 35 -3.729 5.531 -7.455 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -4.839 7.347 -5.905 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -5.354 8.096 -7.403 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -6.295 5.743 -8.038 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -6.079 5.338 -6.347 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -7.786 7.610 -7.442 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -8.383 6.091 -6.804 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -6.852 8.163 -5.175 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -8.599 8.020 -5.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -8.047 6.844 -3.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -8.128 5.593 -4.490 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -6.620 6.206 -4.007 1.00 0.00 H new ATOM 256 N GLY A 36 -4.343 5.696 -9.867 1.00 0.00 N ATOM 257 CA GLY A 36 -4.622 5.672 -11.310 1.00 0.00 C ATOM 258 C GLY A 36 -6.034 6.131 -11.712 1.00 0.00 C ATOM 259 O GLY A 36 -6.295 6.297 -12.904 1.00 0.00 O ATOM 0 H GLY A 36 -4.517 4.796 -9.420 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -3.894 6.306 -11.815 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -4.469 4.657 -11.676 1.00 0.00 H new ATOM 263 N LEU A 37 -6.946 6.331 -10.744 1.00 0.00 N ATOM 264 CA LEU A 37 -8.353 6.762 -10.910 1.00 0.00 C ATOM 265 C LEU A 37 -9.194 5.874 -11.862 1.00 0.00 C ATOM 266 O LEU A 37 -10.245 6.294 -12.358 1.00 0.00 O ATOM 267 CB LEU A 37 -8.413 8.261 -11.292 1.00 0.00 C ATOM 268 CG LEU A 37 -8.162 9.255 -10.144 1.00 0.00 C ATOM 269 CD1 LEU A 37 -6.684 9.441 -9.807 1.00 0.00 C ATOM 270 CD2 LEU A 37 -8.711 10.620 -10.551 1.00 0.00 C ATOM 0 H LEU A 37 -6.709 6.188 -9.762 1.00 0.00 H new ATOM 0 HA LEU A 37 -8.831 6.627 -9.940 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -7.678 8.447 -12.075 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -9.394 8.469 -11.719 1.00 0.00 H new ATOM 0 HG LEU A 37 -8.657 8.844 -9.264 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -6.584 10.155 -8.989 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -6.256 8.484 -9.508 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -6.156 9.817 -10.683 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -8.540 11.335 -9.747 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -8.205 10.961 -11.454 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -9.781 10.539 -10.744 1.00 0.00 H new ATOM 282 N CYS A 38 -8.739 4.651 -12.142 1.00 0.00 N ATOM 283 CA CYS A 38 -9.359 3.775 -13.144 1.00 0.00 C ATOM 284 C CYS A 38 -10.736 3.213 -12.725 1.00 0.00 C ATOM 285 O CYS A 38 -11.199 3.376 -11.592 1.00 0.00 O ATOM 286 CB CYS A 38 -8.385 2.675 -13.605 1.00 0.00 C ATOM 287 SG CYS A 38 -8.164 1.204 -12.568 1.00 0.00 S ATOM 0 H CYS A 38 -7.929 4.237 -11.681 1.00 0.00 H new ATOM 0 HA CYS A 38 -9.574 4.408 -14.005 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -8.712 2.338 -14.589 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -7.406 3.136 -13.735 1.00 0.00 H new ATOM 292 N LYS A 39 -11.398 2.528 -13.669 1.00 0.00 N ATOM 293 CA LYS A 39 -12.759 1.967 -13.547 1.00 0.00 C ATOM 294 C LYS A 39 -12.841 0.683 -12.689 1.00 0.00 C ATOM 295 O LYS A 39 -13.921 0.107 -12.541 1.00 0.00 O ATOM 296 CB LYS A 39 -13.363 1.754 -14.955 1.00 0.00 C ATOM 297 CG LYS A 39 -13.639 3.059 -15.733 1.00 0.00 C ATOM 298 CD LYS A 39 -12.465 3.562 -16.592 1.00 0.00 C ATOM 299 CE LYS A 39 -12.865 4.846 -17.333 1.00 0.00 C ATOM 300 NZ LYS A 39 -11.774 5.334 -18.218 1.00 0.00 N ATOM 0 H LYS A 39 -10.983 2.339 -14.582 1.00 0.00 H new ATOM 0 HA LYS A 39 -13.354 2.699 -13.002 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -12.683 1.134 -15.539 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -14.296 1.199 -14.857 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -14.503 2.904 -16.379 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -13.910 3.839 -15.021 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -11.598 3.753 -15.960 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -12.174 2.795 -17.309 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -13.759 4.659 -17.927 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -13.119 5.620 -16.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -12.081 6.202 -18.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -10.928 5.536 -17.647 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -11.549 4.605 -18.925 1.00 0.00 H new ATOM 314 N ALA A 40 -11.720 0.247 -12.115 1.00 0.00 N ATOM 315 CA ALA A 40 -11.567 -0.917 -11.238 1.00 0.00 C ATOM 316 C ALA A 40 -10.839 -0.544 -9.926 1.00 0.00 C ATOM 317 O ALA A 40 -10.291 0.554 -9.804 1.00 0.00 O ATOM 318 CB ALA A 40 -10.808 -1.987 -12.037 1.00 0.00 C ATOM 0 H ALA A 40 -10.833 0.730 -12.259 1.00 0.00 H new ATOM 0 HA ALA A 40 -12.541 -1.300 -10.933 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -10.672 -2.874 -11.419 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -11.379 -2.249 -12.928 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -9.834 -1.598 -12.332 1.00 0.00 H new ATOM 324 N ARG A 41 -10.812 -1.455 -8.941 1.00 0.00 N ATOM 325 CA ARG A 41 -10.105 -1.302 -7.653 1.00 0.00 C ATOM 326 C ARG A 41 -9.362 -2.589 -7.274 1.00 0.00 C ATOM 327 O ARG A 41 -9.984 -3.573 -6.872 1.00 0.00 O ATOM 328 CB ARG A 41 -11.073 -0.869 -6.533 1.00 0.00 C ATOM 329 CG ARG A 41 -11.722 0.500 -6.798 1.00 0.00 C ATOM 330 CD ARG A 41 -12.367 1.095 -5.539 1.00 0.00 C ATOM 331 NE ARG A 41 -13.495 0.281 -5.045 1.00 0.00 N ATOM 332 CZ ARG A 41 -14.171 0.464 -3.924 1.00 0.00 C ATOM 333 NH1 ARG A 41 -13.889 1.429 -3.095 1.00 0.00 N ATOM 334 NH2 ARG A 41 -15.157 -0.327 -3.611 1.00 0.00 N ATOM 0 H ARG A 41 -11.297 -2.349 -9.018 1.00 0.00 H new ATOM 0 HA ARG A 41 -9.363 -0.512 -7.774 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -11.855 -1.621 -6.425 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -10.533 -0.832 -5.587 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -10.968 1.189 -7.177 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -12.478 0.396 -7.576 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -11.615 1.182 -4.755 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -12.718 2.104 -5.756 1.00 0.00 H new ATOM 0 HE ARG A 41 -13.783 -0.504 -5.629 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -13.125 2.073 -3.302 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -14.432 1.541 -2.239 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -15.412 -1.094 -4.233 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -15.674 -0.179 -2.744 1.00 0.00 H new ATOM 348 N PHE A 42 -8.037 -2.583 -7.422 1.00 0.00 N ATOM 349 CA PHE A 42 -7.155 -3.716 -7.095 1.00 0.00 C ATOM 350 C PHE A 42 -6.592 -3.604 -5.668 1.00 0.00 C ATOM 351 O PHE A 42 -6.455 -2.502 -5.131 1.00 0.00 O ATOM 352 CB PHE A 42 -6.016 -3.794 -8.124 1.00 0.00 C ATOM 353 CG PHE A 42 -6.464 -3.651 -9.570 1.00 0.00 C ATOM 354 CD1 PHE A 42 -7.316 -4.615 -10.145 1.00 0.00 C ATOM 355 CD2 PHE A 42 -6.065 -2.534 -10.331 1.00 0.00 C ATOM 356 CE1 PHE A 42 -7.767 -4.462 -11.468 1.00 0.00 C ATOM 357 CE2 PHE A 42 -6.513 -2.383 -11.655 1.00 0.00 C ATOM 358 CZ PHE A 42 -7.364 -3.346 -12.223 1.00 0.00 C ATOM 0 H PHE A 42 -7.530 -1.774 -7.781 1.00 0.00 H new ATOM 0 HA PHE A 42 -7.743 -4.633 -7.137 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -5.289 -3.013 -7.903 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -5.503 -4.749 -8.008 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -7.624 -5.474 -9.568 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -5.413 -1.791 -9.896 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -8.423 -5.201 -11.904 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -6.203 -1.527 -12.236 1.00 0.00 H new ATOM 0 HZ PHE A 42 -7.709 -3.229 -13.240 1.00 0.00 H new ATOM 368 N THR A 43 -6.224 -4.739 -5.068 1.00 0.00 N ATOM 369 CA THR A 43 -5.793 -4.844 -3.661 1.00 0.00 C ATOM 370 C THR A 43 -4.272 -4.975 -3.571 1.00 0.00 C ATOM 371 O THR A 43 -3.725 -6.036 -3.877 1.00 0.00 O ATOM 372 CB THR A 43 -6.472 -6.029 -2.946 1.00 0.00 C ATOM 373 OG1 THR A 43 -7.875 -5.985 -3.124 1.00 0.00 O ATOM 374 CG2 THR A 43 -6.241 -5.992 -1.434 1.00 0.00 C ATOM 0 H THR A 43 -6.215 -5.636 -5.554 1.00 0.00 H new ATOM 0 HA THR A 43 -6.100 -3.928 -3.157 1.00 0.00 H new ATOM 0 HB THR A 43 -6.035 -6.928 -3.381 1.00 0.00 H new ATOM 0 HG1 THR A 43 -8.287 -6.746 -2.664 1.00 0.00 H new ATOM 0 HG21 THR A 43 -6.736 -6.845 -0.969 1.00 0.00 H new ATOM 0 HG22 THR A 43 -5.172 -6.037 -1.228 1.00 0.00 H new ATOM 0 HG23 THR A 43 -6.650 -5.068 -1.026 1.00 0.00 H new ATOM 382 N ARG A 44 -3.580 -3.898 -3.169 1.00 0.00 N ATOM 383 CA ARG A 44 -2.117 -3.861 -2.953 1.00 0.00 C ATOM 384 C ARG A 44 -1.789 -3.415 -1.526 1.00 0.00 C ATOM 385 O ARG A 44 -2.598 -2.740 -0.885 1.00 0.00 O ATOM 386 CB ARG A 44 -1.406 -2.958 -3.986 1.00 0.00 C ATOM 387 CG ARG A 44 -1.817 -3.156 -5.455 1.00 0.00 C ATOM 388 CD ARG A 44 -1.581 -4.556 -6.042 1.00 0.00 C ATOM 389 NE ARG A 44 -0.183 -4.761 -6.462 1.00 0.00 N ATOM 390 CZ ARG A 44 0.262 -5.413 -7.522 1.00 0.00 C ATOM 391 NH1 ARG A 44 -0.532 -5.979 -8.387 1.00 0.00 N ATOM 392 NH2 ARG A 44 1.539 -5.502 -7.728 1.00 0.00 N ATOM 0 H ARG A 44 -4.030 -3.003 -2.979 1.00 0.00 H new ATOM 0 HA ARG A 44 -1.742 -4.875 -3.093 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -1.589 -1.918 -3.716 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -0.332 -3.124 -3.905 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -2.877 -2.919 -5.549 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -1.273 -2.433 -6.063 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -1.848 -5.308 -5.300 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -2.240 -4.704 -6.898 1.00 0.00 H new ATOM 0 HE ARG A 44 0.529 -4.348 -5.860 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -1.543 -5.929 -8.260 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -0.142 -6.472 -9.191 1.00 0.00 H new ATOM 0 HH21 ARG A 44 2.192 -5.071 -7.074 1.00 0.00 H new ATOM 0 HH22 ARG A 44 1.890 -6.004 -8.544 1.00 0.00 H new ATOM 406 N TYR A 45 -0.593 -3.765 -1.060 1.00 0.00 N ATOM 407 CA TYR A 45 -0.131 -3.639 0.326 1.00 0.00 C ATOM 408 C TYR A 45 1.205 -2.888 0.398 1.00 0.00 C ATOM 409 O TYR A 45 2.276 -3.477 0.263 1.00 0.00 O ATOM 410 CB TYR A 45 -0.024 -5.035 0.956 1.00 0.00 C ATOM 411 CG TYR A 45 -1.341 -5.778 1.065 1.00 0.00 C ATOM 412 CD1 TYR A 45 -2.207 -5.503 2.137 1.00 0.00 C ATOM 413 CD2 TYR A 45 -1.695 -6.744 0.103 1.00 0.00 C ATOM 414 CE1 TYR A 45 -3.398 -6.242 2.286 1.00 0.00 C ATOM 415 CE2 TYR A 45 -2.893 -7.472 0.238 1.00 0.00 C ATOM 416 CZ TYR A 45 -3.743 -7.229 1.338 1.00 0.00 C ATOM 417 OH TYR A 45 -4.898 -7.933 1.487 1.00 0.00 O ATOM 0 H TYR A 45 0.120 -4.166 -1.669 1.00 0.00 H new ATOM 0 HA TYR A 45 -0.856 -3.053 0.891 1.00 0.00 H new ATOM 0 HB2 TYR A 45 0.669 -5.634 0.365 1.00 0.00 H new ATOM 0 HB3 TYR A 45 0.408 -4.938 1.952 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -1.960 -4.726 2.846 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -1.046 -6.927 -0.741 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -4.048 -6.053 3.127 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -3.161 -8.215 -0.499 1.00 0.00 H new ATOM 0 HH TYR A 45 -4.989 -8.572 0.750 1.00 0.00 H new ATOM 427 N TYR A 46 1.154 -1.571 0.577 1.00 0.00 N ATOM 428 CA TYR A 46 2.350 -0.718 0.585 1.00 0.00 C ATOM 429 C TYR A 46 2.903 -0.536 2.008 1.00 0.00 C ATOM 430 O TYR A 46 2.135 -0.334 2.951 1.00 0.00 O ATOM 431 CB TYR A 46 2.002 0.657 -0.007 1.00 0.00 C ATOM 432 CG TYR A 46 1.796 0.696 -1.512 1.00 0.00 C ATOM 433 CD1 TYR A 46 0.549 0.358 -2.078 1.00 0.00 C ATOM 434 CD2 TYR A 46 2.845 1.137 -2.346 1.00 0.00 C ATOM 435 CE1 TYR A 46 0.337 0.502 -3.464 1.00 0.00 C ATOM 436 CE2 TYR A 46 2.637 1.278 -3.731 1.00 0.00 C ATOM 437 CZ TYR A 46 1.376 0.985 -4.289 1.00 0.00 C ATOM 438 OH TYR A 46 1.167 1.158 -5.621 1.00 0.00 O ATOM 0 H TYR A 46 0.283 -1.060 0.721 1.00 0.00 H new ATOM 0 HA TYR A 46 3.117 -1.205 -0.017 1.00 0.00 H new ATOM 0 HB2 TYR A 46 1.094 1.020 0.475 1.00 0.00 H new ATOM 0 HB3 TYR A 46 2.799 1.354 0.250 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -0.246 -0.012 -1.447 1.00 0.00 H new ATOM 0 HD2 TYR A 46 3.811 1.367 -1.920 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -0.619 0.243 -3.894 1.00 0.00 H new ATOM 0 HE2 TYR A 46 3.444 1.611 -4.367 1.00 0.00 H new ATOM 0 HH TYR A 46 1.986 1.498 -6.039 1.00 0.00 H new ATOM 448 N CYS A 47 4.228 -0.562 2.182 1.00 0.00 N ATOM 449 CA CYS A 47 4.890 -0.255 3.450 1.00 0.00 C ATOM 450 C CYS A 47 4.885 1.253 3.757 1.00 0.00 C ATOM 451 O CYS A 47 5.611 2.028 3.131 1.00 0.00 O ATOM 452 CB CYS A 47 6.320 -0.791 3.429 1.00 0.00 C ATOM 453 SG CYS A 47 6.431 -2.589 3.375 1.00 0.00 S ATOM 0 H CYS A 47 4.879 -0.801 1.434 1.00 0.00 H new ATOM 0 HA CYS A 47 4.329 -0.745 4.246 1.00 0.00 H new ATOM 0 HB2 CYS A 47 6.838 -0.380 2.563 1.00 0.00 H new ATOM 0 HB3 CYS A 47 6.844 -0.432 4.314 1.00 0.00 H new ATOM 458 N MET A 48 4.096 1.671 4.748 1.00 0.00 N ATOM 459 CA MET A 48 4.117 3.023 5.318 1.00 0.00 C ATOM 460 C MET A 48 5.082 3.069 6.515 1.00 0.00 C ATOM 461 O MET A 48 4.686 3.160 7.679 1.00 0.00 O ATOM 462 CB MET A 48 2.692 3.496 5.651 1.00 0.00 C ATOM 463 CG MET A 48 1.789 3.410 4.413 1.00 0.00 C ATOM 464 SD MET A 48 0.350 4.507 4.444 1.00 0.00 S ATOM 465 CE MET A 48 1.113 6.025 3.809 1.00 0.00 C ATOM 0 H MET A 48 3.406 1.064 5.190 1.00 0.00 H new ATOM 0 HA MET A 48 4.497 3.732 4.582 1.00 0.00 H new ATOM 0 HB2 MET A 48 2.278 2.884 6.452 1.00 0.00 H new ATOM 0 HB3 MET A 48 2.720 4.523 6.016 1.00 0.00 H new ATOM 0 HG2 MET A 48 2.385 3.640 3.530 1.00 0.00 H new ATOM 0 HG3 MET A 48 1.442 2.382 4.304 1.00 0.00 H new ATOM 0 HE1 MET A 48 0.334 6.719 3.493 1.00 0.00 H new ATOM 0 HE2 MET A 48 1.713 6.486 4.593 1.00 0.00 H new ATOM 0 HE3 MET A 48 1.751 5.783 2.959 1.00 0.00 H new ATOM 475 N GLY A 49 6.377 2.955 6.212 1.00 0.00 N ATOM 476 CA GLY A 49 7.473 2.914 7.184 1.00 0.00 C ATOM 477 C GLY A 49 7.570 1.571 7.909 1.00 0.00 C ATOM 478 O GLY A 49 8.113 0.609 7.361 1.00 0.00 O ATOM 0 H GLY A 49 6.704 2.886 5.248 1.00 0.00 H new ATOM 0 HA2 GLY A 49 8.414 3.115 6.672 1.00 0.00 H new ATOM 0 HA3 GLY A 49 7.333 3.708 7.917 1.00 0.00 H new ATOM 482 N ASN A 50 7.059 1.497 9.143 1.00 0.00 N ATOM 483 CA ASN A 50 7.221 0.326 10.018 1.00 0.00 C ATOM 484 C ASN A 50 6.154 -0.780 9.845 1.00 0.00 C ATOM 485 O ASN A 50 6.304 -1.863 10.412 1.00 0.00 O ATOM 486 CB ASN A 50 7.348 0.785 11.481 1.00 0.00 C ATOM 487 CG ASN A 50 6.040 1.258 12.110 1.00 0.00 C ATOM 488 OD1 ASN A 50 5.111 0.494 12.331 1.00 0.00 O ATOM 489 ND2 ASN A 50 5.911 2.524 12.435 1.00 0.00 N ATOM 0 H ASN A 50 6.518 2.251 9.567 1.00 0.00 H new ATOM 0 HA ASN A 50 8.144 -0.162 9.704 1.00 0.00 H new ATOM 0 HB2 ASN A 50 7.745 -0.039 12.074 1.00 0.00 H new ATOM 0 HB3 ASN A 50 8.076 1.595 11.533 1.00 0.00 H new ATOM 0 HD21 ASN A 50 5.047 2.855 12.864 1.00 0.00 H new ATOM 0 HD22 ASN A 50 6.675 3.176 12.258 1.00 0.00 H new ATOM 496 N CYS A 51 5.099 -0.517 9.070 1.00 0.00 N ATOM 497 CA CYS A 51 3.964 -1.412 8.828 1.00 0.00 C ATOM 498 C CYS A 51 3.526 -1.380 7.356 1.00 0.00 C ATOM 499 O CYS A 51 3.791 -0.403 6.648 1.00 0.00 O ATOM 500 CB CYS A 51 2.797 -0.967 9.723 1.00 0.00 C ATOM 501 SG CYS A 51 2.242 0.738 9.425 1.00 0.00 S ATOM 0 H CYS A 51 5.008 0.368 8.570 1.00 0.00 H new ATOM 0 HA CYS A 51 4.264 -2.434 9.062 1.00 0.00 H new ATOM 0 HB2 CYS A 51 1.956 -1.644 9.569 1.00 0.00 H new ATOM 0 HB3 CYS A 51 3.096 -1.063 10.767 1.00 0.00 H new ATOM 0 HG CYS A 51 1.256 1.019 10.224 1.00 0.00 H new ATOM 506 N CYS A 52 2.787 -2.396 6.901 1.00 0.00 N ATOM 507 CA CYS A 52 2.063 -2.340 5.627 1.00 0.00 C ATOM 508 C CYS A 52 0.634 -1.792 5.810 1.00 0.00 C ATOM 509 O CYS A 52 0.012 -1.986 6.859 1.00 0.00 O ATOM 510 CB CYS A 52 2.030 -3.727 4.975 1.00 0.00 C ATOM 511 SG CYS A 52 3.633 -4.556 4.811 1.00 0.00 S ATOM 0 H CYS A 52 2.674 -3.277 7.403 1.00 0.00 H new ATOM 0 HA CYS A 52 2.595 -1.653 4.969 1.00 0.00 H new ATOM 0 HB2 CYS A 52 1.369 -4.367 5.559 1.00 0.00 H new ATOM 0 HB3 CYS A 52 1.588 -3.632 3.983 1.00 0.00 H new ATOM 516 N LYS A 53 0.086 -1.170 4.759 1.00 0.00 N ATOM 517 CA LYS A 53 -1.296 -0.674 4.665 1.00 0.00 C ATOM 518 C LYS A 53 -1.912 -1.097 3.328 1.00 0.00 C ATOM 519 O LYS A 53 -1.284 -0.943 2.277 1.00 0.00 O ATOM 520 CB LYS A 53 -1.293 0.859 4.822 1.00 0.00 C ATOM 521 CG LYS A 53 -2.712 1.426 4.995 1.00 0.00 C ATOM 522 CD LYS A 53 -2.735 2.957 4.916 1.00 0.00 C ATOM 523 CE LYS A 53 -4.165 3.517 4.920 1.00 0.00 C ATOM 524 NZ LYS A 53 -4.839 3.353 6.236 1.00 0.00 N ATOM 0 H LYS A 53 0.619 -0.989 3.908 1.00 0.00 H new ATOM 0 HA LYS A 53 -1.903 -1.104 5.462 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -0.686 1.133 5.685 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -0.826 1.312 3.947 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -3.363 1.014 4.224 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -3.115 1.107 5.956 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -2.182 3.371 5.759 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -2.223 3.280 4.010 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -4.138 4.575 4.659 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -4.751 3.014 4.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -5.800 3.747 6.185 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -4.891 2.342 6.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -4.297 3.855 6.968 1.00 0.00 H new ATOM 538 N VAL A 54 -3.133 -1.634 3.362 1.00 0.00 N ATOM 539 CA VAL A 54 -3.920 -1.912 2.150 1.00 0.00 C ATOM 540 C VAL A 54 -4.537 -0.623 1.582 1.00 0.00 C ATOM 541 O VAL A 54 -4.908 0.276 2.341 1.00 0.00 O ATOM 542 CB VAL A 54 -4.980 -2.994 2.430 1.00 0.00 C ATOM 543 CG1 VAL A 54 -6.238 -2.470 3.131 1.00 0.00 C ATOM 544 CG2 VAL A 54 -5.365 -3.709 1.134 1.00 0.00 C ATOM 0 H VAL A 54 -3.608 -1.890 4.228 1.00 0.00 H new ATOM 0 HA VAL A 54 -3.251 -2.303 1.383 1.00 0.00 H new ATOM 0 HB VAL A 54 -4.514 -3.694 3.124 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -6.934 -3.293 3.292 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -5.964 -2.033 4.091 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -6.712 -1.711 2.509 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -6.115 -4.471 1.348 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -5.773 -2.986 0.427 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -4.482 -4.180 0.702 1.00 0.00 H new ATOM 554 N TYR A 55 -4.666 -0.532 0.257 1.00 0.00 N ATOM 555 CA TYR A 55 -5.126 0.688 -0.432 1.00 0.00 C ATOM 556 C TYR A 55 -6.529 0.577 -1.045 1.00 0.00 C ATOM 557 O TYR A 55 -7.458 1.222 -0.558 1.00 0.00 O ATOM 558 CB TYR A 55 -4.051 1.161 -1.421 1.00 0.00 C ATOM 559 CG TYR A 55 -3.136 2.178 -0.774 1.00 0.00 C ATOM 560 CD1 TYR A 55 -2.108 1.759 0.091 1.00 0.00 C ATOM 561 CD2 TYR A 55 -3.407 3.547 -0.938 1.00 0.00 C ATOM 562 CE1 TYR A 55 -1.349 2.716 0.794 1.00 0.00 C ATOM 563 CE2 TYR A 55 -2.651 4.509 -0.242 1.00 0.00 C ATOM 564 CZ TYR A 55 -1.625 4.092 0.634 1.00 0.00 C ATOM 565 OH TYR A 55 -0.918 5.015 1.340 1.00 0.00 O ATOM 0 H TYR A 55 -4.455 -1.303 -0.376 1.00 0.00 H new ATOM 0 HA TYR A 55 -5.255 1.463 0.323 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -3.467 0.308 -1.766 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -4.526 1.599 -2.299 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -1.901 0.706 0.216 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -4.199 3.863 -1.601 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -0.557 2.397 1.455 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -2.855 5.561 -0.377 1.00 0.00 H new ATOM 0 HH TYR A 55 -0.652 4.634 2.203 1.00 0.00 H new ATOM 575 N GLU A 56 -6.684 -0.237 -2.092 1.00 0.00 N ATOM 576 CA GLU A 56 -7.950 -0.530 -2.802 1.00 0.00 C ATOM 577 C GLU A 56 -8.501 0.686 -3.573 1.00 0.00 C ATOM 578 O GLU A 56 -9.430 1.367 -3.132 1.00 0.00 O ATOM 579 CB GLU A 56 -9.018 -1.156 -1.880 1.00 0.00 C ATOM 580 CG GLU A 56 -8.572 -2.465 -1.223 1.00 0.00 C ATOM 581 CD GLU A 56 -9.722 -3.062 -0.389 1.00 0.00 C ATOM 582 OE1 GLU A 56 -10.632 -3.706 -0.968 1.00 0.00 O ATOM 583 OE2 GLU A 56 -9.735 -2.881 0.853 1.00 0.00 O ATOM 0 H GLU A 56 -5.894 -0.740 -2.495 1.00 0.00 H new ATOM 0 HA GLU A 56 -7.698 -1.283 -3.549 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -9.279 -0.439 -1.101 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -9.923 -1.340 -2.459 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -8.261 -3.176 -1.988 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -7.707 -2.284 -0.585 1.00 0.00 H new ATOM 590 N GLY A 57 -7.924 0.964 -4.749 1.00 0.00 N ATOM 591 CA GLY A 57 -8.274 2.174 -5.514 1.00 0.00 C ATOM 592 C GLY A 57 -7.614 2.369 -6.881 1.00 0.00 C ATOM 593 O GLY A 57 -7.673 3.477 -7.406 1.00 0.00 O ATOM 0 H GLY A 57 -7.218 0.375 -5.191 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -9.354 2.177 -5.660 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -8.033 3.041 -4.899 1.00 0.00 H new ATOM 597 N CYS A 58 -7.002 1.325 -7.452 1.00 0.00 N ATOM 598 CA CYS A 58 -6.247 1.312 -8.714 1.00 0.00 C ATOM 599 C CYS A 58 -4.842 1.922 -8.555 1.00 0.00 C ATOM 600 O CYS A 58 -4.656 3.135 -8.668 1.00 0.00 O ATOM 601 CB CYS A 58 -7.069 1.935 -9.851 1.00 0.00 C ATOM 602 SG CYS A 58 -6.460 1.533 -11.504 1.00 0.00 S ATOM 0 H CYS A 58 -7.022 0.403 -7.016 1.00 0.00 H new ATOM 0 HA CYS A 58 -6.072 0.274 -8.997 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -8.102 1.600 -9.764 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -7.074 3.018 -9.730 1.00 0.00 H new ATOM 607 N TYR A 59 -3.856 1.065 -8.260 1.00 0.00 N ATOM 608 CA TYR A 59 -2.483 1.444 -7.884 1.00 0.00 C ATOM 609 C TYR A 59 -1.395 0.612 -8.593 1.00 0.00 C ATOM 610 O TYR A 59 -0.523 1.182 -9.248 1.00 0.00 O ATOM 611 CB TYR A 59 -2.346 1.351 -6.355 1.00 0.00 C ATOM 612 CG TYR A 59 -3.013 2.485 -5.601 1.00 0.00 C ATOM 613 CD1 TYR A 59 -2.341 3.713 -5.455 1.00 0.00 C ATOM 614 CD2 TYR A 59 -4.296 2.317 -5.048 1.00 0.00 C ATOM 615 CE1 TYR A 59 -2.949 4.785 -4.776 1.00 0.00 C ATOM 616 CE2 TYR A 59 -4.917 3.388 -4.380 1.00 0.00 C ATOM 617 CZ TYR A 59 -4.252 4.628 -4.252 1.00 0.00 C ATOM 618 OH TYR A 59 -4.883 5.652 -3.616 1.00 0.00 O ATOM 0 H TYR A 59 -3.994 0.055 -8.276 1.00 0.00 H new ATOM 0 HA TYR A 59 -2.319 2.469 -8.218 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -2.773 0.406 -6.020 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -1.287 1.331 -6.097 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -1.350 3.834 -5.868 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -4.803 1.368 -5.136 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -2.424 5.721 -4.656 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -5.905 3.262 -3.964 1.00 0.00 H new ATOM 0 HH TYR A 59 -4.415 6.492 -3.805 1.00 0.00 H new ATOM 628 N THR A 60 -1.438 -0.721 -8.445 1.00 0.00 N ATOM 629 CA THR A 60 -0.585 -1.776 -9.064 1.00 0.00 C ATOM 630 C THR A 60 0.945 -1.675 -8.899 1.00 0.00 C ATOM 631 O THR A 60 1.656 -2.589 -9.318 1.00 0.00 O ATOM 632 CB THR A 60 -0.970 -2.059 -10.536 1.00 0.00 C ATOM 633 OG1 THR A 60 -0.800 -0.942 -11.387 1.00 0.00 O ATOM 634 CG2 THR A 60 -2.435 -2.481 -10.661 1.00 0.00 C ATOM 0 H THR A 60 -2.136 -1.140 -7.830 1.00 0.00 H new ATOM 0 HA THR A 60 -0.834 -2.634 -8.440 1.00 0.00 H new ATOM 0 HB THR A 60 -0.295 -2.858 -10.843 1.00 0.00 H new ATOM 0 HG1 THR A 60 -1.058 -1.185 -12.301 1.00 0.00 H new ATOM 0 HG21 THR A 60 -2.671 -2.672 -11.708 1.00 0.00 H new ATOM 0 HG22 THR A 60 -2.603 -3.388 -10.080 1.00 0.00 H new ATOM 0 HG23 THR A 60 -3.077 -1.685 -10.284 1.00 0.00 H new ATOM 642 N GLY A 61 1.477 -0.633 -8.253 1.00 0.00 N ATOM 643 CA GLY A 61 2.923 -0.403 -8.080 1.00 0.00 C ATOM 644 C GLY A 61 3.554 -1.072 -6.847 1.00 0.00 C ATOM 645 O GLY A 61 4.774 -1.251 -6.804 1.00 0.00 O ATOM 0 H GLY A 61 0.904 0.094 -7.824 1.00 0.00 H new ATOM 0 HA2 GLY A 61 3.440 -0.760 -8.971 1.00 0.00 H new ATOM 0 HA3 GLY A 61 3.098 0.671 -8.019 1.00 0.00 H new ATOM 649 N GLY A 62 2.741 -1.440 -5.853 1.00 0.00 N ATOM 650 CA GLY A 62 3.155 -2.024 -4.570 1.00 0.00 C ATOM 651 C GLY A 62 2.956 -3.537 -4.501 1.00 0.00 C ATOM 652 O GLY A 62 2.460 -4.160 -5.445 1.00 0.00 O ATOM 0 H GLY A 62 1.729 -1.335 -5.922 1.00 0.00 H new ATOM 0 HA2 GLY A 62 4.207 -1.795 -4.397 1.00 0.00 H new ATOM 0 HA3 GLY A 62 2.590 -1.553 -3.766 1.00 0.00 H new ATOM 656 N TYR A 63 3.329 -4.138 -3.372 1.00 0.00 N ATOM 657 CA TYR A 63 3.248 -5.584 -3.129 1.00 0.00 C ATOM 658 C TYR A 63 1.813 -6.134 -3.258 1.00 0.00 C ATOM 659 O TYR A 63 0.842 -5.488 -2.858 1.00 0.00 O ATOM 660 CB TYR A 63 3.817 -5.870 -1.735 1.00 0.00 C ATOM 661 CG TYR A 63 5.270 -5.465 -1.550 1.00 0.00 C ATOM 662 CD1 TYR A 63 6.298 -6.290 -2.048 1.00 0.00 C ATOM 663 CD2 TYR A 63 5.595 -4.269 -0.877 1.00 0.00 C ATOM 664 CE1 TYR A 63 7.647 -5.931 -1.860 1.00 0.00 C ATOM 665 CE2 TYR A 63 6.944 -3.911 -0.682 1.00 0.00 C ATOM 666 CZ TYR A 63 7.974 -4.743 -1.171 1.00 0.00 C ATOM 667 OH TYR A 63 9.275 -4.389 -0.980 1.00 0.00 O ATOM 0 H TYR A 63 3.707 -3.622 -2.577 1.00 0.00 H new ATOM 0 HA TYR A 63 3.832 -6.095 -3.894 1.00 0.00 H new ATOM 0 HB2 TYR A 63 3.211 -5.347 -0.995 1.00 0.00 H new ATOM 0 HB3 TYR A 63 3.722 -6.936 -1.530 1.00 0.00 H new ATOM 0 HD1 TYR A 63 6.051 -7.200 -2.575 1.00 0.00 H new ATOM 0 HD2 TYR A 63 4.808 -3.626 -0.510 1.00 0.00 H new ATOM 0 HE1 TYR A 63 8.432 -6.566 -2.244 1.00 0.00 H new ATOM 0 HE2 TYR A 63 7.190 -2.999 -0.158 1.00 0.00 H new ATOM 0 HH TYR A 63 9.315 -3.542 -0.488 1.00 0.00 H new ATOM 677 N SER A 64 1.676 -7.344 -3.806 1.00 0.00 N ATOM 678 CA SER A 64 0.392 -8.031 -4.041 1.00 0.00 C ATOM 679 C SER A 64 -0.162 -8.783 -2.817 1.00 0.00 C ATOM 680 O SER A 64 -1.354 -9.095 -2.782 1.00 0.00 O ATOM 681 CB SER A 64 0.552 -9.012 -5.208 1.00 0.00 C ATOM 682 OG SER A 64 1.606 -9.927 -4.942 1.00 0.00 O ATOM 0 H SER A 64 2.479 -7.895 -4.110 1.00 0.00 H new ATOM 0 HA SER A 64 -0.333 -7.250 -4.269 1.00 0.00 H new ATOM 0 HB2 SER A 64 -0.380 -9.556 -5.365 1.00 0.00 H new ATOM 0 HB3 SER A 64 0.760 -8.464 -6.127 1.00 0.00 H new ATOM 0 HG SER A 64 1.697 -10.549 -5.694 1.00 0.00 H new ATOM 688 N ARG A 65 0.670 -9.039 -1.795 1.00 0.00 N ATOM 689 CA ARG A 65 0.307 -9.662 -0.507 1.00 0.00 C ATOM 690 C ARG A 65 0.986 -8.958 0.667 1.00 0.00 C ATOM 691 O ARG A 65 2.088 -8.426 0.530 1.00 0.00 O ATOM 692 CB ARG A 65 0.712 -11.149 -0.513 1.00 0.00 C ATOM 693 CG ARG A 65 -0.297 -12.061 -1.219 1.00 0.00 C ATOM 694 CD ARG A 65 0.181 -13.518 -1.125 1.00 0.00 C ATOM 695 NE ARG A 65 -0.861 -14.476 -1.544 1.00 0.00 N ATOM 696 CZ ARG A 65 -0.805 -15.792 -1.442 1.00 0.00 C ATOM 697 NH1 ARG A 65 0.257 -16.407 -0.998 1.00 0.00 N ATOM 698 NH2 ARG A 65 -1.824 -16.529 -1.782 1.00 0.00 N ATOM 0 H ARG A 65 1.662 -8.807 -1.844 1.00 0.00 H new ATOM 0 HA ARG A 65 -0.772 -9.569 -0.385 1.00 0.00 H new ATOM 0 HB2 ARG A 65 1.682 -11.250 -1.000 1.00 0.00 H new ATOM 0 HB3 ARG A 65 0.835 -11.487 0.516 1.00 0.00 H new ATOM 0 HG2 ARG A 65 -1.280 -11.959 -0.760 1.00 0.00 H new ATOM 0 HG3 ARG A 65 -0.401 -11.767 -2.264 1.00 0.00 H new ATOM 0 HD2 ARG A 65 1.065 -13.649 -1.749 1.00 0.00 H new ATOM 0 HD3 ARG A 65 0.480 -13.735 -0.099 1.00 0.00 H new ATOM 0 HE ARG A 65 -1.709 -14.083 -1.953 1.00 0.00 H new ATOM 0 HH11 ARG A 65 1.077 -15.870 -0.717 1.00 0.00 H new ATOM 0 HH12 ARG A 65 0.267 -17.425 -0.932 1.00 0.00 H new ATOM 0 HH21 ARG A 65 -2.676 -16.091 -2.131 1.00 0.00 H new ATOM 0 HH22 ARG A 65 -1.769 -17.544 -1.699 1.00 0.00 H new ATOM 712 N MET A 66 0.376 -9.055 1.849 1.00 0.00 N ATOM 713 CA MET A 66 0.959 -8.565 3.105 1.00 0.00 C ATOM 714 C MET A 66 2.227 -9.343 3.512 1.00 0.00 C ATOM 715 O MET A 66 3.146 -8.778 4.101 1.00 0.00 O ATOM 716 CB MET A 66 -0.111 -8.592 4.205 1.00 0.00 C ATOM 717 CG MET A 66 0.314 -7.760 5.424 1.00 0.00 C ATOM 718 SD MET A 66 -0.957 -7.559 6.704 1.00 0.00 S ATOM 719 CE MET A 66 -2.105 -6.433 5.861 1.00 0.00 C ATOM 0 H MET A 66 -0.544 -9.479 1.966 1.00 0.00 H new ATOM 0 HA MET A 66 1.286 -7.536 2.954 1.00 0.00 H new ATOM 0 HB2 MET A 66 -1.051 -8.206 3.810 1.00 0.00 H new ATOM 0 HB3 MET A 66 -0.293 -9.622 4.512 1.00 0.00 H new ATOM 0 HG2 MET A 66 1.190 -8.227 5.875 1.00 0.00 H new ATOM 0 HG3 MET A 66 0.620 -6.772 5.080 1.00 0.00 H new ATOM 0 HE1 MET A 66 -2.858 -6.085 6.568 1.00 0.00 H new ATOM 0 HE2 MET A 66 -1.554 -5.579 5.468 1.00 0.00 H new ATOM 0 HE3 MET A 66 -2.593 -6.959 5.040 1.00 0.00 H new ATOM 729 N GLY A 67 2.332 -10.623 3.139 1.00 0.00 N ATOM 730 CA GLY A 67 3.557 -11.415 3.315 1.00 0.00 C ATOM 731 C GLY A 67 4.738 -10.909 2.474 1.00 0.00 C ATOM 732 O GLY A 67 5.875 -10.909 2.942 1.00 0.00 O ATOM 0 H GLY A 67 1.568 -11.142 2.705 1.00 0.00 H new ATOM 0 HA2 GLY A 67 3.839 -11.404 4.368 1.00 0.00 H new ATOM 0 HA3 GLY A 67 3.351 -12.452 3.051 1.00 0.00 H new ATOM 736 N GLU A 68 4.481 -10.449 1.243 1.00 0.00 N ATOM 737 CA GLU A 68 5.510 -9.947 0.318 1.00 0.00 C ATOM 738 C GLU A 68 6.091 -8.587 0.742 1.00 0.00 C ATOM 739 O GLU A 68 7.285 -8.347 0.557 1.00 0.00 O ATOM 740 CB GLU A 68 4.952 -9.862 -1.113 1.00 0.00 C ATOM 741 CG GLU A 68 4.623 -11.228 -1.732 1.00 0.00 C ATOM 742 CD GLU A 68 5.874 -12.109 -1.910 1.00 0.00 C ATOM 743 OE1 GLU A 68 6.630 -11.910 -2.893 1.00 0.00 O ATOM 744 OE2 GLU A 68 6.105 -13.010 -1.068 1.00 0.00 O ATOM 0 H GLU A 68 3.539 -10.414 0.854 1.00 0.00 H new ATOM 0 HA GLU A 68 6.330 -10.664 0.349 1.00 0.00 H new ATOM 0 HB2 GLU A 68 4.050 -9.250 -1.105 1.00 0.00 H new ATOM 0 HB3 GLU A 68 5.678 -9.352 -1.746 1.00 0.00 H new ATOM 0 HG2 GLU A 68 3.904 -11.747 -1.099 1.00 0.00 H new ATOM 0 HG3 GLU A 68 4.146 -11.079 -2.701 1.00 0.00 H new ATOM 751 N CYS A 69 5.283 -7.713 1.352 1.00 0.00 N ATOM 752 CA CYS A 69 5.765 -6.464 1.949 1.00 0.00 C ATOM 753 C CYS A 69 6.504 -6.715 3.282 1.00 0.00 C ATOM 754 O CYS A 69 7.639 -6.265 3.462 1.00 0.00 O ATOM 755 CB CYS A 69 4.585 -5.480 2.058 1.00 0.00 C ATOM 756 SG CYS A 69 3.306 -5.847 3.281 1.00 0.00 S ATOM 0 H CYS A 69 4.277 -7.852 1.445 1.00 0.00 H new ATOM 0 HA CYS A 69 6.517 -6.006 1.307 1.00 0.00 H new ATOM 0 HB2 CYS A 69 4.989 -4.492 2.280 1.00 0.00 H new ATOM 0 HB3 CYS A 69 4.108 -5.417 1.080 1.00 0.00 H new ATOM 761 N ALA A 70 5.913 -7.484 4.204 1.00 0.00 N ATOM 762 CA ALA A 70 6.441 -7.689 5.556 1.00 0.00 C ATOM 763 C ALA A 70 7.719 -8.559 5.635 1.00 0.00 C ATOM 764 O ALA A 70 8.423 -8.494 6.645 1.00 0.00 O ATOM 765 CB ALA A 70 5.325 -8.282 6.424 1.00 0.00 C ATOM 0 H ALA A 70 5.043 -7.987 4.029 1.00 0.00 H new ATOM 0 HA ALA A 70 6.758 -6.713 5.924 1.00 0.00 H new ATOM 0 HB1 ALA A 70 5.697 -8.443 7.436 1.00 0.00 H new ATOM 0 HB2 ALA A 70 4.481 -7.592 6.453 1.00 0.00 H new ATOM 0 HB3 ALA A 70 5.002 -9.233 6.001 1.00 0.00 H new ATOM 771 N ARG A 71 8.071 -9.337 4.593 1.00 0.00 N ATOM 772 CA ARG A 71 9.407 -9.973 4.491 1.00 0.00 C ATOM 773 C ARG A 71 10.548 -8.967 4.284 1.00 0.00 C ATOM 774 O ARG A 71 11.694 -9.261 4.629 1.00 0.00 O ATOM 775 CB ARG A 71 9.457 -11.063 3.399 1.00 0.00 C ATOM 776 CG ARG A 71 9.185 -10.570 1.968 1.00 0.00 C ATOM 777 CD ARG A 71 9.588 -11.591 0.897 1.00 0.00 C ATOM 778 NE ARG A 71 8.805 -12.840 0.976 1.00 0.00 N ATOM 779 CZ ARG A 71 9.093 -13.995 0.403 1.00 0.00 C ATOM 780 NH1 ARG A 71 10.165 -14.163 -0.323 1.00 0.00 N ATOM 781 NH2 ARG A 71 8.314 -15.026 0.559 1.00 0.00 N ATOM 0 H ARG A 71 7.452 -9.542 3.809 1.00 0.00 H new ATOM 0 HA ARG A 71 9.564 -10.447 5.460 1.00 0.00 H new ATOM 0 HB2 ARG A 71 10.440 -11.534 3.423 1.00 0.00 H new ATOM 0 HB3 ARG A 71 8.728 -11.835 3.645 1.00 0.00 H new ATOM 0 HG2 ARG A 71 8.124 -10.341 1.864 1.00 0.00 H new ATOM 0 HG3 ARG A 71 9.729 -9.641 1.800 1.00 0.00 H new ATOM 0 HD2 ARG A 71 9.457 -11.147 -0.090 1.00 0.00 H new ATOM 0 HD3 ARG A 71 10.647 -11.824 1.004 1.00 0.00 H new ATOM 0 HE ARG A 71 7.951 -12.808 1.532 1.00 0.00 H new ATOM 0 HH11 ARG A 71 10.813 -13.388 -0.463 1.00 0.00 H new ATOM 0 HH12 ARG A 71 10.355 -15.070 -0.750 1.00 0.00 H new ATOM 0 HH21 ARG A 71 7.471 -14.947 1.128 1.00 0.00 H new ATOM 0 HH22 ARG A 71 8.546 -15.913 0.112 1.00 0.00 H new ATOM 795 N ASN A 72 10.245 -7.801 3.708 1.00 0.00 N ATOM 796 CA ASN A 72 11.217 -6.783 3.306 1.00 0.00 C ATOM 797 C ASN A 72 11.294 -5.637 4.333 1.00 0.00 C ATOM 798 O ASN A 72 12.376 -5.246 4.776 1.00 0.00 O ATOM 799 CB ASN A 72 10.818 -6.277 1.905 1.00 0.00 C ATOM 800 CG ASN A 72 12.035 -5.808 1.132 1.00 0.00 C ATOM 801 OD1 ASN A 72 12.349 -4.627 1.056 1.00 0.00 O ATOM 802 ND2 ASN A 72 12.776 -6.729 0.556 1.00 0.00 N ATOM 0 H ASN A 72 9.283 -7.531 3.502 1.00 0.00 H new ATOM 0 HA ASN A 72 12.217 -7.214 3.269 1.00 0.00 H new ATOM 0 HB2 ASN A 72 10.318 -7.074 1.355 1.00 0.00 H new ATOM 0 HB3 ASN A 72 10.104 -5.458 1.999 1.00 0.00 H new ATOM 0 HD21 ASN A 72 13.616 -6.461 0.043 1.00 0.00 H new ATOM 0 HD22 ASN A 72 12.511 -7.712 0.622 1.00 0.00 H new ATOM 809 N CYS A 73 10.127 -5.121 4.713 1.00 0.00 N ATOM 810 CA CYS A 73 9.897 -4.094 5.731 1.00 0.00 C ATOM 811 C CYS A 73 10.047 -4.668 7.164 1.00 0.00 C ATOM 812 O CYS A 73 10.038 -5.893 7.329 1.00 0.00 O ATOM 813 CB CYS A 73 8.494 -3.550 5.421 1.00 0.00 C ATOM 814 SG CYS A 73 8.396 -2.930 3.712 1.00 0.00 S ATOM 0 H CYS A 73 9.253 -5.431 4.288 1.00 0.00 H new ATOM 0 HA CYS A 73 10.634 -3.292 5.701 1.00 0.00 H new ATOM 0 HB2 CYS A 73 7.754 -4.337 5.569 1.00 0.00 H new ATOM 0 HB3 CYS A 73 8.249 -2.748 6.117 1.00 0.00 H new