USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=12 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 63 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 72 ASN : amide:sc= -0.0298 X(o=-0.03,f=0) USER MOD Set 2.1: A 48 MET CE :methyl 175:sc= -0.364 (180deg=-0.401) USER MOD Set 2.2: A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=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 USER MOD Single : A 50 ASN : amide:sc=-0.00923 X(o=-0.0092,f=-0.0092) 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 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 66 MET CE :methyl -138:sc= 0 (180deg=-0.216) USER MOD ----------------------------------------------------------------- ATOM 98 N VAL A 26 1.094 7.704 9.438 1.00 0.00 N ATOM 99 CA VAL A 26 2.333 8.440 9.098 1.00 0.00 C ATOM 100 C VAL A 26 2.130 9.964 9.201 1.00 0.00 C ATOM 101 O VAL A 26 0.984 10.426 9.132 1.00 0.00 O ATOM 102 CB VAL A 26 2.823 8.092 7.670 1.00 0.00 C ATOM 103 CG1 VAL A 26 3.477 6.710 7.631 1.00 0.00 C ATOM 104 CG2 VAL A 26 1.720 8.159 6.604 1.00 0.00 C ATOM 0 HA VAL A 26 3.088 8.131 9.821 1.00 0.00 H new ATOM 0 HB VAL A 26 3.557 8.860 7.426 1.00 0.00 H new ATOM 0 HG11 VAL A 26 3.811 6.494 6.616 1.00 0.00 H new ATOM 0 HG12 VAL A 26 4.333 6.693 8.306 1.00 0.00 H new ATOM 0 HG13 VAL A 26 2.754 5.956 7.943 1.00 0.00 H new ATOM 0 HG21 VAL A 26 2.139 7.903 5.631 1.00 0.00 H new ATOM 0 HG22 VAL A 26 0.928 7.454 6.855 1.00 0.00 H new ATOM 0 HG23 VAL A 26 1.309 9.168 6.568 1.00 0.00 H new ATOM 114 N PRO A 27 3.207 10.769 9.324 1.00 0.00 N ATOM 115 CA PRO A 27 3.130 12.227 9.204 1.00 0.00 C ATOM 116 C PRO A 27 2.838 12.677 7.759 1.00 0.00 C ATOM 117 O PRO A 27 2.924 11.894 6.807 1.00 0.00 O ATOM 118 CB PRO A 27 4.489 12.738 9.698 1.00 0.00 C ATOM 119 CG PRO A 27 5.441 11.598 9.345 1.00 0.00 C ATOM 120 CD PRO A 27 4.583 10.357 9.586 1.00 0.00 C ATOM 0 HA PRO A 27 2.306 12.634 9.790 1.00 0.00 H new ATOM 0 HB2 PRO A 27 4.773 13.667 9.204 1.00 0.00 H new ATOM 0 HB3 PRO A 27 4.479 12.937 10.770 1.00 0.00 H new ATOM 0 HG2 PRO A 27 5.782 11.660 8.311 1.00 0.00 H new ATOM 0 HG3 PRO A 27 6.331 11.604 9.975 1.00 0.00 H new ATOM 0 HD2 PRO A 27 4.880 9.542 8.926 1.00 0.00 H new ATOM 0 HD3 PRO A 27 4.695 9.996 10.608 1.00 0.00 H new ATOM 128 N ILE A 28 2.518 13.964 7.586 1.00 0.00 N ATOM 129 CA ILE A 28 2.339 14.603 6.271 1.00 0.00 C ATOM 130 C ILE A 28 3.629 14.533 5.427 1.00 0.00 C ATOM 131 O ILE A 28 4.744 14.573 5.956 1.00 0.00 O ATOM 132 CB ILE A 28 1.809 16.048 6.455 1.00 0.00 C ATOM 133 CG1 ILE A 28 1.355 16.731 5.146 1.00 0.00 C ATOM 134 CG2 ILE A 28 2.834 16.963 7.151 1.00 0.00 C ATOM 135 CD1 ILE A 28 0.188 16.022 4.444 1.00 0.00 C ATOM 0 H ILE A 28 2.373 14.604 8.367 1.00 0.00 H new ATOM 0 HA ILE A 28 1.589 14.051 5.705 1.00 0.00 H new ATOM 0 HB ILE A 28 0.931 15.920 7.088 1.00 0.00 H new ATOM 0 HG12 ILE A 28 1.063 17.758 5.366 1.00 0.00 H new ATOM 0 HG13 ILE A 28 2.202 16.780 4.461 1.00 0.00 H new ATOM 0 HG21 ILE A 28 2.416 17.964 7.257 1.00 0.00 H new ATOM 0 HG22 ILE A 28 3.069 16.562 8.137 1.00 0.00 H new ATOM 0 HG23 ILE A 28 3.744 17.011 6.553 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -0.071 16.562 3.534 1.00 0.00 H new ATOM 0 HD12 ILE A 28 0.481 15.003 4.190 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -0.675 15.996 5.109 1.00 0.00 H new ATOM 147 N GLY A 29 3.482 14.428 4.103 1.00 0.00 N ATOM 148 CA GLY A 29 4.597 14.406 3.146 1.00 0.00 C ATOM 149 C GLY A 29 5.319 13.056 3.003 1.00 0.00 C ATOM 150 O GLY A 29 6.373 12.999 2.364 1.00 0.00 O ATOM 0 H GLY A 29 2.568 14.354 3.656 1.00 0.00 H new ATOM 0 HA2 GLY A 29 4.219 14.702 2.167 1.00 0.00 H new ATOM 0 HA3 GLY A 29 5.326 15.158 3.447 1.00 0.00 H new ATOM 154 N TRP A 30 4.785 11.971 3.581 1.00 0.00 N ATOM 155 CA TRP A 30 5.304 10.607 3.412 1.00 0.00 C ATOM 156 C TRP A 30 5.252 10.135 1.941 1.00 0.00 C ATOM 157 O TRP A 30 4.446 10.621 1.141 1.00 0.00 O ATOM 158 CB TRP A 30 4.520 9.660 4.337 1.00 0.00 C ATOM 159 CG TRP A 30 5.010 8.245 4.328 1.00 0.00 C ATOM 160 CD1 TRP A 30 4.550 7.269 3.514 1.00 0.00 C ATOM 161 CD2 TRP A 30 6.105 7.650 5.088 1.00 0.00 C ATOM 162 NE1 TRP A 30 5.312 6.130 3.676 1.00 0.00 N ATOM 163 CE2 TRP A 30 6.300 6.315 4.620 1.00 0.00 C ATOM 164 CE3 TRP A 30 6.974 8.112 6.099 1.00 0.00 C ATOM 165 CZ2 TRP A 30 7.331 5.496 5.100 1.00 0.00 C ATOM 166 CZ3 TRP A 30 7.995 7.286 6.610 1.00 0.00 C ATOM 167 CH2 TRP A 30 8.181 5.986 6.107 1.00 0.00 C ATOM 0 H TRP A 30 3.967 12.018 4.189 1.00 0.00 H new ATOM 0 HA TRP A 30 6.358 10.598 3.689 1.00 0.00 H new ATOM 0 HB2 TRP A 30 4.570 10.043 5.356 1.00 0.00 H new ATOM 0 HB3 TRP A 30 3.470 9.671 4.043 1.00 0.00 H new ATOM 0 HD1 TRP A 30 3.713 7.366 2.839 1.00 0.00 H new ATOM 0 HE1 TRP A 30 5.163 5.261 3.163 1.00 0.00 H new ATOM 0 HE3 TRP A 30 6.855 9.113 6.487 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 7.471 4.502 4.702 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 8.640 7.654 7.394 1.00 0.00 H new ATOM 0 HH2 TRP A 30 8.976 5.365 6.494 1.00 0.00 H new ATOM 178 N SER A 31 6.089 9.156 1.580 1.00 0.00 N ATOM 179 CA SER A 31 6.154 8.528 0.248 1.00 0.00 C ATOM 180 C SER A 31 5.013 7.514 0.017 1.00 0.00 C ATOM 181 O SER A 31 5.216 6.309 -0.144 1.00 0.00 O ATOM 182 CB SER A 31 7.543 7.908 0.050 1.00 0.00 C ATOM 183 OG SER A 31 7.792 7.658 -1.325 1.00 0.00 O ATOM 0 H SER A 31 6.768 8.761 2.231 1.00 0.00 H new ATOM 0 HA SER A 31 6.006 9.298 -0.509 1.00 0.00 H new ATOM 0 HB2 SER A 31 8.305 8.579 0.446 1.00 0.00 H new ATOM 0 HB3 SER A 31 7.614 6.977 0.612 1.00 0.00 H new ATOM 0 HG SER A 31 8.683 7.264 -1.430 1.00 0.00 H new ATOM 189 N GLU A 32 3.775 8.010 0.038 1.00 0.00 N ATOM 190 CA GLU A 32 2.553 7.267 -0.313 1.00 0.00 C ATOM 191 C GLU A 32 2.399 7.055 -1.843 1.00 0.00 C ATOM 192 O GLU A 32 2.975 7.817 -2.632 1.00 0.00 O ATOM 193 CB GLU A 32 1.328 7.994 0.283 1.00 0.00 C ATOM 194 CG GLU A 32 1.110 9.419 -0.242 1.00 0.00 C ATOM 195 CD GLU A 32 -0.145 10.055 0.387 1.00 0.00 C ATOM 196 OE1 GLU A 32 -0.053 10.611 1.509 1.00 0.00 O ATOM 197 OE2 GLU A 32 -1.233 10.016 -0.238 1.00 0.00 O ATOM 0 H GLU A 32 3.584 8.975 0.309 1.00 0.00 H new ATOM 0 HA GLU A 32 2.628 6.268 0.117 1.00 0.00 H new ATOM 0 HB2 GLU A 32 0.436 7.404 0.074 1.00 0.00 H new ATOM 0 HB3 GLU A 32 1.438 8.034 1.367 1.00 0.00 H new ATOM 0 HG2 GLU A 32 1.984 10.031 -0.017 1.00 0.00 H new ATOM 0 HG3 GLU A 32 1.007 9.399 -1.327 1.00 0.00 H new ATOM 204 N PRO A 33 1.621 6.048 -2.296 1.00 0.00 N ATOM 205 CA PRO A 33 1.341 5.811 -3.720 1.00 0.00 C ATOM 206 C PRO A 33 0.349 6.816 -4.336 1.00 0.00 C ATOM 207 O PRO A 33 -0.204 7.683 -3.652 1.00 0.00 O ATOM 208 CB PRO A 33 0.791 4.384 -3.770 1.00 0.00 C ATOM 209 CG PRO A 33 0.083 4.233 -2.427 1.00 0.00 C ATOM 210 CD PRO A 33 1.013 4.994 -1.488 1.00 0.00 C ATOM 0 HA PRO A 33 2.244 5.943 -4.315 1.00 0.00 H new ATOM 0 HB2 PRO A 33 0.104 4.247 -4.605 1.00 0.00 H new ATOM 0 HB3 PRO A 33 1.588 3.650 -3.889 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -0.919 4.662 -2.444 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -0.023 3.188 -2.137 1.00 0.00 H new ATOM 0 HD2 PRO A 33 0.461 5.415 -0.648 1.00 0.00 H new ATOM 0 HD3 PRO A 33 1.773 4.334 -1.071 1.00 0.00 H new ATOM 218 N VAL A 34 0.088 6.666 -5.641 1.00 0.00 N ATOM 219 CA VAL A 34 -0.908 7.431 -6.414 1.00 0.00 C ATOM 220 C VAL A 34 -1.966 6.506 -7.026 1.00 0.00 C ATOM 221 O VAL A 34 -1.652 5.424 -7.531 1.00 0.00 O ATOM 222 CB VAL A 34 -0.217 8.322 -7.466 1.00 0.00 C ATOM 223 CG1 VAL A 34 0.419 7.533 -8.616 1.00 0.00 C ATOM 224 CG2 VAL A 34 -1.179 9.361 -8.054 1.00 0.00 C ATOM 0 H VAL A 34 0.583 5.982 -6.213 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.438 8.097 -5.733 1.00 0.00 H new ATOM 0 HB VAL A 34 0.582 8.824 -6.920 1.00 0.00 H new ATOM 0 HG11 VAL A 34 0.886 8.225 -9.317 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.174 6.855 -8.218 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -0.350 6.958 -9.132 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -0.653 9.968 -8.791 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -2.015 8.852 -8.534 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.554 10.002 -7.256 1.00 0.00 H new ATOM 234 N LYS A 35 -3.234 6.924 -6.958 1.00 0.00 N ATOM 235 CA LYS A 35 -4.397 6.203 -7.498 1.00 0.00 C ATOM 236 C LYS A 35 -4.567 6.476 -8.999 1.00 0.00 C ATOM 237 O LYS A 35 -4.370 7.604 -9.455 1.00 0.00 O ATOM 238 CB LYS A 35 -5.639 6.655 -6.706 1.00 0.00 C ATOM 239 CG LYS A 35 -6.821 5.674 -6.813 1.00 0.00 C ATOM 240 CD LYS A 35 -8.139 6.291 -6.322 1.00 0.00 C ATOM 241 CE LYS A 35 -8.085 6.667 -4.833 1.00 0.00 C ATOM 242 NZ LYS A 35 -9.358 7.287 -4.375 1.00 0.00 N ATOM 0 H LYS A 35 -3.490 7.804 -6.510 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.256 5.128 -7.390 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -5.369 6.774 -5.657 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -5.955 7.634 -7.067 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -6.935 5.358 -7.850 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -6.602 4.780 -6.229 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -8.364 7.180 -6.911 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -8.953 5.585 -6.487 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -7.880 5.776 -4.240 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -7.261 7.360 -4.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -9.284 7.527 -3.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -9.540 8.151 -4.924 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -10.141 6.616 -4.515 1.00 0.00 H new ATOM 256 N GLY A 36 -5.009 5.473 -9.759 1.00 0.00 N ATOM 257 CA GLY A 36 -5.347 5.588 -11.188 1.00 0.00 C ATOM 258 C GLY A 36 -6.770 6.089 -11.506 1.00 0.00 C ATOM 259 O GLY A 36 -7.069 6.346 -12.672 1.00 0.00 O ATOM 0 H GLY A 36 -5.147 4.531 -9.393 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -4.632 6.263 -11.657 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -5.215 4.611 -11.652 1.00 0.00 H new ATOM 263 N LEU A 37 -7.652 6.223 -10.500 1.00 0.00 N ATOM 264 CA LEU A 37 -9.073 6.636 -10.602 1.00 0.00 C ATOM 265 C LEU A 37 -9.931 5.775 -11.568 1.00 0.00 C ATOM 266 O LEU A 37 -10.978 6.203 -12.065 1.00 0.00 O ATOM 267 CB LEU A 37 -9.177 8.156 -10.880 1.00 0.00 C ATOM 268 CG LEU A 37 -8.904 9.065 -9.666 1.00 0.00 C ATOM 269 CD1 LEU A 37 -7.419 9.247 -9.354 1.00 0.00 C ATOM 270 CD2 LEU A 37 -9.485 10.448 -9.949 1.00 0.00 C ATOM 0 H LEU A 37 -7.381 6.036 -9.535 1.00 0.00 H new ATOM 0 HA LEU A 37 -9.522 6.439 -9.629 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -8.474 8.413 -11.672 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -10.176 8.372 -11.258 1.00 0.00 H new ATOM 0 HG LEU A 37 -9.366 8.579 -8.807 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -7.306 9.899 -8.488 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -6.971 8.277 -9.139 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -6.919 9.695 -10.213 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -9.299 11.102 -9.097 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -9.013 10.866 -10.838 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -10.559 10.365 -10.114 1.00 0.00 H new ATOM 282 N CYS A 38 -9.488 4.547 -11.832 1.00 0.00 N ATOM 283 CA CYS A 38 -10.101 3.584 -12.758 1.00 0.00 C ATOM 284 C CYS A 38 -11.478 3.066 -12.276 1.00 0.00 C ATOM 285 O CYS A 38 -11.854 3.231 -11.111 1.00 0.00 O ATOM 286 CB CYS A 38 -9.139 2.400 -12.959 1.00 0.00 C ATOM 287 SG CYS A 38 -7.375 2.826 -13.027 1.00 0.00 S ATOM 0 H CYS A 38 -8.650 4.174 -11.386 1.00 0.00 H new ATOM 0 HA CYS A 38 -10.278 4.105 -13.699 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -9.292 1.689 -12.147 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -9.407 1.890 -13.884 1.00 0.00 H new ATOM 292 N LYS A 39 -12.208 2.368 -13.161 1.00 0.00 N ATOM 293 CA LYS A 39 -13.497 1.714 -12.849 1.00 0.00 C ATOM 294 C LYS A 39 -13.389 0.546 -11.849 1.00 0.00 C ATOM 295 O LYS A 39 -14.345 0.272 -11.122 1.00 0.00 O ATOM 296 CB LYS A 39 -14.195 1.281 -14.155 1.00 0.00 C ATOM 297 CG LYS A 39 -13.526 0.094 -14.879 1.00 0.00 C ATOM 298 CD LYS A 39 -14.228 -0.264 -16.201 1.00 0.00 C ATOM 299 CE LYS A 39 -13.979 0.739 -17.339 1.00 0.00 C ATOM 300 NZ LYS A 39 -12.605 0.632 -17.901 1.00 0.00 N ATOM 0 H LYS A 39 -11.918 2.238 -14.130 1.00 0.00 H new ATOM 0 HA LYS A 39 -14.108 2.458 -12.339 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -15.228 1.016 -13.929 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -14.226 2.133 -14.834 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -12.483 0.337 -15.080 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -13.530 -0.776 -14.223 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -13.893 -1.250 -16.522 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -15.301 -0.334 -16.022 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -14.707 0.571 -18.133 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -14.139 1.752 -16.968 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -12.487 1.328 -18.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -11.908 0.818 -17.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -12.459 -0.325 -18.280 1.00 0.00 H new ATOM 314 N ALA A 40 -12.243 -0.139 -11.818 1.00 0.00 N ATOM 315 CA ALA A 40 -11.966 -1.300 -10.966 1.00 0.00 C ATOM 316 C ALA A 40 -11.323 -0.921 -9.613 1.00 0.00 C ATOM 317 O ALA A 40 -10.820 0.192 -9.430 1.00 0.00 O ATOM 318 CB ALA A 40 -11.063 -2.256 -11.762 1.00 0.00 C ATOM 0 H ALA A 40 -11.450 0.110 -12.410 1.00 0.00 H new ATOM 0 HA ALA A 40 -12.910 -1.781 -10.707 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -10.837 -3.133 -11.155 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -11.575 -2.567 -12.672 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -10.135 -1.747 -12.023 1.00 0.00 H new ATOM 324 N ARG A 41 -11.295 -1.883 -8.679 1.00 0.00 N ATOM 325 CA ARG A 41 -10.656 -1.790 -7.353 1.00 0.00 C ATOM 326 C ARG A 41 -9.801 -3.032 -7.060 1.00 0.00 C ATOM 327 O ARG A 41 -10.323 -4.127 -6.851 1.00 0.00 O ATOM 328 CB ARG A 41 -11.699 -1.460 -6.261 1.00 0.00 C ATOM 329 CG ARG A 41 -12.825 -2.484 -6.066 1.00 0.00 C ATOM 330 CD ARG A 41 -13.870 -1.949 -5.082 1.00 0.00 C ATOM 331 NE ARG A 41 -14.826 -3.011 -4.732 1.00 0.00 N ATOM 332 CZ ARG A 41 -15.973 -2.895 -4.086 1.00 0.00 C ATOM 333 NH1 ARG A 41 -16.420 -1.744 -3.669 1.00 0.00 N ATOM 334 NH2 ARG A 41 -16.700 -3.948 -3.842 1.00 0.00 N ATOM 0 H ARG A 41 -11.737 -2.790 -8.832 1.00 0.00 H new ATOM 0 HA ARG A 41 -9.956 -0.954 -7.351 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -11.176 -1.342 -5.312 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -12.150 -0.496 -6.498 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -13.297 -2.702 -7.024 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -12.412 -3.421 -5.693 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -13.378 -1.581 -4.182 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -14.399 -1.105 -5.524 1.00 0.00 H new ATOM 0 HE ARG A 41 -14.572 -3.955 -5.024 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -15.880 -0.895 -3.838 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -17.310 -1.692 -3.173 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -16.385 -4.868 -4.150 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -17.584 -3.853 -3.343 1.00 0.00 H new ATOM 348 N PHE A 42 -8.482 -2.868 -7.103 1.00 0.00 N ATOM 349 CA PHE A 42 -7.487 -3.878 -6.732 1.00 0.00 C ATOM 350 C PHE A 42 -7.086 -3.739 -5.251 1.00 0.00 C ATOM 351 O PHE A 42 -7.547 -2.830 -4.557 1.00 0.00 O ATOM 352 CB PHE A 42 -6.266 -3.746 -7.663 1.00 0.00 C ATOM 353 CG PHE A 42 -6.584 -3.614 -9.146 1.00 0.00 C ATOM 354 CD1 PHE A 42 -7.483 -4.503 -9.770 1.00 0.00 C ATOM 355 CD2 PHE A 42 -5.986 -2.589 -9.906 1.00 0.00 C ATOM 356 CE1 PHE A 42 -7.798 -4.353 -11.132 1.00 0.00 C ATOM 357 CE2 PHE A 42 -6.300 -2.440 -11.268 1.00 0.00 C ATOM 358 CZ PHE A 42 -7.210 -3.319 -11.880 1.00 0.00 C ATOM 0 H PHE A 42 -8.056 -1.993 -7.409 1.00 0.00 H new ATOM 0 HA PHE A 42 -7.917 -4.873 -6.852 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -5.688 -2.875 -7.354 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -5.628 -4.618 -7.522 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -7.932 -5.303 -9.199 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -5.283 -1.915 -9.440 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -8.492 -5.033 -11.604 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -5.842 -1.650 -11.844 1.00 0.00 H new ATOM 0 HZ PHE A 42 -7.457 -3.200 -12.925 1.00 0.00 H new ATOM 368 N THR A 43 -6.211 -4.628 -4.766 1.00 0.00 N ATOM 369 CA THR A 43 -5.688 -4.626 -3.386 1.00 0.00 C ATOM 370 C THR A 43 -4.160 -4.700 -3.405 1.00 0.00 C ATOM 371 O THR A 43 -3.592 -5.723 -3.794 1.00 0.00 O ATOM 372 CB THR A 43 -6.266 -5.787 -2.554 1.00 0.00 C ATOM 373 OG1 THR A 43 -7.675 -5.851 -2.670 1.00 0.00 O ATOM 374 CG2 THR A 43 -5.973 -5.609 -1.065 1.00 0.00 C ATOM 0 H THR A 43 -5.835 -5.389 -5.332 1.00 0.00 H new ATOM 0 HA THR A 43 -6.000 -3.695 -2.913 1.00 0.00 H new ATOM 0 HB THR A 43 -5.796 -6.691 -2.941 1.00 0.00 H new ATOM 0 HG1 THR A 43 -8.014 -6.598 -2.133 1.00 0.00 H new ATOM 0 HG21 THR A 43 -6.395 -6.446 -0.509 1.00 0.00 H new ATOM 0 HG22 THR A 43 -4.895 -5.576 -0.908 1.00 0.00 H new ATOM 0 HG23 THR A 43 -6.420 -4.678 -0.715 1.00 0.00 H new ATOM 382 N ARG A 44 -3.487 -3.611 -3.019 1.00 0.00 N ATOM 383 CA ARG A 44 -2.017 -3.516 -2.889 1.00 0.00 C ATOM 384 C ARG A 44 -1.613 -3.304 -1.433 1.00 0.00 C ATOM 385 O ARG A 44 -2.452 -2.967 -0.599 1.00 0.00 O ATOM 386 CB ARG A 44 -1.474 -2.360 -3.746 1.00 0.00 C ATOM 387 CG ARG A 44 -1.657 -2.496 -5.261 1.00 0.00 C ATOM 388 CD ARG A 44 -0.982 -3.721 -5.883 1.00 0.00 C ATOM 389 NE ARG A 44 -1.901 -4.870 -5.950 1.00 0.00 N ATOM 390 CZ ARG A 44 -2.653 -5.251 -6.963 1.00 0.00 C ATOM 391 NH1 ARG A 44 -2.785 -4.539 -8.046 1.00 0.00 N ATOM 392 NH2 ARG A 44 -3.317 -6.369 -6.887 1.00 0.00 N ATOM 0 H ARG A 44 -3.960 -2.740 -2.779 1.00 0.00 H new ATOM 0 HA ARG A 44 -1.589 -4.455 -3.240 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -1.958 -1.438 -3.424 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -0.410 -2.250 -3.538 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -2.724 -2.536 -5.482 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -1.265 -1.600 -5.742 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -0.632 -3.475 -6.886 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -0.104 -3.990 -5.296 1.00 0.00 H new ATOM 0 HE ARG A 44 -1.963 -5.442 -5.108 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -2.296 -3.648 -8.134 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -3.378 -4.872 -8.806 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -3.253 -6.944 -6.047 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -3.901 -6.669 -7.668 1.00 0.00 H new ATOM 406 N TYR A 45 -0.324 -3.444 -1.141 1.00 0.00 N ATOM 407 CA TYR A 45 0.255 -3.250 0.187 1.00 0.00 C ATOM 408 C TYR A 45 1.525 -2.392 0.094 1.00 0.00 C ATOM 409 O TYR A 45 2.328 -2.544 -0.828 1.00 0.00 O ATOM 410 CB TYR A 45 0.519 -4.624 0.823 1.00 0.00 C ATOM 411 CG TYR A 45 -0.724 -5.494 0.959 1.00 0.00 C ATOM 412 CD1 TYR A 45 -1.535 -5.394 2.108 1.00 0.00 C ATOM 413 CD2 TYR A 45 -1.095 -6.370 -0.084 1.00 0.00 C ATOM 414 CE1 TYR A 45 -2.691 -6.190 2.226 1.00 0.00 C ATOM 415 CE2 TYR A 45 -2.258 -7.157 0.028 1.00 0.00 C ATOM 416 CZ TYR A 45 -3.056 -7.074 1.190 1.00 0.00 C ATOM 417 OH TYR A 45 -4.177 -7.836 1.313 1.00 0.00 O ATOM 0 H TYR A 45 0.369 -3.704 -1.843 1.00 0.00 H new ATOM 0 HA TYR A 45 -0.441 -2.710 0.828 1.00 0.00 H new ATOM 0 HB2 TYR A 45 1.257 -5.155 0.222 1.00 0.00 H new ATOM 0 HB3 TYR A 45 0.957 -4.478 1.810 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -1.270 -4.707 2.898 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -0.484 -6.437 -0.972 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -3.301 -6.123 3.115 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -2.539 -7.823 -0.774 1.00 0.00 H new ATOM 0 HH TYR A 45 -4.286 -8.389 0.511 1.00 0.00 H new ATOM 427 N TYR A 46 1.706 -1.478 1.049 1.00 0.00 N ATOM 428 CA TYR A 46 2.819 -0.523 1.090 1.00 0.00 C ATOM 429 C TYR A 46 3.359 -0.388 2.521 1.00 0.00 C ATOM 430 O TYR A 46 2.593 -0.209 3.469 1.00 0.00 O ATOM 431 CB TYR A 46 2.352 0.836 0.543 1.00 0.00 C ATOM 432 CG TYR A 46 2.063 0.867 -0.953 1.00 0.00 C ATOM 433 CD1 TYR A 46 0.801 0.475 -1.444 1.00 0.00 C ATOM 434 CD2 TYR A 46 3.049 1.316 -1.856 1.00 0.00 C ATOM 435 CE1 TYR A 46 0.509 0.555 -2.819 1.00 0.00 C ATOM 436 CE2 TYR A 46 2.765 1.392 -3.234 1.00 0.00 C ATOM 437 CZ TYR A 46 1.492 1.022 -3.717 1.00 0.00 C ATOM 438 OH TYR A 46 1.205 1.159 -5.040 1.00 0.00 O ATOM 0 H TYR A 46 1.066 -1.378 1.837 1.00 0.00 H new ATOM 0 HA TYR A 46 3.632 -0.890 0.463 1.00 0.00 H new ATOM 0 HB2 TYR A 46 1.450 1.135 1.078 1.00 0.00 H new ATOM 0 HB3 TYR A 46 3.116 1.581 0.765 1.00 0.00 H new ATOM 0 HD1 TYR A 46 0.051 0.110 -0.759 1.00 0.00 H new ATOM 0 HD2 TYR A 46 4.024 1.602 -1.490 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -0.463 0.260 -3.185 1.00 0.00 H new ATOM 0 HE2 TYR A 46 3.524 1.734 -3.922 1.00 0.00 H new ATOM 0 HH TYR A 46 1.996 1.493 -5.513 1.00 0.00 H new ATOM 448 N CYS A 47 4.681 -0.484 2.690 1.00 0.00 N ATOM 449 CA CYS A 47 5.354 -0.263 3.969 1.00 0.00 C ATOM 450 C CYS A 47 5.390 1.227 4.338 1.00 0.00 C ATOM 451 O CYS A 47 6.297 1.966 3.945 1.00 0.00 O ATOM 452 CB CYS A 47 6.752 -0.897 3.943 1.00 0.00 C ATOM 453 SG CYS A 47 6.704 -2.680 4.246 1.00 0.00 S ATOM 0 H CYS A 47 5.320 -0.721 1.931 1.00 0.00 H new ATOM 0 HA CYS A 47 4.782 -0.754 4.756 1.00 0.00 H new ATOM 0 HB2 CYS A 47 7.216 -0.708 2.975 1.00 0.00 H new ATOM 0 HB3 CYS A 47 7.379 -0.420 4.696 1.00 0.00 H new ATOM 458 N MET A 48 4.409 1.666 5.124 1.00 0.00 N ATOM 459 CA MET A 48 4.294 3.020 5.678 1.00 0.00 C ATOM 460 C MET A 48 5.199 3.159 6.921 1.00 0.00 C ATOM 461 O MET A 48 4.757 3.472 8.027 1.00 0.00 O ATOM 462 CB MET A 48 2.811 3.335 5.951 1.00 0.00 C ATOM 463 CG MET A 48 1.914 3.124 4.720 1.00 0.00 C ATOM 464 SD MET A 48 2.342 4.035 3.208 1.00 0.00 S ATOM 465 CE MET A 48 1.608 5.642 3.609 1.00 0.00 C ATOM 0 H MET A 48 3.636 1.063 5.407 1.00 0.00 H new ATOM 0 HA MET A 48 4.647 3.763 4.963 1.00 0.00 H new ATOM 0 HB2 MET A 48 2.455 2.703 6.765 1.00 0.00 H new ATOM 0 HB3 MET A 48 2.721 4.368 6.286 1.00 0.00 H new ATOM 0 HG2 MET A 48 1.912 2.060 4.483 1.00 0.00 H new ATOM 0 HG3 MET A 48 0.894 3.391 4.997 1.00 0.00 H new ATOM 0 HE1 MET A 48 1.852 6.359 2.825 1.00 0.00 H new ATOM 0 HE2 MET A 48 0.525 5.539 3.683 1.00 0.00 H new ATOM 0 HE3 MET A 48 2.005 5.996 4.561 1.00 0.00 H new ATOM 475 N GLY A 49 6.486 2.841 6.742 1.00 0.00 N ATOM 476 CA GLY A 49 7.513 2.763 7.780 1.00 0.00 C ATOM 477 C GLY A 49 7.425 1.463 8.584 1.00 0.00 C ATOM 478 O GLY A 49 8.065 0.466 8.245 1.00 0.00 O ATOM 0 H GLY A 49 6.856 2.620 5.818 1.00 0.00 H new ATOM 0 HA2 GLY A 49 8.498 2.838 7.320 1.00 0.00 H new ATOM 0 HA3 GLY A 49 7.411 3.613 8.455 1.00 0.00 H new ATOM 482 N ASN A 50 6.631 1.472 9.657 1.00 0.00 N ATOM 483 CA ASN A 50 6.531 0.375 10.628 1.00 0.00 C ATOM 484 C ASN A 50 5.507 -0.720 10.249 1.00 0.00 C ATOM 485 O ASN A 50 5.522 -1.798 10.843 1.00 0.00 O ATOM 486 CB ASN A 50 6.206 1.016 11.989 1.00 0.00 C ATOM 487 CG ASN A 50 6.261 0.048 13.162 1.00 0.00 C ATOM 488 OD1 ASN A 50 5.251 -0.408 13.678 1.00 0.00 O ATOM 489 ND2 ASN A 50 7.442 -0.267 13.648 1.00 0.00 N ATOM 0 H ASN A 50 6.024 2.260 9.882 1.00 0.00 H new ATOM 0 HA ASN A 50 7.480 -0.161 10.654 1.00 0.00 H new ATOM 0 HB2 ASN A 50 6.907 1.831 12.171 1.00 0.00 H new ATOM 0 HB3 ASN A 50 5.210 1.457 11.942 1.00 0.00 H new ATOM 0 HD21 ASN A 50 7.513 -0.890 14.453 1.00 0.00 H new ATOM 0 HD22 ASN A 50 8.287 0.111 13.220 1.00 0.00 H new ATOM 496 N CYS A 51 4.622 -0.467 9.280 1.00 0.00 N ATOM 497 CA CYS A 51 3.447 -1.302 9.005 1.00 0.00 C ATOM 498 C CYS A 51 3.087 -1.381 7.510 1.00 0.00 C ATOM 499 O CYS A 51 3.184 -0.397 6.772 1.00 0.00 O ATOM 500 CB CYS A 51 2.278 -0.743 9.831 1.00 0.00 C ATOM 501 SG CYS A 51 1.983 1.043 9.649 1.00 0.00 S ATOM 0 H CYS A 51 4.702 0.335 8.655 1.00 0.00 H new ATOM 0 HA CYS A 51 3.673 -2.329 9.292 1.00 0.00 H new ATOM 0 HB2 CYS A 51 1.369 -1.275 9.551 1.00 0.00 H new ATOM 0 HB3 CYS A 51 2.462 -0.959 10.883 1.00 0.00 H new ATOM 0 HG CYS A 51 0.974 1.394 10.390 1.00 0.00 H new ATOM 506 N CYS A 52 2.627 -2.558 7.074 1.00 0.00 N ATOM 507 CA CYS A 52 2.030 -2.789 5.758 1.00 0.00 C ATOM 508 C CYS A 52 0.601 -2.218 5.699 1.00 0.00 C ATOM 509 O CYS A 52 -0.363 -2.910 6.046 1.00 0.00 O ATOM 510 CB CYS A 52 1.991 -4.295 5.464 1.00 0.00 C ATOM 511 SG CYS A 52 3.570 -5.135 5.196 1.00 0.00 S ATOM 0 H CYS A 52 2.662 -3.402 7.646 1.00 0.00 H new ATOM 0 HA CYS A 52 2.640 -2.283 5.010 1.00 0.00 H new ATOM 0 HB2 CYS A 52 1.485 -4.787 6.295 1.00 0.00 H new ATOM 0 HB3 CYS A 52 1.374 -4.449 4.579 1.00 0.00 H new ATOM 516 N LYS A 53 0.436 -0.968 5.256 1.00 0.00 N ATOM 517 CA LYS A 53 -0.891 -0.399 4.974 1.00 0.00 C ATOM 518 C LYS A 53 -1.431 -0.962 3.657 1.00 0.00 C ATOM 519 O LYS A 53 -0.754 -0.900 2.627 1.00 0.00 O ATOM 520 CB LYS A 53 -0.821 1.135 4.946 1.00 0.00 C ATOM 521 CG LYS A 53 -2.215 1.754 5.119 1.00 0.00 C ATOM 522 CD LYS A 53 -2.164 3.288 5.120 1.00 0.00 C ATOM 523 CE LYS A 53 -3.524 3.905 5.478 1.00 0.00 C ATOM 524 NZ LYS A 53 -4.575 3.616 4.464 1.00 0.00 N ATOM 0 H LYS A 53 1.209 -0.325 5.083 1.00 0.00 H new ATOM 0 HA LYS A 53 -1.580 -0.682 5.770 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -0.162 1.487 5.740 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -0.387 1.465 4.002 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -2.866 1.413 4.314 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -2.654 1.405 6.054 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -1.413 3.626 5.834 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -1.852 3.642 4.137 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -3.846 3.524 6.447 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -3.412 4.984 5.581 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -5.470 4.056 4.757 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -4.284 4.002 3.543 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -4.705 2.587 4.383 1.00 0.00 H new ATOM 538 N VAL A 54 -2.637 -1.527 3.688 1.00 0.00 N ATOM 539 CA VAL A 54 -3.365 -1.935 2.477 1.00 0.00 C ATOM 540 C VAL A 54 -3.920 -0.710 1.733 1.00 0.00 C ATOM 541 O VAL A 54 -4.308 0.287 2.347 1.00 0.00 O ATOM 542 CB VAL A 54 -4.458 -2.965 2.824 1.00 0.00 C ATOM 543 CG1 VAL A 54 -5.643 -2.375 3.591 1.00 0.00 C ATOM 544 CG2 VAL A 54 -5.007 -3.673 1.582 1.00 0.00 C ATOM 0 H VAL A 54 -3.142 -1.717 4.554 1.00 0.00 H new ATOM 0 HA VAL A 54 -2.670 -2.426 1.795 1.00 0.00 H new ATOM 0 HB VAL A 54 -3.946 -3.679 3.469 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -6.370 -3.161 3.799 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -5.292 -1.948 4.530 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -6.113 -1.596 2.991 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -5.774 -4.388 1.880 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -5.441 -2.937 0.905 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -4.198 -4.199 1.075 1.00 0.00 H new ATOM 554 N TYR A 55 -3.978 -0.798 0.406 1.00 0.00 N ATOM 555 CA TYR A 55 -4.499 0.211 -0.516 1.00 0.00 C ATOM 556 C TYR A 55 -5.518 -0.432 -1.467 1.00 0.00 C ATOM 557 O TYR A 55 -5.168 -1.246 -2.326 1.00 0.00 O ATOM 558 CB TYR A 55 -3.341 0.901 -1.253 1.00 0.00 C ATOM 559 CG TYR A 55 -2.742 2.062 -0.478 1.00 0.00 C ATOM 560 CD1 TYR A 55 -1.766 1.843 0.515 1.00 0.00 C ATOM 561 CD2 TYR A 55 -3.193 3.372 -0.732 1.00 0.00 C ATOM 562 CE1 TYR A 55 -1.221 2.930 1.226 1.00 0.00 C ATOM 563 CE2 TYR A 55 -2.667 4.461 -0.011 1.00 0.00 C ATOM 564 CZ TYR A 55 -1.673 4.242 0.969 1.00 0.00 C ATOM 565 OH TYR A 55 -1.169 5.286 1.680 1.00 0.00 O ATOM 0 H TYR A 55 -3.642 -1.626 -0.085 1.00 0.00 H new ATOM 0 HA TYR A 55 -5.025 0.989 0.037 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -2.561 0.168 -1.456 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -3.697 1.263 -2.218 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -1.435 0.838 0.732 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -3.948 3.542 -1.485 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -0.456 2.759 1.969 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -3.023 5.462 -0.207 1.00 0.00 H new ATOM 0 HH TYR A 55 -1.586 6.120 1.377 1.00 0.00 H new ATOM 575 N GLU A 56 -6.794 -0.101 -1.261 1.00 0.00 N ATOM 576 CA GLU A 56 -7.951 -0.605 -2.011 1.00 0.00 C ATOM 577 C GLU A 56 -8.379 0.410 -3.086 1.00 0.00 C ATOM 578 O GLU A 56 -8.863 1.500 -2.769 1.00 0.00 O ATOM 579 CB GLU A 56 -9.114 -0.905 -1.050 1.00 0.00 C ATOM 580 CG GLU A 56 -8.798 -2.045 -0.072 1.00 0.00 C ATOM 581 CD GLU A 56 -10.009 -2.325 0.838 1.00 0.00 C ATOM 582 OE1 GLU A 56 -10.129 -1.690 1.914 1.00 0.00 O ATOM 583 OE2 GLU A 56 -10.858 -3.182 0.485 1.00 0.00 O ATOM 0 H GLU A 56 -7.064 0.558 -0.531 1.00 0.00 H new ATOM 0 HA GLU A 56 -7.669 -1.531 -2.512 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -9.354 -0.004 -0.485 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -10.000 -1.164 -1.629 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -8.536 -2.946 -0.627 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -7.932 -1.782 0.535 1.00 0.00 H new ATOM 590 N GLY A 57 -8.170 0.078 -4.363 1.00 0.00 N ATOM 591 CA GLY A 57 -8.407 0.972 -5.503 1.00 0.00 C ATOM 592 C GLY A 57 -7.557 0.610 -6.722 1.00 0.00 C ATOM 593 O GLY A 57 -6.943 -0.457 -6.768 1.00 0.00 O ATOM 0 H GLY A 57 -7.823 -0.840 -4.641 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -9.462 0.934 -5.776 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -8.191 1.998 -5.206 1.00 0.00 H new ATOM 597 N CYS A 58 -7.527 1.476 -7.734 1.00 0.00 N ATOM 598 CA CYS A 58 -6.680 1.281 -8.913 1.00 0.00 C ATOM 599 C CYS A 58 -5.206 1.607 -8.601 1.00 0.00 C ATOM 600 O CYS A 58 -4.754 2.740 -8.793 1.00 0.00 O ATOM 601 CB CYS A 58 -7.224 2.090 -10.093 1.00 0.00 C ATOM 602 SG CYS A 58 -6.553 1.539 -11.687 1.00 0.00 S ATOM 0 H CYS A 58 -8.086 2.329 -7.761 1.00 0.00 H new ATOM 0 HA CYS A 58 -6.707 0.229 -9.198 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -8.311 2.010 -10.113 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -6.985 3.143 -9.947 1.00 0.00 H new ATOM 607 N TYR A 59 -4.470 0.610 -8.105 1.00 0.00 N ATOM 608 CA TYR A 59 -3.056 0.686 -7.733 1.00 0.00 C ATOM 609 C TYR A 59 -2.267 -0.480 -8.357 1.00 0.00 C ATOM 610 O TYR A 59 -2.581 -1.653 -8.131 1.00 0.00 O ATOM 611 CB TYR A 59 -2.922 0.695 -6.201 1.00 0.00 C ATOM 612 CG TYR A 59 -3.531 1.895 -5.496 1.00 0.00 C ATOM 613 CD1 TYR A 59 -2.796 3.092 -5.378 1.00 0.00 C ATOM 614 CD2 TYR A 59 -4.817 1.804 -4.928 1.00 0.00 C ATOM 615 CE1 TYR A 59 -3.341 4.195 -4.689 1.00 0.00 C ATOM 616 CE2 TYR A 59 -5.371 2.908 -4.251 1.00 0.00 C ATOM 617 CZ TYR A 59 -4.633 4.104 -4.127 1.00 0.00 C ATOM 618 OH TYR A 59 -5.172 5.157 -3.454 1.00 0.00 O ATOM 0 H TYR A 59 -4.863 -0.317 -7.944 1.00 0.00 H new ATOM 0 HA TYR A 59 -2.633 1.613 -8.122 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -3.387 -0.209 -5.808 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -1.863 0.645 -5.946 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -1.812 3.165 -5.817 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -5.379 0.886 -5.012 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -2.771 5.107 -4.591 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -6.362 2.839 -3.826 1.00 0.00 H new ATOM 0 HH TYR A 59 -6.068 4.918 -3.136 1.00 0.00 H new ATOM 628 N THR A 60 -1.237 -0.163 -9.144 1.00 0.00 N ATOM 629 CA THR A 60 -0.376 -1.128 -9.865 1.00 0.00 C ATOM 630 C THR A 60 1.085 -1.133 -9.387 1.00 0.00 C ATOM 631 O THR A 60 1.856 -2.018 -9.769 1.00 0.00 O ATOM 632 CB THR A 60 -0.419 -0.863 -11.380 1.00 0.00 C ATOM 633 OG1 THR A 60 -0.072 0.482 -11.647 1.00 0.00 O ATOM 634 CG2 THR A 60 -1.810 -1.117 -11.966 1.00 0.00 C ATOM 0 H THR A 60 -0.962 0.805 -9.309 1.00 0.00 H new ATOM 0 HA THR A 60 -0.785 -2.113 -9.641 1.00 0.00 H new ATOM 0 HB THR A 60 0.292 -1.548 -11.842 1.00 0.00 H new ATOM 0 HG1 THR A 60 -0.100 0.641 -12.614 1.00 0.00 H new ATOM 0 HG21 THR A 60 -1.795 -0.918 -13.038 1.00 0.00 H new ATOM 0 HG22 THR A 60 -2.093 -2.155 -11.794 1.00 0.00 H new ATOM 0 HG23 THR A 60 -2.533 -0.459 -11.485 1.00 0.00 H new ATOM 642 N GLY A 61 1.467 -0.188 -8.521 1.00 0.00 N ATOM 643 CA GLY A 61 2.773 -0.111 -7.856 1.00 0.00 C ATOM 644 C GLY A 61 2.862 -0.953 -6.576 1.00 0.00 C ATOM 645 O GLY A 61 1.939 -1.697 -6.225 1.00 0.00 O ATOM 0 H GLY A 61 0.848 0.577 -8.253 1.00 0.00 H new ATOM 0 HA2 GLY A 61 3.545 -0.440 -8.551 1.00 0.00 H new ATOM 0 HA3 GLY A 61 2.986 0.930 -7.612 1.00 0.00 H new ATOM 649 N GLY A 62 3.982 -0.803 -5.861 1.00 0.00 N ATOM 650 CA GLY A 62 4.187 -1.372 -4.525 1.00 0.00 C ATOM 651 C GLY A 62 4.207 -2.900 -4.480 1.00 0.00 C ATOM 652 O GLY A 62 4.467 -3.579 -5.478 1.00 0.00 O ATOM 0 H GLY A 62 4.785 -0.274 -6.200 1.00 0.00 H new ATOM 0 HA2 GLY A 62 5.130 -0.998 -4.126 1.00 0.00 H new ATOM 0 HA3 GLY A 62 3.397 -1.013 -3.866 1.00 0.00 H new ATOM 656 N TYR A 63 3.974 -3.441 -3.285 1.00 0.00 N ATOM 657 CA TYR A 63 3.904 -4.877 -3.036 1.00 0.00 C ATOM 658 C TYR A 63 2.512 -5.420 -3.387 1.00 0.00 C ATOM 659 O TYR A 63 1.478 -4.898 -2.958 1.00 0.00 O ATOM 660 CB TYR A 63 4.282 -5.158 -1.579 1.00 0.00 C ATOM 661 CG TYR A 63 5.613 -4.547 -1.170 1.00 0.00 C ATOM 662 CD1 TYR A 63 6.814 -5.084 -1.676 1.00 0.00 C ATOM 663 CD2 TYR A 63 5.652 -3.416 -0.331 1.00 0.00 C ATOM 664 CE1 TYR A 63 8.049 -4.498 -1.340 1.00 0.00 C ATOM 665 CE2 TYR A 63 6.886 -2.833 0.016 1.00 0.00 C ATOM 666 CZ TYR A 63 8.088 -3.369 -0.492 1.00 0.00 C ATOM 667 OH TYR A 63 9.274 -2.783 -0.169 1.00 0.00 O ATOM 0 H TYR A 63 3.826 -2.880 -2.446 1.00 0.00 H new ATOM 0 HA TYR A 63 4.616 -5.396 -3.678 1.00 0.00 H new ATOM 0 HB2 TYR A 63 3.498 -4.772 -0.927 1.00 0.00 H new ATOM 0 HB3 TYR A 63 4.323 -6.236 -1.424 1.00 0.00 H new ATOM 0 HD1 TYR A 63 6.787 -5.948 -2.324 1.00 0.00 H new ATOM 0 HD2 TYR A 63 4.732 -2.995 0.047 1.00 0.00 H new ATOM 0 HE1 TYR A 63 8.967 -4.912 -1.731 1.00 0.00 H new ATOM 0 HE2 TYR A 63 6.912 -1.975 0.671 1.00 0.00 H new ATOM 0 HH TYR A 63 9.111 -2.019 0.423 1.00 0.00 H new ATOM 677 N SER A 64 2.486 -6.481 -4.191 1.00 0.00 N ATOM 678 CA SER A 64 1.260 -7.138 -4.669 1.00 0.00 C ATOM 679 C SER A 64 0.505 -7.892 -3.567 1.00 0.00 C ATOM 680 O SER A 64 -0.717 -8.036 -3.649 1.00 0.00 O ATOM 681 CB SER A 64 1.604 -8.103 -5.810 1.00 0.00 C ATOM 682 OG SER A 64 2.593 -9.033 -5.393 1.00 0.00 O ATOM 0 H SER A 64 3.336 -6.923 -4.540 1.00 0.00 H new ATOM 0 HA SER A 64 0.597 -6.347 -5.020 1.00 0.00 H new ATOM 0 HB2 SER A 64 0.707 -8.635 -6.127 1.00 0.00 H new ATOM 0 HB3 SER A 64 1.964 -7.542 -6.672 1.00 0.00 H new ATOM 0 HG SER A 64 2.801 -9.643 -6.131 1.00 0.00 H new ATOM 688 N ARG A 65 1.218 -8.352 -2.526 1.00 0.00 N ATOM 689 CA ARG A 65 0.712 -9.131 -1.383 1.00 0.00 C ATOM 690 C ARG A 65 1.358 -8.671 -0.076 1.00 0.00 C ATOM 691 O ARG A 65 2.463 -8.125 -0.088 1.00 0.00 O ATOM 692 CB ARG A 65 1.013 -10.627 -1.605 1.00 0.00 C ATOM 693 CG ARG A 65 0.465 -11.172 -2.931 1.00 0.00 C ATOM 694 CD ARG A 65 0.671 -12.687 -3.029 1.00 0.00 C ATOM 695 NE ARG A 65 0.351 -13.188 -4.380 1.00 0.00 N ATOM 696 CZ ARG A 65 0.422 -14.437 -4.804 1.00 0.00 C ATOM 697 NH1 ARG A 65 0.753 -15.420 -4.014 1.00 0.00 N ATOM 698 NH2 ARG A 65 0.159 -14.723 -6.047 1.00 0.00 N ATOM 0 H ARG A 65 2.221 -8.180 -2.455 1.00 0.00 H new ATOM 0 HA ARG A 65 -0.364 -8.974 -1.310 1.00 0.00 H new ATOM 0 HB2 ARG A 65 2.092 -10.780 -1.576 1.00 0.00 H new ATOM 0 HB3 ARG A 65 0.587 -11.201 -0.782 1.00 0.00 H new ATOM 0 HG2 ARG A 65 -0.597 -10.940 -3.013 1.00 0.00 H new ATOM 0 HG3 ARG A 65 0.964 -10.679 -3.765 1.00 0.00 H new ATOM 0 HD2 ARG A 65 1.705 -12.932 -2.784 1.00 0.00 H new ATOM 0 HD3 ARG A 65 0.042 -13.190 -2.294 1.00 0.00 H new ATOM 0 HE ARG A 65 0.041 -12.494 -5.060 1.00 0.00 H new ATOM 0 HH11 ARG A 65 0.967 -15.237 -3.034 1.00 0.00 H new ATOM 0 HH12 ARG A 65 0.798 -16.372 -4.376 1.00 0.00 H new ATOM 0 HH21 ARG A 65 -0.103 -13.981 -6.697 1.00 0.00 H new ATOM 0 HH22 ARG A 65 0.215 -15.689 -6.371 1.00 0.00 H new ATOM 712 N MET A 66 0.726 -8.979 1.059 1.00 0.00 N ATOM 713 CA MET A 66 1.303 -8.700 2.382 1.00 0.00 C ATOM 714 C MET A 66 2.610 -9.478 2.628 1.00 0.00 C ATOM 715 O MET A 66 3.529 -8.966 3.262 1.00 0.00 O ATOM 716 CB MET A 66 0.264 -8.955 3.483 1.00 0.00 C ATOM 717 CG MET A 66 0.747 -8.413 4.837 1.00 0.00 C ATOM 718 SD MET A 66 -0.482 -8.424 6.174 1.00 0.00 S ATOM 719 CE MET A 66 -1.491 -6.993 5.696 1.00 0.00 C ATOM 0 H MET A 66 -0.191 -9.424 1.091 1.00 0.00 H new ATOM 0 HA MET A 66 1.574 -7.645 2.410 1.00 0.00 H new ATOM 0 HB2 MET A 66 -0.680 -8.480 3.214 1.00 0.00 H new ATOM 0 HB3 MET A 66 0.071 -10.025 3.564 1.00 0.00 H new ATOM 0 HG2 MET A 66 1.609 -9.000 5.156 1.00 0.00 H new ATOM 0 HG3 MET A 66 1.093 -7.389 4.695 1.00 0.00 H new ATOM 0 HE1 MET A 66 -1.737 -6.409 6.583 1.00 0.00 H new ATOM 0 HE2 MET A 66 -0.933 -6.372 4.996 1.00 0.00 H new ATOM 0 HE3 MET A 66 -2.410 -7.338 5.222 1.00 0.00 H new ATOM 729 N GLY A 67 2.748 -10.679 2.059 1.00 0.00 N ATOM 730 CA GLY A 67 3.995 -11.458 2.104 1.00 0.00 C ATOM 731 C GLY A 67 5.208 -10.735 1.493 1.00 0.00 C ATOM 732 O GLY A 67 6.330 -10.886 1.979 1.00 0.00 O ATOM 0 H GLY A 67 1.995 -11.143 1.551 1.00 0.00 H new ATOM 0 HA2 GLY A 67 4.218 -11.707 3.141 1.00 0.00 H new ATOM 0 HA3 GLY A 67 3.842 -12.399 1.576 1.00 0.00 H new ATOM 736 N GLU A 68 4.997 -9.922 0.451 1.00 0.00 N ATOM 737 CA GLU A 68 6.061 -9.164 -0.225 1.00 0.00 C ATOM 738 C GLU A 68 6.446 -7.865 0.512 1.00 0.00 C ATOM 739 O GLU A 68 7.610 -7.458 0.463 1.00 0.00 O ATOM 740 CB GLU A 68 5.654 -8.867 -1.679 1.00 0.00 C ATOM 741 CG GLU A 68 5.487 -10.111 -2.563 1.00 0.00 C ATOM 742 CD GLU A 68 6.759 -10.982 -2.615 1.00 0.00 C ATOM 743 OE1 GLU A 68 7.821 -10.493 -3.071 1.00 0.00 O ATOM 744 OE2 GLU A 68 6.706 -12.165 -2.201 1.00 0.00 O ATOM 0 H GLU A 68 4.073 -9.769 0.048 1.00 0.00 H new ATOM 0 HA GLU A 68 6.952 -9.792 -0.216 1.00 0.00 H new ATOM 0 HB2 GLU A 68 4.716 -8.313 -1.674 1.00 0.00 H new ATOM 0 HB3 GLU A 68 6.406 -8.217 -2.127 1.00 0.00 H new ATOM 0 HG2 GLU A 68 4.657 -10.710 -2.187 1.00 0.00 H new ATOM 0 HG3 GLU A 68 5.223 -9.800 -3.574 1.00 0.00 H new ATOM 751 N CYS A 69 5.522 -7.233 1.249 1.00 0.00 N ATOM 752 CA CYS A 69 5.852 -6.096 2.121 1.00 0.00 C ATOM 753 C CYS A 69 6.468 -6.543 3.464 1.00 0.00 C ATOM 754 O CYS A 69 7.374 -5.885 3.977 1.00 0.00 O ATOM 755 CB CYS A 69 4.614 -5.205 2.313 1.00 0.00 C ATOM 756 SG CYS A 69 3.301 -5.899 3.334 1.00 0.00 S ATOM 0 H CYS A 69 4.535 -7.491 1.259 1.00 0.00 H new ATOM 0 HA CYS A 69 6.624 -5.504 1.629 1.00 0.00 H new ATOM 0 HB2 CYS A 69 4.933 -4.262 2.756 1.00 0.00 H new ATOM 0 HB3 CYS A 69 4.201 -4.972 1.331 1.00 0.00 H new ATOM 761 N ALA A 70 6.048 -7.685 4.023 1.00 0.00 N ATOM 762 CA ALA A 70 6.491 -8.193 5.329 1.00 0.00 C ATOM 763 C ALA A 70 8.000 -8.522 5.419 1.00 0.00 C ATOM 764 O ALA A 70 8.565 -8.511 6.515 1.00 0.00 O ATOM 765 CB ALA A 70 5.642 -9.421 5.678 1.00 0.00 C ATOM 0 H ALA A 70 5.372 -8.298 3.567 1.00 0.00 H new ATOM 0 HA ALA A 70 6.347 -7.391 6.053 1.00 0.00 H new ATOM 0 HB1 ALA A 70 5.954 -9.816 6.645 1.00 0.00 H new ATOM 0 HB2 ALA A 70 4.591 -9.136 5.724 1.00 0.00 H new ATOM 0 HB3 ALA A 70 5.777 -10.186 4.913 1.00 0.00 H new ATOM 771 N ARG A 71 8.670 -8.769 4.284 1.00 0.00 N ATOM 772 CA ARG A 71 10.140 -8.911 4.175 1.00 0.00 C ATOM 773 C ARG A 71 10.915 -7.577 4.175 1.00 0.00 C ATOM 774 O ARG A 71 12.145 -7.594 4.201 1.00 0.00 O ATOM 775 CB ARG A 71 10.503 -9.793 2.960 1.00 0.00 C ATOM 776 CG ARG A 71 9.969 -9.254 1.625 1.00 0.00 C ATOM 777 CD ARG A 71 10.481 -10.019 0.399 1.00 0.00 C ATOM 778 NE ARG A 71 11.924 -9.800 0.162 1.00 0.00 N ATOM 779 CZ ARG A 71 12.620 -10.178 -0.897 1.00 0.00 C ATOM 780 NH1 ARG A 71 12.070 -10.804 -1.899 1.00 0.00 N ATOM 781 NH2 ARG A 71 13.896 -9.931 -0.971 1.00 0.00 N ATOM 0 H ARG A 71 8.196 -8.880 3.388 1.00 0.00 H new ATOM 0 HA ARG A 71 10.467 -9.410 5.088 1.00 0.00 H new ATOM 0 HB2 ARG A 71 11.588 -9.882 2.898 1.00 0.00 H new ATOM 0 HB3 ARG A 71 10.109 -10.797 3.120 1.00 0.00 H new ATOM 0 HG2 ARG A 71 8.880 -9.294 1.638 1.00 0.00 H new ATOM 0 HG3 ARG A 71 10.249 -8.205 1.530 1.00 0.00 H new ATOM 0 HD2 ARG A 71 10.295 -11.084 0.535 1.00 0.00 H new ATOM 0 HD3 ARG A 71 9.919 -9.707 -0.482 1.00 0.00 H new ATOM 0 HE ARG A 71 12.436 -9.305 0.892 1.00 0.00 H new ATOM 0 HH11 ARG A 71 11.073 -11.017 -1.882 1.00 0.00 H new ATOM 0 HH12 ARG A 71 12.637 -11.081 -2.700 1.00 0.00 H new ATOM 0 HH21 ARG A 71 14.366 -9.443 -0.209 1.00 0.00 H new ATOM 0 HH22 ARG A 71 14.426 -10.226 -1.791 1.00 0.00 H new ATOM 795 N ASN A 72 10.219 -6.434 4.164 1.00 0.00 N ATOM 796 CA ASN A 72 10.781 -5.075 4.196 1.00 0.00 C ATOM 797 C ASN A 72 10.328 -4.280 5.439 1.00 0.00 C ATOM 798 O ASN A 72 11.153 -3.638 6.095 1.00 0.00 O ATOM 799 CB ASN A 72 10.418 -4.354 2.885 1.00 0.00 C ATOM 800 CG ASN A 72 11.171 -4.922 1.693 1.00 0.00 C ATOM 801 OD1 ASN A 72 12.368 -4.720 1.536 1.00 0.00 O ATOM 802 ND2 ASN A 72 10.518 -5.649 0.815 1.00 0.00 N ATOM 0 H ASN A 72 9.200 -6.429 4.131 1.00 0.00 H new ATOM 0 HA ASN A 72 11.866 -5.146 4.277 1.00 0.00 H new ATOM 0 HB2 ASN A 72 9.346 -4.439 2.710 1.00 0.00 H new ATOM 0 HB3 ASN A 72 10.642 -3.292 2.982 1.00 0.00 H new ATOM 0 HD21 ASN A 72 11.009 -6.040 0.011 1.00 0.00 H new ATOM 0 HD22 ASN A 72 9.520 -5.823 0.938 1.00 0.00 H new ATOM 809 N CYS A 73 9.042 -4.346 5.798 1.00 0.00 N ATOM 810 CA CYS A 73 8.501 -3.866 7.075 1.00 0.00 C ATOM 811 C CYS A 73 9.076 -4.657 8.278 1.00 0.00 C ATOM 812 O CYS A 73 9.500 -5.806 8.108 1.00 0.00 O ATOM 813 CB CYS A 73 6.973 -4.030 7.039 1.00 0.00 C ATOM 814 SG CYS A 73 6.011 -2.771 6.161 1.00 0.00 S ATOM 0 H CYS A 73 8.327 -4.747 5.191 1.00 0.00 H new ATOM 0 HA CYS A 73 8.783 -2.821 7.205 1.00 0.00 H new ATOM 0 HB2 CYS A 73 6.750 -4.997 6.588 1.00 0.00 H new ATOM 0 HB3 CYS A 73 6.616 -4.068 8.068 1.00 0.00 H new