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 179:sc= -0.3 (180deg=-0.289) USER MOD Set 1.2: A 55 TYR OH : rot -37:sc= 0.129 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 K(o=0,f=-0.52) USER MOD Single : A 51 CYS SG : rot -29:sc= 0.223 USER MOD Single : A 53 LYS NZ :NH3+ 162:sc= 0.00332 (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 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 66 MET CE :methyl -168:sc= 0 (180deg=-0.298) USER MOD Single : A 72 ASN : amide:sc= 0.53 K(o=0.53,f=0) USER MOD ----------------------------------------------------------------- ATOM 98 N VAL A 26 1.309 7.604 10.208 1.00 0.00 N ATOM 99 CA VAL A 26 2.261 8.429 9.431 1.00 0.00 C ATOM 100 C VAL A 26 1.671 9.821 9.136 1.00 0.00 C ATOM 101 O VAL A 26 0.442 9.962 9.117 1.00 0.00 O ATOM 102 CB VAL A 26 2.669 7.741 8.104 1.00 0.00 C ATOM 103 CG1 VAL A 26 3.649 6.587 8.339 1.00 0.00 C ATOM 104 CG2 VAL A 26 1.477 7.218 7.292 1.00 0.00 C ATOM 0 HA VAL A 26 3.155 8.544 10.044 1.00 0.00 H new ATOM 0 HB VAL A 26 3.153 8.526 7.523 1.00 0.00 H new ATOM 0 HG11 VAL A 26 3.910 6.131 7.384 1.00 0.00 H new ATOM 0 HG12 VAL A 26 4.551 6.968 8.818 1.00 0.00 H new ATOM 0 HG13 VAL A 26 3.184 5.840 8.982 1.00 0.00 H new ATOM 0 HG21 VAL A 26 1.838 6.749 6.377 1.00 0.00 H new ATOM 0 HG22 VAL A 26 0.928 6.485 7.883 1.00 0.00 H new ATOM 0 HG23 VAL A 26 0.817 8.048 7.039 1.00 0.00 H new ATOM 114 N PRO A 27 2.499 10.857 8.894 1.00 0.00 N ATOM 115 CA PRO A 27 2.015 12.200 8.566 1.00 0.00 C ATOM 116 C PRO A 27 1.440 12.287 7.142 1.00 0.00 C ATOM 117 O PRO A 27 1.759 11.478 6.267 1.00 0.00 O ATOM 118 CB PRO A 27 3.237 13.112 8.738 1.00 0.00 C ATOM 119 CG PRO A 27 4.412 12.193 8.406 1.00 0.00 C ATOM 120 CD PRO A 27 3.957 10.851 8.977 1.00 0.00 C ATOM 0 HA PRO A 27 1.188 12.492 9.214 1.00 0.00 H new ATOM 0 HB2 PRO A 27 3.196 13.970 8.067 1.00 0.00 H new ATOM 0 HB3 PRO A 27 3.307 13.504 9.753 1.00 0.00 H new ATOM 0 HG2 PRO A 27 4.592 12.137 7.332 1.00 0.00 H new ATOM 0 HG3 PRO A 27 5.338 12.537 8.867 1.00 0.00 H new ATOM 0 HD2 PRO A 27 4.378 10.021 8.409 1.00 0.00 H new ATOM 0 HD3 PRO A 27 4.289 10.732 10.008 1.00 0.00 H new ATOM 128 N ILE A 28 0.644 13.331 6.882 1.00 0.00 N ATOM 129 CA ILE A 28 0.062 13.640 5.559 1.00 0.00 C ATOM 130 C ILE A 28 1.124 13.837 4.457 1.00 0.00 C ATOM 131 O ILE A 28 0.876 13.544 3.287 1.00 0.00 O ATOM 132 CB ILE A 28 -0.894 14.855 5.677 1.00 0.00 C ATOM 133 CG1 ILE A 28 -1.672 15.175 4.382 1.00 0.00 C ATOM 134 CG2 ILE A 28 -0.160 16.133 6.124 1.00 0.00 C ATOM 135 CD1 ILE A 28 -2.590 14.040 3.912 1.00 0.00 C ATOM 0 H ILE A 28 0.377 14.004 7.600 1.00 0.00 H new ATOM 0 HA ILE A 28 -0.514 12.771 5.241 1.00 0.00 H new ATOM 0 HB ILE A 28 -1.612 14.546 6.437 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -2.271 16.071 4.542 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -0.960 15.405 3.589 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -0.871 16.956 6.192 1.00 0.00 H new ATOM 0 HG22 ILE A 28 0.298 15.967 7.099 1.00 0.00 H new ATOM 0 HG23 ILE A 28 0.614 16.381 5.397 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -3.101 14.341 2.998 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -1.995 13.147 3.718 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -3.327 13.824 4.686 1.00 0.00 H new ATOM 147 N GLY A 29 2.327 14.281 4.833 1.00 0.00 N ATOM 148 CA GLY A 29 3.457 14.526 3.931 1.00 0.00 C ATOM 149 C GLY A 29 4.312 13.295 3.592 1.00 0.00 C ATOM 150 O GLY A 29 5.342 13.448 2.930 1.00 0.00 O ATOM 0 H GLY A 29 2.549 14.487 5.807 1.00 0.00 H new ATOM 0 HA2 GLY A 29 3.073 14.947 3.002 1.00 0.00 H new ATOM 0 HA3 GLY A 29 4.101 15.281 4.381 1.00 0.00 H new ATOM 154 N TRP A 30 3.941 12.088 4.046 1.00 0.00 N ATOM 155 CA TRP A 30 4.655 10.845 3.724 1.00 0.00 C ATOM 156 C TRP A 30 4.614 10.517 2.214 1.00 0.00 C ATOM 157 O TRP A 30 3.716 10.953 1.487 1.00 0.00 O ATOM 158 CB TRP A 30 4.073 9.699 4.570 1.00 0.00 C ATOM 159 CG TRP A 30 4.843 8.420 4.465 1.00 0.00 C ATOM 160 CD1 TRP A 30 4.595 7.432 3.577 1.00 0.00 C ATOM 161 CD2 TRP A 30 6.056 8.028 5.176 1.00 0.00 C ATOM 162 NE1 TRP A 30 5.588 6.475 3.658 1.00 0.00 N ATOM 163 CE2 TRP A 30 6.534 6.810 4.606 1.00 0.00 C ATOM 164 CE3 TRP A 30 6.828 8.607 6.206 1.00 0.00 C ATOM 165 CZ2 TRP A 30 7.740 6.218 5.011 1.00 0.00 C ATOM 166 CZ3 TRP A 30 8.028 8.008 6.637 1.00 0.00 C ATOM 167 CH2 TRP A 30 8.491 6.825 6.033 1.00 0.00 C ATOM 0 H TRP A 30 3.132 11.947 4.651 1.00 0.00 H new ATOM 0 HA TRP A 30 5.709 10.976 3.970 1.00 0.00 H new ATOM 0 HB2 TRP A 30 4.043 10.010 5.614 1.00 0.00 H new ATOM 0 HB3 TRP A 30 3.043 9.519 4.262 1.00 0.00 H new ATOM 0 HD1 TRP A 30 3.749 7.396 2.906 1.00 0.00 H new ATOM 0 HE1 TRP A 30 5.618 5.629 3.090 1.00 0.00 H new ATOM 0 HE3 TRP A 30 6.494 9.523 6.671 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 8.087 5.308 4.544 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 8.596 8.460 7.436 1.00 0.00 H new ATOM 0 HH2 TRP A 30 9.423 6.383 6.354 1.00 0.00 H new ATOM 178 N SER A 31 5.573 9.717 1.735 1.00 0.00 N ATOM 179 CA SER A 31 5.674 9.246 0.343 1.00 0.00 C ATOM 180 C SER A 31 4.668 8.119 0.033 1.00 0.00 C ATOM 181 O SER A 31 5.014 6.944 -0.120 1.00 0.00 O ATOM 182 CB SER A 31 7.122 8.840 0.045 1.00 0.00 C ATOM 183 OG SER A 31 7.332 8.716 -1.354 1.00 0.00 O ATOM 0 H SER A 31 6.328 9.366 2.324 1.00 0.00 H new ATOM 0 HA SER A 31 5.403 10.065 -0.323 1.00 0.00 H new ATOM 0 HB2 SER A 31 7.805 9.584 0.456 1.00 0.00 H new ATOM 0 HB3 SER A 31 7.348 7.894 0.537 1.00 0.00 H new ATOM 0 HG SER A 31 8.262 8.458 -1.524 1.00 0.00 H new ATOM 189 N GLU A 32 3.386 8.477 -0.022 1.00 0.00 N ATOM 190 CA GLU A 32 2.278 7.616 -0.471 1.00 0.00 C ATOM 191 C GLU A 32 2.269 7.395 -2.009 1.00 0.00 C ATOM 192 O GLU A 32 2.806 8.225 -2.756 1.00 0.00 O ATOM 193 CB GLU A 32 0.938 8.206 0.015 1.00 0.00 C ATOM 194 CG GLU A 32 0.672 9.657 -0.418 1.00 0.00 C ATOM 195 CD GLU A 32 -0.755 10.114 -0.050 1.00 0.00 C ATOM 196 OE1 GLU A 32 -1.156 10.005 1.134 1.00 0.00 O ATOM 197 OE2 GLU A 32 -1.487 10.610 -0.943 1.00 0.00 O ATOM 0 H GLU A 32 3.072 9.408 0.254 1.00 0.00 H new ATOM 0 HA GLU A 32 2.424 6.631 -0.029 1.00 0.00 H new ATOM 0 HB2 GLU A 32 0.127 7.578 -0.354 1.00 0.00 H new ATOM 0 HB3 GLU A 32 0.910 8.157 1.104 1.00 0.00 H new ATOM 0 HG2 GLU A 32 1.398 10.317 0.057 1.00 0.00 H new ATOM 0 HG3 GLU A 32 0.816 9.747 -1.495 1.00 0.00 H new ATOM 204 N PRO A 33 1.647 6.305 -2.512 1.00 0.00 N ATOM 205 CA PRO A 33 1.468 6.055 -3.949 1.00 0.00 C ATOM 206 C PRO A 33 0.394 6.953 -4.594 1.00 0.00 C ATOM 207 O PRO A 33 -0.297 7.722 -3.919 1.00 0.00 O ATOM 208 CB PRO A 33 1.090 4.572 -4.038 1.00 0.00 C ATOM 209 CG PRO A 33 0.329 4.330 -2.737 1.00 0.00 C ATOM 210 CD PRO A 33 1.111 5.187 -1.744 1.00 0.00 C ATOM 0 HA PRO A 33 2.376 6.292 -4.503 1.00 0.00 H new ATOM 0 HB2 PRO A 33 0.471 4.365 -4.911 1.00 0.00 H new ATOM 0 HB3 PRO A 33 1.971 3.935 -4.114 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -0.713 4.640 -2.811 1.00 0.00 H new ATOM 0 HG3 PRO A 33 0.329 3.277 -2.455 1.00 0.00 H new ATOM 0 HD2 PRO A 33 0.465 5.540 -0.940 1.00 0.00 H new ATOM 0 HD3 PRO A 33 1.913 4.613 -1.280 1.00 0.00 H new ATOM 218 N VAL A 34 0.227 6.825 -5.917 1.00 0.00 N ATOM 219 CA VAL A 34 -0.777 7.537 -6.732 1.00 0.00 C ATOM 220 C VAL A 34 -1.808 6.569 -7.327 1.00 0.00 C ATOM 221 O VAL A 34 -1.459 5.497 -7.828 1.00 0.00 O ATOM 222 CB VAL A 34 -0.091 8.413 -7.802 1.00 0.00 C ATOM 223 CG1 VAL A 34 0.645 7.609 -8.880 1.00 0.00 C ATOM 224 CG2 VAL A 34 -1.080 9.362 -8.486 1.00 0.00 C ATOM 0 H VAL A 34 0.808 6.199 -6.474 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.335 8.210 -6.080 1.00 0.00 H new ATOM 0 HB VAL A 34 0.651 8.987 -7.247 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.101 8.293 -9.596 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.420 7.001 -8.414 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -0.063 6.961 -9.397 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -0.555 9.959 -9.231 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -1.864 8.782 -8.973 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.526 10.021 -7.741 1.00 0.00 H new ATOM 234 N LYS A 35 -3.090 6.944 -7.255 1.00 0.00 N ATOM 235 CA LYS A 35 -4.221 6.197 -7.829 1.00 0.00 C ATOM 236 C LYS A 35 -4.299 6.410 -9.348 1.00 0.00 C ATOM 237 O LYS A 35 -4.117 7.528 -9.832 1.00 0.00 O ATOM 238 CB LYS A 35 -5.517 6.673 -7.143 1.00 0.00 C ATOM 239 CG LYS A 35 -6.668 5.653 -7.215 1.00 0.00 C ATOM 240 CD LYS A 35 -8.018 6.335 -6.927 1.00 0.00 C ATOM 241 CE LYS A 35 -9.115 5.366 -6.458 1.00 0.00 C ATOM 242 NZ LYS A 35 -9.011 5.060 -5.003 1.00 0.00 N ATOM 0 H LYS A 35 -3.380 7.800 -6.783 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.083 5.130 -7.657 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -5.304 6.893 -6.097 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -5.841 7.605 -7.605 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -6.691 5.192 -8.203 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -6.498 4.853 -6.494 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -7.872 7.101 -6.165 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -8.357 6.844 -7.829 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -10.093 5.798 -6.668 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -9.047 4.440 -7.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -9.770 4.403 -4.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -8.088 4.623 -4.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -9.102 5.940 -4.456 1.00 0.00 H new ATOM 256 N GLY A 36 -4.644 5.365 -10.100 1.00 0.00 N ATOM 257 CA GLY A 36 -4.840 5.411 -11.558 1.00 0.00 C ATOM 258 C GLY A 36 -6.197 5.958 -12.041 1.00 0.00 C ATOM 259 O GLY A 36 -6.392 6.085 -13.251 1.00 0.00 O ATOM 0 H GLY A 36 -4.800 4.437 -9.707 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -4.049 6.023 -11.992 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -4.716 4.403 -11.953 1.00 0.00 H new ATOM 263 N LEU A 37 -7.138 6.269 -11.133 1.00 0.00 N ATOM 264 CA LEU A 37 -8.518 6.740 -11.408 1.00 0.00 C ATOM 265 C LEU A 37 -9.350 5.787 -12.313 1.00 0.00 C ATOM 266 O LEU A 37 -10.336 6.192 -12.934 1.00 0.00 O ATOM 267 CB LEU A 37 -8.494 8.211 -11.915 1.00 0.00 C ATOM 268 CG LEU A 37 -8.338 9.337 -10.872 1.00 0.00 C ATOM 269 CD1 LEU A 37 -9.517 9.399 -9.898 1.00 0.00 C ATOM 270 CD2 LEU A 37 -7.041 9.262 -10.070 1.00 0.00 C ATOM 0 H LEU A 37 -6.953 6.197 -10.133 1.00 0.00 H new ATOM 0 HA LEU A 37 -9.057 6.720 -10.461 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -7.677 8.304 -12.630 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -9.419 8.390 -12.463 1.00 0.00 H new ATOM 0 HG LEU A 37 -8.311 10.247 -11.471 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -9.358 10.208 -9.185 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -10.438 9.580 -10.452 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -9.596 8.453 -9.362 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -7.005 10.087 -9.358 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -7.001 8.315 -9.531 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -6.190 9.330 -10.747 1.00 0.00 H new ATOM 282 N CYS A 38 -8.960 4.511 -12.391 1.00 0.00 N ATOM 283 CA CYS A 38 -9.556 3.496 -13.271 1.00 0.00 C ATOM 284 C CYS A 38 -10.982 3.078 -12.844 1.00 0.00 C ATOM 285 O CYS A 38 -11.432 3.349 -11.726 1.00 0.00 O ATOM 286 CB CYS A 38 -8.635 2.263 -13.315 1.00 0.00 C ATOM 287 SG CYS A 38 -6.856 2.618 -13.382 1.00 0.00 S ATOM 0 H CYS A 38 -8.196 4.142 -11.825 1.00 0.00 H new ATOM 0 HA CYS A 38 -9.651 3.941 -14.261 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -8.833 1.652 -12.434 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -8.901 1.663 -14.185 1.00 0.00 H new ATOM 292 N LYS A 39 -11.674 2.336 -13.721 1.00 0.00 N ATOM 293 CA LYS A 39 -13.026 1.771 -13.512 1.00 0.00 C ATOM 294 C LYS A 39 -13.112 0.573 -12.541 1.00 0.00 C ATOM 295 O LYS A 39 -14.210 0.065 -12.306 1.00 0.00 O ATOM 296 CB LYS A 39 -13.650 1.448 -14.886 1.00 0.00 C ATOM 297 CG LYS A 39 -12.926 0.339 -15.670 1.00 0.00 C ATOM 298 CD LYS A 39 -13.540 0.179 -17.067 1.00 0.00 C ATOM 299 CE LYS A 39 -12.781 -0.888 -17.867 1.00 0.00 C ATOM 300 NZ LYS A 39 -13.318 -1.018 -19.247 1.00 0.00 N ATOM 0 H LYS A 39 -11.294 2.100 -14.638 1.00 0.00 H new ATOM 0 HA LYS A 39 -13.604 2.540 -12.999 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -14.689 1.153 -14.739 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -13.659 2.356 -15.489 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -11.867 0.580 -15.758 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -12.995 -0.603 -15.126 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -14.590 -0.101 -16.980 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -13.507 1.131 -17.597 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -11.723 -0.628 -17.910 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -12.853 -1.848 -17.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -12.783 -1.747 -19.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -14.321 -1.290 -19.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -13.226 -0.108 -19.742 1.00 0.00 H new ATOM 314 N ALA A 40 -11.988 0.126 -11.971 1.00 0.00 N ATOM 315 CA ALA A 40 -11.884 -1.008 -11.043 1.00 0.00 C ATOM 316 C ALA A 40 -11.140 -0.646 -9.737 1.00 0.00 C ATOM 317 O ALA A 40 -10.441 0.370 -9.659 1.00 0.00 O ATOM 318 CB ALA A 40 -11.203 -2.167 -11.785 1.00 0.00 C ATOM 0 H ALA A 40 -11.085 0.564 -12.151 1.00 0.00 H new ATOM 0 HA ALA A 40 -12.885 -1.302 -10.726 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -11.113 -3.024 -11.117 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -11.801 -2.445 -12.653 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -10.211 -1.856 -12.112 1.00 0.00 H new ATOM 324 N ARG A 41 -11.275 -1.502 -8.711 1.00 0.00 N ATOM 325 CA ARG A 41 -10.713 -1.336 -7.356 1.00 0.00 C ATOM 326 C ARG A 41 -9.952 -2.595 -6.921 1.00 0.00 C ATOM 327 O ARG A 41 -10.546 -3.542 -6.402 1.00 0.00 O ATOM 328 CB ARG A 41 -11.820 -0.971 -6.345 1.00 0.00 C ATOM 329 CG ARG A 41 -12.566 0.334 -6.681 1.00 0.00 C ATOM 330 CD ARG A 41 -13.534 0.755 -5.561 1.00 0.00 C ATOM 331 NE ARG A 41 -14.548 -0.280 -5.258 1.00 0.00 N ATOM 332 CZ ARG A 41 -15.678 -0.533 -5.897 1.00 0.00 C ATOM 333 NH1 ARG A 41 -16.059 0.150 -6.940 1.00 0.00 N ATOM 334 NH2 ARG A 41 -16.457 -1.496 -5.495 1.00 0.00 N ATOM 0 H ARG A 41 -11.803 -2.370 -8.806 1.00 0.00 H new ATOM 0 HA ARG A 41 -10.000 -0.512 -7.381 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -12.540 -1.788 -6.299 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -11.377 -0.880 -5.353 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -11.842 1.131 -6.852 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -13.122 0.204 -7.610 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -12.964 0.974 -4.658 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -14.038 1.677 -5.851 1.00 0.00 H new ATOM 0 HE ARG A 41 -14.350 -0.874 -4.453 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -15.478 0.911 -7.291 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -16.938 -0.077 -7.405 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -16.196 -2.058 -4.685 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -17.328 -1.688 -5.990 1.00 0.00 H new ATOM 348 N PHE A 42 -8.644 -2.617 -7.163 1.00 0.00 N ATOM 349 CA PHE A 42 -7.731 -3.669 -6.700 1.00 0.00 C ATOM 350 C PHE A 42 -7.355 -3.477 -5.216 1.00 0.00 C ATOM 351 O PHE A 42 -7.687 -2.456 -4.606 1.00 0.00 O ATOM 352 CB PHE A 42 -6.476 -3.684 -7.595 1.00 0.00 C ATOM 353 CG PHE A 42 -6.744 -3.585 -9.091 1.00 0.00 C ATOM 354 CD1 PHE A 42 -7.706 -4.413 -9.705 1.00 0.00 C ATOM 355 CD2 PHE A 42 -6.044 -2.644 -9.870 1.00 0.00 C ATOM 356 CE1 PHE A 42 -7.982 -4.283 -11.077 1.00 0.00 C ATOM 357 CE2 PHE A 42 -6.318 -2.513 -11.243 1.00 0.00 C ATOM 358 CZ PHE A 42 -7.291 -3.330 -11.846 1.00 0.00 C ATOM 0 H PHE A 42 -8.174 -1.888 -7.699 1.00 0.00 H new ATOM 0 HA PHE A 42 -8.236 -4.632 -6.776 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -5.831 -2.856 -7.302 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -5.922 -4.603 -7.401 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -8.233 -5.151 -9.118 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -5.292 -2.019 -9.410 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -8.725 -4.915 -11.541 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -5.782 -1.785 -11.834 1.00 0.00 H new ATOM 0 HZ PHE A 42 -7.507 -3.225 -12.899 1.00 0.00 H new ATOM 368 N THR A 43 -6.626 -4.442 -4.648 1.00 0.00 N ATOM 369 CA THR A 43 -6.169 -4.443 -3.244 1.00 0.00 C ATOM 370 C THR A 43 -4.663 -4.688 -3.192 1.00 0.00 C ATOM 371 O THR A 43 -4.204 -5.776 -3.553 1.00 0.00 O ATOM 372 CB THR A 43 -6.910 -5.497 -2.398 1.00 0.00 C ATOM 373 OG1 THR A 43 -8.303 -5.459 -2.641 1.00 0.00 O ATOM 374 CG2 THR A 43 -6.717 -5.236 -0.906 1.00 0.00 C ATOM 0 H THR A 43 -6.326 -5.270 -5.162 1.00 0.00 H new ATOM 0 HA THR A 43 -6.396 -3.466 -2.818 1.00 0.00 H new ATOM 0 HB THR A 43 -6.495 -6.465 -2.680 1.00 0.00 H new ATOM 0 HG1 THR A 43 -8.749 -6.138 -2.093 1.00 0.00 H new ATOM 0 HG21 THR A 43 -7.250 -5.994 -0.332 1.00 0.00 H new ATOM 0 HG22 THR A 43 -5.655 -5.278 -0.664 1.00 0.00 H new ATOM 0 HG23 THR A 43 -7.108 -4.250 -0.656 1.00 0.00 H new ATOM 382 N ARG A 44 -3.873 -3.679 -2.809 1.00 0.00 N ATOM 383 CA ARG A 44 -2.396 -3.729 -2.690 1.00 0.00 C ATOM 384 C ARG A 44 -1.964 -3.515 -1.238 1.00 0.00 C ATOM 385 O ARG A 44 -2.759 -3.046 -0.428 1.00 0.00 O ATOM 386 CB ARG A 44 -1.749 -2.665 -3.598 1.00 0.00 C ATOM 387 CG ARG A 44 -1.970 -2.835 -5.110 1.00 0.00 C ATOM 388 CD ARG A 44 -1.365 -4.110 -5.717 1.00 0.00 C ATOM 389 NE ARG A 44 -2.224 -5.287 -5.499 1.00 0.00 N ATOM 390 CZ ARG A 44 -2.414 -6.339 -6.270 1.00 0.00 C ATOM 391 NH1 ARG A 44 -1.783 -6.511 -7.394 1.00 0.00 N ATOM 392 NH2 ARG A 44 -3.263 -7.250 -5.893 1.00 0.00 N ATOM 0 H ARG A 44 -4.252 -2.765 -2.562 1.00 0.00 H new ATOM 0 HA ARG A 44 -2.060 -4.716 -3.009 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -2.130 -1.687 -3.304 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -0.676 -2.659 -3.407 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -3.042 -2.830 -5.308 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -1.547 -1.971 -5.623 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -1.213 -3.965 -6.787 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -0.384 -4.291 -5.277 1.00 0.00 H new ATOM 0 HE ARG A 44 -2.748 -5.288 -4.624 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -1.108 -5.815 -7.712 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -1.963 -7.342 -7.958 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -3.769 -7.143 -5.014 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -3.423 -8.071 -6.477 1.00 0.00 H new ATOM 406 N TYR A 45 -0.706 -3.814 -0.919 1.00 0.00 N ATOM 407 CA TYR A 45 -0.162 -3.752 0.442 1.00 0.00 C ATOM 408 C TYR A 45 1.188 -3.027 0.465 1.00 0.00 C ATOM 409 O TYR A 45 2.252 -3.635 0.379 1.00 0.00 O ATOM 410 CB TYR A 45 -0.093 -5.167 1.027 1.00 0.00 C ATOM 411 CG TYR A 45 -1.443 -5.861 1.090 1.00 0.00 C ATOM 412 CD1 TYR A 45 -2.349 -5.527 2.113 1.00 0.00 C ATOM 413 CD2 TYR A 45 -1.813 -6.797 0.103 1.00 0.00 C ATOM 414 CE1 TYR A 45 -3.607 -6.161 2.175 1.00 0.00 C ATOM 415 CE2 TYR A 45 -3.070 -7.428 0.159 1.00 0.00 C ATOM 416 CZ TYR A 45 -3.969 -7.116 1.202 1.00 0.00 C ATOM 417 OH TYR A 45 -5.185 -7.723 1.271 1.00 0.00 O ATOM 0 H TYR A 45 -0.020 -4.113 -1.612 1.00 0.00 H new ATOM 0 HA TYR A 45 -0.825 -3.164 1.076 1.00 0.00 H new ATOM 0 HB2 TYR A 45 0.588 -5.768 0.425 1.00 0.00 H new ATOM 0 HB3 TYR A 45 0.329 -5.117 2.031 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -2.081 -4.785 2.851 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -1.129 -7.031 -0.700 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -4.295 -5.915 2.970 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -3.346 -8.150 -0.595 1.00 0.00 H new ATOM 0 HH TYR A 45 -5.279 -8.353 0.526 1.00 0.00 H new ATOM 427 N TYR A 46 1.143 -1.701 0.548 1.00 0.00 N ATOM 428 CA TYR A 46 2.335 -0.842 0.580 1.00 0.00 C ATOM 429 C TYR A 46 2.921 -0.761 2.000 1.00 0.00 C ATOM 430 O TYR A 46 2.196 -0.918 2.982 1.00 0.00 O ATOM 431 CB TYR A 46 1.964 0.566 0.087 1.00 0.00 C ATOM 432 CG TYR A 46 1.708 0.684 -1.406 1.00 0.00 C ATOM 433 CD1 TYR A 46 0.459 0.323 -1.950 1.00 0.00 C ATOM 434 CD2 TYR A 46 2.712 1.198 -2.251 1.00 0.00 C ATOM 435 CE1 TYR A 46 0.204 0.500 -3.325 1.00 0.00 C ATOM 436 CE2 TYR A 46 2.462 1.373 -3.626 1.00 0.00 C ATOM 437 CZ TYR A 46 1.200 1.038 -4.165 1.00 0.00 C ATOM 438 OH TYR A 46 0.941 1.247 -5.486 1.00 0.00 O ATOM 0 H TYR A 46 0.268 -1.180 0.596 1.00 0.00 H new ATOM 0 HA TYR A 46 3.092 -1.275 -0.074 1.00 0.00 H new ATOM 0 HB2 TYR A 46 1.072 0.896 0.619 1.00 0.00 H new ATOM 0 HB3 TYR A 46 2.768 1.251 0.357 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -0.306 -0.091 -1.310 1.00 0.00 H new ATOM 0 HD2 TYR A 46 3.677 1.459 -1.842 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -0.756 0.223 -3.735 1.00 0.00 H new ATOM 0 HE2 TYR A 46 3.236 1.764 -4.269 1.00 0.00 H new ATOM 0 HH TYR A 46 1.735 1.624 -5.919 1.00 0.00 H new ATOM 448 N CYS A 47 4.214 -0.452 2.132 1.00 0.00 N ATOM 449 CA CYS A 47 4.803 -0.105 3.430 1.00 0.00 C ATOM 450 C CYS A 47 4.733 1.412 3.693 1.00 0.00 C ATOM 451 O CYS A 47 4.966 2.223 2.792 1.00 0.00 O ATOM 452 CB CYS A 47 6.241 -0.624 3.517 1.00 0.00 C ATOM 453 SG CYS A 47 6.930 -0.478 5.187 1.00 0.00 S ATOM 0 H CYS A 47 4.874 -0.435 1.355 1.00 0.00 H new ATOM 0 HA CYS A 47 4.218 -0.591 4.211 1.00 0.00 H new ATOM 0 HB2 CYS A 47 6.266 -1.669 3.207 1.00 0.00 H new ATOM 0 HB3 CYS A 47 6.867 -0.069 2.819 1.00 0.00 H new ATOM 458 N MET A 48 4.440 1.797 4.938 1.00 0.00 N ATOM 459 CA MET A 48 4.393 3.174 5.439 1.00 0.00 C ATOM 460 C MET A 48 5.138 3.262 6.780 1.00 0.00 C ATOM 461 O MET A 48 4.716 2.676 7.779 1.00 0.00 O ATOM 462 CB MET A 48 2.942 3.667 5.566 1.00 0.00 C ATOM 463 CG MET A 48 2.159 3.560 4.252 1.00 0.00 C ATOM 464 SD MET A 48 0.629 4.528 4.229 1.00 0.00 S ATOM 465 CE MET A 48 1.256 6.084 3.536 1.00 0.00 C ATOM 0 H MET A 48 4.216 1.118 5.665 1.00 0.00 H new ATOM 0 HA MET A 48 4.891 3.829 4.723 1.00 0.00 H new ATOM 0 HB2 MET A 48 2.432 3.087 6.335 1.00 0.00 H new ATOM 0 HB3 MET A 48 2.944 4.705 5.899 1.00 0.00 H new ATOM 0 HG2 MET A 48 2.798 3.889 3.432 1.00 0.00 H new ATOM 0 HG3 MET A 48 1.918 2.513 4.068 1.00 0.00 H new ATOM 0 HE1 MET A 48 0.435 6.794 3.435 1.00 0.00 H new ATOM 0 HE2 MET A 48 2.015 6.498 4.200 1.00 0.00 H new ATOM 0 HE3 MET A 48 1.695 5.895 2.556 1.00 0.00 H new ATOM 475 N GLY A 49 6.285 3.945 6.790 1.00 0.00 N ATOM 476 CA GLY A 49 7.226 3.990 7.914 1.00 0.00 C ATOM 477 C GLY A 49 7.810 2.609 8.236 1.00 0.00 C ATOM 478 O GLY A 49 8.769 2.176 7.595 1.00 0.00 O ATOM 0 H GLY A 49 6.595 4.499 5.992 1.00 0.00 H new ATOM 0 HA2 GLY A 49 8.037 4.680 7.680 1.00 0.00 H new ATOM 0 HA3 GLY A 49 6.718 4.382 8.795 1.00 0.00 H new ATOM 482 N ASN A 50 7.206 1.914 9.205 1.00 0.00 N ATOM 483 CA ASN A 50 7.622 0.590 9.687 1.00 0.00 C ATOM 484 C ASN A 50 6.581 -0.524 9.436 1.00 0.00 C ATOM 485 O ASN A 50 6.903 -1.695 9.639 1.00 0.00 O ATOM 486 CB ASN A 50 7.970 0.698 11.189 1.00 0.00 C ATOM 487 CG ASN A 50 9.268 1.435 11.498 1.00 0.00 C ATOM 488 OD1 ASN A 50 10.033 1.846 10.637 1.00 0.00 O ATOM 489 ND2 ASN A 50 9.575 1.613 12.764 1.00 0.00 N ATOM 0 H ASN A 50 6.384 2.269 9.694 1.00 0.00 H new ATOM 0 HA ASN A 50 8.498 0.291 9.111 1.00 0.00 H new ATOM 0 HB2 ASN A 50 7.152 1.204 11.701 1.00 0.00 H new ATOM 0 HB3 ASN A 50 8.033 -0.307 11.605 1.00 0.00 H new ATOM 0 HD21 ASN A 50 10.441 2.088 13.017 1.00 0.00 H new ATOM 0 HD22 ASN A 50 8.947 1.276 13.493 1.00 0.00 H new ATOM 496 N CYS A 51 5.358 -0.203 8.994 1.00 0.00 N ATOM 497 CA CYS A 51 4.245 -1.159 8.889 1.00 0.00 C ATOM 498 C CYS A 51 3.704 -1.301 7.458 1.00 0.00 C ATOM 499 O CYS A 51 3.816 -0.390 6.637 1.00 0.00 O ATOM 500 CB CYS A 51 3.132 -0.726 9.855 1.00 0.00 C ATOM 501 SG CYS A 51 2.323 0.840 9.422 1.00 0.00 S ATOM 0 H CYS A 51 5.109 0.740 8.695 1.00 0.00 H new ATOM 0 HA CYS A 51 4.621 -2.145 9.161 1.00 0.00 H new ATOM 0 HB2 CYS A 51 2.377 -1.511 9.894 1.00 0.00 H new ATOM 0 HB3 CYS A 51 3.552 -0.638 10.857 1.00 0.00 H new ATOM 0 HG CYS A 51 3.166 1.604 8.793 1.00 0.00 H new ATOM 506 N CYS A 52 3.066 -2.437 7.169 1.00 0.00 N ATOM 507 CA CYS A 52 2.364 -2.702 5.911 1.00 0.00 C ATOM 508 C CYS A 52 0.885 -2.289 6.025 1.00 0.00 C ATOM 509 O CYS A 52 0.177 -2.743 6.929 1.00 0.00 O ATOM 510 CB CYS A 52 2.536 -4.187 5.567 1.00 0.00 C ATOM 511 SG CYS A 52 4.266 -4.666 5.296 1.00 0.00 S ATOM 0 H CYS A 52 3.022 -3.220 7.821 1.00 0.00 H new ATOM 0 HA CYS A 52 2.786 -2.108 5.100 1.00 0.00 H new ATOM 0 HB2 CYS A 52 2.122 -4.790 6.375 1.00 0.00 H new ATOM 0 HB3 CYS A 52 1.959 -4.414 4.671 1.00 0.00 H new ATOM 516 N LYS A 53 0.415 -1.421 5.118 1.00 0.00 N ATOM 517 CA LYS A 53 -0.951 -0.874 5.056 1.00 0.00 C ATOM 518 C LYS A 53 -1.608 -1.208 3.712 1.00 0.00 C ATOM 519 O LYS A 53 -0.993 -1.069 2.651 1.00 0.00 O ATOM 520 CB LYS A 53 -0.910 0.647 5.305 1.00 0.00 C ATOM 521 CG LYS A 53 -2.322 1.216 5.547 1.00 0.00 C ATOM 522 CD LYS A 53 -2.387 2.749 5.575 1.00 0.00 C ATOM 523 CE LYS A 53 -1.645 3.351 6.773 1.00 0.00 C ATOM 524 NZ LYS A 53 -1.843 4.825 6.838 1.00 0.00 N ATOM 0 H LYS A 53 1.007 -1.062 4.369 1.00 0.00 H new ATOM 0 HA LYS A 53 -1.559 -1.334 5.835 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -0.278 0.859 6.167 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -0.457 1.145 4.448 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -2.988 0.850 4.766 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -2.699 0.830 6.494 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -1.960 3.143 4.653 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -3.430 3.064 5.603 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -2.002 2.892 7.695 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -0.581 3.127 6.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -1.604 5.166 7.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -1.228 5.289 6.140 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -2.836 5.051 6.629 1.00 0.00 H new ATOM 538 N VAL A 54 -2.865 -1.647 3.756 1.00 0.00 N ATOM 539 CA VAL A 54 -3.675 -1.901 2.554 1.00 0.00 C ATOM 540 C VAL A 54 -4.001 -0.604 1.794 1.00 0.00 C ATOM 541 O VAL A 54 -4.224 0.449 2.394 1.00 0.00 O ATOM 542 CB VAL A 54 -4.944 -2.701 2.914 1.00 0.00 C ATOM 543 CG1 VAL A 54 -5.986 -1.897 3.697 1.00 0.00 C ATOM 544 CG2 VAL A 54 -5.621 -3.286 1.673 1.00 0.00 C ATOM 0 H VAL A 54 -3.357 -1.839 4.628 1.00 0.00 H new ATOM 0 HA VAL A 54 -3.082 -2.510 1.872 1.00 0.00 H new ATOM 0 HB VAL A 54 -4.581 -3.501 3.559 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -6.847 -2.529 3.912 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -5.549 -1.549 4.633 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -6.304 -1.039 3.104 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -6.510 -3.841 1.971 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -5.907 -2.478 1.000 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -4.929 -3.956 1.163 1.00 0.00 H new ATOM 554 N TYR A 55 -4.071 -0.700 0.469 1.00 0.00 N ATOM 555 CA TYR A 55 -4.550 0.327 -0.460 1.00 0.00 C ATOM 556 C TYR A 55 -5.631 -0.265 -1.371 1.00 0.00 C ATOM 557 O TYR A 55 -5.488 -1.380 -1.877 1.00 0.00 O ATOM 558 CB TYR A 55 -3.376 0.895 -1.272 1.00 0.00 C ATOM 559 CG TYR A 55 -2.705 2.084 -0.608 1.00 0.00 C ATOM 560 CD1 TYR A 55 -1.761 1.900 0.423 1.00 0.00 C ATOM 561 CD2 TYR A 55 -3.068 3.386 -1.001 1.00 0.00 C ATOM 562 CE1 TYR A 55 -1.180 3.018 1.053 1.00 0.00 C ATOM 563 CE2 TYR A 55 -2.496 4.507 -0.371 1.00 0.00 C ATOM 564 CZ TYR A 55 -1.551 4.324 0.661 1.00 0.00 C ATOM 565 OH TYR A 55 -1.009 5.405 1.282 1.00 0.00 O ATOM 0 H TYR A 55 -3.778 -1.547 -0.017 1.00 0.00 H new ATOM 0 HA TYR A 55 -4.993 1.150 0.101 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -2.637 0.109 -1.427 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -3.735 1.193 -2.257 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -1.483 0.902 0.730 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -3.790 3.526 -1.791 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -0.450 2.877 1.836 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -2.779 5.504 -0.676 1.00 0.00 H new ATOM 0 HH TYR A 55 -0.897 5.212 2.236 1.00 0.00 H new ATOM 575 N GLU A 56 -6.718 0.484 -1.571 1.00 0.00 N ATOM 576 CA GLU A 56 -7.945 0.043 -2.247 1.00 0.00 C ATOM 577 C GLU A 56 -8.275 0.977 -3.423 1.00 0.00 C ATOM 578 O GLU A 56 -8.640 2.142 -3.233 1.00 0.00 O ATOM 579 CB GLU A 56 -9.111 -0.034 -1.247 1.00 0.00 C ATOM 580 CG GLU A 56 -8.890 -1.073 -0.138 1.00 0.00 C ATOM 581 CD GLU A 56 -10.114 -1.140 0.795 1.00 0.00 C ATOM 582 OE1 GLU A 56 -10.175 -0.368 1.784 1.00 0.00 O ATOM 583 OE2 GLU A 56 -11.029 -1.964 0.548 1.00 0.00 O ATOM 0 H GLU A 56 -6.772 1.452 -1.255 1.00 0.00 H new ATOM 0 HA GLU A 56 -7.785 -0.957 -2.650 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -9.257 0.946 -0.793 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -10.027 -0.276 -1.785 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -8.710 -2.053 -0.581 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -8.001 -0.815 0.438 1.00 0.00 H new ATOM 590 N GLY A 57 -8.088 0.492 -4.651 1.00 0.00 N ATOM 591 CA GLY A 57 -8.193 1.296 -5.873 1.00 0.00 C ATOM 592 C GLY A 57 -7.325 0.769 -7.013 1.00 0.00 C ATOM 593 O GLY A 57 -6.784 -0.335 -6.950 1.00 0.00 O ATOM 0 H GLY A 57 -7.856 -0.485 -4.829 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -9.233 1.319 -6.197 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -7.906 2.324 -5.651 1.00 0.00 H new ATOM 597 N CYS A 58 -7.188 1.561 -8.074 1.00 0.00 N ATOM 598 CA CYS A 58 -6.288 1.264 -9.186 1.00 0.00 C ATOM 599 C CYS A 58 -4.831 1.583 -8.806 1.00 0.00 C ATOM 600 O CYS A 58 -4.344 2.690 -9.041 1.00 0.00 O ATOM 601 CB CYS A 58 -6.761 2.019 -10.431 1.00 0.00 C ATOM 602 SG CYS A 58 -6.087 1.364 -11.980 1.00 0.00 S ATOM 0 H CYS A 58 -7.703 2.434 -8.187 1.00 0.00 H new ATOM 0 HA CYS A 58 -6.314 0.199 -9.416 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -7.850 1.983 -10.475 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -6.480 3.068 -10.338 1.00 0.00 H new ATOM 607 N TYR A 59 -4.153 0.615 -8.185 1.00 0.00 N ATOM 608 CA TYR A 59 -2.766 0.702 -7.718 1.00 0.00 C ATOM 609 C TYR A 59 -1.946 -0.492 -8.231 1.00 0.00 C ATOM 610 O TYR A 59 -2.391 -1.640 -8.153 1.00 0.00 O ATOM 611 CB TYR A 59 -2.742 0.752 -6.183 1.00 0.00 C ATOM 612 CG TYR A 59 -3.335 2.005 -5.566 1.00 0.00 C ATOM 613 CD1 TYR A 59 -2.560 3.178 -5.476 1.00 0.00 C ATOM 614 CD2 TYR A 59 -4.645 1.988 -5.048 1.00 0.00 C ATOM 615 CE1 TYR A 59 -3.089 4.329 -4.861 1.00 0.00 C ATOM 616 CE2 TYR A 59 -5.176 3.136 -4.426 1.00 0.00 C ATOM 617 CZ TYR A 59 -4.396 4.311 -4.333 1.00 0.00 C ATOM 618 OH TYR A 59 -4.888 5.421 -3.717 1.00 0.00 O ATOM 0 H TYR A 59 -4.574 -0.292 -7.985 1.00 0.00 H new ATOM 0 HA TYR A 59 -2.316 1.614 -8.111 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -3.283 -0.113 -5.799 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -1.709 0.656 -5.849 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -1.558 3.194 -5.879 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -5.244 1.093 -5.128 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -2.493 5.227 -4.794 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -6.177 3.118 -4.021 1.00 0.00 H new ATOM 0 HH TYR A 59 -5.802 5.246 -3.410 1.00 0.00 H new ATOM 628 N THR A 60 -0.747 -0.224 -8.757 1.00 0.00 N ATOM 629 CA THR A 60 0.126 -1.208 -9.437 1.00 0.00 C ATOM 630 C THR A 60 1.613 -1.112 -9.051 1.00 0.00 C ATOM 631 O THR A 60 2.417 -1.938 -9.490 1.00 0.00 O ATOM 632 CB THR A 60 0.000 -1.072 -10.968 1.00 0.00 C ATOM 633 OG1 THR A 60 0.300 0.253 -11.363 1.00 0.00 O ATOM 634 CG2 THR A 60 -1.404 -1.404 -11.480 1.00 0.00 C ATOM 0 H THR A 60 -0.337 0.710 -8.725 1.00 0.00 H new ATOM 0 HA THR A 60 -0.226 -2.182 -9.099 1.00 0.00 H new ATOM 0 HB THR A 60 0.704 -1.785 -11.396 1.00 0.00 H new ATOM 0 HG1 THR A 60 0.219 0.330 -12.337 1.00 0.00 H new ATOM 0 HG21 THR A 60 -1.432 -1.291 -12.564 1.00 0.00 H new ATOM 0 HG22 THR A 60 -1.654 -2.431 -11.216 1.00 0.00 H new ATOM 0 HG23 THR A 60 -2.127 -0.726 -11.025 1.00 0.00 H new ATOM 642 N GLY A 61 1.999 -0.137 -8.217 1.00 0.00 N ATOM 643 CA GLY A 61 3.396 0.191 -7.883 1.00 0.00 C ATOM 644 C GLY A 61 3.925 -0.396 -6.566 1.00 0.00 C ATOM 645 O GLY A 61 5.078 -0.139 -6.209 1.00 0.00 O ATOM 0 H GLY A 61 1.328 0.465 -7.740 1.00 0.00 H new ATOM 0 HA2 GLY A 61 4.035 -0.155 -8.695 1.00 0.00 H new ATOM 0 HA3 GLY A 61 3.494 1.276 -7.841 1.00 0.00 H new ATOM 649 N GLY A 62 3.108 -1.162 -5.835 1.00 0.00 N ATOM 650 CA GLY A 62 3.427 -1.772 -4.536 1.00 0.00 C ATOM 651 C GLY A 62 3.181 -3.281 -4.491 1.00 0.00 C ATOM 652 O GLY A 62 2.699 -3.880 -5.457 1.00 0.00 O ATOM 0 H GLY A 62 2.162 -1.385 -6.146 1.00 0.00 H new ATOM 0 HA2 GLY A 62 4.473 -1.576 -4.299 1.00 0.00 H new ATOM 0 HA3 GLY A 62 2.829 -1.292 -3.762 1.00 0.00 H new ATOM 656 N TYR A 63 3.520 -3.902 -3.358 1.00 0.00 N ATOM 657 CA TYR A 63 3.431 -5.351 -3.154 1.00 0.00 C ATOM 658 C TYR A 63 1.997 -5.882 -3.318 1.00 0.00 C ATOM 659 O TYR A 63 1.031 -5.307 -2.804 1.00 0.00 O ATOM 660 CB TYR A 63 3.986 -5.725 -1.773 1.00 0.00 C ATOM 661 CG TYR A 63 5.397 -5.239 -1.492 1.00 0.00 C ATOM 662 CD1 TYR A 63 6.497 -5.923 -2.046 1.00 0.00 C ATOM 663 CD2 TYR A 63 5.612 -4.110 -0.675 1.00 0.00 C ATOM 664 CE1 TYR A 63 7.810 -5.482 -1.785 1.00 0.00 C ATOM 665 CE2 TYR A 63 6.922 -3.671 -0.406 1.00 0.00 C ATOM 666 CZ TYR A 63 8.026 -4.354 -0.963 1.00 0.00 C ATOM 667 OH TYR A 63 9.289 -3.915 -0.710 1.00 0.00 O ATOM 0 H TYR A 63 3.871 -3.402 -2.541 1.00 0.00 H new ATOM 0 HA TYR A 63 4.035 -5.824 -3.928 1.00 0.00 H new ATOM 0 HB2 TYR A 63 3.321 -5.321 -1.010 1.00 0.00 H new ATOM 0 HB3 TYR A 63 3.965 -6.810 -1.672 1.00 0.00 H new ATOM 0 HD1 TYR A 63 6.334 -6.788 -2.672 1.00 0.00 H new ATOM 0 HD2 TYR A 63 4.770 -3.581 -0.255 1.00 0.00 H new ATOM 0 HE1 TYR A 63 8.651 -6.007 -2.214 1.00 0.00 H new ATOM 0 HE2 TYR A 63 7.083 -2.811 0.227 1.00 0.00 H new ATOM 0 HH TYR A 63 9.251 -3.128 -0.127 1.00 0.00 H new ATOM 677 N SER A 64 1.862 -7.013 -4.019 1.00 0.00 N ATOM 678 CA SER A 64 0.571 -7.680 -4.260 1.00 0.00 C ATOM 679 C SER A 64 0.040 -8.452 -3.043 1.00 0.00 C ATOM 680 O SER A 64 -1.154 -8.755 -2.992 1.00 0.00 O ATOM 681 CB SER A 64 0.676 -8.637 -5.456 1.00 0.00 C ATOM 682 OG SER A 64 0.968 -7.925 -6.649 1.00 0.00 O ATOM 0 H SER A 64 2.653 -7.499 -4.441 1.00 0.00 H new ATOM 0 HA SER A 64 -0.140 -6.881 -4.470 1.00 0.00 H new ATOM 0 HB2 SER A 64 1.455 -9.376 -5.269 1.00 0.00 H new ATOM 0 HB3 SER A 64 -0.260 -9.183 -5.573 1.00 0.00 H new ATOM 0 HG SER A 64 1.032 -8.554 -7.398 1.00 0.00 H new ATOM 688 N ARG A 65 0.893 -8.752 -2.048 1.00 0.00 N ATOM 689 CA ARG A 65 0.569 -9.498 -0.829 1.00 0.00 C ATOM 690 C ARG A 65 1.100 -8.776 0.412 1.00 0.00 C ATOM 691 O ARG A 65 2.196 -8.214 0.383 1.00 0.00 O ATOM 692 CB ARG A 65 1.207 -10.891 -0.971 1.00 0.00 C ATOM 693 CG ARG A 65 0.552 -11.935 -0.069 1.00 0.00 C ATOM 694 CD ARG A 65 1.296 -13.274 -0.167 1.00 0.00 C ATOM 695 NE ARG A 65 0.660 -14.316 0.664 1.00 0.00 N ATOM 696 CZ ARG A 65 1.199 -15.450 1.078 1.00 0.00 C ATOM 697 NH1 ARG A 65 2.432 -15.777 0.806 1.00 0.00 N ATOM 698 NH2 ARG A 65 0.501 -16.293 1.784 1.00 0.00 N ATOM 0 H ARG A 65 1.872 -8.466 -2.078 1.00 0.00 H new ATOM 0 HA ARG A 65 -0.511 -9.581 -0.704 1.00 0.00 H new ATOM 0 HB2 ARG A 65 1.133 -11.216 -2.009 1.00 0.00 H new ATOM 0 HB3 ARG A 65 2.269 -10.826 -0.733 1.00 0.00 H new ATOM 0 HG2 ARG A 65 0.555 -11.585 0.963 1.00 0.00 H new ATOM 0 HG3 ARG A 65 -0.491 -12.070 -0.357 1.00 0.00 H new ATOM 0 HD2 ARG A 65 1.319 -13.602 -1.206 1.00 0.00 H new ATOM 0 HD3 ARG A 65 2.331 -13.139 0.148 1.00 0.00 H new ATOM 0 HE ARG A 65 -0.303 -14.141 0.951 1.00 0.00 H new ATOM 0 HH11 ARG A 65 3.017 -15.148 0.256 1.00 0.00 H new ATOM 0 HH12 ARG A 65 2.811 -16.661 1.144 1.00 0.00 H new ATOM 0 HH21 ARG A 65 -0.468 -16.080 2.021 1.00 0.00 H new ATOM 0 HH22 ARG A 65 0.923 -17.166 2.100 1.00 0.00 H new ATOM 712 N MET A 66 0.379 -8.894 1.526 1.00 0.00 N ATOM 713 CA MET A 66 0.838 -8.470 2.858 1.00 0.00 C ATOM 714 C MET A 66 2.173 -9.140 3.235 1.00 0.00 C ATOM 715 O MET A 66 3.060 -8.500 3.799 1.00 0.00 O ATOM 716 CB MET A 66 -0.257 -8.804 3.886 1.00 0.00 C ATOM 717 CG MET A 66 -0.002 -8.166 5.258 1.00 0.00 C ATOM 718 SD MET A 66 -0.251 -6.369 5.319 1.00 0.00 S ATOM 719 CE MET A 66 -2.056 -6.319 5.497 1.00 0.00 C ATOM 0 H MET A 66 -0.559 -9.294 1.533 1.00 0.00 H new ATOM 0 HA MET A 66 1.018 -7.395 2.849 1.00 0.00 H new ATOM 0 HB2 MET A 66 -1.221 -8.464 3.506 1.00 0.00 H new ATOM 0 HB3 MET A 66 -0.323 -9.886 4.001 1.00 0.00 H new ATOM 0 HG2 MET A 66 -0.660 -8.635 5.989 1.00 0.00 H new ATOM 0 HG3 MET A 66 1.021 -8.388 5.562 1.00 0.00 H new ATOM 0 HE1 MET A 66 -2.409 -5.300 5.338 1.00 0.00 H new ATOM 0 HE2 MET A 66 -2.513 -6.981 4.761 1.00 0.00 H new ATOM 0 HE3 MET A 66 -2.332 -6.646 6.500 1.00 0.00 H new ATOM 729 N GLY A 67 2.340 -10.417 2.860 1.00 0.00 N ATOM 730 CA GLY A 67 3.564 -11.189 3.087 1.00 0.00 C ATOM 731 C GLY A 67 4.772 -10.607 2.352 1.00 0.00 C ATOM 732 O GLY A 67 5.818 -10.404 2.960 1.00 0.00 O ATOM 0 H GLY A 67 1.613 -10.949 2.382 1.00 0.00 H new ATOM 0 HA2 GLY A 67 3.775 -11.222 4.156 1.00 0.00 H new ATOM 0 HA3 GLY A 67 3.406 -12.217 2.761 1.00 0.00 H new ATOM 736 N GLU A 68 4.629 -10.285 1.061 1.00 0.00 N ATOM 737 CA GLU A 68 5.701 -9.692 0.240 1.00 0.00 C ATOM 738 C GLU A 68 6.190 -8.338 0.789 1.00 0.00 C ATOM 739 O GLU A 68 7.397 -8.080 0.810 1.00 0.00 O ATOM 740 CB GLU A 68 5.251 -9.562 -1.223 1.00 0.00 C ATOM 741 CG GLU A 68 5.109 -10.908 -1.950 1.00 0.00 C ATOM 742 CD GLU A 68 6.467 -11.611 -2.148 1.00 0.00 C ATOM 743 OE1 GLU A 68 7.170 -11.310 -3.145 1.00 0.00 O ATOM 744 OE2 GLU A 68 6.840 -12.469 -1.313 1.00 0.00 O ATOM 0 H GLU A 68 3.759 -10.429 0.548 1.00 0.00 H new ATOM 0 HA GLU A 68 6.552 -10.372 0.288 1.00 0.00 H new ATOM 0 HB2 GLU A 68 4.295 -9.040 -1.254 1.00 0.00 H new ATOM 0 HB3 GLU A 68 5.969 -8.943 -1.761 1.00 0.00 H new ATOM 0 HG2 GLU A 68 4.445 -11.558 -1.380 1.00 0.00 H new ATOM 0 HG3 GLU A 68 4.641 -10.747 -2.921 1.00 0.00 H new ATOM 751 N CYS A 69 5.277 -7.511 1.311 1.00 0.00 N ATOM 752 CA CYS A 69 5.632 -6.320 2.085 1.00 0.00 C ATOM 753 C CYS A 69 6.440 -6.676 3.350 1.00 0.00 C ATOM 754 O CYS A 69 7.528 -6.137 3.567 1.00 0.00 O ATOM 755 CB CYS A 69 4.359 -5.520 2.400 1.00 0.00 C ATOM 756 SG CYS A 69 4.637 -4.033 3.398 1.00 0.00 S ATOM 0 H CYS A 69 4.272 -7.650 1.208 1.00 0.00 H new ATOM 0 HA CYS A 69 6.291 -5.690 1.487 1.00 0.00 H new ATOM 0 HB2 CYS A 69 3.885 -5.230 1.462 1.00 0.00 H new ATOM 0 HB3 CYS A 69 3.657 -6.169 2.924 1.00 0.00 H new ATOM 761 N ALA A 70 5.949 -7.614 4.166 1.00 0.00 N ATOM 762 CA ALA A 70 6.576 -8.033 5.423 1.00 0.00 C ATOM 763 C ALA A 70 7.935 -8.764 5.273 1.00 0.00 C ATOM 764 O ALA A 70 8.711 -8.801 6.232 1.00 0.00 O ATOM 765 CB ALA A 70 5.567 -8.901 6.183 1.00 0.00 C ATOM 0 H ALA A 70 5.083 -8.115 3.966 1.00 0.00 H new ATOM 0 HA ALA A 70 6.828 -7.128 5.975 1.00 0.00 H new ATOM 0 HB1 ALA A 70 6.006 -9.229 7.125 1.00 0.00 H new ATOM 0 HB2 ALA A 70 4.667 -8.320 6.385 1.00 0.00 H new ATOM 0 HB3 ALA A 70 5.310 -9.772 5.580 1.00 0.00 H new ATOM 771 N ARG A 71 8.277 -9.311 4.091 1.00 0.00 N ATOM 772 CA ARG A 71 9.637 -9.822 3.786 1.00 0.00 C ATOM 773 C ARG A 71 10.698 -8.717 3.737 1.00 0.00 C ATOM 774 O ARG A 71 11.884 -8.986 3.938 1.00 0.00 O ATOM 775 CB ARG A 71 9.679 -10.579 2.446 1.00 0.00 C ATOM 776 CG ARG A 71 8.791 -11.830 2.425 1.00 0.00 C ATOM 777 CD ARG A 71 9.283 -12.889 1.429 1.00 0.00 C ATOM 778 NE ARG A 71 10.506 -13.571 1.901 1.00 0.00 N ATOM 779 CZ ARG A 71 11.286 -14.381 1.207 1.00 0.00 C ATOM 780 NH1 ARG A 71 11.052 -14.664 -0.044 1.00 0.00 N ATOM 781 NH2 ARG A 71 12.326 -14.932 1.764 1.00 0.00 N ATOM 0 H ARG A 71 7.621 -9.413 3.317 1.00 0.00 H new ATOM 0 HA ARG A 71 9.869 -10.499 4.608 1.00 0.00 H new ATOM 0 HB2 ARG A 71 9.366 -9.907 1.647 1.00 0.00 H new ATOM 0 HB3 ARG A 71 10.708 -10.869 2.233 1.00 0.00 H new ATOM 0 HG2 ARG A 71 8.759 -12.264 3.424 1.00 0.00 H new ATOM 0 HG3 ARG A 71 7.771 -11.542 2.169 1.00 0.00 H new ATOM 0 HD2 ARG A 71 8.497 -13.626 1.267 1.00 0.00 H new ATOM 0 HD3 ARG A 71 9.480 -12.417 0.467 1.00 0.00 H new ATOM 0 HE ARG A 71 10.778 -13.397 2.869 1.00 0.00 H new ATOM 0 HH11 ARG A 71 10.246 -14.256 -0.517 1.00 0.00 H new ATOM 0 HH12 ARG A 71 11.675 -15.294 -0.550 1.00 0.00 H new ATOM 0 HH21 ARG A 71 12.543 -14.739 2.742 1.00 0.00 H new ATOM 0 HH22 ARG A 71 12.924 -15.556 1.222 1.00 0.00 H new ATOM 795 N ASN A 72 10.269 -7.490 3.452 1.00 0.00 N ATOM 796 CA ASN A 72 11.117 -6.328 3.178 1.00 0.00 C ATOM 797 C ASN A 72 11.071 -5.292 4.316 1.00 0.00 C ATOM 798 O ASN A 72 12.118 -4.929 4.858 1.00 0.00 O ATOM 799 CB ASN A 72 10.706 -5.739 1.818 1.00 0.00 C ATOM 800 CG ASN A 72 11.114 -6.642 0.664 1.00 0.00 C ATOM 801 OD1 ASN A 72 12.263 -6.660 0.244 1.00 0.00 O ATOM 802 ND2 ASN A 72 10.213 -7.424 0.114 1.00 0.00 N ATOM 0 H ASN A 72 9.275 -7.266 3.403 1.00 0.00 H new ATOM 0 HA ASN A 72 12.160 -6.640 3.128 1.00 0.00 H new ATOM 0 HB2 ASN A 72 9.626 -5.589 1.798 1.00 0.00 H new ATOM 0 HB3 ASN A 72 11.166 -4.759 1.693 1.00 0.00 H new ATOM 0 HD21 ASN A 72 10.474 -8.039 -0.657 1.00 0.00 H new ATOM 0 HD22 ASN A 72 9.253 -7.416 0.458 1.00 0.00 H new ATOM 809 N CYS A 73 9.878 -4.820 4.689 1.00 0.00 N ATOM 810 CA CYS A 73 9.680 -3.913 5.826 1.00 0.00 C ATOM 811 C CYS A 73 9.721 -4.642 7.194 1.00 0.00 C ATOM 812 O CYS A 73 9.533 -5.862 7.247 1.00 0.00 O ATOM 813 CB CYS A 73 8.377 -3.128 5.613 1.00 0.00 C ATOM 814 SG CYS A 73 8.717 -1.427 5.077 1.00 0.00 S ATOM 0 H CYS A 73 9.012 -5.059 4.205 1.00 0.00 H new ATOM 0 HA CYS A 73 10.514 -3.212 5.864 1.00 0.00 H new ATOM 0 HB2 CYS A 73 7.763 -3.632 4.866 1.00 0.00 H new ATOM 0 HB3 CYS A 73 7.803 -3.113 6.539 1.00 0.00 H new