USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 350 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.048 USER MOD Single : A 7 ASN : amide:sc= -0.223 K(o=-0.22,f=-2.6) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 36:sc= 0.414 USER MOD Single : A 23 LYS NZ :NH3+ -115:sc= -2.78 (180deg=-7.51!) USER MOD Single : A 24 LYS NZ :NH3+ 145:sc= -1.07 (180deg=-2.98!) USER MOD Single : A 25 ASN : amide:sc= -0.319 X(o=-0.32,f=-0.35) USER MOD Single : A 30 THR OG1 : rot 180:sc= -0.408 USER MOD Single : A 31 ASN : amide:sc= -0.368 K(o=-0.37,f=-6.6!) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ -156:sc= -0.134 (180deg=-0.765) USER MOD Single : A 41 TYR OH : rot -167:sc= 0.374 USER MOD Single : A 43 SER OG : rot -62:sc= -0.998! USER MOD Single : A 47 THR OG1 : rot 132:sc= 0.555 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 52 N CYS A 4 -5.031 9.330 -4.574 1.00 0.00 N ATOM 53 CA CYS A 4 -3.882 10.185 -4.107 1.00 0.00 C ATOM 54 C CYS A 4 -2.775 10.555 -5.131 1.00 0.00 C ATOM 55 O CYS A 4 -2.858 10.274 -6.309 1.00 0.00 O ATOM 56 CB CYS A 4 -3.231 9.467 -2.893 1.00 0.00 C ATOM 57 SG CYS A 4 -3.740 9.961 -1.229 1.00 0.00 S ATOM 0 HA CYS A 4 -4.333 11.151 -3.878 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -3.424 8.399 -2.996 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.152 9.605 -2.965 1.00 0.00 H new ATOM 62 N THR A 5 -1.747 11.189 -4.623 1.00 0.00 N ATOM 63 CA THR A 5 -0.571 11.640 -5.435 1.00 0.00 C ATOM 64 C THR A 5 0.019 10.549 -6.364 1.00 0.00 C ATOM 65 O THR A 5 0.846 10.851 -7.202 1.00 0.00 O ATOM 66 CB THR A 5 0.512 12.139 -4.452 1.00 0.00 C ATOM 67 OG1 THR A 5 -0.183 12.930 -3.495 1.00 0.00 O ATOM 68 CG2 THR A 5 1.420 13.176 -5.114 1.00 0.00 C ATOM 0 H THR A 5 -1.672 11.423 -3.633 1.00 0.00 H new ATOM 0 HA THR A 5 -0.914 12.429 -6.104 1.00 0.00 H new ATOM 0 HB THR A 5 1.072 11.282 -4.079 1.00 0.00 H new ATOM 0 HG1 THR A 5 0.452 13.279 -2.835 1.00 0.00 H new ATOM 0 HG21 THR A 5 2.173 13.510 -4.400 1.00 0.00 H new ATOM 0 HG22 THR A 5 1.913 12.730 -5.978 1.00 0.00 H new ATOM 0 HG23 THR A 5 0.823 14.029 -5.437 1.00 0.00 H new ATOM 76 N LEU A 6 -0.423 9.325 -6.180 1.00 0.00 N ATOM 77 CA LEU A 6 0.028 8.140 -6.983 1.00 0.00 C ATOM 78 C LEU A 6 1.481 7.755 -6.682 1.00 0.00 C ATOM 79 O LEU A 6 1.987 6.793 -7.230 1.00 0.00 O ATOM 80 CB LEU A 6 -0.098 8.436 -8.508 1.00 0.00 C ATOM 81 CG LEU A 6 -1.498 9.004 -8.882 1.00 0.00 C ATOM 82 CD1 LEU A 6 -1.533 9.278 -10.400 1.00 0.00 C ATOM 83 CD2 LEU A 6 -2.619 8.000 -8.522 1.00 0.00 C ATOM 0 H LEU A 6 -1.114 9.090 -5.468 1.00 0.00 H new ATOM 0 HA LEU A 6 -0.618 7.309 -6.701 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.672 9.149 -8.803 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.083 7.520 -9.071 1.00 0.00 H new ATOM 0 HG LEU A 6 -1.665 9.923 -8.320 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.509 9.677 -10.675 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.760 10.002 -10.657 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -1.354 8.349 -10.942 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.587 8.422 -8.794 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -2.463 7.069 -9.068 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.598 7.800 -7.451 1.00 0.00 H new ATOM 95 N ASN A 7 2.108 8.516 -5.821 1.00 0.00 N ATOM 96 CA ASN A 7 3.512 8.269 -5.431 1.00 0.00 C ATOM 97 C ASN A 7 3.748 6.858 -4.896 1.00 0.00 C ATOM 98 O ASN A 7 2.832 6.109 -4.619 1.00 0.00 O ATOM 99 CB ASN A 7 3.920 9.311 -4.362 1.00 0.00 C ATOM 100 CG ASN A 7 3.914 10.732 -4.953 1.00 0.00 C ATOM 101 OD1 ASN A 7 3.562 10.958 -6.094 1.00 0.00 O ATOM 102 ND2 ASN A 7 4.299 11.724 -4.198 1.00 0.00 N ATOM 0 H ASN A 7 1.683 9.322 -5.363 1.00 0.00 H new ATOM 0 HA ASN A 7 4.125 8.365 -6.327 1.00 0.00 H new ATOM 0 HB2 ASN A 7 3.232 9.261 -3.518 1.00 0.00 H new ATOM 0 HB3 ASN A 7 4.913 9.076 -3.979 1.00 0.00 H new ATOM 0 HD21 ASN A 7 4.302 12.675 -4.567 1.00 0.00 H new ATOM 0 HD22 ASN A 7 4.597 11.549 -3.238 1.00 0.00 H new ATOM 109 N CYS A 8 5.011 6.561 -4.776 1.00 0.00 N ATOM 110 CA CYS A 8 5.454 5.234 -4.270 1.00 0.00 C ATOM 111 C CYS A 8 5.899 5.360 -2.819 1.00 0.00 C ATOM 112 O CYS A 8 6.689 6.226 -2.489 1.00 0.00 O ATOM 113 CB CYS A 8 6.610 4.745 -5.133 1.00 0.00 C ATOM 114 SG CYS A 8 6.839 5.554 -6.735 1.00 0.00 S ATOM 0 H CYS A 8 5.772 7.198 -5.013 1.00 0.00 H new ATOM 0 HA CYS A 8 4.632 4.520 -4.320 1.00 0.00 H new ATOM 0 HB2 CYS A 8 7.531 4.859 -4.561 1.00 0.00 H new ATOM 0 HB3 CYS A 8 6.474 3.678 -5.309 1.00 0.00 H new ATOM 119 N ASP A 9 5.375 4.492 -1.995 1.00 0.00 N ATOM 120 CA ASP A 9 5.740 4.520 -0.551 1.00 0.00 C ATOM 121 C ASP A 9 7.024 3.673 -0.417 1.00 0.00 C ATOM 122 O ASP A 9 7.084 2.602 -0.993 1.00 0.00 O ATOM 123 CB ASP A 9 4.587 3.915 0.248 1.00 0.00 C ATOM 124 CG ASP A 9 4.903 3.911 1.751 1.00 0.00 C ATOM 125 OD1 ASP A 9 5.709 3.081 2.134 1.00 0.00 O ATOM 126 OD2 ASP A 9 4.326 4.740 2.434 1.00 0.00 O ATOM 0 H ASP A 9 4.710 3.765 -2.261 1.00 0.00 H new ATOM 0 HA ASP A 9 5.916 5.528 -0.175 1.00 0.00 H new ATOM 0 HB2 ASP A 9 3.675 4.484 0.066 1.00 0.00 H new ATOM 0 HB3 ASP A 9 4.400 2.896 -0.091 1.00 0.00 H new ATOM 131 N PRO A 10 8.003 4.155 0.320 1.00 0.00 N ATOM 132 CA PRO A 10 9.357 3.525 0.396 1.00 0.00 C ATOM 133 C PRO A 10 9.400 2.010 0.672 1.00 0.00 C ATOM 134 O PRO A 10 10.442 1.410 0.490 1.00 0.00 O ATOM 135 CB PRO A 10 10.118 4.303 1.477 1.00 0.00 C ATOM 136 CG PRO A 10 9.193 5.412 1.997 1.00 0.00 C ATOM 137 CD PRO A 10 7.905 5.385 1.168 1.00 0.00 C ATOM 0 HA PRO A 10 9.810 3.590 -0.593 1.00 0.00 H new ATOM 0 HB2 PRO A 10 10.412 3.639 2.290 1.00 0.00 H new ATOM 0 HB3 PRO A 10 11.033 4.730 1.067 1.00 0.00 H new ATOM 0 HG2 PRO A 10 8.970 5.257 3.053 1.00 0.00 H new ATOM 0 HG3 PRO A 10 9.679 6.384 1.913 1.00 0.00 H new ATOM 0 HD2 PRO A 10 7.025 5.350 1.810 1.00 0.00 H new ATOM 0 HD3 PRO A 10 7.815 6.280 0.553 1.00 0.00 H new ATOM 145 N ARG A 11 8.302 1.433 1.093 1.00 0.00 N ATOM 146 CA ARG A 11 8.276 -0.032 1.381 1.00 0.00 C ATOM 147 C ARG A 11 7.090 -0.776 0.730 1.00 0.00 C ATOM 148 O ARG A 11 6.957 -1.970 0.909 1.00 0.00 O ATOM 149 CB ARG A 11 8.296 -0.181 2.939 1.00 0.00 C ATOM 150 CG ARG A 11 7.308 0.765 3.682 1.00 0.00 C ATOM 151 CD ARG A 11 5.847 0.407 3.373 1.00 0.00 C ATOM 152 NE ARG A 11 5.656 -1.032 3.711 1.00 0.00 N ATOM 153 CZ ARG A 11 5.489 -1.433 4.949 1.00 0.00 C ATOM 154 NH1 ARG A 11 5.473 -0.571 5.932 1.00 0.00 N ATOM 155 NH2 ARG A 11 5.344 -2.708 5.176 1.00 0.00 N ATOM 0 H ARG A 11 7.418 1.918 1.250 1.00 0.00 H new ATOM 0 HA ARG A 11 9.147 -0.509 0.931 1.00 0.00 H new ATOM 0 HB2 ARG A 11 8.058 -1.213 3.197 1.00 0.00 H new ATOM 0 HB3 ARG A 11 9.307 0.012 3.299 1.00 0.00 H new ATOM 0 HG2 ARG A 11 7.480 0.701 4.756 1.00 0.00 H new ATOM 0 HG3 ARG A 11 7.501 1.797 3.389 1.00 0.00 H new ATOM 0 HD2 ARG A 11 5.168 1.031 3.955 1.00 0.00 H new ATOM 0 HD3 ARG A 11 5.623 0.587 2.322 1.00 0.00 H new ATOM 0 HE ARG A 11 5.655 -1.723 2.961 1.00 0.00 H new ATOM 0 HH11 ARG A 11 5.591 0.424 5.740 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.342 -0.893 6.891 1.00 0.00 H new ATOM 0 HH21 ARG A 11 5.362 -3.369 4.400 1.00 0.00 H new ATOM 0 HH22 ARG A 11 5.213 -3.044 6.130 1.00 0.00 H new ATOM 169 N ILE A 12 6.268 -0.061 -0.003 1.00 0.00 N ATOM 170 CA ILE A 12 5.085 -0.692 -0.688 1.00 0.00 C ATOM 171 C ILE A 12 5.556 -1.258 -2.038 1.00 0.00 C ATOM 172 O ILE A 12 6.431 -0.694 -2.668 1.00 0.00 O ATOM 173 CB ILE A 12 3.966 0.379 -0.930 1.00 0.00 C ATOM 174 CG1 ILE A 12 3.272 0.812 0.395 1.00 0.00 C ATOM 175 CG2 ILE A 12 2.900 -0.112 -1.957 1.00 0.00 C ATOM 176 CD1 ILE A 12 2.450 -0.322 1.017 1.00 0.00 C ATOM 0 H ILE A 12 6.364 0.942 -0.159 1.00 0.00 H new ATOM 0 HA ILE A 12 4.676 -1.486 -0.064 1.00 0.00 H new ATOM 0 HB ILE A 12 4.469 1.250 -1.350 1.00 0.00 H new ATOM 0 HG12 ILE A 12 4.028 1.143 1.107 1.00 0.00 H new ATOM 0 HG13 ILE A 12 2.622 1.665 0.200 1.00 0.00 H new ATOM 0 HG21 ILE A 12 2.144 0.661 -2.094 1.00 0.00 H new ATOM 0 HG22 ILE A 12 3.383 -0.321 -2.911 1.00 0.00 H new ATOM 0 HG23 ILE A 12 2.427 -1.020 -1.584 1.00 0.00 H new ATOM 0 HD11 ILE A 12 1.986 0.029 1.939 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.676 -0.636 0.317 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.103 -1.166 1.238 1.00 0.00 H new ATOM 188 N ALA A 13 4.955 -2.354 -2.433 1.00 0.00 N ATOM 189 CA ALA A 13 5.315 -3.007 -3.730 1.00 0.00 C ATOM 190 C ALA A 13 4.165 -2.843 -4.718 1.00 0.00 C ATOM 191 O ALA A 13 4.338 -2.262 -5.773 1.00 0.00 O ATOM 192 CB ALA A 13 5.579 -4.490 -3.497 1.00 0.00 C ATOM 0 H ALA A 13 4.222 -2.829 -1.906 1.00 0.00 H new ATOM 0 HA ALA A 13 6.212 -2.539 -4.136 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.841 -4.966 -4.442 1.00 0.00 H new ATOM 0 HB2 ALA A 13 6.402 -4.607 -2.791 1.00 0.00 H new ATOM 0 HB3 ALA A 13 4.683 -4.960 -3.091 1.00 0.00 H new ATOM 198 N TYR A 14 3.023 -3.366 -4.341 1.00 0.00 N ATOM 199 CA TYR A 14 1.826 -3.265 -5.234 1.00 0.00 C ATOM 200 C TYR A 14 0.545 -3.602 -4.469 1.00 0.00 C ATOM 201 O TYR A 14 0.548 -3.673 -3.256 1.00 0.00 O ATOM 202 CB TYR A 14 2.012 -4.238 -6.438 1.00 0.00 C ATOM 203 CG TYR A 14 1.981 -5.715 -6.020 1.00 0.00 C ATOM 204 CD1 TYR A 14 3.055 -6.284 -5.368 1.00 0.00 C ATOM 205 CD2 TYR A 14 0.879 -6.498 -6.298 1.00 0.00 C ATOM 206 CE1 TYR A 14 3.031 -7.609 -5.000 1.00 0.00 C ATOM 207 CE2 TYR A 14 0.854 -7.825 -5.929 1.00 0.00 C ATOM 208 CZ TYR A 14 1.930 -8.390 -5.277 1.00 0.00 C ATOM 209 OH TYR A 14 1.902 -9.720 -4.908 1.00 0.00 O ATOM 0 H TYR A 14 2.868 -3.855 -3.459 1.00 0.00 H new ATOM 0 HA TYR A 14 1.735 -2.242 -5.598 1.00 0.00 H new ATOM 0 HB2 TYR A 14 1.226 -4.056 -7.171 1.00 0.00 H new ATOM 0 HB3 TYR A 14 2.961 -4.024 -6.929 1.00 0.00 H new ATOM 0 HD1 TYR A 14 3.924 -5.683 -5.144 1.00 0.00 H new ATOM 0 HD2 TYR A 14 0.030 -6.067 -6.808 1.00 0.00 H new ATOM 0 HE1 TYR A 14 3.880 -8.040 -4.491 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -0.014 -8.427 -6.152 1.00 0.00 H new ATOM 0 HH TYR A 14 1.049 -10.117 -5.181 1.00 0.00 H new ATOM 219 N GLY A 15 -0.509 -3.798 -5.219 1.00 0.00 N ATOM 220 CA GLY A 15 -1.829 -4.134 -4.616 1.00 0.00 C ATOM 221 C GLY A 15 -2.768 -4.775 -5.636 1.00 0.00 C ATOM 222 O GLY A 15 -2.622 -4.595 -6.830 1.00 0.00 O ATOM 0 H GLY A 15 -0.508 -3.738 -6.237 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.683 -4.815 -3.777 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -2.288 -3.229 -4.217 1.00 0.00 H new ATOM 226 N VAL A 16 -3.710 -5.512 -5.105 1.00 0.00 N ATOM 227 CA VAL A 16 -4.731 -6.223 -5.941 1.00 0.00 C ATOM 228 C VAL A 16 -6.137 -6.019 -5.372 1.00 0.00 C ATOM 229 O VAL A 16 -6.306 -5.917 -4.173 1.00 0.00 O ATOM 230 CB VAL A 16 -4.404 -7.737 -5.976 1.00 0.00 C ATOM 231 CG1 VAL A 16 -5.248 -8.439 -7.070 1.00 0.00 C ATOM 232 CG2 VAL A 16 -2.920 -7.942 -6.345 1.00 0.00 C ATOM 0 H VAL A 16 -3.818 -5.655 -4.101 1.00 0.00 H new ATOM 0 HA VAL A 16 -4.702 -5.812 -6.950 1.00 0.00 H new ATOM 0 HB VAL A 16 -4.624 -8.154 -4.993 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -5.010 -9.503 -7.086 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -6.308 -8.307 -6.852 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -5.020 -8.002 -8.042 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -2.695 -9.008 -6.368 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -2.726 -7.509 -7.326 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -2.289 -7.454 -5.602 1.00 0.00 H new ATOM 242 N CYS A 17 -7.100 -5.969 -6.259 1.00 0.00 N ATOM 243 CA CYS A 17 -8.529 -5.775 -5.849 1.00 0.00 C ATOM 244 C CYS A 17 -9.358 -6.875 -6.565 1.00 0.00 C ATOM 245 O CYS A 17 -8.832 -7.524 -7.451 1.00 0.00 O ATOM 246 CB CYS A 17 -8.967 -4.359 -6.286 1.00 0.00 C ATOM 247 SG CYS A 17 -9.874 -3.366 -5.077 1.00 0.00 S ATOM 0 H CYS A 17 -6.956 -6.056 -7.265 1.00 0.00 H new ATOM 0 HA CYS A 17 -8.673 -5.858 -4.772 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.075 -3.804 -6.578 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -9.588 -4.457 -7.177 1.00 0.00 H new ATOM 252 N PRO A 18 -10.608 -7.066 -6.185 1.00 0.00 N ATOM 253 CA PRO A 18 -11.477 -8.156 -6.739 1.00 0.00 C ATOM 254 C PRO A 18 -11.425 -8.232 -8.274 1.00 0.00 C ATOM 255 O PRO A 18 -11.294 -7.223 -8.937 1.00 0.00 O ATOM 256 CB PRO A 18 -12.879 -7.857 -6.224 1.00 0.00 C ATOM 257 CG PRO A 18 -12.713 -6.901 -5.036 1.00 0.00 C ATOM 258 CD PRO A 18 -11.331 -6.242 -5.169 1.00 0.00 C ATOM 0 HA PRO A 18 -11.132 -9.137 -6.412 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -13.490 -7.403 -7.004 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -13.383 -8.773 -5.917 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -13.500 -6.147 -5.037 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -12.791 -7.442 -4.093 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -11.418 -5.204 -5.491 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -10.802 -6.237 -4.216 1.00 0.00 H new ATOM 266 N ARG A 19 -11.535 -9.437 -8.782 1.00 0.00 N ATOM 267 CA ARG A 19 -11.498 -9.686 -10.262 1.00 0.00 C ATOM 268 C ARG A 19 -10.144 -9.222 -10.836 1.00 0.00 C ATOM 269 O ARG A 19 -10.046 -8.794 -11.970 1.00 0.00 O ATOM 270 CB ARG A 19 -12.698 -8.924 -10.943 1.00 0.00 C ATOM 271 CG ARG A 19 -13.915 -9.873 -11.094 1.00 0.00 C ATOM 272 CD ARG A 19 -14.411 -10.400 -9.729 1.00 0.00 C ATOM 273 NE ARG A 19 -14.858 -9.242 -8.895 1.00 0.00 N ATOM 274 CZ ARG A 19 -15.462 -9.424 -7.746 1.00 0.00 C ATOM 275 NH1 ARG A 19 -15.688 -10.630 -7.296 1.00 0.00 N ATOM 276 NH2 ARG A 19 -15.831 -8.370 -7.073 1.00 0.00 N ATOM 0 H ARG A 19 -11.652 -10.280 -8.219 1.00 0.00 H new ATOM 0 HA ARG A 19 -11.601 -10.752 -10.466 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -12.975 -8.057 -10.344 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -12.394 -8.551 -11.921 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -14.726 -9.345 -11.595 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -13.641 -10.715 -11.730 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -15.233 -11.101 -9.872 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -13.613 -10.943 -9.223 1.00 0.00 H new ATOM 0 HE ARG A 19 -14.690 -8.292 -9.227 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -15.394 -11.441 -7.840 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -16.159 -10.760 -6.401 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -15.647 -7.438 -7.444 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -16.303 -8.478 -6.175 1.00 0.00 H new ATOM 290 N SER A 20 -9.146 -9.344 -9.991 1.00 0.00 N ATOM 291 CA SER A 20 -7.726 -8.971 -10.288 1.00 0.00 C ATOM 292 C SER A 20 -7.554 -7.587 -10.936 1.00 0.00 C ATOM 293 O SER A 20 -7.626 -7.425 -12.139 1.00 0.00 O ATOM 294 CB SER A 20 -7.097 -10.081 -11.203 1.00 0.00 C ATOM 295 OG SER A 20 -7.876 -10.155 -12.387 1.00 0.00 O ATOM 0 H SER A 20 -9.271 -9.711 -9.048 1.00 0.00 H new ATOM 0 HA SER A 20 -7.209 -8.904 -9.331 1.00 0.00 H new ATOM 0 HB2 SER A 20 -6.061 -9.839 -11.441 1.00 0.00 H new ATOM 0 HB3 SER A 20 -7.090 -11.042 -10.689 1.00 0.00 H new ATOM 0 HG SER A 20 -8.183 -9.258 -12.633 1.00 0.00 H new ATOM 301 N GLU A 21 -7.331 -6.623 -10.076 1.00 0.00 N ATOM 302 CA GLU A 21 -7.131 -5.217 -10.486 1.00 0.00 C ATOM 303 C GLU A 21 -5.680 -4.859 -10.178 1.00 0.00 C ATOM 304 O GLU A 21 -5.152 -5.262 -9.160 1.00 0.00 O ATOM 305 CB GLU A 21 -8.061 -4.281 -9.692 1.00 0.00 C ATOM 306 CG GLU A 21 -9.523 -4.766 -9.759 1.00 0.00 C ATOM 307 CD GLU A 21 -9.994 -4.944 -11.213 1.00 0.00 C ATOM 308 OE1 GLU A 21 -10.054 -3.937 -11.901 1.00 0.00 O ATOM 309 OE2 GLU A 21 -10.267 -6.083 -11.554 1.00 0.00 O ATOM 0 H GLU A 21 -7.279 -6.771 -9.068 1.00 0.00 H new ATOM 0 HA GLU A 21 -7.357 -5.101 -11.546 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -7.736 -4.237 -8.652 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -7.991 -3.269 -10.091 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -9.618 -5.712 -9.227 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -10.169 -4.049 -9.252 1.00 0.00 H new ATOM 316 N GLU A 22 -5.097 -4.111 -11.080 1.00 0.00 N ATOM 317 CA GLU A 22 -3.673 -3.640 -10.983 1.00 0.00 C ATOM 318 C GLU A 22 -2.705 -4.843 -11.045 1.00 0.00 C ATOM 319 O GLU A 22 -3.018 -5.924 -10.581 1.00 0.00 O ATOM 320 CB GLU A 22 -3.499 -2.836 -9.645 1.00 0.00 C ATOM 321 CG GLU A 22 -2.026 -2.416 -9.450 1.00 0.00 C ATOM 322 CD GLU A 22 -1.897 -1.514 -8.207 1.00 0.00 C ATOM 323 OE1 GLU A 22 -2.256 -0.356 -8.341 1.00 0.00 O ATOM 324 OE2 GLU A 22 -1.451 -2.022 -7.190 1.00 0.00 O ATOM 0 H GLU A 22 -5.573 -3.790 -11.923 1.00 0.00 H new ATOM 0 HA GLU A 22 -3.436 -2.988 -11.824 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -4.136 -1.951 -9.661 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -3.823 -3.447 -8.803 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -1.399 -3.300 -9.335 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.670 -1.886 -10.333 1.00 0.00 H new ATOM 331 N LYS A 23 -1.551 -4.613 -11.622 1.00 0.00 N ATOM 332 CA LYS A 23 -0.515 -5.691 -11.759 1.00 0.00 C ATOM 333 C LYS A 23 -0.190 -6.409 -10.439 1.00 0.00 C ATOM 334 O LYS A 23 -0.287 -5.840 -9.368 1.00 0.00 O ATOM 335 CB LYS A 23 0.787 -5.070 -12.335 1.00 0.00 C ATOM 336 CG LYS A 23 0.782 -5.214 -13.877 1.00 0.00 C ATOM 337 CD LYS A 23 2.128 -4.786 -14.528 1.00 0.00 C ATOM 338 CE LYS A 23 2.486 -3.306 -14.255 1.00 0.00 C ATOM 339 NZ LYS A 23 2.926 -3.110 -12.845 1.00 0.00 N ATOM 0 H LYS A 23 -1.277 -3.711 -12.011 1.00 0.00 H new ATOM 0 HA LYS A 23 -0.931 -6.444 -12.429 1.00 0.00 H new ATOM 0 HB2 LYS A 23 0.857 -4.019 -12.056 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.659 -5.570 -11.914 1.00 0.00 H new ATOM 0 HG2 LYS A 23 0.570 -6.251 -14.140 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -0.025 -4.609 -14.291 1.00 0.00 H new ATOM 0 HD2 LYS A 23 2.927 -5.423 -14.150 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.073 -4.948 -15.604 1.00 0.00 H new ATOM 0 HE2 LYS A 23 3.278 -2.990 -14.933 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.620 -2.676 -14.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 2.243 -2.501 -12.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 2.979 -4.032 -12.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 3.863 -2.660 -12.833 1.00 0.00 H new ATOM 353 N LYS A 24 0.186 -7.654 -10.590 1.00 0.00 N ATOM 354 CA LYS A 24 0.548 -8.523 -9.428 1.00 0.00 C ATOM 355 C LYS A 24 1.627 -9.495 -9.932 1.00 0.00 C ATOM 356 O LYS A 24 1.526 -10.702 -9.815 1.00 0.00 O ATOM 357 CB LYS A 24 -0.730 -9.304 -8.924 1.00 0.00 C ATOM 358 CG LYS A 24 -1.875 -9.290 -9.980 1.00 0.00 C ATOM 359 CD LYS A 24 -3.119 -10.097 -9.519 1.00 0.00 C ATOM 360 CE LYS A 24 -2.947 -11.621 -9.733 1.00 0.00 C ATOM 361 NZ LYS A 24 -1.945 -12.198 -8.792 1.00 0.00 N ATOM 0 H LYS A 24 0.259 -8.117 -11.496 1.00 0.00 H new ATOM 0 HA LYS A 24 0.921 -7.939 -8.587 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.459 -10.335 -8.697 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -1.086 -8.856 -7.996 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -2.168 -8.259 -10.180 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.505 -9.704 -10.918 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.306 -9.900 -8.463 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -3.996 -9.753 -10.067 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -3.907 -12.119 -9.594 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -2.635 -11.812 -10.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -2.238 -13.158 -8.519 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -1.015 -12.238 -9.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -1.882 -11.601 -7.943 1.00 0.00 H new ATOM 375 N ASN A 25 2.644 -8.885 -10.486 1.00 0.00 N ATOM 376 CA ASN A 25 3.824 -9.605 -11.057 1.00 0.00 C ATOM 377 C ASN A 25 4.824 -8.523 -11.522 1.00 0.00 C ATOM 378 O ASN A 25 5.533 -8.682 -12.499 1.00 0.00 O ATOM 379 CB ASN A 25 3.344 -10.473 -12.251 1.00 0.00 C ATOM 380 CG ASN A 25 3.268 -11.952 -11.846 1.00 0.00 C ATOM 381 OD1 ASN A 25 2.213 -12.554 -11.851 1.00 0.00 O ATOM 382 ND2 ASN A 25 4.359 -12.574 -11.490 1.00 0.00 N ATOM 0 H ASN A 25 2.706 -7.870 -10.569 1.00 0.00 H new ATOM 0 HA ASN A 25 4.300 -10.263 -10.330 1.00 0.00 H new ATOM 0 HB2 ASN A 25 2.365 -10.131 -12.586 1.00 0.00 H new ATOM 0 HB3 ASN A 25 4.028 -10.355 -13.092 1.00 0.00 H new ATOM 0 HD21 ASN A 25 4.321 -13.557 -11.219 1.00 0.00 H new ATOM 0 HD22 ASN A 25 5.250 -12.077 -11.483 1.00 0.00 H new ATOM 389 N ASP A 26 4.842 -7.442 -10.783 1.00 0.00 N ATOM 390 CA ASP A 26 5.733 -6.289 -11.077 1.00 0.00 C ATOM 391 C ASP A 26 5.698 -5.411 -9.830 1.00 0.00 C ATOM 392 O ASP A 26 4.636 -5.047 -9.365 1.00 0.00 O ATOM 393 CB ASP A 26 5.193 -5.494 -12.288 1.00 0.00 C ATOM 394 CG ASP A 26 6.017 -5.805 -13.547 1.00 0.00 C ATOM 395 OD1 ASP A 26 7.149 -5.348 -13.588 1.00 0.00 O ATOM 396 OD2 ASP A 26 5.469 -6.484 -14.401 1.00 0.00 O ATOM 0 H ASP A 26 4.253 -7.312 -9.960 1.00 0.00 H new ATOM 0 HA ASP A 26 6.744 -6.616 -11.318 1.00 0.00 H new ATOM 0 HB2 ASP A 26 4.147 -5.747 -12.459 1.00 0.00 H new ATOM 0 HB3 ASP A 26 5.232 -4.426 -12.076 1.00 0.00 H new ATOM 401 N ARG A 27 6.864 -5.104 -9.330 1.00 0.00 N ATOM 402 CA ARG A 27 6.977 -4.246 -8.115 1.00 0.00 C ATOM 403 C ARG A 27 6.677 -2.833 -8.637 1.00 0.00 C ATOM 404 O ARG A 27 7.556 -2.097 -9.044 1.00 0.00 O ATOM 405 CB ARG A 27 8.420 -4.341 -7.545 1.00 0.00 C ATOM 406 CG ARG A 27 8.639 -3.239 -6.476 1.00 0.00 C ATOM 407 CD ARG A 27 10.030 -3.389 -5.831 1.00 0.00 C ATOM 408 NE ARG A 27 9.992 -2.729 -4.487 1.00 0.00 N ATOM 409 CZ ARG A 27 9.957 -1.426 -4.347 1.00 0.00 C ATOM 410 NH1 ARG A 27 9.959 -0.641 -5.392 1.00 0.00 N ATOM 411 NH2 ARG A 27 9.918 -0.944 -3.135 1.00 0.00 N ATOM 0 H ARG A 27 7.755 -5.415 -9.717 1.00 0.00 H new ATOM 0 HA ARG A 27 6.304 -4.537 -7.308 1.00 0.00 H new ATOM 0 HB2 ARG A 27 8.582 -5.325 -7.104 1.00 0.00 H new ATOM 0 HB3 ARG A 27 9.146 -4.229 -8.350 1.00 0.00 H new ATOM 0 HG2 ARG A 27 8.548 -2.254 -6.935 1.00 0.00 H new ATOM 0 HG3 ARG A 27 7.866 -3.307 -5.710 1.00 0.00 H new ATOM 0 HD2 ARG A 27 10.292 -4.442 -5.731 1.00 0.00 H new ATOM 0 HD3 ARG A 27 10.793 -2.929 -6.460 1.00 0.00 H new ATOM 0 HE ARG A 27 9.993 -3.314 -3.651 1.00 0.00 H new ATOM 0 HH11 ARG A 27 9.988 -1.041 -6.330 1.00 0.00 H new ATOM 0 HH12 ARG A 27 9.932 0.371 -5.270 1.00 0.00 H new ATOM 0 HH21 ARG A 27 9.916 -1.576 -2.335 1.00 0.00 H new ATOM 0 HH22 ARG A 27 9.890 0.065 -2.988 1.00 0.00 H new ATOM 425 N ILE A 28 5.411 -2.513 -8.613 1.00 0.00 N ATOM 426 CA ILE A 28 4.934 -1.189 -9.081 1.00 0.00 C ATOM 427 C ILE A 28 5.466 -0.114 -8.112 1.00 0.00 C ATOM 428 O ILE A 28 6.077 -0.421 -7.105 1.00 0.00 O ATOM 429 CB ILE A 28 3.371 -1.161 -9.109 1.00 0.00 C ATOM 430 CG1 ILE A 28 2.762 -2.573 -9.442 1.00 0.00 C ATOM 431 CG2 ILE A 28 2.946 -0.222 -10.252 1.00 0.00 C ATOM 432 CD1 ILE A 28 1.229 -2.570 -9.378 1.00 0.00 C ATOM 0 H ILE A 28 4.673 -3.133 -8.279 1.00 0.00 H new ATOM 0 HA ILE A 28 5.297 -0.995 -10.090 1.00 0.00 H new ATOM 0 HB ILE A 28 3.019 -0.841 -8.128 1.00 0.00 H new ATOM 0 HG12 ILE A 28 3.082 -2.880 -10.438 1.00 0.00 H new ATOM 0 HG13 ILE A 28 3.152 -3.310 -8.740 1.00 0.00 H new ATOM 0 HG21 ILE A 28 1.858 -0.178 -10.301 1.00 0.00 H new ATOM 0 HG22 ILE A 28 3.342 0.777 -10.068 1.00 0.00 H new ATOM 0 HG23 ILE A 28 3.337 -0.599 -11.197 1.00 0.00 H new ATOM 0 HD11 ILE A 28 0.853 -3.565 -9.615 1.00 0.00 H new ATOM 0 HD12 ILE A 28 0.907 -2.290 -8.375 1.00 0.00 H new ATOM 0 HD13 ILE A 28 0.836 -1.853 -10.099 1.00 0.00 H new ATOM 444 N CYS A 29 5.206 1.116 -8.457 1.00 0.00 N ATOM 445 CA CYS A 29 5.650 2.279 -7.637 1.00 0.00 C ATOM 446 C CYS A 29 4.357 2.982 -7.174 1.00 0.00 C ATOM 447 O CYS A 29 3.927 3.967 -7.745 1.00 0.00 O ATOM 448 CB CYS A 29 6.533 3.146 -8.562 1.00 0.00 C ATOM 449 SG CYS A 29 7.828 4.166 -7.816 1.00 0.00 S ATOM 0 H CYS A 29 4.689 1.371 -9.298 1.00 0.00 H new ATOM 0 HA CYS A 29 6.238 2.032 -6.753 1.00 0.00 H new ATOM 0 HB2 CYS A 29 7.009 2.482 -9.283 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.874 3.807 -9.125 1.00 0.00 H new ATOM 454 N THR A 30 3.779 2.429 -6.136 1.00 0.00 N ATOM 455 CA THR A 30 2.506 2.970 -5.552 1.00 0.00 C ATOM 456 C THR A 30 2.581 3.053 -4.013 1.00 0.00 C ATOM 457 O THR A 30 3.541 2.597 -3.420 1.00 0.00 O ATOM 458 CB THR A 30 1.366 2.024 -6.035 1.00 0.00 C ATOM 459 OG1 THR A 30 0.162 2.502 -5.453 1.00 0.00 O ATOM 460 CG2 THR A 30 1.533 0.589 -5.485 1.00 0.00 C ATOM 0 H THR A 30 4.143 1.606 -5.656 1.00 0.00 H new ATOM 0 HA THR A 30 2.322 3.991 -5.886 1.00 0.00 H new ATOM 0 HB THR A 30 1.374 2.008 -7.125 1.00 0.00 H new ATOM 0 HG1 THR A 30 -0.585 1.933 -5.733 1.00 0.00 H new ATOM 0 HG21 THR A 30 0.717 -0.036 -5.847 1.00 0.00 H new ATOM 0 HG22 THR A 30 2.483 0.177 -5.825 1.00 0.00 H new ATOM 0 HG23 THR A 30 1.517 0.613 -4.395 1.00 0.00 H new ATOM 468 N ASN A 31 1.564 3.632 -3.416 1.00 0.00 N ATOM 469 CA ASN A 31 1.524 3.771 -1.928 1.00 0.00 C ATOM 470 C ASN A 31 0.160 3.281 -1.418 1.00 0.00 C ATOM 471 O ASN A 31 -0.652 2.812 -2.196 1.00 0.00 O ATOM 472 CB ASN A 31 1.788 5.274 -1.574 1.00 0.00 C ATOM 473 CG ASN A 31 0.740 6.235 -2.114 1.00 0.00 C ATOM 474 OD1 ASN A 31 -0.440 6.098 -1.871 1.00 0.00 O ATOM 475 ND2 ASN A 31 1.131 7.235 -2.846 1.00 0.00 N ATOM 0 H ASN A 31 0.754 4.017 -3.903 1.00 0.00 H new ATOM 0 HA ASN A 31 2.290 3.165 -1.444 1.00 0.00 H new ATOM 0 HB2 ASN A 31 1.835 5.377 -0.490 1.00 0.00 H new ATOM 0 HB3 ASN A 31 2.764 5.562 -1.965 1.00 0.00 H new ATOM 0 HD21 ASN A 31 0.447 7.898 -3.212 1.00 0.00 H new ATOM 0 HD22 ASN A 31 2.122 7.357 -3.055 1.00 0.00 H new ATOM 482 N CYS A 32 -0.065 3.397 -0.133 1.00 0.00 N ATOM 483 CA CYS A 32 -1.365 2.937 0.447 1.00 0.00 C ATOM 484 C CYS A 32 -2.606 3.688 -0.074 1.00 0.00 C ATOM 485 O CYS A 32 -3.505 3.068 -0.610 1.00 0.00 O ATOM 486 CB CYS A 32 -1.299 3.067 1.984 1.00 0.00 C ATOM 487 SG CYS A 32 -2.821 2.592 2.839 1.00 0.00 S ATOM 0 H CYS A 32 0.594 3.790 0.539 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.490 1.902 0.129 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.481 2.449 2.354 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.060 4.099 2.239 1.00 0.00 H new ATOM 492 N CYS A 33 -2.627 4.990 0.091 1.00 0.00 N ATOM 493 CA CYS A 33 -3.799 5.801 -0.381 1.00 0.00 C ATOM 494 C CYS A 33 -3.999 5.779 -1.902 1.00 0.00 C ATOM 495 O CYS A 33 -5.077 6.072 -2.381 1.00 0.00 O ATOM 496 CB CYS A 33 -3.622 7.245 0.073 1.00 0.00 C ATOM 497 SG CYS A 33 -4.852 8.424 -0.538 1.00 0.00 S ATOM 0 H CYS A 33 -1.882 5.528 0.533 1.00 0.00 H new ATOM 0 HA CYS A 33 -4.687 5.346 0.058 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.636 7.267 1.163 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.635 7.585 -0.240 1.00 0.00 H new ATOM 502 N ALA A 34 -2.953 5.433 -2.611 1.00 0.00 N ATOM 503 CA ALA A 34 -3.020 5.368 -4.107 1.00 0.00 C ATOM 504 C ALA A 34 -4.069 4.297 -4.429 1.00 0.00 C ATOM 505 O ALA A 34 -4.836 4.410 -5.363 1.00 0.00 O ATOM 506 CB ALA A 34 -1.649 4.966 -4.657 1.00 0.00 C ATOM 0 H ALA A 34 -2.045 5.190 -2.214 1.00 0.00 H new ATOM 0 HA ALA A 34 -3.287 6.325 -4.554 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -1.693 4.918 -5.745 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -0.906 5.705 -4.357 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -1.370 3.989 -4.261 1.00 0.00 H new ATOM 512 N GLY A 35 -4.035 3.279 -3.605 1.00 0.00 N ATOM 513 CA GLY A 35 -4.968 2.134 -3.723 1.00 0.00 C ATOM 514 C GLY A 35 -6.416 2.592 -3.461 1.00 0.00 C ATOM 515 O GLY A 35 -6.644 3.748 -3.152 1.00 0.00 O ATOM 0 H GLY A 35 -3.374 3.200 -2.832 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -4.893 1.696 -4.718 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -4.691 1.356 -3.011 1.00 0.00 H new ATOM 519 N THR A 36 -7.353 1.681 -3.584 1.00 0.00 N ATOM 520 CA THR A 36 -8.789 2.036 -3.349 1.00 0.00 C ATOM 521 C THR A 36 -9.430 1.025 -2.382 1.00 0.00 C ATOM 522 O THR A 36 -8.800 0.078 -1.952 1.00 0.00 O ATOM 523 CB THR A 36 -9.573 2.018 -4.685 1.00 0.00 C ATOM 524 OG1 THR A 36 -8.661 2.460 -5.682 1.00 0.00 O ATOM 525 CG2 THR A 36 -10.658 3.119 -4.735 1.00 0.00 C ATOM 0 H THR A 36 -7.185 0.707 -3.837 1.00 0.00 H new ATOM 0 HA THR A 36 -8.829 3.036 -2.917 1.00 0.00 H new ATOM 0 HB THR A 36 -10.002 1.024 -4.809 1.00 0.00 H new ATOM 0 HG1 THR A 36 -9.108 2.466 -6.554 1.00 0.00 H new ATOM 0 HG21 THR A 36 -11.183 3.070 -5.689 1.00 0.00 H new ATOM 0 HG22 THR A 36 -11.368 2.967 -3.922 1.00 0.00 H new ATOM 0 HG23 THR A 36 -10.189 4.097 -4.629 1.00 0.00 H new ATOM 533 N LYS A 37 -10.681 1.264 -2.082 1.00 0.00 N ATOM 534 CA LYS A 37 -11.453 0.379 -1.150 1.00 0.00 C ATOM 535 C LYS A 37 -11.519 -1.077 -1.620 1.00 0.00 C ATOM 536 O LYS A 37 -11.654 -1.352 -2.797 1.00 0.00 O ATOM 537 CB LYS A 37 -12.913 0.908 -0.977 1.00 0.00 C ATOM 538 CG LYS A 37 -13.022 2.441 -1.196 1.00 0.00 C ATOM 539 CD LYS A 37 -14.424 2.952 -0.777 1.00 0.00 C ATOM 540 CE LYS A 37 -15.532 2.331 -1.651 1.00 0.00 C ATOM 541 NZ LYS A 37 -16.855 2.875 -1.236 1.00 0.00 N ATOM 0 H LYS A 37 -11.213 2.052 -2.451 1.00 0.00 H new ATOM 0 HA LYS A 37 -10.917 0.404 -0.202 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -13.567 0.396 -1.683 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -13.269 0.661 0.023 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -12.254 2.952 -0.616 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -12.841 2.678 -2.244 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -14.604 2.708 0.270 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -14.457 4.038 -0.861 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -15.349 2.554 -2.702 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -15.525 1.246 -1.549 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -17.603 2.456 -1.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -17.029 2.641 -0.238 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -16.858 3.908 -1.355 1.00 0.00 H new ATOM 555 N GLY A 38 -11.417 -1.959 -0.657 1.00 0.00 N ATOM 556 CA GLY A 38 -11.463 -3.426 -0.933 1.00 0.00 C ATOM 557 C GLY A 38 -10.129 -3.978 -1.451 1.00 0.00 C ATOM 558 O GLY A 38 -9.899 -5.169 -1.372 1.00 0.00 O ATOM 0 H GLY A 38 -11.302 -1.718 0.327 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -11.739 -3.954 -0.020 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -12.244 -3.628 -1.666 1.00 0.00 H new ATOM 562 N CYS A 39 -9.290 -3.110 -1.961 1.00 0.00 N ATOM 563 CA CYS A 39 -7.968 -3.551 -2.491 1.00 0.00 C ATOM 564 C CYS A 39 -6.951 -3.726 -1.362 1.00 0.00 C ATOM 565 O CYS A 39 -6.959 -2.987 -0.402 1.00 0.00 O ATOM 566 CB CYS A 39 -7.463 -2.508 -3.462 1.00 0.00 C ATOM 567 SG CYS A 39 -8.619 -1.833 -4.681 1.00 0.00 S ATOM 0 H CYS A 39 -9.468 -2.108 -2.032 1.00 0.00 H new ATOM 0 HA CYS A 39 -8.092 -4.513 -2.989 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -7.071 -1.674 -2.879 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -6.623 -2.940 -4.005 1.00 0.00 H new ATOM 572 N LYS A 40 -6.106 -4.706 -1.533 1.00 0.00 N ATOM 573 CA LYS A 40 -5.039 -5.027 -0.535 1.00 0.00 C ATOM 574 C LYS A 40 -3.683 -4.667 -1.142 1.00 0.00 C ATOM 575 O LYS A 40 -3.330 -5.175 -2.188 1.00 0.00 O ATOM 576 CB LYS A 40 -5.057 -6.538 -0.195 1.00 0.00 C ATOM 577 CG LYS A 40 -6.228 -6.942 0.741 1.00 0.00 C ATOM 578 CD LYS A 40 -7.613 -6.687 0.102 1.00 0.00 C ATOM 579 CE LYS A 40 -8.709 -7.315 0.981 1.00 0.00 C ATOM 580 NZ LYS A 40 -8.530 -8.794 1.052 1.00 0.00 N ATOM 0 H LYS A 40 -6.110 -5.318 -2.349 1.00 0.00 H new ATOM 0 HA LYS A 40 -5.214 -4.459 0.379 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -5.126 -7.111 -1.120 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -4.113 -6.808 0.278 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -6.138 -7.998 0.995 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -6.153 -6.382 1.673 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -7.785 -5.616 -0.002 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -7.647 -7.114 -0.900 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -8.670 -6.888 1.983 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -9.692 -7.080 0.573 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -9.440 -9.243 1.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -8.187 -9.147 0.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -7.838 -9.025 1.793 1.00 0.00 H new ATOM 594 N TYR A 41 -2.973 -3.801 -0.463 1.00 0.00 N ATOM 595 CA TYR A 41 -1.632 -3.344 -0.911 1.00 0.00 C ATOM 596 C TYR A 41 -0.574 -3.907 0.039 1.00 0.00 C ATOM 597 O TYR A 41 -0.611 -3.704 1.238 1.00 0.00 O ATOM 598 CB TYR A 41 -1.637 -1.809 -0.917 1.00 0.00 C ATOM 599 CG TYR A 41 -2.213 -1.334 -2.263 1.00 0.00 C ATOM 600 CD1 TYR A 41 -3.552 -1.509 -2.568 1.00 0.00 C ATOM 601 CD2 TYR A 41 -1.390 -0.734 -3.201 1.00 0.00 C ATOM 602 CE1 TYR A 41 -4.053 -1.094 -3.785 1.00 0.00 C ATOM 603 CE2 TYR A 41 -1.897 -0.319 -4.416 1.00 0.00 C ATOM 604 CZ TYR A 41 -3.229 -0.497 -4.715 1.00 0.00 C ATOM 605 OH TYR A 41 -3.734 -0.086 -5.930 1.00 0.00 O ATOM 0 H TYR A 41 -3.284 -3.381 0.413 1.00 0.00 H new ATOM 0 HA TYR A 41 -1.398 -3.698 -1.915 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -2.238 -1.428 -0.091 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -0.626 -1.425 -0.780 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -4.209 -1.974 -1.848 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -0.343 -0.589 -2.980 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -5.099 -1.238 -4.011 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -1.244 0.149 -5.138 1.00 0.00 H new ATOM 0 HH TYR A 41 -2.994 0.119 -6.539 1.00 0.00 H new ATOM 615 N PHE A 42 0.338 -4.608 -0.582 1.00 0.00 N ATOM 616 CA PHE A 42 1.473 -5.273 0.107 1.00 0.00 C ATOM 617 C PHE A 42 2.853 -4.826 -0.375 1.00 0.00 C ATOM 618 O PHE A 42 3.030 -4.328 -1.474 1.00 0.00 O ATOM 619 CB PHE A 42 1.351 -6.806 -0.099 1.00 0.00 C ATOM 620 CG PHE A 42 0.176 -7.167 -1.029 1.00 0.00 C ATOM 621 CD1 PHE A 42 0.229 -6.866 -2.378 1.00 0.00 C ATOM 622 CD2 PHE A 42 -0.948 -7.792 -0.521 1.00 0.00 C ATOM 623 CE1 PHE A 42 -0.829 -7.187 -3.199 1.00 0.00 C ATOM 624 CE2 PHE A 42 -2.005 -8.113 -1.347 1.00 0.00 C ATOM 625 CZ PHE A 42 -1.945 -7.809 -2.689 1.00 0.00 C ATOM 0 H PHE A 42 0.336 -4.750 -1.592 1.00 0.00 H new ATOM 0 HA PHE A 42 1.404 -4.988 1.157 1.00 0.00 H new ATOM 0 HB2 PHE A 42 2.280 -7.191 -0.520 1.00 0.00 H new ATOM 0 HB3 PHE A 42 1.213 -7.293 0.867 1.00 0.00 H new ATOM 0 HD1 PHE A 42 1.101 -6.379 -2.788 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -0.999 -8.031 0.531 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -0.782 -6.949 -4.251 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -2.879 -8.602 -0.942 1.00 0.00 H new ATOM 0 HZ PHE A 42 -2.771 -8.058 -3.339 1.00 0.00 H new ATOM 635 N SER A 43 3.772 -5.048 0.531 1.00 0.00 N ATOM 636 CA SER A 43 5.204 -4.732 0.345 1.00 0.00 C ATOM 637 C SER A 43 5.841 -5.733 -0.615 1.00 0.00 C ATOM 638 O SER A 43 5.189 -6.576 -1.202 1.00 0.00 O ATOM 639 CB SER A 43 5.867 -4.808 1.695 1.00 0.00 C ATOM 640 OG SER A 43 5.453 -3.651 2.393 1.00 0.00 O ATOM 0 H SER A 43 3.563 -5.460 1.441 1.00 0.00 H new ATOM 0 HA SER A 43 5.324 -3.736 -0.081 1.00 0.00 H new ATOM 0 HB2 SER A 43 5.570 -5.712 2.226 1.00 0.00 H new ATOM 0 HB3 SER A 43 6.952 -4.838 1.597 1.00 0.00 H new ATOM 0 HG SER A 43 5.765 -2.853 1.917 1.00 0.00 H new ATOM 646 N ASP A 44 7.131 -5.580 -0.715 1.00 0.00 N ATOM 647 CA ASP A 44 7.961 -6.449 -1.603 1.00 0.00 C ATOM 648 C ASP A 44 8.444 -7.719 -0.902 1.00 0.00 C ATOM 649 O ASP A 44 8.705 -8.713 -1.552 1.00 0.00 O ATOM 650 CB ASP A 44 9.165 -5.620 -2.099 1.00 0.00 C ATOM 651 CG ASP A 44 9.370 -5.878 -3.602 1.00 0.00 C ATOM 652 OD1 ASP A 44 8.467 -5.521 -4.342 1.00 0.00 O ATOM 653 OD2 ASP A 44 10.415 -6.416 -3.927 1.00 0.00 O ATOM 0 H ASP A 44 7.660 -4.872 -0.206 1.00 0.00 H new ATOM 0 HA ASP A 44 7.344 -6.778 -2.439 1.00 0.00 H new ATOM 0 HB2 ASP A 44 8.990 -4.559 -1.920 1.00 0.00 H new ATOM 0 HB3 ASP A 44 10.063 -5.893 -1.545 1.00 0.00 H new ATOM 658 N ASP A 45 8.549 -7.652 0.402 1.00 0.00 N ATOM 659 CA ASP A 45 9.010 -8.840 1.192 1.00 0.00 C ATOM 660 C ASP A 45 7.904 -9.914 1.213 1.00 0.00 C ATOM 661 O ASP A 45 8.107 -11.005 1.710 1.00 0.00 O ATOM 662 CB ASP A 45 9.336 -8.388 2.636 1.00 0.00 C ATOM 663 CG ASP A 45 8.054 -8.021 3.421 1.00 0.00 C ATOM 664 OD1 ASP A 45 7.216 -7.342 2.851 1.00 0.00 O ATOM 665 OD2 ASP A 45 7.983 -8.447 4.561 1.00 0.00 O ATOM 0 H ASP A 45 8.335 -6.823 0.957 1.00 0.00 H new ATOM 0 HA ASP A 45 9.902 -9.265 0.732 1.00 0.00 H new ATOM 0 HB2 ASP A 45 9.866 -9.185 3.157 1.00 0.00 H new ATOM 0 HB3 ASP A 45 10.004 -7.527 2.606 1.00 0.00 H new ATOM 670 N GLY A 46 6.765 -9.555 0.669 1.00 0.00 N ATOM 671 CA GLY A 46 5.599 -10.458 0.605 1.00 0.00 C ATOM 672 C GLY A 46 4.861 -10.395 1.939 1.00 0.00 C ATOM 673 O GLY A 46 4.782 -11.375 2.653 1.00 0.00 O ATOM 0 H GLY A 46 6.603 -8.637 0.255 1.00 0.00 H new ATOM 0 HA2 GLY A 46 4.936 -10.163 -0.208 1.00 0.00 H new ATOM 0 HA3 GLY A 46 5.922 -11.479 0.399 1.00 0.00 H new ATOM 677 N THR A 47 4.343 -9.223 2.224 1.00 0.00 N ATOM 678 CA THR A 47 3.595 -8.974 3.472 1.00 0.00 C ATOM 679 C THR A 47 2.601 -7.824 3.262 1.00 0.00 C ATOM 680 O THR A 47 2.960 -6.762 2.789 1.00 0.00 O ATOM 681 CB THR A 47 4.590 -8.604 4.576 1.00 0.00 C ATOM 682 OG1 THR A 47 5.446 -9.728 4.722 1.00 0.00 O ATOM 683 CG2 THR A 47 3.913 -8.451 5.950 1.00 0.00 C ATOM 0 H THR A 47 4.418 -8.409 1.614 1.00 0.00 H new ATOM 0 HA THR A 47 3.042 -9.869 3.757 1.00 0.00 H new ATOM 0 HB THR A 47 5.078 -7.669 4.301 1.00 0.00 H new ATOM 0 HG1 THR A 47 6.379 -9.429 4.732 1.00 0.00 H new ATOM 0 HG21 THR A 47 4.662 -8.188 6.697 1.00 0.00 H new ATOM 0 HG22 THR A 47 3.160 -7.665 5.899 1.00 0.00 H new ATOM 0 HG23 THR A 47 3.437 -9.391 6.228 1.00 0.00 H new ATOM 691 N PHE A 48 1.373 -8.091 3.630 1.00 0.00 N ATOM 692 CA PHE A 48 0.270 -7.089 3.501 1.00 0.00 C ATOM 693 C PHE A 48 0.550 -5.858 4.372 1.00 0.00 C ATOM 694 O PHE A 48 0.818 -5.995 5.550 1.00 0.00 O ATOM 695 CB PHE A 48 -1.039 -7.782 3.925 1.00 0.00 C ATOM 696 CG PHE A 48 -2.170 -6.755 4.083 1.00 0.00 C ATOM 697 CD1 PHE A 48 -2.831 -6.241 2.982 1.00 0.00 C ATOM 698 CD2 PHE A 48 -2.540 -6.335 5.349 1.00 0.00 C ATOM 699 CE1 PHE A 48 -3.845 -5.321 3.151 1.00 0.00 C ATOM 700 CE2 PHE A 48 -3.550 -5.417 5.515 1.00 0.00 C ATOM 701 CZ PHE A 48 -4.203 -4.911 4.417 1.00 0.00 C ATOM 0 H PHE A 48 1.082 -8.985 4.025 1.00 0.00 H new ATOM 0 HA PHE A 48 0.192 -6.738 2.472 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -1.319 -8.528 3.181 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -0.888 -8.312 4.866 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -2.553 -6.560 1.989 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -2.031 -6.732 6.215 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -4.359 -4.921 2.289 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -3.830 -5.094 6.507 1.00 0.00 H new ATOM 0 HZ PHE A 48 -4.998 -4.191 4.546 1.00 0.00 H new ATOM 711 N VAL A 49 0.477 -4.703 3.758 1.00 0.00 N ATOM 712 CA VAL A 49 0.728 -3.433 4.515 1.00 0.00 C ATOM 713 C VAL A 49 -0.578 -2.702 4.840 1.00 0.00 C ATOM 714 O VAL A 49 -0.810 -2.394 5.993 1.00 0.00 O ATOM 715 CB VAL A 49 1.622 -2.500 3.680 1.00 0.00 C ATOM 716 CG1 VAL A 49 2.040 -1.264 4.518 1.00 0.00 C ATOM 717 CG2 VAL A 49 2.866 -3.254 3.245 1.00 0.00 C ATOM 0 H VAL A 49 0.256 -4.582 2.770 1.00 0.00 H new ATOM 0 HA VAL A 49 1.220 -3.698 5.451 1.00 0.00 H new ATOM 0 HB VAL A 49 1.065 -2.164 2.806 1.00 0.00 H new ATOM 0 HG11 VAL A 49 2.672 -0.612 3.915 1.00 0.00 H new ATOM 0 HG12 VAL A 49 1.150 -0.718 4.830 1.00 0.00 H new ATOM 0 HG13 VAL A 49 2.592 -1.591 5.399 1.00 0.00 H new ATOM 0 HG21 VAL A 49 3.502 -2.596 2.653 1.00 0.00 H new ATOM 0 HG22 VAL A 49 3.413 -3.592 4.125 1.00 0.00 H new ATOM 0 HG23 VAL A 49 2.577 -4.116 2.644 1.00 0.00 H new ATOM 727 N CYS A 50 -1.394 -2.441 3.846 1.00 0.00 N ATOM 728 CA CYS A 50 -2.676 -1.723 4.138 1.00 0.00 C ATOM 729 C CYS A 50 -3.694 -2.069 3.065 1.00 0.00 C ATOM 730 O CYS A 50 -3.324 -2.383 1.953 1.00 0.00 O ATOM 731 CB CYS A 50 -2.502 -0.191 4.099 1.00 0.00 C ATOM 732 SG CYS A 50 -2.939 0.600 2.526 1.00 0.00 S ATOM 0 H CYS A 50 -1.235 -2.687 2.869 1.00 0.00 H new ATOM 0 HA CYS A 50 -2.997 -2.030 5.133 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -3.112 0.247 4.889 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -1.463 0.046 4.330 1.00 0.00 H new ATOM 737 N GLU A 51 -4.944 -1.996 3.433 1.00 0.00 N ATOM 738 CA GLU A 51 -6.032 -2.300 2.463 1.00 0.00 C ATOM 739 C GLU A 51 -6.490 -0.905 2.033 1.00 0.00 C ATOM 740 O GLU A 51 -6.965 -0.144 2.857 1.00 0.00 O ATOM 741 CB GLU A 51 -7.180 -3.086 3.171 1.00 0.00 C ATOM 742 CG GLU A 51 -8.530 -2.899 2.410 1.00 0.00 C ATOM 743 CD GLU A 51 -9.605 -3.862 2.939 1.00 0.00 C ATOM 744 OE1 GLU A 51 -9.915 -3.756 4.115 1.00 0.00 O ATOM 745 OE2 GLU A 51 -10.059 -4.656 2.129 1.00 0.00 O ATOM 0 H GLU A 51 -5.259 -1.738 4.368 1.00 0.00 H new ATOM 0 HA GLU A 51 -5.722 -2.924 1.624 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -6.927 -4.145 3.217 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -7.285 -2.738 4.199 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -8.873 -1.870 2.521 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -8.377 -3.071 1.345 1.00 0.00 H new ATOM 752 N GLY A 52 -6.326 -0.610 0.767 1.00 0.00 N ATOM 753 CA GLY A 52 -6.736 0.723 0.227 1.00 0.00 C ATOM 754 C GLY A 52 -8.169 1.080 0.646 1.00 0.00 C ATOM 755 O GLY A 52 -8.960 0.214 0.972 1.00 0.00 O ATOM 0 H GLY A 52 -5.921 -1.243 0.077 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -6.049 1.489 0.585 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -6.665 0.714 -0.861 1.00 0.00 H new ATOM 759 N GLU A 53 -8.452 2.355 0.620 1.00 0.00 N ATOM 760 CA GLU A 53 -9.799 2.865 1.002 1.00 0.00 C ATOM 761 C GLU A 53 -9.870 4.261 0.380 1.00 0.00 C ATOM 762 O GLU A 53 -10.027 5.263 1.050 1.00 0.00 O ATOM 763 CB GLU A 53 -9.887 2.894 2.553 1.00 0.00 C ATOM 764 CG GLU A 53 -11.340 3.179 2.986 1.00 0.00 C ATOM 765 CD GLU A 53 -11.431 3.079 4.519 1.00 0.00 C ATOM 766 OE1 GLU A 53 -11.546 1.955 4.983 1.00 0.00 O ATOM 767 OE2 GLU A 53 -11.381 4.129 5.141 1.00 0.00 O ATOM 0 H GLU A 53 -7.790 3.080 0.343 1.00 0.00 H new ATOM 0 HA GLU A 53 -10.631 2.253 0.654 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -9.555 1.940 2.964 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -9.222 3.661 2.950 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -11.645 4.172 2.654 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -12.019 2.465 2.520 1.00 0.00 H new ATOM 774 N SER A 54 -9.733 4.224 -0.923 1.00 0.00 N ATOM 775 CA SER A 54 -9.755 5.425 -1.825 1.00 0.00 C ATOM 776 C SER A 54 -8.408 6.177 -1.784 1.00 0.00 C ATOM 777 O SER A 54 -7.958 6.533 -2.862 1.00 0.00 O ATOM 778 CB SER A 54 -10.902 6.402 -1.407 1.00 0.00 C ATOM 779 OG SER A 54 -12.073 5.595 -1.416 1.00 0.00 O ATOM 0 H SER A 54 -9.598 3.350 -1.431 1.00 0.00 H new ATOM 0 HA SER A 54 -9.930 5.070 -2.841 1.00 0.00 H new ATOM 0 HB2 SER A 54 -10.721 6.829 -0.421 1.00 0.00 H new ATOM 0 HB3 SER A 54 -10.988 7.235 -2.104 1.00 0.00 H new ATOM 0 HG SER A 54 -12.847 6.139 -1.160 1.00 0.00 H new