USER MOD reduce.3.24.130724 H: found=0, std=0, add=592, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 592 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 20 TYR OH : rot -167:sc= 0.289 USER MOD Set 1.2: A 90 SER OG : rot 180:sc= 0 USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 7 THR OG1 : rot -16:sc= 1.07 USER MOD Single : A 11 THR OG1 : rot -120:sc= -2.31 USER MOD Single : A 12 ASN : amide:sc= -0.0185 K(o=-0.018,f=-0.66) USER MOD Single : A 16 ASN : amide:sc= 0.00346 K(o=0.0035,f=-1.9!) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 158:sc= -2.21! USER MOD Single : A 34 THR OG1 : rot 180:sc= 0.187 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot -91:sc= 0.926 USER MOD Single : A 47 ASN : amide:sc= -0.122 X(o=-0.12,f=-0.12) USER MOD Single : A 49 THR OG1 : rot 180:sc= -1.34! USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 ASN : amide:sc= 0 X(o=0,f=-0.084) USER MOD Single : A 54 ASN :FLIP amide:sc= -2.03! C(o=-3.1!,f=-2!) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 MET CE :methyl -129:sc= -0.336 (180deg=-1.99!) USER MOD Single : A 66 THR OG1 : rot -167:sc= -0.721 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 69 ASN : amide:sc= -0.383 K(o=-0.38,f=-4!) USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 76 THR OG1 : rot 71:sc= 1.1 USER MOD Single : A 77 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 80 SER OG : rot -125:sc= 0.0117 USER MOD ----------------------------------------------------------------- ATOM 71 N HIS A 6 -6.365 -7.480 -4.764 1.00 0.00 N ATOM 72 CA HIS A 6 -6.420 -7.667 -3.285 1.00 0.00 C ATOM 73 C HIS A 6 -7.018 -6.428 -2.617 1.00 0.00 C ATOM 74 O HIS A 6 -6.812 -6.181 -1.445 1.00 0.00 O ATOM 75 CB HIS A 6 -4.965 -7.860 -2.857 1.00 0.00 C ATOM 76 CG HIS A 6 -4.455 -9.171 -3.387 1.00 0.00 C ATOM 77 ND1 HIS A 6 -3.520 -9.241 -4.409 1.00 0.00 N ATOM 78 CD2 HIS A 6 -4.739 -10.471 -3.048 1.00 0.00 C ATOM 79 CE1 HIS A 6 -3.278 -10.543 -4.647 1.00 0.00 C ATOM 80 NE2 HIS A 6 -3.994 -11.336 -3.844 1.00 0.00 N ATOM 0 HA HIS A 6 -7.045 -8.513 -2.998 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -4.353 -7.041 -3.233 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -4.889 -7.841 -1.770 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -5.435 -10.776 -2.280 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -2.589 -10.904 -5.396 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -3.994 -12.356 -3.820 1.00 0.00 H new ATOM 88 N THR A 7 -7.758 -5.643 -3.352 1.00 0.00 N ATOM 89 CA THR A 7 -8.370 -4.420 -2.757 1.00 0.00 C ATOM 90 C THR A 7 -9.709 -4.765 -2.099 1.00 0.00 C ATOM 91 O THR A 7 -10.455 -5.589 -2.589 1.00 0.00 O ATOM 92 CB THR A 7 -8.580 -3.470 -3.936 1.00 0.00 C ATOM 93 OG1 THR A 7 -8.894 -2.174 -3.447 1.00 0.00 O ATOM 94 CG2 THR A 7 -9.727 -3.981 -4.809 1.00 0.00 C ATOM 0 H THR A 7 -7.965 -5.795 -4.339 1.00 0.00 H new ATOM 0 HA THR A 7 -7.742 -3.977 -1.984 1.00 0.00 H new ATOM 0 HB THR A 7 -7.668 -3.423 -4.532 1.00 0.00 H new ATOM 0 HG1 THR A 7 -9.157 -2.235 -2.505 1.00 0.00 H new ATOM 0 HG21 THR A 7 -9.875 -3.302 -5.649 1.00 0.00 H new ATOM 0 HG22 THR A 7 -9.484 -4.975 -5.184 1.00 0.00 H new ATOM 0 HG23 THR A 7 -10.641 -4.030 -4.217 1.00 0.00 H new ATOM 102 N CYS A 8 -10.016 -4.140 -0.992 1.00 0.00 N ATOM 103 CA CYS A 8 -11.307 -4.426 -0.296 1.00 0.00 C ATOM 104 C CYS A 8 -12.397 -4.770 -1.316 1.00 0.00 C ATOM 105 O CYS A 8 -12.422 -4.243 -2.412 1.00 0.00 O ATOM 106 CB CYS A 8 -11.653 -3.133 0.444 1.00 0.00 C ATOM 107 SG CYS A 8 -11.851 -1.787 -0.751 1.00 0.00 S ATOM 0 H CYS A 8 -9.427 -3.442 -0.538 1.00 0.00 H new ATOM 0 HA CYS A 8 -11.230 -5.276 0.382 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -12.572 -3.264 1.016 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -10.866 -2.888 1.157 1.00 0.00 H new ATOM 112 N ILE A 9 -13.294 -5.651 -0.969 1.00 0.00 N ATOM 113 CA ILE A 9 -14.374 -6.031 -1.926 1.00 0.00 C ATOM 114 C ILE A 9 -15.639 -5.211 -1.660 1.00 0.00 C ATOM 115 O ILE A 9 -16.446 -4.996 -2.542 1.00 0.00 O ATOM 116 CB ILE A 9 -14.633 -7.514 -1.664 1.00 0.00 C ATOM 117 CG1 ILE A 9 -14.965 -7.722 -0.185 1.00 0.00 C ATOM 118 CG2 ILE A 9 -13.384 -8.321 -2.023 1.00 0.00 C ATOM 119 CD1 ILE A 9 -16.370 -8.313 -0.054 1.00 0.00 C ATOM 0 H ILE A 9 -13.327 -6.124 -0.066 1.00 0.00 H new ATOM 0 HA ILE A 9 -14.089 -5.842 -2.961 1.00 0.00 H new ATOM 0 HB ILE A 9 -15.471 -7.849 -2.275 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -14.234 -8.390 0.272 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -14.907 -6.773 0.348 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -13.568 -9.379 -1.836 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -13.147 -8.174 -3.077 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -12.546 -7.985 -1.412 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -16.606 -8.461 1.000 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -17.095 -7.629 -0.496 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -16.412 -9.271 -0.573 1.00 0.00 H new ATOM 131 N ASP A 10 -15.821 -4.751 -0.454 1.00 0.00 N ATOM 132 CA ASP A 10 -17.038 -3.948 -0.142 1.00 0.00 C ATOM 133 C ASP A 10 -16.879 -3.246 1.210 1.00 0.00 C ATOM 134 O ASP A 10 -17.785 -3.229 2.019 1.00 0.00 O ATOM 135 CB ASP A 10 -18.179 -4.964 -0.088 1.00 0.00 C ATOM 136 CG ASP A 10 -19.518 -4.226 -0.017 1.00 0.00 C ATOM 137 OD1 ASP A 10 -19.855 -3.559 -0.980 1.00 0.00 O ATOM 138 OD2 ASP A 10 -20.182 -4.341 1.000 1.00 0.00 O ATOM 0 H ASP A 10 -15.182 -4.895 0.328 1.00 0.00 H new ATOM 0 HA ASP A 10 -17.220 -3.169 -0.883 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -18.151 -5.605 -0.969 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -18.062 -5.612 0.781 1.00 0.00 H new ATOM 143 N THR A 11 -15.737 -2.668 1.458 1.00 0.00 N ATOM 144 CA THR A 11 -15.530 -1.967 2.758 1.00 0.00 C ATOM 145 C THR A 11 -15.670 -0.456 2.569 1.00 0.00 C ATOM 146 O THR A 11 -15.673 0.043 1.462 1.00 0.00 O ATOM 147 CB THR A 11 -14.104 -2.320 3.182 1.00 0.00 C ATOM 148 OG1 THR A 11 -14.092 -3.617 3.762 1.00 0.00 O ATOM 149 CG2 THR A 11 -13.609 -1.296 4.208 1.00 0.00 C ATOM 0 H THR A 11 -14.941 -2.650 0.821 1.00 0.00 H new ATOM 0 HA THR A 11 -16.263 -2.267 3.507 1.00 0.00 H new ATOM 0 HB THR A 11 -13.450 -2.305 2.310 1.00 0.00 H new ATOM 0 HG1 THR A 11 -13.767 -3.560 4.685 1.00 0.00 H new ATOM 0 HG21 THR A 11 -12.592 -1.547 4.511 1.00 0.00 H new ATOM 0 HG22 THR A 11 -13.620 -0.301 3.763 1.00 0.00 H new ATOM 0 HG23 THR A 11 -14.262 -1.311 5.081 1.00 0.00 H new ATOM 157 N ASN A 12 -15.773 0.279 3.641 1.00 0.00 N ATOM 158 CA ASN A 12 -15.899 1.755 3.515 1.00 0.00 C ATOM 159 C ASN A 12 -14.540 2.349 3.148 1.00 0.00 C ATOM 160 O ASN A 12 -13.619 2.358 3.942 1.00 0.00 O ATOM 161 CB ASN A 12 -16.345 2.239 4.896 1.00 0.00 C ATOM 162 CG ASN A 12 -17.862 2.426 4.905 1.00 0.00 C ATOM 163 OD1 ASN A 12 -18.575 1.750 4.192 1.00 0.00 O ATOM 164 ND2 ASN A 12 -18.392 3.325 5.690 1.00 0.00 N ATOM 0 H ASN A 12 -15.775 -0.079 4.596 1.00 0.00 H new ATOM 0 HA ASN A 12 -16.606 2.053 2.741 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -16.052 1.517 5.658 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -15.851 3.179 5.141 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -19.403 3.458 5.703 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -17.795 3.894 6.290 1.00 0.00 H new ATOM 171 N VAL A 13 -14.406 2.839 1.950 1.00 0.00 N ATOM 172 CA VAL A 13 -13.104 3.424 1.527 1.00 0.00 C ATOM 173 C VAL A 13 -13.314 4.837 0.975 1.00 0.00 C ATOM 174 O VAL A 13 -13.812 5.011 -0.119 1.00 0.00 O ATOM 175 CB VAL A 13 -12.594 2.489 0.431 1.00 0.00 C ATOM 176 CG1 VAL A 13 -11.281 3.032 -0.136 1.00 0.00 C ATOM 177 CG2 VAL A 13 -12.355 1.097 1.024 1.00 0.00 C ATOM 0 H VAL A 13 -15.142 2.860 1.244 1.00 0.00 H new ATOM 0 HA VAL A 13 -12.398 3.509 2.353 1.00 0.00 H new ATOM 0 HB VAL A 13 -13.334 2.426 -0.367 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -10.918 2.364 -0.917 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -11.448 4.024 -0.555 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -10.539 3.095 0.660 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -11.991 0.427 0.245 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -11.614 1.163 1.821 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -13.290 0.709 1.429 1.00 0.00 H new ATOM 187 N PRO A 14 -12.926 5.804 1.761 1.00 0.00 N ATOM 188 CA PRO A 14 -13.073 7.223 1.354 1.00 0.00 C ATOM 189 C PRO A 14 -12.391 7.466 0.004 1.00 0.00 C ATOM 190 O PRO A 14 -11.324 6.950 -0.265 1.00 0.00 O ATOM 191 CB PRO A 14 -12.370 8.004 2.465 1.00 0.00 C ATOM 192 CG PRO A 14 -12.308 7.069 3.633 1.00 0.00 C ATOM 193 CD PRO A 14 -12.319 5.667 3.087 1.00 0.00 C ATOM 0 HA PRO A 14 -14.114 7.521 1.230 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -11.371 8.313 2.156 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -12.921 8.910 2.717 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -11.406 7.246 4.219 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -13.157 7.229 4.298 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -11.311 5.256 3.023 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -12.897 4.996 3.723 1.00 0.00 H new ATOM 201 N ASP A 15 -12.999 8.249 -0.845 1.00 0.00 N ATOM 202 CA ASP A 15 -12.386 8.524 -2.176 1.00 0.00 C ATOM 203 C ASP A 15 -10.920 8.930 -2.008 1.00 0.00 C ATOM 204 O ASP A 15 -10.498 9.338 -0.944 1.00 0.00 O ATOM 205 CB ASP A 15 -13.200 9.683 -2.756 1.00 0.00 C ATOM 206 CG ASP A 15 -14.208 9.140 -3.771 1.00 0.00 C ATOM 207 OD1 ASP A 15 -15.236 8.640 -3.346 1.00 0.00 O ATOM 208 OD2 ASP A 15 -13.933 9.232 -4.956 1.00 0.00 O ATOM 0 H ASP A 15 -13.893 8.710 -0.675 1.00 0.00 H new ATOM 0 HA ASP A 15 -12.402 7.650 -2.827 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -13.721 10.211 -1.957 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -12.537 10.403 -3.235 1.00 0.00 H new ATOM 213 N ASN A 16 -10.141 8.823 -3.048 1.00 0.00 N ATOM 214 CA ASN A 16 -8.704 9.203 -2.944 1.00 0.00 C ATOM 215 C ASN A 16 -7.992 8.298 -1.936 1.00 0.00 C ATOM 216 O ASN A 16 -7.132 8.734 -1.196 1.00 0.00 O ATOM 217 CB ASN A 16 -8.711 10.650 -2.449 1.00 0.00 C ATOM 218 CG ASN A 16 -9.777 11.448 -3.200 1.00 0.00 C ATOM 219 OD1 ASN A 16 -10.114 11.128 -4.323 1.00 0.00 O ATOM 220 ND2 ASN A 16 -10.328 12.481 -2.623 1.00 0.00 N ATOM 0 H ASN A 16 -10.437 8.489 -3.965 1.00 0.00 H new ATOM 0 HA ASN A 16 -8.180 9.099 -3.894 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -8.911 10.677 -1.378 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -7.731 11.101 -2.602 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -11.041 13.020 -3.115 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -10.045 12.750 -1.681 1.00 0.00 H new ATOM 227 N ALA A 17 -8.342 7.041 -1.896 1.00 0.00 N ATOM 228 CA ALA A 17 -7.683 6.117 -0.930 1.00 0.00 C ATOM 229 C ALA A 17 -7.576 4.709 -1.520 1.00 0.00 C ATOM 230 O ALA A 17 -8.253 4.366 -2.468 1.00 0.00 O ATOM 231 CB ALA A 17 -8.596 6.112 0.298 1.00 0.00 C ATOM 0 H ALA A 17 -9.054 6.615 -2.489 1.00 0.00 H new ATOM 0 HA ALA A 17 -6.669 6.435 -0.688 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -8.179 5.452 1.059 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -8.674 7.123 0.698 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.587 5.757 0.014 1.00 0.00 H new ATOM 237 N ALA A 18 -6.733 3.889 -0.954 1.00 0.00 N ATOM 238 CA ALA A 18 -6.580 2.496 -1.462 1.00 0.00 C ATOM 239 C ALA A 18 -6.814 1.508 -0.317 1.00 0.00 C ATOM 240 O ALA A 18 -6.302 1.678 0.769 1.00 0.00 O ATOM 241 CB ALA A 18 -5.136 2.412 -1.960 1.00 0.00 C ATOM 0 H ALA A 18 -6.141 4.125 -0.158 1.00 0.00 H new ATOM 0 HA ALA A 18 -7.292 2.254 -2.251 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.944 1.413 -2.351 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -4.980 3.147 -2.750 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -4.454 2.616 -1.135 1.00 0.00 H new ATOM 247 N CYS A 19 -7.587 0.484 -0.544 1.00 0.00 N ATOM 248 CA CYS A 19 -7.851 -0.499 0.547 1.00 0.00 C ATOM 249 C CYS A 19 -7.175 -1.836 0.237 1.00 0.00 C ATOM 250 O CYS A 19 -7.171 -2.297 -0.887 1.00 0.00 O ATOM 251 CB CYS A 19 -9.372 -0.661 0.578 1.00 0.00 C ATOM 252 SG CYS A 19 -9.969 -1.119 -1.068 1.00 0.00 S ATOM 0 H CYS A 19 -8.046 0.284 -1.433 1.00 0.00 H new ATOM 0 HA CYS A 19 -7.457 -0.162 1.506 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -9.651 -1.426 1.303 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -9.840 0.269 0.900 1.00 0.00 H new ATOM 257 N TYR A 20 -6.600 -2.462 1.230 1.00 0.00 N ATOM 258 CA TYR A 20 -5.922 -3.770 0.992 1.00 0.00 C ATOM 259 C TYR A 20 -6.713 -4.907 1.646 1.00 0.00 C ATOM 260 O TYR A 20 -7.161 -4.798 2.770 1.00 0.00 O ATOM 261 CB TYR A 20 -4.548 -3.628 1.644 1.00 0.00 C ATOM 262 CG TYR A 20 -3.887 -4.984 1.728 1.00 0.00 C ATOM 263 CD1 TYR A 20 -3.405 -5.600 0.568 1.00 0.00 C ATOM 264 CD2 TYR A 20 -3.757 -5.623 2.967 1.00 0.00 C ATOM 265 CE1 TYR A 20 -2.792 -6.857 0.647 1.00 0.00 C ATOM 266 CE2 TYR A 20 -3.146 -6.879 3.045 1.00 0.00 C ATOM 267 CZ TYR A 20 -2.663 -7.497 1.885 1.00 0.00 C ATOM 268 OH TYR A 20 -2.059 -8.736 1.963 1.00 0.00 O ATOM 0 H TYR A 20 -6.570 -2.125 2.192 1.00 0.00 H new ATOM 0 HA TYR A 20 -5.847 -4.008 -0.069 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -3.928 -2.945 1.064 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -4.649 -3.199 2.641 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -3.505 -5.107 -0.388 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -4.128 -5.146 3.862 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -2.419 -7.333 -0.248 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -3.047 -7.372 4.001 1.00 0.00 H new ATOM 0 HH TYR A 20 -2.231 -9.129 2.844 1.00 0.00 H new ATOM 278 N ARG A 21 -6.883 -5.999 0.951 1.00 0.00 N ATOM 279 CA ARG A 21 -7.641 -7.146 1.532 1.00 0.00 C ATOM 280 C ARG A 21 -6.677 -8.273 1.912 1.00 0.00 C ATOM 281 O ARG A 21 -5.637 -8.443 1.307 1.00 0.00 O ATOM 282 CB ARG A 21 -8.590 -7.599 0.422 1.00 0.00 C ATOM 283 CG ARG A 21 -9.068 -9.025 0.706 1.00 0.00 C ATOM 284 CD ARG A 21 -9.997 -9.486 -0.420 1.00 0.00 C ATOM 285 NE ARG A 21 -9.999 -10.973 -0.330 1.00 0.00 N ATOM 286 CZ ARG A 21 -10.917 -11.665 -0.950 1.00 0.00 C ATOM 287 NH1 ARG A 21 -11.835 -11.055 -1.648 1.00 0.00 N ATOM 288 NH2 ARG A 21 -10.917 -12.967 -0.869 1.00 0.00 N ATOM 0 H ARG A 21 -6.530 -6.147 0.006 1.00 0.00 H new ATOM 0 HA ARG A 21 -8.181 -6.870 2.438 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -9.444 -6.924 0.361 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -8.083 -7.560 -0.542 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -8.214 -9.697 0.785 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -9.591 -9.061 1.661 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -11.001 -9.081 -0.294 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -9.637 -9.149 -1.392 1.00 0.00 H new ATOM 0 HE ARG A 21 -9.283 -11.451 0.216 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -11.836 -10.037 -1.710 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -12.551 -11.596 -2.132 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -10.200 -13.444 -0.322 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -11.634 -13.508 -1.353 1.00 0.00 H new ATOM 302 N TYR A 22 -7.012 -9.040 2.911 1.00 0.00 N ATOM 303 CA TYR A 22 -6.114 -10.154 3.331 1.00 0.00 C ATOM 304 C TYR A 22 -6.630 -11.490 2.793 1.00 0.00 C ATOM 305 O TYR A 22 -7.624 -11.550 2.096 1.00 0.00 O ATOM 306 CB TYR A 22 -6.153 -10.139 4.859 1.00 0.00 C ATOM 307 CG TYR A 22 -4.761 -10.348 5.404 1.00 0.00 C ATOM 308 CD1 TYR A 22 -3.672 -9.698 4.811 1.00 0.00 C ATOM 309 CD2 TYR A 22 -4.559 -11.191 6.503 1.00 0.00 C ATOM 310 CE1 TYR A 22 -2.381 -9.892 5.315 1.00 0.00 C ATOM 311 CE2 TYR A 22 -3.267 -11.384 7.009 1.00 0.00 C ATOM 312 CZ TYR A 22 -2.178 -10.736 6.414 1.00 0.00 C ATOM 313 OH TYR A 22 -0.905 -10.925 6.912 1.00 0.00 O ATOM 0 H TYR A 22 -7.869 -8.945 3.456 1.00 0.00 H new ATOM 0 HA TYR A 22 -5.101 -10.032 2.947 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -6.554 -9.189 5.213 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -6.818 -10.922 5.223 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -3.828 -9.046 3.964 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.399 -11.692 6.961 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -1.541 -9.391 4.857 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -3.111 -12.033 7.858 1.00 0.00 H new ATOM 0 HH TYR A 22 -0.940 -11.539 7.675 1.00 0.00 H new ATOM 323 N LEU A 23 -5.957 -12.562 3.110 1.00 0.00 N ATOM 324 CA LEU A 23 -6.401 -13.899 2.620 1.00 0.00 C ATOM 325 C LEU A 23 -7.642 -14.367 3.384 1.00 0.00 C ATOM 326 O LEU A 23 -8.414 -15.171 2.901 1.00 0.00 O ATOM 327 CB LEU A 23 -5.220 -14.832 2.893 1.00 0.00 C ATOM 328 CG LEU A 23 -4.501 -15.147 1.580 1.00 0.00 C ATOM 329 CD1 LEU A 23 -4.026 -13.845 0.932 1.00 0.00 C ATOM 330 CD2 LEU A 23 -3.295 -16.044 1.863 1.00 0.00 C ATOM 0 H LEU A 23 -5.117 -12.570 3.688 1.00 0.00 H new ATOM 0 HA LEU A 23 -6.673 -13.879 1.565 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -4.529 -14.365 3.595 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -5.571 -15.754 3.357 1.00 0.00 H new ATOM 0 HG LEU A 23 -5.186 -15.659 0.905 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -3.514 -14.070 -0.003 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -4.885 -13.204 0.731 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.341 -13.332 1.607 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -2.782 -16.269 0.928 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -2.610 -15.531 2.538 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -3.632 -16.972 2.325 1.00 0.00 H new ATOM 342 N ASP A 24 -7.839 -13.874 4.576 1.00 0.00 N ATOM 343 CA ASP A 24 -9.028 -14.300 5.370 1.00 0.00 C ATOM 344 C ASP A 24 -10.293 -13.607 4.852 1.00 0.00 C ATOM 345 O ASP A 24 -11.355 -13.725 5.429 1.00 0.00 O ATOM 346 CB ASP A 24 -8.725 -13.857 6.803 1.00 0.00 C ATOM 347 CG ASP A 24 -8.013 -14.990 7.546 1.00 0.00 C ATOM 348 OD1 ASP A 24 -7.560 -15.911 6.886 1.00 0.00 O ATOM 349 OD2 ASP A 24 -7.934 -14.917 8.761 1.00 0.00 O ATOM 0 H ASP A 24 -7.230 -13.196 5.034 1.00 0.00 H new ATOM 0 HA ASP A 24 -9.205 -15.373 5.301 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -8.100 -12.964 6.795 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -9.649 -13.595 7.317 1.00 0.00 H new ATOM 354 N GLY A 25 -10.190 -12.891 3.765 1.00 0.00 N ATOM 355 CA GLY A 25 -11.390 -12.201 3.213 1.00 0.00 C ATOM 356 C GLY A 25 -11.590 -10.863 3.926 1.00 0.00 C ATOM 357 O GLY A 25 -12.552 -10.160 3.690 1.00 0.00 O ATOM 0 H GLY A 25 -9.328 -12.754 3.237 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -11.267 -12.038 2.142 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -12.273 -12.828 3.341 1.00 0.00 H new ATOM 361 N THR A 26 -10.688 -10.501 4.797 1.00 0.00 N ATOM 362 CA THR A 26 -10.832 -9.205 5.521 1.00 0.00 C ATOM 363 C THR A 26 -10.654 -8.036 4.548 1.00 0.00 C ATOM 364 O THR A 26 -10.489 -8.227 3.360 1.00 0.00 O ATOM 365 CB THR A 26 -9.719 -9.206 6.572 1.00 0.00 C ATOM 366 OG1 THR A 26 -8.478 -8.910 5.944 1.00 0.00 O ATOM 367 CG2 THR A 26 -9.641 -10.581 7.237 1.00 0.00 C ATOM 0 H THR A 26 -9.859 -11.045 5.039 1.00 0.00 H new ATOM 0 HA THR A 26 -11.816 -9.094 5.976 1.00 0.00 H new ATOM 0 HB THR A 26 -9.934 -8.452 7.329 1.00 0.00 H new ATOM 0 HG1 THR A 26 -7.848 -8.566 6.611 1.00 0.00 H new ATOM 0 HG21 THR A 26 -8.848 -10.579 7.985 1.00 0.00 H new ATOM 0 HG22 THR A 26 -10.593 -10.807 7.718 1.00 0.00 H new ATOM 0 HG23 THR A 26 -9.427 -11.338 6.483 1.00 0.00 H new ATOM 375 N GLU A 27 -10.683 -6.830 5.042 1.00 0.00 N ATOM 376 CA GLU A 27 -10.514 -5.653 4.141 1.00 0.00 C ATOM 377 C GLU A 27 -9.822 -4.510 4.888 1.00 0.00 C ATOM 378 O GLU A 27 -10.172 -4.185 6.006 1.00 0.00 O ATOM 379 CB GLU A 27 -11.936 -5.251 3.743 1.00 0.00 C ATOM 380 CG GLU A 27 -12.383 -6.082 2.540 1.00 0.00 C ATOM 381 CD GLU A 27 -13.192 -7.287 3.022 1.00 0.00 C ATOM 382 OE1 GLU A 27 -13.858 -7.159 4.036 1.00 0.00 O ATOM 383 OE2 GLU A 27 -13.134 -8.316 2.369 1.00 0.00 O ATOM 0 H GLU A 27 -10.816 -6.607 6.028 1.00 0.00 H new ATOM 0 HA GLU A 27 -9.897 -5.883 3.272 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -12.617 -5.407 4.580 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -11.970 -4.189 3.498 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -12.986 -5.472 1.867 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -11.514 -6.417 1.974 1.00 0.00 H new ATOM 390 N GLU A 28 -8.843 -3.898 4.281 1.00 0.00 N ATOM 391 CA GLU A 28 -8.131 -2.778 4.959 1.00 0.00 C ATOM 392 C GLU A 28 -8.198 -1.512 4.102 1.00 0.00 C ATOM 393 O GLU A 28 -7.976 -1.545 2.909 1.00 0.00 O ATOM 394 CB GLU A 28 -6.685 -3.255 5.098 1.00 0.00 C ATOM 395 CG GLU A 28 -5.860 -2.189 5.821 1.00 0.00 C ATOM 396 CD GLU A 28 -5.662 -2.600 7.282 1.00 0.00 C ATOM 397 OE1 GLU A 28 -6.480 -3.357 7.780 1.00 0.00 O ATOM 398 OE2 GLU A 28 -4.697 -2.151 7.877 1.00 0.00 O ATOM 0 H GLU A 28 -8.505 -4.125 3.346 1.00 0.00 H new ATOM 0 HA GLU A 28 -8.574 -2.531 5.924 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -6.653 -4.193 5.653 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -6.260 -3.452 4.114 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -4.893 -2.068 5.332 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -6.366 -1.225 5.769 1.00 0.00 H new ATOM 405 N TRP A 29 -8.517 -0.397 4.697 1.00 0.00 N ATOM 406 CA TRP A 29 -8.611 0.870 3.911 1.00 0.00 C ATOM 407 C TRP A 29 -7.396 1.785 4.119 1.00 0.00 C ATOM 408 O TRP A 29 -7.095 2.216 5.212 1.00 0.00 O ATOM 409 CB TRP A 29 -9.875 1.564 4.415 1.00 0.00 C ATOM 410 CG TRP A 29 -9.875 1.704 5.918 1.00 0.00 C ATOM 411 CD1 TRP A 29 -10.899 2.252 6.611 1.00 0.00 C ATOM 412 CD2 TRP A 29 -8.866 1.325 6.922 1.00 0.00 C ATOM 413 NE1 TRP A 29 -10.598 2.237 7.957 1.00 0.00 N ATOM 414 CE2 TRP A 29 -9.361 1.680 8.202 1.00 0.00 C ATOM 415 CE3 TRP A 29 -7.588 0.717 6.862 1.00 0.00 C ATOM 416 CZ2 TRP A 29 -8.628 1.446 9.368 1.00 0.00 C ATOM 417 CZ3 TRP A 29 -6.852 0.482 8.034 1.00 0.00 C ATOM 418 CH2 TRP A 29 -7.371 0.846 9.283 1.00 0.00 C ATOM 0 H TRP A 29 -8.717 -0.306 5.693 1.00 0.00 H new ATOM 0 HA TRP A 29 -8.640 0.652 2.843 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -9.955 2.550 3.958 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -10.751 0.996 4.103 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -11.809 2.640 6.178 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -11.217 2.595 8.684 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -7.176 0.432 5.905 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -9.032 1.728 10.329 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -5.879 0.017 7.972 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -6.798 0.662 10.180 1.00 0.00 H new ATOM 429 N ARG A 30 -6.716 2.117 3.057 1.00 0.00 N ATOM 430 CA ARG A 30 -5.542 3.026 3.173 1.00 0.00 C ATOM 431 C ARG A 30 -5.794 4.290 2.348 1.00 0.00 C ATOM 432 O ARG A 30 -6.549 4.275 1.397 1.00 0.00 O ATOM 433 CB ARG A 30 -4.365 2.234 2.603 1.00 0.00 C ATOM 434 CG ARG A 30 -3.421 1.832 3.739 1.00 0.00 C ATOM 435 CD ARG A 30 -2.693 0.538 3.367 1.00 0.00 C ATOM 436 NE ARG A 30 -2.951 -0.389 4.503 1.00 0.00 N ATOM 437 CZ ARG A 30 -2.363 -0.196 5.652 1.00 0.00 C ATOM 438 NH1 ARG A 30 -1.548 0.812 5.809 1.00 0.00 N ATOM 439 NH2 ARG A 30 -2.590 -1.012 6.645 1.00 0.00 N ATOM 0 H ARG A 30 -6.924 1.797 2.111 1.00 0.00 H new ATOM 0 HA ARG A 30 -5.352 3.340 4.199 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -4.727 1.346 2.086 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -3.831 2.835 1.868 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -2.699 2.627 3.924 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -3.984 1.692 4.661 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -3.070 0.128 2.430 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -1.625 0.710 3.233 1.00 0.00 H new ATOM 0 HE ARG A 30 -3.588 -1.176 4.383 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -1.370 1.450 5.033 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -1.089 0.962 6.708 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -3.226 -1.800 6.523 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -2.131 -0.862 7.543 1.00 0.00 H new ATOM 453 N CYS A 31 -5.179 5.384 2.699 1.00 0.00 N ATOM 454 CA CYS A 31 -5.405 6.637 1.923 1.00 0.00 C ATOM 455 C CYS A 31 -4.125 7.061 1.201 1.00 0.00 C ATOM 456 O CYS A 31 -3.042 6.999 1.747 1.00 0.00 O ATOM 457 CB CYS A 31 -5.811 7.684 2.958 1.00 0.00 C ATOM 458 SG CYS A 31 -6.937 8.873 2.189 1.00 0.00 S ATOM 0 H CYS A 31 -4.533 5.466 3.484 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.168 6.508 1.156 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -6.295 7.204 3.808 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -4.928 8.196 3.341 1.00 0.00 H new ATOM 463 N LEU A 32 -4.247 7.497 -0.023 1.00 0.00 N ATOM 464 CA LEU A 32 -3.042 7.932 -0.784 1.00 0.00 C ATOM 465 C LEU A 32 -2.207 8.896 0.061 1.00 0.00 C ATOM 466 O LEU A 32 -2.730 9.793 0.693 1.00 0.00 O ATOM 467 CB LEU A 32 -3.595 8.646 -2.018 1.00 0.00 C ATOM 468 CG LEU A 32 -4.404 7.658 -2.861 1.00 0.00 C ATOM 469 CD1 LEU A 32 -4.872 8.344 -4.145 1.00 0.00 C ATOM 470 CD2 LEU A 32 -3.525 6.456 -3.218 1.00 0.00 C ATOM 0 H LEU A 32 -5.130 7.571 -0.529 1.00 0.00 H new ATOM 0 HA LEU A 32 -2.394 7.097 -1.050 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -4.225 9.483 -1.715 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -2.778 9.060 -2.608 1.00 0.00 H new ATOM 0 HG LEU A 32 -5.271 7.321 -2.293 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -5.448 7.639 -4.745 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -5.496 9.201 -3.893 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -4.006 8.681 -4.714 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -4.099 5.751 -3.819 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -2.659 6.795 -3.786 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -3.190 5.966 -2.304 1.00 0.00 H new ATOM 482 N LEU A 33 -0.914 8.720 0.080 1.00 0.00 N ATOM 483 CA LEU A 33 -0.055 9.633 0.886 1.00 0.00 C ATOM 484 C LEU A 33 -0.521 11.078 0.707 1.00 0.00 C ATOM 485 O LEU A 33 -0.855 11.754 1.659 1.00 0.00 O ATOM 486 CB LEU A 33 1.356 9.447 0.334 1.00 0.00 C ATOM 487 CG LEU A 33 2.096 8.404 1.172 1.00 0.00 C ATOM 488 CD1 LEU A 33 2.048 8.804 2.649 1.00 0.00 C ATOM 489 CD2 LEU A 33 1.426 7.041 0.992 1.00 0.00 C ATOM 0 H LEU A 33 -0.417 7.987 -0.425 1.00 0.00 H new ATOM 0 HA LEU A 33 -0.100 9.413 1.953 1.00 0.00 H new ATOM 0 HB2 LEU A 33 1.312 9.128 -0.707 1.00 0.00 H new ATOM 0 HB3 LEU A 33 1.894 10.395 0.355 1.00 0.00 H new ATOM 0 HG LEU A 33 3.135 8.347 0.846 1.00 0.00 H new ATOM 0 HD11 LEU A 33 2.576 8.059 3.245 1.00 0.00 H new ATOM 0 HD12 LEU A 33 2.524 9.776 2.778 1.00 0.00 H new ATOM 0 HD13 LEU A 33 1.010 8.862 2.977 1.00 0.00 H new ATOM 0 HD21 LEU A 33 1.952 6.295 1.589 1.00 0.00 H new ATOM 0 HD22 LEU A 33 0.388 7.100 1.318 1.00 0.00 H new ATOM 0 HD23 LEU A 33 1.460 6.755 -0.059 1.00 0.00 H new ATOM 501 N THR A 34 -0.555 11.556 -0.507 1.00 0.00 N ATOM 502 CA THR A 34 -1.012 12.954 -0.739 1.00 0.00 C ATOM 503 C THR A 34 -2.266 13.222 0.095 1.00 0.00 C ATOM 504 O THR A 34 -2.554 14.343 0.465 1.00 0.00 O ATOM 505 CB THR A 34 -1.332 13.031 -2.233 1.00 0.00 C ATOM 506 OG1 THR A 34 -1.006 11.793 -2.851 1.00 0.00 O ATOM 507 CG2 THR A 34 -0.516 14.154 -2.874 1.00 0.00 C ATOM 0 H THR A 34 -0.287 11.040 -1.345 1.00 0.00 H new ATOM 0 HA THR A 34 -0.264 13.693 -0.453 1.00 0.00 H new ATOM 0 HB THR A 34 -2.394 13.235 -2.367 1.00 0.00 H new ATOM 0 HG1 THR A 34 -1.212 11.841 -3.808 1.00 0.00 H new ATOM 0 HG21 THR A 34 -0.745 14.208 -3.938 1.00 0.00 H new ATOM 0 HG22 THR A 34 -0.768 15.103 -2.400 1.00 0.00 H new ATOM 0 HG23 THR A 34 0.547 13.953 -2.741 1.00 0.00 H new ATOM 515 N PHE A 35 -3.008 12.192 0.399 1.00 0.00 N ATOM 516 CA PHE A 35 -4.242 12.369 1.216 1.00 0.00 C ATOM 517 C PHE A 35 -4.005 11.848 2.635 1.00 0.00 C ATOM 518 O PHE A 35 -3.396 10.814 2.831 1.00 0.00 O ATOM 519 CB PHE A 35 -5.308 11.531 0.511 1.00 0.00 C ATOM 520 CG PHE A 35 -6.543 12.369 0.285 1.00 0.00 C ATOM 521 CD1 PHE A 35 -6.450 13.572 -0.426 1.00 0.00 C ATOM 522 CD2 PHE A 35 -7.779 11.947 0.789 1.00 0.00 C ATOM 523 CE1 PHE A 35 -7.594 14.351 -0.634 1.00 0.00 C ATOM 524 CE2 PHE A 35 -8.923 12.725 0.580 1.00 0.00 C ATOM 525 CZ PHE A 35 -8.830 13.928 -0.132 1.00 0.00 C ATOM 0 H PHE A 35 -2.812 11.232 0.115 1.00 0.00 H new ATOM 0 HA PHE A 35 -4.538 13.415 1.301 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -4.926 11.164 -0.442 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -5.555 10.657 1.113 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -5.496 13.898 -0.814 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -7.850 11.020 1.339 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -7.523 15.279 -1.182 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -9.877 12.398 0.967 1.00 0.00 H new ATOM 0 HZ PHE A 35 -9.713 14.529 -0.294 1.00 0.00 H new ATOM 535 N LYS A 36 -4.479 12.549 3.625 1.00 0.00 N ATOM 536 CA LYS A 36 -4.279 12.085 5.027 1.00 0.00 C ATOM 537 C LYS A 36 -5.632 11.805 5.682 1.00 0.00 C ATOM 538 O LYS A 36 -6.518 12.636 5.674 1.00 0.00 O ATOM 539 CB LYS A 36 -3.569 13.242 5.732 1.00 0.00 C ATOM 540 CG LYS A 36 -4.530 14.426 5.861 1.00 0.00 C ATOM 541 CD LYS A 36 -3.743 15.683 6.239 1.00 0.00 C ATOM 542 CE LYS A 36 -3.950 15.988 7.723 1.00 0.00 C ATOM 543 NZ LYS A 36 -3.138 17.210 7.981 1.00 0.00 N ATOM 0 H LYS A 36 -4.996 13.423 3.526 1.00 0.00 H new ATOM 0 HA LYS A 36 -3.701 11.163 5.081 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -3.228 12.927 6.718 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -2.684 13.538 5.168 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -5.058 14.584 4.921 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -5.285 14.215 6.619 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -2.683 15.537 6.031 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -4.073 16.527 5.634 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -5.003 16.159 7.948 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -3.621 15.157 8.347 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -3.229 17.482 8.981 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -2.140 17.015 7.764 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -3.478 17.986 7.378 1.00 0.00 H new ATOM 557 N GLU A 37 -5.800 10.641 6.247 1.00 0.00 N ATOM 558 CA GLU A 37 -7.101 10.316 6.897 1.00 0.00 C ATOM 559 C GLU A 37 -7.008 10.525 8.408 1.00 0.00 C ATOM 560 O GLU A 37 -6.246 9.871 9.091 1.00 0.00 O ATOM 561 CB GLU A 37 -7.350 8.843 6.569 1.00 0.00 C ATOM 562 CG GLU A 37 -8.652 8.708 5.777 1.00 0.00 C ATOM 563 CD GLU A 37 -9.373 7.424 6.192 1.00 0.00 C ATOM 564 OE1 GLU A 37 -9.106 6.397 5.590 1.00 0.00 O ATOM 565 OE2 GLU A 37 -10.178 7.490 7.106 1.00 0.00 O ATOM 0 H GLU A 37 -5.096 9.904 6.287 1.00 0.00 H new ATOM 0 HA GLU A 37 -7.910 10.954 6.542 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -6.517 8.443 5.991 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -7.409 8.260 7.488 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -9.292 9.572 5.959 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -8.439 8.689 4.708 1.00 0.00 H new ATOM 572 N GLU A 38 -7.784 11.432 8.936 1.00 0.00 N ATOM 573 CA GLU A 38 -7.744 11.685 10.405 1.00 0.00 C ATOM 574 C GLU A 38 -9.162 11.677 10.982 1.00 0.00 C ATOM 575 O GLU A 38 -9.891 12.642 10.874 1.00 0.00 O ATOM 576 CB GLU A 38 -7.111 13.068 10.552 1.00 0.00 C ATOM 577 CG GLU A 38 -5.862 12.969 11.430 1.00 0.00 C ATOM 578 CD GLU A 38 -4.727 13.774 10.796 1.00 0.00 C ATOM 579 OE1 GLU A 38 -5.005 14.838 10.268 1.00 0.00 O ATOM 580 OE2 GLU A 38 -3.599 13.314 10.848 1.00 0.00 O ATOM 0 H GLU A 38 -8.444 12.009 8.414 1.00 0.00 H new ATOM 0 HA GLU A 38 -7.180 10.921 10.941 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -6.848 13.465 9.571 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -7.826 13.761 10.995 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -6.076 13.348 12.429 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -5.564 11.926 11.541 1.00 0.00 H new ATOM 587 N GLY A 39 -9.558 10.594 11.597 1.00 0.00 N ATOM 588 CA GLY A 39 -10.927 10.527 12.181 1.00 0.00 C ATOM 589 C GLY A 39 -11.853 9.776 11.225 1.00 0.00 C ATOM 590 O GLY A 39 -13.058 9.913 11.274 1.00 0.00 O ATOM 0 H GLY A 39 -8.992 9.754 11.719 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -10.898 10.023 13.147 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -11.308 11.533 12.358 1.00 0.00 H new ATOM 594 N GLY A 40 -11.296 8.983 10.351 1.00 0.00 N ATOM 595 CA GLY A 40 -12.142 8.224 9.389 1.00 0.00 C ATOM 596 C GLY A 40 -12.322 9.050 8.114 1.00 0.00 C ATOM 597 O GLY A 40 -12.828 8.574 7.118 1.00 0.00 O ATOM 0 H GLY A 40 -10.292 8.828 10.262 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -11.676 7.267 9.154 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -13.112 8.005 9.834 1.00 0.00 H new ATOM 601 N LYS A 41 -11.904 10.286 8.140 1.00 0.00 N ATOM 602 CA LYS A 41 -12.040 11.148 6.931 1.00 0.00 C ATOM 603 C LYS A 41 -10.652 11.490 6.385 1.00 0.00 C ATOM 604 O LYS A 41 -9.714 11.682 7.134 1.00 0.00 O ATOM 605 CB LYS A 41 -12.754 12.409 7.421 1.00 0.00 C ATOM 606 CG LYS A 41 -12.793 13.443 6.294 1.00 0.00 C ATOM 607 CD LYS A 41 -13.552 14.685 6.766 1.00 0.00 C ATOM 608 CE LYS A 41 -12.829 15.942 6.277 1.00 0.00 C ATOM 609 NZ LYS A 41 -12.660 16.784 7.493 1.00 0.00 N ATOM 0 H LYS A 41 -11.474 10.737 8.947 1.00 0.00 H new ATOM 0 HA LYS A 41 -12.592 10.660 6.127 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -13.767 12.165 7.741 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -12.236 12.819 8.288 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -11.779 13.714 5.999 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -13.278 13.020 5.415 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -14.573 14.668 6.384 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -13.619 14.691 7.854 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -11.866 15.695 5.830 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -13.410 16.461 5.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -12.171 17.666 7.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -13.594 17.008 7.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -12.097 16.267 8.198 1.00 0.00 H new ATOM 623 N CYS A 42 -10.507 11.559 5.091 1.00 0.00 N ATOM 624 CA CYS A 42 -9.172 11.879 4.515 1.00 0.00 C ATOM 625 C CYS A 42 -9.195 13.232 3.804 1.00 0.00 C ATOM 626 O CYS A 42 -10.157 13.592 3.156 1.00 0.00 O ATOM 627 CB CYS A 42 -8.890 10.754 3.522 1.00 0.00 C ATOM 628 SG CYS A 42 -7.126 10.347 3.558 1.00 0.00 S ATOM 0 H CYS A 42 -11.252 11.408 4.410 1.00 0.00 H new ATOM 0 HA CYS A 42 -8.404 11.949 5.285 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -9.482 9.875 3.774 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -9.184 11.059 2.518 1.00 0.00 H new ATOM 633 N VAL A 43 -8.132 13.979 3.921 1.00 0.00 N ATOM 634 CA VAL A 43 -8.074 15.311 3.255 1.00 0.00 C ATOM 635 C VAL A 43 -6.753 15.461 2.498 1.00 0.00 C ATOM 636 O VAL A 43 -5.826 14.704 2.711 1.00 0.00 O ATOM 637 CB VAL A 43 -8.146 16.325 4.396 1.00 0.00 C ATOM 638 CG1 VAL A 43 -9.302 15.964 5.329 1.00 0.00 C ATOM 639 CG2 VAL A 43 -6.830 16.299 5.180 1.00 0.00 C ATOM 0 H VAL A 43 -7.299 13.724 4.451 1.00 0.00 H new ATOM 0 HA VAL A 43 -8.878 15.448 2.532 1.00 0.00 H new ATOM 0 HB VAL A 43 -8.309 17.322 3.988 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -9.353 16.688 6.143 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -10.238 15.979 4.771 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -9.141 14.967 5.740 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -6.878 17.021 5.995 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -6.669 15.301 5.588 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -6.005 16.556 4.515 1.00 0.00 H new ATOM 649 N PRO A 44 -6.712 16.441 1.637 1.00 0.00 N ATOM 650 CA PRO A 44 -5.487 16.697 0.844 1.00 0.00 C ATOM 651 C PRO A 44 -4.309 16.978 1.781 1.00 0.00 C ATOM 652 O PRO A 44 -4.445 17.668 2.772 1.00 0.00 O ATOM 653 CB PRO A 44 -5.829 17.938 0.016 1.00 0.00 C ATOM 654 CG PRO A 44 -7.322 18.059 0.066 1.00 0.00 C ATOM 655 CD PRO A 44 -7.785 17.385 1.328 1.00 0.00 C ATOM 0 HA PRO A 44 -5.198 15.851 0.220 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -5.350 18.827 0.426 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -5.479 17.833 -1.011 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -7.623 19.107 0.058 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -7.775 17.590 -0.808 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -7.929 18.104 2.135 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -8.737 16.874 1.182 1.00 0.00 H new ATOM 663 N ALA A 45 -3.156 16.450 1.479 1.00 0.00 N ATOM 664 CA ALA A 45 -1.977 16.691 2.359 1.00 0.00 C ATOM 665 C ALA A 45 -0.993 17.646 1.674 1.00 0.00 C ATOM 666 O ALA A 45 -0.741 18.735 2.149 1.00 0.00 O ATOM 667 CB ALA A 45 -1.341 15.315 2.556 1.00 0.00 C ATOM 0 H ALA A 45 -2.978 15.864 0.664 1.00 0.00 H new ATOM 0 HA ALA A 45 -2.256 17.149 3.308 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -0.463 15.408 3.195 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -2.062 14.645 3.025 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -1.044 14.910 1.589 1.00 0.00 H new ATOM 673 N SER A 46 -0.441 17.241 0.558 1.00 0.00 N ATOM 674 CA SER A 46 0.526 18.118 -0.173 1.00 0.00 C ATOM 675 C SER A 46 1.899 18.109 0.511 1.00 0.00 C ATOM 676 O SER A 46 2.924 18.079 -0.141 1.00 0.00 O ATOM 677 CB SER A 46 -0.085 19.518 -0.131 1.00 0.00 C ATOM 678 OG SER A 46 0.577 20.290 0.864 1.00 0.00 O ATOM 0 H SER A 46 -0.619 16.337 0.120 1.00 0.00 H new ATOM 0 HA SER A 46 0.686 17.774 -1.195 1.00 0.00 H new ATOM 0 HB2 SER A 46 0.011 19.999 -1.105 1.00 0.00 H new ATOM 0 HB3 SER A 46 -1.151 19.456 0.090 1.00 0.00 H new ATOM 0 HG SER A 46 0.105 20.196 1.718 1.00 0.00 H new ATOM 684 N ASN A 47 1.934 18.139 1.816 1.00 0.00 N ATOM 685 CA ASN A 47 3.245 18.138 2.528 1.00 0.00 C ATOM 686 C ASN A 47 3.854 16.732 2.535 1.00 0.00 C ATOM 687 O ASN A 47 4.856 16.484 3.176 1.00 0.00 O ATOM 688 CB ASN A 47 2.921 18.587 3.953 1.00 0.00 C ATOM 689 CG ASN A 47 2.025 19.827 3.905 1.00 0.00 C ATOM 690 OD1 ASN A 47 0.914 19.807 4.397 1.00 0.00 O ATOM 691 ND2 ASN A 47 2.466 20.913 3.331 1.00 0.00 N ATOM 0 H ASN A 47 1.112 18.164 2.420 1.00 0.00 H new ATOM 0 HA ASN A 47 3.972 18.792 2.046 1.00 0.00 H new ATOM 0 HB2 ASN A 47 2.420 17.784 4.494 1.00 0.00 H new ATOM 0 HB3 ASN A 47 3.841 18.810 4.494 1.00 0.00 H new ATOM 0 HD21 ASN A 47 1.878 21.746 3.295 1.00 0.00 H new ATOM 0 HD22 ASN A 47 3.399 20.929 2.918 1.00 0.00 H new ATOM 698 N VAL A 48 3.257 15.808 1.834 1.00 0.00 N ATOM 699 CA VAL A 48 3.804 14.421 1.808 1.00 0.00 C ATOM 700 C VAL A 48 5.038 14.346 0.901 1.00 0.00 C ATOM 701 O VAL A 48 5.049 14.879 -0.192 1.00 0.00 O ATOM 702 CB VAL A 48 2.673 13.560 1.249 1.00 0.00 C ATOM 703 CG1 VAL A 48 2.541 13.804 -0.256 1.00 0.00 C ATOM 704 CG2 VAL A 48 2.987 12.084 1.500 1.00 0.00 C ATOM 0 H VAL A 48 2.414 15.953 1.278 1.00 0.00 H new ATOM 0 HA VAL A 48 4.122 14.087 2.796 1.00 0.00 H new ATOM 0 HB VAL A 48 1.737 13.823 1.743 1.00 0.00 H new ATOM 0 HG11 VAL A 48 1.734 13.189 -0.655 1.00 0.00 H new ATOM 0 HG12 VAL A 48 2.319 14.856 -0.436 1.00 0.00 H new ATOM 0 HG13 VAL A 48 3.476 13.541 -0.751 1.00 0.00 H new ATOM 0 HG21 VAL A 48 2.181 11.468 1.102 1.00 0.00 H new ATOM 0 HG22 VAL A 48 3.922 11.822 1.006 1.00 0.00 H new ATOM 0 HG23 VAL A 48 3.082 11.909 2.572 1.00 0.00 H new ATOM 714 N THR A 49 6.074 13.685 1.346 1.00 0.00 N ATOM 715 CA THR A 49 7.309 13.570 0.513 1.00 0.00 C ATOM 716 C THR A 49 8.409 12.859 1.305 1.00 0.00 C ATOM 717 O THR A 49 8.284 12.637 2.493 1.00 0.00 O ATOM 718 CB THR A 49 7.719 15.011 0.202 1.00 0.00 C ATOM 719 OG1 THR A 49 7.054 15.897 1.093 1.00 0.00 O ATOM 720 CG2 THR A 49 7.338 15.352 -1.239 1.00 0.00 C ATOM 0 H THR A 49 6.119 13.219 2.252 1.00 0.00 H new ATOM 0 HA THR A 49 7.142 12.992 -0.396 1.00 0.00 H new ATOM 0 HB THR A 49 8.797 15.116 0.325 1.00 0.00 H new ATOM 0 HG1 THR A 49 7.318 16.820 0.894 1.00 0.00 H new ATOM 0 HG21 THR A 49 7.630 16.379 -1.459 1.00 0.00 H new ATOM 0 HG22 THR A 49 7.851 14.674 -1.921 1.00 0.00 H new ATOM 0 HG23 THR A 49 6.260 15.247 -1.365 1.00 0.00 H new ATOM 728 N CYS A 50 9.485 12.501 0.658 1.00 0.00 N ATOM 729 CA CYS A 50 10.590 11.806 1.382 1.00 0.00 C ATOM 730 C CYS A 50 10.811 12.457 2.749 1.00 0.00 C ATOM 731 O CYS A 50 10.864 11.789 3.763 1.00 0.00 O ATOM 732 CB CYS A 50 11.824 11.983 0.498 1.00 0.00 C ATOM 733 SG CYS A 50 12.215 10.414 -0.318 1.00 0.00 S ATOM 0 H CYS A 50 9.647 12.658 -0.337 1.00 0.00 H new ATOM 0 HA CYS A 50 10.369 10.754 1.560 1.00 0.00 H new ATOM 0 HB2 CYS A 50 11.642 12.757 -0.248 1.00 0.00 H new ATOM 0 HB3 CYS A 50 12.671 12.313 1.100 1.00 0.00 H new ATOM 738 N LYS A 51 10.933 13.755 2.786 1.00 0.00 N ATOM 739 CA LYS A 51 11.141 14.444 4.091 1.00 0.00 C ATOM 740 C LYS A 51 10.092 13.965 5.097 1.00 0.00 C ATOM 741 O LYS A 51 10.376 13.768 6.261 1.00 0.00 O ATOM 742 CB LYS A 51 10.959 15.931 3.790 1.00 0.00 C ATOM 743 CG LYS A 51 12.161 16.442 2.993 1.00 0.00 C ATOM 744 CD LYS A 51 12.728 17.694 3.667 1.00 0.00 C ATOM 745 CE LYS A 51 14.256 17.620 3.680 1.00 0.00 C ATOM 746 NZ LYS A 51 14.684 18.297 2.424 1.00 0.00 N ATOM 0 H LYS A 51 10.898 14.367 1.971 1.00 0.00 H new ATOM 0 HA LYS A 51 12.121 14.239 4.522 1.00 0.00 H new ATOM 0 HB2 LYS A 51 10.041 16.089 3.224 1.00 0.00 H new ATOM 0 HB3 LYS A 51 10.861 16.492 4.720 1.00 0.00 H new ATOM 0 HG2 LYS A 51 12.927 15.669 2.935 1.00 0.00 H new ATOM 0 HG3 LYS A 51 11.861 16.671 1.970 1.00 0.00 H new ATOM 0 HD2 LYS A 51 12.401 18.587 3.133 1.00 0.00 H new ATOM 0 HD3 LYS A 51 12.349 17.775 4.686 1.00 0.00 H new ATOM 0 HE2 LYS A 51 14.668 18.118 4.557 1.00 0.00 H new ATOM 0 HE3 LYS A 51 14.601 16.586 3.709 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 15.722 18.287 2.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 14.282 17.797 1.606 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 14.347 19.281 2.428 1.00 0.00 H new ATOM 760 N ASP A 52 8.882 13.769 4.649 1.00 0.00 N ATOM 761 CA ASP A 52 7.813 13.293 5.570 1.00 0.00 C ATOM 762 C ASP A 52 7.835 11.765 5.645 1.00 0.00 C ATOM 763 O ASP A 52 8.838 11.138 5.366 1.00 0.00 O ATOM 764 CB ASP A 52 6.505 13.778 4.940 1.00 0.00 C ATOM 765 CG ASP A 52 5.447 13.955 6.031 1.00 0.00 C ATOM 766 OD1 ASP A 52 5.069 12.960 6.629 1.00 0.00 O ATOM 767 OD2 ASP A 52 5.032 15.081 6.249 1.00 0.00 O ATOM 0 H ASP A 52 8.588 13.918 3.684 1.00 0.00 H new ATOM 0 HA ASP A 52 7.940 13.668 6.586 1.00 0.00 H new ATOM 0 HB2 ASP A 52 6.668 14.722 4.420 1.00 0.00 H new ATOM 0 HB3 ASP A 52 6.159 13.060 4.196 1.00 0.00 H new ATOM 772 N ASN A 53 6.739 11.160 6.004 1.00 0.00 N ATOM 773 CA ASN A 53 6.704 9.680 6.078 1.00 0.00 C ATOM 774 C ASN A 53 6.233 9.119 4.741 1.00 0.00 C ATOM 775 O ASN A 53 5.088 9.259 4.359 1.00 0.00 O ATOM 776 CB ASN A 53 5.698 9.359 7.184 1.00 0.00 C ATOM 777 CG ASN A 53 6.133 10.037 8.484 1.00 0.00 C ATOM 778 OD1 ASN A 53 7.280 9.949 8.874 1.00 0.00 O ATOM 779 ND2 ASN A 53 5.259 10.715 9.177 1.00 0.00 N ATOM 0 H ASN A 53 5.867 11.629 6.249 1.00 0.00 H new ATOM 0 HA ASN A 53 7.681 9.244 6.289 1.00 0.00 H new ATOM 0 HB2 ASN A 53 4.704 9.703 6.897 1.00 0.00 H new ATOM 0 HB3 ASN A 53 5.632 8.281 7.328 1.00 0.00 H new ATOM 0 HD21 ASN A 53 5.539 11.171 10.045 1.00 0.00 H new ATOM 0 HD22 ASN A 53 4.296 10.789 8.850 1.00 0.00 H new ATOM 786 N ASN A 54 7.113 8.481 4.039 1.00 0.00 N ATOM 787 CA ASN A 54 6.748 7.888 2.717 1.00 0.00 C ATOM 788 C ASN A 54 5.827 8.836 1.935 1.00 0.00 C ATOM 789 O ASN A 54 4.639 8.907 2.183 1.00 0.00 O ATOM 790 CB ASN A 54 6.018 6.588 3.063 1.00 0.00 C ATOM 791 CG ASN A 54 7.024 5.548 3.566 1.00 0.00 C ATOM 792 OD1 ASN A 54 8.097 5.296 2.866 1.00 0.00 O flip ATOM 793 ND2 ASN A 54 6.830 4.957 4.610 1.00 0.00 N flip ATOM 0 H ASN A 54 8.083 8.339 4.320 1.00 0.00 H new ATOM 0 HA ASN A 54 7.620 7.715 2.087 1.00 0.00 H new ATOM 0 HB2 ASN A 54 5.263 6.776 3.826 1.00 0.00 H new ATOM 0 HB3 ASN A 54 5.496 6.208 2.185 1.00 0.00 H new ATOM 0 HD21 ASN A 54 5.993 5.152 5.159 1.00 0.00 H new ATOM 0 HD22 ASN A 54 7.505 4.266 4.938 1.00 0.00 H new ATOM 800 N GLY A 55 6.362 9.554 0.983 1.00 0.00 N ATOM 801 CA GLY A 55 5.511 10.488 0.179 1.00 0.00 C ATOM 802 C GLY A 55 4.441 9.677 -0.551 1.00 0.00 C ATOM 803 O GLY A 55 3.435 10.195 -0.993 1.00 0.00 O ATOM 0 H GLY A 55 7.349 9.536 0.726 1.00 0.00 H new ATOM 0 HA2 GLY A 55 5.045 11.228 0.830 1.00 0.00 H new ATOM 0 HA3 GLY A 55 6.124 11.035 -0.537 1.00 0.00 H new ATOM 807 N GLY A 56 4.664 8.401 -0.670 1.00 0.00 N ATOM 808 CA GLY A 56 3.693 7.506 -1.359 1.00 0.00 C ATOM 809 C GLY A 56 4.244 6.085 -1.284 1.00 0.00 C ATOM 810 O GLY A 56 4.047 5.273 -2.166 1.00 0.00 O ATOM 0 H GLY A 56 5.495 7.930 -0.312 1.00 0.00 H new ATOM 0 HA2 GLY A 56 2.714 7.563 -0.882 1.00 0.00 H new ATOM 0 HA3 GLY A 56 3.560 7.811 -2.397 1.00 0.00 H new ATOM 814 N CYS A 57 4.963 5.797 -0.232 1.00 0.00 N ATOM 815 CA CYS A 57 5.572 4.451 -0.070 1.00 0.00 C ATOM 816 C CYS A 57 5.013 3.771 1.182 1.00 0.00 C ATOM 817 O CYS A 57 4.017 4.188 1.734 1.00 0.00 O ATOM 818 CB CYS A 57 7.080 4.701 0.100 1.00 0.00 C ATOM 819 SG CYS A 57 7.491 6.439 -0.227 1.00 0.00 S ATOM 0 H CYS A 57 5.155 6.448 0.530 1.00 0.00 H new ATOM 0 HA CYS A 57 5.359 3.804 -0.921 1.00 0.00 H new ATOM 0 HB2 CYS A 57 7.385 4.436 1.112 1.00 0.00 H new ATOM 0 HB3 CYS A 57 7.638 4.057 -0.580 1.00 0.00 H new ATOM 824 N ALA A 58 5.658 2.733 1.636 1.00 0.00 N ATOM 825 CA ALA A 58 5.178 2.026 2.856 1.00 0.00 C ATOM 826 C ALA A 58 6.351 1.755 3.801 1.00 0.00 C ATOM 827 O ALA A 58 7.490 2.010 3.463 1.00 0.00 O ATOM 828 CB ALA A 58 4.580 0.718 2.338 1.00 0.00 C ATOM 0 H ALA A 58 6.500 2.342 1.213 1.00 0.00 H new ATOM 0 HA ALA A 58 4.450 2.609 3.420 1.00 0.00 H new ATOM 0 HB1 ALA A 58 4.201 0.134 3.177 1.00 0.00 H new ATOM 0 HB2 ALA A 58 3.763 0.938 1.651 1.00 0.00 H new ATOM 0 HB3 ALA A 58 5.349 0.148 1.817 1.00 0.00 H new ATOM 834 N PRO A 59 6.032 1.250 4.961 1.00 0.00 N ATOM 835 CA PRO A 59 7.076 0.946 5.971 1.00 0.00 C ATOM 836 C PRO A 59 8.133 0.001 5.390 1.00 0.00 C ATOM 837 O PRO A 59 9.193 -0.182 5.956 1.00 0.00 O ATOM 838 CB PRO A 59 6.308 0.269 7.107 1.00 0.00 C ATOM 839 CG PRO A 59 4.876 0.654 6.905 1.00 0.00 C ATOM 840 CD PRO A 59 4.687 0.918 5.435 1.00 0.00 C ATOM 0 HA PRO A 59 7.613 1.835 6.301 1.00 0.00 H new ATOM 0 HB2 PRO A 59 6.432 -0.813 7.074 1.00 0.00 H new ATOM 0 HB3 PRO A 59 6.671 0.602 8.079 1.00 0.00 H new ATOM 0 HG2 PRO A 59 4.213 -0.143 7.241 1.00 0.00 H new ATOM 0 HG3 PRO A 59 4.630 1.541 7.489 1.00 0.00 H new ATOM 0 HD2 PRO A 59 4.286 0.045 4.921 1.00 0.00 H new ATOM 0 HD3 PRO A 59 3.989 1.737 5.263 1.00 0.00 H new ATOM 848 N GLU A 60 7.855 -0.605 4.267 1.00 0.00 N ATOM 849 CA GLU A 60 8.849 -1.538 3.661 1.00 0.00 C ATOM 850 C GLU A 60 9.320 -1.009 2.303 1.00 0.00 C ATOM 851 O GLU A 60 9.920 -1.724 1.522 1.00 0.00 O ATOM 852 CB GLU A 60 8.099 -2.859 3.491 1.00 0.00 C ATOM 853 CG GLU A 60 7.962 -3.548 4.850 1.00 0.00 C ATOM 854 CD GLU A 60 9.348 -3.734 5.471 1.00 0.00 C ATOM 855 OE1 GLU A 60 10.303 -3.837 4.717 1.00 0.00 O ATOM 856 OE2 GLU A 60 9.431 -3.769 6.687 1.00 0.00 O ATOM 0 H GLU A 60 6.986 -0.495 3.744 1.00 0.00 H new ATOM 0 HA GLU A 60 9.739 -1.650 4.281 1.00 0.00 H new ATOM 0 HB2 GLU A 60 7.113 -2.677 3.063 1.00 0.00 H new ATOM 0 HB3 GLU A 60 8.634 -3.506 2.796 1.00 0.00 H new ATOM 0 HG2 GLU A 60 7.333 -2.951 5.510 1.00 0.00 H new ATOM 0 HG3 GLU A 60 7.472 -4.515 4.732 1.00 0.00 H new ATOM 863 N ALA A 61 9.058 0.236 2.010 1.00 0.00 N ATOM 864 CA ALA A 61 9.494 0.801 0.701 1.00 0.00 C ATOM 865 C ALA A 61 10.492 1.941 0.925 1.00 0.00 C ATOM 866 O ALA A 61 10.459 2.617 1.934 1.00 0.00 O ATOM 867 CB ALA A 61 8.215 1.327 0.051 1.00 0.00 C ATOM 0 H ALA A 61 8.561 0.886 2.620 1.00 0.00 H new ATOM 0 HA ALA A 61 9.993 0.060 0.076 1.00 0.00 H new ATOM 0 HB1 ALA A 61 8.452 1.761 -0.921 1.00 0.00 H new ATOM 0 HB2 ALA A 61 7.510 0.506 -0.080 1.00 0.00 H new ATOM 0 HB3 ALA A 61 7.769 2.090 0.690 1.00 0.00 H new ATOM 873 N GLU A 62 11.379 2.160 -0.007 1.00 0.00 N ATOM 874 CA GLU A 62 12.378 3.256 0.159 1.00 0.00 C ATOM 875 C GLU A 62 11.848 4.551 -0.461 1.00 0.00 C ATOM 876 O GLU A 62 11.154 4.536 -1.459 1.00 0.00 O ATOM 877 CB GLU A 62 13.624 2.773 -0.583 1.00 0.00 C ATOM 878 CG GLU A 62 14.474 1.911 0.351 1.00 0.00 C ATOM 879 CD GLU A 62 15.491 1.117 -0.470 1.00 0.00 C ATOM 880 OE1 GLU A 62 15.845 1.577 -1.543 1.00 0.00 O ATOM 881 OE2 GLU A 62 15.899 0.063 -0.012 1.00 0.00 O ATOM 0 H GLU A 62 11.456 1.629 -0.875 1.00 0.00 H new ATOM 0 HA GLU A 62 12.588 3.470 1.207 1.00 0.00 H new ATOM 0 HB2 GLU A 62 13.336 2.198 -1.463 1.00 0.00 H new ATOM 0 HB3 GLU A 62 14.204 3.626 -0.935 1.00 0.00 H new ATOM 0 HG2 GLU A 62 14.989 2.541 1.076 1.00 0.00 H new ATOM 0 HG3 GLU A 62 13.836 1.231 0.916 1.00 0.00 H new ATOM 888 N CYS A 63 12.165 5.674 0.125 1.00 0.00 N ATOM 889 CA CYS A 63 11.678 6.966 -0.427 1.00 0.00 C ATOM 890 C CYS A 63 12.803 7.679 -1.182 1.00 0.00 C ATOM 891 O CYS A 63 13.887 7.879 -0.671 1.00 0.00 O ATOM 892 CB CYS A 63 11.213 7.774 0.796 1.00 0.00 C ATOM 893 SG CYS A 63 12.401 9.088 1.195 1.00 0.00 S ATOM 0 H CYS A 63 12.741 5.750 0.963 1.00 0.00 H new ATOM 0 HA CYS A 63 10.868 6.836 -1.145 1.00 0.00 H new ATOM 0 HB2 CYS A 63 10.234 8.211 0.597 1.00 0.00 H new ATOM 0 HB3 CYS A 63 11.098 7.110 1.653 1.00 0.00 H new ATOM 898 N LYS A 64 12.542 8.062 -2.394 1.00 0.00 N ATOM 899 CA LYS A 64 13.574 8.773 -3.204 1.00 0.00 C ATOM 900 C LYS A 64 12.923 9.943 -3.946 1.00 0.00 C ATOM 901 O LYS A 64 11.836 9.824 -4.475 1.00 0.00 O ATOM 902 CB LYS A 64 14.107 7.731 -4.194 1.00 0.00 C ATOM 903 CG LYS A 64 12.996 6.743 -4.558 1.00 0.00 C ATOM 904 CD LYS A 64 13.191 6.263 -5.998 1.00 0.00 C ATOM 905 CE LYS A 64 14.457 5.409 -6.085 1.00 0.00 C ATOM 906 NZ LYS A 64 15.152 5.876 -7.316 1.00 0.00 N ATOM 0 H LYS A 64 11.651 7.914 -2.868 1.00 0.00 H new ATOM 0 HA LYS A 64 14.377 9.182 -2.591 1.00 0.00 H new ATOM 0 HB2 LYS A 64 14.475 8.225 -5.093 1.00 0.00 H new ATOM 0 HB3 LYS A 64 14.951 7.198 -3.755 1.00 0.00 H new ATOM 0 HG2 LYS A 64 13.012 5.894 -3.875 1.00 0.00 H new ATOM 0 HG3 LYS A 64 12.022 7.220 -4.451 1.00 0.00 H new ATOM 0 HD2 LYS A 64 12.326 5.683 -6.319 1.00 0.00 H new ATOM 0 HD3 LYS A 64 13.269 7.118 -6.670 1.00 0.00 H new ATOM 0 HE2 LYS A 64 15.084 5.541 -5.203 1.00 0.00 H new ATOM 0 HE3 LYS A 64 14.214 4.348 -6.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 16.032 5.336 -7.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 14.534 5.731 -8.140 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 15.377 6.887 -7.225 1.00 0.00 H new ATOM 920 N MET A 65 13.571 11.075 -3.984 1.00 0.00 N ATOM 921 CA MET A 65 12.971 12.246 -4.686 1.00 0.00 C ATOM 922 C MET A 65 13.592 12.419 -6.074 1.00 0.00 C ATOM 923 O MET A 65 14.756 12.143 -6.286 1.00 0.00 O ATOM 924 CB MET A 65 13.294 13.449 -3.800 1.00 0.00 C ATOM 925 CG MET A 65 12.184 14.492 -3.932 1.00 0.00 C ATOM 926 SD MET A 65 12.293 15.669 -2.562 1.00 0.00 S ATOM 927 CE MET A 65 10.649 15.366 -1.873 1.00 0.00 C ATOM 0 H MET A 65 14.485 11.240 -3.562 1.00 0.00 H new ATOM 0 HA MET A 65 11.898 12.125 -4.837 1.00 0.00 H new ATOM 0 HB2 MET A 65 13.390 13.134 -2.761 1.00 0.00 H new ATOM 0 HB3 MET A 65 14.251 13.882 -4.091 1.00 0.00 H new ATOM 0 HG2 MET A 65 12.275 15.016 -4.883 1.00 0.00 H new ATOM 0 HG3 MET A 65 11.210 14.004 -3.929 1.00 0.00 H new ATOM 0 HE1 MET A 65 10.130 16.315 -1.740 1.00 0.00 H new ATOM 0 HE2 MET A 65 10.080 14.733 -2.554 1.00 0.00 H new ATOM 0 HE3 MET A 65 10.745 14.867 -0.909 1.00 0.00 H new ATOM 937 N THR A 66 12.817 12.872 -7.023 1.00 0.00 N ATOM 938 CA THR A 66 13.351 13.061 -8.401 1.00 0.00 C ATOM 939 C THR A 66 13.814 14.507 -8.601 1.00 0.00 C ATOM 940 O THR A 66 13.733 15.329 -7.710 1.00 0.00 O ATOM 941 CB THR A 66 12.177 12.741 -9.327 1.00 0.00 C ATOM 942 OG1 THR A 66 10.957 12.918 -8.620 1.00 0.00 O ATOM 943 CG2 THR A 66 12.286 11.293 -9.807 1.00 0.00 C ATOM 0 H THR A 66 11.835 13.120 -6.902 1.00 0.00 H new ATOM 0 HA THR A 66 14.213 12.424 -8.599 1.00 0.00 H new ATOM 0 HB THR A 66 12.198 13.409 -10.188 1.00 0.00 H new ATOM 0 HG1 THR A 66 10.221 12.522 -9.133 1.00 0.00 H new ATOM 0 HG21 THR A 66 11.449 11.065 -10.467 1.00 0.00 H new ATOM 0 HG22 THR A 66 13.222 11.159 -10.348 1.00 0.00 H new ATOM 0 HG23 THR A 66 12.264 10.622 -8.948 1.00 0.00 H new ATOM 951 N ASP A 67 14.301 14.819 -9.771 1.00 0.00 N ATOM 952 CA ASP A 67 14.775 16.208 -10.045 1.00 0.00 C ATOM 953 C ASP A 67 13.636 17.213 -9.857 1.00 0.00 C ATOM 954 O ASP A 67 13.852 18.407 -9.797 1.00 0.00 O ATOM 955 CB ASP A 67 15.234 16.187 -11.504 1.00 0.00 C ATOM 956 CG ASP A 67 16.504 15.344 -11.628 1.00 0.00 C ATOM 957 OD1 ASP A 67 16.380 14.140 -11.789 1.00 0.00 O ATOM 958 OD2 ASP A 67 17.580 15.915 -11.560 1.00 0.00 O ATOM 0 H ASP A 67 14.392 14.170 -10.553 1.00 0.00 H new ATOM 0 HA ASP A 67 15.573 16.509 -9.366 1.00 0.00 H new ATOM 0 HB2 ASP A 67 14.448 15.775 -12.137 1.00 0.00 H new ATOM 0 HB3 ASP A 67 15.424 17.203 -11.851 1.00 0.00 H new ATOM 963 N SER A 68 12.423 16.742 -9.766 1.00 0.00 N ATOM 964 CA SER A 68 11.273 17.673 -9.582 1.00 0.00 C ATOM 965 C SER A 68 10.882 17.723 -8.108 1.00 0.00 C ATOM 966 O SER A 68 9.857 18.263 -7.741 1.00 0.00 O ATOM 967 CB SER A 68 10.142 17.077 -10.421 1.00 0.00 C ATOM 968 OG SER A 68 10.434 17.260 -11.800 1.00 0.00 O ATOM 0 H SER A 68 12.178 15.753 -9.811 1.00 0.00 H new ATOM 0 HA SER A 68 11.506 18.693 -9.888 1.00 0.00 H new ATOM 0 HB2 SER A 68 10.029 16.016 -10.199 1.00 0.00 H new ATOM 0 HB3 SER A 68 9.196 17.557 -10.171 1.00 0.00 H new ATOM 0 HG SER A 68 9.712 16.878 -12.341 1.00 0.00 H new ATOM 974 N ASN A 69 11.694 17.158 -7.260 1.00 0.00 N ATOM 975 CA ASN A 69 11.382 17.165 -5.806 1.00 0.00 C ATOM 976 C ASN A 69 10.164 16.284 -5.524 1.00 0.00 C ATOM 977 O ASN A 69 9.506 16.419 -4.511 1.00 0.00 O ATOM 978 CB ASN A 69 11.087 18.627 -5.464 1.00 0.00 C ATOM 979 CG ASN A 69 12.085 19.116 -4.413 1.00 0.00 C ATOM 980 OD1 ASN A 69 13.026 18.422 -4.083 1.00 0.00 O ATOM 981 ND2 ASN A 69 11.919 20.291 -3.870 1.00 0.00 N ATOM 0 H ASN A 69 12.564 16.690 -7.513 1.00 0.00 H new ATOM 0 HA ASN A 69 12.202 16.771 -5.206 1.00 0.00 H new ATOM 0 HB2 ASN A 69 11.156 19.243 -6.361 1.00 0.00 H new ATOM 0 HB3 ASN A 69 10.069 18.725 -5.088 1.00 0.00 H new ATOM 0 HD21 ASN A 69 12.579 20.627 -3.169 1.00 0.00 H new ATOM 0 HD22 ASN A 69 11.129 20.874 -4.147 1.00 0.00 H new ATOM 988 N LYS A 70 9.861 15.377 -6.412 1.00 0.00 N ATOM 989 CA LYS A 70 8.690 14.480 -6.195 1.00 0.00 C ATOM 990 C LYS A 70 9.127 13.239 -5.416 1.00 0.00 C ATOM 991 O LYS A 70 10.128 12.625 -5.730 1.00 0.00 O ATOM 992 CB LYS A 70 8.222 14.099 -7.600 1.00 0.00 C ATOM 993 CG LYS A 70 7.145 15.081 -8.065 1.00 0.00 C ATOM 994 CD LYS A 70 6.013 15.124 -7.037 1.00 0.00 C ATOM 995 CE LYS A 70 6.117 16.412 -6.217 1.00 0.00 C ATOM 996 NZ LYS A 70 4.720 16.919 -6.120 1.00 0.00 N ATOM 0 H LYS A 70 10.374 15.218 -7.279 1.00 0.00 H new ATOM 0 HA LYS A 70 7.896 14.956 -5.619 1.00 0.00 H new ATOM 0 HB2 LYS A 70 9.065 14.113 -8.291 1.00 0.00 H new ATOM 0 HB3 LYS A 70 7.827 13.083 -7.600 1.00 0.00 H new ATOM 0 HG2 LYS A 70 7.574 16.075 -8.190 1.00 0.00 H new ATOM 0 HG3 LYS A 70 6.756 14.777 -9.037 1.00 0.00 H new ATOM 0 HD2 LYS A 70 5.048 15.078 -7.541 1.00 0.00 H new ATOM 0 HD3 LYS A 70 6.071 14.256 -6.380 1.00 0.00 H new ATOM 0 HE2 LYS A 70 6.537 16.219 -5.230 1.00 0.00 H new ATOM 0 HE3 LYS A 70 6.768 17.138 -6.703 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 4.709 17.802 -5.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 4.349 17.100 -7.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 4.125 16.209 -5.647 1.00 0.00 H new ATOM 1010 N ILE A 71 8.398 12.864 -4.402 1.00 0.00 N ATOM 1011 CA ILE A 71 8.797 11.668 -3.613 1.00 0.00 C ATOM 1012 C ILE A 71 8.467 10.383 -4.376 1.00 0.00 C ATOM 1013 O ILE A 71 7.322 10.097 -4.668 1.00 0.00 O ATOM 1014 CB ILE A 71 7.975 11.750 -2.327 1.00 0.00 C ATOM 1015 CG1 ILE A 71 8.160 10.465 -1.515 1.00 0.00 C ATOM 1016 CG2 ILE A 71 6.494 11.918 -2.678 1.00 0.00 C ATOM 1017 CD1 ILE A 71 9.604 9.976 -1.643 1.00 0.00 C ATOM 0 H ILE A 71 7.548 13.332 -4.088 1.00 0.00 H new ATOM 0 HA ILE A 71 9.869 11.649 -3.416 1.00 0.00 H new ATOM 0 HB ILE A 71 8.311 12.603 -1.738 1.00 0.00 H new ATOM 0 HG12 ILE A 71 7.919 10.648 -0.468 1.00 0.00 H new ATOM 0 HG13 ILE A 71 7.473 9.697 -1.871 1.00 0.00 H new ATOM 0 HG21 ILE A 71 5.907 11.977 -1.761 1.00 0.00 H new ATOM 0 HG22 ILE A 71 6.358 12.833 -3.255 1.00 0.00 H new ATOM 0 HG23 ILE A 71 6.161 11.064 -3.268 1.00 0.00 H new ATOM 0 HD11 ILE A 71 9.731 9.062 -1.064 1.00 0.00 H new ATOM 0 HD12 ILE A 71 9.829 9.776 -2.691 1.00 0.00 H new ATOM 0 HD13 ILE A 71 10.282 10.742 -1.266 1.00 0.00 H new ATOM 1029 N VAL A 72 9.463 9.602 -4.688 1.00 0.00 N ATOM 1030 CA VAL A 72 9.217 8.327 -5.416 1.00 0.00 C ATOM 1031 C VAL A 72 9.250 7.165 -4.424 1.00 0.00 C ATOM 1032 O VAL A 72 10.039 7.152 -3.500 1.00 0.00 O ATOM 1033 CB VAL A 72 10.362 8.214 -6.423 1.00 0.00 C ATOM 1034 CG1 VAL A 72 10.133 6.998 -7.323 1.00 0.00 C ATOM 1035 CG2 VAL A 72 10.411 9.479 -7.282 1.00 0.00 C ATOM 0 H VAL A 72 10.441 9.793 -4.469 1.00 0.00 H new ATOM 0 HA VAL A 72 8.247 8.304 -5.913 1.00 0.00 H new ATOM 0 HB VAL A 72 11.305 8.099 -5.889 1.00 0.00 H new ATOM 0 HG11 VAL A 72 10.949 6.918 -8.041 1.00 0.00 H new ATOM 0 HG12 VAL A 72 10.096 6.096 -6.713 1.00 0.00 H new ATOM 0 HG13 VAL A 72 9.190 7.113 -7.857 1.00 0.00 H new ATOM 0 HG21 VAL A 72 11.227 9.400 -8.000 1.00 0.00 H new ATOM 0 HG22 VAL A 72 9.467 9.593 -7.816 1.00 0.00 H new ATOM 0 HG23 VAL A 72 10.574 10.347 -6.643 1.00 0.00 H new ATOM 1045 N CYS A 73 8.393 6.198 -4.588 1.00 0.00 N ATOM 1046 CA CYS A 73 8.379 5.057 -3.630 1.00 0.00 C ATOM 1047 C CYS A 73 8.509 3.720 -4.360 1.00 0.00 C ATOM 1048 O CYS A 73 7.849 3.470 -5.348 1.00 0.00 O ATOM 1049 CB CYS A 73 7.023 5.156 -2.933 1.00 0.00 C ATOM 1050 SG CYS A 73 6.889 6.770 -2.129 1.00 0.00 S ATOM 0 H CYS A 73 7.705 6.147 -5.339 1.00 0.00 H new ATOM 0 HA CYS A 73 9.214 5.103 -2.931 1.00 0.00 H new ATOM 0 HB2 CYS A 73 6.218 5.028 -3.657 1.00 0.00 H new ATOM 0 HB3 CYS A 73 6.919 4.359 -2.197 1.00 0.00 H new ATOM 1055 N LYS A 74 9.351 2.857 -3.864 1.00 0.00 N ATOM 1056 CA LYS A 74 9.527 1.526 -4.507 1.00 0.00 C ATOM 1057 C LYS A 74 9.720 0.459 -3.428 1.00 0.00 C ATOM 1058 O LYS A 74 10.672 0.491 -2.673 1.00 0.00 O ATOM 1059 CB LYS A 74 10.786 1.661 -5.364 1.00 0.00 C ATOM 1060 CG LYS A 74 11.346 0.271 -5.676 1.00 0.00 C ATOM 1061 CD LYS A 74 12.570 0.403 -6.583 1.00 0.00 C ATOM 1062 CE LYS A 74 13.722 1.036 -5.798 1.00 0.00 C ATOM 1063 NZ LYS A 74 14.463 -0.113 -5.211 1.00 0.00 N ATOM 0 H LYS A 74 9.927 3.017 -3.038 1.00 0.00 H new ATOM 0 HA LYS A 74 8.665 1.231 -5.105 1.00 0.00 H new ATOM 0 HB2 LYS A 74 10.553 2.187 -6.290 1.00 0.00 H new ATOM 0 HB3 LYS A 74 11.533 2.256 -4.839 1.00 0.00 H new ATOM 0 HG2 LYS A 74 11.619 -0.238 -4.752 1.00 0.00 H new ATOM 0 HG3 LYS A 74 10.584 -0.338 -6.162 1.00 0.00 H new ATOM 0 HD2 LYS A 74 12.866 -0.577 -6.957 1.00 0.00 H new ATOM 0 HD3 LYS A 74 12.328 1.016 -7.451 1.00 0.00 H new ATOM 0 HE2 LYS A 74 14.364 1.629 -6.449 1.00 0.00 H new ATOM 0 HE3 LYS A 74 13.350 1.705 -5.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 15.269 0.240 -4.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 13.828 -0.655 -4.591 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 14.811 -0.728 -5.974 1.00 0.00 H new ATOM 1077 N CYS A 75 8.826 -0.487 -3.346 1.00 0.00 N ATOM 1078 CA CYS A 75 8.964 -1.551 -2.313 1.00 0.00 C ATOM 1079 C CYS A 75 9.411 -2.857 -2.968 1.00 0.00 C ATOM 1080 O CYS A 75 8.845 -3.296 -3.949 1.00 0.00 O ATOM 1081 CB CYS A 75 7.569 -1.704 -1.709 1.00 0.00 C ATOM 1082 SG CYS A 75 7.712 -2.265 0.006 1.00 0.00 S ATOM 0 H CYS A 75 8.007 -0.569 -3.949 1.00 0.00 H new ATOM 0 HA CYS A 75 9.707 -1.300 -1.556 1.00 0.00 H new ATOM 0 HB2 CYS A 75 7.038 -0.753 -1.749 1.00 0.00 H new ATOM 0 HB3 CYS A 75 6.986 -2.419 -2.289 1.00 0.00 H new ATOM 1087 N THR A 76 10.424 -3.481 -2.436 1.00 0.00 N ATOM 1088 CA THR A 76 10.907 -4.757 -3.040 1.00 0.00 C ATOM 1089 C THR A 76 11.368 -5.722 -1.944 1.00 0.00 C ATOM 1090 O THR A 76 12.327 -6.448 -2.110 1.00 0.00 O ATOM 1091 CB THR A 76 12.086 -4.360 -3.935 1.00 0.00 C ATOM 1092 OG1 THR A 76 13.301 -4.576 -3.234 1.00 0.00 O ATOM 1093 CG2 THR A 76 11.976 -2.883 -4.325 1.00 0.00 C ATOM 0 H THR A 76 10.937 -3.166 -1.613 1.00 0.00 H new ATOM 0 HA THR A 76 10.124 -5.265 -3.603 1.00 0.00 H new ATOM 0 HB THR A 76 12.070 -4.968 -4.840 1.00 0.00 H new ATOM 0 HG1 THR A 76 13.461 -5.539 -3.146 1.00 0.00 H new ATOM 0 HG21 THR A 76 12.818 -2.611 -4.961 1.00 0.00 H new ATOM 0 HG22 THR A 76 11.044 -2.718 -4.866 1.00 0.00 H new ATOM 0 HG23 THR A 76 11.987 -2.267 -3.426 1.00 0.00 H new ATOM 1101 N LYS A 77 10.693 -5.737 -0.829 1.00 0.00 N ATOM 1102 CA LYS A 77 11.095 -6.659 0.271 1.00 0.00 C ATOM 1103 C LYS A 77 10.918 -8.114 -0.172 1.00 0.00 C ATOM 1104 O LYS A 77 10.061 -8.823 0.317 1.00 0.00 O ATOM 1105 CB LYS A 77 10.148 -6.332 1.427 1.00 0.00 C ATOM 1106 CG LYS A 77 10.962 -5.919 2.654 1.00 0.00 C ATOM 1107 CD LYS A 77 10.538 -6.763 3.858 1.00 0.00 C ATOM 1108 CE LYS A 77 11.765 -7.460 4.450 1.00 0.00 C ATOM 1109 NZ LYS A 77 11.279 -8.804 4.868 1.00 0.00 N ATOM 0 H LYS A 77 9.881 -5.152 -0.631 1.00 0.00 H new ATOM 0 HA LYS A 77 12.141 -6.536 0.554 1.00 0.00 H new ATOM 0 HB2 LYS A 77 9.471 -5.528 1.140 1.00 0.00 H new ATOM 0 HB3 LYS A 77 9.531 -7.199 1.662 1.00 0.00 H new ATOM 0 HG2 LYS A 77 12.026 -6.053 2.459 1.00 0.00 H new ATOM 0 HG3 LYS A 77 10.808 -4.861 2.866 1.00 0.00 H new ATOM 0 HD2 LYS A 77 10.067 -6.131 4.611 1.00 0.00 H new ATOM 0 HD3 LYS A 77 9.797 -7.503 3.554 1.00 0.00 H new ATOM 0 HE2 LYS A 77 12.566 -7.541 3.715 1.00 0.00 H new ATOM 0 HE3 LYS A 77 12.165 -6.903 5.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 12.065 -9.343 5.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 10.522 -8.696 5.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 10.911 -9.313 4.039 1.00 0.00 H new ATOM 1123 N GLU A 78 11.723 -8.566 -1.096 1.00 0.00 N ATOM 1124 CA GLU A 78 11.597 -9.972 -1.572 1.00 0.00 C ATOM 1125 C GLU A 78 10.224 -10.193 -2.211 1.00 0.00 C ATOM 1126 O GLU A 78 9.212 -10.213 -1.540 1.00 0.00 O ATOM 1127 CB GLU A 78 11.749 -10.832 -0.316 1.00 0.00 C ATOM 1128 CG GLU A 78 13.140 -11.469 -0.295 1.00 0.00 C ATOM 1129 CD GLU A 78 14.204 -10.370 -0.256 1.00 0.00 C ATOM 1130 OE1 GLU A 78 14.314 -9.644 -1.231 1.00 0.00 O ATOM 1131 OE2 GLU A 78 14.889 -10.274 0.748 1.00 0.00 O ATOM 0 H GLU A 78 12.462 -8.022 -1.541 1.00 0.00 H new ATOM 0 HA GLU A 78 12.342 -10.220 -2.328 1.00 0.00 H new ATOM 0 HB2 GLU A 78 11.604 -10.221 0.575 1.00 0.00 H new ATOM 0 HB3 GLU A 78 10.983 -11.607 -0.299 1.00 0.00 H new ATOM 0 HG2 GLU A 78 13.241 -12.119 0.574 1.00 0.00 H new ATOM 0 HG3 GLU A 78 13.279 -12.093 -1.178 1.00 0.00 H new ATOM 1138 N GLY A 79 10.182 -10.357 -3.506 1.00 0.00 N ATOM 1139 CA GLY A 79 8.872 -10.572 -4.185 1.00 0.00 C ATOM 1140 C GLY A 79 7.842 -9.588 -3.627 1.00 0.00 C ATOM 1141 O GLY A 79 6.673 -9.896 -3.515 1.00 0.00 O ATOM 0 H GLY A 79 10.996 -10.351 -4.121 1.00 0.00 H new ATOM 0 HA2 GLY A 79 8.980 -10.431 -5.260 1.00 0.00 H new ATOM 0 HA3 GLY A 79 8.534 -11.596 -4.030 1.00 0.00 H new ATOM 1145 N SER A 80 8.270 -8.407 -3.275 1.00 0.00 N ATOM 1146 CA SER A 80 7.317 -7.403 -2.720 1.00 0.00 C ATOM 1147 C SER A 80 6.542 -6.720 -3.848 1.00 0.00 C ATOM 1148 O SER A 80 7.079 -6.423 -4.896 1.00 0.00 O ATOM 1149 CB SER A 80 8.194 -6.393 -1.982 1.00 0.00 C ATOM 1150 OG SER A 80 7.403 -5.691 -1.033 1.00 0.00 O ATOM 0 H SER A 80 9.238 -8.093 -3.347 1.00 0.00 H new ATOM 0 HA SER A 80 6.576 -7.859 -2.063 1.00 0.00 H new ATOM 0 HB2 SER A 80 9.015 -6.905 -1.481 1.00 0.00 H new ATOM 0 HB3 SER A 80 8.639 -5.694 -2.690 1.00 0.00 H new ATOM 0 HG SER A 80 7.489 -4.727 -1.185 1.00 0.00 H new ATOM 1156 N GLU A 81 5.279 -6.466 -3.636 1.00 0.00 N ATOM 1157 CA GLU A 81 4.459 -5.798 -4.687 1.00 0.00 C ATOM 1158 C GLU A 81 3.714 -4.602 -4.089 1.00 0.00 C ATOM 1159 O GLU A 81 2.694 -4.768 -3.450 1.00 0.00 O ATOM 1160 CB GLU A 81 3.470 -6.866 -5.158 1.00 0.00 C ATOM 1161 CG GLU A 81 4.223 -7.966 -5.907 1.00 0.00 C ATOM 1162 CD GLU A 81 3.272 -9.129 -6.197 1.00 0.00 C ATOM 1163 OE1 GLU A 81 2.167 -9.109 -5.678 1.00 0.00 O ATOM 1164 OE2 GLU A 81 3.663 -10.019 -6.933 1.00 0.00 O ATOM 0 H GLU A 81 4.778 -6.693 -2.777 1.00 0.00 H new ATOM 0 HA GLU A 81 5.067 -5.418 -5.508 1.00 0.00 H new ATOM 0 HB2 GLU A 81 2.942 -7.289 -4.304 1.00 0.00 H new ATOM 0 HB3 GLU A 81 2.718 -6.419 -5.808 1.00 0.00 H new ATOM 0 HG2 GLU A 81 4.629 -7.573 -6.839 1.00 0.00 H new ATOM 0 HG3 GLU A 81 5.068 -8.313 -5.312 1.00 0.00 H new ATOM 1171 N PRO A 82 4.259 -3.435 -4.315 1.00 0.00 N ATOM 1172 CA PRO A 82 3.651 -2.188 -3.781 1.00 0.00 C ATOM 1173 C PRO A 82 2.217 -2.028 -4.291 1.00 0.00 C ATOM 1174 O PRO A 82 1.930 -2.252 -5.449 1.00 0.00 O ATOM 1175 CB PRO A 82 4.546 -1.072 -4.327 1.00 0.00 C ATOM 1176 CG PRO A 82 5.392 -1.704 -5.390 1.00 0.00 C ATOM 1177 CD PRO A 82 5.478 -3.172 -5.080 1.00 0.00 C ATOM 0 HA PRO A 82 3.592 -2.182 -2.693 1.00 0.00 H new ATOM 0 HB2 PRO A 82 3.948 -0.258 -4.737 1.00 0.00 H new ATOM 0 HB3 PRO A 82 5.165 -0.647 -3.537 1.00 0.00 H new ATOM 0 HG2 PRO A 82 4.954 -1.545 -6.375 1.00 0.00 H new ATOM 0 HG3 PRO A 82 6.386 -1.256 -5.407 1.00 0.00 H new ATOM 0 HD2 PRO A 82 5.518 -3.772 -5.989 1.00 0.00 H new ATOM 0 HD3 PRO A 82 6.372 -3.408 -4.503 1.00 0.00 H new ATOM 1185 N LEU A 83 1.310 -1.647 -3.429 1.00 0.00 N ATOM 1186 CA LEU A 83 -0.105 -1.483 -3.867 1.00 0.00 C ATOM 1187 C LEU A 83 -0.356 -0.074 -4.401 1.00 0.00 C ATOM 1188 O LEU A 83 -0.187 0.907 -3.708 1.00 0.00 O ATOM 1189 CB LEU A 83 -0.942 -1.761 -2.618 1.00 0.00 C ATOM 1190 CG LEU A 83 -1.939 -2.883 -2.913 1.00 0.00 C ATOM 1191 CD1 LEU A 83 -1.181 -4.197 -3.117 1.00 0.00 C ATOM 1192 CD2 LEU A 83 -2.903 -3.031 -1.734 1.00 0.00 C ATOM 0 H LEU A 83 1.488 -1.444 -2.446 1.00 0.00 H new ATOM 0 HA LEU A 83 -0.360 -2.159 -4.683 1.00 0.00 H new ATOM 0 HB2 LEU A 83 -0.294 -2.044 -1.788 1.00 0.00 H new ATOM 0 HB3 LEU A 83 -1.473 -0.859 -2.314 1.00 0.00 H new ATOM 0 HG LEU A 83 -2.501 -2.642 -3.815 1.00 0.00 H new ATOM 0 HD11 LEU A 83 -1.890 -4.997 -3.327 1.00 0.00 H new ATOM 0 HD12 LEU A 83 -0.492 -4.093 -3.955 1.00 0.00 H new ATOM 0 HD13 LEU A 83 -0.620 -4.437 -2.214 1.00 0.00 H new ATOM 0 HD21 LEU A 83 -3.614 -3.830 -1.943 1.00 0.00 H new ATOM 0 HD22 LEU A 83 -2.340 -3.273 -0.832 1.00 0.00 H new ATOM 0 HD23 LEU A 83 -3.442 -2.096 -1.585 1.00 0.00 H new ATOM 1204 N PHE A 84 -0.767 0.010 -5.638 1.00 0.00 N ATOM 1205 CA PHE A 84 -1.050 1.329 -6.273 1.00 0.00 C ATOM 1206 C PHE A 84 0.059 2.337 -5.976 1.00 0.00 C ATOM 1207 O PHE A 84 0.867 2.663 -6.822 1.00 0.00 O ATOM 1208 CB PHE A 84 -2.373 1.823 -5.668 1.00 0.00 C ATOM 1209 CG PHE A 84 -3.045 0.725 -4.877 1.00 0.00 C ATOM 1210 CD1 PHE A 84 -3.690 -0.324 -5.542 1.00 0.00 C ATOM 1211 CD2 PHE A 84 -3.033 0.766 -3.475 1.00 0.00 C ATOM 1212 CE1 PHE A 84 -4.323 -1.333 -4.808 1.00 0.00 C ATOM 1213 CE2 PHE A 84 -3.666 -0.246 -2.743 1.00 0.00 C ATOM 1214 CZ PHE A 84 -4.311 -1.294 -3.408 1.00 0.00 C ATOM 0 H PHE A 84 -0.921 -0.795 -6.245 1.00 0.00 H new ATOM 0 HA PHE A 84 -1.108 1.226 -7.357 1.00 0.00 H new ATOM 0 HB2 PHE A 84 -2.185 2.680 -5.021 1.00 0.00 H new ATOM 0 HB3 PHE A 84 -3.037 2.163 -6.463 1.00 0.00 H new ATOM 0 HD1 PHE A 84 -3.699 -0.355 -6.622 1.00 0.00 H new ATOM 0 HD2 PHE A 84 -2.537 1.576 -2.961 1.00 0.00 H new ATOM 0 HE1 PHE A 84 -4.821 -2.142 -5.321 1.00 0.00 H new ATOM 0 HE2 PHE A 84 -3.656 -0.217 -1.663 1.00 0.00 H new ATOM 0 HZ PHE A 84 -4.800 -2.073 -2.842 1.00 0.00 H new ATOM 1224 N GLU A 85 0.084 2.844 -4.782 1.00 0.00 N ATOM 1225 CA GLU A 85 1.122 3.854 -4.414 1.00 0.00 C ATOM 1226 C GLU A 85 2.348 3.187 -3.789 1.00 0.00 C ATOM 1227 O GLU A 85 3.439 3.721 -3.821 1.00 0.00 O ATOM 1228 CB GLU A 85 0.434 4.768 -3.401 1.00 0.00 C ATOM 1229 CG GLU A 85 -0.034 3.941 -2.203 1.00 0.00 C ATOM 1230 CD GLU A 85 -1.504 4.250 -1.912 1.00 0.00 C ATOM 1231 OE1 GLU A 85 -2.312 4.090 -2.811 1.00 0.00 O ATOM 1232 OE2 GLU A 85 -1.795 4.641 -0.793 1.00 0.00 O ATOM 0 H GLU A 85 -0.570 2.605 -4.037 1.00 0.00 H new ATOM 0 HA GLU A 85 1.485 4.397 -5.287 1.00 0.00 H new ATOM 0 HB2 GLU A 85 1.122 5.547 -3.072 1.00 0.00 H new ATOM 0 HB3 GLU A 85 -0.416 5.268 -3.865 1.00 0.00 H new ATOM 0 HG2 GLU A 85 0.091 2.878 -2.410 1.00 0.00 H new ATOM 0 HG3 GLU A 85 0.576 4.169 -1.329 1.00 0.00 H new ATOM 1239 N GLY A 86 2.176 2.038 -3.205 1.00 0.00 N ATOM 1240 CA GLY A 86 3.329 1.355 -2.562 1.00 0.00 C ATOM 1241 C GLY A 86 3.099 1.312 -1.052 1.00 0.00 C ATOM 1242 O GLY A 86 3.698 0.525 -0.350 1.00 0.00 O ATOM 0 H GLY A 86 1.287 1.542 -3.145 1.00 0.00 H new ATOM 0 HA2 GLY A 86 3.436 0.344 -2.956 1.00 0.00 H new ATOM 0 HA3 GLY A 86 4.255 1.885 -2.787 1.00 0.00 H new ATOM 1246 N VAL A 87 2.223 2.147 -0.553 1.00 0.00 N ATOM 1247 CA VAL A 87 1.940 2.147 0.912 1.00 0.00 C ATOM 1248 C VAL A 87 1.847 0.711 1.414 1.00 0.00 C ATOM 1249 O VAL A 87 2.059 0.425 2.574 1.00 0.00 O ATOM 1250 CB VAL A 87 0.596 2.852 1.050 1.00 0.00 C ATOM 1251 CG1 VAL A 87 -0.027 2.516 2.407 1.00 0.00 C ATOM 1252 CG2 VAL A 87 0.798 4.364 0.940 1.00 0.00 C ATOM 0 H VAL A 87 1.693 2.828 -1.097 1.00 0.00 H new ATOM 0 HA VAL A 87 2.718 2.642 1.493 1.00 0.00 H new ATOM 0 HB VAL A 87 -0.070 2.516 0.255 1.00 0.00 H new ATOM 0 HG11 VAL A 87 -0.988 3.022 2.502 1.00 0.00 H new ATOM 0 HG12 VAL A 87 -0.175 1.439 2.483 1.00 0.00 H new ATOM 0 HG13 VAL A 87 0.638 2.848 3.205 1.00 0.00 H new ATOM 0 HG21 VAL A 87 -0.164 4.868 1.039 1.00 0.00 H new ATOM 0 HG22 VAL A 87 1.467 4.700 1.732 1.00 0.00 H new ATOM 0 HG23 VAL A 87 1.235 4.603 -0.030 1.00 0.00 H new ATOM 1262 N PHE A 88 1.545 -0.195 0.534 1.00 0.00 N ATOM 1263 CA PHE A 88 1.456 -1.622 0.930 1.00 0.00 C ATOM 1264 C PHE A 88 2.018 -2.484 -0.197 1.00 0.00 C ATOM 1265 O PHE A 88 1.400 -2.653 -1.228 1.00 0.00 O ATOM 1266 CB PHE A 88 -0.032 -1.892 1.133 1.00 0.00 C ATOM 1267 CG PHE A 88 -0.192 -3.111 2.006 1.00 0.00 C ATOM 1268 CD1 PHE A 88 0.730 -4.157 1.908 1.00 0.00 C ATOM 1269 CD2 PHE A 88 -1.256 -3.193 2.910 1.00 0.00 C ATOM 1270 CE1 PHE A 88 0.589 -5.292 2.716 1.00 0.00 C ATOM 1271 CE2 PHE A 88 -1.398 -4.327 3.720 1.00 0.00 C ATOM 1272 CZ PHE A 88 -0.476 -5.377 3.622 1.00 0.00 C ATOM 0 H PHE A 88 1.354 -0.007 -0.450 1.00 0.00 H new ATOM 0 HA PHE A 88 2.022 -1.850 1.833 1.00 0.00 H new ATOM 0 HB2 PHE A 88 -0.512 -1.030 1.597 1.00 0.00 H new ATOM 0 HB3 PHE A 88 -0.521 -2.050 0.172 1.00 0.00 H new ATOM 0 HD1 PHE A 88 1.551 -4.090 1.209 1.00 0.00 H new ATOM 0 HD2 PHE A 88 -1.967 -2.383 2.983 1.00 0.00 H new ATOM 0 HE1 PHE A 88 1.301 -6.101 2.641 1.00 0.00 H new ATOM 0 HE2 PHE A 88 -2.218 -4.392 4.420 1.00 0.00 H new ATOM 0 HZ PHE A 88 -0.586 -6.252 4.245 1.00 0.00 H new ATOM 1282 N CYS A 89 3.189 -3.021 -0.023 1.00 0.00 N ATOM 1283 CA CYS A 89 3.773 -3.853 -1.107 1.00 0.00 C ATOM 1284 C CYS A 89 3.769 -5.329 -0.713 1.00 0.00 C ATOM 1285 O CYS A 89 4.503 -5.757 0.156 1.00 0.00 O ATOM 1286 CB CYS A 89 5.199 -3.336 -1.284 1.00 0.00 C ATOM 1287 SG CYS A 89 6.078 -3.417 0.295 1.00 0.00 S ATOM 0 H CYS A 89 3.763 -2.922 0.814 1.00 0.00 H new ATOM 0 HA CYS A 89 3.202 -3.781 -2.032 1.00 0.00 H new ATOM 0 HB2 CYS A 89 5.721 -3.931 -2.033 1.00 0.00 H new ATOM 0 HB3 CYS A 89 5.181 -2.309 -1.649 1.00 0.00 H new ATOM 1292 N SER A 90 2.943 -6.109 -1.355 1.00 0.00 N ATOM 1293 CA SER A 90 2.883 -7.563 -1.028 1.00 0.00 C ATOM 1294 C SER A 90 2.519 -8.372 -2.276 1.00 0.00 C ATOM 1295 O SER A 90 1.421 -8.190 -2.777 1.00 0.00 O ATOM 1296 CB SER A 90 1.785 -7.685 0.029 1.00 0.00 C ATOM 1297 OG SER A 90 1.109 -8.925 -0.138 1.00 0.00 O ATOM 1298 OXT SER A 90 3.346 -9.157 -2.709 1.00 0.00 O ATOM 0 H SER A 90 2.307 -5.803 -2.092 1.00 0.00 H new ATOM 0 HA SER A 90 3.839 -7.946 -0.670 1.00 0.00 H new ATOM 0 HB2 SER A 90 2.217 -7.625 1.028 1.00 0.00 H new ATOM 0 HB3 SER A 90 1.081 -6.858 -0.064 1.00 0.00 H new ATOM 0 HG SER A 90 0.405 -9.008 0.539 1.00 0.00 H new