USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 271 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 24 GLN : amide:sc= 0.259 X(o=0.54,f=0.075) USER MOD Set 1.2: A 43 SER OG : rot -120:sc= 0.283 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 ASN : amide:sc= -1.85 K(o=-1.8,f=-0.3!) USER MOD Single : A 12 TYR OH : rot -178:sc= 1.14 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=-0.0078) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot -26:sc= 0.634 USER MOD Single : A 37 GLN : amide:sc= -3.49 X(o=-3.5,f=-3!) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= -2.38! K(o=-2.4!,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 90 N CYS A 7 1.481 -7.804 9.706 1.00 0.00 N ATOM 91 CA CYS A 7 0.602 -7.543 8.547 1.00 0.00 C ATOM 92 C CYS A 7 1.031 -8.381 7.348 1.00 0.00 C ATOM 93 O CYS A 7 2.208 -8.716 7.211 1.00 0.00 O ATOM 94 CB CYS A 7 0.634 -6.061 8.118 1.00 0.00 C ATOM 95 SG CYS A 7 -0.874 -5.093 8.483 1.00 0.00 S ATOM 0 HA CYS A 7 -0.408 -7.806 8.862 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.480 -5.579 8.608 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.820 -6.017 7.045 1.00 0.00 H new ATOM 100 N SER A 8 0.089 -8.694 6.465 1.00 0.00 N ATOM 101 CA SER A 8 0.415 -9.462 5.269 1.00 0.00 C ATOM 102 C SER A 8 1.544 -8.767 4.516 1.00 0.00 C ATOM 103 O SER A 8 1.668 -7.544 4.564 1.00 0.00 O ATOM 104 CB SER A 8 -0.814 -9.611 4.365 1.00 0.00 C ATOM 105 OG SER A 8 -1.759 -10.502 4.932 1.00 0.00 O ATOM 0 H SER A 8 -0.893 -8.432 6.552 1.00 0.00 H new ATOM 0 HA SER A 8 0.736 -10.460 5.566 1.00 0.00 H new ATOM 0 HB2 SER A 8 -1.276 -8.636 4.210 1.00 0.00 H new ATOM 0 HB3 SER A 8 -0.507 -9.977 3.385 1.00 0.00 H new ATOM 0 HG SER A 8 -2.534 -10.579 4.337 1.00 0.00 H new ATOM 111 N GLN A 9 2.381 -9.540 3.844 1.00 0.00 N ATOM 112 CA GLN A 9 3.507 -8.976 3.117 1.00 0.00 C ATOM 113 C GLN A 9 3.069 -7.866 2.173 1.00 0.00 C ATOM 114 O GLN A 9 2.184 -8.049 1.339 1.00 0.00 O ATOM 115 CB GLN A 9 4.254 -10.068 2.348 1.00 0.00 C ATOM 116 CG GLN A 9 5.477 -10.596 3.080 1.00 0.00 C ATOM 117 CD GLN A 9 5.492 -12.109 3.176 1.00 0.00 C ATOM 118 OE1 GLN A 9 6.022 -12.793 2.300 1.00 0.00 O ATOM 119 NE2 GLN A 9 4.908 -12.639 4.244 1.00 0.00 N ATOM 0 H GLN A 9 2.303 -10.555 3.786 1.00 0.00 H new ATOM 0 HA GLN A 9 4.183 -8.538 3.851 1.00 0.00 H new ATOM 0 HB2 GLN A 9 3.572 -10.895 2.153 1.00 0.00 H new ATOM 0 HB3 GLN A 9 4.562 -9.674 1.380 1.00 0.00 H new ATOM 0 HG2 GLN A 9 6.377 -10.260 2.565 1.00 0.00 H new ATOM 0 HG3 GLN A 9 5.506 -10.172 4.084 1.00 0.00 H new ATOM 0 HE21 GLN A 9 4.481 -12.033 4.945 1.00 0.00 H new ATOM 0 HE22 GLN A 9 4.886 -13.652 4.363 1.00 0.00 H new ATOM 128 N ASN A 10 3.698 -6.707 2.332 1.00 0.00 N ATOM 129 CA ASN A 10 3.384 -5.543 1.516 1.00 0.00 C ATOM 130 C ASN A 10 1.937 -5.136 1.710 1.00 0.00 C ATOM 131 O ASN A 10 1.315 -4.566 0.814 1.00 0.00 O ATOM 132 CB ASN A 10 3.658 -5.814 0.031 1.00 0.00 C ATOM 133 CG ASN A 10 4.114 -4.569 -0.703 1.00 0.00 C ATOM 134 OD1 ASN A 10 3.596 -4.238 -1.770 1.00 0.00 O ATOM 135 ND2 ASN A 10 5.092 -3.872 -0.135 1.00 0.00 N ATOM 0 H ASN A 10 4.432 -6.550 3.023 1.00 0.00 H new ATOM 0 HA ASN A 10 4.030 -4.727 1.838 1.00 0.00 H new ATOM 0 HB2 ASN A 10 4.420 -6.588 -0.061 1.00 0.00 H new ATOM 0 HB3 ASN A 10 2.754 -6.200 -0.439 1.00 0.00 H new ATOM 0 HD21 ASN A 10 5.442 -3.026 -0.584 1.00 0.00 H new ATOM 0 HD22 ASN A 10 5.492 -4.183 0.750 1.00 0.00 H new ATOM 142 N GLU A 11 1.406 -5.427 2.888 1.00 0.00 N ATOM 143 CA GLU A 11 0.025 -5.075 3.183 1.00 0.00 C ATOM 144 C GLU A 11 -0.072 -4.073 4.312 1.00 0.00 C ATOM 145 O GLU A 11 0.735 -4.091 5.241 1.00 0.00 O ATOM 146 CB GLU A 11 -0.814 -6.320 3.479 1.00 0.00 C ATOM 147 CG GLU A 11 -1.705 -6.742 2.319 1.00 0.00 C ATOM 148 CD GLU A 11 -1.129 -7.901 1.530 1.00 0.00 C ATOM 149 OE1 GLU A 11 -0.187 -7.675 0.743 1.00 0.00 O ATOM 150 OE2 GLU A 11 -1.621 -9.037 1.700 1.00 0.00 O ATOM 0 H GLU A 11 1.901 -5.899 3.645 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.382 -4.599 2.291 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.148 -7.145 3.734 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.436 -6.130 4.354 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.686 -7.021 2.703 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.853 -5.892 1.653 1.00 0.00 H new ATOM 157 N TYR A 12 -1.066 -3.183 4.225 1.00 0.00 N ATOM 158 CA TYR A 12 -1.238 -2.162 5.262 1.00 0.00 C ATOM 159 C TYR A 12 -2.584 -2.292 5.965 1.00 0.00 C ATOM 160 O TYR A 12 -3.640 -2.275 5.332 1.00 0.00 O ATOM 161 CB TYR A 12 -1.042 -0.752 4.689 1.00 0.00 C ATOM 162 CG TYR A 12 -2.280 -0.117 4.085 1.00 0.00 C ATOM 163 CD1 TYR A 12 -2.629 -0.344 2.761 1.00 0.00 C ATOM 164 CD2 TYR A 12 -3.085 0.725 4.841 1.00 0.00 C ATOM 165 CE1 TYR A 12 -3.748 0.246 2.207 1.00 0.00 C ATOM 166 CE2 TYR A 12 -4.205 1.320 4.294 1.00 0.00 C ATOM 167 CZ TYR A 12 -4.533 1.076 2.977 1.00 0.00 C ATOM 168 OH TYR A 12 -5.647 1.668 2.427 1.00 0.00 O ATOM 0 H TYR A 12 -1.748 -3.148 3.467 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.465 -2.328 6.013 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -0.673 -0.104 5.483 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -0.266 -0.793 3.925 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -2.015 -0.993 2.154 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -2.831 0.918 5.873 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -4.006 0.058 1.175 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -4.821 1.973 4.895 1.00 0.00 H new ATOM 0 HH TYR A 12 -6.069 2.251 3.092 1.00 0.00 H new ATOM 178 N PHE A 13 -2.519 -2.427 7.289 1.00 0.00 N ATOM 179 CA PHE A 13 -3.709 -2.572 8.125 1.00 0.00 C ATOM 180 C PHE A 13 -4.479 -1.261 8.205 1.00 0.00 C ATOM 181 O PHE A 13 -4.260 -0.457 9.111 1.00 0.00 O ATOM 182 CB PHE A 13 -3.296 -3.026 9.535 1.00 0.00 C ATOM 183 CG PHE A 13 -4.382 -2.934 10.574 1.00 0.00 C ATOM 184 CD1 PHE A 13 -5.680 -3.312 10.277 1.00 0.00 C ATOM 185 CD2 PHE A 13 -4.100 -2.466 11.853 1.00 0.00 C ATOM 186 CE1 PHE A 13 -6.675 -3.226 11.232 1.00 0.00 C ATOM 187 CE2 PHE A 13 -5.093 -2.379 12.808 1.00 0.00 C ATOM 188 CZ PHE A 13 -6.381 -2.760 12.498 1.00 0.00 C ATOM 0 H PHE A 13 -1.643 -2.439 7.811 1.00 0.00 H new ATOM 0 HA PHE A 13 -4.360 -3.322 7.677 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -2.951 -4.058 9.482 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.449 -2.423 9.862 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -5.917 -3.678 9.289 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.092 -2.167 12.102 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -7.684 -3.524 10.988 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -4.861 -2.013 13.797 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.159 -2.694 13.244 1.00 0.00 H new ATOM 198 N ASP A 14 -5.390 -1.057 7.264 1.00 0.00 N ATOM 199 CA ASP A 14 -6.196 0.159 7.248 1.00 0.00 C ATOM 200 C ASP A 14 -7.221 0.134 8.367 1.00 0.00 C ATOM 201 O ASP A 14 -8.214 -0.582 8.289 1.00 0.00 O ATOM 202 CB ASP A 14 -6.905 0.315 5.905 1.00 0.00 C ATOM 203 CG ASP A 14 -7.223 1.763 5.587 1.00 0.00 C ATOM 204 OD1 ASP A 14 -7.721 2.471 6.488 1.00 0.00 O ATOM 205 OD2 ASP A 14 -6.975 2.189 4.440 1.00 0.00 O ATOM 0 H ASP A 14 -5.590 -1.711 6.507 1.00 0.00 H new ATOM 0 HA ASP A 14 -5.529 1.008 7.397 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -6.278 -0.099 5.115 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -7.829 -0.264 5.915 1.00 0.00 H new ATOM 210 N SER A 15 -6.980 0.922 9.409 1.00 0.00 N ATOM 211 CA SER A 15 -7.897 0.985 10.537 1.00 0.00 C ATOM 212 C SER A 15 -9.312 1.295 10.065 1.00 0.00 C ATOM 213 O SER A 15 -10.286 1.008 10.760 1.00 0.00 O ATOM 214 CB SER A 15 -7.435 2.040 11.545 1.00 0.00 C ATOM 215 OG SER A 15 -7.228 3.292 10.916 1.00 0.00 O ATOM 0 H SER A 15 -6.160 1.523 9.494 1.00 0.00 H new ATOM 0 HA SER A 15 -7.901 0.011 11.026 1.00 0.00 H new ATOM 0 HB2 SER A 15 -8.180 2.145 12.333 1.00 0.00 H new ATOM 0 HB3 SER A 15 -6.511 1.712 12.021 1.00 0.00 H new ATOM 0 HG SER A 15 -6.935 3.948 11.582 1.00 0.00 H new ATOM 221 N LEU A 16 -9.420 1.873 8.872 1.00 0.00 N ATOM 222 CA LEU A 16 -10.721 2.205 8.308 1.00 0.00 C ATOM 223 C LEU A 16 -11.336 0.980 7.636 1.00 0.00 C ATOM 224 O LEU A 16 -12.558 0.842 7.567 1.00 0.00 O ATOM 225 CB LEU A 16 -10.591 3.351 7.302 1.00 0.00 C ATOM 226 CG LEU A 16 -11.652 4.447 7.429 1.00 0.00 C ATOM 227 CD1 LEU A 16 -13.041 3.876 7.183 1.00 0.00 C ATOM 228 CD2 LEU A 16 -11.578 5.102 8.799 1.00 0.00 C ATOM 0 H LEU A 16 -8.626 2.119 8.281 1.00 0.00 H new ATOM 0 HA LEU A 16 -11.377 2.526 9.117 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -9.606 3.805 7.416 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -10.637 2.937 6.295 1.00 0.00 H new ATOM 0 HG LEU A 16 -11.455 5.207 6.673 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -13.782 4.669 7.277 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -13.088 3.453 6.180 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -13.249 3.096 7.916 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -12.339 5.879 8.872 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -11.750 4.352 9.571 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -10.592 5.546 8.937 1.00 0.00 H new ATOM 240 N LEU A 17 -10.476 0.094 7.138 1.00 0.00 N ATOM 241 CA LEU A 17 -10.920 -1.120 6.467 1.00 0.00 C ATOM 242 C LEU A 17 -10.851 -2.330 7.397 1.00 0.00 C ATOM 243 O LEU A 17 -11.550 -3.321 7.188 1.00 0.00 O ATOM 244 CB LEU A 17 -10.059 -1.355 5.228 1.00 0.00 C ATOM 245 CG LEU A 17 -10.042 -0.187 4.241 1.00 0.00 C ATOM 246 CD1 LEU A 17 -8.746 -0.168 3.446 1.00 0.00 C ATOM 247 CD2 LEU A 17 -11.243 -0.260 3.309 1.00 0.00 C ATOM 0 H LEU A 17 -9.463 0.198 7.188 1.00 0.00 H new ATOM 0 HA LEU A 17 -11.962 -0.992 6.173 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -9.037 -1.562 5.545 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -10.420 -2.245 4.713 1.00 0.00 H new ATOM 0 HG LEU A 17 -10.102 0.741 4.810 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -8.758 0.672 2.751 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -7.902 -0.063 4.128 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -8.648 -1.099 2.888 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -11.215 0.579 2.613 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -11.214 -1.196 2.751 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -12.161 -0.215 3.895 1.00 0.00 H new ATOM 259 N HIS A 18 -10.003 -2.245 8.422 1.00 0.00 N ATOM 260 CA HIS A 18 -9.844 -3.331 9.381 1.00 0.00 C ATOM 261 C HIS A 18 -9.260 -4.567 8.711 1.00 0.00 C ATOM 262 O HIS A 18 -9.794 -5.670 8.836 1.00 0.00 O ATOM 263 CB HIS A 18 -11.182 -3.678 10.019 1.00 0.00 C ATOM 264 CG HIS A 18 -11.455 -2.937 11.291 1.00 0.00 C ATOM 265 ND1 HIS A 18 -12.428 -1.967 11.404 1.00 0.00 N ATOM 266 CD2 HIS A 18 -10.877 -3.032 12.512 1.00 0.00 C ATOM 267 CE1 HIS A 18 -12.437 -1.496 12.638 1.00 0.00 C ATOM 268 NE2 HIS A 18 -11.507 -2.126 13.331 1.00 0.00 N ATOM 0 H HIS A 18 -9.416 -1.432 8.607 1.00 0.00 H new ATOM 0 HA HIS A 18 -9.155 -2.995 10.156 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -11.980 -3.465 9.307 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -11.211 -4.749 10.220 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -10.072 -3.696 12.790 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -13.094 -0.726 13.016 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -11.291 -1.966 14.315 1.00 0.00 H new ATOM 277 N ALA A 19 -8.164 -4.375 8.000 1.00 0.00 N ATOM 278 CA ALA A 19 -7.510 -5.463 7.307 1.00 0.00 C ATOM 279 C ALA A 19 -6.242 -5.005 6.621 1.00 0.00 C ATOM 280 O ALA A 19 -6.219 -3.973 5.948 1.00 0.00 O ATOM 281 CB ALA A 19 -8.438 -6.060 6.266 1.00 0.00 C ATOM 0 H ALA A 19 -7.708 -3.469 7.889 1.00 0.00 H new ATOM 0 HA ALA A 19 -7.254 -6.213 8.056 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -7.931 -6.878 5.753 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -9.336 -6.439 6.754 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.714 -5.293 5.542 1.00 0.00 H new ATOM 287 N CYS A 20 -5.200 -5.796 6.763 1.00 0.00 N ATOM 288 CA CYS A 20 -3.946 -5.491 6.101 1.00 0.00 C ATOM 289 C CYS A 20 -4.165 -5.614 4.598 1.00 0.00 C ATOM 290 O CYS A 20 -4.288 -6.713 4.059 1.00 0.00 O ATOM 291 CB CYS A 20 -2.811 -6.422 6.541 1.00 0.00 C ATOM 292 SG CYS A 20 -2.433 -6.392 8.322 1.00 0.00 S ATOM 0 H CYS A 20 -5.193 -6.647 7.325 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.645 -4.480 6.374 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.069 -7.442 6.257 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.909 -6.156 5.990 1.00 0.00 H new ATOM 297 N ILE A 21 -4.269 -4.470 3.951 1.00 0.00 N ATOM 298 CA ILE A 21 -4.538 -4.400 2.518 1.00 0.00 C ATOM 299 C ILE A 21 -3.341 -3.889 1.727 1.00 0.00 C ATOM 300 O ILE A 21 -2.621 -3.008 2.185 1.00 0.00 O ATOM 301 CB ILE A 21 -5.723 -3.453 2.283 1.00 0.00 C ATOM 302 CG1 ILE A 21 -6.988 -4.040 2.913 1.00 0.00 C ATOM 303 CG2 ILE A 21 -5.952 -3.165 0.801 1.00 0.00 C ATOM 304 CD1 ILE A 21 -8.148 -3.074 2.963 1.00 0.00 C ATOM 0 H ILE A 21 -4.170 -3.559 4.399 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.759 -5.410 2.173 1.00 0.00 H new ATOM 0 HB ILE A 21 -5.483 -2.502 2.758 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -7.287 -4.924 2.349 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -6.759 -4.371 3.926 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -6.801 -2.491 0.688 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -5.061 -2.700 0.379 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -6.158 -4.098 0.277 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -9.008 -3.562 3.422 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -7.869 -2.200 3.552 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -8.406 -2.762 1.951 1.00 0.00 H new ATOM 316 N PRO A 22 -3.121 -4.425 0.513 1.00 0.00 N ATOM 317 CA PRO A 22 -2.008 -4.000 -0.336 1.00 0.00 C ATOM 318 C PRO A 22 -2.186 -2.587 -0.880 1.00 0.00 C ATOM 319 O PRO A 22 -3.299 -2.161 -1.185 1.00 0.00 O ATOM 320 CB PRO A 22 -2.013 -5.021 -1.475 1.00 0.00 C ATOM 321 CG PRO A 22 -3.423 -5.491 -1.548 1.00 0.00 C ATOM 322 CD PRO A 22 -3.928 -5.486 -0.125 1.00 0.00 C ATOM 0 HA PRO A 22 -1.070 -3.967 0.219 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -1.696 -4.569 -2.415 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -1.330 -5.846 -1.272 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.023 -4.835 -2.179 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -3.481 -6.490 -1.981 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -4.994 -5.266 -0.076 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -3.780 -6.451 0.359 1.00 0.00 H new ATOM 330 N CYS A 23 -1.072 -1.871 -0.997 1.00 0.00 N ATOM 331 CA CYS A 23 -1.081 -0.499 -1.501 1.00 0.00 C ATOM 332 C CYS A 23 -0.811 -0.475 -3.003 1.00 0.00 C ATOM 333 O CYS A 23 -1.328 0.379 -3.722 1.00 0.00 O ATOM 334 CB CYS A 23 -0.030 0.351 -0.773 1.00 0.00 C ATOM 335 SG CYS A 23 0.470 -0.288 0.864 1.00 0.00 S ATOM 0 H CYS A 23 -0.146 -2.219 -0.748 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.069 -0.079 -1.313 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.856 0.428 -1.404 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.422 1.361 -0.649 1.00 0.00 H new ATOM 340 N GLN A 24 0.002 -1.419 -3.468 1.00 0.00 N ATOM 341 CA GLN A 24 0.350 -1.513 -4.885 1.00 0.00 C ATOM 342 C GLN A 24 -0.890 -1.448 -5.767 1.00 0.00 C ATOM 343 O GLN A 24 -0.970 -0.643 -6.693 1.00 0.00 O ATOM 344 CB GLN A 24 1.118 -2.810 -5.154 1.00 0.00 C ATOM 345 CG GLN A 24 1.441 -3.037 -6.622 1.00 0.00 C ATOM 346 CD GLN A 24 2.425 -2.021 -7.168 1.00 0.00 C ATOM 347 OE1 GLN A 24 3.617 -2.299 -7.293 1.00 0.00 O ATOM 348 NE2 GLN A 24 1.929 -0.833 -7.493 1.00 0.00 N ATOM 0 H GLN A 24 0.435 -2.133 -2.882 1.00 0.00 H new ATOM 0 HA GLN A 24 0.984 -0.661 -5.132 1.00 0.00 H new ATOM 0 HB2 GLN A 24 2.047 -2.796 -4.585 1.00 0.00 H new ATOM 0 HB3 GLN A 24 0.532 -3.652 -4.786 1.00 0.00 H new ATOM 0 HG2 GLN A 24 1.851 -4.039 -6.749 1.00 0.00 H new ATOM 0 HG3 GLN A 24 0.520 -2.994 -7.203 1.00 0.00 H new ATOM 0 HE21 GLN A 24 0.934 -0.646 -7.373 1.00 0.00 H new ATOM 0 HE22 GLN A 24 2.543 -0.108 -7.863 1.00 0.00 H new ATOM 357 N LEU A 25 -1.844 -2.309 -5.469 1.00 0.00 N ATOM 358 CA LEU A 25 -3.086 -2.375 -6.223 1.00 0.00 C ATOM 359 C LEU A 25 -3.943 -1.123 -6.018 1.00 0.00 C ATOM 360 O LEU A 25 -4.958 -0.945 -6.691 1.00 0.00 O ATOM 361 CB LEU A 25 -3.878 -3.623 -5.827 1.00 0.00 C ATOM 362 CG LEU A 25 -3.766 -4.796 -6.803 1.00 0.00 C ATOM 363 CD1 LEU A 25 -4.369 -4.430 -8.149 1.00 0.00 C ATOM 364 CD2 LEU A 25 -2.312 -5.216 -6.963 1.00 0.00 C ATOM 0 H LEU A 25 -1.783 -2.980 -4.703 1.00 0.00 H new ATOM 0 HA LEU A 25 -2.827 -2.430 -7.280 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -3.540 -3.953 -4.845 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -4.929 -3.352 -5.727 1.00 0.00 H new ATOM 0 HG LEU A 25 -4.325 -5.639 -6.396 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -4.280 -5.277 -8.830 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -5.421 -4.177 -8.020 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -3.839 -3.573 -8.564 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.249 -6.051 -7.660 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.731 -4.378 -7.348 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.913 -5.520 -5.996 1.00 0.00 H new ATOM 376 N ARG A 26 -3.542 -0.261 -5.085 1.00 0.00 N ATOM 377 CA ARG A 26 -4.294 0.958 -4.810 1.00 0.00 C ATOM 378 C ARG A 26 -3.483 2.213 -5.110 1.00 0.00 C ATOM 379 O ARG A 26 -3.988 3.332 -5.014 1.00 0.00 O ATOM 380 CB ARG A 26 -4.760 0.980 -3.356 1.00 0.00 C ATOM 381 CG ARG A 26 -5.323 -0.348 -2.874 1.00 0.00 C ATOM 382 CD ARG A 26 -6.773 -0.214 -2.438 1.00 0.00 C ATOM 383 NE ARG A 26 -7.667 -0.064 -3.584 1.00 0.00 N ATOM 384 CZ ARG A 26 -8.129 -1.084 -4.304 1.00 0.00 C ATOM 385 NH1 ARG A 26 -7.780 -2.329 -4.006 1.00 0.00 N ATOM 386 NH2 ARG A 26 -8.941 -0.857 -5.327 1.00 0.00 N ATOM 0 H ARG A 26 -2.707 -0.384 -4.512 1.00 0.00 H new ATOM 0 HA ARG A 26 -5.160 0.956 -5.471 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -3.921 1.261 -2.719 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -5.522 1.751 -3.239 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -5.249 -1.087 -3.672 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -4.724 -0.717 -2.041 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -7.063 -1.093 -1.862 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -6.877 0.648 -1.779 1.00 0.00 H new ATOM 0 HE ARG A 26 -7.954 0.878 -3.848 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -7.154 -2.509 -3.221 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -8.138 -3.106 -4.562 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -9.211 0.098 -5.562 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -9.296 -1.638 -5.880 1.00 0.00 H new ATOM 400 N CYS A 27 -2.233 2.018 -5.473 1.00 0.00 N ATOM 401 CA CYS A 27 -1.340 3.129 -5.792 1.00 0.00 C ATOM 402 C CYS A 27 -1.887 3.955 -6.958 1.00 0.00 C ATOM 403 O CYS A 27 -1.529 5.120 -7.124 1.00 0.00 O ATOM 404 CB CYS A 27 0.059 2.611 -6.129 1.00 0.00 C ATOM 405 SG CYS A 27 0.949 1.906 -4.704 1.00 0.00 S ATOM 0 H CYS A 27 -1.803 1.097 -5.557 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.278 3.772 -4.914 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.023 1.851 -6.906 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.648 3.429 -6.544 1.00 0.00 H new ATOM 410 N SER A 28 -2.750 3.340 -7.765 1.00 0.00 N ATOM 411 CA SER A 28 -3.335 4.004 -8.906 1.00 0.00 C ATOM 412 C SER A 28 -4.559 4.838 -8.522 1.00 0.00 C ATOM 413 O SER A 28 -5.321 5.269 -9.387 1.00 0.00 O ATOM 414 CB SER A 28 -3.710 2.983 -9.982 1.00 0.00 C ATOM 415 OG SER A 28 -2.928 3.163 -11.150 1.00 0.00 O ATOM 0 H SER A 28 -3.055 2.375 -7.640 1.00 0.00 H new ATOM 0 HA SER A 28 -2.584 4.687 -9.303 1.00 0.00 H new ATOM 0 HB2 SER A 28 -3.566 1.974 -9.596 1.00 0.00 H new ATOM 0 HB3 SER A 28 -4.767 3.082 -10.229 1.00 0.00 H new ATOM 0 HG SER A 28 -3.185 2.498 -11.822 1.00 0.00 H new ATOM 421 N SER A 29 -4.740 5.064 -7.226 1.00 0.00 N ATOM 422 CA SER A 29 -5.854 5.839 -6.728 1.00 0.00 C ATOM 423 C SER A 29 -5.390 6.715 -5.577 1.00 0.00 C ATOM 424 O SER A 29 -4.217 6.701 -5.204 1.00 0.00 O ATOM 425 CB SER A 29 -6.978 4.909 -6.267 1.00 0.00 C ATOM 426 OG SER A 29 -7.031 3.739 -7.066 1.00 0.00 O ATOM 0 H SER A 29 -4.117 4.713 -6.498 1.00 0.00 H new ATOM 0 HA SER A 29 -6.236 6.474 -7.528 1.00 0.00 H new ATOM 0 HB2 SER A 29 -6.822 4.634 -5.224 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.932 5.433 -6.320 1.00 0.00 H new ATOM 0 HG SER A 29 -7.756 3.160 -6.751 1.00 0.00 H new ATOM 432 N ASN A 30 -6.314 7.470 -5.023 1.00 0.00 N ATOM 433 CA ASN A 30 -6.018 8.347 -3.920 1.00 0.00 C ATOM 434 C ASN A 30 -5.589 7.531 -2.716 1.00 0.00 C ATOM 435 O ASN A 30 -4.438 7.597 -2.285 1.00 0.00 O ATOM 436 CB ASN A 30 -7.236 9.204 -3.573 1.00 0.00 C ATOM 437 CG ASN A 30 -7.704 10.043 -4.745 1.00 0.00 C ATOM 438 OD1 ASN A 30 -6.945 10.840 -5.296 1.00 0.00 O ATOM 439 ND2 ASN A 30 -8.963 9.868 -5.134 1.00 0.00 N ATOM 0 H ASN A 30 -7.288 7.491 -5.326 1.00 0.00 H new ATOM 0 HA ASN A 30 -5.204 9.011 -4.209 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -8.050 8.558 -3.244 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -6.990 9.858 -2.736 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -9.334 10.405 -5.918 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -9.558 9.196 -4.649 1.00 0.00 H new ATOM 446 N THR A 31 -6.535 6.751 -2.196 1.00 0.00 N ATOM 447 CA THR A 31 -6.299 5.880 -1.041 1.00 0.00 C ATOM 448 C THR A 31 -5.154 6.396 -0.173 1.00 0.00 C ATOM 449 O THR A 31 -4.012 5.967 -0.329 1.00 0.00 O ATOM 450 CB THR A 31 -5.993 4.456 -1.507 1.00 0.00 C ATOM 451 OG1 THR A 31 -5.804 3.595 -0.398 1.00 0.00 O ATOM 452 CG2 THR A 31 -4.760 4.360 -2.379 1.00 0.00 C ATOM 0 H THR A 31 -7.486 6.703 -2.561 1.00 0.00 H new ATOM 0 HA THR A 31 -7.207 5.879 -0.438 1.00 0.00 H new ATOM 0 HB THR A 31 -6.858 4.155 -2.098 1.00 0.00 H new ATOM 0 HG1 THR A 31 -5.611 2.689 -0.717 1.00 0.00 H new ATOM 0 HG21 THR A 31 -4.602 3.322 -2.673 1.00 0.00 H new ATOM 0 HG22 THR A 31 -4.896 4.973 -3.270 1.00 0.00 H new ATOM 0 HG23 THR A 31 -3.892 4.715 -1.823 1.00 0.00 H new ATOM 460 N PRO A 32 -5.445 7.331 0.749 1.00 0.00 N ATOM 461 CA PRO A 32 -4.435 7.914 1.639 1.00 0.00 C ATOM 462 C PRO A 32 -3.406 6.888 2.108 1.00 0.00 C ATOM 463 O PRO A 32 -3.623 6.169 3.083 1.00 0.00 O ATOM 464 CB PRO A 32 -5.281 8.427 2.798 1.00 0.00 C ATOM 465 CG PRO A 32 -6.537 8.888 2.138 1.00 0.00 C ATOM 466 CD PRO A 32 -6.786 7.900 0.997 1.00 0.00 C ATOM 0 HA PRO A 32 -3.836 8.685 1.154 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -5.477 7.643 3.529 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -4.785 9.240 3.328 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -7.370 8.894 2.841 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -6.431 9.905 1.760 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -7.505 7.131 1.279 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -7.183 8.398 0.112 1.00 0.00 H new ATOM 474 N PRO A 33 -2.271 6.797 1.390 1.00 0.00 N ATOM 475 CA PRO A 33 -1.202 5.860 1.686 1.00 0.00 C ATOM 476 C PRO A 33 -0.084 6.470 2.502 1.00 0.00 C ATOM 477 O PRO A 33 0.994 6.748 1.987 1.00 0.00 O ATOM 478 CB PRO A 33 -0.710 5.496 0.287 1.00 0.00 C ATOM 479 CG PRO A 33 -0.969 6.713 -0.556 1.00 0.00 C ATOM 480 CD PRO A 33 -1.939 7.595 0.202 1.00 0.00 C ATOM 0 HA PRO A 33 -1.540 5.018 2.290 1.00 0.00 H new ATOM 0 HB2 PRO A 33 0.350 5.243 0.297 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -1.241 4.628 -0.103 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -0.040 7.247 -0.754 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -1.385 6.428 -1.522 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -1.487 8.549 0.473 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -2.825 7.819 -0.391 1.00 0.00 H new ATOM 488 N LEU A 34 -0.342 6.664 3.782 1.00 0.00 N ATOM 489 CA LEU A 34 0.672 7.233 4.662 1.00 0.00 C ATOM 490 C LEU A 34 1.824 6.249 4.858 1.00 0.00 C ATOM 491 O LEU A 34 2.988 6.620 4.709 1.00 0.00 O ATOM 492 CB LEU A 34 0.074 7.670 6.008 1.00 0.00 C ATOM 493 CG LEU A 34 -1.230 8.466 5.912 1.00 0.00 C ATOM 494 CD1 LEU A 34 -1.668 8.936 7.290 1.00 0.00 C ATOM 495 CD2 LEU A 34 -1.066 9.650 4.971 1.00 0.00 C ATOM 0 H LEU A 34 -1.229 6.441 4.234 1.00 0.00 H new ATOM 0 HA LEU A 34 1.067 8.129 4.183 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.105 6.782 6.614 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.812 8.274 6.537 1.00 0.00 H new ATOM 0 HG LEU A 34 -2.003 7.813 5.508 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -2.597 9.500 7.204 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -1.827 8.072 7.936 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -0.895 9.573 7.720 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -2.003 10.203 4.916 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -0.279 10.305 5.344 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -0.798 9.291 3.977 1.00 0.00 H new ATOM 507 N THR A 35 1.510 4.990 5.160 1.00 0.00 N ATOM 508 CA THR A 35 2.539 3.983 5.328 1.00 0.00 C ATOM 509 C THR A 35 2.867 3.336 3.983 1.00 0.00 C ATOM 510 O THR A 35 3.688 2.421 3.910 1.00 0.00 O ATOM 511 CB THR A 35 2.086 2.917 6.328 1.00 0.00 C ATOM 512 OG1 THR A 35 3.126 1.987 6.573 1.00 0.00 O ATOM 513 CG2 THR A 35 0.873 2.140 5.866 1.00 0.00 C ATOM 0 H THR A 35 0.557 4.651 5.291 1.00 0.00 H new ATOM 0 HA THR A 35 3.436 4.465 5.716 1.00 0.00 H new ATOM 0 HB THR A 35 1.823 3.463 7.234 1.00 0.00 H new ATOM 0 HG1 THR A 35 3.723 1.951 5.796 1.00 0.00 H new ATOM 0 HG21 THR A 35 0.605 1.401 6.621 1.00 0.00 H new ATOM 0 HG22 THR A 35 0.038 2.824 5.716 1.00 0.00 H new ATOM 0 HG23 THR A 35 1.101 1.634 4.928 1.00 0.00 H new ATOM 521 N CYS A 36 2.219 3.814 2.914 1.00 0.00 N ATOM 522 CA CYS A 36 2.453 3.267 1.583 1.00 0.00 C ATOM 523 C CYS A 36 2.999 4.322 0.621 1.00 0.00 C ATOM 524 O CYS A 36 3.440 3.994 -0.481 1.00 0.00 O ATOM 525 CB CYS A 36 1.165 2.662 1.022 1.00 0.00 C ATOM 526 SG CYS A 36 0.444 1.351 2.061 1.00 0.00 S ATOM 0 H CYS A 36 1.536 4.571 2.949 1.00 0.00 H new ATOM 0 HA CYS A 36 3.206 2.485 1.680 1.00 0.00 H new ATOM 0 HB2 CYS A 36 0.429 3.456 0.895 1.00 0.00 H new ATOM 0 HB3 CYS A 36 1.369 2.255 0.032 1.00 0.00 H new ATOM 531 N GLN A 37 2.967 5.586 1.034 1.00 0.00 N ATOM 532 CA GLN A 37 3.460 6.675 0.197 1.00 0.00 C ATOM 533 C GLN A 37 4.865 6.378 -0.303 1.00 0.00 C ATOM 534 O GLN A 37 5.245 6.782 -1.400 1.00 0.00 O ATOM 535 CB GLN A 37 3.458 7.991 0.983 1.00 0.00 C ATOM 536 CG GLN A 37 3.088 9.214 0.156 1.00 0.00 C ATOM 537 CD GLN A 37 1.864 8.996 -0.712 1.00 0.00 C ATOM 538 OE1 GLN A 37 1.961 8.473 -1.823 1.00 0.00 O ATOM 539 NE2 GLN A 37 0.702 9.398 -0.210 1.00 0.00 N ATOM 0 H GLN A 37 2.606 5.881 1.941 1.00 0.00 H new ATOM 0 HA GLN A 37 2.796 6.769 -0.663 1.00 0.00 H new ATOM 0 HB2 GLN A 37 2.758 7.903 1.814 1.00 0.00 H new ATOM 0 HB3 GLN A 37 4.447 8.144 1.415 1.00 0.00 H new ATOM 0 HG2 GLN A 37 2.907 10.056 0.824 1.00 0.00 H new ATOM 0 HG3 GLN A 37 3.932 9.486 -0.478 1.00 0.00 H new ATOM 0 HE21 GLN A 37 0.667 9.827 0.715 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -0.155 9.278 -0.749 1.00 0.00 H new ATOM 548 N ARG A 38 5.632 5.674 0.511 1.00 0.00 N ATOM 549 CA ARG A 38 7.000 5.323 0.155 1.00 0.00 C ATOM 550 C ARG A 38 7.020 4.212 -0.894 1.00 0.00 C ATOM 551 O ARG A 38 7.892 4.180 -1.760 1.00 0.00 O ATOM 552 CB ARG A 38 7.799 4.936 1.415 1.00 0.00 C ATOM 553 CG ARG A 38 8.000 3.436 1.641 1.00 0.00 C ATOM 554 CD ARG A 38 9.462 3.045 1.502 1.00 0.00 C ATOM 555 NE ARG A 38 10.232 3.415 2.688 1.00 0.00 N ATOM 556 CZ ARG A 38 10.211 2.730 3.830 1.00 0.00 C ATOM 557 NH1 ARG A 38 9.471 1.632 3.940 1.00 0.00 N ATOM 558 NH2 ARG A 38 10.933 3.141 4.863 1.00 0.00 N ATOM 0 H ARG A 38 5.332 5.333 1.424 1.00 0.00 H new ATOM 0 HA ARG A 38 7.482 6.194 -0.289 1.00 0.00 H new ATOM 0 HB2 ARG A 38 8.779 5.411 1.361 1.00 0.00 H new ATOM 0 HB3 ARG A 38 7.291 5.351 2.286 1.00 0.00 H new ATOM 0 HG2 ARG A 38 7.642 3.165 2.634 1.00 0.00 H new ATOM 0 HG3 ARG A 38 7.402 2.875 0.923 1.00 0.00 H new ATOM 0 HD2 ARG A 38 9.538 1.970 1.339 1.00 0.00 H new ATOM 0 HD3 ARG A 38 9.888 3.532 0.624 1.00 0.00 H new ATOM 0 HE ARG A 38 10.820 4.247 2.638 1.00 0.00 H new ATOM 0 HH11 ARG A 38 8.915 1.310 3.148 1.00 0.00 H new ATOM 0 HH12 ARG A 38 9.459 1.111 4.817 1.00 0.00 H new ATOM 0 HH21 ARG A 38 11.505 3.982 4.783 1.00 0.00 H new ATOM 0 HH22 ARG A 38 10.917 2.616 5.738 1.00 0.00 H new ATOM 572 N TYR A 39 6.051 3.304 -0.814 1.00 0.00 N ATOM 573 CA TYR A 39 5.967 2.196 -1.752 1.00 0.00 C ATOM 574 C TYR A 39 5.295 2.614 -3.050 1.00 0.00 C ATOM 575 O TYR A 39 5.756 2.260 -4.134 1.00 0.00 O ATOM 576 CB TYR A 39 5.224 1.010 -1.120 1.00 0.00 C ATOM 577 CG TYR A 39 5.644 -0.331 -1.683 1.00 0.00 C ATOM 578 CD1 TYR A 39 6.926 -0.825 -1.473 1.00 0.00 C ATOM 579 CD2 TYR A 39 4.766 -1.092 -2.445 1.00 0.00 C ATOM 580 CE1 TYR A 39 7.321 -2.036 -2.009 1.00 0.00 C ATOM 581 CE2 TYR A 39 5.153 -2.307 -2.979 1.00 0.00 C ATOM 582 CZ TYR A 39 6.431 -2.772 -2.761 1.00 0.00 C ATOM 583 OH TYR A 39 6.821 -3.978 -3.297 1.00 0.00 O ATOM 0 H TYR A 39 5.315 3.316 -0.108 1.00 0.00 H new ATOM 0 HA TYR A 39 6.985 1.886 -1.990 1.00 0.00 H new ATOM 0 HB2 TYR A 39 5.397 1.014 -0.044 1.00 0.00 H new ATOM 0 HB3 TYR A 39 4.152 1.140 -1.271 1.00 0.00 H new ATOM 0 HD1 TYR A 39 7.625 -0.253 -0.881 1.00 0.00 H new ATOM 0 HD2 TYR A 39 3.765 -0.728 -2.623 1.00 0.00 H new ATOM 0 HE1 TYR A 39 8.322 -2.404 -1.839 1.00 0.00 H new ATOM 0 HE2 TYR A 39 4.456 -2.889 -3.564 1.00 0.00 H new ATOM 0 HH TYR A 39 6.075 -4.370 -3.798 1.00 0.00 H new ATOM 593 N CYS A 40 4.215 3.376 -2.946 1.00 0.00 N ATOM 594 CA CYS A 40 3.516 3.835 -4.139 1.00 0.00 C ATOM 595 C CYS A 40 4.411 4.771 -4.934 1.00 0.00 C ATOM 596 O CYS A 40 4.494 4.668 -6.158 1.00 0.00 O ATOM 597 CB CYS A 40 2.193 4.519 -3.780 1.00 0.00 C ATOM 598 SG CYS A 40 0.867 3.366 -3.295 1.00 0.00 S ATOM 0 H CYS A 40 3.809 3.686 -2.063 1.00 0.00 H new ATOM 0 HA CYS A 40 3.278 2.967 -4.754 1.00 0.00 H new ATOM 0 HB2 CYS A 40 2.368 5.219 -2.963 1.00 0.00 H new ATOM 0 HB3 CYS A 40 1.856 5.105 -4.635 1.00 0.00 H new ATOM 603 N ASN A 41 5.107 5.664 -4.237 1.00 0.00 N ATOM 604 CA ASN A 41 6.014 6.578 -4.905 1.00 0.00 C ATOM 605 C ASN A 41 7.231 5.820 -5.421 1.00 0.00 C ATOM 606 O ASN A 41 7.985 6.321 -6.256 1.00 0.00 O ATOM 607 CB ASN A 41 6.418 7.740 -3.980 1.00 0.00 C ATOM 608 CG ASN A 41 7.820 7.607 -3.409 1.00 0.00 C ATOM 609 OD1 ASN A 41 8.630 8.531 -3.499 1.00 0.00 O ATOM 610 ND2 ASN A 41 8.112 6.456 -2.820 1.00 0.00 N ATOM 0 H ASN A 41 5.059 5.770 -3.224 1.00 0.00 H new ATOM 0 HA ASN A 41 5.499 7.018 -5.759 1.00 0.00 H new ATOM 0 HB2 ASN A 41 6.349 8.676 -4.535 1.00 0.00 H new ATOM 0 HB3 ASN A 41 5.705 7.803 -3.158 1.00 0.00 H new ATOM 0 HD21 ASN A 41 9.038 6.309 -2.419 1.00 0.00 H new ATOM 0 HD22 ASN A 41 7.410 5.717 -2.768 1.00 0.00 H new ATOM 617 N ALA A 42 7.404 4.598 -4.928 1.00 0.00 N ATOM 618 CA ALA A 42 8.510 3.756 -5.351 1.00 0.00 C ATOM 619 C ALA A 42 8.015 2.625 -6.241 1.00 0.00 C ATOM 620 O ALA A 42 8.659 1.584 -6.370 1.00 0.00 O ATOM 621 CB ALA A 42 9.262 3.208 -4.148 1.00 0.00 C ATOM 0 H ALA A 42 6.790 4.171 -4.234 1.00 0.00 H new ATOM 0 HA ALA A 42 9.201 4.367 -5.931 1.00 0.00 H new ATOM 0 HB1 ALA A 42 10.086 2.581 -4.489 1.00 0.00 H new ATOM 0 HB2 ALA A 42 9.656 4.035 -3.558 1.00 0.00 H new ATOM 0 HB3 ALA A 42 8.584 2.615 -3.534 1.00 0.00 H new ATOM 627 N SER A 43 6.862 2.850 -6.856 1.00 0.00 N ATOM 628 CA SER A 43 6.254 1.876 -7.747 1.00 0.00 C ATOM 629 C SER A 43 6.010 2.489 -9.125 1.00 0.00 C ATOM 630 O SER A 43 6.228 1.844 -10.150 1.00 0.00 O ATOM 631 CB SER A 43 4.939 1.364 -7.160 1.00 0.00 C ATOM 632 OG SER A 43 5.150 0.211 -6.364 1.00 0.00 O ATOM 0 H SER A 43 6.325 3.711 -6.751 1.00 0.00 H new ATOM 0 HA SER A 43 6.940 1.036 -7.856 1.00 0.00 H new ATOM 0 HB2 SER A 43 4.477 2.146 -6.557 1.00 0.00 H new ATOM 0 HB3 SER A 43 4.244 1.131 -7.966 1.00 0.00 H new ATOM 0 HG SER A 43 4.641 -0.540 -6.735 1.00 0.00 H new ATOM 638 N VAL A 44 5.559 3.740 -9.137 1.00 0.00 N ATOM 639 CA VAL A 44 5.288 4.449 -10.384 1.00 0.00 C ATOM 640 C VAL A 44 4.173 3.773 -11.175 1.00 0.00 C ATOM 641 O VAL A 44 4.372 3.355 -12.317 1.00 0.00 O ATOM 642 CB VAL A 44 6.551 4.542 -11.265 1.00 0.00 C ATOM 643 CG1 VAL A 44 6.297 5.427 -12.477 1.00 0.00 C ATOM 644 CG2 VAL A 44 7.730 5.060 -10.457 1.00 0.00 C ATOM 0 H VAL A 44 5.373 4.285 -8.295 1.00 0.00 H new ATOM 0 HA VAL A 44 4.971 5.456 -10.111 1.00 0.00 H new ATOM 0 HB VAL A 44 6.795 3.541 -11.621 1.00 0.00 H new ATOM 0 HG11 VAL A 44 7.200 5.479 -13.085 1.00 0.00 H new ATOM 0 HG12 VAL A 44 5.484 5.008 -13.070 1.00 0.00 H new ATOM 0 HG13 VAL A 44 6.025 6.429 -12.145 1.00 0.00 H new ATOM 0 HG21 VAL A 44 8.611 5.118 -11.096 1.00 0.00 H new ATOM 0 HG22 VAL A 44 7.497 6.051 -10.068 1.00 0.00 H new ATOM 0 HG23 VAL A 44 7.928 4.382 -9.627 1.00 0.00 H new