USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 159 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 15 CYS SG : rot -147:sc= -0.508 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= 0.141 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.49 K(o=-5.2,f=-4) USER MOD Set 1.4: A 32 GLN : amide:sc= -3.31! K(o=-5.2!,f=-2.1) USER MOD Set 2.1: A 24 THR OG1 : rot 115:sc= 0.0403 USER MOD Set 2.2: A 26 SER OG : rot 180:sc= 0.0281 USER MOD Set 2.3: A 27 GLN : amide:sc= 0 X(o=0.068,f=-0.15) USER MOD Single : A 11 LYS NZ :NH3+ -152:sc= -0.999 (180deg=-1.99!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.742 K(o=-0.74,f=-3.6!) USER MOD Single : A 28 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 83:sc= 0.0353 USER MOD ----------------------------------------------------------------- ATOM 99 N LYS A 11 -2.528 -10.278 -2.607 1.00 0.00 N ATOM 100 CA LYS A 11 -3.391 -9.108 -2.498 1.00 0.00 C ATOM 101 C LYS A 11 -3.743 -8.561 -3.878 1.00 0.00 C ATOM 102 O LYS A 11 -3.065 -8.831 -4.870 1.00 0.00 O ATOM 103 CB LYS A 11 -2.708 -8.020 -1.666 1.00 0.00 C ATOM 104 CG LYS A 11 -2.948 -8.156 -0.173 1.00 0.00 C ATOM 105 CD LYS A 11 -1.867 -7.455 0.632 1.00 0.00 C ATOM 106 CE LYS A 11 -2.031 -7.707 2.124 1.00 0.00 C ATOM 107 NZ LYS A 11 -0.724 -7.687 2.836 1.00 0.00 N ATOM 0 HA LYS A 11 -4.312 -9.412 -2.001 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.635 -8.048 -1.857 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.065 -7.044 -1.996 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.921 -7.735 0.080 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.977 -9.212 0.097 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.887 -7.805 0.308 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.904 -6.383 0.437 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.689 -6.949 2.550 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.514 -8.672 2.279 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.778 -8.294 3.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.022 -8.040 2.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.501 -6.713 3.125 1.00 0.00 H new ATOM 121 N PRO A 12 -4.826 -7.774 -3.945 1.00 0.00 N ATOM 122 CA PRO A 12 -5.291 -7.171 -5.198 1.00 0.00 C ATOM 123 C PRO A 12 -4.348 -6.084 -5.703 1.00 0.00 C ATOM 124 O PRO A 12 -4.381 -5.717 -6.878 1.00 0.00 O ATOM 125 CB PRO A 12 -6.648 -6.571 -4.822 1.00 0.00 C ATOM 126 CG PRO A 12 -6.557 -6.321 -3.356 1.00 0.00 C ATOM 127 CD PRO A 12 -5.681 -7.411 -2.803 1.00 0.00 C ATOM 0 HA PRO A 12 -5.342 -7.900 -6.007 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.839 -5.648 -5.370 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.463 -7.256 -5.057 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.131 -5.338 -3.154 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.544 -6.342 -2.895 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.092 -7.062 -1.955 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.268 -8.261 -2.455 1.00 0.00 H new ATOM 135 N PHE A 13 -3.510 -5.573 -4.808 1.00 0.00 N ATOM 136 CA PHE A 13 -2.558 -4.526 -5.163 1.00 0.00 C ATOM 137 C PHE A 13 -1.326 -4.583 -4.264 1.00 0.00 C ATOM 138 O PHE A 13 -1.401 -4.296 -3.069 1.00 0.00 O ATOM 139 CB PHE A 13 -3.218 -3.150 -5.056 1.00 0.00 C ATOM 140 CG PHE A 13 -4.395 -2.976 -5.973 1.00 0.00 C ATOM 141 CD1 PHE A 13 -5.625 -3.529 -5.654 1.00 0.00 C ATOM 142 CD2 PHE A 13 -4.271 -2.260 -7.153 1.00 0.00 C ATOM 143 CE1 PHE A 13 -6.709 -3.371 -6.497 1.00 0.00 C ATOM 144 CE2 PHE A 13 -5.352 -2.099 -7.999 1.00 0.00 C ATOM 145 CZ PHE A 13 -6.573 -2.654 -7.670 1.00 0.00 C ATOM 0 H PHE A 13 -3.470 -5.866 -3.832 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.242 -4.691 -6.193 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.542 -2.991 -4.028 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.477 -2.382 -5.279 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -5.738 -4.089 -4.737 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.319 -1.823 -7.415 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -7.662 -3.808 -6.239 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -5.242 -1.540 -8.916 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.420 -2.528 -8.328 1.00 0.00 H new ATOM 155 N LYS A 14 -0.192 -4.957 -4.847 1.00 0.00 N ATOM 156 CA LYS A 14 1.057 -5.052 -4.102 1.00 0.00 C ATOM 157 C LYS A 14 2.167 -4.273 -4.799 1.00 0.00 C ATOM 158 O LYS A 14 2.138 -4.084 -6.015 1.00 0.00 O ATOM 159 CB LYS A 14 1.470 -6.517 -3.944 1.00 0.00 C ATOM 160 CG LYS A 14 1.259 -7.348 -5.198 1.00 0.00 C ATOM 161 CD LYS A 14 1.133 -8.827 -4.873 1.00 0.00 C ATOM 162 CE LYS A 14 1.567 -9.694 -6.045 1.00 0.00 C ATOM 163 NZ LYS A 14 1.471 -11.145 -5.726 1.00 0.00 N ATOM 0 H LYS A 14 -0.113 -5.199 -5.835 1.00 0.00 H new ATOM 0 HA LYS A 14 0.896 -4.617 -3.115 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.522 -6.561 -3.662 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.902 -6.959 -3.125 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.360 -7.010 -5.712 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.094 -7.195 -5.882 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.742 -9.062 -4.000 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.100 -9.057 -4.612 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.945 -9.471 -6.912 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.594 -9.449 -6.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.775 -11.702 -6.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.084 -11.363 -4.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.487 -11.384 -5.491 1.00 0.00 H new ATOM 177 N CYS A 15 3.146 -3.823 -4.021 1.00 0.00 N ATOM 178 CA CYS A 15 4.267 -3.065 -4.563 1.00 0.00 C ATOM 179 C CYS A 15 5.094 -3.923 -5.516 1.00 0.00 C ATOM 180 O CYS A 15 5.184 -5.139 -5.352 1.00 0.00 O ATOM 181 CB CYS A 15 5.153 -2.543 -3.430 1.00 0.00 C ATOM 182 SG CYS A 15 6.456 -1.392 -3.974 1.00 0.00 S ATOM 0 H CYS A 15 3.185 -3.970 -3.012 1.00 0.00 H new ATOM 0 HA CYS A 15 3.865 -2.219 -5.120 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.525 -2.042 -2.694 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.619 -3.391 -2.928 1.00 0.00 H new ATOM 0 HG CYS A 15 7.506 -1.539 -3.222 1.00 0.00 H new ATOM 187 N GLU A 16 5.697 -3.280 -6.512 1.00 0.00 N ATOM 188 CA GLU A 16 6.516 -3.984 -7.491 1.00 0.00 C ATOM 189 C GLU A 16 7.980 -4.005 -7.061 1.00 0.00 C ATOM 190 O GLU A 16 8.755 -4.852 -7.504 1.00 0.00 O ATOM 191 CB GLU A 16 6.386 -3.326 -8.866 1.00 0.00 C ATOM 192 CG GLU A 16 7.426 -2.249 -9.125 1.00 0.00 C ATOM 193 CD GLU A 16 7.001 -1.277 -10.209 1.00 0.00 C ATOM 194 OE1 GLU A 16 6.667 -1.736 -11.321 1.00 0.00 O ATOM 195 OE2 GLU A 16 7.003 -0.056 -9.944 1.00 0.00 O ATOM 0 H GLU A 16 5.633 -2.273 -6.661 1.00 0.00 H new ATOM 0 HA GLU A 16 6.159 -5.012 -7.553 1.00 0.00 H new ATOM 0 HB2 GLU A 16 6.470 -4.093 -9.636 1.00 0.00 H new ATOM 0 HB3 GLU A 16 5.392 -2.889 -8.958 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.612 -1.700 -8.202 1.00 0.00 H new ATOM 0 HG3 GLU A 16 8.367 -2.719 -9.412 1.00 0.00 H new ATOM 202 N GLU A 17 8.350 -3.067 -6.195 1.00 0.00 N ATOM 203 CA GLU A 17 9.721 -2.977 -5.707 1.00 0.00 C ATOM 204 C GLU A 17 10.012 -4.083 -4.696 1.00 0.00 C ATOM 205 O GLU A 17 10.889 -4.921 -4.911 1.00 0.00 O ATOM 206 CB GLU A 17 9.970 -1.609 -5.068 1.00 0.00 C ATOM 207 CG GLU A 17 10.150 -0.489 -6.079 1.00 0.00 C ATOM 208 CD GLU A 17 11.146 -0.840 -7.167 1.00 0.00 C ATOM 209 OE1 GLU A 17 12.301 -1.173 -6.829 1.00 0.00 O ATOM 210 OE2 GLU A 17 10.771 -0.781 -8.357 1.00 0.00 O ATOM 0 H GLU A 17 7.720 -2.359 -5.817 1.00 0.00 H new ATOM 0 HA GLU A 17 10.391 -3.100 -6.558 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.133 -1.365 -4.413 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.859 -1.667 -4.440 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.187 -0.257 -6.534 1.00 0.00 H new ATOM 0 HG3 GLU A 17 10.484 0.411 -5.563 1.00 0.00 H new ATOM 217 N CYS A 18 9.272 -4.078 -3.593 1.00 0.00 N ATOM 218 CA CYS A 18 9.449 -5.079 -2.548 1.00 0.00 C ATOM 219 C CYS A 18 8.344 -6.130 -2.608 1.00 0.00 C ATOM 220 O CYS A 18 8.615 -7.330 -2.638 1.00 0.00 O ATOM 221 CB CYS A 18 9.460 -4.412 -1.171 1.00 0.00 C ATOM 222 SG CYS A 18 8.063 -3.279 -0.883 1.00 0.00 S ATOM 0 H CYS A 18 8.543 -3.391 -3.399 1.00 0.00 H new ATOM 0 HA CYS A 18 10.406 -5.574 -2.712 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.450 -5.186 -0.404 1.00 0.00 H new ATOM 0 HB3 CYS A 18 10.392 -3.859 -1.054 1.00 0.00 H new ATOM 0 HG CYS A 18 8.159 -2.766 0.308 1.00 0.00 H new ATOM 227 N GLY A 19 7.097 -5.669 -2.624 1.00 0.00 N ATOM 228 CA GLY A 19 5.970 -6.582 -2.681 1.00 0.00 C ATOM 229 C GLY A 19 4.968 -6.335 -1.570 1.00 0.00 C ATOM 230 O GLY A 19 4.202 -7.226 -1.205 1.00 0.00 O ATOM 0 H GLY A 19 6.847 -4.680 -2.599 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.472 -6.480 -3.645 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.333 -7.608 -2.617 1.00 0.00 H new ATOM 234 N LYS A 20 4.974 -5.121 -1.030 1.00 0.00 N ATOM 235 CA LYS A 20 4.059 -4.758 0.046 1.00 0.00 C ATOM 236 C LYS A 20 2.634 -5.189 -0.282 1.00 0.00 C ATOM 237 O LYS A 20 2.355 -5.657 -1.385 1.00 0.00 O ATOM 238 CB LYS A 20 4.103 -3.248 0.293 1.00 0.00 C ATOM 239 CG LYS A 20 3.971 -2.866 1.757 1.00 0.00 C ATOM 240 CD LYS A 20 5.330 -2.741 2.425 1.00 0.00 C ATOM 241 CE LYS A 20 5.223 -2.877 3.936 1.00 0.00 C ATOM 242 NZ LYS A 20 6.562 -2.953 4.583 1.00 0.00 N ATOM 0 H LYS A 20 5.602 -4.372 -1.320 1.00 0.00 H new ATOM 0 HA LYS A 20 4.377 -5.277 0.950 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.042 -2.853 -0.094 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.301 -2.773 -0.271 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.435 -1.920 1.840 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.376 -3.616 2.278 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.000 -3.508 2.036 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.772 -1.776 2.176 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.673 -2.027 4.339 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.650 -3.772 4.180 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.445 -3.045 5.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.078 -3.779 4.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.099 -2.088 4.371 1.00 0.00 H new ATOM 256 N GLY A 21 1.733 -5.026 0.682 1.00 0.00 N ATOM 257 CA GLY A 21 0.347 -5.402 0.475 1.00 0.00 C ATOM 258 C GLY A 21 -0.604 -4.236 0.661 1.00 0.00 C ATOM 259 O GLY A 21 -0.460 -3.451 1.598 1.00 0.00 O ATOM 0 H GLY A 21 1.939 -4.640 1.603 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.230 -5.806 -0.531 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.082 -6.198 1.171 1.00 0.00 H new ATOM 263 N PHE A 22 -1.578 -4.121 -0.235 1.00 0.00 N ATOM 264 CA PHE A 22 -2.556 -3.040 -0.167 1.00 0.00 C ATOM 265 C PHE A 22 -3.889 -3.475 -0.769 1.00 0.00 C ATOM 266 O PHE A 22 -3.982 -4.521 -1.411 1.00 0.00 O ATOM 267 CB PHE A 22 -2.031 -1.803 -0.899 1.00 0.00 C ATOM 268 CG PHE A 22 -0.634 -1.421 -0.505 1.00 0.00 C ATOM 269 CD1 PHE A 22 -0.374 -0.889 0.748 1.00 0.00 C ATOM 270 CD2 PHE A 22 0.421 -1.592 -1.387 1.00 0.00 C ATOM 271 CE1 PHE A 22 0.911 -0.536 1.115 1.00 0.00 C ATOM 272 CE2 PHE A 22 1.708 -1.242 -1.025 1.00 0.00 C ATOM 273 CZ PHE A 22 1.953 -0.712 0.226 1.00 0.00 C ATOM 0 H PHE A 22 -1.712 -4.762 -1.017 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.715 -2.792 0.882 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.059 -1.987 -1.973 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.698 -0.964 -0.702 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.186 -0.748 1.446 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.235 -2.003 -2.368 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.100 -0.123 2.095 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.522 -1.383 -1.721 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.958 -0.435 0.509 1.00 0.00 H new ATOM 283 N TYR A 23 -4.919 -2.663 -0.557 1.00 0.00 N ATOM 284 CA TYR A 23 -6.248 -2.963 -1.076 1.00 0.00 C ATOM 285 C TYR A 23 -6.686 -1.915 -2.093 1.00 0.00 C ATOM 286 O TYR A 23 -7.415 -2.215 -3.040 1.00 0.00 O ATOM 287 CB TYR A 23 -7.261 -3.034 0.069 1.00 0.00 C ATOM 288 CG TYR A 23 -7.415 -4.418 0.656 1.00 0.00 C ATOM 289 CD1 TYR A 23 -6.362 -5.324 0.636 1.00 0.00 C ATOM 290 CD2 TYR A 23 -8.615 -4.821 1.230 1.00 0.00 C ATOM 291 CE1 TYR A 23 -6.498 -6.591 1.171 1.00 0.00 C ATOM 292 CE2 TYR A 23 -8.760 -6.085 1.769 1.00 0.00 C ATOM 293 CZ TYR A 23 -7.699 -6.966 1.737 1.00 0.00 C ATOM 294 OH TYR A 23 -7.840 -8.226 2.271 1.00 0.00 O ATOM 0 H TYR A 23 -4.859 -1.792 -0.029 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.205 -3.931 -1.576 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -6.955 -2.346 0.857 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -8.231 -2.692 -0.293 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -5.420 -5.033 0.194 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -9.448 -4.134 1.255 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -5.669 -7.283 1.146 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -9.699 -6.382 2.213 1.00 0.00 H new ATOM 0 HH TYR A 23 -8.746 -8.330 2.630 1.00 0.00 H new ATOM 304 N THR A 24 -6.235 -0.680 -1.892 1.00 0.00 N ATOM 305 CA THR A 24 -6.580 0.415 -2.790 1.00 0.00 C ATOM 306 C THR A 24 -5.351 0.918 -3.540 1.00 0.00 C ATOM 307 O THR A 24 -4.283 1.088 -2.955 1.00 0.00 O ATOM 308 CB THR A 24 -7.217 1.590 -2.025 1.00 0.00 C ATOM 309 OG1 THR A 24 -6.308 2.079 -1.033 1.00 0.00 O ATOM 310 CG2 THR A 24 -8.518 1.162 -1.362 1.00 0.00 C ATOM 0 H THR A 24 -5.630 -0.414 -1.115 1.00 0.00 H new ATOM 0 HA THR A 24 -7.303 0.022 -3.504 1.00 0.00 H new ATOM 0 HB THR A 24 -7.436 2.384 -2.739 1.00 0.00 H new ATOM 0 HG1 THR A 24 -6.040 2.995 -1.258 1.00 0.00 H new ATOM 0 HG21 THR A 24 -8.950 2.008 -0.828 1.00 0.00 H new ATOM 0 HG22 THR A 24 -9.218 0.818 -2.123 1.00 0.00 H new ATOM 0 HG23 THR A 24 -8.319 0.353 -0.660 1.00 0.00 H new ATOM 318 N ASN A 25 -5.512 1.156 -4.837 1.00 0.00 N ATOM 319 CA ASN A 25 -4.415 1.640 -5.667 1.00 0.00 C ATOM 320 C ASN A 25 -3.736 2.845 -5.022 1.00 0.00 C ATOM 321 O ASN A 25 -2.509 2.915 -4.951 1.00 0.00 O ATOM 322 CB ASN A 25 -4.927 2.014 -7.059 1.00 0.00 C ATOM 323 CG ASN A 25 -4.070 3.073 -7.726 1.00 0.00 C ATOM 324 OD1 ASN A 25 -4.072 4.235 -7.320 1.00 0.00 O ATOM 325 ND2 ASN A 25 -3.332 2.675 -8.756 1.00 0.00 N ATOM 0 H ASN A 25 -6.391 1.022 -5.336 1.00 0.00 H new ATOM 0 HA ASN A 25 -3.682 0.839 -5.760 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -4.951 1.123 -7.686 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -5.952 2.376 -6.981 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -2.736 3.343 -9.244 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -3.361 1.701 -9.059 1.00 0.00 H new ATOM 332 N SER A 26 -4.543 3.791 -4.553 1.00 0.00 N ATOM 333 CA SER A 26 -4.021 4.995 -3.917 1.00 0.00 C ATOM 334 C SER A 26 -2.970 4.643 -2.868 1.00 0.00 C ATOM 335 O SER A 26 -1.945 5.314 -2.754 1.00 0.00 O ATOM 336 CB SER A 26 -5.158 5.789 -3.270 1.00 0.00 C ATOM 337 OG SER A 26 -5.751 5.059 -2.211 1.00 0.00 O ATOM 0 H SER A 26 -5.561 3.747 -4.601 1.00 0.00 H new ATOM 0 HA SER A 26 -3.551 5.608 -4.686 1.00 0.00 H new ATOM 0 HB2 SER A 26 -4.775 6.737 -2.892 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.913 6.026 -4.020 1.00 0.00 H new ATOM 0 HG SER A 26 -6.473 5.588 -1.813 1.00 0.00 H new ATOM 343 N GLN A 27 -3.235 3.587 -2.106 1.00 0.00 N ATOM 344 CA GLN A 27 -2.313 3.146 -1.066 1.00 0.00 C ATOM 345 C GLN A 27 -1.053 2.541 -1.677 1.00 0.00 C ATOM 346 O GLN A 27 0.062 2.844 -1.250 1.00 0.00 O ATOM 347 CB GLN A 27 -2.992 2.124 -0.153 1.00 0.00 C ATOM 348 CG GLN A 27 -3.806 2.755 0.966 1.00 0.00 C ATOM 349 CD GLN A 27 -4.703 1.756 1.670 1.00 0.00 C ATOM 350 OE1 GLN A 27 -4.358 0.581 1.804 1.00 0.00 O ATOM 351 NE2 GLN A 27 -5.862 2.218 2.123 1.00 0.00 N ATOM 0 H GLN A 27 -4.080 3.021 -2.189 1.00 0.00 H new ATOM 0 HA GLN A 27 -2.027 4.017 -0.476 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -3.645 1.490 -0.753 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -2.231 1.476 0.283 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -3.130 3.205 1.693 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -4.416 3.560 0.557 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -6.107 3.199 1.990 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -6.508 1.592 2.604 1.00 0.00 H new ATOM 360 N CYS A 28 -1.237 1.686 -2.676 1.00 0.00 N ATOM 361 CA CYS A 28 -0.115 1.037 -3.344 1.00 0.00 C ATOM 362 C CYS A 28 0.887 2.070 -3.850 1.00 0.00 C ATOM 363 O CYS A 28 2.096 1.913 -3.677 1.00 0.00 O ATOM 364 CB CYS A 28 -0.614 0.180 -4.508 1.00 0.00 C ATOM 365 SG CYS A 28 0.691 -0.368 -5.634 1.00 0.00 S ATOM 0 H CYS A 28 -2.153 1.426 -3.042 1.00 0.00 H new ATOM 0 HA CYS A 28 0.386 0.396 -2.619 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.125 -0.696 -4.108 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.352 0.749 -5.074 1.00 0.00 H new ATOM 0 HG CYS A 28 0.171 -1.087 -6.584 1.00 0.00 H new ATOM 371 N TYR A 29 0.376 3.124 -4.476 1.00 0.00 N ATOM 372 CA TYR A 29 1.227 4.181 -5.011 1.00 0.00 C ATOM 373 C TYR A 29 1.914 4.949 -3.886 1.00 0.00 C ATOM 374 O TYR A 29 3.121 5.186 -3.928 1.00 0.00 O ATOM 375 CB TYR A 29 0.403 5.141 -5.870 1.00 0.00 C ATOM 376 CG TYR A 29 1.232 5.939 -6.852 1.00 0.00 C ATOM 377 CD1 TYR A 29 2.023 6.997 -6.424 1.00 0.00 C ATOM 378 CD2 TYR A 29 1.224 5.632 -8.207 1.00 0.00 C ATOM 379 CE1 TYR A 29 2.781 7.729 -7.318 1.00 0.00 C ATOM 380 CE2 TYR A 29 1.980 6.357 -9.108 1.00 0.00 C ATOM 381 CZ TYR A 29 2.757 7.405 -8.658 1.00 0.00 C ATOM 382 OH TYR A 29 3.512 8.130 -9.551 1.00 0.00 O ATOM 0 H TYR A 29 -0.622 3.270 -4.626 1.00 0.00 H new ATOM 0 HA TYR A 29 1.994 3.717 -5.630 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -0.347 4.571 -6.419 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -0.134 5.829 -5.217 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.046 7.252 -5.375 1.00 0.00 H new ATOM 0 HD2 TYR A 29 0.616 4.813 -8.562 1.00 0.00 H new ATOM 0 HE1 TYR A 29 3.389 8.551 -6.969 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.963 6.105 -10.158 1.00 0.00 H new ATOM 0 HH TYR A 29 3.383 7.772 -10.454 1.00 0.00 H new ATOM 392 N SER A 30 1.135 5.335 -2.880 1.00 0.00 N ATOM 393 CA SER A 30 1.666 6.080 -1.744 1.00 0.00 C ATOM 394 C SER A 30 2.991 5.485 -1.277 1.00 0.00 C ATOM 395 O SER A 30 3.987 6.194 -1.132 1.00 0.00 O ATOM 396 CB SER A 30 0.660 6.081 -0.592 1.00 0.00 C ATOM 397 OG SER A 30 -0.276 7.136 -0.733 1.00 0.00 O ATOM 0 H SER A 30 0.134 5.144 -2.829 1.00 0.00 H new ATOM 0 HA SER A 30 1.841 7.107 -2.064 1.00 0.00 H new ATOM 0 HB2 SER A 30 0.135 5.126 -0.563 1.00 0.00 H new ATOM 0 HB3 SER A 30 1.188 6.183 0.356 1.00 0.00 H new ATOM 0 HG SER A 30 -0.993 6.858 -1.341 1.00 0.00 H new ATOM 403 N HIS A 31 2.995 4.176 -1.041 1.00 0.00 N ATOM 404 CA HIS A 31 4.197 3.484 -0.590 1.00 0.00 C ATOM 405 C HIS A 31 5.229 3.403 -1.710 1.00 0.00 C ATOM 406 O HIS A 31 6.413 3.661 -1.494 1.00 0.00 O ATOM 407 CB HIS A 31 3.847 2.079 -0.100 1.00 0.00 C ATOM 408 CG HIS A 31 4.982 1.107 -0.209 1.00 0.00 C ATOM 409 ND1 HIS A 31 5.788 0.769 0.857 1.00 0.00 N ATOM 410 CD2 HIS A 31 5.442 0.399 -1.266 1.00 0.00 C ATOM 411 CE1 HIS A 31 6.696 -0.105 0.460 1.00 0.00 C ATOM 412 NE2 HIS A 31 6.508 -0.346 -0.825 1.00 0.00 N ATOM 0 H HIS A 31 2.179 3.574 -1.155 1.00 0.00 H new ATOM 0 HA HIS A 31 4.627 4.052 0.235 1.00 0.00 H new ATOM 0 HB2 HIS A 31 3.526 2.135 0.940 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.001 1.703 -0.675 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.045 0.416 -2.270 1.00 0.00 H new ATOM 0 HE1 HIS A 31 7.461 -0.547 1.081 1.00 0.00 H new ATOM 0 HE2 HIS A 31 7.064 -0.982 -1.397 1.00 0.00 H new ATOM 420 N GLN A 32 4.773 3.042 -2.905 1.00 0.00 N ATOM 421 CA GLN A 32 5.658 2.925 -4.057 1.00 0.00 C ATOM 422 C GLN A 32 6.569 4.143 -4.170 1.00 0.00 C ATOM 423 O GLN A 32 7.763 4.015 -4.442 1.00 0.00 O ATOM 424 CB GLN A 32 4.841 2.765 -5.341 1.00 0.00 C ATOM 425 CG GLN A 32 4.554 1.316 -5.702 1.00 0.00 C ATOM 426 CD GLN A 32 5.626 0.713 -6.589 1.00 0.00 C ATOM 427 OE1 GLN A 32 6.748 1.215 -6.655 1.00 0.00 O ATOM 428 NE2 GLN A 32 5.285 -0.371 -7.276 1.00 0.00 N ATOM 0 H GLN A 32 3.796 2.826 -3.100 1.00 0.00 H new ATOM 0 HA GLN A 32 6.279 2.040 -3.917 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.896 3.297 -5.230 1.00 0.00 H new ATOM 0 HB3 GLN A 32 5.377 3.237 -6.164 1.00 0.00 H new ATOM 0 HG2 GLN A 32 4.470 0.728 -4.788 1.00 0.00 H new ATOM 0 HG3 GLN A 32 3.591 1.256 -6.210 1.00 0.00 H new ATOM 0 HE21 GLN A 32 4.343 -0.753 -7.191 1.00 0.00 H new ATOM 0 HE22 GLN A 32 5.965 -0.821 -7.889 1.00 0.00 H new