USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 197 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 13 CYS SG : rot -133:sc= -0.662 USER MOD Set 1.2: A 16 CYS SG : rot -66:sc= -5.53! USER MOD Set 1.3: A 27 CYS SG : rot 122:sc= -3.05! USER MOD Set 1.4: A 30 CYS SG : rot -11:sc= -1.04! USER MOD Single : A 12 GLN : amide:sc= -1.91! C(o=-1.9!,f=-8.6!) USER MOD Single : A 17 THR OG1 : rot 10:sc= 0.706 USER MOD Single : A 20 ASN : amide:sc= -2.21 X(o=-2.2,f=-2) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 CYS SG : rot -51:sc= -0.271 USER MOD ----------------------------------------------------------------- ATOM 80 N VAL A 9 -9.426 0.473 2.297 1.00 0.00 N ATOM 81 CA VAL A 9 -8.456 1.245 1.529 1.00 0.00 C ATOM 82 C VAL A 9 -7.339 0.352 0.999 1.00 0.00 C ATOM 83 O VAL A 9 -7.319 -0.852 1.252 1.00 0.00 O ATOM 84 CB VAL A 9 -7.838 2.372 2.376 1.00 0.00 C ATOM 85 CG1 VAL A 9 -8.651 3.651 2.239 1.00 0.00 C ATOM 86 CG2 VAL A 9 -7.736 1.949 3.834 1.00 0.00 C ATOM 0 HA VAL A 9 -8.995 1.685 0.690 1.00 0.00 H new ATOM 0 HB VAL A 9 -6.831 2.569 2.007 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -8.199 4.436 2.845 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.667 3.962 1.194 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -9.671 3.472 2.579 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -7.297 2.758 4.418 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.731 1.723 4.218 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -7.107 1.062 3.912 1.00 0.00 H new ATOM 96 N GLY A 10 -6.410 0.951 0.260 1.00 0.00 N ATOM 97 CA GLY A 10 -5.302 0.195 -0.294 1.00 0.00 C ATOM 98 C GLY A 10 -5.680 -0.541 -1.564 1.00 0.00 C ATOM 99 O GLY A 10 -6.849 -0.866 -1.776 1.00 0.00 O ATOM 0 H GLY A 10 -6.405 1.946 0.035 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.473 0.871 -0.503 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.949 -0.523 0.447 1.00 0.00 H new ATOM 103 N TRP A 11 -4.691 -0.805 -2.410 1.00 0.00 N ATOM 104 CA TRP A 11 -4.927 -1.506 -3.667 1.00 0.00 C ATOM 105 C TRP A 11 -4.686 -3.003 -3.508 1.00 0.00 C ATOM 106 O TRP A 11 -3.583 -3.430 -3.166 1.00 0.00 O ATOM 107 CB TRP A 11 -4.023 -0.945 -4.765 1.00 0.00 C ATOM 108 CG TRP A 11 -2.577 -0.890 -4.374 1.00 0.00 C ATOM 109 CD1 TRP A 11 -1.932 0.149 -3.766 1.00 0.00 C ATOM 110 CD2 TRP A 11 -1.597 -1.916 -4.565 1.00 0.00 C ATOM 111 NE1 TRP A 11 -0.610 -0.169 -3.567 1.00 0.00 N ATOM 112 CE2 TRP A 11 -0.380 -1.431 -4.048 1.00 0.00 C ATOM 113 CE3 TRP A 11 -1.630 -3.198 -5.120 1.00 0.00 C ATOM 114 CZ2 TRP A 11 0.791 -2.184 -4.073 1.00 0.00 C ATOM 115 CZ3 TRP A 11 -0.467 -3.943 -5.145 1.00 0.00 C ATOM 116 CH2 TRP A 11 0.730 -3.435 -4.623 1.00 0.00 C ATOM 0 H TRP A 11 -3.718 -0.544 -2.249 1.00 0.00 H new ATOM 0 HA TRP A 11 -5.968 -1.352 -3.950 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -4.127 -1.559 -5.660 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -4.360 0.058 -5.026 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -2.393 1.084 -3.483 1.00 0.00 H new ATOM 0 HE1 TRP A 11 0.087 0.436 -3.132 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -2.548 -3.599 -5.522 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 1.715 -1.794 -3.672 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -0.481 -4.934 -5.574 1.00 0.00 H new ATOM 0 HH2 TRP A 11 1.622 -4.043 -4.656 1.00 0.00 H new ATOM 127 N GLN A 12 -5.724 -3.795 -3.758 1.00 0.00 N ATOM 128 CA GLN A 12 -5.623 -5.245 -3.642 1.00 0.00 C ATOM 129 C GLN A 12 -4.706 -5.815 -4.720 1.00 0.00 C ATOM 130 O GLN A 12 -5.019 -5.759 -5.909 1.00 0.00 O ATOM 131 CB GLN A 12 -7.009 -5.884 -3.745 1.00 0.00 C ATOM 132 CG GLN A 12 -7.166 -7.137 -2.900 1.00 0.00 C ATOM 133 CD GLN A 12 -8.603 -7.386 -2.486 1.00 0.00 C ATOM 134 OE1 GLN A 12 -8.971 -7.187 -1.328 1.00 0.00 O ATOM 135 NE2 GLN A 12 -9.425 -7.824 -3.433 1.00 0.00 N ATOM 0 H GLN A 12 -6.644 -3.457 -4.042 1.00 0.00 H new ATOM 0 HA GLN A 12 -5.195 -5.477 -2.667 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -7.760 -5.154 -3.441 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -7.209 -6.132 -4.787 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.799 -7.997 -3.461 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -6.545 -7.049 -2.008 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -9.078 -7.975 -4.380 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -10.404 -8.009 -3.213 1.00 0.00 H new ATOM 144 N CYS A 13 -3.572 -6.363 -4.295 1.00 0.00 N ATOM 145 CA CYS A 13 -2.609 -6.943 -5.223 1.00 0.00 C ATOM 146 C CYS A 13 -3.316 -7.748 -6.310 1.00 0.00 C ATOM 147 O CYS A 13 -4.112 -8.646 -6.033 1.00 0.00 O ATOM 148 CB CYS A 13 -1.621 -7.838 -4.472 1.00 0.00 C ATOM 149 SG CYS A 13 0.002 -7.999 -5.284 1.00 0.00 S ATOM 0 H CYS A 13 -3.298 -6.417 -3.314 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.063 -6.127 -5.697 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.475 -7.438 -3.469 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.059 -8.830 -4.359 1.00 0.00 H new ATOM 0 HG CYS A 13 0.353 -9.251 -5.308 1.00 0.00 H new ATOM 154 N PRO A 14 -3.020 -7.420 -7.576 1.00 0.00 N ATOM 155 CA PRO A 14 -3.616 -8.100 -8.730 1.00 0.00 C ATOM 156 C PRO A 14 -3.115 -9.533 -8.880 1.00 0.00 C ATOM 157 O PRO A 14 -3.433 -10.213 -9.855 1.00 0.00 O ATOM 158 CB PRO A 14 -3.162 -7.248 -9.917 1.00 0.00 C ATOM 159 CG PRO A 14 -1.907 -6.591 -9.455 1.00 0.00 C ATOM 160 CD PRO A 14 -2.081 -6.360 -7.979 1.00 0.00 C ATOM 0 HA PRO A 14 -4.699 -8.185 -8.639 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -2.985 -7.862 -10.800 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -3.918 -6.511 -10.187 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -1.040 -7.222 -9.652 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -1.742 -5.650 -9.981 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -1.134 -6.438 -7.446 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -2.482 -5.368 -7.772 1.00 0.00 H new ATOM 168 N GLY A 15 -2.329 -9.986 -7.908 1.00 0.00 N ATOM 169 CA GLY A 15 -1.798 -11.335 -7.951 1.00 0.00 C ATOM 170 C GLY A 15 -2.115 -12.124 -6.697 1.00 0.00 C ATOM 171 O GLY A 15 -2.563 -13.269 -6.771 1.00 0.00 O ATOM 0 H GLY A 15 -2.051 -9.442 -7.091 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -2.207 -11.856 -8.817 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.717 -11.292 -8.086 1.00 0.00 H new ATOM 175 N CYS A 16 -1.883 -11.513 -5.540 1.00 0.00 N ATOM 176 CA CYS A 16 -2.145 -12.165 -4.263 1.00 0.00 C ATOM 177 C CYS A 16 -3.326 -11.513 -3.551 1.00 0.00 C ATOM 178 O CYS A 16 -3.705 -11.920 -2.452 1.00 0.00 O ATOM 179 CB CYS A 16 -0.902 -12.107 -3.372 1.00 0.00 C ATOM 180 SG CYS A 16 -0.579 -10.465 -2.653 1.00 0.00 S ATOM 0 H CYS A 16 -1.513 -10.566 -5.461 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.394 -13.208 -4.460 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.013 -12.830 -2.564 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.034 -12.413 -3.957 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.270 -9.630 -3.600 1.00 0.00 H new ATOM 185 N THR A 17 -3.904 -10.497 -4.184 1.00 0.00 N ATOM 186 CA THR A 17 -5.041 -9.787 -3.612 1.00 0.00 C ATOM 187 C THR A 17 -4.760 -9.369 -2.173 1.00 0.00 C ATOM 188 O THR A 17 -5.629 -9.471 -1.306 1.00 0.00 O ATOM 189 CB THR A 17 -6.316 -10.650 -3.645 1.00 0.00 C ATOM 190 OG1 THR A 17 -6.149 -11.804 -2.814 1.00 0.00 O ATOM 191 CG2 THR A 17 -6.639 -11.085 -5.066 1.00 0.00 C ATOM 0 H THR A 17 -3.603 -10.147 -5.094 1.00 0.00 H new ATOM 0 HA THR A 17 -5.198 -8.897 -4.222 1.00 0.00 H new ATOM 0 HB THR A 17 -7.144 -10.049 -3.269 1.00 0.00 H new ATOM 0 HG1 THR A 17 -5.327 -11.712 -2.288 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.543 -11.693 -5.064 1.00 0.00 H new ATOM 0 HG22 THR A 17 -6.795 -10.205 -5.689 1.00 0.00 H new ATOM 0 HG23 THR A 17 -5.810 -11.669 -5.465 1.00 0.00 H new ATOM 199 N PHE A 18 -3.543 -8.898 -1.925 1.00 0.00 N ATOM 200 CA PHE A 18 -3.148 -8.464 -0.590 1.00 0.00 C ATOM 201 C PHE A 18 -3.330 -6.958 -0.431 1.00 0.00 C ATOM 202 O PHE A 18 -2.401 -6.182 -0.657 1.00 0.00 O ATOM 203 CB PHE A 18 -1.691 -8.845 -0.317 1.00 0.00 C ATOM 204 CG PHE A 18 -1.183 -8.357 1.009 1.00 0.00 C ATOM 205 CD1 PHE A 18 -1.637 -8.920 2.190 1.00 0.00 C ATOM 206 CD2 PHE A 18 -0.250 -7.334 1.074 1.00 0.00 C ATOM 207 CE1 PHE A 18 -1.171 -8.474 3.412 1.00 0.00 C ATOM 208 CE2 PHE A 18 0.220 -6.883 2.294 1.00 0.00 C ATOM 209 CZ PHE A 18 -0.242 -7.453 3.464 1.00 0.00 C ATOM 0 H PHE A 18 -2.813 -8.807 -2.631 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.790 -8.968 0.133 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -1.594 -9.930 -0.358 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -1.063 -8.439 -1.110 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -2.364 -9.718 2.155 1.00 0.00 H new ATOM 0 HD2 PHE A 18 0.114 -6.884 0.162 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -1.533 -8.923 4.325 1.00 0.00 H new ATOM 0 HE2 PHE A 18 0.948 -6.086 2.332 1.00 0.00 H new ATOM 0 HZ PHE A 18 0.122 -7.101 4.418 1.00 0.00 H new ATOM 219 N ILE A 19 -4.534 -6.551 -0.042 1.00 0.00 N ATOM 220 CA ILE A 19 -4.839 -5.139 0.147 1.00 0.00 C ATOM 221 C ILE A 19 -3.619 -4.377 0.655 1.00 0.00 C ATOM 222 O ILE A 19 -3.370 -4.315 1.858 1.00 0.00 O ATOM 223 CB ILE A 19 -6.002 -4.941 1.137 1.00 0.00 C ATOM 224 CG1 ILE A 19 -7.303 -5.486 0.544 1.00 0.00 C ATOM 225 CG2 ILE A 19 -6.151 -3.469 1.492 1.00 0.00 C ATOM 226 CD1 ILE A 19 -7.849 -4.647 -0.590 1.00 0.00 C ATOM 0 H ILE A 19 -5.314 -7.180 0.148 1.00 0.00 H new ATOM 0 HA ILE A 19 -5.131 -4.746 -0.827 1.00 0.00 H new ATOM 0 HB ILE A 19 -5.781 -5.494 2.050 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -7.132 -6.501 0.185 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -8.053 -5.549 1.332 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -6.977 -3.345 2.192 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -5.230 -3.110 1.951 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -6.353 -2.895 0.588 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -8.772 -5.093 -0.961 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -8.053 -3.638 -0.231 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -7.117 -4.604 -1.396 1.00 0.00 H new ATOM 238 N ASN A 20 -2.863 -3.796 -0.271 1.00 0.00 N ATOM 239 CA ASN A 20 -1.669 -3.036 0.083 1.00 0.00 C ATOM 240 C ASN A 20 -1.991 -1.552 0.222 1.00 0.00 C ATOM 241 O ASN A 20 -2.670 -0.969 -0.624 1.00 0.00 O ATOM 242 CB ASN A 20 -0.580 -3.237 -0.973 1.00 0.00 C ATOM 243 CG ASN A 20 0.153 -4.553 -0.804 1.00 0.00 C ATOM 244 OD1 ASN A 20 0.908 -4.738 0.151 1.00 0.00 O ATOM 245 ND2 ASN A 20 -0.066 -5.476 -1.734 1.00 0.00 N ATOM 0 H ASN A 20 -3.056 -3.837 -1.272 1.00 0.00 H new ATOM 0 HA ASN A 20 -1.306 -3.402 1.043 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.029 -3.199 -1.966 1.00 0.00 H new ATOM 0 HB3 ASN A 20 0.135 -2.416 -0.915 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.400 -6.381 -1.674 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -0.700 -5.279 -2.508 1.00 0.00 H new ATOM 252 N LYS A 21 -1.499 -0.944 1.297 1.00 0.00 N ATOM 253 CA LYS A 21 -1.732 0.474 1.548 1.00 0.00 C ATOM 254 C LYS A 21 -1.612 1.281 0.260 1.00 0.00 C ATOM 255 O LYS A 21 -0.856 0.937 -0.649 1.00 0.00 O ATOM 256 CB LYS A 21 -0.737 0.999 2.586 1.00 0.00 C ATOM 257 CG LYS A 21 -0.917 0.387 3.964 1.00 0.00 C ATOM 258 CD LYS A 21 0.307 0.609 4.837 1.00 0.00 C ATOM 259 CE LYS A 21 1.473 -0.262 4.394 1.00 0.00 C ATOM 260 NZ LYS A 21 2.613 -0.191 5.349 1.00 0.00 N ATOM 0 H LYS A 21 -0.937 -1.411 2.008 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.745 0.588 1.934 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.277 0.800 2.239 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.841 2.081 2.662 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -1.792 0.823 4.445 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -1.106 -0.682 3.866 1.00 0.00 H new ATOM 0 HD2 LYS A 21 0.599 1.658 4.796 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.060 0.387 5.875 1.00 0.00 H new ATOM 0 HE2 LYS A 21 1.140 -1.296 4.303 1.00 0.00 H new ATOM 0 HE3 LYS A 21 1.807 0.054 3.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 3.387 -0.798 5.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 2.948 0.791 5.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 2.301 -0.516 6.286 1.00 0.00 H new ATOM 274 N PRO A 22 -2.373 2.383 0.177 1.00 0.00 N ATOM 275 CA PRO A 22 -2.368 3.263 -0.995 1.00 0.00 C ATOM 276 C PRO A 22 -1.062 4.037 -1.132 1.00 0.00 C ATOM 277 O PRO A 22 -0.812 4.678 -2.154 1.00 0.00 O ATOM 278 CB PRO A 22 -3.532 4.220 -0.724 1.00 0.00 C ATOM 279 CG PRO A 22 -3.675 4.233 0.758 1.00 0.00 C ATOM 280 CD PRO A 22 -3.298 2.853 1.223 1.00 0.00 C ATOM 0 HA PRO A 22 -2.466 2.704 -1.926 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.322 5.218 -1.110 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.447 3.877 -1.207 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.027 4.986 1.206 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.697 4.477 1.049 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.820 2.875 2.202 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -4.170 2.205 1.309 1.00 0.00 H new ATOM 288 N THR A 23 -0.230 3.974 -0.097 1.00 0.00 N ATOM 289 CA THR A 23 1.051 4.670 -0.102 1.00 0.00 C ATOM 290 C THR A 23 2.171 3.757 -0.586 1.00 0.00 C ATOM 291 O THR A 23 3.242 4.224 -0.974 1.00 0.00 O ATOM 292 CB THR A 23 1.406 5.202 1.299 1.00 0.00 C ATOM 293 OG1 THR A 23 1.474 4.118 2.232 1.00 0.00 O ATOM 294 CG2 THR A 23 0.378 6.219 1.769 1.00 0.00 C ATOM 0 H THR A 23 -0.421 3.448 0.756 1.00 0.00 H new ATOM 0 HA THR A 23 0.951 5.512 -0.787 1.00 0.00 H new ATOM 0 HB THR A 23 2.378 5.692 1.241 1.00 0.00 H new ATOM 0 HG1 THR A 23 1.702 4.464 3.120 1.00 0.00 H new ATOM 0 HG21 THR A 23 0.650 6.580 2.761 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.351 7.057 1.073 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.605 5.750 1.811 1.00 0.00 H new ATOM 302 N ARG A 24 1.917 2.452 -0.561 1.00 0.00 N ATOM 303 CA ARG A 24 2.905 1.473 -0.997 1.00 0.00 C ATOM 304 C ARG A 24 2.556 0.927 -2.379 1.00 0.00 C ATOM 305 O ARG A 24 1.699 0.057 -2.531 1.00 0.00 O ATOM 306 CB ARG A 24 2.994 0.324 0.009 1.00 0.00 C ATOM 307 CG ARG A 24 4.216 -0.559 -0.182 1.00 0.00 C ATOM 308 CD ARG A 24 3.999 -1.945 0.406 1.00 0.00 C ATOM 309 NE ARG A 24 4.415 -2.017 1.804 1.00 0.00 N ATOM 310 CZ ARG A 24 5.675 -2.193 2.187 1.00 0.00 C ATOM 311 NH1 ARG A 24 6.636 -2.314 1.282 1.00 0.00 N ATOM 312 NH2 ARG A 24 5.974 -2.249 3.479 1.00 0.00 N ATOM 0 H ARG A 24 1.035 2.049 -0.243 1.00 0.00 H new ATOM 0 HA ARG A 24 3.873 1.972 -1.056 1.00 0.00 H new ATOM 0 HB2 ARG A 24 3.008 0.736 1.018 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.097 -0.289 -0.072 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.442 -0.645 -1.245 1.00 0.00 H new ATOM 0 HG3 ARG A 24 5.080 -0.093 0.291 1.00 0.00 H new ATOM 0 HD2 ARG A 24 2.945 -2.211 0.327 1.00 0.00 H new ATOM 0 HD3 ARG A 24 4.557 -2.678 -0.177 1.00 0.00 H new ATOM 0 HE ARG A 24 3.700 -1.927 2.525 1.00 0.00 H new ATOM 0 HH11 ARG A 24 6.409 -2.272 0.288 1.00 0.00 H new ATOM 0 HH12 ARG A 24 7.602 -2.449 1.579 1.00 0.00 H new ATOM 0 HH21 ARG A 24 5.237 -2.157 4.178 1.00 0.00 H new ATOM 0 HH22 ARG A 24 6.941 -2.384 3.773 1.00 0.00 H new ATOM 326 N PRO A 25 3.235 1.449 -3.411 1.00 0.00 N ATOM 327 CA PRO A 25 3.015 1.029 -4.798 1.00 0.00 C ATOM 328 C PRO A 25 3.513 -0.388 -5.060 1.00 0.00 C ATOM 329 O PRO A 25 3.462 -0.875 -6.189 1.00 0.00 O ATOM 330 CB PRO A 25 3.829 2.041 -5.608 1.00 0.00 C ATOM 331 CG PRO A 25 4.889 2.510 -4.674 1.00 0.00 C ATOM 332 CD PRO A 25 4.272 2.490 -3.303 1.00 0.00 C ATOM 0 HA PRO A 25 1.956 1.010 -5.055 1.00 0.00 H new ATOM 0 HB2 PRO A 25 4.260 1.581 -6.497 1.00 0.00 H new ATOM 0 HB3 PRO A 25 3.206 2.869 -5.948 1.00 0.00 H new ATOM 0 HG2 PRO A 25 5.763 1.860 -4.718 1.00 0.00 H new ATOM 0 HG3 PRO A 25 5.224 3.513 -4.936 1.00 0.00 H new ATOM 0 HD2 PRO A 25 5.007 2.247 -2.535 1.00 0.00 H new ATOM 0 HD3 PRO A 25 3.844 3.458 -3.041 1.00 0.00 H new ATOM 340 N GLY A 26 3.994 -1.045 -4.010 1.00 0.00 N ATOM 341 CA GLY A 26 4.494 -2.401 -4.149 1.00 0.00 C ATOM 342 C GLY A 26 3.787 -3.377 -3.229 1.00 0.00 C ATOM 343 O GLY A 26 3.162 -2.974 -2.247 1.00 0.00 O ATOM 0 H GLY A 26 4.047 -0.663 -3.066 1.00 0.00 H new ATOM 0 HA2 GLY A 26 4.371 -2.726 -5.182 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.563 -2.414 -3.936 1.00 0.00 H new ATOM 347 N CYS A 27 3.884 -4.663 -3.547 1.00 0.00 N ATOM 348 CA CYS A 27 3.247 -5.700 -2.744 1.00 0.00 C ATOM 349 C CYS A 27 4.213 -6.248 -1.698 1.00 0.00 C ATOM 350 O CYS A 27 5.425 -6.068 -1.804 1.00 0.00 O ATOM 351 CB CYS A 27 2.751 -6.836 -3.641 1.00 0.00 C ATOM 352 SG CYS A 27 2.626 -8.447 -2.800 1.00 0.00 S ATOM 0 H CYS A 27 4.398 -5.012 -4.356 1.00 0.00 H new ATOM 0 HA CYS A 27 2.396 -5.255 -2.229 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.772 -6.569 -4.039 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.425 -6.934 -4.492 1.00 0.00 H new ATOM 0 HG CYS A 27 1.403 -8.881 -2.874 1.00 0.00 H new ATOM 357 N GLU A 28 3.665 -6.917 -0.688 1.00 0.00 N ATOM 358 CA GLU A 28 4.479 -7.491 0.377 1.00 0.00 C ATOM 359 C GLU A 28 4.571 -9.007 0.235 1.00 0.00 C ATOM 360 O GLU A 28 5.637 -9.595 0.421 1.00 0.00 O ATOM 361 CB GLU A 28 3.895 -7.131 1.745 1.00 0.00 C ATOM 362 CG GLU A 28 4.665 -7.727 2.912 1.00 0.00 C ATOM 363 CD GLU A 28 4.404 -6.999 4.216 1.00 0.00 C ATOM 364 OE1 GLU A 28 4.478 -5.752 4.225 1.00 0.00 O ATOM 365 OE2 GLU A 28 4.125 -7.676 5.227 1.00 0.00 O ATOM 0 H GLU A 28 2.663 -7.075 -0.585 1.00 0.00 H new ATOM 0 HA GLU A 28 5.483 -7.074 0.297 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.877 -6.046 1.849 1.00 0.00 H new ATOM 0 HB3 GLU A 28 2.861 -7.473 1.791 1.00 0.00 H new ATOM 0 HG2 GLU A 28 4.391 -8.776 3.025 1.00 0.00 H new ATOM 0 HG3 GLU A 28 5.732 -7.698 2.691 1.00 0.00 H new ATOM 372 N MET A 29 3.447 -9.634 -0.096 1.00 0.00 N ATOM 373 CA MET A 29 3.401 -11.082 -0.264 1.00 0.00 C ATOM 374 C MET A 29 4.223 -11.516 -1.473 1.00 0.00 C ATOM 375 O MET A 29 5.338 -12.019 -1.331 1.00 0.00 O ATOM 376 CB MET A 29 1.954 -11.553 -0.421 1.00 0.00 C ATOM 377 CG MET A 29 1.063 -11.179 0.752 1.00 0.00 C ATOM 378 SD MET A 29 1.760 -11.672 2.340 1.00 0.00 S ATOM 379 CE MET A 29 0.508 -12.816 2.919 1.00 0.00 C ATOM 0 H MET A 29 2.556 -9.162 -0.253 1.00 0.00 H new ATOM 0 HA MET A 29 3.830 -11.540 0.628 1.00 0.00 H new ATOM 0 HB2 MET A 29 1.538 -11.125 -1.333 1.00 0.00 H new ATOM 0 HB3 MET A 29 1.944 -12.636 -0.543 1.00 0.00 H new ATOM 0 HG2 MET A 29 0.900 -10.101 0.750 1.00 0.00 H new ATOM 0 HG3 MET A 29 0.088 -11.649 0.626 1.00 0.00 H new ATOM 0 HE1 MET A 29 0.797 -13.208 3.894 1.00 0.00 H new ATOM 0 HE2 MET A 29 -0.447 -12.298 3.004 1.00 0.00 H new ATOM 0 HE3 MET A 29 0.412 -13.639 2.211 1.00 0.00 H new ATOM 389 N CYS A 30 3.666 -11.317 -2.663 1.00 0.00 N ATOM 390 CA CYS A 30 4.347 -11.688 -3.898 1.00 0.00 C ATOM 391 C CYS A 30 5.105 -10.498 -4.479 1.00 0.00 C ATOM 392 O CYS A 30 5.462 -10.492 -5.658 1.00 0.00 O ATOM 393 CB CYS A 30 3.339 -12.214 -4.922 1.00 0.00 C ATOM 394 SG CYS A 30 2.054 -11.010 -5.387 1.00 0.00 S ATOM 0 H CYS A 30 2.745 -10.901 -2.798 1.00 0.00 H new ATOM 0 HA CYS A 30 5.064 -12.475 -3.666 1.00 0.00 H new ATOM 0 HB2 CYS A 30 3.876 -12.521 -5.820 1.00 0.00 H new ATOM 0 HB3 CYS A 30 2.858 -13.105 -4.518 1.00 0.00 H new ATOM 0 HG CYS A 30 2.104 -9.990 -4.583 1.00 0.00 H new ATOM 399 N CYS A 31 5.348 -9.494 -3.645 1.00 0.00 N ATOM 400 CA CYS A 31 6.064 -8.298 -4.075 1.00 0.00 C ATOM 401 C CYS A 31 5.769 -7.985 -5.539 1.00 0.00 C ATOM 402 O CYS A 31 6.647 -7.536 -6.276 1.00 0.00 O ATOM 403 CB CYS A 31 7.569 -8.479 -3.873 1.00 0.00 C ATOM 404 SG CYS A 31 8.528 -6.958 -4.067 1.00 0.00 S ATOM 0 H CYS A 31 5.060 -9.484 -2.667 1.00 0.00 H new ATOM 0 HA CYS A 31 5.721 -7.461 -3.467 1.00 0.00 H new ATOM 0 HB2 CYS A 31 7.745 -8.882 -2.876 1.00 0.00 H new ATOM 0 HB3 CYS A 31 7.934 -9.219 -4.585 1.00 0.00 H new ATOM 0 HG CYS A 31 8.217 -6.390 -5.194 1.00 0.00 H new ATOM 410 N ARG A 32 4.530 -8.228 -5.952 1.00 0.00 N ATOM 411 CA ARG A 32 4.120 -7.975 -7.328 1.00 0.00 C ATOM 412 C ARG A 32 3.775 -6.503 -7.531 1.00 0.00 C ATOM 413 O ARG A 32 2.771 -6.014 -7.014 1.00 0.00 O ATOM 414 CB ARG A 32 2.918 -8.847 -7.693 1.00 0.00 C ATOM 415 CG ARG A 32 2.575 -8.824 -9.174 1.00 0.00 C ATOM 416 CD ARG A 32 1.129 -9.223 -9.418 1.00 0.00 C ATOM 417 NE ARG A 32 0.869 -9.507 -10.827 1.00 0.00 N ATOM 418 CZ ARG A 32 1.286 -10.607 -11.443 1.00 0.00 C ATOM 419 NH1 ARG A 32 1.977 -11.522 -10.778 1.00 0.00 N ATOM 420 NH2 ARG A 32 1.010 -10.794 -12.728 1.00 0.00 N ATOM 0 H ARG A 32 3.792 -8.600 -5.354 1.00 0.00 H new ATOM 0 HA ARG A 32 4.955 -8.228 -7.981 1.00 0.00 H new ATOM 0 HB2 ARG A 32 3.121 -9.875 -7.392 1.00 0.00 H new ATOM 0 HB3 ARG A 32 2.051 -8.513 -7.123 1.00 0.00 H new ATOM 0 HG2 ARG A 32 2.750 -7.825 -9.573 1.00 0.00 H new ATOM 0 HG3 ARG A 32 3.236 -9.503 -9.712 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.890 -10.103 -8.821 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.470 -8.422 -9.082 1.00 0.00 H new ATOM 0 HE ARG A 32 0.338 -8.823 -11.367 1.00 0.00 H new ATOM 0 HH11 ARG A 32 2.190 -11.382 -9.790 1.00 0.00 H new ATOM 0 HH12 ARG A 32 2.296 -12.366 -11.254 1.00 0.00 H new ATOM 0 HH21 ARG A 32 0.477 -10.093 -13.243 1.00 0.00 H new ATOM 0 HH22 ARG A 32 1.331 -11.639 -13.201 1.00 0.00 H new ATOM 434 N ALA A 33 4.614 -5.802 -8.286 1.00 0.00 N ATOM 435 CA ALA A 33 4.397 -4.386 -8.558 1.00 0.00 C ATOM 436 C ALA A 33 2.908 -4.063 -8.627 1.00 0.00 C ATOM 437 O ALA A 33 2.106 -4.880 -9.080 1.00 0.00 O ATOM 438 CB ALA A 33 5.087 -3.986 -9.853 1.00 0.00 C ATOM 0 H ALA A 33 5.451 -6.191 -8.720 1.00 0.00 H new ATOM 0 HA ALA A 33 4.829 -3.813 -7.738 1.00 0.00 H new ATOM 0 HB1 ALA A 33 4.917 -2.926 -10.044 1.00 0.00 H new ATOM 0 HB2 ALA A 33 6.158 -4.172 -9.767 1.00 0.00 H new ATOM 0 HB3 ALA A 33 4.682 -4.573 -10.677 1.00 0.00 H new ATOM 444 N ARG A 34 2.546 -2.867 -8.176 1.00 0.00 N ATOM 445 CA ARG A 34 1.153 -2.436 -8.185 1.00 0.00 C ATOM 446 C ARG A 34 0.682 -2.150 -9.608 1.00 0.00 C ATOM 447 O ARG A 34 1.425 -1.632 -10.441 1.00 0.00 O ATOM 448 CB ARG A 34 0.976 -1.189 -7.317 1.00 0.00 C ATOM 449 CG ARG A 34 -0.397 -0.550 -7.442 1.00 0.00 C ATOM 450 CD ARG A 34 -0.335 0.952 -7.214 1.00 0.00 C ATOM 451 NE ARG A 34 -0.091 1.685 -8.454 1.00 0.00 N ATOM 452 CZ ARG A 34 0.371 2.929 -8.493 1.00 0.00 C ATOM 453 NH1 ARG A 34 0.638 3.577 -7.367 1.00 0.00 N ATOM 454 NH2 ARG A 34 0.568 3.529 -9.661 1.00 0.00 N ATOM 0 H ARG A 34 3.198 -2.179 -7.800 1.00 0.00 H new ATOM 0 HA ARG A 34 0.547 -3.244 -7.775 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.150 -1.455 -6.274 1.00 0.00 H new ATOM 0 HB3 ARG A 34 1.735 -0.456 -7.590 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.805 -0.752 -8.432 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -1.077 -1.001 -6.719 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -1.272 1.290 -6.771 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.455 1.178 -6.498 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.286 1.215 -9.338 1.00 0.00 H new ATOM 0 HH11 ARG A 34 0.489 3.120 -6.468 1.00 0.00 H new ATOM 0 HH12 ARG A 34 0.993 4.533 -7.400 1.00 0.00 H new ATOM 0 HH21 ARG A 34 0.364 3.034 -10.529 1.00 0.00 H new ATOM 0 HH22 ARG A 34 0.923 4.485 -9.690 1.00 0.00 H new ATOM 468 N PRO A 35 -0.583 -2.494 -9.893 1.00 0.00 N ATOM 469 CA PRO A 35 -1.181 -2.284 -11.215 1.00 0.00 C ATOM 470 C PRO A 35 -1.412 -0.807 -11.518 1.00 0.00 C ATOM 471 O PRO A 35 -1.669 -0.012 -10.615 1.00 0.00 O ATOM 472 CB PRO A 35 -2.517 -3.025 -11.122 1.00 0.00 C ATOM 473 CG PRO A 35 -2.844 -3.036 -9.668 1.00 0.00 C ATOM 474 CD PRO A 35 -1.526 -3.116 -8.948 1.00 0.00 C ATOM 0 HA PRO A 35 -0.534 -2.642 -12.016 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -3.291 -2.519 -11.698 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -2.436 -4.038 -11.517 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -3.390 -2.136 -9.384 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -3.478 -3.886 -9.417 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -1.554 -2.582 -7.998 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -1.251 -4.147 -8.726 1.00 0.00 H new