USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=9 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 154:sc= -0.523 USER MOD Set 1.2: A 16 CYS SG : rot -69:sc= -5.18! USER MOD Set 1.3: A 27 CYS SG : rot -173:sc= -2.3! USER MOD Set 1.4: A 30 CYS SG : rot -79:sc= -1.73! USER MOD Single : A 12 GLN : amide:sc= -0.64 K(o=-0.64,f=-3.7!) USER MOD Single : A 17 THR OG1 : rot 16:sc= 0.673 USER MOD Single : A 20 ASN : amide:sc= -3.97 X(o=-4,f=-4.1) USER MOD Single : A 21 LYS NZ :NH3+ -116:sc= -1.52 (180deg=-3.32!) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 MET CE :methyl 160:sc= 0 (180deg=-0.708) USER MOD Single : A 31 CYS SG : rot 24:sc= 0.00374 USER MOD ----------------------------------------------------------------- ATOM 80 N VAL A 9 -9.330 0.279 2.728 1.00 0.00 N ATOM 81 CA VAL A 9 -8.453 1.067 1.870 1.00 0.00 C ATOM 82 C VAL A 9 -7.328 0.210 1.300 1.00 0.00 C ATOM 83 O VAL A 9 -7.231 -0.981 1.592 1.00 0.00 O ATOM 84 CB VAL A 9 -7.841 2.256 2.635 1.00 0.00 C ATOM 85 CG1 VAL A 9 -8.727 3.485 2.507 1.00 0.00 C ATOM 86 CG2 VAL A 9 -7.624 1.894 4.096 1.00 0.00 C ATOM 0 HA VAL A 9 -9.066 1.447 1.053 1.00 0.00 H new ATOM 0 HB VAL A 9 -6.871 2.489 2.195 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -8.279 4.315 3.054 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.826 3.754 1.455 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -9.712 3.268 2.920 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -7.191 2.745 4.621 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.579 1.634 4.552 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -6.946 1.043 4.163 1.00 0.00 H new ATOM 96 N GLY A 10 -6.477 0.827 0.485 1.00 0.00 N ATOM 97 CA GLY A 10 -5.369 0.106 -0.113 1.00 0.00 C ATOM 98 C GLY A 10 -5.751 -0.567 -1.417 1.00 0.00 C ATOM 99 O GLY A 10 -6.932 -0.789 -1.686 1.00 0.00 O ATOM 0 H GLY A 10 -6.536 1.813 0.229 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.545 0.796 -0.292 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -5.008 -0.646 0.588 1.00 0.00 H new ATOM 103 N TRP A 11 -4.751 -0.891 -2.229 1.00 0.00 N ATOM 104 CA TRP A 11 -4.989 -1.541 -3.513 1.00 0.00 C ATOM 105 C TRP A 11 -4.746 -3.043 -3.416 1.00 0.00 C ATOM 106 O TRP A 11 -3.636 -3.482 -3.115 1.00 0.00 O ATOM 107 CB TRP A 11 -4.089 -0.934 -4.590 1.00 0.00 C ATOM 108 CG TRP A 11 -2.641 -0.898 -4.202 1.00 0.00 C ATOM 109 CD1 TRP A 11 -1.984 0.126 -3.581 1.00 0.00 C ATOM 110 CD2 TRP A 11 -1.672 -1.931 -4.412 1.00 0.00 C ATOM 111 NE1 TRP A 11 -0.665 -0.208 -3.392 1.00 0.00 N ATOM 112 CE2 TRP A 11 -0.448 -1.465 -3.892 1.00 0.00 C ATOM 113 CE3 TRP A 11 -1.719 -3.204 -4.986 1.00 0.00 C ATOM 114 CZ2 TRP A 11 0.716 -2.228 -3.932 1.00 0.00 C ATOM 115 CZ3 TRP A 11 -0.563 -3.960 -5.025 1.00 0.00 C ATOM 116 CH2 TRP A 11 0.641 -3.471 -4.500 1.00 0.00 C ATOM 0 H TRP A 11 -3.768 -0.714 -2.021 1.00 0.00 H new ATOM 0 HA TRP A 11 -6.031 -1.378 -3.787 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -4.197 -1.508 -5.510 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -4.425 0.080 -4.806 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -2.435 1.061 -3.283 1.00 0.00 H new ATOM 0 HE1 TRP A 11 0.039 0.384 -2.951 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -2.642 -3.590 -5.392 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 1.645 -1.852 -3.529 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -0.588 -4.945 -5.468 1.00 0.00 H new ATOM 0 HH2 TRP A 11 1.527 -4.087 -4.545 1.00 0.00 H new ATOM 127 N GLN A 12 -5.790 -3.825 -3.672 1.00 0.00 N ATOM 128 CA GLN A 12 -5.687 -5.278 -3.612 1.00 0.00 C ATOM 129 C GLN A 12 -4.757 -5.804 -4.701 1.00 0.00 C ATOM 130 O GLN A 12 -5.028 -5.647 -5.892 1.00 0.00 O ATOM 131 CB GLN A 12 -7.071 -5.914 -3.756 1.00 0.00 C ATOM 132 CG GLN A 12 -7.250 -7.176 -2.928 1.00 0.00 C ATOM 133 CD GLN A 12 -8.707 -7.506 -2.674 1.00 0.00 C ATOM 134 OE1 GLN A 12 -9.259 -7.169 -1.627 1.00 0.00 O ATOM 135 NE2 GLN A 12 -9.340 -8.170 -3.635 1.00 0.00 N ATOM 0 H GLN A 12 -6.716 -3.477 -3.923 1.00 0.00 H new ATOM 0 HA GLN A 12 -5.269 -5.548 -2.642 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -7.828 -5.187 -3.463 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -7.246 -6.150 -4.806 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.776 -8.013 -3.441 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -6.737 -7.056 -1.974 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -8.844 -8.430 -4.487 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -10.322 -8.420 -3.520 1.00 0.00 H new ATOM 144 N CYS A 13 -3.660 -6.427 -4.285 1.00 0.00 N ATOM 145 CA CYS A 13 -2.689 -6.975 -5.224 1.00 0.00 C ATOM 146 C CYS A 13 -3.386 -7.762 -6.330 1.00 0.00 C ATOM 147 O CYS A 13 -4.174 -8.673 -6.076 1.00 0.00 O ATOM 148 CB CYS A 13 -1.693 -7.876 -4.492 1.00 0.00 C ATOM 149 SG CYS A 13 -0.050 -7.959 -5.274 1.00 0.00 S ATOM 0 H CYS A 13 -3.421 -6.565 -3.303 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.151 -6.143 -5.678 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.579 -7.517 -3.469 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.106 -8.883 -4.432 1.00 0.00 H new ATOM 0 HG CYS A 13 0.844 -8.249 -4.376 1.00 0.00 H new ATOM 154 N PRO A 14 -3.089 -7.403 -7.588 1.00 0.00 N ATOM 155 CA PRO A 14 -3.675 -8.063 -8.759 1.00 0.00 C ATOM 156 C PRO A 14 -3.161 -9.487 -8.939 1.00 0.00 C ATOM 157 O PRO A 14 -3.478 -10.152 -9.925 1.00 0.00 O ATOM 158 CB PRO A 14 -3.225 -7.180 -9.926 1.00 0.00 C ATOM 159 CG PRO A 14 -1.978 -6.523 -9.445 1.00 0.00 C ATOM 160 CD PRO A 14 -2.157 -6.327 -7.965 1.00 0.00 C ATOM 0 HA PRO A 14 -4.757 -8.160 -8.673 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -3.040 -7.772 -10.822 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -3.987 -6.444 -10.182 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -1.105 -7.142 -9.654 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -1.820 -5.569 -9.949 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -1.210 -6.410 -7.431 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -2.566 -5.343 -7.737 1.00 0.00 H new ATOM 168 N GLY A 15 -2.365 -9.951 -7.980 1.00 0.00 N ATOM 169 CA GLY A 15 -1.821 -11.294 -8.052 1.00 0.00 C ATOM 170 C GLY A 15 -2.122 -12.110 -6.811 1.00 0.00 C ATOM 171 O GLY A 15 -2.534 -13.266 -6.903 1.00 0.00 O ATOM 0 H GLY A 15 -2.087 -9.420 -7.154 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -2.231 -11.802 -8.925 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.742 -11.238 -8.193 1.00 0.00 H new ATOM 175 N CYS A 16 -1.916 -11.507 -5.644 1.00 0.00 N ATOM 176 CA CYS A 16 -2.166 -12.185 -4.378 1.00 0.00 C ATOM 177 C CYS A 16 -3.329 -11.535 -3.634 1.00 0.00 C ATOM 178 O CYS A 16 -3.682 -11.947 -2.528 1.00 0.00 O ATOM 179 CB CYS A 16 -0.910 -12.160 -3.505 1.00 0.00 C ATOM 180 SG CYS A 16 -0.562 -10.540 -2.748 1.00 0.00 S ATOM 0 H CYS A 16 -1.576 -10.550 -5.550 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.429 -13.220 -4.595 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.015 -12.903 -2.715 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.054 -12.457 -4.110 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.199 -9.699 -3.670 1.00 0.00 H new ATOM 185 N THR A 17 -3.921 -10.515 -4.247 1.00 0.00 N ATOM 186 CA THR A 17 -5.043 -9.807 -3.644 1.00 0.00 C ATOM 187 C THR A 17 -4.727 -9.396 -2.210 1.00 0.00 C ATOM 188 O THR A 17 -5.567 -9.518 -1.319 1.00 0.00 O ATOM 189 CB THR A 17 -6.320 -10.669 -3.649 1.00 0.00 C ATOM 190 OG1 THR A 17 -6.102 -11.872 -2.902 1.00 0.00 O ATOM 191 CG2 THR A 17 -6.733 -11.016 -5.071 1.00 0.00 C ATOM 0 H THR A 17 -3.642 -10.161 -5.162 1.00 0.00 H new ATOM 0 HA THR A 17 -5.214 -8.915 -4.246 1.00 0.00 H new ATOM 0 HB THR A 17 -7.122 -10.094 -3.185 1.00 0.00 H new ATOM 0 HG1 THR A 17 -5.301 -11.771 -2.346 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.637 -11.625 -5.049 1.00 0.00 H new ATOM 0 HG22 THR A 17 -6.927 -10.099 -5.628 1.00 0.00 H new ATOM 0 HG23 THR A 17 -5.932 -11.573 -5.557 1.00 0.00 H new ATOM 199 N PHE A 18 -3.510 -8.908 -1.995 1.00 0.00 N ATOM 200 CA PHE A 18 -3.082 -8.478 -0.668 1.00 0.00 C ATOM 201 C PHE A 18 -3.248 -6.971 -0.505 1.00 0.00 C ATOM 202 O PHE A 18 -2.317 -6.203 -0.749 1.00 0.00 O ATOM 203 CB PHE A 18 -1.623 -8.871 -0.427 1.00 0.00 C ATOM 204 CG PHE A 18 -1.070 -8.356 0.870 1.00 0.00 C ATOM 205 CD1 PHE A 18 -1.451 -8.924 2.075 1.00 0.00 C ATOM 206 CD2 PHE A 18 -0.169 -7.303 0.885 1.00 0.00 C ATOM 207 CE1 PHE A 18 -0.943 -8.452 3.272 1.00 0.00 C ATOM 208 CE2 PHE A 18 0.342 -6.828 2.078 1.00 0.00 C ATOM 209 CZ PHE A 18 -0.046 -7.402 3.273 1.00 0.00 C ATOM 0 H PHE A 18 -2.803 -8.800 -2.722 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.712 -8.977 0.069 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -1.541 -9.958 -0.442 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -1.013 -8.494 -1.248 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -2.153 -9.745 2.080 1.00 0.00 H new ATOM 0 HD2 PHE A 18 0.137 -6.849 -0.046 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -1.247 -8.904 4.204 1.00 0.00 H new ATOM 0 HE2 PHE A 18 1.045 -6.008 2.076 1.00 0.00 H new ATOM 0 HZ PHE A 18 0.351 -7.030 4.206 1.00 0.00 H new ATOM 219 N ILE A 19 -4.440 -6.554 -0.090 1.00 0.00 N ATOM 220 CA ILE A 19 -4.728 -5.139 0.107 1.00 0.00 C ATOM 221 C ILE A 19 -3.491 -4.387 0.587 1.00 0.00 C ATOM 222 O ILE A 19 -3.194 -4.359 1.780 1.00 0.00 O ATOM 223 CB ILE A 19 -5.867 -4.932 1.123 1.00 0.00 C ATOM 224 CG1 ILE A 19 -7.184 -5.474 0.563 1.00 0.00 C ATOM 225 CG2 ILE A 19 -6.001 -3.458 1.475 1.00 0.00 C ATOM 226 CD1 ILE A 19 -7.772 -4.617 -0.536 1.00 0.00 C ATOM 0 H ILE A 19 -5.221 -7.176 0.116 1.00 0.00 H new ATOM 0 HA ILE A 19 -5.038 -4.743 -0.860 1.00 0.00 H new ATOM 0 HB ILE A 19 -5.627 -5.482 2.033 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -7.019 -6.481 0.179 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -7.907 -5.557 1.374 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -6.810 -3.328 2.194 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -5.068 -3.102 1.911 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -6.222 -2.887 0.573 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -8.704 -5.062 -0.885 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -7.969 -3.616 -0.151 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -7.067 -4.554 -1.365 1.00 0.00 H new ATOM 238 N ASN A 20 -2.774 -3.778 -0.352 1.00 0.00 N ATOM 239 CA ASN A 20 -1.569 -3.025 -0.025 1.00 0.00 C ATOM 240 C ASN A 20 -1.880 -1.538 0.120 1.00 0.00 C ATOM 241 O ASN A 20 -2.536 -0.943 -0.735 1.00 0.00 O ATOM 242 CB ASN A 20 -0.505 -3.231 -1.105 1.00 0.00 C ATOM 243 CG ASN A 20 0.172 -4.584 -0.998 1.00 0.00 C ATOM 244 OD1 ASN A 20 0.973 -4.820 -0.093 1.00 0.00 O ATOM 245 ND2 ASN A 20 -0.147 -5.480 -1.925 1.00 0.00 N ATOM 0 H ASN A 20 -3.007 -3.791 -1.345 1.00 0.00 H new ATOM 0 HA ASN A 20 -1.187 -3.394 0.927 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -0.966 -3.135 -2.088 1.00 0.00 H new ATOM 0 HB3 ASN A 20 0.246 -2.445 -1.026 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.277 -6.407 -1.905 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -0.816 -5.241 -2.657 1.00 0.00 H new ATOM 252 N LYS A 21 -1.405 -0.944 1.209 1.00 0.00 N ATOM 253 CA LYS A 21 -1.629 0.473 1.468 1.00 0.00 C ATOM 254 C LYS A 21 -1.554 1.281 0.176 1.00 0.00 C ATOM 255 O LYS A 21 -0.820 0.943 -0.753 1.00 0.00 O ATOM 256 CB LYS A 21 -0.600 0.999 2.471 1.00 0.00 C ATOM 257 CG LYS A 21 -0.719 0.373 3.850 1.00 0.00 C ATOM 258 CD LYS A 21 0.459 0.745 4.735 1.00 0.00 C ATOM 259 CE LYS A 21 1.692 -0.077 4.395 1.00 0.00 C ATOM 260 NZ LYS A 21 2.510 0.565 3.329 1.00 0.00 N ATOM 0 H LYS A 21 -0.862 -1.423 1.927 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.628 0.586 1.889 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.401 0.814 2.082 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.712 2.079 2.561 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -1.646 0.700 4.320 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.775 -0.711 3.755 1.00 0.00 H new ATOM 0 HD2 LYS A 21 0.683 1.805 4.618 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.193 0.589 5.781 1.00 0.00 H new ATOM 0 HE2 LYS A 21 2.300 -0.207 5.290 1.00 0.00 H new ATOM 0 HE3 LYS A 21 1.387 -1.072 4.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 2.522 -0.045 2.486 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 2.097 1.487 3.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 3.482 0.701 3.672 1.00 0.00 H new ATOM 274 N PRO A 22 -2.329 2.374 0.115 1.00 0.00 N ATOM 275 CA PRO A 22 -2.366 3.253 -1.058 1.00 0.00 C ATOM 276 C PRO A 22 -1.072 4.041 -1.233 1.00 0.00 C ATOM 277 O PRO A 22 -0.844 4.659 -2.273 1.00 0.00 O ATOM 278 CB PRO A 22 -3.531 4.199 -0.756 1.00 0.00 C ATOM 279 CG PRO A 22 -3.632 4.211 0.731 1.00 0.00 C ATOM 280 CD PRO A 22 -3.228 2.836 1.185 1.00 0.00 C ATOM 0 HA PRO A 22 -2.484 2.691 -1.985 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.342 5.198 -1.148 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.456 3.847 -1.213 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -2.979 4.971 1.160 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.647 4.445 1.051 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.723 2.864 2.150 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -4.091 2.180 1.296 1.00 0.00 H new ATOM 288 N THR A 23 -0.225 4.014 -0.208 1.00 0.00 N ATOM 289 CA THR A 23 1.046 4.726 -0.249 1.00 0.00 C ATOM 290 C THR A 23 2.164 3.826 -0.762 1.00 0.00 C ATOM 291 O THR A 23 3.172 4.307 -1.282 1.00 0.00 O ATOM 292 CB THR A 23 1.433 5.264 1.142 1.00 0.00 C ATOM 293 OG1 THR A 23 1.480 4.190 2.087 1.00 0.00 O ATOM 294 CG2 THR A 23 0.439 6.316 1.611 1.00 0.00 C ATOM 0 H THR A 23 -0.397 3.507 0.660 1.00 0.00 H new ATOM 0 HA THR A 23 0.917 5.565 -0.932 1.00 0.00 H new ATOM 0 HB THR A 23 2.418 5.725 1.068 1.00 0.00 H new ATOM 0 HG1 THR A 23 1.728 4.540 2.968 1.00 0.00 H new ATOM 0 HG21 THR A 23 0.733 6.681 2.595 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.427 7.146 0.905 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.556 5.876 1.670 1.00 0.00 H new ATOM 302 N ARG A 24 1.981 2.518 -0.613 1.00 0.00 N ATOM 303 CA ARG A 24 2.975 1.551 -1.062 1.00 0.00 C ATOM 304 C ARG A 24 2.587 0.959 -2.414 1.00 0.00 C ATOM 305 O ARG A 24 1.736 0.074 -2.511 1.00 0.00 O ATOM 306 CB ARG A 24 3.131 0.433 -0.030 1.00 0.00 C ATOM 307 CG ARG A 24 4.375 -0.416 -0.236 1.00 0.00 C ATOM 308 CD ARG A 24 4.212 -1.800 0.373 1.00 0.00 C ATOM 309 NE ARG A 24 4.658 -1.843 1.763 1.00 0.00 N ATOM 310 CZ ARG A 24 5.923 -2.025 2.124 1.00 0.00 C ATOM 311 NH1 ARG A 24 6.863 -2.182 1.202 1.00 0.00 N ATOM 312 NH2 ARG A 24 6.250 -2.052 3.410 1.00 0.00 N ATOM 0 H ARG A 24 1.153 2.104 -0.185 1.00 0.00 H new ATOM 0 HA ARG A 24 3.927 2.071 -1.172 1.00 0.00 H new ATOM 0 HB2 ARG A 24 3.162 0.872 0.967 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.252 -0.210 -0.068 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.581 -0.508 -1.302 1.00 0.00 H new ATOM 0 HG3 ARG A 24 5.235 0.081 0.213 1.00 0.00 H new ATOM 0 HD2 ARG A 24 3.165 -2.099 0.319 1.00 0.00 H new ATOM 0 HD3 ARG A 24 4.780 -2.523 -0.212 1.00 0.00 H new ATOM 0 HE ARG A 24 3.959 -1.727 2.497 1.00 0.00 H new ATOM 0 HH11 ARG A 24 6.615 -2.163 0.213 1.00 0.00 H new ATOM 0 HH12 ARG A 24 7.834 -2.322 1.482 1.00 0.00 H new ATOM 0 HH21 ARG A 24 5.529 -1.933 4.122 1.00 0.00 H new ATOM 0 HH22 ARG A 24 7.222 -2.192 3.686 1.00 0.00 H new ATOM 326 N PRO A 25 3.223 1.459 -3.484 1.00 0.00 N ATOM 327 CA PRO A 25 2.961 0.995 -4.849 1.00 0.00 C ATOM 328 C PRO A 25 3.469 -0.423 -5.087 1.00 0.00 C ATOM 329 O PRO A 25 3.387 -0.944 -6.198 1.00 0.00 O ATOM 330 CB PRO A 25 3.733 1.992 -5.717 1.00 0.00 C ATOM 331 CG PRO A 25 4.818 2.502 -4.834 1.00 0.00 C ATOM 332 CD PRO A 25 4.248 2.516 -3.442 1.00 0.00 C ATOM 0 HA PRO A 25 1.894 0.955 -5.068 1.00 0.00 H new ATOM 0 HB2 PRO A 25 4.140 1.511 -6.606 1.00 0.00 H new ATOM 0 HB3 PRO A 25 3.088 2.801 -6.059 1.00 0.00 H new ATOM 0 HG2 PRO A 25 5.699 1.862 -4.889 1.00 0.00 H new ATOM 0 HG3 PRO A 25 5.131 3.501 -5.138 1.00 0.00 H new ATOM 0 HD2 PRO A 25 5.011 2.306 -2.693 1.00 0.00 H new ATOM 0 HD3 PRO A 25 3.816 3.486 -3.194 1.00 0.00 H new ATOM 340 N GLY A 26 3.994 -1.043 -4.034 1.00 0.00 N ATOM 341 CA GLY A 26 4.508 -2.396 -4.150 1.00 0.00 C ATOM 342 C GLY A 26 3.801 -3.365 -3.223 1.00 0.00 C ATOM 343 O GLY A 26 3.209 -2.960 -2.222 1.00 0.00 O ATOM 0 H GLY A 26 4.073 -0.633 -3.103 1.00 0.00 H new ATOM 0 HA2 GLY A 26 4.398 -2.736 -5.180 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.575 -2.397 -3.927 1.00 0.00 H new ATOM 347 N CYS A 27 3.862 -4.650 -3.556 1.00 0.00 N ATOM 348 CA CYS A 27 3.221 -5.681 -2.748 1.00 0.00 C ATOM 349 C CYS A 27 4.187 -6.230 -1.702 1.00 0.00 C ATOM 350 O CYS A 27 5.400 -6.055 -1.811 1.00 0.00 O ATOM 351 CB CYS A 27 2.717 -6.817 -3.640 1.00 0.00 C ATOM 352 SG CYS A 27 2.579 -8.423 -2.791 1.00 0.00 S ATOM 0 H CYS A 27 4.349 -5.002 -4.380 1.00 0.00 H new ATOM 0 HA CYS A 27 2.373 -5.230 -2.233 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.740 -6.545 -4.040 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.391 -6.924 -4.490 1.00 0.00 H new ATOM 0 HG CYS A 27 2.297 -9.350 -3.658 1.00 0.00 H new ATOM 357 N GLU A 28 3.639 -6.896 -0.690 1.00 0.00 N ATOM 358 CA GLU A 28 4.453 -7.471 0.375 1.00 0.00 C ATOM 359 C GLU A 28 4.533 -8.989 0.239 1.00 0.00 C ATOM 360 O GLU A 28 5.598 -9.582 0.411 1.00 0.00 O ATOM 361 CB GLU A 28 3.877 -7.100 1.743 1.00 0.00 C ATOM 362 CG GLU A 28 4.648 -7.695 2.909 1.00 0.00 C ATOM 363 CD GLU A 28 4.300 -9.150 3.156 1.00 0.00 C ATOM 364 OE1 GLU A 28 3.145 -9.428 3.540 1.00 0.00 O ATOM 365 OE2 GLU A 28 5.185 -10.011 2.965 1.00 0.00 O ATOM 0 H GLU A 28 2.636 -7.051 -0.585 1.00 0.00 H new ATOM 0 HA GLU A 28 5.460 -7.062 0.290 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.867 -6.014 1.841 1.00 0.00 H new ATOM 0 HB3 GLU A 28 2.841 -7.435 1.795 1.00 0.00 H new ATOM 0 HG2 GLU A 28 5.717 -7.609 2.715 1.00 0.00 H new ATOM 0 HG3 GLU A 28 4.440 -7.118 3.810 1.00 0.00 H new ATOM 372 N MET A 29 3.400 -9.610 -0.068 1.00 0.00 N ATOM 373 CA MET A 29 3.341 -11.059 -0.227 1.00 0.00 C ATOM 374 C MET A 29 4.161 -11.507 -1.433 1.00 0.00 C ATOM 375 O MET A 29 5.272 -12.018 -1.286 1.00 0.00 O ATOM 376 CB MET A 29 1.891 -11.518 -0.383 1.00 0.00 C ATOM 377 CG MET A 29 1.101 -11.487 0.915 1.00 0.00 C ATOM 378 SD MET A 29 1.336 -12.974 1.907 1.00 0.00 S ATOM 379 CE MET A 29 1.787 -12.260 3.487 1.00 0.00 C ATOM 0 H MET A 29 2.510 -9.133 -0.212 1.00 0.00 H new ATOM 0 HA MET A 29 3.764 -11.515 0.668 1.00 0.00 H new ATOM 0 HB2 MET A 29 1.394 -10.883 -1.116 1.00 0.00 H new ATOM 0 HB3 MET A 29 1.880 -12.533 -0.781 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.400 -10.616 1.497 1.00 0.00 H new ATOM 0 HG3 MET A 29 0.041 -11.370 0.688 1.00 0.00 H new ATOM 0 HE1 MET A 29 1.621 -12.992 4.278 1.00 0.00 H new ATOM 0 HE2 MET A 29 2.839 -11.976 3.471 1.00 0.00 H new ATOM 0 HE3 MET A 29 1.176 -11.378 3.675 1.00 0.00 H new ATOM 389 N CYS A 30 3.607 -11.312 -2.625 1.00 0.00 N ATOM 390 CA CYS A 30 4.286 -11.697 -3.857 1.00 0.00 C ATOM 391 C CYS A 30 5.087 -10.529 -4.423 1.00 0.00 C ATOM 392 O CYS A 30 5.463 -10.531 -5.596 1.00 0.00 O ATOM 393 CB CYS A 30 3.270 -12.183 -4.893 1.00 0.00 C ATOM 394 SG CYS A 30 2.097 -10.902 -5.442 1.00 0.00 S ATOM 0 H CYS A 30 2.689 -10.889 -2.764 1.00 0.00 H new ATOM 0 HA CYS A 30 4.975 -12.509 -3.625 1.00 0.00 H new ATOM 0 HB2 CYS A 30 3.807 -12.565 -5.761 1.00 0.00 H new ATOM 0 HB3 CYS A 30 2.709 -13.018 -4.472 1.00 0.00 H new ATOM 0 HG CYS A 30 1.169 -10.750 -4.544 1.00 0.00 H new ATOM 399 N CYS A 31 5.346 -9.533 -3.583 1.00 0.00 N ATOM 400 CA CYS A 31 6.102 -8.358 -3.999 1.00 0.00 C ATOM 401 C CYS A 31 5.822 -8.020 -5.460 1.00 0.00 C ATOM 402 O CYS A 31 6.712 -7.577 -6.187 1.00 0.00 O ATOM 403 CB CYS A 31 7.600 -8.591 -3.795 1.00 0.00 C ATOM 404 SG CYS A 31 8.110 -8.637 -2.061 1.00 0.00 S ATOM 0 H CYS A 31 5.043 -9.516 -2.609 1.00 0.00 H new ATOM 0 HA CYS A 31 5.785 -7.516 -3.383 1.00 0.00 H new ATOM 0 HB2 CYS A 31 7.878 -9.532 -4.270 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.152 -7.801 -4.304 1.00 0.00 H new ATOM 0 HG CYS A 31 7.095 -8.967 -1.319 1.00 0.00 H new ATOM 410 N ARG A 32 4.581 -8.234 -5.884 1.00 0.00 N ATOM 411 CA ARG A 32 4.184 -7.956 -7.259 1.00 0.00 C ATOM 412 C ARG A 32 3.820 -6.484 -7.432 1.00 0.00 C ATOM 413 O ARG A 32 2.797 -6.024 -6.925 1.00 0.00 O ATOM 414 CB ARG A 32 2.999 -8.837 -7.659 1.00 0.00 C ATOM 415 CG ARG A 32 2.590 -8.683 -9.115 1.00 0.00 C ATOM 416 CD ARG A 32 1.101 -8.923 -9.303 1.00 0.00 C ATOM 417 NE ARG A 32 0.776 -9.300 -10.676 1.00 0.00 N ATOM 418 CZ ARG A 32 0.838 -8.460 -11.703 1.00 0.00 C ATOM 419 NH1 ARG A 32 1.209 -7.202 -11.513 1.00 0.00 N ATOM 420 NH2 ARG A 32 0.527 -8.879 -12.924 1.00 0.00 N ATOM 0 H ARG A 32 3.833 -8.599 -5.295 1.00 0.00 H new ATOM 0 HA ARG A 32 5.030 -8.182 -7.908 1.00 0.00 H new ATOM 0 HB2 ARG A 32 3.252 -9.880 -7.470 1.00 0.00 H new ATOM 0 HB3 ARG A 32 2.147 -8.596 -7.024 1.00 0.00 H new ATOM 0 HG2 ARG A 32 2.845 -7.682 -9.462 1.00 0.00 H new ATOM 0 HG3 ARG A 32 3.153 -9.386 -9.729 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.772 -9.709 -8.624 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.552 -8.020 -9.035 1.00 0.00 H new ATOM 0 HE ARG A 32 0.485 -10.261 -10.856 1.00 0.00 H new ATOM 0 HH11 ARG A 32 1.448 -6.877 -10.576 1.00 0.00 H new ATOM 0 HH12 ARG A 32 1.256 -6.559 -12.304 1.00 0.00 H new ATOM 0 HH21 ARG A 32 0.240 -9.846 -13.074 1.00 0.00 H new ATOM 0 HH22 ARG A 32 0.575 -8.233 -13.712 1.00 0.00 H new ATOM 434 N ALA A 33 4.663 -5.751 -8.151 1.00 0.00 N ATOM 435 CA ALA A 33 4.429 -4.333 -8.392 1.00 0.00 C ATOM 436 C ALA A 33 2.937 -4.028 -8.468 1.00 0.00 C ATOM 437 O ALA A 33 2.148 -4.852 -8.932 1.00 0.00 O ATOM 438 CB ALA A 33 5.125 -3.893 -9.671 1.00 0.00 C ATOM 0 H ALA A 33 5.515 -6.116 -8.577 1.00 0.00 H new ATOM 0 HA ALA A 33 4.845 -3.774 -7.554 1.00 0.00 H new ATOM 0 HB1 ALA A 33 4.942 -2.832 -9.838 1.00 0.00 H new ATOM 0 HB2 ALA A 33 6.197 -4.066 -9.580 1.00 0.00 H new ATOM 0 HB3 ALA A 33 4.736 -4.466 -10.513 1.00 0.00 H new ATOM 444 N ARG A 34 2.556 -2.840 -8.010 1.00 0.00 N ATOM 445 CA ARG A 34 1.158 -2.428 -8.025 1.00 0.00 C ATOM 446 C ARG A 34 0.686 -2.156 -9.450 1.00 0.00 C ATOM 447 O ARG A 34 1.413 -1.604 -10.276 1.00 0.00 O ATOM 448 CB ARG A 34 0.963 -1.178 -7.164 1.00 0.00 C ATOM 449 CG ARG A 34 -0.442 -0.603 -7.234 1.00 0.00 C ATOM 450 CD ARG A 34 -0.481 0.835 -6.741 1.00 0.00 C ATOM 451 NE ARG A 34 0.127 1.757 -7.696 1.00 0.00 N ATOM 452 CZ ARG A 34 0.639 2.935 -7.356 1.00 0.00 C ATOM 453 NH1 ARG A 34 0.616 3.331 -6.091 1.00 0.00 N ATOM 454 NH2 ARG A 34 1.175 3.719 -8.282 1.00 0.00 N ATOM 0 H ARG A 34 3.196 -2.146 -7.624 1.00 0.00 H new ATOM 0 HA ARG A 34 0.561 -3.242 -7.613 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.195 -1.421 -6.127 1.00 0.00 H new ATOM 0 HB3 ARG A 34 1.675 -0.415 -7.480 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.803 -0.646 -8.262 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -1.116 -1.213 -6.633 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -1.515 1.129 -6.561 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.041 0.905 -5.787 1.00 0.00 H new ATOM 0 HE ARG A 34 0.161 1.482 -8.678 1.00 0.00 H new ATOM 0 HH11 ARG A 34 0.205 2.731 -5.376 1.00 0.00 H new ATOM 0 HH12 ARG A 34 1.010 4.236 -5.833 1.00 0.00 H new ATOM 0 HH21 ARG A 34 1.194 3.418 -9.256 1.00 0.00 H new ATOM 0 HH22 ARG A 34 1.568 4.623 -8.020 1.00 0.00 H new ATOM 468 N PRO A 35 -0.561 -2.552 -9.747 1.00 0.00 N ATOM 469 CA PRO A 35 -1.157 -2.362 -11.072 1.00 0.00 C ATOM 470 C PRO A 35 -1.447 -0.895 -11.372 1.00 0.00 C ATOM 471 O PRO A 35 -2.203 -0.243 -10.652 1.00 0.00 O ATOM 472 CB PRO A 35 -2.461 -3.159 -10.992 1.00 0.00 C ATOM 473 CG PRO A 35 -2.798 -3.190 -9.541 1.00 0.00 C ATOM 474 CD PRO A 35 -1.484 -3.217 -8.811 1.00 0.00 C ATOM 0 HA PRO A 35 -0.490 -2.689 -11.870 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -3.252 -2.683 -11.572 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -2.335 -4.166 -11.391 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -3.384 -2.316 -9.258 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -3.397 -4.067 -9.298 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -1.542 -2.688 -7.860 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -1.168 -4.236 -8.590 1.00 0.00 H new