USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 206 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 Single : A 1 GLU N :NH3+ 167:sc= -0.275 (180deg=-0.938!) USER MOD Single : A 2 ASN : amide:sc= -0.119 K(o=-0.12,f=-3!) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl -157:sc= -0.216 (180deg=-0.909) USER MOD Single : A 14 THR OG1 : rot -170:sc= 0.0374 USER MOD Single : A 20 LYS NZ :NH3+ 157:sc= -0.249 (180deg=-0.932) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0224 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -1.02 K(o=-1,f=0) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -15.449 2.589 10.904 1.00 10.50 N ATOM 2 CA GLU A 1 -14.228 1.813 10.594 1.00 10.04 C ATOM 3 C GLU A 1 -13.888 1.916 9.110 1.00 9.26 C ATOM 4 O GLU A 1 -13.094 1.131 8.588 1.00 9.23 O ATOM 5 CB GLU A 1 -14.410 0.338 10.987 1.00 10.50 C ATOM 6 CG GLU A 1 -15.414 -0.433 10.134 1.00 10.97 C ATOM 7 CD GLU A 1 -16.818 0.133 10.221 1.00 11.71 C ATOM 8 OE1 GLU A 1 -17.143 1.053 9.445 1.00 12.08 O ATOM 9 OE2 GLU A 1 -17.606 -0.377 11.039 1.00 12.06 O ATOM 0 H1 GLU A 1 -15.790 2.336 11.853 1.00 10.50 H new ATOM 0 H2 GLU A 1 -15.231 3.605 10.874 1.00 10.50 H new ATOM 0 H3 GLU A 1 -16.186 2.372 10.203 1.00 10.50 H new ATOM 0 HA GLU A 1 -13.405 2.232 11.173 1.00 10.04 H new ATOM 0 HB2 GLU A 1 -13.443 -0.162 10.926 1.00 10.50 H new ATOM 0 HB3 GLU A 1 -14.728 0.291 12.029 1.00 10.50 H new ATOM 0 HG2 GLU A 1 -15.086 -0.420 9.095 1.00 10.97 H new ATOM 0 HG3 GLU A 1 -15.428 -1.476 10.451 1.00 10.97 H new ATOM 18 N ASN A 2 -14.479 2.894 8.434 1.00 8.86 N ATOM 19 CA ASN A 2 -14.255 3.069 7.006 1.00 8.32 C ATOM 20 C ASN A 2 -12.995 3.894 6.789 1.00 7.55 C ATOM 21 O ASN A 2 -12.927 5.052 7.201 1.00 7.54 O ATOM 22 CB ASN A 2 -15.463 3.748 6.356 1.00 8.75 C ATOM 23 CG ASN A 2 -15.473 3.628 4.839 1.00 9.03 C ATOM 24 OD1 ASN A 2 -14.425 3.535 4.196 1.00 9.05 O ATOM 25 ND2 ASN A 2 -16.659 3.628 4.258 1.00 9.50 N ATOM 0 H ASN A 2 -15.114 3.575 8.850 1.00 8.86 H new ATOM 0 HA ASN A 2 -14.125 2.092 6.540 1.00 8.32 H new ATOM 0 HB2 ASN A 2 -16.377 3.308 6.755 1.00 8.75 H new ATOM 0 HB3 ASN A 2 -15.470 4.803 6.631 1.00 8.75 H new ATOM 0 HD21 ASN A 2 -16.730 3.549 3.244 1.00 9.50 H new ATOM 0 HD22 ASN A 2 -17.504 3.707 4.824 1.00 9.50 H new ATOM 32 N PHE A 3 -11.998 3.292 6.167 1.00 7.21 N ATOM 33 CA PHE A 3 -10.710 3.943 5.988 1.00 6.75 C ATOM 34 C PHE A 3 -10.704 4.838 4.750 1.00 6.33 C ATOM 35 O PHE A 3 -11.523 4.671 3.843 1.00 6.52 O ATOM 36 CB PHE A 3 -9.597 2.903 5.886 1.00 7.16 C ATOM 37 CG PHE A 3 -9.445 2.060 7.118 1.00 7.59 C ATOM 38 CD1 PHE A 3 -8.875 2.580 8.267 1.00 7.71 C ATOM 39 CD2 PHE A 3 -9.876 0.744 7.125 1.00 8.15 C ATOM 40 CE1 PHE A 3 -8.743 1.803 9.404 1.00 8.43 C ATOM 41 CE2 PHE A 3 -9.746 -0.038 8.256 1.00 8.82 C ATOM 42 CZ PHE A 3 -9.157 0.509 9.406 1.00 8.99 C ATOM 0 H PHE A 3 -12.054 2.352 5.776 1.00 7.21 H new ATOM 0 HA PHE A 3 -10.533 4.571 6.861 1.00 6.75 H new ATOM 0 HB2 PHE A 3 -9.796 2.253 5.034 1.00 7.16 H new ATOM 0 HB3 PHE A 3 -8.654 3.411 5.686 1.00 7.16 H new ATOM 0 HD1 PHE A 3 -8.530 3.603 8.276 1.00 7.71 H new ATOM 0 HD2 PHE A 3 -10.320 0.324 6.234 1.00 8.15 H new ATOM 0 HE1 PHE A 3 -8.308 2.228 10.296 1.00 8.43 H new ATOM 0 HE2 PHE A 3 -10.094 -1.060 8.255 1.00 8.82 H new ATOM 0 HZ PHE A 3 -9.033 -0.097 10.291 1.00 8.99 H new ATOM 52 N SER A 4 -9.763 5.775 4.715 1.00 6.16 N ATOM 53 CA SER A 4 -9.658 6.720 3.617 1.00 6.20 C ATOM 54 C SER A 4 -9.091 6.040 2.375 1.00 5.49 C ATOM 55 O SER A 4 -7.885 6.078 2.123 1.00 5.88 O ATOM 56 CB SER A 4 -8.771 7.892 4.030 1.00 6.76 C ATOM 57 OG SER A 4 -9.141 8.372 5.309 1.00 6.99 O ATOM 0 H SER A 4 -9.058 5.898 5.442 1.00 6.16 H new ATOM 0 HA SER A 4 -10.654 7.092 3.377 1.00 6.20 H new ATOM 0 HB2 SER A 4 -7.727 7.578 4.042 1.00 6.76 H new ATOM 0 HB3 SER A 4 -8.855 8.694 3.297 1.00 6.76 H new ATOM 0 HG SER A 4 -8.561 9.122 5.558 1.00 6.99 H new ATOM 63 N GLY A 5 -9.962 5.385 1.633 1.00 4.78 N ATOM 64 CA GLY A 5 -9.556 4.703 0.431 1.00 4.43 C ATOM 65 C GLY A 5 -10.113 3.304 0.389 1.00 3.58 C ATOM 66 O GLY A 5 -11.327 3.117 0.337 1.00 3.80 O ATOM 0 H GLY A 5 -10.957 5.314 1.846 1.00 4.78 H new ATOM 0 HA2 GLY A 5 -9.898 5.261 -0.441 1.00 4.43 H new ATOM 0 HA3 GLY A 5 -8.468 4.667 0.379 1.00 4.43 H new ATOM 70 N GLY A 6 -9.236 2.321 0.445 1.00 3.10 N ATOM 71 CA GLY A 6 -9.677 0.945 0.445 1.00 2.68 C ATOM 72 C GLY A 6 -8.671 0.009 -0.183 1.00 2.10 C ATOM 73 O GLY A 6 -8.986 -0.690 -1.146 1.00 2.37 O ATOM 0 H GLY A 6 -8.225 2.449 0.491 1.00 3.10 H new ATOM 0 HA2 GLY A 6 -9.869 0.630 1.471 1.00 2.68 H new ATOM 0 HA3 GLY A 6 -10.622 0.871 -0.094 1.00 2.68 H new ATOM 77 N CYS A 7 -7.463 -0.016 0.361 1.00 1.51 N ATOM 78 CA CYS A 7 -6.438 -0.921 -0.131 1.00 1.01 C ATOM 79 C CYS A 7 -6.693 -2.317 0.419 1.00 0.75 C ATOM 80 O CYS A 7 -6.842 -2.495 1.629 1.00 0.87 O ATOM 81 CB CYS A 7 -5.054 -0.430 0.278 1.00 0.65 C ATOM 82 SG CYS A 7 -4.795 1.354 0.016 1.00 1.05 S ATOM 0 H CYS A 7 -7.171 0.576 1.138 1.00 1.51 H new ATOM 0 HA CYS A 7 -6.477 -0.952 -1.220 1.00 1.01 H new ATOM 0 HB2 CYS A 7 -4.895 -0.659 1.332 1.00 0.65 H new ATOM 0 HB3 CYS A 7 -4.302 -0.983 -0.285 1.00 0.65 H new ATOM 87 N VAL A 8 -6.743 -3.294 -0.471 1.00 0.63 N ATOM 88 CA VAL A 8 -7.205 -4.624 -0.109 1.00 0.60 C ATOM 89 C VAL A 8 -6.077 -5.447 0.535 1.00 0.39 C ATOM 90 O VAL A 8 -4.964 -4.949 0.742 1.00 0.36 O ATOM 91 CB VAL A 8 -7.805 -5.348 -1.349 1.00 0.85 C ATOM 92 CG1 VAL A 8 -6.714 -5.893 -2.263 1.00 1.46 C ATOM 93 CG2 VAL A 8 -8.784 -6.445 -0.941 1.00 1.26 C ATOM 0 H VAL A 8 -6.470 -3.192 -1.448 1.00 0.63 H new ATOM 0 HA VAL A 8 -7.995 -4.522 0.635 1.00 0.60 H new ATOM 0 HB VAL A 8 -8.365 -4.603 -1.915 1.00 0.85 H new ATOM 0 HG11 VAL A 8 -7.171 -6.392 -3.118 1.00 1.46 H new ATOM 0 HG12 VAL A 8 -6.089 -5.072 -2.614 1.00 1.46 H new ATOM 0 HG13 VAL A 8 -6.101 -6.606 -1.712 1.00 1.46 H new ATOM 0 HG21 VAL A 8 -9.182 -6.928 -1.834 1.00 1.26 H new ATOM 0 HG22 VAL A 8 -8.268 -7.184 -0.328 1.00 1.26 H new ATOM 0 HG23 VAL A 8 -9.603 -6.008 -0.369 1.00 1.26 H new ATOM 103 N ALA A 9 -6.385 -6.688 0.894 1.00 0.42 N ATOM 104 CA ALA A 9 -5.416 -7.575 1.517 1.00 0.42 C ATOM 105 C ALA A 9 -4.189 -7.750 0.643 1.00 0.38 C ATOM 106 O ALA A 9 -4.294 -7.958 -0.566 1.00 0.84 O ATOM 107 CB ALA A 9 -6.049 -8.922 1.823 1.00 0.66 C ATOM 0 H ALA A 9 -7.307 -7.103 0.762 1.00 0.42 H new ATOM 0 HA ALA A 9 -5.097 -7.118 2.454 1.00 0.42 H new ATOM 0 HB1 ALA A 9 -5.310 -9.574 2.289 1.00 0.66 H new ATOM 0 HB2 ALA A 9 -6.890 -8.783 2.502 1.00 0.66 H new ATOM 0 HB3 ALA A 9 -6.402 -9.377 0.897 1.00 0.66 H new ATOM 113 N GLY A 10 -3.031 -7.659 1.265 1.00 0.32 N ATOM 114 CA GLY A 10 -1.794 -7.726 0.529 1.00 0.28 C ATOM 115 C GLY A 10 -1.285 -6.349 0.160 1.00 0.22 C ATOM 116 O GLY A 10 -0.322 -6.225 -0.593 1.00 0.32 O ATOM 0 H GLY A 10 -2.925 -7.539 2.272 1.00 0.32 H new ATOM 0 HA2 GLY A 10 -1.043 -8.243 1.126 1.00 0.28 H new ATOM 0 HA3 GLY A 10 -1.941 -8.314 -0.377 1.00 0.28 H new ATOM 120 N TYR A 11 -1.945 -5.311 0.672 1.00 0.14 N ATOM 121 CA TYR A 11 -1.523 -3.943 0.413 1.00 0.14 C ATOM 122 C TYR A 11 -1.383 -3.129 1.689 1.00 0.21 C ATOM 123 O TYR A 11 -2.354 -2.922 2.425 1.00 0.35 O ATOM 124 CB TYR A 11 -2.494 -3.262 -0.539 1.00 0.20 C ATOM 125 CG TYR A 11 -2.503 -3.892 -1.903 1.00 0.22 C ATOM 126 CD1 TYR A 11 -1.588 -3.494 -2.864 1.00 0.22 C ATOM 127 CD2 TYR A 11 -3.436 -4.860 -2.241 1.00 0.38 C ATOM 128 CE1 TYR A 11 -1.597 -4.042 -4.124 1.00 0.28 C ATOM 129 CE2 TYR A 11 -3.458 -5.415 -3.502 1.00 0.47 C ATOM 130 CZ TYR A 11 -2.503 -5.101 -4.400 1.00 0.38 C ATOM 131 OH TYR A 11 -2.554 -5.554 -5.704 1.00 0.49 O ATOM 0 H TYR A 11 -2.770 -5.395 1.266 1.00 0.14 H new ATOM 0 HA TYR A 11 -0.537 -3.994 -0.049 1.00 0.14 H new ATOM 0 HB2 TYR A 11 -3.498 -3.302 -0.118 1.00 0.20 H new ATOM 0 HB3 TYR A 11 -2.229 -2.209 -0.631 1.00 0.20 H new ATOM 0 HD1 TYR A 11 -0.855 -2.740 -2.619 1.00 0.22 H new ATOM 0 HD2 TYR A 11 -4.157 -5.184 -1.505 1.00 0.38 H new ATOM 0 HE1 TYR A 11 -0.929 -3.675 -4.889 1.00 0.28 H new ATOM 0 HE2 TYR A 11 -4.244 -6.105 -3.772 1.00 0.47 H new ATOM 0 HH TYR A 11 -3.208 -6.280 -5.773 1.00 0.49 H new ATOM 141 N MET A 12 -0.165 -2.673 1.941 1.00 0.28 N ATOM 142 CA MET A 12 0.089 -1.739 3.021 1.00 0.40 C ATOM 143 C MET A 12 -0.066 -0.328 2.474 1.00 0.34 C ATOM 144 O MET A 12 -0.084 -0.129 1.258 1.00 0.41 O ATOM 145 CB MET A 12 1.488 -1.937 3.616 1.00 0.57 C ATOM 146 CG MET A 12 2.623 -1.558 2.685 1.00 1.09 C ATOM 147 SD MET A 12 4.243 -1.759 3.453 1.00 2.12 S ATOM 148 CE MET A 12 4.106 -0.648 4.855 1.00 2.36 C ATOM 0 H MET A 12 0.664 -2.937 1.409 1.00 0.28 H new ATOM 0 HA MET A 12 -0.625 -1.912 3.826 1.00 0.40 H new ATOM 0 HB2 MET A 12 1.569 -1.345 4.528 1.00 0.57 H new ATOM 0 HB3 MET A 12 1.603 -2.982 3.903 1.00 0.57 H new ATOM 0 HG2 MET A 12 2.572 -2.172 1.786 1.00 1.09 H new ATOM 0 HG3 MET A 12 2.500 -0.522 2.370 1.00 1.09 H new ATOM 0 HE1 MET A 12 5.102 -0.346 5.179 1.00 2.36 H new ATOM 0 HE2 MET A 12 3.535 0.234 4.566 1.00 2.36 H new ATOM 0 HE3 MET A 12 3.597 -1.157 5.674 1.00 2.36 H new ATOM 158 N ARG A 13 -0.195 0.650 3.342 1.00 0.39 N ATOM 159 CA ARG A 13 -0.468 1.999 2.884 1.00 0.33 C ATOM 160 C ARG A 13 0.639 2.953 3.284 1.00 0.26 C ATOM 161 O ARG A 13 1.291 2.780 4.315 1.00 0.34 O ATOM 162 CB ARG A 13 -1.808 2.503 3.429 1.00 0.41 C ATOM 163 CG ARG A 13 -3.032 1.793 2.860 1.00 0.56 C ATOM 164 CD ARG A 13 -3.201 0.389 3.416 1.00 0.78 C ATOM 165 NE ARG A 13 -3.254 0.363 4.883 1.00 1.46 N ATOM 166 CZ ARG A 13 -3.264 -0.759 5.617 1.00 2.35 C ATOM 167 NH1 ARG A 13 -3.177 -1.946 5.029 1.00 2.82 N ATOM 168 NH2 ARG A 13 -3.329 -0.686 6.941 1.00 3.00 N ATOM 0 H ARG A 13 -0.117 0.543 4.353 1.00 0.39 H new ATOM 0 HA ARG A 13 -0.519 1.966 1.796 1.00 0.33 H new ATOM 0 HB2 ARG A 13 -1.810 2.390 4.513 1.00 0.41 H new ATOM 0 HB3 ARG A 13 -1.893 3.569 3.219 1.00 0.41 H new ATOM 0 HG2 ARG A 13 -3.924 2.378 3.083 1.00 0.56 H new ATOM 0 HG3 ARG A 13 -2.947 1.743 1.774 1.00 0.56 H new ATOM 0 HD2 ARG A 13 -4.116 -0.048 3.016 1.00 0.78 H new ATOM 0 HD3 ARG A 13 -2.374 -0.234 3.075 1.00 0.78 H new ATOM 0 HE ARG A 13 -3.285 1.256 5.375 1.00 1.46 H new ATOM 0 HH11 ARG A 13 -3.102 -2.008 4.014 1.00 2.82 H new ATOM 0 HH12 ARG A 13 -3.185 -2.796 5.593 1.00 2.82 H new ATOM 0 HH21 ARG A 13 -3.371 0.224 7.400 1.00 3.00 H new ATOM 0 HH22 ARG A 13 -3.337 -1.540 7.499 1.00 3.00 H new ATOM 182 N THR A 14 0.862 3.946 2.444 1.00 0.20 N ATOM 183 CA THR A 14 1.753 5.040 2.787 1.00 0.24 C ATOM 184 C THR A 14 1.008 6.019 3.697 1.00 0.20 C ATOM 185 O THR A 14 -0.198 5.862 3.898 1.00 0.20 O ATOM 186 CB THR A 14 2.228 5.780 1.520 1.00 0.34 C ATOM 187 OG1 THR A 14 1.110 6.392 0.863 1.00 0.39 O ATOM 188 CG2 THR A 14 2.910 4.824 0.563 1.00 0.50 C ATOM 0 H THR A 14 0.439 4.018 1.519 1.00 0.20 H new ATOM 0 HA THR A 14 2.627 4.636 3.298 1.00 0.24 H new ATOM 0 HB THR A 14 2.942 6.546 1.821 1.00 0.34 H new ATOM 0 HG1 THR A 14 1.388 6.723 -0.016 1.00 0.39 H new ATOM 0 HG21 THR A 14 3.237 5.368 -0.323 1.00 0.50 H new ATOM 0 HG22 THR A 14 3.774 4.374 1.052 1.00 0.50 H new ATOM 0 HG23 THR A 14 2.210 4.041 0.271 1.00 0.50 H new ATOM 196 N PRO A 15 1.686 7.042 4.251 1.00 0.30 N ATOM 197 CA PRO A 15 1.006 8.130 4.974 1.00 0.35 C ATOM 198 C PRO A 15 0.042 8.888 4.055 1.00 0.32 C ATOM 199 O PRO A 15 -0.807 9.658 4.508 1.00 0.44 O ATOM 200 CB PRO A 15 2.155 9.040 5.430 1.00 0.50 C ATOM 201 CG PRO A 15 3.374 8.181 5.375 1.00 0.79 C ATOM 202 CD PRO A 15 3.147 7.214 4.251 1.00 0.44 C ATOM 0 HA PRO A 15 0.399 7.766 5.803 1.00 0.35 H new ATOM 0 HB2 PRO A 15 2.254 9.908 4.778 1.00 0.50 H new ATOM 0 HB3 PRO A 15 1.983 9.417 6.438 1.00 0.50 H new ATOM 0 HG2 PRO A 15 4.267 8.781 5.199 1.00 0.79 H new ATOM 0 HG3 PRO A 15 3.524 7.655 6.318 1.00 0.79 H new ATOM 0 HD2 PRO A 15 3.507 7.608 3.301 1.00 0.44 H new ATOM 0 HD3 PRO A 15 3.664 6.270 4.421 1.00 0.44 H new ATOM 210 N ASP A 16 0.193 8.658 2.758 1.00 0.30 N ATOM 211 CA ASP A 16 -0.664 9.257 1.741 1.00 0.39 C ATOM 212 C ASP A 16 -1.857 8.343 1.450 1.00 0.38 C ATOM 213 O ASP A 16 -2.820 8.737 0.791 1.00 0.58 O ATOM 214 CB ASP A 16 0.172 9.502 0.477 1.00 0.55 C ATOM 215 CG ASP A 16 -0.642 9.894 -0.740 1.00 1.26 C ATOM 216 OD1 ASP A 16 -1.392 10.892 -0.652 1.00 1.82 O ATOM 217 OD2 ASP A 16 -0.550 9.204 -1.777 1.00 1.95 O ATOM 0 H ASP A 16 0.917 8.048 2.379 1.00 0.30 H new ATOM 0 HA ASP A 16 -1.060 10.209 2.096 1.00 0.39 H new ATOM 0 HB2 ASP A 16 0.899 10.288 0.682 1.00 0.55 H new ATOM 0 HB3 ASP A 16 0.736 8.598 0.247 1.00 0.55 H new ATOM 222 N GLY A 17 -1.796 7.123 1.981 1.00 0.28 N ATOM 223 CA GLY A 17 -2.843 6.144 1.754 1.00 0.35 C ATOM 224 C GLY A 17 -2.731 5.537 0.380 1.00 0.27 C ATOM 225 O GLY A 17 -3.721 5.119 -0.217 1.00 0.38 O ATOM 0 H GLY A 17 -1.031 6.795 2.570 1.00 0.28 H new ATOM 0 HA2 GLY A 17 -2.780 5.359 2.508 1.00 0.35 H new ATOM 0 HA3 GLY A 17 -3.818 6.617 1.867 1.00 0.35 H new ATOM 229 N ARG A 18 -1.508 5.498 -0.121 1.00 0.20 N ATOM 230 CA ARG A 18 -1.223 4.902 -1.406 1.00 0.23 C ATOM 231 C ARG A 18 -1.160 3.393 -1.232 1.00 0.24 C ATOM 232 O ARG A 18 -0.453 2.896 -0.341 1.00 0.33 O ATOM 233 CB ARG A 18 0.102 5.442 -1.949 1.00 0.37 C ATOM 234 CG ARG A 18 0.317 5.195 -3.430 1.00 0.93 C ATOM 235 CD ARG A 18 -0.727 5.909 -4.273 1.00 1.57 C ATOM 236 NE ARG A 18 -0.823 7.339 -3.945 1.00 2.09 N ATOM 237 CZ ARG A 18 -1.362 8.264 -4.742 1.00 3.01 C ATOM 238 NH1 ARG A 18 -1.787 7.944 -5.960 1.00 3.52 N ATOM 239 NH2 ARG A 18 -1.479 9.514 -4.315 1.00 3.79 N ATOM 0 H ARG A 18 -0.689 5.879 0.354 1.00 0.20 H new ATOM 0 HA ARG A 18 -2.006 5.153 -2.122 1.00 0.23 H new ATOM 0 HB2 ARG A 18 0.148 6.515 -1.761 1.00 0.37 H new ATOM 0 HB3 ARG A 18 0.922 4.986 -1.394 1.00 0.37 H new ATOM 0 HG2 ARG A 18 1.312 5.536 -3.716 1.00 0.93 H new ATOM 0 HG3 ARG A 18 0.277 4.124 -3.631 1.00 0.93 H new ATOM 0 HD2 ARG A 18 -0.479 5.796 -5.328 1.00 1.57 H new ATOM 0 HD3 ARG A 18 -1.698 5.437 -4.122 1.00 1.57 H new ATOM 0 HE ARG A 18 -0.452 7.645 -3.046 1.00 2.09 H new ATOM 0 HH11 ARG A 18 -1.703 6.984 -6.294 1.00 3.52 H new ATOM 0 HH12 ARG A 18 -2.197 8.659 -6.561 1.00 3.52 H new ATOM 0 HH21 ARG A 18 -1.158 9.766 -3.380 1.00 3.79 H new ATOM 0 HH22 ARG A 18 -1.890 10.224 -4.921 1.00 3.79 H new ATOM 253 N CYS A 19 -1.927 2.676 -2.042 1.00 0.31 N ATOM 254 CA CYS A 19 -2.003 1.227 -1.946 1.00 0.36 C ATOM 255 C CYS A 19 -0.811 0.576 -2.630 1.00 0.36 C ATOM 256 O CYS A 19 -0.746 0.486 -3.855 1.00 0.58 O ATOM 257 CB CYS A 19 -3.304 0.705 -2.562 1.00 0.50 C ATOM 258 SG CYS A 19 -4.810 1.577 -2.004 1.00 0.70 S ATOM 0 H CYS A 19 -2.508 3.079 -2.777 1.00 0.31 H new ATOM 0 HA CYS A 19 -1.987 0.965 -0.888 1.00 0.36 H new ATOM 0 HB2 CYS A 19 -3.235 0.784 -3.647 1.00 0.50 H new ATOM 0 HB3 CYS A 19 -3.404 -0.354 -2.325 1.00 0.50 H new ATOM 263 N LYS A 20 0.141 0.154 -1.825 1.00 0.32 N ATOM 264 CA LYS A 20 1.280 -0.600 -2.305 1.00 0.37 C ATOM 265 C LYS A 20 1.210 -1.993 -1.706 1.00 0.28 C ATOM 266 O LYS A 20 0.515 -2.189 -0.720 1.00 0.33 O ATOM 267 CB LYS A 20 2.582 0.098 -1.904 1.00 0.57 C ATOM 268 CG LYS A 20 2.677 0.373 -0.416 1.00 0.95 C ATOM 269 CD LYS A 20 3.951 1.114 -0.055 1.00 1.22 C ATOM 270 CE LYS A 20 3.927 1.534 1.402 1.00 1.60 C ATOM 271 NZ LYS A 20 5.123 2.330 1.787 1.00 2.50 N ATOM 0 H LYS A 20 0.147 0.324 -0.819 1.00 0.32 H new ATOM 0 HA LYS A 20 1.260 -0.665 -3.393 1.00 0.37 H new ATOM 0 HB2 LYS A 20 3.427 -0.520 -2.208 1.00 0.57 H new ATOM 0 HB3 LYS A 20 2.665 1.039 -2.447 1.00 0.57 H new ATOM 0 HG2 LYS A 20 1.814 0.960 -0.100 1.00 0.95 H new ATOM 0 HG3 LYS A 20 2.639 -0.570 0.130 1.00 0.95 H new ATOM 0 HD2 LYS A 20 4.815 0.476 -0.241 1.00 1.22 H new ATOM 0 HD3 LYS A 20 4.060 1.992 -0.691 1.00 1.22 H new ATOM 0 HE2 LYS A 20 3.028 2.120 1.593 1.00 1.60 H new ATOM 0 HE3 LYS A 20 3.868 0.646 2.031 1.00 1.60 H new ATOM 0 HZ1 LYS A 20 4.901 2.908 2.623 1.00 2.50 H new ATOM 0 HZ2 LYS A 20 5.911 1.688 2.009 1.00 2.50 H new ATOM 0 HZ3 LYS A 20 5.395 2.952 0.999 1.00 2.50 H new ATOM 285 N PRO A 21 1.894 -2.985 -2.296 1.00 0.28 N ATOM 286 CA PRO A 21 1.897 -4.358 -1.769 1.00 0.33 C ATOM 287 C PRO A 21 2.322 -4.435 -0.298 1.00 0.37 C ATOM 288 O PRO A 21 2.728 -3.437 0.296 1.00 0.50 O ATOM 289 CB PRO A 21 2.929 -5.066 -2.652 1.00 0.54 C ATOM 290 CG PRO A 21 2.936 -4.291 -3.923 1.00 0.60 C ATOM 291 CD PRO A 21 2.700 -2.864 -3.525 1.00 0.37 C ATOM 0 HA PRO A 21 0.901 -4.800 -1.795 1.00 0.33 H new ATOM 0 HB2 PRO A 21 3.914 -5.069 -2.185 1.00 0.54 H new ATOM 0 HB3 PRO A 21 2.655 -6.107 -2.825 1.00 0.54 H new ATOM 0 HG2 PRO A 21 3.887 -4.401 -4.444 1.00 0.60 H new ATOM 0 HG3 PRO A 21 2.159 -4.643 -4.601 1.00 0.60 H new ATOM 0 HD2 PRO A 21 3.636 -2.337 -3.342 1.00 0.37 H new ATOM 0 HD3 PRO A 21 2.170 -2.312 -4.301 1.00 0.37 H new ATOM 299 N THR A 22 2.210 -5.624 0.290 1.00 0.39 N ATOM 300 CA THR A 22 2.694 -5.865 1.648 1.00 0.50 C ATOM 301 C THR A 22 4.183 -5.524 1.777 1.00 0.71 C ATOM 302 O THR A 22 4.705 -5.340 2.878 1.00 0.94 O ATOM 303 CB THR A 22 2.464 -7.333 2.061 1.00 0.59 C ATOM 304 OG1 THR A 22 2.737 -8.202 0.950 1.00 1.00 O ATOM 305 CG2 THR A 22 1.039 -7.547 2.542 1.00 0.67 C ATOM 0 H THR A 22 1.787 -6.439 -0.154 1.00 0.39 H new ATOM 0 HA THR A 22 2.128 -5.214 2.314 1.00 0.50 H new ATOM 0 HB THR A 22 3.142 -7.566 2.882 1.00 0.59 H new ATOM 0 HG1 THR A 22 2.591 -9.133 1.219 1.00 1.00 H new ATOM 0 HG21 THR A 22 0.904 -8.590 2.827 1.00 0.67 H new ATOM 0 HG22 THR A 22 0.846 -6.908 3.403 1.00 0.67 H new ATOM 0 HG23 THR A 22 0.343 -7.297 1.741 1.00 0.67 H new ATOM 313 N PHE A 23 4.853 -5.458 0.639 1.00 0.82 N ATOM 314 CA PHE A 23 6.233 -5.022 0.572 1.00 1.08 C ATOM 315 C PHE A 23 6.339 -3.808 -0.347 1.00 1.23 C ATOM 316 O PHE A 23 5.327 -3.270 -0.790 1.00 1.35 O ATOM 317 CB PHE A 23 7.135 -6.162 0.082 1.00 1.26 C ATOM 318 CG PHE A 23 6.675 -6.799 -1.201 1.00 1.18 C ATOM 319 CD1 PHE A 23 5.793 -7.867 -1.180 1.00 1.11 C ATOM 320 CD2 PHE A 23 7.119 -6.327 -2.424 1.00 1.32 C ATOM 321 CE1 PHE A 23 5.364 -8.451 -2.353 1.00 1.14 C ATOM 322 CE2 PHE A 23 6.694 -6.909 -3.602 1.00 1.30 C ATOM 323 CZ PHE A 23 5.836 -7.980 -3.571 1.00 1.17 C ATOM 0 H PHE A 23 4.452 -5.706 -0.265 1.00 0.82 H new ATOM 0 HA PHE A 23 6.569 -4.739 1.569 1.00 1.08 H new ATOM 0 HB2 PHE A 23 8.145 -5.778 -0.057 1.00 1.26 H new ATOM 0 HB3 PHE A 23 7.189 -6.927 0.856 1.00 1.26 H new ATOM 0 HD1 PHE A 23 5.437 -8.247 -0.234 1.00 1.11 H new ATOM 0 HD2 PHE A 23 7.806 -5.494 -2.457 1.00 1.32 H new ATOM 0 HE1 PHE A 23 4.663 -9.272 -2.325 1.00 1.14 H new ATOM 0 HE2 PHE A 23 7.037 -6.521 -4.550 1.00 1.30 H new ATOM 0 HZ PHE A 23 5.529 -8.455 -4.491 1.00 1.17 H new ATOM 333 N TYR A 24 7.550 -3.386 -0.648 1.00 1.41 N ATOM 334 CA TYR A 24 7.749 -2.210 -1.474 1.00 1.67 C ATOM 335 C TYR A 24 7.530 -2.556 -2.939 1.00 1.95 C ATOM 336 O TYR A 24 8.053 -3.548 -3.437 1.00 2.08 O ATOM 337 CB TYR A 24 9.145 -1.610 -1.248 1.00 1.59 C ATOM 338 CG TYR A 24 10.297 -2.544 -1.564 1.00 1.84 C ATOM 339 CD1 TYR A 24 10.479 -3.724 -0.850 1.00 2.57 C ATOM 340 CD2 TYR A 24 11.206 -2.239 -2.565 1.00 2.15 C ATOM 341 CE1 TYR A 24 11.539 -4.568 -1.123 1.00 3.34 C ATOM 342 CE2 TYR A 24 12.272 -3.073 -2.840 1.00 2.86 C ATOM 343 CZ TYR A 24 12.432 -4.239 -2.121 1.00 3.41 C ATOM 344 OH TYR A 24 13.508 -5.060 -2.384 1.00 4.32 O ATOM 0 H TYR A 24 8.410 -3.837 -0.335 1.00 1.41 H new ATOM 0 HA TYR A 24 7.017 -1.455 -1.186 1.00 1.67 H new ATOM 0 HB2 TYR A 24 9.244 -0.714 -1.861 1.00 1.59 H new ATOM 0 HB3 TYR A 24 9.226 -1.295 -0.208 1.00 1.59 H new ATOM 0 HD1 TYR A 24 9.780 -3.985 -0.069 1.00 2.57 H new ATOM 0 HD2 TYR A 24 11.078 -1.334 -3.140 1.00 2.15 H new ATOM 0 HE1 TYR A 24 11.667 -5.480 -0.558 1.00 3.34 H new ATOM 0 HE2 TYR A 24 12.978 -2.813 -3.615 1.00 2.86 H new ATOM 0 HH TYR A 24 14.036 -4.682 -3.118 1.00 4.32 H new ATOM 354 N GLN A 25 6.721 -1.747 -3.611 1.00 2.68 N ATOM 355 CA GLN A 25 6.362 -1.993 -5.003 1.00 3.26 C ATOM 356 C GLN A 25 7.586 -1.892 -5.903 1.00 3.08 C ATOM 357 O GLN A 25 8.053 -0.794 -6.217 1.00 3.65 O ATOM 358 CB GLN A 25 5.284 -1.005 -5.458 1.00 4.39 C ATOM 359 CG GLN A 25 4.646 -1.366 -6.791 1.00 5.10 C ATOM 360 CD GLN A 25 3.608 -0.354 -7.249 1.00 6.13 C ATOM 361 OE1 GLN A 25 3.388 -0.177 -8.444 1.00 6.65 O ATOM 362 NE2 GLN A 25 2.975 0.329 -6.304 1.00 6.72 N ATOM 0 H GLN A 25 6.298 -0.909 -3.212 1.00 2.68 H new ATOM 0 HA GLN A 25 5.964 -3.005 -5.079 1.00 3.26 H new ATOM 0 HB2 GLN A 25 4.507 -0.953 -4.696 1.00 4.39 H new ATOM 0 HB3 GLN A 25 5.724 -0.011 -5.533 1.00 4.39 H new ATOM 0 HG2 GLN A 25 5.425 -1.447 -7.549 1.00 5.10 H new ATOM 0 HG3 GLN A 25 4.177 -2.347 -6.709 1.00 5.10 H new ATOM 0 HE21 GLN A 25 3.185 0.154 -5.321 1.00 6.72 H new ATOM 0 HE22 GLN A 25 2.279 1.029 -6.560 1.00 6.72 H new ATOM 371 N LEU A 26 8.118 -3.039 -6.282 1.00 2.72 N ATOM 372 CA LEU A 26 9.259 -3.091 -7.175 1.00 2.83 C ATOM 373 C LEU A 26 8.776 -2.952 -8.615 1.00 3.33 C ATOM 374 O LEU A 26 8.043 -3.805 -9.112 1.00 3.57 O ATOM 375 CB LEU A 26 10.016 -4.412 -6.978 1.00 2.98 C ATOM 376 CG LEU A 26 11.531 -4.358 -7.200 1.00 3.33 C ATOM 377 CD1 LEU A 26 12.166 -5.687 -6.830 1.00 3.90 C ATOM 378 CD2 LEU A 26 11.863 -4.002 -8.641 1.00 3.89 C ATOM 0 H LEU A 26 7.775 -3.952 -5.983 1.00 2.72 H new ATOM 0 HA LEU A 26 9.942 -2.271 -6.952 1.00 2.83 H new ATOM 0 HB2 LEU A 26 9.830 -4.767 -5.964 1.00 2.98 H new ATOM 0 HB3 LEU A 26 9.596 -5.153 -7.657 1.00 2.98 H new ATOM 0 HG LEU A 26 11.937 -3.578 -6.556 1.00 3.33 H new ATOM 0 HD11 LEU A 26 13.242 -5.634 -6.993 1.00 3.90 H new ATOM 0 HD12 LEU A 26 11.968 -5.905 -5.781 1.00 3.90 H new ATOM 0 HD13 LEU A 26 11.744 -6.477 -7.451 1.00 3.90 H new ATOM 0 HD21 LEU A 26 12.945 -3.971 -8.768 1.00 3.89 H new ATOM 0 HD22 LEU A 26 11.441 -4.753 -9.308 1.00 3.89 H new ATOM 0 HD23 LEU A 26 11.442 -3.026 -8.881 1.00 3.89 H new ATOM 390 N ILE A 27 9.181 -1.872 -9.269 1.00 3.98 N ATOM 391 CA ILE A 27 8.728 -1.582 -10.620 1.00 4.73 C ATOM 392 C ILE A 27 9.497 -2.420 -11.639 1.00 4.88 C ATOM 393 O ILE A 27 8.914 -3.244 -12.342 1.00 5.15 O ATOM 394 CB ILE A 27 8.883 -0.082 -10.957 1.00 5.72 C ATOM 395 CG1 ILE A 27 8.103 0.767 -9.945 1.00 5.95 C ATOM 396 CG2 ILE A 27 8.396 0.193 -12.375 1.00 6.48 C ATOM 397 CD1 ILE A 27 8.251 2.257 -10.158 1.00 6.81 C ATOM 0 H ILE A 27 9.824 -1.181 -8.883 1.00 3.98 H new ATOM 0 HA ILE A 27 7.670 -1.839 -10.670 1.00 4.73 H new ATOM 0 HB ILE A 27 9.938 0.187 -10.897 1.00 5.72 H new ATOM 0 HG12 ILE A 27 7.047 0.504 -10.002 1.00 5.95 H new ATOM 0 HG13 ILE A 27 8.440 0.518 -8.939 1.00 5.95 H new ATOM 0 HG21 ILE A 27 8.511 1.253 -12.600 1.00 6.48 H new ATOM 0 HG22 ILE A 27 8.983 -0.393 -13.082 1.00 6.48 H new ATOM 0 HG23 ILE A 27 7.345 -0.084 -12.459 1.00 6.48 H new ATOM 0 HD11 ILE A 27 7.672 2.791 -9.405 1.00 6.81 H new ATOM 0 HD12 ILE A 27 9.302 2.534 -10.072 1.00 6.81 H new ATOM 0 HD13 ILE A 27 7.887 2.521 -11.151 1.00 6.81 H new ATOM 409 N THR A 28 10.802 -2.223 -11.708 1.00 5.10 N ATOM 410 CA THR A 28 11.624 -2.970 -12.637 1.00 5.52 C ATOM 411 C THR A 28 13.033 -3.146 -12.070 1.00 5.88 C ATOM 412 O THR A 28 13.630 -2.143 -11.620 1.00 6.04 O ATOM 413 CB THR A 28 11.655 -2.300 -14.035 1.00 6.36 C ATOM 414 OG1 THR A 28 12.322 -3.145 -14.976 1.00 6.83 O ATOM 415 CG2 THR A 28 12.332 -0.939 -13.994 1.00 6.76 C ATOM 416 OXT THR A 28 13.525 -4.298 -12.049 1.00 6.36 O ATOM 0 H THR A 28 11.312 -1.553 -11.132 1.00 5.10 H new ATOM 0 HA THR A 28 11.181 -3.957 -12.768 1.00 5.52 H new ATOM 0 HB THR A 28 10.622 -2.152 -14.348 1.00 6.36 H new ATOM 0 HG1 THR A 28 12.333 -2.711 -15.855 1.00 6.83 H new ATOM 0 HG21 THR A 28 12.333 -0.503 -14.993 1.00 6.76 H new ATOM 0 HG22 THR A 28 11.790 -0.283 -13.313 1.00 6.76 H new ATOM 0 HG23 THR A 28 13.359 -1.054 -13.647 1.00 6.76 H new TER 424 THR A 28