USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 269 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 6 ASN : amide:sc= 0.278 K(o=0.84,f=-4.7!) USER MOD Set 1.2: A 9 THR OG1 : rot -73:sc= 0.562 USER MOD Single : A 1 ARG N :NH3+ -178:sc= 0.721 (180deg=0.647) USER MOD Single : A 4 TYR OH : rot 95:sc= 0.15 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 GLN : amide:sc= 0.189 X(o=0.19,f=0.24) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -4.306 3.372 12.643 1.00 0.00 N ATOM 2 CA ARG A 1 -3.203 3.227 11.650 1.00 0.00 C ATOM 3 C ARG A 1 -3.736 3.164 10.230 1.00 0.00 C ATOM 4 O ARG A 1 -4.940 3.251 9.993 1.00 0.00 O ATOM 5 CB ARG A 1 -2.387 1.963 11.984 1.00 0.00 C ATOM 6 CG ARG A 1 -0.951 2.217 12.443 1.00 0.00 C ATOM 7 CD ARG A 1 -0.179 0.913 12.576 1.00 0.00 C ATOM 8 NE ARG A 1 -0.198 0.401 13.948 1.00 0.00 N ATOM 9 CZ ARG A 1 -0.419 -0.877 14.277 1.00 0.00 C ATOM 10 NH1 ARG A 1 -0.638 -1.797 13.339 1.00 0.00 N ATOM 11 NH2 ARG A 1 -0.419 -1.237 15.556 1.00 0.00 N ATOM 0 H1 ARG A 1 -3.904 3.446 13.600 1.00 0.00 H new ATOM 0 H2 ARG A 1 -4.854 4.230 12.430 1.00 0.00 H new ATOM 0 H3 ARG A 1 -4.930 2.541 12.593 1.00 0.00 H new ATOM 0 HA ARG A 1 -2.559 4.104 11.711 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -2.908 1.409 12.765 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -2.362 1.323 11.102 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -0.448 2.870 11.729 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -0.959 2.738 13.401 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -0.607 0.168 11.905 1.00 0.00 H new ATOM 0 HD3 ARG A 1 0.853 1.069 12.262 1.00 0.00 H new ATOM 0 HE ARG A 1 -0.031 1.064 14.705 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -0.639 -1.531 12.354 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -0.805 -2.767 13.605 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -0.251 -0.540 16.282 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -0.587 -2.210 15.812 1.00 0.00 H new ATOM 27 N TRP A 2 -2.800 3.129 9.292 1.00 0.00 N ATOM 28 CA TRP A 2 -3.094 3.186 7.895 1.00 0.00 C ATOM 29 C TRP A 2 -1.881 2.834 7.084 1.00 0.00 C ATOM 30 O TRP A 2 -0.762 2.784 7.593 1.00 0.00 O ATOM 31 CB TRP A 2 -3.646 4.543 7.758 1.00 0.00 C ATOM 32 CG TRP A 2 -3.113 5.541 6.852 1.00 0.00 C ATOM 33 CD1 TRP A 2 -2.084 6.323 7.117 1.00 0.00 C ATOM 34 CD2 TRP A 2 -3.713 6.002 5.670 1.00 0.00 C ATOM 35 NE1 TRP A 2 -1.956 7.285 6.148 1.00 0.00 N ATOM 36 CE2 TRP A 2 -2.965 7.102 5.231 1.00 0.00 C ATOM 37 CE3 TRP A 2 -4.804 5.576 4.940 1.00 0.00 C ATOM 38 CZ2 TRP A 2 -3.303 7.811 4.084 1.00 0.00 C ATOM 39 CZ3 TRP A 2 -5.147 6.266 3.815 1.00 0.00 C ATOM 40 CH2 TRP A 2 -4.408 7.387 3.392 1.00 0.00 C ATOM 0 H TRP A 2 -1.804 3.059 9.499 1.00 0.00 H new ATOM 0 HA TRP A 2 -3.810 2.460 7.509 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -4.696 4.421 7.494 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -3.617 4.987 8.753 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -1.435 6.220 7.974 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -1.239 8.009 6.113 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -5.374 4.714 5.253 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -2.721 8.658 3.753 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -6.002 5.946 3.238 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -4.717 7.923 2.507 1.00 0.00 H new ATOM 51 N PHE A 3 -2.140 2.484 5.854 1.00 0.00 N ATOM 52 CA PHE A 3 -1.084 1.993 4.963 1.00 0.00 C ATOM 53 C PHE A 3 -1.601 1.686 3.583 1.00 0.00 C ATOM 54 O PHE A 3 -2.790 1.762 3.355 1.00 0.00 O ATOM 55 CB PHE A 3 -0.482 0.743 5.553 1.00 0.00 C ATOM 56 CG PHE A 3 -1.481 -0.368 5.768 1.00 0.00 C ATOM 57 CD1 PHE A 3 -2.584 -0.246 6.625 1.00 0.00 C ATOM 58 CD2 PHE A 3 -1.334 -1.535 5.045 1.00 0.00 C ATOM 59 CE1 PHE A 3 -3.500 -1.271 6.733 1.00 0.00 C ATOM 60 CE2 PHE A 3 -2.244 -2.565 5.163 1.00 0.00 C ATOM 61 CZ PHE A 3 -3.332 -2.430 6.005 1.00 0.00 C ATOM 0 H PHE A 3 -3.067 2.524 5.431 1.00 0.00 H new ATOM 0 HA PHE A 3 -0.335 2.780 4.870 1.00 0.00 H new ATOM 0 HB2 PHE A 3 0.309 0.386 4.894 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -0.016 0.990 6.507 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -2.717 0.656 7.204 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -0.493 -1.643 4.376 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -4.351 -1.166 7.389 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -2.107 -3.475 4.598 1.00 0.00 H new ATOM 0 HZ PHE A 3 -4.050 -3.232 6.093 1.00 0.00 H new ATOM 71 N TYR A 4 -0.677 1.390 2.660 1.00 0.00 N ATOM 72 CA TYR A 4 -0.994 1.171 1.278 1.00 0.00 C ATOM 73 C TYR A 4 -1.059 -0.310 0.915 1.00 0.00 C ATOM 74 O TYR A 4 -0.305 -1.120 1.448 1.00 0.00 O ATOM 75 CB TYR A 4 0.075 1.916 0.465 1.00 0.00 C ATOM 76 CG TYR A 4 0.776 3.076 1.177 1.00 0.00 C ATOM 77 CD1 TYR A 4 0.258 3.690 2.321 1.00 0.00 C ATOM 78 CD2 TYR A 4 1.972 3.554 0.688 1.00 0.00 C ATOM 79 CE1 TYR A 4 0.890 4.712 2.939 1.00 0.00 C ATOM 80 CE2 TYR A 4 2.625 4.599 1.308 1.00 0.00 C ATOM 81 CZ TYR A 4 2.082 5.178 2.437 1.00 0.00 C ATOM 82 OH TYR A 4 2.731 6.221 3.058 1.00 0.00 O ATOM 0 H TYR A 4 0.316 1.299 2.873 1.00 0.00 H new ATOM 0 HA TYR A 4 -1.991 1.550 1.054 1.00 0.00 H new ATOM 0 HB2 TYR A 4 0.832 1.197 0.154 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -0.391 2.301 -0.442 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -0.679 3.336 2.725 1.00 0.00 H new ATOM 0 HD2 TYR A 4 2.405 3.104 -0.193 1.00 0.00 H new ATOM 0 HE1 TYR A 4 0.461 5.160 3.823 1.00 0.00 H new ATOM 0 HE2 TYR A 4 3.560 4.964 0.910 1.00 0.00 H new ATOM 0 HH TYR A 4 3.395 5.866 3.685 1.00 0.00 H new ATOM 92 N PHE A 5 -1.991 -0.651 0.014 1.00 0.00 N ATOM 93 CA PHE A 5 -2.192 -2.030 -0.413 1.00 0.00 C ATOM 94 C PHE A 5 -2.162 -2.177 -1.920 1.00 0.00 C ATOM 95 O PHE A 5 -2.885 -1.484 -2.624 1.00 0.00 O ATOM 96 CB PHE A 5 -3.541 -2.521 0.077 1.00 0.00 C ATOM 97 CG PHE A 5 -3.779 -3.970 -0.221 1.00 0.00 C ATOM 98 CD1 PHE A 5 -2.917 -4.943 0.251 1.00 0.00 C ATOM 99 CD2 PHE A 5 -4.862 -4.353 -0.992 1.00 0.00 C ATOM 100 CE1 PHE A 5 -3.137 -6.271 -0.034 1.00 0.00 C ATOM 101 CE2 PHE A 5 -5.086 -5.677 -1.281 1.00 0.00 C ATOM 102 CZ PHE A 5 -4.224 -6.637 -0.799 1.00 0.00 C ATOM 0 H PHE A 5 -2.618 0.019 -0.432 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.376 -2.616 0.010 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -3.611 -2.361 1.153 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -4.328 -1.926 -0.386 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -2.064 -4.658 0.849 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -5.539 -3.602 -1.371 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -2.460 -7.025 0.341 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -5.935 -5.964 -1.884 1.00 0.00 H new ATOM 0 HZ PHE A 5 -4.400 -7.679 -1.021 1.00 0.00 H new ATOM 112 N ASN A 6 -1.372 -3.119 -2.414 1.00 0.00 N ATOM 113 CA ASN A 6 -1.310 -3.360 -3.835 1.00 0.00 C ATOM 114 C ASN A 6 -2.108 -4.611 -4.167 1.00 0.00 C ATOM 115 O ASN A 6 -1.652 -5.728 -3.936 1.00 0.00 O ATOM 116 CB ASN A 6 0.148 -3.518 -4.291 1.00 0.00 C ATOM 117 CG ASN A 6 0.233 -3.790 -5.787 1.00 0.00 C ATOM 118 OD1 ASN A 6 0.791 -4.798 -6.216 1.00 0.00 O ATOM 119 ND2 ASN A 6 -0.328 -2.874 -6.591 1.00 0.00 N ATOM 0 H ASN A 6 -0.772 -3.721 -1.851 1.00 0.00 H new ATOM 0 HA ASN A 6 -1.739 -2.508 -4.363 1.00 0.00 H new ATOM 0 HB2 ASN A 6 0.706 -2.613 -4.051 1.00 0.00 H new ATOM 0 HB3 ASN A 6 0.616 -4.336 -3.743 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -0.302 -2.999 -7.603 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -0.781 -2.052 -6.190 1.00 0.00 H new ATOM 126 N ARG A 7 -3.312 -4.411 -4.692 1.00 0.00 N ATOM 127 CA ARG A 7 -4.202 -5.465 -5.046 1.00 0.00 C ATOM 128 C ARG A 7 -3.699 -6.317 -6.228 1.00 0.00 C ATOM 129 O ARG A 7 -4.353 -7.292 -6.605 1.00 0.00 O ATOM 130 CB ARG A 7 -5.477 -4.743 -5.400 1.00 0.00 C ATOM 131 CG ARG A 7 -6.649 -4.897 -4.452 1.00 0.00 C ATOM 132 CD ARG A 7 -7.425 -6.187 -4.704 1.00 0.00 C ATOM 133 NE ARG A 7 -8.466 -6.417 -3.674 1.00 0.00 N ATOM 134 CZ ARG A 7 -9.058 -7.598 -3.472 1.00 0.00 C ATOM 135 NH1 ARG A 7 -8.732 -8.655 -4.212 1.00 0.00 N ATOM 136 NH2 ARG A 7 -9.981 -7.721 -2.523 1.00 0.00 N ATOM 0 H ARG A 7 -3.688 -3.482 -4.880 1.00 0.00 H new ATOM 0 HA ARG A 7 -4.316 -6.183 -4.234 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -5.250 -3.680 -5.486 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -5.794 -5.082 -6.386 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -6.287 -4.887 -3.424 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -7.319 -4.044 -4.562 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -7.892 -6.143 -5.688 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -6.734 -7.030 -4.716 1.00 0.00 H new ATOM 0 HE ARG A 7 -8.746 -5.631 -3.087 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -8.024 -8.568 -4.941 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -9.190 -9.552 -4.050 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -10.235 -6.915 -1.952 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -10.435 -8.621 -2.366 1.00 0.00 H new ATOM 150 N ILE A 8 -2.541 -5.964 -6.804 1.00 0.00 N ATOM 151 CA ILE A 8 -1.981 -6.721 -7.922 1.00 0.00 C ATOM 152 C ILE A 8 -1.114 -7.867 -7.398 1.00 0.00 C ATOM 153 O ILE A 8 -1.304 -9.023 -7.778 1.00 0.00 O ATOM 154 CB ILE A 8 -1.125 -5.811 -8.852 1.00 0.00 C ATOM 155 CG1 ILE A 8 -1.955 -4.641 -9.436 1.00 0.00 C ATOM 156 CG2 ILE A 8 -0.454 -6.624 -9.959 1.00 0.00 C ATOM 157 CD1 ILE A 8 -2.462 -4.852 -10.854 1.00 0.00 C ATOM 0 H ILE A 8 -1.980 -5.163 -6.513 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.813 -7.121 -8.501 1.00 0.00 H new ATOM 0 HB ILE A 8 -0.338 -5.372 -8.239 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.810 -4.462 -8.784 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -1.345 -3.738 -9.416 1.00 0.00 H new ATOM 0 HG21 ILE A 8 0.136 -5.960 -10.591 1.00 0.00 H new ATOM 0 HG22 ILE A 8 0.198 -7.376 -9.514 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -1.217 -7.116 -10.562 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -3.031 -3.978 -11.171 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -1.616 -4.997 -11.525 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -3.104 -5.733 -10.884 1.00 0.00 H new ATOM 169 N THR A 9 -0.169 -7.534 -6.519 1.00 0.00 N ATOM 170 CA THR A 9 0.729 -8.528 -5.928 1.00 0.00 C ATOM 171 C THR A 9 0.247 -8.968 -4.548 1.00 0.00 C ATOM 172 O THR A 9 0.574 -10.057 -4.073 1.00 0.00 O ATOM 173 CB THR A 9 2.145 -7.965 -5.845 1.00 0.00 C ATOM 174 OG1 THR A 9 2.243 -6.962 -4.846 1.00 0.00 O ATOM 175 CG2 THR A 9 2.595 -7.360 -7.152 1.00 0.00 C ATOM 0 H THR A 9 -0.005 -6.580 -6.199 1.00 0.00 H new ATOM 0 HA THR A 9 0.730 -9.408 -6.571 1.00 0.00 H new ATOM 0 HB THR A 9 2.787 -8.811 -5.597 1.00 0.00 H new ATOM 0 HG1 THR A 9 1.795 -6.147 -5.156 1.00 0.00 H new ATOM 0 HG21 THR A 9 3.608 -6.973 -7.044 1.00 0.00 H new ATOM 0 HG22 THR A 9 2.579 -8.123 -7.931 1.00 0.00 H new ATOM 0 HG23 THR A 9 1.923 -6.547 -7.427 1.00 0.00 H new ATOM 183 N GLY A 10 -0.539 -8.104 -3.932 1.00 0.00 N ATOM 184 CA GLY A 10 -1.098 -8.361 -2.621 1.00 0.00 C ATOM 185 C GLY A 10 -0.204 -7.904 -1.472 1.00 0.00 C ATOM 186 O GLY A 10 -0.418 -8.303 -0.326 1.00 0.00 O ATOM 0 H GLY A 10 -0.807 -7.203 -4.329 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.062 -7.858 -2.542 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.287 -9.430 -2.520 1.00 0.00 H new ATOM 190 N LYS A 11 0.796 -7.063 -1.770 1.00 0.00 N ATOM 191 CA LYS A 11 1.707 -6.553 -0.776 1.00 0.00 C ATOM 192 C LYS A 11 1.181 -5.227 -0.230 1.00 0.00 C ATOM 193 O LYS A 11 0.253 -4.646 -0.795 1.00 0.00 O ATOM 194 CB LYS A 11 3.086 -6.426 -1.423 1.00 0.00 C ATOM 195 CG LYS A 11 3.715 -7.762 -1.790 1.00 0.00 C ATOM 196 CD LYS A 11 4.367 -8.420 -0.593 1.00 0.00 C ATOM 197 CE LYS A 11 5.870 -8.185 -0.569 1.00 0.00 C ATOM 198 NZ LYS A 11 6.599 -9.150 -1.440 1.00 0.00 N ATOM 0 H LYS A 11 0.983 -6.726 -2.714 1.00 0.00 H new ATOM 0 HA LYS A 11 1.791 -7.227 0.076 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.001 -5.815 -2.322 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.751 -5.897 -0.740 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.951 -8.424 -2.198 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.458 -7.612 -2.573 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.923 -8.030 0.323 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.167 -9.491 -0.613 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.083 -7.168 -0.897 1.00 0.00 H new ATOM 0 HE3 LYS A 11 6.235 -8.273 0.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.620 -8.956 -1.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 6.417 -10.120 -1.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.270 -9.049 -2.421 1.00 0.00 H new ATOM 212 N ARG A 12 1.720 -4.786 0.906 1.00 0.00 N ATOM 213 CA ARG A 12 1.241 -3.590 1.549 1.00 0.00 C ATOM 214 C ARG A 12 2.097 -3.150 2.753 1.00 0.00 C ATOM 215 O ARG A 12 2.523 -3.986 3.552 1.00 0.00 O ATOM 216 CB ARG A 12 -0.156 -3.888 2.039 1.00 0.00 C ATOM 217 CG ARG A 12 -0.271 -5.040 3.032 1.00 0.00 C ATOM 218 CD ARG A 12 -1.728 -5.365 3.346 1.00 0.00 C ATOM 219 NE ARG A 12 -1.895 -6.009 4.686 1.00 0.00 N ATOM 220 CZ ARG A 12 -1.678 -7.311 4.904 1.00 0.00 C ATOM 221 NH1 ARG A 12 -1.291 -8.110 3.911 1.00 0.00 N ATOM 222 NH2 ARG A 12 -1.850 -7.815 6.121 1.00 0.00 N ATOM 0 H ARG A 12 2.489 -5.248 1.391 1.00 0.00 H new ATOM 0 HA ARG A 12 1.282 -2.775 0.826 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -0.559 -2.988 2.504 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -0.785 -4.110 1.177 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.220 -5.924 2.624 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.252 -4.781 3.953 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -2.317 -4.449 3.311 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.123 -6.028 2.576 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.188 -5.428 5.471 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -1.157 -7.731 2.974 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -1.128 -9.101 4.088 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -2.147 -7.210 6.886 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -1.685 -8.807 6.290 1.00 0.00 H new ATOM 236 N GLN A 13 2.305 -1.832 2.904 1.00 0.00 N ATOM 237 CA GLN A 13 3.048 -1.287 4.025 1.00 0.00 C ATOM 238 C GLN A 13 2.775 0.187 4.229 1.00 0.00 C ATOM 239 O GLN A 13 2.008 0.822 3.503 1.00 0.00 O ATOM 240 CB GLN A 13 4.549 -1.448 3.882 1.00 0.00 C ATOM 241 CG GLN A 13 5.060 -1.980 2.574 1.00 0.00 C ATOM 242 CD GLN A 13 5.475 -0.892 1.593 1.00 0.00 C ATOM 243 OE1 GLN A 13 6.608 -0.898 1.111 1.00 0.00 O ATOM 244 NE2 GLN A 13 4.577 0.050 1.282 1.00 0.00 N ATOM 0 H GLN A 13 1.961 -1.128 2.251 1.00 0.00 H new ATOM 0 HA GLN A 13 2.700 -1.864 4.882 1.00 0.00 H new ATOM 0 HB2 GLN A 13 5.011 -0.476 4.055 1.00 0.00 H new ATOM 0 HB3 GLN A 13 4.895 -2.111 4.675 1.00 0.00 H new ATOM 0 HG2 GLN A 13 5.914 -2.630 2.765 1.00 0.00 H new ATOM 0 HG3 GLN A 13 4.287 -2.596 2.115 1.00 0.00 H new ATOM 0 HE21 GLN A 13 3.647 0.025 1.700 1.00 0.00 H new ATOM 0 HE22 GLN A 13 4.823 0.793 0.627 1.00 0.00 H new ATOM 253 N PHE A 14 3.482 0.713 5.211 1.00 0.00 N ATOM 254 CA PHE A 14 3.431 2.129 5.557 1.00 0.00 C ATOM 255 C PHE A 14 4.425 2.895 4.691 1.00 0.00 C ATOM 256 O PHE A 14 4.362 4.121 4.585 1.00 0.00 O ATOM 257 CB PHE A 14 3.796 2.339 7.039 1.00 0.00 C ATOM 258 CG PHE A 14 3.233 3.597 7.626 1.00 0.00 C ATOM 259 CD1 PHE A 14 1.884 3.858 7.541 1.00 0.00 C ATOM 260 CD2 PHE A 14 4.051 4.510 8.266 1.00 0.00 C ATOM 261 CE1 PHE A 14 1.350 5.007 8.082 1.00 0.00 C ATOM 262 CE2 PHE A 14 3.527 5.664 8.809 1.00 0.00 C ATOM 263 CZ PHE A 14 2.174 5.911 8.716 1.00 0.00 C ATOM 0 H PHE A 14 4.114 0.169 5.798 1.00 0.00 H new ATOM 0 HA PHE A 14 2.418 2.493 5.385 1.00 0.00 H new ATOM 0 HB2 PHE A 14 3.437 1.487 7.616 1.00 0.00 H new ATOM 0 HB3 PHE A 14 4.881 2.357 7.138 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.235 3.152 7.043 1.00 0.00 H new ATOM 0 HD2 PHE A 14 5.111 4.317 8.341 1.00 0.00 H new ATOM 0 HE1 PHE A 14 0.290 5.198 8.009 1.00 0.00 H new ATOM 0 HE2 PHE A 14 4.174 6.372 9.305 1.00 0.00 H new ATOM 0 HZ PHE A 14 1.760 6.814 9.140 1.00 0.00 H new ATOM 273 N GLU A 15 5.349 2.151 4.080 1.00 0.00 N ATOM 274 CA GLU A 15 6.369 2.711 3.236 1.00 0.00 C ATOM 275 C GLU A 15 5.877 2.954 1.844 1.00 0.00 C ATOM 276 O GLU A 15 4.715 2.727 1.506 1.00 0.00 O ATOM 277 CB GLU A 15 7.524 1.729 3.163 1.00 0.00 C ATOM 278 CG GLU A 15 8.874 2.358 3.381 1.00 0.00 C ATOM 279 CD GLU A 15 9.800 2.212 2.187 1.00 0.00 C ATOM 280 OE1 GLU A 15 10.293 1.088 1.951 1.00 0.00 O ATOM 281 OE2 GLU A 15 10.032 3.221 1.489 1.00 0.00 O ATOM 0 H GLU A 15 5.398 1.136 4.167 1.00 0.00 H new ATOM 0 HA GLU A 15 6.672 3.667 3.664 1.00 0.00 H new ATOM 0 HB2 GLU A 15 7.373 0.949 3.909 1.00 0.00 H new ATOM 0 HB3 GLU A 15 7.514 1.243 2.187 1.00 0.00 H new ATOM 0 HG2 GLU A 15 8.743 3.417 3.604 1.00 0.00 H new ATOM 0 HG3 GLU A 15 9.343 1.904 4.254 1.00 0.00 H new ATOM 288 N ARG A 16 6.828 3.350 1.040 1.00 0.00 N ATOM 289 CA ARG A 16 6.631 3.570 -0.365 1.00 0.00 C ATOM 290 C ARG A 16 5.968 2.318 -0.926 1.00 0.00 C ATOM 291 O ARG A 16 6.178 1.234 -0.386 1.00 0.00 O ATOM 292 CB ARG A 16 8.001 3.809 -0.984 1.00 0.00 C ATOM 293 CG ARG A 16 8.001 3.784 -2.488 1.00 0.00 C ATOM 294 CD ARG A 16 9.412 3.720 -3.053 1.00 0.00 C ATOM 295 NE ARG A 16 10.087 5.017 -2.992 1.00 0.00 N ATOM 296 CZ ARG A 16 10.935 5.383 -2.025 1.00 0.00 C ATOM 297 NH1 ARG A 16 11.216 4.559 -1.017 1.00 0.00 N ATOM 298 NH2 ARG A 16 11.502 6.584 -2.064 1.00 0.00 N ATOM 0 H ARG A 16 7.782 3.532 1.352 1.00 0.00 H new ATOM 0 HA ARG A 16 5.997 4.431 -0.579 1.00 0.00 H new ATOM 0 HB2 ARG A 16 8.379 4.774 -0.646 1.00 0.00 H new ATOM 0 HB3 ARG A 16 8.692 3.050 -0.617 1.00 0.00 H new ATOM 0 HG2 ARG A 16 7.431 2.923 -2.837 1.00 0.00 H new ATOM 0 HG3 ARG A 16 7.498 4.674 -2.866 1.00 0.00 H new ATOM 0 HD2 ARG A 16 9.992 2.983 -2.497 1.00 0.00 H new ATOM 0 HD3 ARG A 16 9.373 3.380 -4.088 1.00 0.00 H new ATOM 0 HE ARG A 16 9.898 5.687 -3.737 1.00 0.00 H new ATOM 0 HH11 ARG A 16 10.783 3.637 -0.976 1.00 0.00 H new ATOM 0 HH12 ARG A 16 11.865 4.850 -0.286 1.00 0.00 H new ATOM 0 HH21 ARG A 16 11.290 7.223 -2.830 1.00 0.00 H new ATOM 0 HH22 ARG A 16 12.149 6.867 -1.328 1.00 0.00 H new ATOM 312 N PRO A 17 5.174 2.409 -1.999 1.00 0.00 N ATOM 313 CA PRO A 17 4.530 1.232 -2.543 1.00 0.00 C ATOM 314 C PRO A 17 5.562 0.165 -2.798 1.00 0.00 C ATOM 315 O PRO A 17 6.652 0.481 -3.274 1.00 0.00 O ATOM 316 CB PRO A 17 3.895 1.715 -3.850 1.00 0.00 C ATOM 317 CG PRO A 17 3.783 3.192 -3.710 1.00 0.00 C ATOM 318 CD PRO A 17 4.872 3.617 -2.766 1.00 0.00 C ATOM 0 HA PRO A 17 3.789 0.797 -1.873 1.00 0.00 H new ATOM 0 HB2 PRO A 17 4.510 1.447 -4.709 1.00 0.00 H new ATOM 0 HB3 PRO A 17 2.917 1.259 -4.004 1.00 0.00 H new ATOM 0 HG2 PRO A 17 3.895 3.683 -4.677 1.00 0.00 H new ATOM 0 HG3 PRO A 17 2.803 3.471 -3.322 1.00 0.00 H new ATOM 0 HD2 PRO A 17 5.749 3.976 -3.305 1.00 0.00 H new ATOM 0 HD3 PRO A 17 4.542 4.429 -2.117 1.00 0.00 H new ATOM 326 N LYS A 18 5.231 -1.080 -2.471 1.00 0.00 N ATOM 327 CA LYS A 18 6.153 -2.208 -2.689 1.00 0.00 C ATOM 328 C LYS A 18 6.352 -2.378 -4.196 1.00 0.00 C ATOM 329 O LYS A 18 6.011 -3.401 -4.794 1.00 0.00 O ATOM 330 CB LYS A 18 5.638 -3.523 -2.055 1.00 0.00 C ATOM 331 CG LYS A 18 6.700 -4.335 -1.323 1.00 0.00 C ATOM 332 CD LYS A 18 8.063 -4.259 -2.001 1.00 0.00 C ATOM 333 CE LYS A 18 9.190 -4.547 -1.022 1.00 0.00 C ATOM 334 NZ LYS A 18 10.442 -3.824 -1.383 1.00 0.00 N ATOM 0 H LYS A 18 4.337 -1.341 -2.055 1.00 0.00 H new ATOM 0 HA LYS A 18 7.101 -1.985 -2.200 1.00 0.00 H new ATOM 0 HB2 LYS A 18 4.837 -3.284 -1.356 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.203 -4.142 -2.839 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.787 -3.974 -0.298 1.00 0.00 H new ATOM 0 HG3 LYS A 18 6.383 -5.376 -1.268 1.00 0.00 H new ATOM 0 HD2 LYS A 18 8.102 -4.974 -2.823 1.00 0.00 H new ATOM 0 HD3 LYS A 18 8.200 -3.268 -2.434 1.00 0.00 H new ATOM 0 HE2 LYS A 18 8.881 -4.257 -0.018 1.00 0.00 H new ATOM 0 HE3 LYS A 18 9.385 -5.619 -0.998 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 11.184 -4.048 -0.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 10.752 -4.119 -2.331 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 10.264 -2.799 -1.380 1.00 0.00 H new ATOM 348 N GLY A 19 6.891 -1.321 -4.780 1.00 0.00 N ATOM 349 CA GLY A 19 7.144 -1.243 -6.200 1.00 0.00 C ATOM 350 C GLY A 19 6.801 0.123 -6.821 1.00 0.00 C ATOM 351 O GLY A 19 6.990 0.286 -8.028 1.00 0.00 O ATOM 0 H GLY A 19 7.168 -0.483 -4.269 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.196 -1.461 -6.384 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.565 -2.016 -6.705 1.00 0.00 H new ATOM 355 N LEU A 20 6.307 1.119 -6.029 1.00 0.00 N ATOM 356 CA LEU A 20 5.968 2.443 -6.592 1.00 0.00 C ATOM 357 C LEU A 20 5.115 2.280 -7.855 1.00 0.00 C ATOM 358 O LEU A 20 5.516 2.656 -8.959 1.00 0.00 O ATOM 359 CB LEU A 20 7.266 3.194 -6.910 1.00 0.00 C ATOM 360 CG LEU A 20 7.570 4.487 -6.122 1.00 0.00 C ATOM 361 CD1 LEU A 20 9.035 4.860 -6.294 1.00 0.00 C ATOM 362 CD2 LEU A 20 6.684 5.642 -6.586 1.00 0.00 C ATOM 0 H LEU A 20 6.141 1.027 -5.027 1.00 0.00 H new ATOM 0 HA LEU A 20 5.389 3.014 -5.867 1.00 0.00 H new ATOM 0 HB2 LEU A 20 8.096 2.505 -6.754 1.00 0.00 H new ATOM 0 HB3 LEU A 20 7.255 3.445 -7.971 1.00 0.00 H new ATOM 0 HG LEU A 20 7.359 4.301 -5.069 1.00 0.00 H new ATOM 0 HD11 LEU A 20 9.246 5.773 -5.737 1.00 0.00 H new ATOM 0 HD12 LEU A 20 9.663 4.052 -5.918 1.00 0.00 H new ATOM 0 HD13 LEU A 20 9.247 5.023 -7.351 1.00 0.00 H new ATOM 0 HD21 LEU A 20 6.923 6.537 -6.012 1.00 0.00 H new ATOM 0 HD22 LEU A 20 6.859 5.833 -7.645 1.00 0.00 H new ATOM 0 HD23 LEU A 20 5.637 5.381 -6.433 1.00 0.00 H new ATOM 374 N VAL A 21 3.956 1.667 -7.669 1.00 0.00 N ATOM 375 CA VAL A 21 3.033 1.376 -8.769 1.00 0.00 C ATOM 376 C VAL A 21 1.593 1.779 -8.532 1.00 0.00 C ATOM 377 O VAL A 21 1.237 2.490 -7.587 1.00 0.00 O ATOM 378 CB VAL A 21 3.085 -0.127 -9.189 1.00 0.00 C ATOM 379 CG1 VAL A 21 3.016 -0.289 -10.706 1.00 0.00 C ATOM 380 CG2 VAL A 21 4.336 -0.741 -8.698 1.00 0.00 C ATOM 0 H VAL A 21 3.624 1.356 -6.756 1.00 0.00 H new ATOM 0 HA VAL A 21 3.398 2.008 -9.579 1.00 0.00 H new ATOM 0 HB VAL A 21 2.221 -0.623 -8.748 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.055 -1.348 -10.961 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.084 0.139 -11.076 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.860 0.226 -11.166 1.00 0.00 H new ATOM 0 HG21 VAL A 21 4.367 -1.790 -8.994 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.191 -0.218 -9.126 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.374 -0.669 -7.611 1.00 0.00 H new ATOM 390 N LYS A 22 0.796 1.270 -9.438 1.00 0.00 N ATOM 391 CA LYS A 22 -0.648 1.428 -9.455 1.00 0.00 C ATOM 392 C LYS A 22 -1.243 0.187 -8.786 1.00 0.00 C ATOM 393 O LYS A 22 -0.496 -0.714 -8.394 1.00 0.00 O ATOM 394 CB LYS A 22 -1.168 1.574 -10.889 1.00 0.00 C ATOM 395 CG LYS A 22 -0.960 2.963 -11.472 1.00 0.00 C ATOM 396 CD LYS A 22 -0.712 2.910 -12.972 1.00 0.00 C ATOM 397 CE LYS A 22 -0.070 4.192 -13.479 1.00 0.00 C ATOM 398 NZ LYS A 22 1.407 4.191 -13.285 1.00 0.00 N ATOM 0 H LYS A 22 1.143 0.711 -10.217 1.00 0.00 H new ATOM 0 HA LYS A 22 -0.940 2.332 -8.921 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -0.668 0.843 -11.524 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -2.232 1.337 -10.907 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -1.837 3.578 -11.269 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -0.114 3.442 -10.980 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -0.067 2.063 -13.205 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -1.656 2.745 -13.492 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -0.296 4.317 -14.538 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -0.504 5.045 -12.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 1.805 5.082 -13.644 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 1.624 4.098 -12.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 1.825 3.392 -13.803 1.00 0.00 H new ATOM 412 N GLY A 23 -2.557 0.146 -8.591 1.00 0.00 N ATOM 413 CA GLY A 23 -3.141 -1.016 -7.879 1.00 0.00 C ATOM 414 C GLY A 23 -3.169 -0.740 -6.383 1.00 0.00 C ATOM 415 O GLY A 23 -4.080 -1.158 -5.666 1.00 0.00 O ATOM 0 H GLY A 23 -3.221 0.859 -8.893 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.151 -1.207 -8.242 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.554 -1.912 -8.082 1.00 0.00 H new ATOM 419 N TRP A 24 -2.141 -0.013 -5.942 1.00 0.00 N ATOM 420 CA TRP A 24 -1.936 0.396 -4.577 1.00 0.00 C ATOM 421 C TRP A 24 -3.118 1.222 -4.046 1.00 0.00 C ATOM 422 O TRP A 24 -3.600 2.128 -4.728 1.00 0.00 O ATOM 423 CB TRP A 24 -0.637 1.208 -4.580 1.00 0.00 C ATOM 424 CG TRP A 24 0.567 0.351 -4.792 1.00 0.00 C ATOM 425 CD1 TRP A 24 1.353 0.254 -5.908 1.00 0.00 C ATOM 426 CD2 TRP A 24 1.093 -0.580 -3.863 1.00 0.00 C ATOM 427 NE1 TRP A 24 2.351 -0.641 -5.698 1.00 0.00 N ATOM 428 CE2 TRP A 24 2.213 -1.179 -4.462 1.00 0.00 C ATOM 429 CE3 TRP A 24 0.731 -0.962 -2.576 1.00 0.00 C ATOM 430 CZ2 TRP A 24 2.969 -2.142 -3.821 1.00 0.00 C ATOM 431 CZ3 TRP A 24 1.484 -1.927 -1.946 1.00 0.00 C ATOM 432 CH2 TRP A 24 2.583 -2.506 -2.568 1.00 0.00 C ATOM 0 H TRP A 24 -1.403 0.315 -6.565 1.00 0.00 H new ATOM 0 HA TRP A 24 -1.866 -0.465 -3.912 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -0.685 1.963 -5.364 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -0.540 1.738 -3.633 1.00 0.00 H new ATOM 0 HD1 TRP A 24 1.201 0.809 -6.822 1.00 0.00 H new ATOM 0 HE1 TRP A 24 3.088 -0.872 -6.364 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -0.119 -0.513 -2.083 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 3.831 -2.587 -4.295 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 1.215 -2.240 -0.948 1.00 0.00 H new ATOM 0 HH2 TRP A 24 3.145 -3.264 -2.044 1.00 0.00 H new ATOM 443 N GLU A 25 -3.585 0.901 -2.828 1.00 0.00 N ATOM 444 CA GLU A 25 -4.716 1.610 -2.220 1.00 0.00 C ATOM 445 C GLU A 25 -4.670 1.483 -0.703 1.00 0.00 C ATOM 446 O GLU A 25 -4.950 0.412 -0.158 1.00 0.00 O ATOM 447 CB GLU A 25 -6.049 1.050 -2.739 1.00 0.00 C ATOM 448 CG GLU A 25 -6.524 1.698 -4.032 1.00 0.00 C ATOM 449 CD GLU A 25 -6.427 0.772 -5.232 1.00 0.00 C ATOM 450 OE1 GLU A 25 -6.945 -0.363 -5.154 1.00 0.00 O ATOM 451 OE2 GLU A 25 -5.835 1.183 -6.252 1.00 0.00 O ATOM 0 H GLU A 25 -3.196 0.157 -2.249 1.00 0.00 H new ATOM 0 HA GLU A 25 -4.641 2.662 -2.495 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -5.945 -0.023 -2.898 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -6.813 1.186 -1.973 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -7.558 2.020 -3.912 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -5.932 2.593 -4.222 1.00 0.00 H new ATOM 458 N LYS A 26 -4.290 2.562 -0.020 1.00 0.00 N ATOM 459 CA LYS A 26 -4.183 2.541 1.412 1.00 0.00 C ATOM 460 C LYS A 26 -5.545 2.502 2.099 1.00 0.00 C ATOM 461 O LYS A 26 -6.560 2.937 1.552 1.00 0.00 O ATOM 462 CB LYS A 26 -3.345 3.773 1.923 1.00 0.00 C ATOM 463 CG LYS A 26 -3.921 5.125 1.608 1.00 0.00 C ATOM 464 CD LYS A 26 -3.415 5.669 0.283 1.00 0.00 C ATOM 465 CE LYS A 26 -4.496 5.644 -0.805 1.00 0.00 C ATOM 466 NZ LYS A 26 -3.905 5.553 -2.169 1.00 0.00 N ATOM 0 H LYS A 26 -4.054 3.457 -0.449 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.664 1.620 1.678 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.231 3.689 3.004 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -2.346 3.714 1.492 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.009 5.057 1.580 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.666 5.822 2.406 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.066 6.692 0.422 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.558 5.081 -0.045 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.159 4.795 -0.639 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -5.106 6.544 -0.732 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -4.667 5.539 -2.877 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -3.292 6.376 -2.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -3.344 4.681 -2.247 1.00 0.00 H new ATOM 480 N ARG A 27 -5.529 1.957 3.317 1.00 0.00 N ATOM 481 CA ARG A 27 -6.719 1.814 4.140 1.00 0.00 C ATOM 482 C ARG A 27 -6.519 2.478 5.478 1.00 0.00 C ATOM 483 O ARG A 27 -5.408 2.552 6.005 1.00 0.00 O ATOM 484 CB ARG A 27 -7.024 0.331 4.368 1.00 0.00 C ATOM 485 CG ARG A 27 -8.491 -0.041 4.614 1.00 0.00 C ATOM 486 CD ARG A 27 -9.483 0.946 3.999 1.00 0.00 C ATOM 487 NE ARG A 27 -9.180 1.256 2.597 1.00 0.00 N ATOM 488 CZ ARG A 27 -9.702 2.289 1.931 1.00 0.00 C ATOM 489 NH1 ARG A 27 -10.561 3.114 2.525 1.00 0.00 N ATOM 490 NH2 ARG A 27 -9.361 2.499 0.663 1.00 0.00 N ATOM 0 H ARG A 27 -4.681 1.602 3.758 1.00 0.00 H new ATOM 0 HA ARG A 27 -7.551 2.289 3.620 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -6.673 -0.226 3.499 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -6.439 -0.009 5.222 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -8.679 -1.034 4.206 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -8.667 -0.099 5.688 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -10.489 0.532 4.066 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -9.478 1.868 4.580 1.00 0.00 H new ATOM 0 HE ARG A 27 -8.531 0.645 2.101 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -10.826 2.960 3.498 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -10.954 3.900 2.007 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -8.702 1.872 0.201 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -9.758 3.287 0.152 1.00 0.00 H new ATOM 504 N TRP A 28 -7.620 2.912 6.027 1.00 0.00 N ATOM 505 CA TRP A 28 -7.627 3.540 7.342 1.00 0.00 C ATOM 506 C TRP A 28 -8.089 2.529 8.384 1.00 0.00 C ATOM 507 O TRP A 28 -9.270 2.182 8.461 1.00 0.00 O ATOM 508 CB TRP A 28 -8.504 4.793 7.383 1.00 0.00 C ATOM 509 CG TRP A 28 -8.345 5.564 8.651 1.00 0.00 C ATOM 510 CD1 TRP A 28 -9.315 5.818 9.553 1.00 0.00 C ATOM 511 CD2 TRP A 28 -7.150 6.169 9.160 1.00 0.00 C ATOM 512 NE1 TRP A 28 -8.810 6.520 10.615 1.00 0.00 N ATOM 513 CE2 TRP A 28 -7.475 6.750 10.398 1.00 0.00 C ATOM 514 CE3 TRP A 28 -5.838 6.266 8.695 1.00 0.00 C ATOM 515 CZ2 TRP A 28 -6.531 7.415 11.180 1.00 0.00 C ATOM 516 CZ3 TRP A 28 -4.898 6.925 9.467 1.00 0.00 C ATOM 517 CH2 TRP A 28 -5.248 7.488 10.701 1.00 0.00 C ATOM 0 H TRP A 28 -8.538 2.846 5.588 1.00 0.00 H new ATOM 0 HA TRP A 28 -6.610 3.862 7.566 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -8.254 5.435 6.538 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -9.549 4.505 7.266 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -10.345 5.511 9.452 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -9.339 6.822 11.433 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -5.560 5.833 7.746 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -6.800 7.856 12.128 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -3.881 7.006 9.114 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -4.492 7.990 11.287 1.00 0.00 H new ATOM 528 N ASP A 29 -7.132 2.058 9.167 1.00 0.00 N ATOM 529 CA ASP A 29 -7.385 1.069 10.212 1.00 0.00 C ATOM 530 C ASP A 29 -7.066 1.647 11.596 1.00 0.00 C ATOM 531 O ASP A 29 -6.166 1.114 12.283 1.00 0.00 O ATOM 532 CB ASP A 29 -6.564 -0.208 9.939 1.00 0.00 C ATOM 533 CG ASP A 29 -7.153 -1.431 10.618 1.00 0.00 C ATOM 534 OD1 ASP A 29 -8.147 -1.978 10.097 1.00 0.00 O ATOM 535 OD2 ASP A 29 -6.620 -1.840 11.671 1.00 0.00 O ATOM 536 OXT ASP A 29 -7.723 2.638 11.981 1.00 0.00 O ATOM 0 H ASP A 29 -6.156 2.348 9.099 1.00 0.00 H new ATOM 0 HA ASP A 29 -8.443 0.807 10.200 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -6.514 -0.381 8.864 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -5.541 -0.060 10.286 1.00 0.00 H new TER 541 ASP A 29