USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=4 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= 0.653 K(o=1.9,f=-4.9!) USER MOD Set 1.2: A 9 THR OG1 : rot -78:sc= 1.23 USER MOD Single : A 1 ARG N :NH3+ 142:sc= 0.0426 (180deg=-0.679) USER MOD Single : A 4 TYR OH : rot 98:sc= 0.41 USER MOD Single : A 11 LYS NZ :NH3+ -148:sc= -0.0387 (180deg=-0.435) USER MOD Single : A 13 GLN : amide:sc= 0.414 X(o=0.41,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 -4.235 2.868 12.206 1.00 0.00 N ATOM 2 CA ARG A 1 -3.135 3.466 11.395 1.00 0.00 C ATOM 3 C ARG A 1 -3.462 3.427 9.901 1.00 0.00 C ATOM 4 O ARG A 1 -4.386 2.739 9.473 1.00 0.00 O ATOM 5 CB ARG A 1 -1.836 2.680 11.670 1.00 0.00 C ATOM 6 CG ARG A 1 -0.689 3.499 12.264 1.00 0.00 C ATOM 7 CD ARG A 1 0.626 2.736 12.192 1.00 0.00 C ATOM 8 NE ARG A 1 1.195 2.489 13.517 1.00 0.00 N ATOM 9 CZ ARG A 1 2.476 2.175 13.735 1.00 0.00 C ATOM 10 NH1 ARG A 1 3.328 2.063 12.718 1.00 0.00 N ATOM 11 NH2 ARG A 1 2.905 1.969 14.975 1.00 0.00 N ATOM 0 H1 ARG A 1 -3.829 2.329 12.997 1.00 0.00 H new ATOM 0 H2 ARG A 1 -4.843 3.625 12.578 1.00 0.00 H new ATOM 0 H3 ARG A 1 -4.801 2.232 11.608 1.00 0.00 H new ATOM 0 HA ARG A 1 -3.013 4.511 11.679 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -2.065 1.859 12.350 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -1.496 2.234 10.735 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -0.595 4.442 11.726 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -0.914 3.745 13.302 1.00 0.00 H new ATOM 0 HD2 ARG A 1 0.465 1.785 11.685 1.00 0.00 H new ATOM 0 HD3 ARG A 1 1.339 3.301 11.592 1.00 0.00 H new ATOM 0 HE ARG A 1 0.576 2.561 14.324 1.00 0.00 H new ATOM 0 HH11 ARG A 1 3.005 2.217 11.763 1.00 0.00 H new ATOM 0 HH12 ARG A 1 4.304 1.823 12.894 1.00 0.00 H new ATOM 0 HH21 ARG A 1 2.257 2.050 15.759 1.00 0.00 H new ATOM 0 HH22 ARG A 1 3.882 1.729 15.143 1.00 0.00 H new ATOM 27 N TRP A 2 -2.693 4.177 9.117 1.00 0.00 N ATOM 28 CA TRP A 2 -2.886 4.244 7.672 1.00 0.00 C ATOM 29 C TRP A 2 -1.814 3.430 6.948 1.00 0.00 C ATOM 30 O TRP A 2 -0.750 3.168 7.507 1.00 0.00 O ATOM 31 CB TRP A 2 -2.839 5.709 7.219 1.00 0.00 C ATOM 32 CG TRP A 2 -4.067 6.474 7.559 1.00 0.00 C ATOM 33 CD1 TRP A 2 -4.169 7.483 8.453 1.00 0.00 C ATOM 34 CD2 TRP A 2 -5.358 6.291 7.001 1.00 0.00 C ATOM 35 NE1 TRP A 2 -5.464 7.946 8.497 1.00 0.00 N ATOM 36 CE2 TRP A 2 -6.216 7.222 7.606 1.00 0.00 C ATOM 37 CE3 TRP A 2 -5.862 5.422 6.048 1.00 0.00 C ATOM 38 CZ2 TRP A 2 -7.568 7.305 7.280 1.00 0.00 C ATOM 39 CZ3 TRP A 2 -7.202 5.498 5.718 1.00 0.00 C ATOM 40 CH2 TRP A 2 -8.043 6.435 6.334 1.00 0.00 C ATOM 0 H TRP A 2 -1.924 4.751 9.462 1.00 0.00 H new ATOM 0 HA TRP A 2 -3.859 3.820 7.423 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -1.978 6.196 7.678 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -2.686 5.743 6.140 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -3.353 7.869 9.046 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -5.807 8.700 9.092 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -5.219 4.697 5.571 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -8.216 8.027 7.754 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -7.607 4.826 4.975 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -9.086 6.472 6.057 1.00 0.00 H new ATOM 51 N PHE A 3 -2.094 3.045 5.699 1.00 0.00 N ATOM 52 CA PHE A 3 -1.142 2.278 4.889 1.00 0.00 C ATOM 53 C PHE A 3 -1.690 1.989 3.519 1.00 0.00 C ATOM 54 O PHE A 3 -2.849 2.253 3.243 1.00 0.00 O ATOM 55 CB PHE A 3 -0.716 0.997 5.557 1.00 0.00 C ATOM 56 CG PHE A 3 -1.781 -0.052 5.638 1.00 0.00 C ATOM 57 CD1 PHE A 3 -3.015 0.207 6.210 1.00 0.00 C ATOM 58 CD2 PHE A 3 -1.547 -1.297 5.086 1.00 0.00 C ATOM 59 CE1 PHE A 3 -4.000 -0.764 6.227 1.00 0.00 C ATOM 60 CE2 PHE A 3 -2.521 -2.274 5.109 1.00 0.00 C ATOM 61 CZ PHE A 3 -3.752 -2.006 5.678 1.00 0.00 C ATOM 0 H PHE A 3 -2.974 3.252 5.226 1.00 0.00 H new ATOM 0 HA PHE A 3 -0.258 2.907 4.787 1.00 0.00 H new ATOM 0 HB2 PHE A 3 0.137 0.588 5.016 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -0.374 1.226 6.566 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -3.210 1.175 6.647 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -0.590 -1.508 4.631 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -4.962 -0.551 6.669 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -2.322 -3.246 4.683 1.00 0.00 H new ATOM 0 HZ PHE A 3 -4.518 -2.767 5.693 1.00 0.00 H new ATOM 71 N TYR A 4 -0.799 1.546 2.642 1.00 0.00 N ATOM 72 CA TYR A 4 -1.111 1.342 1.267 1.00 0.00 C ATOM 73 C TYR A 4 -1.201 -0.132 0.904 1.00 0.00 C ATOM 74 O TYR A 4 -0.437 -0.953 1.408 1.00 0.00 O ATOM 75 CB TYR A 4 -0.022 2.061 0.473 1.00 0.00 C ATOM 76 CG TYR A 4 0.708 3.188 1.206 1.00 0.00 C ATOM 77 CD1 TYR A 4 0.182 3.838 2.335 1.00 0.00 C ATOM 78 CD2 TYR A 4 1.943 3.599 0.755 1.00 0.00 C ATOM 79 CE1 TYR A 4 0.856 4.831 2.968 1.00 0.00 C ATOM 80 CE2 TYR A 4 2.635 4.606 1.391 1.00 0.00 C ATOM 81 CZ TYR A 4 2.090 5.223 2.501 1.00 0.00 C ATOM 82 OH TYR A 4 2.779 6.229 3.138 1.00 0.00 O ATOM 0 H TYR A 4 0.166 1.321 2.885 1.00 0.00 H new ATOM 0 HA TYR A 4 -2.097 1.744 1.034 1.00 0.00 H new ATOM 0 HB2 TYR A 4 0.715 1.324 0.155 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -0.471 2.473 -0.431 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -0.786 3.539 2.709 1.00 0.00 H new ATOM 0 HD2 TYR A 4 2.376 3.123 -0.112 1.00 0.00 H new ATOM 0 HE1 TYR A 4 0.426 5.312 3.834 1.00 0.00 H new ATOM 0 HE2 TYR A 4 3.603 4.913 1.023 1.00 0.00 H new ATOM 0 HH TYR A 4 3.440 5.838 3.747 1.00 0.00 H new ATOM 92 N PHE A 5 -2.166 -0.456 0.042 1.00 0.00 N ATOM 93 CA PHE A 5 -2.398 -1.830 -0.377 1.00 0.00 C ATOM 94 C PHE A 5 -2.332 -2.007 -1.878 1.00 0.00 C ATOM 95 O PHE A 5 -3.012 -1.306 -2.617 1.00 0.00 O ATOM 96 CB PHE A 5 -3.772 -2.276 0.081 1.00 0.00 C ATOM 97 CG PHE A 5 -4.045 -3.729 -0.188 1.00 0.00 C ATOM 98 CD1 PHE A 5 -3.183 -4.716 0.264 1.00 0.00 C ATOM 99 CD2 PHE A 5 -5.159 -4.104 -0.919 1.00 0.00 C ATOM 100 CE1 PHE A 5 -3.434 -6.041 -0.003 1.00 0.00 C ATOM 101 CE2 PHE A 5 -5.410 -5.427 -1.192 1.00 0.00 C ATOM 102 CZ PHE A 5 -4.549 -6.394 -0.732 1.00 0.00 C ATOM 0 H PHE A 5 -2.801 0.223 -0.379 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.607 -2.429 0.075 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -3.870 -2.087 1.150 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -4.528 -1.672 -0.421 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -2.306 -4.441 0.831 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -5.840 -3.347 -1.279 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -2.759 -6.803 0.358 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -6.281 -5.706 -1.766 1.00 0.00 H new ATOM 0 HZ PHE A 5 -4.747 -7.435 -0.943 1.00 0.00 H new ATOM 112 N ASN A 6 -1.568 -2.994 -2.322 1.00 0.00 N ATOM 113 CA ASN A 6 -1.478 -3.284 -3.730 1.00 0.00 C ATOM 114 C ASN A 6 -2.322 -4.514 -4.032 1.00 0.00 C ATOM 115 O ASN A 6 -2.014 -5.615 -3.586 1.00 0.00 O ATOM 116 CB ASN A 6 -0.017 -3.514 -4.140 1.00 0.00 C ATOM 117 CG ASN A 6 0.097 -3.808 -5.629 1.00 0.00 C ATOM 118 OD1 ASN A 6 0.620 -4.842 -6.030 1.00 0.00 O ATOM 119 ND2 ASN A 6 -0.400 -2.880 -6.460 1.00 0.00 N ATOM 0 H ASN A 6 -1.007 -3.601 -1.724 1.00 0.00 H new ATOM 0 HA ASN A 6 -1.853 -2.436 -4.303 1.00 0.00 H new ATOM 0 HB2 ASN A 6 0.575 -2.633 -3.894 1.00 0.00 H new ATOM 0 HB3 ASN A 6 0.397 -4.346 -3.570 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -0.351 -3.020 -7.469 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -0.827 -2.034 -6.083 1.00 0.00 H new ATOM 126 N ARG A 7 -3.404 -4.302 -4.766 1.00 0.00 N ATOM 127 CA ARG A 7 -4.332 -5.377 -5.117 1.00 0.00 C ATOM 128 C ARG A 7 -3.749 -6.345 -6.150 1.00 0.00 C ATOM 129 O ARG A 7 -4.219 -7.476 -6.284 1.00 0.00 O ATOM 130 CB ARG A 7 -5.619 -4.771 -5.650 1.00 0.00 C ATOM 131 CG ARG A 7 -5.540 -4.406 -7.111 1.00 0.00 C ATOM 132 CD ARG A 7 -6.921 -4.228 -7.740 1.00 0.00 C ATOM 133 NE ARG A 7 -6.825 -3.933 -9.186 1.00 0.00 N ATOM 134 CZ ARG A 7 -7.844 -3.481 -9.921 1.00 0.00 C ATOM 135 NH1 ARG A 7 -9.037 -3.271 -9.369 1.00 0.00 N ATOM 136 NH2 ARG A 7 -7.669 -3.237 -11.216 1.00 0.00 N ATOM 0 H ARG A 7 -3.666 -3.388 -5.135 1.00 0.00 H new ATOM 0 HA ARG A 7 -4.525 -5.954 -4.213 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -6.435 -5.478 -5.502 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -5.861 -3.879 -5.071 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.971 -3.483 -7.222 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.996 -5.183 -7.648 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -7.509 -5.133 -7.591 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -7.449 -3.418 -7.237 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.928 -4.084 -9.649 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -9.179 -3.456 -8.376 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -9.809 -2.926 -9.939 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -6.758 -3.395 -11.646 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -8.446 -2.892 -11.779 1.00 0.00 H new ATOM 150 N ILE A 8 -2.742 -5.886 -6.890 1.00 0.00 N ATOM 151 CA ILE A 8 -2.112 -6.703 -7.929 1.00 0.00 C ATOM 152 C ILE A 8 -1.234 -7.798 -7.317 1.00 0.00 C ATOM 153 O ILE A 8 -1.348 -8.968 -7.686 1.00 0.00 O ATOM 154 CB ILE A 8 -1.257 -5.829 -8.900 1.00 0.00 C ATOM 155 CG1 ILE A 8 -2.116 -4.794 -9.678 1.00 0.00 C ATOM 156 CG2 ILE A 8 -0.451 -6.703 -9.860 1.00 0.00 C ATOM 157 CD1 ILE A 8 -2.474 -5.191 -11.102 1.00 0.00 C ATOM 0 H ILE A 8 -2.343 -4.952 -6.791 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.916 -7.172 -8.496 1.00 0.00 H new ATOM 0 HB ILE A 8 -0.560 -5.262 -8.283 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -3.038 -4.620 -9.123 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -1.578 -3.847 -9.706 1.00 0.00 H new ATOM 0 HG21 ILE A 8 0.135 -6.068 -10.525 1.00 0.00 H new ATOM 0 HG22 ILE A 8 0.218 -7.348 -9.290 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -1.131 -7.317 -10.451 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -3.074 -4.404 -11.559 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -1.561 -5.334 -11.680 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -3.044 -6.120 -11.088 1.00 0.00 H new ATOM 169 N THR A 9 -0.361 -7.415 -6.386 1.00 0.00 N ATOM 170 CA THR A 9 0.536 -8.370 -5.728 1.00 0.00 C ATOM 171 C THR A 9 0.004 -8.801 -4.365 1.00 0.00 C ATOM 172 O THR A 9 0.364 -9.858 -3.843 1.00 0.00 O ATOM 173 CB THR A 9 1.929 -7.765 -5.589 1.00 0.00 C ATOM 174 OG1 THR A 9 1.954 -6.741 -4.607 1.00 0.00 O ATOM 175 CG2 THR A 9 2.420 -7.177 -6.886 1.00 0.00 C ATOM 0 H THR A 9 -0.254 -6.451 -6.069 1.00 0.00 H new ATOM 0 HA THR A 9 0.591 -9.262 -6.352 1.00 0.00 H new ATOM 0 HB THR A 9 2.582 -8.585 -5.291 1.00 0.00 H new ATOM 0 HG1 THR A 9 1.574 -5.919 -4.982 1.00 0.00 H new ATOM 0 HG21 THR A 9 3.415 -6.757 -6.741 1.00 0.00 H new ATOM 0 HG22 THR A 9 2.462 -7.957 -7.646 1.00 0.00 H new ATOM 0 HG23 THR A 9 1.738 -6.391 -7.210 1.00 0.00 H new ATOM 183 N GLY A 10 -0.856 -7.967 -3.814 1.00 0.00 N ATOM 184 CA GLY A 10 -1.465 -8.223 -2.524 1.00 0.00 C ATOM 185 C GLY A 10 -0.593 -7.800 -1.343 1.00 0.00 C ATOM 186 O GLY A 10 -0.852 -8.201 -0.207 1.00 0.00 O ATOM 0 H GLY A 10 -1.152 -7.093 -4.248 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.417 -7.695 -2.470 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.685 -9.287 -2.440 1.00 0.00 H new ATOM 190 N LYS A 11 0.440 -6.988 -1.607 1.00 0.00 N ATOM 191 CA LYS A 11 1.344 -6.508 -0.586 1.00 0.00 C ATOM 192 C LYS A 11 0.870 -5.150 -0.069 1.00 0.00 C ATOM 193 O LYS A 11 -0.031 -4.543 -0.650 1.00 0.00 O ATOM 194 CB LYS A 11 2.749 -6.458 -1.187 1.00 0.00 C ATOM 195 CG LYS A 11 3.325 -7.826 -1.532 1.00 0.00 C ATOM 196 CD LYS A 11 3.943 -8.511 -0.327 1.00 0.00 C ATOM 197 CE LYS A 11 5.176 -7.772 0.176 1.00 0.00 C ATOM 198 NZ LYS A 11 4.907 -7.020 1.434 1.00 0.00 N ATOM 0 H LYS A 11 0.662 -6.651 -2.544 1.00 0.00 H new ATOM 0 HA LYS A 11 1.363 -7.175 0.276 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.725 -5.847 -2.089 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.417 -5.961 -0.483 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.536 -8.457 -1.941 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.080 -7.714 -2.310 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.205 -8.573 0.473 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.215 -9.533 -0.590 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.981 -8.486 0.347 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.521 -7.080 -0.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.496 -6.163 1.459 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.903 -6.751 1.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.134 -7.620 2.252 1.00 0.00 H new ATOM 212 N ARG A 12 1.422 -4.709 1.063 1.00 0.00 N ATOM 213 CA ARG A 12 0.991 -3.481 1.683 1.00 0.00 C ATOM 214 C ARG A 12 1.863 -3.047 2.875 1.00 0.00 C ATOM 215 O ARG A 12 2.284 -3.883 3.678 1.00 0.00 O ATOM 216 CB ARG A 12 -0.410 -3.717 2.196 1.00 0.00 C ATOM 217 CG ARG A 12 -0.552 -4.867 3.185 1.00 0.00 C ATOM 218 CD ARG A 12 -2.002 -5.090 3.583 1.00 0.00 C ATOM 219 NE ARG A 12 -2.546 -6.323 3.016 1.00 0.00 N ATOM 220 CZ ARG A 12 -3.801 -6.741 3.202 1.00 0.00 C ATOM 221 NH1 ARG A 12 -4.648 -6.029 3.943 1.00 0.00 N ATOM 222 NH2 ARG A 12 -4.212 -7.874 2.643 1.00 0.00 N ATOM 0 H ARG A 12 2.169 -5.194 1.560 1.00 0.00 H new ATOM 0 HA ARG A 12 1.059 -2.689 0.937 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -0.764 -2.803 2.672 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.064 -3.907 1.345 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -0.152 -5.779 2.742 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.042 -4.657 4.075 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -2.077 -5.128 4.670 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.603 -4.243 3.251 1.00 0.00 H new ATOM 0 HE ARG A 12 -1.929 -6.899 2.443 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -4.340 -5.157 4.374 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -5.605 -6.356 4.080 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -3.569 -8.424 2.073 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -5.170 -8.194 2.784 1.00 0.00 H new ATOM 236 N GLN A 13 2.082 -1.730 3.018 1.00 0.00 N ATOM 237 CA GLN A 13 2.832 -1.182 4.131 1.00 0.00 C ATOM 238 C GLN A 13 2.609 0.305 4.286 1.00 0.00 C ATOM 239 O GLN A 13 1.876 0.943 3.529 1.00 0.00 O ATOM 240 CB GLN A 13 4.326 -1.400 4.015 1.00 0.00 C ATOM 241 CG GLN A 13 4.836 -1.976 2.728 1.00 0.00 C ATOM 242 CD GLN A 13 5.321 -0.925 1.740 1.00 0.00 C ATOM 243 OE1 GLN A 13 6.465 -0.985 1.289 1.00 0.00 O ATOM 244 NE2 GLN A 13 4.471 0.047 1.390 1.00 0.00 N ATOM 0 H GLN A 13 1.741 -1.028 2.362 1.00 0.00 H new ATOM 0 HA GLN A 13 2.455 -1.723 4.999 1.00 0.00 H new ATOM 0 HB2 GLN A 13 4.821 -0.442 4.176 1.00 0.00 H new ATOM 0 HB3 GLN A 13 4.635 -2.059 4.826 1.00 0.00 H new ATOM 0 HG2 GLN A 13 5.654 -2.663 2.946 1.00 0.00 H new ATOM 0 HG3 GLN A 13 4.043 -2.562 2.263 1.00 0.00 H new ATOM 0 HE21 GLN A 13 3.530 0.067 1.783 1.00 0.00 H new ATOM 0 HE22 GLN A 13 4.764 0.768 0.731 1.00 0.00 H new ATOM 253 N PHE A 14 3.316 0.835 5.263 1.00 0.00 N ATOM 254 CA PHE A 14 3.305 2.258 5.564 1.00 0.00 C ATOM 255 C PHE A 14 4.352 2.963 4.711 1.00 0.00 C ATOM 256 O PHE A 14 4.333 4.186 4.564 1.00 0.00 O ATOM 257 CB PHE A 14 3.628 2.495 7.049 1.00 0.00 C ATOM 258 CG PHE A 14 3.163 3.823 7.563 1.00 0.00 C ATOM 259 CD1 PHE A 14 1.860 4.227 7.370 1.00 0.00 C ATOM 260 CD2 PHE A 14 4.030 4.664 8.234 1.00 0.00 C ATOM 261 CE1 PHE A 14 1.422 5.447 7.837 1.00 0.00 C ATOM 262 CE2 PHE A 14 3.602 5.886 8.705 1.00 0.00 C ATOM 263 CZ PHE A 14 2.295 6.277 8.505 1.00 0.00 C ATOM 0 H PHE A 14 3.920 0.289 5.877 1.00 0.00 H new ATOM 0 HA PHE A 14 2.313 2.654 5.346 1.00 0.00 H new ATOM 0 HB2 PHE A 14 3.168 1.705 7.642 1.00 0.00 H new ATOM 0 HB3 PHE A 14 4.705 2.416 7.194 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.173 3.579 6.846 1.00 0.00 H new ATOM 0 HD2 PHE A 14 5.054 4.360 8.391 1.00 0.00 H new ATOM 0 HE1 PHE A 14 0.398 5.751 7.680 1.00 0.00 H new ATOM 0 HE2 PHE A 14 4.288 6.535 9.229 1.00 0.00 H new ATOM 0 HZ PHE A 14 1.956 7.234 8.872 1.00 0.00 H new ATOM 273 N GLU A 15 5.268 2.171 4.155 1.00 0.00 N ATOM 274 CA GLU A 15 6.329 2.674 3.327 1.00 0.00 C ATOM 275 C GLU A 15 5.871 2.915 1.924 1.00 0.00 C ATOM 276 O GLU A 15 4.708 2.727 1.568 1.00 0.00 O ATOM 277 CB GLU A 15 7.443 1.645 3.290 1.00 0.00 C ATOM 278 CG GLU A 15 8.814 2.225 3.511 1.00 0.00 C ATOM 279 CD GLU A 15 9.752 2.000 2.339 1.00 0.00 C ATOM 280 OE1 GLU A 15 10.184 0.846 2.136 1.00 0.00 O ATOM 281 OE2 GLU A 15 10.054 2.979 1.625 1.00 0.00 O ATOM 0 H GLU A 15 5.283 1.158 4.276 1.00 0.00 H new ATOM 0 HA GLU A 15 6.668 3.620 3.749 1.00 0.00 H new ATOM 0 HB2 GLU A 15 7.252 0.889 4.051 1.00 0.00 H new ATOM 0 HB3 GLU A 15 7.425 1.138 2.325 1.00 0.00 H new ATOM 0 HG2 GLU A 15 8.724 3.295 3.696 1.00 0.00 H new ATOM 0 HG3 GLU A 15 9.249 1.782 4.407 1.00 0.00 H new ATOM 288 N ARG A 16 6.850 3.260 1.131 1.00 0.00 N ATOM 289 CA ARG A 16 6.680 3.464 -0.279 1.00 0.00 C ATOM 290 C ARG A 16 5.978 2.228 -0.824 1.00 0.00 C ATOM 291 O ARG A 16 6.159 1.142 -0.273 1.00 0.00 O ATOM 292 CB ARG A 16 8.065 3.641 -0.885 1.00 0.00 C ATOM 293 CG ARG A 16 8.078 3.594 -2.388 1.00 0.00 C ATOM 294 CD ARG A 16 9.483 3.382 -2.931 1.00 0.00 C ATOM 295 NE ARG A 16 10.309 4.584 -2.804 1.00 0.00 N ATOM 296 CZ ARG A 16 11.639 4.571 -2.673 1.00 0.00 C ATOM 297 NH1 ARG A 16 12.309 3.420 -2.664 1.00 0.00 N ATOM 298 NH2 ARG A 16 12.302 5.716 -2.555 1.00 0.00 N ATOM 0 H ARG A 16 7.805 3.409 1.455 1.00 0.00 H new ATOM 0 HA ARG A 16 6.084 4.345 -0.517 1.00 0.00 H new ATOM 0 HB2 ARG A 16 8.476 4.596 -0.557 1.00 0.00 H new ATOM 0 HB3 ARG A 16 8.723 2.861 -0.500 1.00 0.00 H new ATOM 0 HG2 ARG A 16 7.429 2.789 -2.733 1.00 0.00 H new ATOM 0 HG3 ARG A 16 7.671 4.524 -2.785 1.00 0.00 H new ATOM 0 HD2 ARG A 16 9.957 2.559 -2.397 1.00 0.00 H new ATOM 0 HD3 ARG A 16 9.426 3.091 -3.980 1.00 0.00 H new ATOM 0 HE ARG A 16 9.839 5.489 -2.816 1.00 0.00 H new ATOM 0 HH11 ARG A 16 11.807 2.537 -2.758 1.00 0.00 H new ATOM 0 HH12 ARG A 16 13.324 3.422 -2.563 1.00 0.00 H new ATOM 0 HH21 ARG A 16 11.796 6.602 -2.565 1.00 0.00 H new ATOM 0 HH22 ARG A 16 13.317 5.710 -2.455 1.00 0.00 H new ATOM 312 N PRO A 17 5.181 2.331 -1.894 1.00 0.00 N ATOM 313 CA PRO A 17 4.499 1.169 -2.423 1.00 0.00 C ATOM 314 C PRO A 17 5.495 0.061 -2.645 1.00 0.00 C ATOM 315 O PRO A 17 6.604 0.330 -3.104 1.00 0.00 O ATOM 316 CB PRO A 17 3.901 1.654 -3.746 1.00 0.00 C ATOM 317 CG PRO A 17 3.803 3.131 -3.604 1.00 0.00 C ATOM 318 CD PRO A 17 4.909 3.540 -2.672 1.00 0.00 C ATOM 0 HA PRO A 17 3.733 0.773 -1.756 1.00 0.00 H new ATOM 0 HB2 PRO A 17 4.534 1.380 -4.590 1.00 0.00 H new ATOM 0 HB3 PRO A 17 2.922 1.209 -3.924 1.00 0.00 H new ATOM 0 HG2 PRO A 17 3.908 3.622 -4.571 1.00 0.00 H new ATOM 0 HG3 PRO A 17 2.831 3.419 -3.204 1.00 0.00 H new ATOM 0 HD2 PRO A 17 5.792 3.869 -3.220 1.00 0.00 H new ATOM 0 HD3 PRO A 17 4.605 4.367 -2.031 1.00 0.00 H new ATOM 326 N LYS A 18 5.114 -1.166 -2.304 1.00 0.00 N ATOM 327 CA LYS A 18 5.997 -2.332 -2.487 1.00 0.00 C ATOM 328 C LYS A 18 6.234 -2.525 -3.985 1.00 0.00 C ATOM 329 O LYS A 18 5.864 -3.537 -4.585 1.00 0.00 O ATOM 330 CB LYS A 18 5.412 -3.617 -1.857 1.00 0.00 C ATOM 331 CG LYS A 18 6.427 -4.470 -1.110 1.00 0.00 C ATOM 332 CD LYS A 18 7.813 -4.402 -1.737 1.00 0.00 C ATOM 333 CE LYS A 18 8.608 -5.671 -1.470 1.00 0.00 C ATOM 334 NZ LYS A 18 10.077 -5.432 -1.522 1.00 0.00 N ATOM 0 H LYS A 18 4.204 -1.387 -1.900 1.00 0.00 H new ATOM 0 HA LYS A 18 6.939 -2.141 -1.973 1.00 0.00 H new ATOM 0 HB2 LYS A 18 4.613 -3.339 -1.169 1.00 0.00 H new ATOM 0 HB3 LYS A 18 4.959 -4.219 -2.644 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.483 -4.139 -0.073 1.00 0.00 H new ATOM 0 HG3 LYS A 18 6.088 -5.506 -1.096 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.720 -4.249 -2.812 1.00 0.00 H new ATOM 0 HD3 LYS A 18 8.352 -3.543 -1.338 1.00 0.00 H new ATOM 0 HE2 LYS A 18 8.340 -6.067 -0.491 1.00 0.00 H new ATOM 0 HE3 LYS A 18 8.338 -6.429 -2.205 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 10.580 -6.323 -1.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 10.338 -5.078 -2.465 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 10.340 -4.728 -0.803 1.00 0.00 H new ATOM 348 N GLY A 19 6.837 -1.499 -4.560 1.00 0.00 N ATOM 349 CA GLY A 19 7.136 -1.444 -5.972 1.00 0.00 C ATOM 350 C GLY A 19 6.825 -0.084 -6.620 1.00 0.00 C ATOM 351 O GLY A 19 7.033 0.057 -7.827 1.00 0.00 O ATOM 0 H GLY A 19 7.136 -0.670 -4.047 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.191 -1.673 -6.120 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.567 -2.219 -6.485 1.00 0.00 H new ATOM 355 N LEU A 20 6.336 0.933 -5.851 1.00 0.00 N ATOM 356 CA LEU A 20 6.028 2.252 -6.441 1.00 0.00 C ATOM 357 C LEU A 20 5.204 2.080 -7.721 1.00 0.00 C ATOM 358 O LEU A 20 5.621 2.465 -8.816 1.00 0.00 O ATOM 359 CB LEU A 20 7.343 2.985 -6.735 1.00 0.00 C ATOM 360 CG LEU A 20 7.639 4.288 -5.960 1.00 0.00 C ATOM 361 CD1 LEU A 20 9.114 4.642 -6.091 1.00 0.00 C ATOM 362 CD2 LEU A 20 6.781 5.444 -6.472 1.00 0.00 C ATOM 0 H LEU A 20 6.154 0.860 -4.850 1.00 0.00 H new ATOM 0 HA LEU A 20 5.438 2.841 -5.739 1.00 0.00 H new ATOM 0 HB2 LEU A 20 8.161 2.291 -6.545 1.00 0.00 H new ATOM 0 HB3 LEU A 20 7.364 3.218 -7.800 1.00 0.00 H new ATOM 0 HG LEU A 20 7.394 4.123 -4.911 1.00 0.00 H new ATOM 0 HD11 LEU A 20 9.318 5.562 -5.543 1.00 0.00 H new ATOM 0 HD12 LEU A 20 9.720 3.834 -5.682 1.00 0.00 H new ATOM 0 HD13 LEU A 20 9.362 4.784 -7.143 1.00 0.00 H new ATOM 0 HD21 LEU A 20 7.012 6.347 -5.907 1.00 0.00 H new ATOM 0 HD22 LEU A 20 6.991 5.613 -7.528 1.00 0.00 H new ATOM 0 HD23 LEU A 20 5.727 5.198 -6.347 1.00 0.00 H new ATOM 374 N VAL A 21 4.049 1.450 -7.558 1.00 0.00 N ATOM 375 CA VAL A 21 3.149 1.148 -8.674 1.00 0.00 C ATOM 376 C VAL A 21 1.715 1.599 -8.492 1.00 0.00 C ATOM 377 O VAL A 21 1.352 2.347 -7.578 1.00 0.00 O ATOM 378 CB VAL A 21 3.169 -0.368 -9.050 1.00 0.00 C ATOM 379 CG1 VAL A 21 3.126 -0.571 -10.564 1.00 0.00 C ATOM 380 CG2 VAL A 21 4.395 -1.003 -8.521 1.00 0.00 C ATOM 0 H VAL A 21 3.705 1.132 -6.652 1.00 0.00 H new ATOM 0 HA VAL A 21 3.557 1.743 -9.491 1.00 0.00 H new ATOM 0 HB VAL A 21 2.284 -0.826 -8.609 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.141 -1.637 -10.789 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.214 -0.129 -10.965 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.992 -0.092 -11.020 1.00 0.00 H new ATOM 0 HG21 VAL A 21 4.401 -2.060 -8.787 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.271 -0.516 -8.949 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.418 -0.902 -7.436 1.00 0.00 H new ATOM 390 N LYS A 22 0.930 1.086 -9.407 1.00 0.00 N ATOM 391 CA LYS A 22 -0.508 1.284 -9.476 1.00 0.00 C ATOM 392 C LYS A 22 -1.162 0.082 -8.791 1.00 0.00 C ATOM 393 O LYS A 22 -0.460 -0.850 -8.390 1.00 0.00 O ATOM 394 CB LYS A 22 -0.976 1.399 -10.930 1.00 0.00 C ATOM 395 CG LYS A 22 -0.543 2.689 -11.610 1.00 0.00 C ATOM 396 CD LYS A 22 0.704 2.486 -12.459 1.00 0.00 C ATOM 397 CE LYS A 22 0.413 2.681 -13.940 1.00 0.00 C ATOM 398 NZ LYS A 22 -0.245 1.488 -14.542 1.00 0.00 N ATOM 0 H LYS A 22 1.284 0.494 -10.158 1.00 0.00 H new ATOM 0 HA LYS A 22 -0.789 2.212 -8.978 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -0.588 0.552 -11.496 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -2.063 1.330 -10.959 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -1.354 3.060 -12.237 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -0.349 3.451 -10.855 1.00 0.00 H new ATOM 0 HD2 LYS A 22 1.477 3.187 -12.144 1.00 0.00 H new ATOM 0 HD3 LYS A 22 1.097 1.483 -12.294 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -0.227 3.553 -14.072 1.00 0.00 H new ATOM 0 HE3 LYS A 22 1.344 2.887 -14.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -0.425 1.663 -15.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 0.376 0.660 -14.440 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -1.146 1.306 -14.056 1.00 0.00 H new ATOM 412 N GLY A 23 -2.476 0.110 -8.594 1.00 0.00 N ATOM 413 CA GLY A 23 -3.118 -1.010 -7.868 1.00 0.00 C ATOM 414 C GLY A 23 -3.163 -0.700 -6.379 1.00 0.00 C ATOM 415 O GLY A 23 -4.087 -1.088 -5.664 1.00 0.00 O ATOM 0 H GLY A 23 -3.103 0.852 -8.905 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.128 -1.170 -8.246 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.564 -1.933 -8.040 1.00 0.00 H new ATOM 419 N TRP A 24 -2.127 0.020 -5.944 1.00 0.00 N ATOM 420 CA TRP A 24 -1.926 0.459 -4.586 1.00 0.00 C ATOM 421 C TRP A 24 -3.072 1.358 -4.097 1.00 0.00 C ATOM 422 O TRP A 24 -3.527 2.236 -4.833 1.00 0.00 O ATOM 423 CB TRP A 24 -0.594 1.217 -4.588 1.00 0.00 C ATOM 424 CG TRP A 24 0.579 0.309 -4.745 1.00 0.00 C ATOM 425 CD1 TRP A 24 1.388 0.151 -5.838 1.00 0.00 C ATOM 426 CD2 TRP A 24 1.046 -0.611 -3.776 1.00 0.00 C ATOM 427 NE1 TRP A 24 2.347 -0.774 -5.576 1.00 0.00 N ATOM 428 CE2 TRP A 24 2.157 -1.269 -4.327 1.00 0.00 C ATOM 429 CE3 TRP A 24 0.638 -0.939 -2.488 1.00 0.00 C ATOM 430 CZ2 TRP A 24 2.861 -2.238 -3.638 1.00 0.00 C ATOM 431 CZ3 TRP A 24 1.337 -1.911 -1.811 1.00 0.00 C ATOM 432 CH2 TRP A 24 2.429 -2.549 -2.385 1.00 0.00 C ATOM 0 H TRP A 24 -1.378 0.320 -6.568 1.00 0.00 H new ATOM 0 HA TRP A 24 -1.908 -0.389 -3.902 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -0.596 1.946 -5.398 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -0.496 1.775 -3.657 1.00 0.00 H new ATOM 0 HD1 TRP A 24 1.279 0.684 -6.771 1.00 0.00 H new ATOM 0 HE1 TRP A 24 3.091 -1.052 -6.216 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -0.206 -0.443 -2.031 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 3.718 -2.728 -4.075 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 1.030 -2.184 -0.812 1.00 0.00 H new ATOM 0 HH2 TRP A 24 2.949 -3.311 -1.823 1.00 0.00 H new ATOM 443 N GLU A 25 -3.536 1.143 -2.853 1.00 0.00 N ATOM 444 CA GLU A 25 -4.626 1.952 -2.294 1.00 0.00 C ATOM 445 C GLU A 25 -4.484 2.068 -0.781 1.00 0.00 C ATOM 446 O GLU A 25 -4.546 1.062 -0.070 1.00 0.00 O ATOM 447 CB GLU A 25 -5.999 1.351 -2.642 1.00 0.00 C ATOM 448 CG GLU A 25 -6.563 1.837 -3.970 1.00 0.00 C ATOM 449 CD GLU A 25 -6.433 0.810 -5.081 1.00 0.00 C ATOM 450 OE1 GLU A 25 -6.876 -0.343 -4.884 1.00 0.00 O ATOM 451 OE2 GLU A 25 -5.891 1.159 -6.151 1.00 0.00 O ATOM 0 H GLU A 25 -3.176 0.424 -2.225 1.00 0.00 H new ATOM 0 HA GLU A 25 -4.561 2.946 -2.737 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -5.913 0.265 -2.670 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -6.704 1.595 -1.847 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -7.615 2.093 -3.840 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -6.047 2.751 -4.265 1.00 0.00 H new ATOM 458 N LYS A 26 -4.281 3.292 -0.288 1.00 0.00 N ATOM 459 CA LYS A 26 -4.119 3.501 1.151 1.00 0.00 C ATOM 460 C LYS A 26 -5.447 3.235 1.874 1.00 0.00 C ATOM 461 O LYS A 26 -6.473 3.838 1.552 1.00 0.00 O ATOM 462 CB LYS A 26 -3.592 4.956 1.466 1.00 0.00 C ATOM 463 CG LYS A 26 -3.648 5.383 2.944 1.00 0.00 C ATOM 464 CD LYS A 26 -3.051 6.770 3.131 1.00 0.00 C ATOM 465 CE LYS A 26 -3.864 7.596 4.129 1.00 0.00 C ATOM 466 NZ LYS A 26 -3.231 8.916 4.403 1.00 0.00 N ATOM 0 H LYS A 26 -4.226 4.139 -0.853 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.372 2.796 1.516 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.559 5.030 1.125 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.173 5.668 0.879 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.682 5.378 3.289 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.104 4.663 3.556 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.023 6.681 3.482 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.017 7.286 2.171 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.870 7.750 3.739 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -3.965 7.041 5.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -3.812 9.445 5.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -2.281 8.770 4.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -3.157 9.456 3.517 1.00 0.00 H new ATOM 480 N ARG A 27 -5.410 2.317 2.847 1.00 0.00 N ATOM 481 CA ARG A 27 -6.592 1.946 3.618 1.00 0.00 C ATOM 482 C ARG A 27 -6.353 2.159 5.108 1.00 0.00 C ATOM 483 O ARG A 27 -5.245 2.480 5.544 1.00 0.00 O ATOM 484 CB ARG A 27 -6.954 0.466 3.355 1.00 0.00 C ATOM 485 CG ARG A 27 -8.440 0.136 3.167 1.00 0.00 C ATOM 486 CD ARG A 27 -9.397 1.258 3.565 1.00 0.00 C ATOM 487 NE ARG A 27 -10.524 1.367 2.638 1.00 0.00 N ATOM 488 CZ ARG A 27 -10.455 1.948 1.436 1.00 0.00 C ATOM 489 NH1 ARG A 27 -9.314 2.482 1.005 1.00 0.00 N ATOM 490 NH2 ARG A 27 -11.533 1.994 0.661 1.00 0.00 N ATOM 0 H ARG A 27 -4.564 1.816 3.117 1.00 0.00 H new ATOM 0 HA ARG A 27 -7.419 2.582 3.303 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -6.419 0.140 2.463 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -6.578 -0.128 4.188 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -8.613 -0.117 2.121 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -8.678 -0.752 3.753 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -9.772 1.076 4.572 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -8.856 2.204 3.592 1.00 0.00 H new ATOM 0 HE ARG A 27 -11.420 0.974 2.928 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -8.482 2.450 1.594 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -9.272 2.923 0.086 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -12.411 1.587 0.984 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -11.483 2.437 -0.257 1.00 0.00 H new ATOM 504 N TRP A 28 -7.411 1.963 5.868 1.00 0.00 N ATOM 505 CA TRP A 28 -7.381 2.112 7.322 1.00 0.00 C ATOM 506 C TRP A 28 -6.936 0.814 8.000 1.00 0.00 C ATOM 507 O TRP A 28 -7.174 -0.281 7.485 1.00 0.00 O ATOM 508 CB TRP A 28 -8.770 2.517 7.834 1.00 0.00 C ATOM 509 CG TRP A 28 -8.798 2.939 9.270 1.00 0.00 C ATOM 510 CD1 TRP A 28 -9.711 2.556 10.199 1.00 0.00 C ATOM 511 CD2 TRP A 28 -7.891 3.827 9.939 1.00 0.00 C ATOM 512 NE1 TRP A 28 -9.433 3.137 11.407 1.00 0.00 N ATOM 513 CE2 TRP A 28 -8.320 3.924 11.276 1.00 0.00 C ATOM 514 CE3 TRP A 28 -6.760 4.545 9.542 1.00 0.00 C ATOM 515 CZ2 TRP A 28 -7.658 4.709 12.216 1.00 0.00 C ATOM 516 CZ3 TRP A 28 -6.104 5.324 10.476 1.00 0.00 C ATOM 517 CH2 TRP A 28 -6.554 5.401 11.800 1.00 0.00 C ATOM 0 H TRP A 28 -8.324 1.694 5.500 1.00 0.00 H new ATOM 0 HA TRP A 28 -6.660 2.891 7.570 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -9.147 3.335 7.220 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -9.453 1.678 7.701 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -10.539 1.888 10.012 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -9.968 3.005 12.265 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.405 4.492 8.523 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -8.004 4.769 13.237 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -5.229 5.883 10.180 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -6.019 6.019 12.506 1.00 0.00 H new ATOM 528 N ASP A 29 -6.297 0.949 9.163 1.00 0.00 N ATOM 529 CA ASP A 29 -5.820 -0.205 9.929 1.00 0.00 C ATOM 530 C ASP A 29 -6.437 -0.222 11.327 1.00 0.00 C ATOM 531 O ASP A 29 -6.799 -1.320 11.797 1.00 0.00 O ATOM 532 CB ASP A 29 -4.288 -0.193 10.034 1.00 0.00 C ATOM 533 CG ASP A 29 -3.717 -1.563 10.342 1.00 0.00 C ATOM 534 OD1 ASP A 29 -3.574 -1.892 11.538 1.00 0.00 O ATOM 535 OD2 ASP A 29 -3.412 -2.307 9.386 1.00 0.00 O ATOM 536 OXT ASP A 29 -6.549 0.862 11.941 1.00 0.00 O ATOM 0 H ASP A 29 -6.097 1.850 9.597 1.00 0.00 H new ATOM 0 HA ASP A 29 -6.128 -1.107 9.400 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -3.866 0.171 9.097 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -3.986 0.507 10.813 1.00 0.00 H new TER 541 ASP A 29