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= 0.599 K(o=2,f=-4!) USER MOD Set 1.2: A 9 THR OG1 : rot -86:sc= 1.35 USER MOD Single : A 1 ARG N :NH3+ 178:sc= 0.122 (180deg=0.121) USER MOD Single : A 4 TYR OH : rot 94:sc= 0.309 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 GLN : amide:sc= -3! C(o=-3!,f=-3.2!) 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 -4.064 3.510 12.282 1.00 0.00 N ATOM 2 CA ARG A 1 -3.092 4.167 11.364 1.00 0.00 C ATOM 3 C ARG A 1 -3.496 3.980 9.902 1.00 0.00 C ATOM 4 O ARG A 1 -4.426 3.239 9.593 1.00 0.00 O ATOM 5 CB ARG A 1 -1.696 3.558 11.609 1.00 0.00 C ATOM 6 CG ARG A 1 -0.646 4.528 12.151 1.00 0.00 C ATOM 7 CD ARG A 1 0.745 3.911 12.112 1.00 0.00 C ATOM 8 NE ARG A 1 1.298 3.716 13.453 1.00 0.00 N ATOM 9 CZ ARG A 1 1.873 4.682 14.176 1.00 0.00 C ATOM 10 NH1 ARG A 1 1.973 5.920 13.696 1.00 0.00 N ATOM 11 NH2 ARG A 1 2.348 4.409 15.386 1.00 0.00 N ATOM 0 H1 ARG A 1 -3.745 3.625 13.265 1.00 0.00 H new ATOM 0 H2 ARG A 1 -5.000 3.949 12.168 1.00 0.00 H new ATOM 0 H3 ARG A 1 -4.126 2.497 12.055 1.00 0.00 H new ATOM 0 HA ARG A 1 -3.079 5.238 11.567 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -1.797 2.729 12.310 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -1.331 3.140 10.671 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -0.656 5.445 11.563 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -0.896 4.804 13.176 1.00 0.00 H new ATOM 0 HD2 ARG A 1 0.702 2.952 11.595 1.00 0.00 H new ATOM 0 HD3 ARG A 1 1.410 4.554 11.536 1.00 0.00 H new ATOM 0 HE ARG A 1 1.241 2.783 13.862 1.00 0.00 H new ATOM 0 HH11 ARG A 1 1.609 6.138 12.769 1.00 0.00 H new ATOM 0 HH12 ARG A 1 2.414 6.650 14.256 1.00 0.00 H new ATOM 0 HH21 ARG A 1 2.274 3.464 15.762 1.00 0.00 H new ATOM 0 HH22 ARG A 1 2.787 5.145 15.939 1.00 0.00 H new ATOM 27 N TRP A 2 -2.782 4.663 9.013 1.00 0.00 N ATOM 28 CA TRP A 2 -3.038 4.594 7.574 1.00 0.00 C ATOM 29 C TRP A 2 -2.060 3.621 6.903 1.00 0.00 C ATOM 30 O TRP A 2 -1.014 3.313 7.470 1.00 0.00 O ATOM 31 CB TRP A 2 -2.901 5.998 6.969 1.00 0.00 C ATOM 32 CG TRP A 2 -4.012 6.917 7.331 1.00 0.00 C ATOM 33 CD1 TRP A 2 -3.951 7.951 8.195 1.00 0.00 C ATOM 34 CD2 TRP A 2 -5.339 6.889 6.827 1.00 0.00 C ATOM 35 NE1 TRP A 2 -5.171 8.581 8.272 1.00 0.00 N ATOM 36 CE2 TRP A 2 -6.044 7.940 7.432 1.00 0.00 C ATOM 37 CE3 TRP A 2 -5.989 6.069 5.921 1.00 0.00 C ATOM 38 CZ2 TRP A 2 -7.385 8.192 7.151 1.00 0.00 C ATOM 39 CZ3 TRP A 2 -7.317 6.312 5.636 1.00 0.00 C ATOM 40 CH2 TRP A 2 -8.005 7.369 6.249 1.00 0.00 C ATOM 0 H TRP A 2 -2.010 5.280 9.267 1.00 0.00 H new ATOM 0 HA TRP A 2 -4.050 4.226 7.404 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -1.958 6.435 7.298 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -2.851 5.913 5.883 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -3.070 8.243 8.747 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -5.389 9.389 8.856 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -5.466 5.253 5.445 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -7.915 9.005 7.626 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -7.834 5.679 4.930 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -9.044 7.537 6.005 1.00 0.00 H new ATOM 51 N PHE A 3 -2.391 3.145 5.695 1.00 0.00 N ATOM 52 CA PHE A 3 -1.506 2.220 4.967 1.00 0.00 C ATOM 53 C PHE A 3 -1.974 1.974 3.565 1.00 0.00 C ATOM 54 O PHE A 3 -3.054 2.387 3.185 1.00 0.00 O ATOM 55 CB PHE A 3 -1.362 0.902 5.657 1.00 0.00 C ATOM 56 CG PHE A 3 -2.436 -0.081 5.296 1.00 0.00 C ATOM 57 CD1 PHE A 3 -3.775 0.203 5.502 1.00 0.00 C ATOM 58 CD2 PHE A 3 -2.093 -1.277 4.698 1.00 0.00 C ATOM 59 CE1 PHE A 3 -4.748 -0.690 5.119 1.00 0.00 C ATOM 60 CE2 PHE A 3 -3.069 -2.182 4.317 1.00 0.00 C ATOM 61 CZ PHE A 3 -4.403 -1.881 4.528 1.00 0.00 C ATOM 0 H PHE A 3 -3.254 3.380 5.204 1.00 0.00 H new ATOM 0 HA PHE A 3 -0.536 2.716 4.943 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -0.391 0.475 5.409 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -1.374 1.062 6.735 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -4.058 1.135 5.968 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -1.052 -1.509 4.526 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -5.789 -0.454 5.284 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -2.790 -3.119 3.857 1.00 0.00 H new ATOM 0 HZ PHE A 3 -5.170 -2.580 4.229 1.00 0.00 H new ATOM 71 N TYR A 4 -1.075 1.380 2.785 1.00 0.00 N ATOM 72 CA TYR A 4 -1.284 1.173 1.391 1.00 0.00 C ATOM 73 C TYR A 4 -1.369 -0.308 1.034 1.00 0.00 C ATOM 74 O TYR A 4 -0.653 -1.136 1.601 1.00 0.00 O ATOM 75 CB TYR A 4 -0.114 1.847 0.667 1.00 0.00 C ATOM 76 CG TYR A 4 0.598 2.986 1.407 1.00 0.00 C ATOM 77 CD1 TYR A 4 0.064 3.623 2.532 1.00 0.00 C ATOM 78 CD2 TYR A 4 1.830 3.418 0.963 1.00 0.00 C ATOM 79 CE1 TYR A 4 0.707 4.616 3.174 1.00 0.00 C ATOM 80 CE2 TYR A 4 2.498 4.436 1.610 1.00 0.00 C ATOM 81 CZ TYR A 4 1.935 5.036 2.720 1.00 0.00 C ATOM 82 OH TYR A 4 2.601 6.049 3.370 1.00 0.00 O ATOM 0 H TYR A 4 -0.178 1.032 3.125 1.00 0.00 H new ATOM 0 HA TYR A 4 -2.238 1.603 1.087 1.00 0.00 H new ATOM 0 HB2 TYR A 4 0.625 1.081 0.432 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -0.482 2.237 -0.282 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -0.901 3.306 2.899 1.00 0.00 H new ATOM 0 HD2 TYR A 4 2.278 2.953 0.097 1.00 0.00 H new ATOM 0 HE1 TYR A 4 0.261 5.080 4.041 1.00 0.00 H new ATOM 0 HE2 TYR A 4 3.461 4.764 1.249 1.00 0.00 H new ATOM 0 HH TYR A 4 3.216 5.666 4.030 1.00 0.00 H new ATOM 92 N PHE A 5 -2.260 -0.630 0.094 1.00 0.00 N ATOM 93 CA PHE A 5 -2.454 -2.008 -0.336 1.00 0.00 C ATOM 94 C PHE A 5 -2.374 -2.160 -1.840 1.00 0.00 C ATOM 95 O PHE A 5 -3.077 -1.475 -2.572 1.00 0.00 O ATOM 96 CB PHE A 5 -3.816 -2.508 0.108 1.00 0.00 C ATOM 97 CG PHE A 5 -4.032 -3.963 -0.204 1.00 0.00 C ATOM 98 CD1 PHE A 5 -3.139 -4.932 0.232 1.00 0.00 C ATOM 99 CD2 PHE A 5 -5.119 -4.359 -0.966 1.00 0.00 C ATOM 100 CE1 PHE A 5 -3.333 -6.257 -0.085 1.00 0.00 C ATOM 101 CE2 PHE A 5 -5.316 -5.682 -1.280 1.00 0.00 C ATOM 102 CZ PHE A 5 -4.423 -6.629 -0.842 1.00 0.00 C ATOM 0 H PHE A 5 -2.856 0.047 -0.381 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.653 -2.589 0.121 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -3.923 -2.351 1.181 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -4.592 -1.917 -0.380 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -2.284 -4.643 0.825 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -5.821 -3.618 -1.318 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -2.633 -7.004 0.259 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -6.171 -5.977 -1.870 1.00 0.00 H new ATOM 0 HZ PHE A 5 -4.575 -7.669 -1.092 1.00 0.00 H new ATOM 112 N ASN A 6 -1.565 -3.104 -2.298 1.00 0.00 N ATOM 113 CA ASN A 6 -1.457 -3.360 -3.712 1.00 0.00 C ATOM 114 C ASN A 6 -2.268 -4.604 -4.046 1.00 0.00 C ATOM 115 O ASN A 6 -1.953 -5.703 -3.597 1.00 0.00 O ATOM 116 CB ASN A 6 0.013 -3.538 -4.119 1.00 0.00 C ATOM 117 CG ASN A 6 0.141 -3.808 -5.611 1.00 0.00 C ATOM 118 OD1 ASN A 6 0.690 -4.824 -6.024 1.00 0.00 O ATOM 119 ND2 ASN A 6 -0.372 -2.880 -6.431 1.00 0.00 N ATOM 0 H ASN A 6 -0.981 -3.698 -1.709 1.00 0.00 H new ATOM 0 HA ASN A 6 -1.850 -2.510 -4.271 1.00 0.00 H new ATOM 0 HB2 ASN A 6 0.576 -2.642 -3.859 1.00 0.00 H new ATOM 0 HB3 ASN A 6 0.451 -4.364 -3.558 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -0.314 -3.004 -7.442 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -0.820 -2.049 -6.044 1.00 0.00 H new ATOM 126 N ARG A 7 -3.335 -4.407 -4.808 1.00 0.00 N ATOM 127 CA ARG A 7 -4.237 -5.494 -5.187 1.00 0.00 C ATOM 128 C ARG A 7 -3.647 -6.409 -6.264 1.00 0.00 C ATOM 129 O ARG A 7 -4.070 -7.558 -6.407 1.00 0.00 O ATOM 130 CB ARG A 7 -5.552 -4.908 -5.676 1.00 0.00 C ATOM 131 CG ARG A 7 -5.515 -4.493 -7.125 1.00 0.00 C ATOM 132 CD ARG A 7 -6.913 -4.328 -7.716 1.00 0.00 C ATOM 133 NE ARG A 7 -6.856 -4.008 -9.158 1.00 0.00 N ATOM 134 CZ ARG A 7 -7.900 -3.564 -9.863 1.00 0.00 C ATOM 135 NH1 ARG A 7 -9.083 -3.384 -9.279 1.00 0.00 N ATOM 136 NH2 ARG A 7 -7.761 -3.298 -11.157 1.00 0.00 N ATOM 0 H ARG A 7 -3.602 -3.496 -5.181 1.00 0.00 H new ATOM 0 HA ARG A 7 -4.396 -6.109 -4.301 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -6.344 -5.643 -5.535 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -5.807 -4.043 -5.063 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.970 -3.553 -7.218 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.965 -5.238 -7.700 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -7.483 -5.245 -7.568 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -7.442 -3.535 -7.187 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.968 -4.134 -9.643 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -9.197 -3.585 -8.286 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -9.875 -3.045 -9.825 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -6.858 -3.433 -11.611 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -8.558 -2.959 -11.696 1.00 0.00 H new ATOM 150 N ILE A 8 -2.689 -5.891 -7.028 1.00 0.00 N ATOM 151 CA ILE A 8 -2.063 -6.662 -8.106 1.00 0.00 C ATOM 152 C ILE A 8 -1.152 -7.755 -7.542 1.00 0.00 C ATOM 153 O ILE A 8 -1.245 -8.915 -7.946 1.00 0.00 O ATOM 154 CB ILE A 8 -1.247 -5.744 -9.071 1.00 0.00 C ATOM 155 CG1 ILE A 8 -2.146 -4.718 -9.816 1.00 0.00 C ATOM 156 CG2 ILE A 8 -0.435 -6.577 -10.061 1.00 0.00 C ATOM 157 CD1 ILE A 8 -2.518 -5.099 -11.241 1.00 0.00 C ATOM 0 H ILE A 8 -2.328 -4.943 -6.923 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.869 -7.128 -8.673 1.00 0.00 H new ATOM 0 HB ILE A 8 -0.556 -5.170 -8.453 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -3.063 -4.579 -9.243 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -1.633 -3.756 -9.836 1.00 0.00 H new ATOM 0 HG21 ILE A 8 0.124 -5.914 -10.722 1.00 0.00 H new ATOM 0 HG22 ILE A 8 0.260 -7.216 -9.515 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -1.108 -7.196 -10.654 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -3.146 -4.320 -11.674 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -1.612 -5.208 -11.837 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -3.064 -6.043 -11.235 1.00 0.00 H new ATOM 169 N THR A 9 -0.276 -7.382 -6.611 1.00 0.00 N ATOM 170 CA THR A 9 0.649 -8.338 -5.996 1.00 0.00 C ATOM 171 C THR A 9 0.154 -8.812 -4.634 1.00 0.00 C ATOM 172 O THR A 9 0.560 -9.864 -4.137 1.00 0.00 O ATOM 173 CB THR A 9 2.034 -7.716 -5.866 1.00 0.00 C ATOM 174 OG1 THR A 9 2.071 -6.738 -4.840 1.00 0.00 O ATOM 175 CG2 THR A 9 2.482 -7.064 -7.149 1.00 0.00 C ATOM 0 H THR A 9 -0.186 -6.427 -6.265 1.00 0.00 H new ATOM 0 HA THR A 9 0.704 -9.211 -6.647 1.00 0.00 H new ATOM 0 HB THR A 9 2.707 -8.537 -5.621 1.00 0.00 H new ATOM 0 HG1 THR A 9 1.791 -5.872 -5.203 1.00 0.00 H new ATOM 0 HG21 THR A 9 3.474 -6.634 -7.011 1.00 0.00 H new ATOM 0 HG22 THR A 9 2.517 -7.810 -7.943 1.00 0.00 H new ATOM 0 HG23 THR A 9 1.779 -6.276 -7.422 1.00 0.00 H new ATOM 183 N GLY A 10 -0.723 -8.017 -4.052 1.00 0.00 N ATOM 184 CA GLY A 10 -1.294 -8.320 -2.755 1.00 0.00 C ATOM 185 C GLY A 10 -0.380 -7.936 -1.594 1.00 0.00 C ATOM 186 O GLY A 10 -0.555 -8.433 -0.483 1.00 0.00 O ATOM 0 H GLY A 10 -1.058 -7.146 -4.464 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.244 -7.795 -2.651 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.512 -9.387 -2.701 1.00 0.00 H new ATOM 190 N LYS A 11 0.595 -7.051 -1.848 1.00 0.00 N ATOM 191 CA LYS A 11 1.523 -6.605 -0.834 1.00 0.00 C ATOM 192 C LYS A 11 1.018 -5.307 -0.205 1.00 0.00 C ATOM 193 O LYS A 11 0.119 -4.661 -0.747 1.00 0.00 O ATOM 194 CB LYS A 11 2.895 -6.454 -1.483 1.00 0.00 C ATOM 195 CG LYS A 11 3.492 -7.769 -1.962 1.00 0.00 C ATOM 196 CD LYS A 11 4.100 -8.582 -0.829 1.00 0.00 C ATOM 197 CE LYS A 11 5.016 -7.743 0.052 1.00 0.00 C ATOM 198 NZ LYS A 11 6.350 -8.378 0.237 1.00 0.00 N ATOM 0 H LYS A 11 0.751 -6.633 -2.765 1.00 0.00 H new ATOM 0 HA LYS A 11 1.606 -7.329 -0.024 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.814 -5.772 -2.329 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.577 -5.994 -0.768 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.717 -8.358 -2.452 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.258 -7.565 -2.710 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.302 -9.007 -0.220 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.663 -9.417 -1.245 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.143 -6.756 -0.394 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.547 -7.595 1.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.941 -7.774 0.843 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 6.232 -9.309 0.686 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.810 -8.496 -0.688 1.00 0.00 H new ATOM 212 N ARG A 12 1.532 -4.969 0.978 1.00 0.00 N ATOM 213 CA ARG A 12 1.062 -3.816 1.702 1.00 0.00 C ATOM 214 C ARG A 12 2.031 -3.364 2.810 1.00 0.00 C ATOM 215 O ARG A 12 2.663 -4.195 3.466 1.00 0.00 O ATOM 216 CB ARG A 12 -0.254 -4.228 2.357 1.00 0.00 C ATOM 217 CG ARG A 12 -0.091 -5.166 3.554 1.00 0.00 C ATOM 218 CD ARG A 12 0.371 -6.570 3.161 1.00 0.00 C ATOM 219 NE ARG A 12 -0.631 -7.309 2.353 1.00 0.00 N ATOM 220 CZ ARG A 12 -0.978 -8.583 2.586 1.00 0.00 C ATOM 221 NH1 ARG A 12 -0.389 -9.285 3.553 1.00 0.00 N ATOM 222 NH2 ARG A 12 -1.913 -9.162 1.841 1.00 0.00 N ATOM 0 H ARG A 12 2.276 -5.487 1.446 1.00 0.00 H new ATOM 0 HA ARG A 12 0.961 -2.981 1.008 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -0.782 -3.331 2.681 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -0.882 -4.715 1.611 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.629 -4.735 4.250 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.041 -5.238 4.083 1.00 0.00 H new ATOM 0 HD2 ARG A 12 1.300 -6.495 2.596 1.00 0.00 H new ATOM 0 HD3 ARG A 12 0.592 -7.139 4.064 1.00 0.00 H new ATOM 0 HE ARG A 12 -1.080 -6.821 1.578 1.00 0.00 H new ATOM 0 HH11 ARG A 12 0.336 -8.854 4.127 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -0.663 -10.253 3.719 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -2.366 -8.637 1.093 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -2.178 -10.131 2.017 1.00 0.00 H new ATOM 236 N GLN A 13 2.107 -2.047 3.046 1.00 0.00 N ATOM 237 CA GLN A 13 2.933 -1.496 4.093 1.00 0.00 C ATOM 238 C GLN A 13 2.605 -0.041 4.372 1.00 0.00 C ATOM 239 O GLN A 13 1.873 0.617 3.628 1.00 0.00 O ATOM 240 CB GLN A 13 4.417 -1.563 3.780 1.00 0.00 C ATOM 241 CG GLN A 13 4.852 -1.513 2.324 1.00 0.00 C ATOM 242 CD GLN A 13 3.821 -0.959 1.348 1.00 0.00 C ATOM 243 OE1 GLN A 13 3.324 -1.688 0.491 1.00 0.00 O ATOM 244 NE2 GLN A 13 3.496 0.317 1.454 1.00 0.00 N ATOM 0 H GLN A 13 1.593 -1.347 2.510 1.00 0.00 H new ATOM 0 HA GLN A 13 2.713 -2.116 4.963 1.00 0.00 H new ATOM 0 HB2 GLN A 13 4.904 -0.738 4.300 1.00 0.00 H new ATOM 0 HB3 GLN A 13 4.806 -2.485 4.211 1.00 0.00 H new ATOM 0 HG2 GLN A 13 5.755 -0.907 2.254 1.00 0.00 H new ATOM 0 HG3 GLN A 13 5.120 -2.521 2.008 1.00 0.00 H new ATOM 0 HE21 GLN A 13 3.927 0.895 2.176 1.00 0.00 H new ATOM 0 HE22 GLN A 13 2.814 0.725 0.814 1.00 0.00 H new ATOM 253 N PHE A 14 3.227 0.457 5.429 1.00 0.00 N ATOM 254 CA PHE A 14 3.112 1.846 5.822 1.00 0.00 C ATOM 255 C PHE A 14 4.119 2.654 5.012 1.00 0.00 C ATOM 256 O PHE A 14 3.943 3.853 4.792 1.00 0.00 O ATOM 257 CB PHE A 14 3.419 1.999 7.323 1.00 0.00 C ATOM 258 CG PHE A 14 3.015 3.325 7.887 1.00 0.00 C ATOM 259 CD1 PHE A 14 1.743 3.809 7.682 1.00 0.00 C ATOM 260 CD2 PHE A 14 3.909 4.084 8.618 1.00 0.00 C ATOM 261 CE1 PHE A 14 1.360 5.028 8.193 1.00 0.00 C ATOM 262 CE2 PHE A 14 3.536 5.305 9.135 1.00 0.00 C ATOM 263 CZ PHE A 14 2.259 5.778 8.921 1.00 0.00 C ATOM 0 H PHE A 14 3.828 -0.097 6.039 1.00 0.00 H new ATOM 0 HA PHE A 14 2.099 2.202 5.636 1.00 0.00 H new ATOM 0 HB2 PHE A 14 2.907 1.209 7.872 1.00 0.00 H new ATOM 0 HB3 PHE A 14 4.488 1.856 7.483 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.036 3.224 7.112 1.00 0.00 H new ATOM 0 HD2 PHE A 14 4.910 3.716 8.786 1.00 0.00 H new ATOM 0 HE1 PHE A 14 0.359 5.396 8.024 1.00 0.00 H new ATOM 0 HE2 PHE A 14 4.242 5.890 9.706 1.00 0.00 H new ATOM 0 HZ PHE A 14 1.963 6.736 9.323 1.00 0.00 H new ATOM 273 N GLU A 15 5.174 1.965 4.557 1.00 0.00 N ATOM 274 CA GLU A 15 6.213 2.561 3.760 1.00 0.00 C ATOM 275 C GLU A 15 5.731 2.865 2.376 1.00 0.00 C ATOM 276 O GLU A 15 4.572 2.663 2.022 1.00 0.00 O ATOM 277 CB GLU A 15 7.362 1.575 3.645 1.00 0.00 C ATOM 278 CG GLU A 15 8.727 2.182 3.873 1.00 0.00 C ATOM 279 CD GLU A 15 9.634 2.080 2.659 1.00 0.00 C ATOM 280 OE1 GLU A 15 10.056 0.952 2.325 1.00 0.00 O ATOM 281 OE2 GLU A 15 9.922 3.128 2.044 1.00 0.00 O ATOM 0 H GLU A 15 5.316 0.972 4.742 1.00 0.00 H new ATOM 0 HA GLU A 15 6.523 3.489 4.241 1.00 0.00 H new ATOM 0 HB2 GLU A 15 7.209 0.772 4.366 1.00 0.00 H new ATOM 0 HB3 GLU A 15 7.339 1.123 2.654 1.00 0.00 H new ATOM 0 HG2 GLU A 15 8.611 3.231 4.145 1.00 0.00 H new ATOM 0 HG3 GLU A 15 9.203 1.684 4.718 1.00 0.00 H new ATOM 288 N ARG A 16 6.686 3.282 1.597 1.00 0.00 N ATOM 289 CA ARG A 16 6.498 3.559 0.202 1.00 0.00 C ATOM 290 C ARG A 16 5.863 2.328 -0.434 1.00 0.00 C ATOM 291 O ARG A 16 6.019 1.217 0.084 1.00 0.00 O ATOM 292 CB ARG A 16 7.877 3.857 -0.378 1.00 0.00 C ATOM 293 CG ARG A 16 7.930 3.867 -1.884 1.00 0.00 C ATOM 294 CD ARG A 16 9.360 3.923 -2.398 1.00 0.00 C ATOM 295 NE ARG A 16 10.177 2.822 -1.884 1.00 0.00 N ATOM 296 CZ ARG A 16 11.497 2.894 -1.693 1.00 0.00 C ATOM 297 NH1 ARG A 16 12.166 4.007 -1.989 1.00 0.00 N ATOM 298 NH2 ARG A 16 12.154 1.846 -1.208 1.00 0.00 N ATOM 0 H ARG A 16 7.640 3.443 1.921 1.00 0.00 H new ATOM 0 HA ARG A 16 5.844 4.411 0.017 1.00 0.00 H new ATOM 0 HB2 ARG A 16 8.211 4.826 -0.008 1.00 0.00 H new ATOM 0 HB3 ARG A 16 8.582 3.114 -0.007 1.00 0.00 H new ATOM 0 HG2 ARG A 16 7.439 2.974 -2.271 1.00 0.00 H new ATOM 0 HG3 ARG A 16 7.374 4.725 -2.262 1.00 0.00 H new ATOM 0 HD2 ARG A 16 9.354 3.891 -3.488 1.00 0.00 H new ATOM 0 HD3 ARG A 16 9.811 4.873 -2.110 1.00 0.00 H new ATOM 0 HE ARG A 16 9.709 1.945 -1.658 1.00 0.00 H new ATOM 0 HH11 ARG A 16 11.670 4.815 -2.365 1.00 0.00 H new ATOM 0 HH12 ARG A 16 13.174 4.051 -1.839 1.00 0.00 H new ATOM 0 HH21 ARG A 16 11.650 0.988 -0.982 1.00 0.00 H new ATOM 0 HH22 ARG A 16 13.162 1.899 -1.062 1.00 0.00 H new ATOM 312 N PRO A 17 5.143 2.477 -1.552 1.00 0.00 N ATOM 313 CA PRO A 17 4.508 1.346 -2.208 1.00 0.00 C ATOM 314 C PRO A 17 5.507 0.234 -2.414 1.00 0.00 C ATOM 315 O PRO A 17 6.647 0.493 -2.804 1.00 0.00 O ATOM 316 CB PRO A 17 4.027 1.914 -3.550 1.00 0.00 C ATOM 317 CG PRO A 17 4.702 3.238 -3.673 1.00 0.00 C ATOM 318 CD PRO A 17 4.904 3.721 -2.277 1.00 0.00 C ATOM 0 HA PRO A 17 3.691 0.918 -1.626 1.00 0.00 H new ATOM 0 HB2 PRO A 17 4.296 1.256 -4.376 1.00 0.00 H new ATOM 0 HB3 PRO A 17 2.942 2.021 -3.567 1.00 0.00 H new ATOM 0 HG2 PRO A 17 5.654 3.145 -4.196 1.00 0.00 H new ATOM 0 HG3 PRO A 17 4.091 3.937 -4.244 1.00 0.00 H new ATOM 0 HD2 PRO A 17 5.749 4.405 -2.201 1.00 0.00 H new ATOM 0 HD3 PRO A 17 4.030 4.251 -1.899 1.00 0.00 H new ATOM 326 N LYS A 18 5.084 -0.997 -2.153 1.00 0.00 N ATOM 327 CA LYS A 18 5.963 -2.167 -2.334 1.00 0.00 C ATOM 328 C LYS A 18 6.192 -2.378 -3.831 1.00 0.00 C ATOM 329 O LYS A 18 5.921 -3.442 -4.391 1.00 0.00 O ATOM 330 CB LYS A 18 5.388 -3.453 -1.689 1.00 0.00 C ATOM 331 CG LYS A 18 6.382 -4.245 -0.844 1.00 0.00 C ATOM 332 CD LYS A 18 7.783 -4.251 -1.444 1.00 0.00 C ATOM 333 CE LYS A 18 7.984 -5.434 -2.379 1.00 0.00 C ATOM 334 NZ LYS A 18 9.356 -5.460 -2.958 1.00 0.00 N ATOM 0 H LYS A 18 4.147 -1.220 -1.818 1.00 0.00 H new ATOM 0 HA LYS A 18 6.906 -1.966 -1.826 1.00 0.00 H new ATOM 0 HB2 LYS A 18 4.538 -3.180 -1.064 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.008 -4.100 -2.479 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.421 -3.820 0.159 1.00 0.00 H new ATOM 0 HG3 LYS A 18 6.030 -5.271 -0.741 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.950 -3.322 -1.989 1.00 0.00 H new ATOM 0 HD3 LYS A 18 8.522 -4.288 -0.644 1.00 0.00 H new ATOM 0 HE2 LYS A 18 7.802 -6.361 -1.835 1.00 0.00 H new ATOM 0 HE3 LYS A 18 7.251 -5.388 -3.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 9.451 -6.281 -3.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 9.521 -4.587 -3.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 10.055 -5.530 -2.191 1.00 0.00 H new ATOM 348 N GLY A 19 6.689 -1.319 -4.454 1.00 0.00 N ATOM 349 CA GLY A 19 6.964 -1.309 -5.872 1.00 0.00 C ATOM 350 C GLY A 19 6.704 0.040 -6.558 1.00 0.00 C ATOM 351 O GLY A 19 6.970 0.152 -7.756 1.00 0.00 O ATOM 0 H GLY A 19 6.912 -0.442 -3.983 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.006 -1.589 -6.030 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.353 -2.072 -6.354 1.00 0.00 H new ATOM 355 N LEU A 20 6.191 1.077 -5.838 1.00 0.00 N ATOM 356 CA LEU A 20 5.930 2.381 -6.482 1.00 0.00 C ATOM 357 C LEU A 20 5.103 2.175 -7.752 1.00 0.00 C ATOM 358 O LEU A 20 5.524 2.505 -8.863 1.00 0.00 O ATOM 359 CB LEU A 20 7.270 3.055 -6.799 1.00 0.00 C ATOM 360 CG LEU A 20 7.626 4.353 -6.041 1.00 0.00 C ATOM 361 CD1 LEU A 20 9.118 4.628 -6.164 1.00 0.00 C ATOM 362 CD2 LEU A 20 6.832 5.543 -6.576 1.00 0.00 C ATOM 0 H LEU A 20 5.959 1.033 -4.846 1.00 0.00 H new ATOM 0 HA LEU A 20 5.361 3.025 -5.811 1.00 0.00 H new ATOM 0 HB2 LEU A 20 8.062 2.330 -6.610 1.00 0.00 H new ATOM 0 HB3 LEU A 20 7.289 3.276 -7.866 1.00 0.00 H new ATOM 0 HG LEU A 20 7.364 4.217 -4.992 1.00 0.00 H new ATOM 0 HD11 LEU A 20 9.364 5.544 -5.628 1.00 0.00 H new ATOM 0 HD12 LEU A 20 9.678 3.796 -5.737 1.00 0.00 H new ATOM 0 HD13 LEU A 20 9.382 4.741 -7.216 1.00 0.00 H new ATOM 0 HD21 LEU A 20 7.105 6.441 -6.022 1.00 0.00 H new ATOM 0 HD22 LEU A 20 7.058 5.686 -7.633 1.00 0.00 H new ATOM 0 HD23 LEU A 20 5.766 5.353 -6.455 1.00 0.00 H new ATOM 374 N VAL A 21 3.938 1.574 -7.556 1.00 0.00 N ATOM 375 CA VAL A 21 3.026 1.239 -8.649 1.00 0.00 C ATOM 376 C VAL A 21 1.588 1.660 -8.442 1.00 0.00 C ATOM 377 O VAL A 21 1.225 2.401 -7.523 1.00 0.00 O ATOM 378 CB VAL A 21 3.070 -0.282 -8.999 1.00 0.00 C ATOM 379 CG1 VAL A 21 3.003 -0.516 -10.507 1.00 0.00 C ATOM 380 CG2 VAL A 21 4.317 -0.878 -8.477 1.00 0.00 C ATOM 0 H VAL A 21 3.595 1.303 -6.634 1.00 0.00 H new ATOM 0 HA VAL A 21 3.404 1.829 -9.484 1.00 0.00 H new ATOM 0 HB VAL A 21 2.201 -0.752 -8.538 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.036 -1.586 -10.711 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.075 -0.101 -10.899 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.850 -0.028 -10.989 1.00 0.00 H new ATOM 0 HG21 VAL A 21 4.344 -1.939 -8.723 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.175 -0.379 -8.927 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.353 -0.756 -7.394 1.00 0.00 H new ATOM 390 N LYS A 22 0.799 1.128 -9.340 1.00 0.00 N ATOM 391 CA LYS A 22 -0.644 1.295 -9.378 1.00 0.00 C ATOM 392 C LYS A 22 -1.252 0.070 -8.697 1.00 0.00 C ATOM 393 O LYS A 22 -0.515 -0.825 -8.275 1.00 0.00 O ATOM 394 CB LYS A 22 -1.150 1.420 -10.820 1.00 0.00 C ATOM 395 CG LYS A 22 -0.976 2.811 -11.415 1.00 0.00 C ATOM 396 CD LYS A 22 -1.723 3.868 -10.612 1.00 0.00 C ATOM 397 CE LYS A 22 -3.232 3.686 -10.700 1.00 0.00 C ATOM 398 NZ LYS A 22 -3.794 4.274 -11.949 1.00 0.00 N ATOM 0 H LYS A 22 1.151 0.543 -10.097 1.00 0.00 H new ATOM 0 HA LYS A 22 -0.935 2.211 -8.864 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -0.621 0.699 -11.444 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -2.206 1.152 -10.849 1.00 0.00 H new ATOM 0 HG2 LYS A 22 0.084 3.062 -11.448 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -1.337 2.814 -12.444 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -1.412 3.819 -9.569 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -1.455 4.859 -10.978 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.472 2.623 -10.660 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -3.704 4.152 -9.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -4.824 4.128 -11.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -3.588 5.293 -11.976 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -3.363 3.812 -12.775 1.00 0.00 H new ATOM 412 N GLY A 23 -2.569 0.036 -8.525 1.00 0.00 N ATOM 413 CA GLY A 23 -3.166 -1.111 -7.803 1.00 0.00 C ATOM 414 C GLY A 23 -3.214 -0.813 -6.312 1.00 0.00 C ATOM 415 O GLY A 23 -4.128 -1.231 -5.600 1.00 0.00 O ATOM 0 H GLY A 23 -3.226 0.744 -8.852 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.171 -1.304 -8.177 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.580 -2.012 -7.984 1.00 0.00 H new ATOM 419 N TRP A 24 -2.200 -0.067 -5.869 1.00 0.00 N ATOM 420 CA TRP A 24 -2.019 0.366 -4.508 1.00 0.00 C ATOM 421 C TRP A 24 -3.207 1.209 -4.026 1.00 0.00 C ATOM 422 O TRP A 24 -3.677 2.086 -4.754 1.00 0.00 O ATOM 423 CB TRP A 24 -0.722 1.180 -4.496 1.00 0.00 C ATOM 424 CG TRP A 24 0.489 0.323 -4.657 1.00 0.00 C ATOM 425 CD1 TRP A 24 1.313 0.218 -5.745 1.00 0.00 C ATOM 426 CD2 TRP A 24 0.984 -0.596 -3.701 1.00 0.00 C ATOM 427 NE1 TRP A 24 2.305 -0.673 -5.492 1.00 0.00 N ATOM 428 CE2 TRP A 24 2.126 -1.199 -4.254 1.00 0.00 C ATOM 429 CE3 TRP A 24 0.578 -0.964 -2.423 1.00 0.00 C ATOM 430 CZ2 TRP A 24 2.861 -2.153 -3.575 1.00 0.00 C ATOM 431 CZ3 TRP A 24 1.308 -1.920 -1.757 1.00 0.00 C ATOM 432 CH2 TRP A 24 2.430 -2.504 -2.332 1.00 0.00 C ATOM 0 H TRP A 24 -1.457 0.259 -6.487 1.00 0.00 H new ATOM 0 HA TRP A 24 -1.961 -0.484 -3.829 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -0.751 1.917 -5.298 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -0.651 1.732 -3.559 1.00 0.00 H new ATOM 0 HD1 TRP A 24 1.192 0.764 -6.669 1.00 0.00 H new ATOM 0 HE1 TRP A 24 3.064 -0.910 -6.131 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -0.289 -0.510 -1.965 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 3.741 -2.601 -4.012 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 1.003 -2.223 -0.766 1.00 0.00 H new ATOM 0 HH2 TRP A 24 2.974 -3.255 -1.779 1.00 0.00 H new ATOM 443 N GLU A 25 -3.696 0.947 -2.802 1.00 0.00 N ATOM 444 CA GLU A 25 -4.831 1.703 -2.268 1.00 0.00 C ATOM 445 C GLU A 25 -4.739 1.829 -0.753 1.00 0.00 C ATOM 446 O GLU A 25 -4.784 0.827 -0.035 1.00 0.00 O ATOM 447 CB GLU A 25 -6.168 1.048 -2.657 1.00 0.00 C ATOM 448 CG GLU A 25 -6.740 1.555 -3.974 1.00 0.00 C ATOM 449 CD GLU A 25 -6.548 0.577 -5.120 1.00 0.00 C ATOM 450 OE1 GLU A 25 -6.975 -0.591 -4.986 1.00 0.00 O ATOM 451 OE2 GLU A 25 -5.973 0.979 -6.153 1.00 0.00 O ATOM 0 H GLU A 25 -3.328 0.230 -2.177 1.00 0.00 H new ATOM 0 HA GLU A 25 -4.792 2.700 -2.706 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -6.028 -0.031 -2.724 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -6.894 1.226 -1.864 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -7.804 1.755 -3.849 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -6.266 2.503 -4.229 1.00 0.00 H new ATOM 458 N LYS A 26 -4.616 3.065 -0.269 1.00 0.00 N ATOM 459 CA LYS A 26 -4.524 3.309 1.170 1.00 0.00 C ATOM 460 C LYS A 26 -5.937 3.319 1.771 1.00 0.00 C ATOM 461 O LYS A 26 -6.828 3.984 1.238 1.00 0.00 O ATOM 462 CB LYS A 26 -3.767 4.669 1.462 1.00 0.00 C ATOM 463 CG LYS A 26 -3.882 5.202 2.893 1.00 0.00 C ATOM 464 CD LYS A 26 -3.072 6.477 3.068 1.00 0.00 C ATOM 465 CE LYS A 26 -3.964 7.719 3.000 1.00 0.00 C ATOM 466 NZ LYS A 26 -3.186 8.971 3.217 1.00 0.00 N ATOM 0 H LYS A 26 -4.578 3.905 -0.846 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.947 2.511 1.637 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.711 4.532 1.229 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.148 5.429 0.780 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.928 5.397 3.129 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.532 4.446 3.596 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.553 6.452 4.026 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.307 6.533 2.293 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.456 7.761 2.028 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.749 7.644 3.752 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -3.825 9.790 3.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -2.737 8.943 4.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -2.453 9.055 2.484 1.00 0.00 H new ATOM 480 N ARG A 27 -6.158 2.556 2.861 1.00 0.00 N ATOM 481 CA ARG A 27 -7.496 2.492 3.459 1.00 0.00 C ATOM 482 C ARG A 27 -7.525 2.742 4.955 1.00 0.00 C ATOM 483 O ARG A 27 -8.213 3.644 5.428 1.00 0.00 O ATOM 484 CB ARG A 27 -8.213 1.156 3.057 1.00 0.00 C ATOM 485 CG ARG A 27 -9.703 1.315 2.897 1.00 0.00 C ATOM 486 CD ARG A 27 -10.398 -0.007 2.587 1.00 0.00 C ATOM 487 NE ARG A 27 -10.060 -1.063 3.547 1.00 0.00 N ATOM 488 CZ ARG A 27 -10.487 -2.325 3.448 1.00 0.00 C ATOM 489 NH1 ARG A 27 -11.267 -2.697 2.436 1.00 0.00 N ATOM 490 NH2 ARG A 27 -10.132 -3.218 4.365 1.00 0.00 N ATOM 0 H ARG A 27 -5.448 1.993 3.329 1.00 0.00 H new ATOM 0 HA ARG A 27 -8.061 3.326 3.041 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -7.789 0.789 2.122 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -8.013 0.400 3.816 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -10.121 1.737 3.811 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -9.906 2.026 2.096 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -11.477 0.146 2.586 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -10.122 -0.332 1.584 1.00 0.00 H new ATOM 0 HE ARG A 27 -9.463 -0.819 4.338 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -11.543 -2.017 1.728 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -11.588 -3.663 2.368 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -9.534 -2.940 5.143 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -10.457 -4.182 4.291 1.00 0.00 H new ATOM 504 N TRP A 28 -6.801 1.932 5.663 1.00 0.00 N ATOM 505 CA TRP A 28 -6.712 1.984 7.122 1.00 0.00 C ATOM 506 C TRP A 28 -6.038 0.731 7.707 1.00 0.00 C ATOM 507 O TRP A 28 -6.412 -0.396 7.376 1.00 0.00 O ATOM 508 CB TRP A 28 -8.115 2.059 7.678 1.00 0.00 C ATOM 509 CG TRP A 28 -8.208 2.490 9.106 1.00 0.00 C ATOM 510 CD1 TRP A 28 -8.892 1.850 10.086 1.00 0.00 C ATOM 511 CD2 TRP A 28 -7.629 3.657 9.714 1.00 0.00 C ATOM 512 NE1 TRP A 28 -8.773 2.524 11.270 1.00 0.00 N ATOM 513 CE2 TRP A 28 -8.002 3.639 11.072 1.00 0.00 C ATOM 514 CE3 TRP A 28 -6.829 4.710 9.251 1.00 0.00 C ATOM 515 CZ2 TRP A 28 -7.607 4.630 11.968 1.00 0.00 C ATOM 516 CZ3 TRP A 28 -6.438 5.691 10.143 1.00 0.00 C ATOM 517 CH2 TRP A 28 -6.827 5.645 11.487 1.00 0.00 C ATOM 0 H TRP A 28 -6.235 1.191 5.249 1.00 0.00 H new ATOM 0 HA TRP A 28 -6.113 2.854 7.393 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -8.695 2.751 7.067 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -8.581 1.079 7.579 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -9.452 0.937 9.951 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -9.191 2.242 12.157 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.523 4.754 8.216 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -7.906 4.598 13.005 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -5.821 6.507 9.797 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -6.504 6.427 12.158 1.00 0.00 H new ATOM 528 N ASP A 29 -5.080 0.940 8.611 1.00 0.00 N ATOM 529 CA ASP A 29 -4.374 -0.156 9.286 1.00 0.00 C ATOM 530 C ASP A 29 -3.440 0.388 10.366 1.00 0.00 C ATOM 531 O ASP A 29 -3.764 0.228 11.561 1.00 0.00 O ATOM 532 CB ASP A 29 -3.575 -1.010 8.293 1.00 0.00 C ATOM 533 CG ASP A 29 -3.045 -2.285 8.920 1.00 0.00 C ATOM 534 OD1 ASP A 29 -3.765 -3.305 8.890 1.00 0.00 O ATOM 535 OD2 ASP A 29 -1.910 -2.263 9.441 1.00 0.00 O ATOM 536 OXT ASP A 29 -2.394 0.973 10.009 1.00 0.00 O ATOM 0 H ASP A 29 -4.771 1.869 8.897 1.00 0.00 H new ATOM 0 HA ASP A 29 -5.130 -0.790 9.750 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -4.209 -1.263 7.444 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -2.741 -0.426 7.905 1.00 0.00 H new TER 541 ASP A 29