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= 0.533 K(o=1.7,f=-3.1!) USER MOD Set 1.2: A 9 THR OG1 : rot -82:sc= 1.17 USER MOD Single : A 1 ARG N :NH3+ -132:sc= 0.369 (180deg=-0.0354) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -156:sc= -0.0645 (180deg=-0.665) USER MOD Single : A 13 GLN : amide:sc= 0.0757 X(o=0.076,f=-0.13) 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 -2.344 5.118 11.531 1.00 0.00 N ATOM 2 CA ARG A 1 -1.702 5.580 10.268 1.00 0.00 C ATOM 3 C ARG A 1 -2.261 4.830 9.056 1.00 0.00 C ATOM 4 O ARG A 1 -2.809 3.734 9.183 1.00 0.00 O ATOM 5 CB ARG A 1 -0.181 5.350 10.379 1.00 0.00 C ATOM 6 CG ARG A 1 0.687 6.593 10.183 1.00 0.00 C ATOM 7 CD ARG A 1 2.153 6.225 10.020 1.00 0.00 C ATOM 8 NE ARG A 1 2.828 6.063 11.308 1.00 0.00 N ATOM 9 CZ ARG A 1 4.150 6.156 11.479 1.00 0.00 C ATOM 10 NH1 ARG A 1 4.951 6.402 10.444 1.00 0.00 N ATOM 11 NH2 ARG A 1 4.674 6.000 12.690 1.00 0.00 N ATOM 0 H1 ARG A 1 -2.643 5.942 12.090 1.00 0.00 H new ATOM 0 H2 ARG A 1 -3.174 4.533 11.305 1.00 0.00 H new ATOM 0 H3 ARG A 1 -1.664 4.556 12.081 1.00 0.00 H new ATOM 0 HA ARG A 1 -1.914 6.640 10.125 1.00 0.00 H new ATOM 0 HB2 ARG A 1 0.035 4.928 11.361 1.00 0.00 H new ATOM 0 HB3 ARG A 1 0.111 4.604 9.640 1.00 0.00 H new ATOM 0 HG2 ARG A 1 0.348 7.141 9.304 1.00 0.00 H new ATOM 0 HG3 ARG A 1 0.570 7.259 11.038 1.00 0.00 H new ATOM 0 HD2 ARG A 1 2.232 5.299 9.451 1.00 0.00 H new ATOM 0 HD3 ARG A 1 2.658 6.999 9.442 1.00 0.00 H new ATOM 0 HE ARG A 1 2.253 5.867 12.127 1.00 0.00 H new ATOM 0 HH11 ARG A 1 4.557 6.521 9.511 1.00 0.00 H new ATOM 0 HH12 ARG A 1 5.959 6.471 10.584 1.00 0.00 H new ATOM 0 HH21 ARG A 1 4.067 5.810 13.488 1.00 0.00 H new ATOM 0 HH22 ARG A 1 5.683 6.071 12.822 1.00 0.00 H new ATOM 27 N TRP A 2 -2.110 5.436 7.881 1.00 0.00 N ATOM 28 CA TRP A 2 -2.589 4.849 6.633 1.00 0.00 C ATOM 29 C TRP A 2 -1.545 3.911 6.034 1.00 0.00 C ATOM 30 O TRP A 2 -0.342 4.114 6.216 1.00 0.00 O ATOM 31 CB TRP A 2 -2.899 5.956 5.620 1.00 0.00 C ATOM 32 CG TRP A 2 -4.044 6.828 5.993 1.00 0.00 C ATOM 33 CD1 TRP A 2 -3.972 7.973 6.695 1.00 0.00 C ATOM 34 CD2 TRP A 2 -5.417 6.638 5.662 1.00 0.00 C ATOM 35 NE1 TRP A 2 -5.224 8.518 6.854 1.00 0.00 N ATOM 36 CE2 TRP A 2 -6.133 7.711 6.222 1.00 0.00 C ATOM 37 CE3 TRP A 2 -6.107 5.662 4.954 1.00 0.00 C ATOM 38 CZ2 TRP A 2 -7.514 7.831 6.091 1.00 0.00 C ATOM 39 CZ3 TRP A 2 -7.476 5.779 4.820 1.00 0.00 C ATOM 40 CH2 TRP A 2 -8.169 6.857 5.386 1.00 0.00 C ATOM 0 H TRP A 2 -1.655 6.342 7.767 1.00 0.00 H new ATOM 0 HA TRP A 2 -3.492 4.280 6.855 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -2.011 6.576 5.495 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -3.107 5.499 4.653 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -3.059 8.404 7.080 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -5.440 9.378 7.358 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -5.582 4.826 4.516 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -8.048 8.661 6.529 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -8.022 5.027 4.270 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -9.240 6.921 5.264 1.00 0.00 H new ATOM 51 N PHE A 3 -2.006 2.912 5.282 1.00 0.00 N ATOM 52 CA PHE A 3 -1.094 1.984 4.617 1.00 0.00 C ATOM 53 C PHE A 3 -1.489 1.789 3.167 1.00 0.00 C ATOM 54 O PHE A 3 -2.380 2.472 2.671 1.00 0.00 O ATOM 55 CB PHE A 3 -0.936 0.653 5.366 1.00 0.00 C ATOM 56 CG PHE A 3 -2.156 -0.202 5.532 1.00 0.00 C ATOM 57 CD1 PHE A 3 -3.165 0.124 6.420 1.00 0.00 C ATOM 58 CD2 PHE A 3 -2.259 -1.379 4.804 1.00 0.00 C ATOM 59 CE1 PHE A 3 -4.257 -0.710 6.574 1.00 0.00 C ATOM 60 CE2 PHE A 3 -3.343 -2.212 4.949 1.00 0.00 C ATOM 61 CZ PHE A 3 -4.347 -1.880 5.837 1.00 0.00 C ATOM 0 H PHE A 3 -2.996 2.726 5.119 1.00 0.00 H new ATOM 0 HA PHE A 3 -0.104 2.440 4.635 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -0.181 0.063 4.846 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -0.542 0.871 6.359 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -3.100 1.035 6.996 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -1.474 -1.645 4.112 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -5.041 -0.449 7.270 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -3.409 -3.122 4.371 1.00 0.00 H new ATOM 0 HZ PHE A 3 -5.201 -2.531 5.957 1.00 0.00 H new ATOM 71 N TYR A 4 -0.765 0.928 2.465 1.00 0.00 N ATOM 72 CA TYR A 4 -0.974 0.731 1.066 1.00 0.00 C ATOM 73 C TYR A 4 -1.042 -0.736 0.707 1.00 0.00 C ATOM 74 O TYR A 4 -0.185 -1.522 1.104 1.00 0.00 O ATOM 75 CB TYR A 4 0.191 1.392 0.361 1.00 0.00 C ATOM 76 CG TYR A 4 0.600 2.702 0.992 1.00 0.00 C ATOM 77 CD1 TYR A 4 1.335 2.723 2.172 1.00 0.00 C ATOM 78 CD2 TYR A 4 0.236 3.911 0.427 1.00 0.00 C ATOM 79 CE1 TYR A 4 1.694 3.897 2.767 1.00 0.00 C ATOM 80 CE2 TYR A 4 0.597 5.105 1.019 1.00 0.00 C ATOM 81 CZ TYR A 4 1.327 5.094 2.192 1.00 0.00 C ATOM 82 OH TYR A 4 1.688 6.282 2.788 1.00 0.00 O ATOM 0 H TYR A 4 -0.021 0.355 2.863 1.00 0.00 H new ATOM 0 HA TYR A 4 -1.927 1.164 0.764 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.043 0.712 0.365 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -0.074 1.565 -0.682 1.00 0.00 H new ATOM 0 HD1 TYR A 4 1.628 1.789 2.628 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -0.337 3.921 -0.488 1.00 0.00 H new ATOM 0 HE1 TYR A 4 2.263 3.888 3.685 1.00 0.00 H new ATOM 0 HE2 TYR A 4 0.310 6.043 0.567 1.00 0.00 H new ATOM 0 HH TYR A 4 1.351 7.032 2.254 1.00 0.00 H new ATOM 92 N PHE A 5 -2.064 -1.089 -0.055 1.00 0.00 N ATOM 93 CA PHE A 5 -2.253 -2.461 -0.483 1.00 0.00 C ATOM 94 C PHE A 5 -2.229 -2.575 -1.990 1.00 0.00 C ATOM 95 O PHE A 5 -2.997 -1.911 -2.677 1.00 0.00 O ATOM 96 CB PHE A 5 -3.578 -3.004 0.019 1.00 0.00 C ATOM 97 CG PHE A 5 -3.790 -4.449 -0.340 1.00 0.00 C ATOM 98 CD1 PHE A 5 -2.865 -5.420 0.019 1.00 0.00 C ATOM 99 CD2 PHE A 5 -4.909 -4.832 -1.059 1.00 0.00 C ATOM 100 CE1 PHE A 5 -3.062 -6.736 -0.327 1.00 0.00 C ATOM 101 CE2 PHE A 5 -5.106 -6.145 -1.410 1.00 0.00 C ATOM 102 CZ PHE A 5 -4.185 -7.096 -1.042 1.00 0.00 C ATOM 0 H PHE A 5 -2.777 -0.440 -0.390 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.431 -3.041 -0.064 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -3.624 -2.893 1.102 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -4.390 -2.408 -0.397 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -1.983 -5.139 0.575 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -5.637 -4.088 -1.348 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -2.339 -7.486 -0.040 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -5.982 -6.429 -1.974 1.00 0.00 H new ATOM 0 HZ PHE A 5 -4.341 -8.130 -1.314 1.00 0.00 H new ATOM 112 N ASN A 6 -1.382 -3.449 -2.501 1.00 0.00 N ATOM 113 CA ASN A 6 -1.301 -3.653 -3.923 1.00 0.00 C ATOM 114 C ASN A 6 -2.077 -4.909 -4.287 1.00 0.00 C ATOM 115 O ASN A 6 -1.686 -6.017 -3.935 1.00 0.00 O ATOM 116 CB ASN A 6 0.168 -3.753 -4.359 1.00 0.00 C ATOM 117 CG ASN A 6 0.294 -3.917 -5.866 1.00 0.00 C ATOM 118 OD1 ASN A 6 0.880 -4.881 -6.350 1.00 0.00 O ATOM 119 ND2 ASN A 6 -0.264 -2.959 -6.620 1.00 0.00 N ATOM 0 H ASN A 6 -0.745 -4.024 -1.949 1.00 0.00 H new ATOM 0 HA ASN A 6 -1.742 -2.806 -4.449 1.00 0.00 H new ATOM 0 HB2 ASN A 6 0.704 -2.858 -4.044 1.00 0.00 H new ATOM 0 HB3 ASN A 6 0.640 -4.599 -3.859 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -0.211 -3.015 -7.637 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -0.742 -2.175 -6.177 1.00 0.00 H new ATOM 126 N ARG A 7 -3.199 -4.709 -4.962 1.00 0.00 N ATOM 127 CA ARG A 7 -4.081 -5.802 -5.360 1.00 0.00 C ATOM 128 C ARG A 7 -3.475 -6.680 -6.460 1.00 0.00 C ATOM 129 O ARG A 7 -3.877 -7.833 -6.632 1.00 0.00 O ATOM 130 CB ARG A 7 -5.402 -5.222 -5.837 1.00 0.00 C ATOM 131 CG ARG A 7 -5.364 -4.772 -7.276 1.00 0.00 C ATOM 132 CD ARG A 7 -6.763 -4.622 -7.871 1.00 0.00 C ATOM 133 NE ARG A 7 -6.707 -4.249 -9.301 1.00 0.00 N ATOM 134 CZ ARG A 7 -7.760 -3.806 -9.994 1.00 0.00 C ATOM 135 NH1 ARG A 7 -8.949 -3.678 -9.411 1.00 0.00 N ATOM 136 NH2 ARG A 7 -7.622 -3.489 -11.278 1.00 0.00 N ATOM 0 H ARG A 7 -3.526 -3.787 -5.250 1.00 0.00 H new ATOM 0 HA ARG A 7 -4.230 -6.441 -4.490 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -6.185 -5.970 -5.717 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -5.670 -4.376 -5.205 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.838 -3.819 -7.343 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.796 -5.492 -7.865 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -7.309 -5.559 -7.759 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -7.315 -3.863 -7.317 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.814 -4.335 -9.786 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -9.063 -3.919 -8.426 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -9.747 -3.339 -9.949 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -6.714 -3.584 -11.732 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -8.425 -3.151 -11.809 1.00 0.00 H new ATOM 150 N ILE A 8 -2.527 -6.123 -7.211 1.00 0.00 N ATOM 151 CA ILE A 8 -1.886 -6.848 -8.310 1.00 0.00 C ATOM 152 C ILE A 8 -0.942 -7.930 -7.778 1.00 0.00 C ATOM 153 O ILE A 8 -1.008 -9.082 -8.210 1.00 0.00 O ATOM 154 CB ILE A 8 -1.099 -5.881 -9.249 1.00 0.00 C ATOM 155 CG1 ILE A 8 -2.027 -4.853 -9.954 1.00 0.00 C ATOM 156 CG2 ILE A 8 -0.270 -6.659 -10.269 1.00 0.00 C ATOM 157 CD1 ILE A 8 -2.398 -5.195 -11.389 1.00 0.00 C ATOM 0 H ILE A 8 -2.184 -5.171 -7.080 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.680 -7.322 -8.887 1.00 0.00 H new ATOM 0 HB ILE A 8 -0.419 -5.312 -8.616 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.943 -4.755 -9.372 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -1.538 -3.879 -9.944 1.00 0.00 H new ATOM 0 HG21 ILE A 8 0.268 -5.960 -10.910 1.00 0.00 H new ATOM 0 HG22 ILE A 8 0.444 -7.296 -9.747 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -0.929 -7.277 -10.879 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -3.047 -4.418 -11.792 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -1.493 -5.261 -11.993 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -2.920 -6.151 -11.412 1.00 0.00 H new ATOM 169 N THR A 9 -0.071 -7.557 -6.843 1.00 0.00 N ATOM 170 CA THR A 9 0.884 -8.501 -6.256 1.00 0.00 C ATOM 171 C THR A 9 0.398 -9.034 -4.912 1.00 0.00 C ATOM 172 O THR A 9 0.832 -10.089 -4.446 1.00 0.00 O ATOM 173 CB THR A 9 2.245 -7.833 -6.103 1.00 0.00 C ATOM 174 OG1 THR A 9 2.234 -6.863 -5.068 1.00 0.00 O ATOM 175 CG2 THR A 9 2.683 -7.152 -7.374 1.00 0.00 C ATOM 0 H THR A 9 -0.005 -6.608 -6.474 1.00 0.00 H new ATOM 0 HA THR A 9 0.974 -9.352 -6.931 1.00 0.00 H new ATOM 0 HB THR A 9 2.944 -8.632 -5.858 1.00 0.00 H new ATOM 0 HG1 THR A 9 1.869 -6.021 -5.412 1.00 0.00 H new ATOM 0 HG21 THR A 9 3.658 -6.689 -7.221 1.00 0.00 H new ATOM 0 HG22 THR A 9 2.752 -7.887 -8.176 1.00 0.00 H new ATOM 0 HG23 THR A 9 1.956 -6.387 -7.646 1.00 0.00 H new ATOM 183 N GLY A 10 -0.507 -8.285 -4.312 1.00 0.00 N ATOM 184 CA GLY A 10 -1.083 -8.641 -3.031 1.00 0.00 C ATOM 185 C GLY A 10 -0.220 -8.224 -1.842 1.00 0.00 C ATOM 186 O GLY A 10 -0.429 -8.706 -0.728 1.00 0.00 O ATOM 0 H GLY A 10 -0.864 -7.412 -4.700 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.064 -8.175 -2.940 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.238 -9.719 -2.998 1.00 0.00 H new ATOM 190 N LYS A 11 0.757 -7.338 -2.079 1.00 0.00 N ATOM 191 CA LYS A 11 1.653 -6.867 -1.045 1.00 0.00 C ATOM 192 C LYS A 11 1.164 -5.536 -0.465 1.00 0.00 C ATOM 193 O LYS A 11 0.398 -4.819 -1.105 1.00 0.00 O ATOM 194 CB LYS A 11 3.045 -6.736 -1.657 1.00 0.00 C ATOM 195 CG LYS A 11 3.663 -8.063 -2.078 1.00 0.00 C ATOM 196 CD LYS A 11 4.278 -8.812 -0.909 1.00 0.00 C ATOM 197 CE LYS A 11 5.283 -7.956 -0.148 1.00 0.00 C ATOM 198 NZ LYS A 11 4.734 -7.457 1.143 1.00 0.00 N ATOM 0 H LYS A 11 0.938 -6.935 -2.998 1.00 0.00 H new ATOM 0 HA LYS A 11 1.683 -7.574 -0.216 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.988 -6.081 -2.526 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.704 -6.252 -0.936 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.898 -8.685 -2.543 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.428 -7.881 -2.833 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.489 -9.135 -0.230 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.772 -9.712 -1.275 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.183 -8.540 0.044 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.578 -7.109 -0.767 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.241 -6.594 1.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.722 -7.243 1.031 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.854 -8.185 1.876 1.00 0.00 H new ATOM 212 N ARG A 12 1.577 -5.240 0.770 1.00 0.00 N ATOM 213 CA ARG A 12 1.171 -4.058 1.466 1.00 0.00 C ATOM 214 C ARG A 12 2.045 -3.800 2.702 1.00 0.00 C ATOM 215 O ARG A 12 2.482 -4.743 3.364 1.00 0.00 O ATOM 216 CB ARG A 12 -0.272 -4.219 1.899 1.00 0.00 C ATOM 217 CG ARG A 12 -0.585 -5.373 2.852 1.00 0.00 C ATOM 218 CD ARG A 12 -0.095 -6.728 2.351 1.00 0.00 C ATOM 219 NE ARG A 12 1.125 -7.167 3.033 1.00 0.00 N ATOM 220 CZ ARG A 12 1.785 -8.289 2.736 1.00 0.00 C ATOM 221 NH1 ARG A 12 1.356 -9.088 1.762 1.00 0.00 N ATOM 222 NH2 ARG A 12 2.881 -8.611 3.414 1.00 0.00 N ATOM 0 H ARG A 12 2.210 -5.834 1.305 1.00 0.00 H new ATOM 0 HA ARG A 12 1.282 -3.207 0.794 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -0.589 -3.291 2.375 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -0.882 -4.343 1.005 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -0.130 -5.167 3.821 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.662 -5.421 3.010 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -0.878 -7.472 2.498 1.00 0.00 H new ATOM 0 HD3 ARG A 12 0.092 -6.670 1.279 1.00 0.00 H new ATOM 0 HE ARG A 12 1.493 -6.579 3.781 1.00 0.00 H new ATOM 0 HH11 ARG A 12 0.517 -8.845 1.236 1.00 0.00 H new ATOM 0 HH12 ARG A 12 1.866 -9.943 1.542 1.00 0.00 H new ATOM 0 HH21 ARG A 12 3.217 -8.002 4.160 1.00 0.00 H new ATOM 0 HH22 ARG A 12 3.387 -9.468 3.189 1.00 0.00 H new ATOM 236 N GLN A 13 2.272 -2.526 3.029 1.00 0.00 N ATOM 237 CA GLN A 13 3.056 -2.162 4.202 1.00 0.00 C ATOM 238 C GLN A 13 2.648 -0.821 4.755 1.00 0.00 C ATOM 239 O GLN A 13 1.729 -0.165 4.264 1.00 0.00 O ATOM 240 CB GLN A 13 4.557 -2.123 3.940 1.00 0.00 C ATOM 241 CG GLN A 13 5.015 -2.423 2.543 1.00 0.00 C ATOM 242 CD GLN A 13 5.248 -1.180 1.699 1.00 0.00 C ATOM 243 OE1 GLN A 13 6.332 -1.002 1.145 1.00 0.00 O ATOM 244 NE2 GLN A 13 4.245 -0.307 1.587 1.00 0.00 N ATOM 0 H GLN A 13 1.922 -1.731 2.495 1.00 0.00 H new ATOM 0 HA GLN A 13 2.848 -2.951 4.925 1.00 0.00 H new ATOM 0 HB2 GLN A 13 4.922 -1.132 4.210 1.00 0.00 H new ATOM 0 HB3 GLN A 13 5.036 -2.834 4.613 1.00 0.00 H new ATOM 0 HG2 GLN A 13 5.939 -3.000 2.588 1.00 0.00 H new ATOM 0 HG3 GLN A 13 4.271 -3.051 2.053 1.00 0.00 H new ATOM 0 HE21 GLN A 13 3.359 -0.485 2.059 1.00 0.00 H new ATOM 0 HE22 GLN A 13 4.365 0.538 1.029 1.00 0.00 H new ATOM 253 N PHE A 14 3.397 -0.412 5.760 1.00 0.00 N ATOM 254 CA PHE A 14 3.192 0.882 6.401 1.00 0.00 C ATOM 255 C PHE A 14 4.009 1.942 5.683 1.00 0.00 C ATOM 256 O PHE A 14 3.827 3.140 5.909 1.00 0.00 O ATOM 257 CB PHE A 14 3.550 0.853 7.898 1.00 0.00 C ATOM 258 CG PHE A 14 2.460 1.383 8.786 1.00 0.00 C ATOM 259 CD1 PHE A 14 1.230 0.746 8.832 1.00 0.00 C ATOM 260 CD2 PHE A 14 2.659 2.499 9.582 1.00 0.00 C ATOM 261 CE1 PHE A 14 0.225 1.208 9.650 1.00 0.00 C ATOM 262 CE2 PHE A 14 1.655 2.965 10.401 1.00 0.00 C ATOM 263 CZ PHE A 14 0.438 2.318 10.435 1.00 0.00 C ATOM 0 H PHE A 14 4.161 -0.959 6.157 1.00 0.00 H new ATOM 0 HA PHE A 14 2.132 1.124 6.331 1.00 0.00 H new ATOM 0 HB2 PHE A 14 3.778 -0.172 8.189 1.00 0.00 H new ATOM 0 HB3 PHE A 14 4.455 1.439 8.058 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.058 -0.125 8.217 1.00 0.00 H new ATOM 0 HD2 PHE A 14 3.611 3.009 9.560 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -0.728 0.701 9.676 1.00 0.00 H new ATOM 0 HE2 PHE A 14 1.821 3.837 11.016 1.00 0.00 H new ATOM 0 HZ PHE A 14 -0.349 2.683 11.078 1.00 0.00 H new ATOM 273 N GLU A 15 4.893 1.490 4.796 1.00 0.00 N ATOM 274 CA GLU A 15 5.718 2.364 4.024 1.00 0.00 C ATOM 275 C GLU A 15 5.061 2.702 2.724 1.00 0.00 C ATOM 276 O GLU A 15 3.977 2.229 2.395 1.00 0.00 O ATOM 277 CB GLU A 15 7.013 1.655 3.713 1.00 0.00 C ATOM 278 CG GLU A 15 8.242 2.443 4.069 1.00 0.00 C ATOM 279 CD GLU A 15 9.101 2.784 2.866 1.00 0.00 C ATOM 280 OE1 GLU A 15 9.901 1.922 2.444 1.00 0.00 O ATOM 281 OE2 GLU A 15 8.972 3.911 2.345 1.00 0.00 O ATOM 0 H GLU A 15 5.044 0.499 4.605 1.00 0.00 H new ATOM 0 HA GLU A 15 5.887 3.277 4.595 1.00 0.00 H new ATOM 0 HB2 GLU A 15 7.034 0.706 4.250 1.00 0.00 H new ATOM 0 HB3 GLU A 15 7.040 1.420 2.649 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.943 3.365 4.567 1.00 0.00 H new ATOM 0 HG3 GLU A 15 8.837 1.873 4.783 1.00 0.00 H new ATOM 288 N ARG A 16 5.803 3.455 1.969 1.00 0.00 N ATOM 289 CA ARG A 16 5.438 3.836 0.632 1.00 0.00 C ATOM 290 C ARG A 16 5.043 2.563 -0.106 1.00 0.00 C ATOM 291 O ARG A 16 5.513 1.485 0.256 1.00 0.00 O ATOM 292 CB ARG A 16 6.660 4.503 0.014 1.00 0.00 C ATOM 293 CG ARG A 16 6.595 4.650 -1.483 1.00 0.00 C ATOM 294 CD ARG A 16 7.982 4.782 -2.092 1.00 0.00 C ATOM 295 NE ARG A 16 8.520 6.136 -1.949 1.00 0.00 N ATOM 296 CZ ARG A 16 9.390 6.507 -1.003 1.00 0.00 C ATOM 297 NH1 ARG A 16 9.823 5.635 -0.094 1.00 0.00 N ATOM 298 NH2 ARG A 16 9.829 7.762 -0.965 1.00 0.00 N ATOM 0 H ARG A 16 6.702 3.832 2.270 1.00 0.00 H new ATOM 0 HA ARG A 16 4.601 4.532 0.590 1.00 0.00 H new ATOM 0 HB2 ARG A 16 6.785 5.490 0.459 1.00 0.00 H new ATOM 0 HB3 ARG A 16 7.546 3.923 0.272 1.00 0.00 H new ATOM 0 HG2 ARG A 16 6.089 3.786 -1.913 1.00 0.00 H new ATOM 0 HG3 ARG A 16 6.000 5.527 -1.738 1.00 0.00 H new ATOM 0 HD2 ARG A 16 8.657 4.072 -1.613 1.00 0.00 H new ATOM 0 HD3 ARG A 16 7.940 4.519 -3.149 1.00 0.00 H new ATOM 0 HE ARG A 16 8.211 6.844 -2.615 1.00 0.00 H new ATOM 0 HH11 ARG A 16 9.491 4.671 -0.114 1.00 0.00 H new ATOM 0 HH12 ARG A 16 10.486 5.932 0.622 1.00 0.00 H new ATOM 0 HH21 ARG A 16 9.502 8.438 -1.656 1.00 0.00 H new ATOM 0 HH22 ARG A 16 10.492 8.049 -0.245 1.00 0.00 H new ATOM 312 N PRO A 17 4.183 2.642 -1.130 1.00 0.00 N ATOM 313 CA PRO A 17 3.742 1.468 -1.863 1.00 0.00 C ATOM 314 C PRO A 17 4.899 0.526 -2.086 1.00 0.00 C ATOM 315 O PRO A 17 5.992 0.977 -2.433 1.00 0.00 O ATOM 316 CB PRO A 17 3.206 2.035 -3.189 1.00 0.00 C ATOM 317 CG PRO A 17 3.398 3.517 -3.109 1.00 0.00 C ATOM 318 CD PRO A 17 3.582 3.849 -1.662 1.00 0.00 C ATOM 0 HA PRO A 17 2.985 0.889 -1.334 1.00 0.00 H new ATOM 0 HB2 PRO A 17 3.745 1.617 -4.039 1.00 0.00 H new ATOM 0 HB3 PRO A 17 2.154 1.784 -3.324 1.00 0.00 H new ATOM 0 HG2 PRO A 17 4.266 3.827 -3.691 1.00 0.00 H new ATOM 0 HG3 PRO A 17 2.535 4.042 -3.520 1.00 0.00 H new ATOM 0 HD2 PRO A 17 4.227 4.717 -1.525 1.00 0.00 H new ATOM 0 HD3 PRO A 17 2.634 4.077 -1.175 1.00 0.00 H new ATOM 326 N LYS A 18 4.673 -0.771 -1.872 1.00 0.00 N ATOM 327 CA LYS A 18 5.733 -1.780 -2.067 1.00 0.00 C ATOM 328 C LYS A 18 6.068 -1.858 -3.558 1.00 0.00 C ATOM 329 O LYS A 18 5.992 -2.913 -4.193 1.00 0.00 O ATOM 330 CB LYS A 18 5.338 -3.178 -1.527 1.00 0.00 C ATOM 331 CG LYS A 18 6.419 -3.860 -0.698 1.00 0.00 C ATOM 332 CD LYS A 18 7.820 -3.523 -1.192 1.00 0.00 C ATOM 333 CE LYS A 18 8.841 -4.546 -0.717 1.00 0.00 C ATOM 334 NZ LYS A 18 8.800 -5.795 -1.530 1.00 0.00 N ATOM 0 H LYS A 18 3.777 -1.152 -1.567 1.00 0.00 H new ATOM 0 HA LYS A 18 6.607 -1.468 -1.495 1.00 0.00 H new ATOM 0 HB2 LYS A 18 4.439 -3.079 -0.919 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.083 -3.821 -2.369 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.320 -3.557 0.344 1.00 0.00 H new ATOM 0 HG3 LYS A 18 6.273 -4.940 -0.732 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.823 -3.484 -2.281 1.00 0.00 H new ATOM 0 HD3 LYS A 18 8.104 -2.532 -0.836 1.00 0.00 H new ATOM 0 HE2 LYS A 18 9.840 -4.112 -0.769 1.00 0.00 H new ATOM 0 HE3 LYS A 18 8.652 -4.788 0.329 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 9.511 -6.465 -1.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.855 -6.223 -1.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 9.006 -5.569 -2.524 1.00 0.00 H new ATOM 348 N GLY A 19 6.425 -0.698 -4.088 1.00 0.00 N ATOM 349 CA GLY A 19 6.764 -0.544 -5.481 1.00 0.00 C ATOM 350 C GLY A 19 6.382 0.821 -6.080 1.00 0.00 C ATOM 351 O GLY A 19 6.702 1.058 -7.247 1.00 0.00 O ATOM 0 H GLY A 19 6.486 0.167 -3.552 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.837 -0.692 -5.600 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.269 -1.329 -6.052 1.00 0.00 H new ATOM 355 N LEU A 20 5.708 1.740 -5.324 1.00 0.00 N ATOM 356 CA LEU A 20 5.336 3.050 -5.895 1.00 0.00 C ATOM 357 C LEU A 20 4.628 2.873 -7.241 1.00 0.00 C ATOM 358 O LEU A 20 4.998 3.469 -8.255 1.00 0.00 O ATOM 359 CB LEU A 20 6.597 3.911 -6.052 1.00 0.00 C ATOM 360 CG LEU A 20 6.676 5.224 -5.247 1.00 0.00 C ATOM 361 CD1 LEU A 20 8.106 5.746 -5.257 1.00 0.00 C ATOM 362 CD2 LEU A 20 5.734 6.284 -5.815 1.00 0.00 C ATOM 0 H LEU A 20 5.425 1.596 -4.355 1.00 0.00 H new ATOM 0 HA LEU A 20 4.642 3.551 -5.220 1.00 0.00 H new ATOM 0 HB2 LEU A 20 7.457 3.299 -5.779 1.00 0.00 H new ATOM 0 HB3 LEU A 20 6.704 4.159 -7.108 1.00 0.00 H new ATOM 0 HG LEU A 20 6.367 5.013 -4.223 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.159 6.674 -4.687 1.00 0.00 H new ATOM 0 HD12 LEU A 20 8.767 5.006 -4.806 1.00 0.00 H new ATOM 0 HD13 LEU A 20 8.418 5.933 -6.285 1.00 0.00 H new ATOM 0 HD21 LEU A 20 5.815 7.197 -5.224 1.00 0.00 H new ATOM 0 HD22 LEU A 20 6.006 6.496 -6.849 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.708 5.917 -5.777 1.00 0.00 H new ATOM 374 N VAL A 21 3.618 2.022 -7.217 1.00 0.00 N ATOM 375 CA VAL A 21 2.825 1.694 -8.405 1.00 0.00 C ATOM 376 C VAL A 21 1.334 1.915 -8.253 1.00 0.00 C ATOM 377 O VAL A 21 0.834 2.505 -7.290 1.00 0.00 O ATOM 378 CB VAL A 21 3.081 0.245 -8.927 1.00 0.00 C ATOM 379 CG1 VAL A 21 3.130 0.206 -10.453 1.00 0.00 C ATOM 380 CG2 VAL A 21 4.360 -0.270 -8.397 1.00 0.00 C ATOM 0 H VAL A 21 3.318 1.533 -6.374 1.00 0.00 H new ATOM 0 HA VAL A 21 3.183 2.410 -9.145 1.00 0.00 H new ATOM 0 HB VAL A 21 2.255 -0.378 -8.583 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.310 -0.816 -10.785 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.180 0.557 -10.857 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.935 0.849 -10.808 1.00 0.00 H new ATOM 0 HG21 VAL A 21 4.527 -1.281 -8.768 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.175 0.376 -8.723 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.323 -0.285 -7.308 1.00 0.00 H new ATOM 390 N LYS A 22 0.662 1.398 -9.249 1.00 0.00 N ATOM 391 CA LYS A 22 -0.786 1.408 -9.360 1.00 0.00 C ATOM 392 C LYS A 22 -1.301 0.106 -8.747 1.00 0.00 C ATOM 393 O LYS A 22 -0.507 -0.785 -8.433 1.00 0.00 O ATOM 394 CB LYS A 22 -1.224 1.525 -10.824 1.00 0.00 C ATOM 395 CG LYS A 22 -0.863 2.857 -11.466 1.00 0.00 C ATOM 396 CD LYS A 22 0.498 2.801 -12.145 1.00 0.00 C ATOM 397 CE LYS A 22 0.383 2.999 -13.650 1.00 0.00 C ATOM 398 NZ LYS A 22 0.511 4.432 -14.037 1.00 0.00 N ATOM 0 H LYS A 22 1.119 0.940 -10.038 1.00 0.00 H new ATOM 0 HA LYS A 22 -1.198 2.269 -8.834 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -0.765 0.719 -11.397 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -2.303 1.384 -10.884 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -1.624 3.127 -12.198 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -0.859 3.639 -10.706 1.00 0.00 H new ATOM 0 HD2 LYS A 22 1.147 3.570 -11.725 1.00 0.00 H new ATOM 0 HD3 LYS A 22 0.969 1.840 -11.939 1.00 0.00 H new ATOM 0 HE2 LYS A 22 1.156 2.418 -14.152 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -0.578 2.615 -13.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 0.427 4.522 -15.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -0.242 4.984 -13.579 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 1.438 4.792 -13.733 1.00 0.00 H new ATOM 412 N GLY A 23 -2.604 0.005 -8.517 1.00 0.00 N ATOM 413 CA GLY A 23 -3.133 -1.210 -7.861 1.00 0.00 C ATOM 414 C GLY A 23 -3.192 -0.996 -6.356 1.00 0.00 C ATOM 415 O GLY A 23 -4.097 -1.477 -5.673 1.00 0.00 O ATOM 0 H GLY A 23 -3.299 0.711 -8.759 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.127 -1.438 -8.245 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.498 -2.065 -8.092 1.00 0.00 H new ATOM 419 N TRP A 24 -2.199 -0.247 -5.867 1.00 0.00 N ATOM 420 CA TRP A 24 -2.040 0.107 -4.480 1.00 0.00 C ATOM 421 C TRP A 24 -3.262 0.851 -3.940 1.00 0.00 C ATOM 422 O TRP A 24 -3.819 1.714 -4.621 1.00 0.00 O ATOM 423 CB TRP A 24 -0.785 0.977 -4.398 1.00 0.00 C ATOM 424 CG TRP A 24 0.454 0.188 -4.633 1.00 0.00 C ATOM 425 CD1 TRP A 24 1.240 0.184 -5.745 1.00 0.00 C ATOM 426 CD2 TRP A 24 1.010 -0.773 -3.753 1.00 0.00 C ATOM 427 NE1 TRP A 24 2.276 -0.680 -5.580 1.00 0.00 N ATOM 428 CE2 TRP A 24 2.153 -1.296 -4.378 1.00 0.00 C ATOM 429 CE3 TRP A 24 0.658 -1.236 -2.492 1.00 0.00 C ATOM 430 CZ2 TRP A 24 2.942 -2.268 -3.791 1.00 0.00 C ATOM 431 CZ3 TRP A 24 1.442 -2.213 -1.916 1.00 0.00 C ATOM 432 CH2 TRP A 24 2.563 -2.722 -2.566 1.00 0.00 C ATOM 0 H TRP A 24 -1.464 0.137 -6.461 1.00 0.00 H new ATOM 0 HA TRP A 24 -1.942 -0.788 -3.865 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -0.850 1.778 -5.134 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -0.734 1.449 -3.417 1.00 0.00 H new ATOM 0 HD1 TRP A 24 1.066 0.780 -6.629 1.00 0.00 H new ATOM 0 HE1 TRP A 24 3.026 -0.840 -6.253 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -0.206 -0.842 -1.977 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 3.823 -2.651 -4.285 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 1.181 -2.592 -0.939 1.00 0.00 H new ATOM 0 HH2 TRP A 24 3.145 -3.495 -2.087 1.00 0.00 H new ATOM 443 N GLU A 25 -3.676 0.517 -2.712 1.00 0.00 N ATOM 444 CA GLU A 25 -4.832 1.168 -2.100 1.00 0.00 C ATOM 445 C GLU A 25 -4.494 1.674 -0.710 1.00 0.00 C ATOM 446 O GLU A 25 -4.051 0.910 0.149 1.00 0.00 O ATOM 447 CB GLU A 25 -6.035 0.220 -2.021 1.00 0.00 C ATOM 448 CG GLU A 25 -7.369 0.939 -2.138 1.00 0.00 C ATOM 449 CD GLU A 25 -8.397 0.425 -1.148 1.00 0.00 C ATOM 450 OE1 GLU A 25 -8.342 0.836 0.032 1.00 0.00 O ATOM 451 OE2 GLU A 25 -9.255 -0.388 -1.550 1.00 0.00 O ATOM 0 H GLU A 25 -3.231 -0.193 -2.131 1.00 0.00 H new ATOM 0 HA GLU A 25 -5.098 2.013 -2.735 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -5.958 -0.522 -2.816 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -6.002 -0.321 -1.075 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -7.218 2.006 -1.978 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -7.754 0.820 -3.151 1.00 0.00 H new ATOM 458 N LYS A 26 -4.719 2.964 -0.489 1.00 0.00 N ATOM 459 CA LYS A 26 -4.444 3.563 0.812 1.00 0.00 C ATOM 460 C LYS A 26 -5.655 3.348 1.717 1.00 0.00 C ATOM 461 O LYS A 26 -6.740 3.870 1.450 1.00 0.00 O ATOM 462 CB LYS A 26 -4.119 5.094 0.664 1.00 0.00 C ATOM 463 CG LYS A 26 -4.003 5.893 1.977 1.00 0.00 C ATOM 464 CD LYS A 26 -3.415 7.274 1.724 1.00 0.00 C ATOM 465 CE LYS A 26 -1.976 7.185 1.208 1.00 0.00 C ATOM 466 NZ LYS A 26 -1.343 8.528 1.094 1.00 0.00 N ATOM 0 H LYS A 26 -5.088 3.610 -1.187 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.570 3.087 1.256 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.181 5.194 0.117 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.896 5.552 0.051 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.987 5.991 2.436 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.375 5.350 2.683 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -4.031 7.805 0.998 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.437 7.854 2.646 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -1.387 6.562 1.881 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -1.969 6.697 0.234 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -0.370 8.424 0.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -1.890 9.115 0.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -1.326 8.984 2.028 1.00 0.00 H new ATOM 480 N ARG A 27 -5.467 2.557 2.773 1.00 0.00 N ATOM 481 CA ARG A 27 -6.563 2.255 3.700 1.00 0.00 C ATOM 482 C ARG A 27 -6.173 2.552 5.137 1.00 0.00 C ATOM 483 O ARG A 27 -5.021 2.861 5.449 1.00 0.00 O ATOM 484 CB ARG A 27 -6.996 0.768 3.556 1.00 0.00 C ATOM 485 CG ARG A 27 -8.506 0.445 3.557 1.00 0.00 C ATOM 486 CD ARG A 27 -9.060 0.040 4.924 1.00 0.00 C ATOM 487 NE ARG A 27 -8.242 -0.978 5.582 1.00 0.00 N ATOM 488 CZ ARG A 27 -8.602 -1.617 6.699 1.00 0.00 C ATOM 489 NH1 ARG A 27 -9.755 -1.331 7.300 1.00 0.00 N ATOM 490 NH2 ARG A 27 -7.805 -2.544 7.219 1.00 0.00 N ATOM 0 H ARG A 27 -4.577 2.117 3.008 1.00 0.00 H new ATOM 0 HA ARG A 27 -7.405 2.898 3.443 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -6.575 0.387 2.626 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -6.535 0.207 4.369 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -9.053 1.318 3.200 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -8.694 -0.361 2.848 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -9.121 0.921 5.563 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -10.076 -0.337 4.803 1.00 0.00 H new ATOM 0 HE ARG A 27 -7.343 -1.215 5.163 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -10.372 -0.619 6.908 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -10.022 -1.824 8.152 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -6.919 -2.767 6.766 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -8.079 -3.032 8.072 1.00 0.00 H new ATOM 504 N TRP A 28 -7.167 2.455 5.992 1.00 0.00 N ATOM 505 CA TRP A 28 -7.006 2.713 7.420 1.00 0.00 C ATOM 506 C TRP A 28 -6.516 1.472 8.155 1.00 0.00 C ATOM 507 O TRP A 28 -6.854 0.348 7.787 1.00 0.00 O ATOM 508 CB TRP A 28 -8.327 3.186 8.033 1.00 0.00 C ATOM 509 CG TRP A 28 -8.161 3.881 9.347 1.00 0.00 C ATOM 510 CD1 TRP A 28 -8.926 3.700 10.455 1.00 0.00 C ATOM 511 CD2 TRP A 28 -7.179 4.866 9.691 1.00 0.00 C ATOM 512 NE1 TRP A 28 -8.483 4.500 11.473 1.00 0.00 N ATOM 513 CE2 TRP A 28 -7.409 5.229 11.031 1.00 0.00 C ATOM 514 CE3 TRP A 28 -6.126 5.473 9.000 1.00 0.00 C ATOM 515 CZ2 TRP A 28 -6.627 6.171 11.693 1.00 0.00 C ATOM 516 CZ3 TRP A 28 -5.351 6.409 9.658 1.00 0.00 C ATOM 517 CH2 TRP A 28 -5.605 6.749 10.993 1.00 0.00 C ATOM 0 H TRP A 28 -8.116 2.195 5.723 1.00 0.00 H new ATOM 0 HA TRP A 28 -6.257 3.498 7.529 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -8.821 3.861 7.334 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -8.985 2.327 8.166 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -9.764 3.022 10.523 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -8.886 4.546 12.409 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -5.922 5.215 7.971 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -6.821 6.436 12.722 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -4.536 6.886 9.134 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -4.980 7.483 11.479 1.00 0.00 H new ATOM 528 N ASP A 29 -5.731 1.688 9.208 1.00 0.00 N ATOM 529 CA ASP A 29 -5.199 0.583 10.010 1.00 0.00 C ATOM 530 C ASP A 29 -6.163 0.212 11.138 1.00 0.00 C ATOM 531 O ASP A 29 -6.275 -0.993 11.444 1.00 0.00 O ATOM 532 CB ASP A 29 -3.814 0.927 10.592 1.00 0.00 C ATOM 533 CG ASP A 29 -3.848 2.080 11.587 1.00 0.00 C ATOM 534 OD1 ASP A 29 -4.532 3.092 11.315 1.00 0.00 O ATOM 535 OD2 ASP A 29 -3.187 1.969 12.640 1.00 0.00 O ATOM 536 OXT ASP A 29 -6.799 1.128 11.707 1.00 0.00 O ATOM 0 H ASP A 29 -5.448 2.615 9.527 1.00 0.00 H new ATOM 0 HA ASP A 29 -5.088 -0.275 9.347 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -3.405 0.044 11.083 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -3.137 1.180 9.776 1.00 0.00 H new TER 541 ASP A 29