USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 175 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ARG N :NH3+ 155:sc= -0.0383 (180deg=-0.906) USER MOD Single : A 2 GLN : amide:sc= -0.257 X(o=-0.26,f=-0.029) USER MOD Single : A 4 LYS NZ :NH3+ 164:sc= 0 (180deg=-0.21) USER MOD Single : A 8 GLN : amide:sc= -3.7! C(o=-3.7!,f=-2.2!) USER MOD Single : A 9 ASN : amide:sc= -0.9 X(o=-0.9,f=-1.2) USER MOD Single : A 12 MET CE :methyl 142:sc= -0.0249 (180deg=-0.902) USER MOD Single : A 13 LYS NZ :NH3+ 155:sc= -2.28 (180deg=-3.49!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 4.448 15.758 -3.118 1.00 0.00 N ATOM 2 CA ARG A 1 3.813 14.843 -4.109 1.00 0.00 C ATOM 3 C ARG A 1 3.207 13.633 -3.408 1.00 0.00 C ATOM 4 O ARG A 1 2.987 13.637 -2.212 1.00 0.00 O ATOM 5 CB ARG A 1 4.939 14.420 -5.053 1.00 0.00 C ATOM 6 CG ARG A 1 6.054 13.763 -4.250 1.00 0.00 C ATOM 7 CD ARG A 1 7.013 13.056 -5.204 1.00 0.00 C ATOM 8 NE ARG A 1 7.752 14.151 -5.893 1.00 0.00 N ATOM 9 CZ ARG A 1 8.573 13.869 -6.868 1.00 0.00 C ATOM 10 NH1 ARG A 1 8.194 13.074 -7.831 1.00 0.00 N ATOM 11 NH2 ARG A 1 9.772 14.383 -6.880 1.00 0.00 N ATOM 0 H1 ARG A 1 5.190 16.316 -3.587 1.00 0.00 H new ATOM 0 H2 ARG A 1 3.728 16.398 -2.726 1.00 0.00 H new ATOM 0 H3 ARG A 1 4.870 15.199 -2.349 1.00 0.00 H new ATOM 0 HA ARG A 1 3.000 15.329 -4.648 1.00 0.00 H new ATOM 0 HB2 ARG A 1 4.558 13.726 -5.802 1.00 0.00 H new ATOM 0 HB3 ARG A 1 5.324 15.288 -5.589 1.00 0.00 H new ATOM 0 HG2 ARG A 1 6.589 14.513 -3.668 1.00 0.00 H new ATOM 0 HG3 ARG A 1 5.635 13.049 -3.541 1.00 0.00 H new ATOM 0 HD2 ARG A 1 7.695 12.400 -4.663 1.00 0.00 H new ATOM 0 HD3 ARG A 1 6.472 12.435 -5.918 1.00 0.00 H new ATOM 0 HE ARG A 1 7.617 15.120 -5.603 1.00 0.00 H new ATOM 0 HH11 ARG A 1 7.256 12.673 -7.822 1.00 0.00 H new ATOM 0 HH12 ARG A 1 8.836 12.854 -8.593 1.00 0.00 H new ATOM 0 HH21 ARG A 1 10.068 15.005 -6.128 1.00 0.00 H new ATOM 0 HH22 ARG A 1 10.414 14.163 -7.642 1.00 0.00 H new ATOM 27 N GLN A 2 2.898 12.612 -4.155 1.00 0.00 N ATOM 28 CA GLN A 2 2.262 11.417 -3.559 1.00 0.00 C ATOM 29 C GLN A 2 3.033 10.148 -3.907 1.00 0.00 C ATOM 30 O GLN A 2 4.222 10.165 -4.155 1.00 0.00 O ATOM 31 CB GLN A 2 0.884 11.400 -4.210 1.00 0.00 C ATOM 32 CG GLN A 2 0.162 12.708 -3.898 1.00 0.00 C ATOM 33 CD GLN A 2 -0.339 12.670 -2.459 1.00 0.00 C ATOM 34 OE1 GLN A 2 -0.043 13.546 -1.672 1.00 0.00 O ATOM 35 NE2 GLN A 2 -1.092 11.677 -2.085 1.00 0.00 N ATOM 0 H GLN A 2 3.062 12.558 -5.160 1.00 0.00 H new ATOM 0 HA GLN A 2 2.230 11.453 -2.470 1.00 0.00 H new ATOM 0 HB2 GLN A 2 0.980 11.273 -5.288 1.00 0.00 H new ATOM 0 HB3 GLN A 2 0.305 10.554 -3.840 1.00 0.00 H new ATOM 0 HG2 GLN A 2 0.836 13.553 -4.039 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -0.674 12.849 -4.584 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -1.337 10.944 -2.751 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -1.437 11.632 -1.126 1.00 0.00 H new ATOM 44 N ILE A 3 2.343 9.050 -3.889 1.00 0.00 N ATOM 45 CA ILE A 3 2.953 7.730 -4.173 1.00 0.00 C ATOM 46 C ILE A 3 3.906 7.331 -3.031 1.00 0.00 C ATOM 47 O ILE A 3 4.936 6.723 -3.241 1.00 0.00 O ATOM 48 CB ILE A 3 3.672 7.815 -5.528 1.00 0.00 C ATOM 49 CG1 ILE A 3 2.652 7.571 -6.644 1.00 0.00 C ATOM 50 CG2 ILE A 3 4.743 6.722 -5.627 1.00 0.00 C ATOM 51 CD1 ILE A 3 1.388 8.387 -6.389 1.00 0.00 C ATOM 0 H ILE A 3 1.345 9.013 -3.681 1.00 0.00 H new ATOM 0 HA ILE A 3 2.190 6.954 -4.231 1.00 0.00 H new ATOM 0 HB ILE A 3 4.134 8.798 -5.622 1.00 0.00 H new ATOM 0 HG12 ILE A 3 3.083 7.845 -7.607 1.00 0.00 H new ATOM 0 HG13 ILE A 3 2.405 6.511 -6.696 1.00 0.00 H new ATOM 0 HG21 ILE A 3 5.246 6.792 -6.591 1.00 0.00 H new ATOM 0 HG22 ILE A 3 5.472 6.853 -4.827 1.00 0.00 H new ATOM 0 HG23 ILE A 3 4.273 5.743 -5.533 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.670 8.205 -7.189 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.951 8.092 -5.435 1.00 0.00 H new ATOM 0 HD13 ILE A 3 1.639 9.447 -6.361 1.00 0.00 H new ATOM 63 N LYS A 4 3.545 7.618 -1.812 1.00 0.00 N ATOM 64 CA LYS A 4 4.418 7.189 -0.678 1.00 0.00 C ATOM 65 C LYS A 4 3.632 6.189 0.150 1.00 0.00 C ATOM 66 O LYS A 4 4.101 5.123 0.497 1.00 0.00 O ATOM 67 CB LYS A 4 4.761 8.421 0.175 1.00 0.00 C ATOM 68 CG LYS A 4 4.027 9.648 -0.330 1.00 0.00 C ATOM 69 CD LYS A 4 4.788 10.180 -1.531 1.00 0.00 C ATOM 70 CE LYS A 4 6.078 10.818 -1.032 1.00 0.00 C ATOM 71 NZ LYS A 4 6.997 10.813 -2.205 1.00 0.00 N ATOM 0 H LYS A 4 2.698 8.123 -1.551 1.00 0.00 H new ATOM 0 HA LYS A 4 5.343 6.737 -1.037 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.494 8.234 1.215 1.00 0.00 H new ATOM 0 HB3 LYS A 4 5.836 8.599 0.149 1.00 0.00 H new ATOM 0 HG2 LYS A 4 3.004 9.394 -0.607 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.967 10.406 0.451 1.00 0.00 H new ATOM 0 HD2 LYS A 4 5.008 9.373 -2.229 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.185 10.912 -2.069 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.902 11.832 -0.674 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.499 10.255 -0.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 7.788 11.465 -2.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 7.367 9.852 -2.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 6.479 11.118 -3.053 1.00 0.00 H new ATOM 85 N ILE A 5 2.417 6.541 0.443 1.00 0.00 N ATOM 86 CA ILE A 5 1.534 5.652 1.221 1.00 0.00 C ATOM 87 C ILE A 5 0.271 5.334 0.412 1.00 0.00 C ATOM 88 O ILE A 5 -0.493 4.460 0.752 1.00 0.00 O ATOM 89 CB ILE A 5 1.195 6.448 2.480 1.00 0.00 C ATOM 90 CG1 ILE A 5 0.502 7.761 2.093 1.00 0.00 C ATOM 91 CG2 ILE A 5 2.476 6.757 3.256 1.00 0.00 C ATOM 92 CD1 ILE A 5 -0.936 7.467 1.658 1.00 0.00 C ATOM 0 H ILE A 5 1.994 7.427 0.168 1.00 0.00 H new ATOM 0 HA ILE A 5 2.000 4.697 1.462 1.00 0.00 H new ATOM 0 HB ILE A 5 0.526 5.857 3.106 1.00 0.00 H new ATOM 0 HG12 ILE A 5 0.505 8.449 2.938 1.00 0.00 H new ATOM 0 HG13 ILE A 5 1.046 8.248 1.284 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.230 7.325 4.153 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.964 5.824 3.539 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.149 7.342 2.629 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -1.430 8.399 1.383 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -0.926 6.794 0.801 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -1.476 6.999 2.481 1.00 0.00 H new ATOM 104 N TRP A 6 0.062 6.056 -0.651 1.00 0.00 N ATOM 105 CA TRP A 6 -1.117 5.865 -1.520 1.00 0.00 C ATOM 106 C TRP A 6 -1.442 4.390 -1.743 1.00 0.00 C ATOM 107 O TRP A 6 -2.057 3.747 -0.917 1.00 0.00 O ATOM 108 CB TRP A 6 -0.667 6.543 -2.822 1.00 0.00 C ATOM 109 CG TRP A 6 0.581 5.881 -3.361 1.00 0.00 C ATOM 110 CD1 TRP A 6 1.743 5.627 -2.692 1.00 0.00 C ATOM 111 CD2 TRP A 6 0.779 5.363 -4.695 1.00 0.00 C ATOM 112 NE1 TRP A 6 2.635 5.030 -3.566 1.00 0.00 N ATOM 113 CE2 TRP A 6 2.077 4.837 -4.811 1.00 0.00 C ATOM 114 CE3 TRP A 6 -0.054 5.321 -5.797 1.00 0.00 C ATOM 115 CZ2 TRP A 6 2.533 4.285 -6.000 1.00 0.00 C ATOM 116 CZ3 TRP A 6 0.386 4.758 -7.008 1.00 0.00 C ATOM 117 CH2 TRP A 6 1.687 4.243 -7.107 1.00 0.00 C ATOM 0 H TRP A 6 0.689 6.799 -0.960 1.00 0.00 H new ATOM 0 HA TRP A 6 -2.033 6.277 -1.097 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -1.465 6.486 -3.563 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -0.475 7.601 -2.641 1.00 0.00 H new ATOM 0 HD1 TRP A 6 1.935 5.854 -1.654 1.00 0.00 H new ATOM 0 HE1 TRP A 6 3.589 4.765 -3.319 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -1.053 5.725 -5.727 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 3.536 3.891 -6.067 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.276 4.722 -7.860 1.00 0.00 H new ATOM 0 HH2 TRP A 6 2.032 3.816 -8.037 1.00 0.00 H new ATOM 128 N PHE A 7 -1.029 3.848 -2.847 1.00 0.00 N ATOM 129 CA PHE A 7 -1.287 2.431 -3.131 1.00 0.00 C ATOM 130 C PHE A 7 -0.714 1.577 -1.999 1.00 0.00 C ATOM 131 O PHE A 7 -1.005 0.413 -1.889 1.00 0.00 O ATOM 132 CB PHE A 7 -0.619 2.209 -4.492 1.00 0.00 C ATOM 133 CG PHE A 7 0.878 2.047 -4.394 1.00 0.00 C ATOM 134 CD1 PHE A 7 1.591 2.522 -3.289 1.00 0.00 C ATOM 135 CD2 PHE A 7 1.552 1.423 -5.445 1.00 0.00 C ATOM 136 CE1 PHE A 7 2.974 2.369 -3.244 1.00 0.00 C ATOM 137 CE2 PHE A 7 2.937 1.270 -5.398 1.00 0.00 C ATOM 138 CZ PHE A 7 3.650 1.744 -4.297 1.00 0.00 C ATOM 0 H PHE A 7 -0.514 4.344 -3.575 1.00 0.00 H new ATOM 0 HA PHE A 7 -2.339 2.151 -3.179 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -1.045 1.321 -4.959 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -0.846 3.053 -5.144 1.00 0.00 H new ATOM 0 HD1 PHE A 7 1.072 3.005 -2.475 1.00 0.00 H new ATOM 0 HD2 PHE A 7 0.999 1.057 -6.297 1.00 0.00 H new ATOM 0 HE1 PHE A 7 3.528 2.735 -2.392 1.00 0.00 H new ATOM 0 HE2 PHE A 7 3.456 0.786 -6.212 1.00 0.00 H new ATOM 0 HZ PHE A 7 4.723 1.629 -4.258 1.00 0.00 H new ATOM 148 N GLN A 8 0.047 2.182 -1.113 1.00 0.00 N ATOM 149 CA GLN A 8 0.566 1.445 0.050 1.00 0.00 C ATOM 150 C GLN A 8 -0.634 1.225 0.954 1.00 0.00 C ATOM 151 O GLN A 8 -0.788 0.199 1.584 1.00 0.00 O ATOM 152 CB GLN A 8 1.595 2.378 0.682 1.00 0.00 C ATOM 153 CG GLN A 8 1.367 2.466 2.185 1.00 0.00 C ATOM 154 CD GLN A 8 1.620 1.109 2.840 1.00 0.00 C ATOM 155 OE1 GLN A 8 2.685 0.539 2.703 1.00 0.00 O ATOM 156 NE2 GLN A 8 0.672 0.564 3.554 1.00 0.00 N ATOM 0 H GLN A 8 0.324 3.163 -1.161 1.00 0.00 H new ATOM 0 HA GLN A 8 1.032 0.484 -0.168 1.00 0.00 H new ATOM 0 HB2 GLN A 8 2.602 2.012 0.480 1.00 0.00 H new ATOM 0 HB3 GLN A 8 1.521 3.370 0.236 1.00 0.00 H new ATOM 0 HG2 GLN A 8 2.030 3.215 2.617 1.00 0.00 H new ATOM 0 HG3 GLN A 8 0.346 2.790 2.386 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -0.221 1.044 3.668 1.00 0.00 H new ATOM 0 HE22 GLN A 8 0.824 -0.342 3.998 1.00 0.00 H new ATOM 165 N ASN A 9 -1.514 2.193 0.973 1.00 0.00 N ATOM 166 CA ASN A 9 -2.747 2.054 1.792 1.00 0.00 C ATOM 167 C ASN A 9 -3.686 1.086 1.094 1.00 0.00 C ATOM 168 O ASN A 9 -4.517 0.446 1.699 1.00 0.00 O ATOM 169 CB ASN A 9 -3.346 3.449 1.872 1.00 0.00 C ATOM 170 CG ASN A 9 -2.749 4.207 3.054 1.00 0.00 C ATOM 171 OD1 ASN A 9 -3.435 4.512 4.010 1.00 0.00 O ATOM 172 ND2 ASN A 9 -1.492 4.524 3.026 1.00 0.00 N ATOM 0 H ASN A 9 -1.429 3.069 0.458 1.00 0.00 H new ATOM 0 HA ASN A 9 -2.556 1.664 2.792 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -3.151 3.991 0.946 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -4.429 3.383 1.981 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -1.076 5.031 3.808 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -0.919 4.267 2.222 1.00 0.00 H new ATOM 179 N ARG A 10 -3.503 0.944 -0.175 1.00 0.00 N ATOM 180 CA ARG A 10 -4.292 -0.030 -0.961 1.00 0.00 C ATOM 181 C ARG A 10 -3.461 -1.313 -0.984 1.00 0.00 C ATOM 182 O ARG A 10 -3.934 -2.394 -1.275 1.00 0.00 O ATOM 183 CB ARG A 10 -4.417 0.644 -2.330 1.00 0.00 C ATOM 184 CG ARG A 10 -3.472 0.004 -3.356 1.00 0.00 C ATOM 185 CD ARG A 10 -3.603 0.740 -4.689 1.00 0.00 C ATOM 186 NE ARG A 10 -4.865 0.227 -5.290 1.00 0.00 N ATOM 187 CZ ARG A 10 -4.859 -0.265 -6.499 1.00 0.00 C ATOM 188 NH1 ARG A 10 -4.329 -1.436 -6.725 1.00 0.00 N ATOM 189 NH2 ARG A 10 -5.385 0.415 -7.481 1.00 0.00 N ATOM 0 H ARG A 10 -2.822 1.475 -0.718 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.282 -0.288 -0.585 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -5.446 0.567 -2.683 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -4.190 1.706 -2.237 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.443 0.053 -3.000 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.716 -1.051 -3.484 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.646 1.819 -4.541 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.748 0.541 -5.336 1.00 0.00 H new ATOM 0 HE ARG A 10 -5.734 0.260 -4.757 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -3.919 -1.967 -5.957 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -4.325 -1.820 -7.670 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -5.800 1.330 -7.303 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -5.381 0.032 -8.426 1.00 0.00 H new ATOM 203 N ARG A 11 -2.213 -1.164 -0.621 1.00 0.00 N ATOM 204 CA ARG A 11 -1.276 -2.306 -0.539 1.00 0.00 C ATOM 205 C ARG A 11 -1.492 -2.983 0.790 1.00 0.00 C ATOM 206 O ARG A 11 -1.590 -4.187 0.882 1.00 0.00 O ATOM 207 CB ARG A 11 0.114 -1.667 -0.558 1.00 0.00 C ATOM 208 CG ARG A 11 1.051 -2.481 -1.439 1.00 0.00 C ATOM 209 CD ARG A 11 2.492 -2.067 -1.161 1.00 0.00 C ATOM 210 NE ARG A 11 2.638 -0.754 -1.842 1.00 0.00 N ATOM 211 CZ ARG A 11 3.826 -0.294 -2.124 1.00 0.00 C ATOM 212 NH1 ARG A 11 4.462 -0.736 -3.175 1.00 0.00 N ATOM 213 NH2 ARG A 11 4.379 0.605 -1.357 1.00 0.00 N ATOM 0 H ARG A 11 -1.800 -0.266 -0.372 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.406 -3.034 -1.340 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.048 -0.645 -0.931 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.511 -1.612 0.455 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.922 -3.545 -1.241 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.811 -2.321 -2.490 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.682 -1.983 -0.091 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.198 -2.799 -1.553 1.00 0.00 H new ATOM 0 HE ARG A 11 1.810 -0.213 -2.089 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.030 -1.440 -3.774 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.391 -0.378 -3.397 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.883 0.949 -0.535 1.00 0.00 H new ATOM 0 HH22 ARG A 11 5.308 0.963 -1.579 1.00 0.00 H new ATOM 227 N MET A 12 -1.588 -2.198 1.827 1.00 0.00 N ATOM 228 CA MET A 12 -1.824 -2.772 3.166 1.00 0.00 C ATOM 229 C MET A 12 -3.017 -3.726 3.073 1.00 0.00 C ATOM 230 O MET A 12 -3.111 -4.722 3.764 1.00 0.00 O ATOM 231 CB MET A 12 -2.129 -1.572 4.052 1.00 0.00 C ATOM 232 CG MET A 12 -3.500 -1.045 3.697 1.00 0.00 C ATOM 233 SD MET A 12 -3.851 0.458 4.643 1.00 0.00 S ATOM 234 CE MET A 12 -4.746 -0.334 6.002 1.00 0.00 C ATOM 0 H MET A 12 -1.512 -1.181 1.797 1.00 0.00 H new ATOM 0 HA MET A 12 -0.982 -3.340 3.562 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.095 -1.860 5.103 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.377 -0.796 3.909 1.00 0.00 H new ATOM 0 HG2 MET A 12 -3.551 -0.833 2.629 1.00 0.00 H new ATOM 0 HG3 MET A 12 -4.255 -1.802 3.908 1.00 0.00 H new ATOM 0 HE1 MET A 12 -4.490 0.157 6.941 1.00 0.00 H new ATOM 0 HE2 MET A 12 -5.819 -0.250 5.829 1.00 0.00 H new ATOM 0 HE3 MET A 12 -4.468 -1.387 6.056 1.00 0.00 H new ATOM 244 N LYS A 13 -3.910 -3.409 2.178 1.00 0.00 N ATOM 245 CA LYS A 13 -5.117 -4.254 1.937 1.00 0.00 C ATOM 246 C LYS A 13 -4.726 -5.474 1.109 1.00 0.00 C ATOM 247 O LYS A 13 -5.365 -5.794 0.124 1.00 0.00 O ATOM 248 CB LYS A 13 -6.045 -3.357 1.125 1.00 0.00 C ATOM 249 CG LYS A 13 -6.178 -2.020 1.830 1.00 0.00 C ATOM 250 CD LYS A 13 -6.535 -2.238 3.307 1.00 0.00 C ATOM 251 CE LYS A 13 -7.944 -2.808 3.415 1.00 0.00 C ATOM 252 NZ LYS A 13 -7.771 -4.282 3.559 1.00 0.00 N ATOM 0 H LYS A 13 -3.854 -2.579 1.588 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.577 -4.611 2.858 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.648 -3.215 0.120 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.023 -3.826 1.018 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.244 -1.464 1.751 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.948 -1.419 1.346 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -5.820 -2.920 3.767 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.471 -1.295 3.850 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.471 -2.390 4.272 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.533 -2.567 2.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.598 -4.683 4.046 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.680 -4.714 2.618 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -6.914 -4.478 4.114 1.00 0.00 H new ATOM 266 N TRP A 14 -3.644 -6.118 1.449 1.00 0.00 N ATOM 267 CA TRP A 14 -3.180 -7.251 0.633 1.00 0.00 C ATOM 268 C TRP A 14 -3.250 -8.598 1.344 1.00 0.00 C ATOM 269 O TRP A 14 -3.900 -8.776 2.353 1.00 0.00 O ATOM 270 CB TRP A 14 -1.730 -6.902 0.374 1.00 0.00 C ATOM 271 CG TRP A 14 -1.567 -6.579 -1.030 1.00 0.00 C ATOM 272 CD1 TRP A 14 -1.952 -5.463 -1.634 1.00 0.00 C ATOM 273 CD2 TRP A 14 -0.979 -7.417 -1.991 1.00 0.00 C ATOM 274 NE1 TRP A 14 -1.598 -5.561 -2.981 1.00 0.00 N ATOM 275 CE2 TRP A 14 -0.984 -6.785 -3.238 1.00 0.00 C ATOM 276 CE3 TRP A 14 -0.443 -8.672 -1.858 1.00 0.00 C ATOM 277 CZ2 TRP A 14 -0.444 -7.421 -4.357 1.00 0.00 C ATOM 278 CZ3 TRP A 14 0.096 -9.329 -2.950 1.00 0.00 C ATOM 279 CH2 TRP A 14 0.101 -8.709 -4.213 1.00 0.00 C ATOM 0 H TRP A 14 -3.066 -5.900 2.261 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.802 -7.373 -0.253 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -1.430 -6.056 0.992 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -1.087 -7.739 0.645 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -2.451 -4.627 -1.167 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -1.766 -4.837 -3.680 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -0.441 -9.153 -0.891 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -0.445 -6.931 -5.319 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 0.513 -10.318 -2.833 1.00 0.00 H new ATOM 0 HH2 TRP A 14 0.521 -9.220 -5.067 1.00 0.00 H new ATOM 290 N LYS A 15 -2.556 -9.547 0.773 1.00 0.00 N ATOM 291 CA LYS A 15 -2.508 -10.923 1.323 1.00 0.00 C ATOM 292 C LYS A 15 -1.043 -11.350 1.491 1.00 0.00 C ATOM 293 O LYS A 15 -0.746 -12.508 1.710 1.00 0.00 O ATOM 294 CB LYS A 15 -3.199 -11.822 0.281 1.00 0.00 C ATOM 295 CG LYS A 15 -3.139 -11.193 -1.117 1.00 0.00 C ATOM 296 CD LYS A 15 -4.141 -10.037 -1.205 1.00 0.00 C ATOM 297 CE LYS A 15 -5.283 -10.419 -2.144 1.00 0.00 C ATOM 298 NZ LYS A 15 -4.920 -9.819 -3.459 1.00 0.00 N ATOM 0 H LYS A 15 -2.007 -9.416 -0.076 1.00 0.00 H new ATOM 0 HA LYS A 15 -2.998 -10.991 2.294 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.718 -12.800 0.264 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.239 -11.983 0.567 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.131 -10.830 -1.320 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.367 -11.943 -1.874 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.533 -9.806 -0.214 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.643 -9.138 -1.568 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -5.386 -11.501 -2.219 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.236 -10.032 -1.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -5.659 -10.039 -4.157 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -4.835 -8.787 -3.358 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.012 -10.211 -3.781 1.00 0.00 H new ATOM 312 N LYS A 16 -0.125 -10.417 1.368 1.00 0.00 N ATOM 313 CA LYS A 16 1.328 -10.750 1.497 1.00 0.00 C ATOM 314 C LYS A 16 1.580 -11.640 2.720 1.00 0.00 C ATOM 315 O LYS A 16 1.657 -11.104 3.813 1.00 0.00 O ATOM 316 CB LYS A 16 2.034 -9.405 1.670 1.00 0.00 C ATOM 317 CG LYS A 16 1.831 -8.532 0.421 1.00 0.00 C ATOM 318 CD LYS A 16 2.209 -9.298 -0.856 1.00 0.00 C ATOM 319 CE LYS A 16 3.611 -9.898 -0.710 1.00 0.00 C ATOM 320 NZ LYS A 16 4.203 -9.829 -2.076 1.00 0.00 N ATOM 321 OXT LYS A 16 1.692 -12.842 2.540 1.00 0.00 O ATOM 0 H LYS A 16 -0.324 -9.434 1.183 1.00 0.00 H new ATOM 0 HA LYS A 16 1.691 -11.300 0.629 1.00 0.00 H new ATOM 0 HB2 LYS A 16 1.643 -8.892 2.548 1.00 0.00 H new ATOM 0 HB3 LYS A 16 3.099 -9.565 1.842 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.791 -8.212 0.362 1.00 0.00 H new ATOM 0 HG3 LYS A 16 2.438 -7.630 0.501 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.483 -10.089 -1.044 1.00 0.00 H new ATOM 0 HD3 LYS A 16 2.179 -8.627 -1.715 1.00 0.00 H new ATOM 0 HE2 LYS A 16 4.208 -9.336 0.008 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.565 -10.926 -0.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 5.166 -10.222 -2.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 3.617 -10.378 -2.736 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 4.240 -8.838 -2.389 1.00 0.00 H new