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 Set 1.1: A 8 GLN : amide:sc= -4.64! K(o=-8.2!,f=-3.7) USER MOD Set 1.2: A 12 MET CE :methyl -176:sc= -3.53! (180deg=-2.65!) USER MOD Single : A 1 ARG N :NH3+ -120:sc= 0.0845 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= -0.25 X(o=-0.25,f=-0.04) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 ASN : amide:sc= -0.898 X(o=-0.9,f=-1.3) USER MOD Single : A 13 LYS NZ :NH3+ 159:sc= -2.24 (180deg=-3.32!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -107:sc= 0.0483 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 3.824 15.989 -3.090 1.00 0.00 N ATOM 2 CA ARG A 1 3.717 14.860 -4.059 1.00 0.00 C ATOM 3 C ARG A 1 3.118 13.636 -3.378 1.00 0.00 C ATOM 4 O ARG A 1 2.898 13.618 -2.183 1.00 0.00 O ATOM 5 CB ARG A 1 5.153 14.586 -4.513 1.00 0.00 C ATOM 6 CG ARG A 1 5.140 13.696 -5.756 1.00 0.00 C ATOM 7 CD ARG A 1 6.532 13.687 -6.383 1.00 0.00 C ATOM 8 NE ARG A 1 7.359 12.861 -5.463 1.00 0.00 N ATOM 9 CZ ARG A 1 8.492 12.360 -5.875 1.00 0.00 C ATOM 10 NH1 ARG A 1 9.415 13.146 -6.359 1.00 0.00 N ATOM 11 NH2 ARG A 1 8.702 11.075 -5.804 1.00 0.00 N ATOM 0 H1 ARG A 1 3.263 16.795 -3.433 1.00 0.00 H new ATOM 0 H2 ARG A 1 3.464 15.686 -2.163 1.00 0.00 H new ATOM 0 H3 ARG A 1 4.820 16.275 -2.998 1.00 0.00 H new ATOM 0 HA ARG A 1 3.068 15.098 -4.902 1.00 0.00 H new ATOM 0 HB2 ARG A 1 5.661 15.525 -4.732 1.00 0.00 H new ATOM 0 HB3 ARG A 1 5.711 14.101 -3.712 1.00 0.00 H new ATOM 0 HG2 ARG A 1 4.842 12.682 -5.489 1.00 0.00 H new ATOM 0 HG3 ARG A 1 4.407 14.065 -6.474 1.00 0.00 H new ATOM 0 HD2 ARG A 1 6.511 13.261 -7.386 1.00 0.00 H new ATOM 0 HD3 ARG A 1 6.931 14.697 -6.474 1.00 0.00 H new ATOM 0 HE ARG A 1 7.041 12.686 -4.510 1.00 0.00 H new ATOM 0 HH11 ARG A 1 9.251 14.151 -6.415 1.00 0.00 H new ATOM 0 HH12 ARG A 1 10.300 12.755 -6.681 1.00 0.00 H new ATOM 0 HH21 ARG A 1 7.981 10.460 -5.426 1.00 0.00 H new ATOM 0 HH22 ARG A 1 9.587 10.684 -6.126 1.00 0.00 H new ATOM 27 N GLN A 2 2.812 12.630 -4.145 1.00 0.00 N ATOM 28 CA GLN A 2 2.180 11.421 -3.574 1.00 0.00 C ATOM 29 C GLN A 2 2.979 10.166 -3.906 1.00 0.00 C ATOM 30 O GLN A 2 4.170 10.204 -4.142 1.00 0.00 O ATOM 31 CB GLN A 2 0.821 11.386 -4.260 1.00 0.00 C ATOM 32 CG GLN A 2 0.078 12.686 -3.968 1.00 0.00 C ATOM 33 CD GLN A 2 -0.458 12.641 -2.543 1.00 0.00 C ATOM 34 OE1 GLN A 2 -0.214 13.534 -1.756 1.00 0.00 O ATOM 35 NE2 GLN A 2 -1.185 11.626 -2.177 1.00 0.00 N ATOM 0 H GLN A 2 2.976 12.597 -5.151 1.00 0.00 H new ATOM 0 HA GLN A 2 2.119 11.451 -2.486 1.00 0.00 H new ATOM 0 HB2 GLN A 2 0.946 11.258 -5.335 1.00 0.00 H new ATOM 0 HB3 GLN A 2 0.242 10.534 -3.903 1.00 0.00 H new ATOM 0 HG2 GLN A 2 0.747 13.538 -4.092 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -0.741 12.818 -4.675 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -1.388 10.878 -2.840 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -1.552 11.578 -1.227 1.00 0.00 H new ATOM 44 N ILE A 3 2.310 9.057 -3.889 1.00 0.00 N ATOM 45 CA ILE A 3 2.947 7.746 -4.156 1.00 0.00 C ATOM 46 C ILE A 3 3.896 7.374 -3.003 1.00 0.00 C ATOM 47 O ILE A 3 4.941 6.787 -3.198 1.00 0.00 O ATOM 48 CB ILE A 3 3.678 7.835 -5.505 1.00 0.00 C ATOM 49 CG1 ILE A 3 2.674 7.570 -6.630 1.00 0.00 C ATOM 50 CG2 ILE A 3 4.765 6.756 -5.583 1.00 0.00 C ATOM 51 CD1 ILE A 3 1.392 8.362 -6.390 1.00 0.00 C ATOM 0 H ILE A 3 1.310 9.003 -3.694 1.00 0.00 H new ATOM 0 HA ILE A 3 2.199 6.955 -4.214 1.00 0.00 H new ATOM 0 HB ILE A 3 4.125 8.824 -5.602 1.00 0.00 H new ATOM 0 HG12 ILE A 3 3.109 7.851 -7.589 1.00 0.00 H new ATOM 0 HG13 ILE A 3 2.448 6.505 -6.682 1.00 0.00 H new ATOM 0 HG21 ILE A 3 5.279 6.826 -6.542 1.00 0.00 H new ATOM 0 HG22 ILE A 3 5.482 6.903 -4.776 1.00 0.00 H new ATOM 0 HG23 ILE A 3 4.308 5.771 -5.487 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.686 8.165 -7.197 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.951 8.061 -5.440 1.00 0.00 H new ATOM 0 HD13 ILE A 3 1.622 9.427 -6.361 1.00 0.00 H new ATOM 63 N LYS A 4 3.516 7.659 -1.789 1.00 0.00 N ATOM 64 CA LYS A 4 4.385 7.254 -0.643 1.00 0.00 C ATOM 65 C LYS A 4 3.609 6.242 0.181 1.00 0.00 C ATOM 66 O LYS A 4 4.096 5.188 0.539 1.00 0.00 O ATOM 67 CB LYS A 4 4.692 8.497 0.207 1.00 0.00 C ATOM 68 CG LYS A 4 3.938 9.706 -0.310 1.00 0.00 C ATOM 69 CD LYS A 4 4.693 10.249 -1.510 1.00 0.00 C ATOM 70 CE LYS A 4 5.957 10.930 -1.006 1.00 0.00 C ATOM 71 NZ LYS A 4 6.837 11.058 -2.201 1.00 0.00 N ATOM 0 H LYS A 4 2.656 8.147 -1.540 1.00 0.00 H new ATOM 0 HA LYS A 4 5.323 6.820 -0.988 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.418 8.309 1.245 1.00 0.00 H new ATOM 0 HB3 LYS A 4 5.763 8.698 0.191 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.922 9.430 -0.592 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.858 10.467 0.467 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.944 9.442 -2.198 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.073 10.957 -2.061 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.733 11.906 -0.576 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.437 10.340 -0.225 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 7.728 11.520 -1.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 7.040 10.113 -2.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 6.358 11.631 -2.925 1.00 0.00 H new ATOM 85 N ILE A 5 2.384 6.571 0.455 1.00 0.00 N ATOM 86 CA ILE A 5 1.508 5.667 1.228 1.00 0.00 C ATOM 87 C ILE A 5 0.260 5.329 0.408 1.00 0.00 C ATOM 88 O ILE A 5 -0.491 4.439 0.740 1.00 0.00 O ATOM 89 CB ILE A 5 1.143 6.462 2.481 1.00 0.00 C ATOM 90 CG1 ILE A 5 0.433 7.763 2.085 1.00 0.00 C ATOM 91 CG2 ILE A 5 2.410 6.795 3.269 1.00 0.00 C ATOM 92 CD1 ILE A 5 -0.996 7.448 1.637 1.00 0.00 C ATOM 0 H ILE A 5 1.947 7.447 0.169 1.00 0.00 H new ATOM 0 HA ILE A 5 1.987 4.720 1.476 1.00 0.00 H new ATOM 0 HB ILE A 5 0.477 5.861 3.100 1.00 0.00 H new ATOM 0 HG12 ILE A 5 0.417 8.453 2.929 1.00 0.00 H new ATOM 0 HG13 ILE A 5 0.977 8.257 1.280 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.145 7.362 4.161 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.910 5.872 3.561 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.080 7.389 2.647 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -1.501 8.372 1.356 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -0.969 6.774 0.781 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -1.538 6.973 2.455 1.00 0.00 H new ATOM 104 N TRP A 6 0.046 6.049 -0.655 1.00 0.00 N ATOM 105 CA TRP A 6 -1.121 5.839 -1.536 1.00 0.00 C ATOM 106 C TRP A 6 -1.424 4.358 -1.757 1.00 0.00 C ATOM 107 O TRP A 6 -2.035 3.709 -0.935 1.00 0.00 O ATOM 108 CB TRP A 6 -0.665 6.519 -2.836 1.00 0.00 C ATOM 109 CG TRP A 6 0.598 5.871 -3.356 1.00 0.00 C ATOM 110 CD1 TRP A 6 1.754 5.635 -2.673 1.00 0.00 C ATOM 111 CD2 TRP A 6 0.819 5.350 -4.686 1.00 0.00 C ATOM 112 NE1 TRP A 6 2.665 5.046 -3.532 1.00 0.00 N ATOM 113 CE2 TRP A 6 2.125 4.840 -4.782 1.00 0.00 C ATOM 114 CE3 TRP A 6 0.001 5.292 -5.797 1.00 0.00 C ATOM 115 CZ2 TRP A 6 2.603 4.289 -5.964 1.00 0.00 C ATOM 116 CZ3 TRP A 6 0.463 4.731 -7.000 1.00 0.00 C ATOM 117 CH2 TRP A 6 1.771 4.231 -7.081 1.00 0.00 C ATOM 0 H TRP A 6 0.662 6.804 -0.956 1.00 0.00 H new ATOM 0 HA TRP A 6 -2.047 6.240 -1.125 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -1.453 6.449 -3.586 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -0.490 7.580 -2.657 1.00 0.00 H new ATOM 0 HD1 TRP A 6 1.930 5.869 -1.633 1.00 0.00 H new ATOM 0 HE1 TRP A 6 3.619 4.795 -3.272 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -1.005 5.682 -5.741 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 3.612 3.908 -6.017 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.188 4.685 -7.861 1.00 0.00 H new ATOM 0 HH2 TRP A 6 2.132 3.803 -8.005 1.00 0.00 H new ATOM 128 N PHE A 7 -0.997 3.821 -2.859 1.00 0.00 N ATOM 129 CA PHE A 7 -1.233 2.401 -3.142 1.00 0.00 C ATOM 130 C PHE A 7 -0.667 1.557 -2.000 1.00 0.00 C ATOM 131 O PHE A 7 -0.955 0.394 -1.883 1.00 0.00 O ATOM 132 CB PHE A 7 -0.543 2.180 -4.492 1.00 0.00 C ATOM 133 CG PHE A 7 0.953 2.037 -4.374 1.00 0.00 C ATOM 134 CD1 PHE A 7 1.645 2.530 -3.265 1.00 0.00 C ATOM 135 CD2 PHE A 7 1.651 1.413 -5.410 1.00 0.00 C ATOM 136 CE1 PHE A 7 3.029 2.394 -3.198 1.00 0.00 C ATOM 137 CE2 PHE A 7 3.036 1.276 -5.343 1.00 0.00 C ATOM 138 CZ PHE A 7 3.728 1.767 -4.237 1.00 0.00 C ATOM 0 H PHE A 7 -0.485 4.323 -3.584 1.00 0.00 H new ATOM 0 HA PHE A 7 -2.282 2.111 -3.205 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -0.952 1.285 -4.960 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -0.771 3.017 -5.152 1.00 0.00 H new ATOM 0 HD1 PHE A 7 1.108 3.015 -2.463 1.00 0.00 H new ATOM 0 HD2 PHE A 7 1.115 1.035 -6.268 1.00 0.00 H new ATOM 0 HE1 PHE A 7 3.566 2.774 -2.341 1.00 0.00 H new ATOM 0 HE2 PHE A 7 3.572 0.791 -6.146 1.00 0.00 H new ATOM 0 HZ PHE A 7 4.802 1.664 -4.181 1.00 0.00 H new ATOM 148 N GLN A 8 0.088 2.170 -1.113 1.00 0.00 N ATOM 149 CA GLN A 8 0.600 1.440 0.059 1.00 0.00 C ATOM 150 C GLN A 8 -0.606 1.203 0.948 1.00 0.00 C ATOM 151 O GLN A 8 -0.754 0.175 1.574 1.00 0.00 O ATOM 152 CB GLN A 8 1.607 2.388 0.706 1.00 0.00 C ATOM 153 CG GLN A 8 1.359 2.469 2.204 1.00 0.00 C ATOM 154 CD GLN A 8 1.672 1.126 2.864 1.00 0.00 C ATOM 155 OE1 GLN A 8 2.784 0.642 2.792 1.00 0.00 O ATOM 156 NE2 GLN A 8 0.725 0.502 3.511 1.00 0.00 N ATOM 0 H GLN A 8 0.364 3.151 -1.165 1.00 0.00 H new ATOM 0 HA GLN A 8 1.081 0.485 -0.154 1.00 0.00 H new ATOM 0 HB2 GLN A 8 2.622 2.038 0.516 1.00 0.00 H new ATOM 0 HB3 GLN A 8 1.523 3.380 0.261 1.00 0.00 H new ATOM 0 HG2 GLN A 8 1.980 3.251 2.641 1.00 0.00 H new ATOM 0 HG3 GLN A 8 0.321 2.743 2.394 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -0.208 0.911 3.570 1.00 0.00 H new ATOM 0 HE22 GLN A 8 0.918 -0.394 3.958 1.00 0.00 H new ATOM 165 N ASN A 9 -1.499 2.159 0.959 1.00 0.00 N ATOM 166 CA ASN A 9 -2.739 2.003 1.764 1.00 0.00 C ATOM 167 C ASN A 9 -3.664 1.034 1.044 1.00 0.00 C ATOM 168 O ASN A 9 -4.495 0.381 1.635 1.00 0.00 O ATOM 169 CB ASN A 9 -3.348 3.390 1.853 1.00 0.00 C ATOM 170 CG ASN A 9 -2.756 4.149 3.035 1.00 0.00 C ATOM 171 OD1 ASN A 9 -3.439 4.438 3.997 1.00 0.00 O ATOM 172 ND2 ASN A 9 -1.503 4.484 3.000 1.00 0.00 N ATOM 0 H ASN A 9 -1.420 3.037 0.446 1.00 0.00 H new ATOM 0 HA ASN A 9 -2.556 1.605 2.762 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -3.161 3.937 0.929 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -4.430 3.314 1.965 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -1.089 4.992 3.782 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -0.932 4.240 2.191 1.00 0.00 H new ATOM 179 N ARG A 10 -3.464 0.903 -0.220 1.00 0.00 N ATOM 180 CA ARG A 10 -4.236 -0.076 -1.015 1.00 0.00 C ATOM 181 C ARG A 10 -3.392 -1.352 -1.024 1.00 0.00 C ATOM 182 O ARG A 10 -3.848 -2.437 -1.327 1.00 0.00 O ATOM 183 CB ARG A 10 -4.349 0.592 -2.386 1.00 0.00 C ATOM 184 CG ARG A 10 -3.388 -0.046 -3.399 1.00 0.00 C ATOM 185 CD ARG A 10 -3.512 0.680 -4.738 1.00 0.00 C ATOM 186 NE ARG A 10 -4.756 0.143 -5.354 1.00 0.00 N ATOM 187 CZ ARG A 10 -4.685 -0.600 -6.425 1.00 0.00 C ATOM 188 NH1 ARG A 10 -4.083 -0.151 -7.492 1.00 0.00 N ATOM 189 NH2 ARG A 10 -5.219 -1.791 -6.429 1.00 0.00 N ATOM 0 H ARG A 10 -2.783 1.444 -0.753 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.230 -0.339 -0.653 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -5.373 0.508 -2.750 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -4.130 1.656 -2.294 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.363 0.014 -3.033 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.621 -1.104 -3.523 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.575 1.759 -4.597 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.645 0.491 -5.371 1.00 0.00 H new ATOM 0 HE ARG A 10 -5.663 0.355 -4.940 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -3.668 0.781 -7.489 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -4.028 -0.732 -8.329 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -5.692 -2.141 -5.596 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -5.164 -2.372 -7.266 1.00 0.00 H new ATOM 203 N ARG A 11 -2.151 -1.192 -0.639 1.00 0.00 N ATOM 204 CA ARG A 11 -1.206 -2.325 -0.541 1.00 0.00 C ATOM 205 C ARG A 11 -1.419 -2.990 0.797 1.00 0.00 C ATOM 206 O ARG A 11 -1.529 -4.192 0.899 1.00 0.00 O ATOM 207 CB ARG A 11 0.182 -1.677 -0.572 1.00 0.00 C ATOM 208 CG ARG A 11 1.120 -2.492 -1.454 1.00 0.00 C ATOM 209 CD ARG A 11 2.562 -2.085 -1.168 1.00 0.00 C ATOM 210 NE ARG A 11 2.710 -0.759 -1.826 1.00 0.00 N ATOM 211 CZ ARG A 11 3.900 -0.279 -2.067 1.00 0.00 C ATOM 212 NH1 ARG A 11 4.572 -0.695 -3.105 1.00 0.00 N ATOM 213 NH2 ARG A 11 4.418 0.613 -1.268 1.00 0.00 N ATOM 0 H ARG A 11 -1.750 -0.290 -0.382 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.330 -3.065 -1.332 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.108 -0.658 -0.951 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.585 -1.613 0.439 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.986 -3.556 -1.261 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.885 -2.326 -2.505 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.751 -2.020 -0.097 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.267 -2.811 -1.573 1.00 0.00 H new ATOM 0 HE ARG A 11 1.882 -0.225 -2.089 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.168 -1.395 -3.727 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.502 -0.321 -3.294 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.893 0.935 -0.455 1.00 0.00 H new ATOM 0 HH22 ARG A 11 5.348 0.988 -1.456 1.00 0.00 H new ATOM 227 N MET A 12 -1.495 -2.198 1.832 1.00 0.00 N ATOM 228 CA MET A 12 -1.722 -2.766 3.179 1.00 0.00 C ATOM 229 C MET A 12 -2.937 -3.693 3.117 1.00 0.00 C ATOM 230 O MET A 12 -3.051 -4.663 3.839 1.00 0.00 O ATOM 231 CB MET A 12 -1.970 -1.570 4.090 1.00 0.00 C ATOM 232 CG MET A 12 -3.146 -0.782 3.570 1.00 0.00 C ATOM 233 SD MET A 12 -3.739 0.375 4.836 1.00 0.00 S ATOM 234 CE MET A 12 -2.141 1.082 5.316 1.00 0.00 C ATOM 0 H MET A 12 -1.409 -1.182 1.797 1.00 0.00 H new ATOM 0 HA MET A 12 -0.882 -3.354 3.548 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.166 -1.908 5.108 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.083 -0.938 4.129 1.00 0.00 H new ATOM 0 HG2 MET A 12 -2.857 -0.234 2.673 1.00 0.00 H new ATOM 0 HG3 MET A 12 -3.949 -1.461 3.283 1.00 0.00 H new ATOM 0 HE1 MET A 12 -2.284 1.775 6.145 1.00 0.00 H new ATOM 0 HE2 MET A 12 -1.467 0.282 5.623 1.00 0.00 H new ATOM 0 HE3 MET A 12 -1.710 1.615 4.469 1.00 0.00 H new ATOM 244 N LYS A 13 -3.828 -3.385 2.218 1.00 0.00 N ATOM 245 CA LYS A 13 -5.054 -4.212 2.018 1.00 0.00 C ATOM 246 C LYS A 13 -4.719 -5.428 1.158 1.00 0.00 C ATOM 247 O LYS A 13 -5.410 -5.729 0.202 1.00 0.00 O ATOM 248 CB LYS A 13 -6.010 -3.296 1.262 1.00 0.00 C ATOM 249 CG LYS A 13 -6.059 -1.950 1.962 1.00 0.00 C ATOM 250 CD LYS A 13 -6.270 -2.146 3.470 1.00 0.00 C ATOM 251 CE LYS A 13 -7.685 -2.648 3.730 1.00 0.00 C ATOM 252 NZ LYS A 13 -7.572 -4.129 3.850 1.00 0.00 N ATOM 0 H LYS A 13 -3.758 -2.577 1.599 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.474 -4.575 2.956 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.678 -3.173 0.231 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.006 -3.738 1.225 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.132 -1.405 1.785 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.867 -1.346 1.549 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -5.544 -2.860 3.859 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.105 -1.205 3.995 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.094 -2.211 4.641 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.354 -2.371 2.916 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.396 -4.499 4.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.538 -4.553 2.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -6.703 -4.370 4.368 1.00 0.00 H new ATOM 266 N TRP A 14 -3.633 -6.093 1.440 1.00 0.00 N ATOM 267 CA TRP A 14 -3.228 -7.229 0.594 1.00 0.00 C ATOM 268 C TRP A 14 -3.351 -8.580 1.290 1.00 0.00 C ATOM 269 O TRP A 14 -4.030 -8.745 2.283 1.00 0.00 O ATOM 270 CB TRP A 14 -1.768 -6.936 0.310 1.00 0.00 C ATOM 271 CG TRP A 14 -1.621 -6.577 -1.088 1.00 0.00 C ATOM 272 CD1 TRP A 14 -1.993 -5.438 -1.657 1.00 0.00 C ATOM 273 CD2 TRP A 14 -1.068 -7.400 -2.086 1.00 0.00 C ATOM 274 NE1 TRP A 14 -1.664 -5.505 -3.011 1.00 0.00 N ATOM 275 CE2 TRP A 14 -1.081 -6.731 -3.313 1.00 0.00 C ATOM 276 CE3 TRP A 14 -0.554 -8.669 -2.000 1.00 0.00 C ATOM 277 CZ2 TRP A 14 -0.575 -7.342 -4.461 1.00 0.00 C ATOM 278 CZ3 TRP A 14 -0.047 -9.303 -3.123 1.00 0.00 C ATOM 279 CH2 TRP A 14 -0.052 -8.643 -4.367 1.00 0.00 C ATOM 0 H TRP A 14 -3.013 -5.891 2.224 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.863 -7.311 -0.288 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -1.416 -6.124 0.946 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -1.157 -7.809 0.541 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -2.467 -4.605 -1.159 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -1.828 -4.758 -3.686 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -0.544 -9.179 -1.048 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -0.585 -6.823 -5.408 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 0.352 -10.303 -3.044 1.00 0.00 H new ATOM 0 HH2 TRP A 14 0.344 -9.134 -5.244 1.00 0.00 H new ATOM 290 N LYS A 15 -2.673 -9.547 0.733 1.00 0.00 N ATOM 291 CA LYS A 15 -2.691 -10.925 1.282 1.00 0.00 C ATOM 292 C LYS A 15 -1.256 -11.371 1.598 1.00 0.00 C ATOM 293 O LYS A 15 -1.029 -12.466 2.075 1.00 0.00 O ATOM 294 CB LYS A 15 -3.294 -11.818 0.177 1.00 0.00 C ATOM 295 CG LYS A 15 -3.188 -11.150 -1.204 1.00 0.00 C ATOM 296 CD LYS A 15 -4.201 -10.002 -1.310 1.00 0.00 C ATOM 297 CE LYS A 15 -5.296 -10.372 -2.312 1.00 0.00 C ATOM 298 NZ LYS A 15 -4.953 -9.624 -3.553 1.00 0.00 N ATOM 0 H LYS A 15 -2.095 -9.432 -0.099 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.272 -10.988 2.202 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.777 -12.777 0.160 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.340 -12.024 0.404 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.178 -10.770 -1.357 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.374 -11.884 -1.988 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.641 -9.801 -0.333 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.698 -9.088 -1.627 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -5.319 -11.447 -2.493 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.282 -10.090 -1.941 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -5.660 -9.827 -4.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -4.946 -8.604 -3.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.013 -9.918 -3.887 1.00 0.00 H new ATOM 312 N LYS A 16 -0.284 -10.529 1.324 1.00 0.00 N ATOM 313 CA LYS A 16 1.140 -10.894 1.595 1.00 0.00 C ATOM 314 C LYS A 16 1.297 -11.447 3.016 1.00 0.00 C ATOM 315 O LYS A 16 0.582 -10.989 3.892 1.00 0.00 O ATOM 316 CB LYS A 16 1.920 -9.585 1.441 1.00 0.00 C ATOM 317 CG LYS A 16 2.737 -9.621 0.144 1.00 0.00 C ATOM 318 CD LYS A 16 2.178 -8.598 -0.851 1.00 0.00 C ATOM 319 CE LYS A 16 3.179 -7.452 -1.027 1.00 0.00 C ATOM 320 NZ LYS A 16 2.478 -6.459 -1.887 1.00 0.00 N ATOM 321 OXT LYS A 16 2.130 -12.319 3.202 1.00 0.00 O ATOM 0 H LYS A 16 -0.420 -9.601 0.923 1.00 0.00 H new ATOM 0 HA LYS A 16 1.498 -11.669 0.917 1.00 0.00 H new ATOM 0 HB2 LYS A 16 1.232 -8.740 1.426 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.582 -9.442 2.295 1.00 0.00 H new ATOM 0 HG2 LYS A 16 3.783 -9.401 0.356 1.00 0.00 H new ATOM 0 HG3 LYS A 16 2.703 -10.620 -0.290 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.986 -9.077 -1.811 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.225 -8.210 -0.492 1.00 0.00 H new ATOM 0 HE2 LYS A 16 3.455 -7.017 -0.066 1.00 0.00 H new ATOM 0 HE3 LYS A 16 4.100 -7.800 -1.495 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 2.889 -6.475 -2.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.467 -6.699 -1.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.587 -5.508 -1.479 1.00 0.00 H new TER 335 LYS A 16