USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 353 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 15 LYS NZ :NH3+ 164:sc= -0.0908 (180deg=-0.415) USER MOD Single : A 21 HIS : no HE2:sc= -9.24! C(o=-9.2!,f=-4.1!) USER MOD Single : A 24 ASN : amide:sc= -1.04 K(o=-1,f=-7.6!) USER MOD Single : A 32 HIS : no HE2:sc= -7.38! C(o=-7.4!,f=-12!) USER MOD Single : A 33 ASN : amide:sc= 2.31 K(o=2.3,f=-0.19) USER MOD Single : A 34 THR OG1 : rot 80:sc= 0.246 USER MOD Single : A 35 LYS NZ :NH3+ 161:sc= -0.102 (180deg=-0.457) USER MOD Single : A 36 THR OG1 : rot -67:sc= 0.789 USER MOD Single : A 37 THR OG1 : rot 175:sc= 1.23 USER MOD Single : A 38 THR OG1 : rot -138:sc= 1.22 USER MOD Single : A 45 LYS NZ :NH3+ -124:sc= 0.875 (180deg=0.16) USER MOD Single : B 112 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 117 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 12 -12.599 -6.771 0.112 1.00 15.00 N ATOM 2 CA PHE A 12 -12.803 -5.982 -1.122 1.00 15.00 C ATOM 3 C PHE A 12 -11.718 -4.914 -1.276 1.00 15.00 C ATOM 4 O PHE A 12 -11.771 -3.855 -0.653 1.00 15.00 O ATOM 5 CB PHE A 12 -14.213 -5.355 -1.150 1.00 15.00 C ATOM 6 CG PHE A 12 -14.584 -4.547 0.072 1.00 15.00 C ATOM 7 CD1 PHE A 12 -14.986 -5.175 1.242 1.00 15.00 C ATOM 8 CD2 PHE A 12 -14.540 -3.160 0.045 1.00 15.00 C ATOM 9 CE1 PHE A 12 -15.332 -4.438 2.359 1.00 15.00 C ATOM 10 CE2 PHE A 12 -14.887 -2.419 1.159 1.00 15.00 C ATOM 11 CZ PHE A 12 -15.283 -3.058 2.317 1.00 15.00 C ATOM 0 HA PHE A 12 -12.724 -6.660 -1.972 1.00 15.00 H new ATOM 0 HB2 PHE A 12 -14.290 -4.713 -2.027 1.00 15.00 H new ATOM 0 HB3 PHE A 12 -14.945 -6.153 -1.274 1.00 15.00 H new ATOM 0 HD1 PHE A 12 -15.029 -6.253 1.280 1.00 15.00 H new ATOM 0 HD2 PHE A 12 -14.231 -2.654 -0.857 1.00 15.00 H new ATOM 0 HE1 PHE A 12 -15.640 -4.941 3.264 1.00 15.00 H new ATOM 0 HE2 PHE A 12 -14.848 -1.340 1.124 1.00 15.00 H new ATOM 0 HZ PHE A 12 -15.554 -2.480 3.188 1.00 15.00 H new ATOM 21 N LEU A 13 -10.687 -5.237 -2.040 1.00 15.00 N ATOM 22 CA LEU A 13 -9.642 -4.276 -2.368 1.00 15.00 C ATOM 23 C LEU A 13 -9.558 -4.081 -3.872 1.00 15.00 C ATOM 24 O LEU A 13 -9.689 -5.046 -4.629 1.00 15.00 O ATOM 25 CB LEU A 13 -8.273 -4.732 -1.846 1.00 15.00 C ATOM 26 CG LEU A 13 -8.043 -4.582 -0.341 1.00 15.00 C ATOM 27 CD1 LEU A 13 -8.726 -5.697 0.429 1.00 15.00 C ATOM 28 CD2 LEU A 13 -6.555 -4.557 -0.039 1.00 15.00 C ATOM 0 H LEU A 13 -10.550 -6.162 -2.447 1.00 15.00 H new ATOM 0 HA LEU A 13 -9.904 -3.335 -1.885 1.00 15.00 H new ATOM 0 HB2 LEU A 13 -8.136 -5.780 -2.111 1.00 15.00 H new ATOM 0 HB3 LEU A 13 -7.501 -4.168 -2.369 1.00 15.00 H new ATOM 0 HG LEU A 13 -8.482 -3.637 -0.020 1.00 15.00 H new ATOM 0 HD11 LEU A 13 -8.546 -5.566 1.496 1.00 15.00 H new ATOM 0 HD12 LEU A 13 -9.798 -5.669 0.236 1.00 15.00 H new ATOM 0 HD13 LEU A 13 -8.325 -6.659 0.109 1.00 15.00 H new ATOM 0 HD21 LEU A 13 -6.403 -4.450 1.035 1.00 15.00 H new ATOM 0 HD22 LEU A 13 -6.099 -5.487 -0.379 1.00 15.00 H new ATOM 0 HD23 LEU A 13 -6.093 -3.716 -0.556 1.00 15.00 H new ATOM 40 N PRO A 14 -9.344 -2.839 -4.328 1.00 15.00 N ATOM 41 CA PRO A 14 -8.999 -2.536 -5.710 1.00 15.00 C ATOM 42 C PRO A 14 -7.872 -3.347 -6.263 1.00 15.00 C ATOM 43 O PRO A 14 -6.954 -3.784 -5.569 1.00 15.00 O ATOM 44 CB PRO A 14 -8.595 -1.100 -5.662 1.00 15.00 C ATOM 45 CG PRO A 14 -9.525 -0.566 -4.701 1.00 15.00 C ATOM 46 CD PRO A 14 -9.485 -1.573 -3.573 1.00 15.00 C ATOM 0 HA PRO A 14 -9.842 -2.762 -6.364 1.00 15.00 H new ATOM 0 HB2 PRO A 14 -7.560 -0.977 -5.342 1.00 15.00 H new ATOM 0 HB3 PRO A 14 -8.688 -0.616 -6.634 1.00 15.00 H new ATOM 0 HG2 PRO A 14 -9.227 0.427 -4.363 1.00 15.00 H new ATOM 0 HG3 PRO A 14 -10.527 -0.473 -5.121 1.00 15.00 H new ATOM 0 HD2 PRO A 14 -8.648 -1.401 -2.896 1.00 15.00 H new ATOM 0 HD3 PRO A 14 -10.392 -1.552 -2.969 1.00 15.00 H new ATOM 54 N LYS A 15 -7.982 -3.502 -7.536 1.00 15.00 N ATOM 55 CA LYS A 15 -7.105 -4.384 -8.301 1.00 15.00 C ATOM 56 C LYS A 15 -5.653 -3.938 -8.183 1.00 15.00 C ATOM 57 O LYS A 15 -5.309 -2.816 -8.544 1.00 15.00 O ATOM 58 CB LYS A 15 -7.511 -4.430 -9.777 1.00 15.00 C ATOM 59 CG LYS A 15 -8.832 -5.140 -10.038 1.00 15.00 C ATOM 60 CD LYS A 15 -10.030 -4.222 -9.853 1.00 15.00 C ATOM 61 CE LYS A 15 -10.067 -3.128 -10.910 1.00 15.00 C ATOM 62 NZ LYS A 15 -10.090 -3.684 -12.291 1.00 15.00 N1+ ATOM 0 H LYS A 15 -8.684 -3.025 -8.102 1.00 15.00 H new ATOM 0 HA LYS A 15 -7.206 -5.385 -7.882 1.00 15.00 H new ATOM 0 HB2 LYS A 15 -7.578 -3.410 -10.156 1.00 15.00 H new ATOM 0 HB3 LYS A 15 -6.725 -4.929 -10.343 1.00 15.00 H new ATOM 0 HG2 LYS A 15 -8.834 -5.536 -11.054 1.00 15.00 H new ATOM 0 HG3 LYS A 15 -8.923 -5.992 -9.364 1.00 15.00 H new ATOM 0 HD2 LYS A 15 -10.948 -4.807 -9.902 1.00 15.00 H new ATOM 0 HD3 LYS A 15 -9.993 -3.770 -8.862 1.00 15.00 H new ATOM 0 HE2 LYS A 15 -10.948 -2.505 -10.756 1.00 15.00 H new ATOM 0 HE3 LYS A 15 -9.196 -2.483 -10.794 1.00 15.00 H new ATOM 0 HZ1 LYS A 15 -10.384 -2.943 -12.959 1.00 15.00 H new ATOM 0 HZ2 LYS A 15 -9.140 -4.022 -12.545 1.00 15.00 H new ATOM 0 HZ3 LYS A 15 -10.762 -4.476 -12.335 1.00 15.00 H new ATOM 76 N GLY A 16 -4.813 -4.819 -7.656 1.00 15.00 N ATOM 77 CA GLY A 16 -3.400 -4.519 -7.517 1.00 15.00 C ATOM 78 C GLY A 16 -3.080 -3.788 -6.228 1.00 15.00 C ATOM 79 O GLY A 16 -1.943 -3.372 -6.014 1.00 15.00 O ATOM 0 H GLY A 16 -5.087 -5.742 -7.320 1.00 15.00 H new ATOM 0 HA2 GLY A 16 -2.830 -5.448 -7.554 1.00 15.00 H new ATOM 0 HA3 GLY A 16 -3.077 -3.913 -8.363 1.00 15.00 H new ATOM 83 N TRP A 17 -4.076 -3.621 -5.374 1.00 15.00 N ATOM 84 CA TRP A 17 -3.863 -3.006 -4.072 1.00 15.00 C ATOM 85 C TRP A 17 -3.576 -4.067 -3.028 1.00 15.00 C ATOM 86 O TRP A 17 -4.364 -4.990 -2.827 1.00 15.00 O ATOM 87 CB TRP A 17 -5.068 -2.177 -3.658 1.00 15.00 C ATOM 88 CG TRP A 17 -5.109 -0.832 -4.307 1.00 15.00 C ATOM 89 CD1 TRP A 17 -5.447 -0.548 -5.599 1.00 15.00 C ATOM 90 CD2 TRP A 17 -4.785 0.417 -3.690 1.00 15.00 C ATOM 91 NE1 TRP A 17 -5.393 0.804 -5.809 1.00 15.00 N ATOM 92 CE2 TRP A 17 -4.975 1.420 -4.658 1.00 15.00 C ATOM 93 CE3 TRP A 17 -4.360 0.786 -2.410 1.00 15.00 C ATOM 94 CZ2 TRP A 17 -4.755 2.767 -4.385 1.00 15.00 C ATOM 95 CZ3 TRP A 17 -4.139 2.124 -2.142 1.00 15.00 C ATOM 96 CH2 TRP A 17 -4.337 3.100 -3.126 1.00 15.00 C ATOM 0 H TRP A 17 -5.039 -3.902 -5.557 1.00 15.00 H new ATOM 0 HA TRP A 17 -3.001 -2.343 -4.149 1.00 15.00 H new ATOM 0 HB2 TRP A 17 -5.979 -2.722 -3.908 1.00 15.00 H new ATOM 0 HB3 TRP A 17 -5.059 -2.051 -2.575 1.00 15.00 H new ATOM 0 HD1 TRP A 17 -5.717 -1.281 -6.345 1.00 15.00 H new ATOM 0 HE1 TRP A 17 -5.626 1.277 -6.682 1.00 15.00 H new ATOM 0 HE3 TRP A 17 -4.207 0.039 -1.645 1.00 15.00 H new ATOM 0 HZ2 TRP A 17 -4.909 3.523 -5.141 1.00 15.00 H new ATOM 0 HZ3 TRP A 17 -3.808 2.421 -1.158 1.00 15.00 H new ATOM 0 HH2 TRP A 17 -4.156 4.137 -2.886 1.00 15.00 H new ATOM 107 N GLU A 18 -2.452 -3.918 -2.358 1.00 15.00 N ATOM 108 CA GLU A 18 -1.988 -4.920 -1.420 1.00 15.00 C ATOM 109 C GLU A 18 -1.733 -4.341 -0.046 1.00 15.00 C ATOM 110 O GLU A 18 -1.338 -3.191 0.091 1.00 15.00 O ATOM 111 CB GLU A 18 -0.714 -5.557 -1.940 1.00 15.00 C ATOM 112 CG GLU A 18 -0.965 -6.708 -2.885 1.00 15.00 C ATOM 113 CD GLU A 18 -1.871 -7.763 -2.285 1.00 15.00 C ATOM 114 OE1 GLU A 18 -1.477 -8.389 -1.277 1.00 15.00 O ATOM 115 OE2 GLU A 18 -2.981 -7.969 -2.808 1.00 15.00 O1- ATOM 0 H GLU A 18 -1.839 -3.107 -2.446 1.00 15.00 H new ATOM 0 HA GLU A 18 -2.775 -5.668 -1.326 1.00 15.00 H new ATOM 0 HB2 GLU A 18 -0.119 -4.800 -2.451 1.00 15.00 H new ATOM 0 HB3 GLU A 18 -0.122 -5.911 -1.096 1.00 15.00 H new ATOM 0 HG2 GLU A 18 -1.413 -6.329 -3.804 1.00 15.00 H new ATOM 0 HG3 GLU A 18 -0.013 -7.164 -3.159 1.00 15.00 H new ATOM 122 N VAL A 19 -1.916 -5.172 0.958 1.00 15.00 N ATOM 123 CA VAL A 19 -1.680 -4.779 2.342 1.00 15.00 C ATOM 124 C VAL A 19 -0.582 -5.634 2.951 1.00 15.00 C ATOM 125 O VAL A 19 -0.786 -6.816 3.230 1.00 15.00 O ATOM 126 CB VAL A 19 -2.941 -4.921 3.218 1.00 15.00 C ATOM 127 CG1 VAL A 19 -2.739 -4.236 4.565 1.00 15.00 C ATOM 128 CG2 VAL A 19 -4.163 -4.375 2.504 1.00 15.00 C ATOM 0 H VAL A 19 -2.231 -6.136 0.845 1.00 15.00 H new ATOM 0 HA VAL A 19 -1.388 -3.729 2.320 1.00 15.00 H new ATOM 0 HB VAL A 19 -3.111 -5.982 3.401 1.00 15.00 H new ATOM 0 HG11 VAL A 19 -3.640 -4.347 5.169 1.00 15.00 H new ATOM 0 HG12 VAL A 19 -1.896 -4.694 5.083 1.00 15.00 H new ATOM 0 HG13 VAL A 19 -2.536 -3.177 4.408 1.00 15.00 H new ATOM 0 HG21 VAL A 19 -5.039 -4.487 3.144 1.00 15.00 H new ATOM 0 HG22 VAL A 19 -4.011 -3.319 2.279 1.00 15.00 H new ATOM 0 HG23 VAL A 19 -4.318 -4.925 1.576 1.00 15.00 H new ATOM 138 N ARG A 20 0.583 -5.045 3.149 1.00 15.00 N ATOM 139 CA ARG A 20 1.682 -5.753 3.773 1.00 15.00 C ATOM 140 C ARG A 20 2.061 -5.062 5.075 1.00 15.00 C ATOM 141 O ARG A 20 2.063 -3.841 5.150 1.00 15.00 O ATOM 142 CB ARG A 20 2.895 -5.819 2.834 1.00 15.00 C ATOM 143 CG ARG A 20 3.921 -6.855 3.268 1.00 15.00 C ATOM 144 CD ARG A 20 5.289 -6.588 2.668 1.00 15.00 C ATOM 145 NE ARG A 20 5.305 -6.698 1.207 1.00 15.00 N ATOM 146 CZ ARG A 20 6.190 -6.071 0.427 1.00 15.00 C ATOM 147 NH1 ARG A 20 7.085 -5.252 0.966 1.00 15.00 N1+ ATOM 148 NH2 ARG A 20 6.182 -6.267 -0.886 1.00 15.00 N ATOM 0 H ARG A 20 0.791 -4.081 2.887 1.00 15.00 H new ATOM 0 HA ARG A 20 1.364 -6.774 3.985 1.00 15.00 H new ATOM 0 HB2 ARG A 20 2.555 -6.052 1.825 1.00 15.00 H new ATOM 0 HB3 ARG A 20 3.370 -4.839 2.792 1.00 15.00 H new ATOM 0 HG2 ARG A 20 3.996 -6.857 4.355 1.00 15.00 H new ATOM 0 HG3 ARG A 20 3.582 -7.847 2.970 1.00 15.00 H new ATOM 0 HD2 ARG A 20 5.617 -5.589 2.955 1.00 15.00 H new ATOM 0 HD3 ARG A 20 6.007 -7.292 3.088 1.00 15.00 H new ATOM 0 HE ARG A 20 4.601 -7.286 0.761 1.00 15.00 H new ATOM 0 HH11 ARG A 20 7.097 -5.102 1.975 1.00 15.00 H new ATOM 0 HH12 ARG A 20 7.761 -4.773 0.371 1.00 15.00 H new ATOM 0 HH21 ARG A 20 5.498 -6.898 -1.303 1.00 15.00 H new ATOM 0 HH22 ARG A 20 6.860 -5.786 -1.478 1.00 15.00 H new ATOM 162 N HIS A 21 2.372 -5.841 6.096 1.00 15.00 N ATOM 163 CA HIS A 21 2.818 -5.293 7.373 1.00 15.00 C ATOM 164 C HIS A 21 4.343 -5.235 7.367 1.00 15.00 C ATOM 165 O HIS A 21 5.006 -6.273 7.325 1.00 15.00 O ATOM 166 CB HIS A 21 2.346 -6.184 8.530 1.00 15.00 C ATOM 167 CG HIS A 21 1.550 -5.526 9.638 1.00 15.00 C ATOM 168 ND1 HIS A 21 1.176 -6.242 10.756 1.00 15.00 N ATOM 169 CD2 HIS A 21 1.048 -4.262 9.834 1.00 15.00 C ATOM 170 CE1 HIS A 21 0.495 -5.474 11.578 1.00 15.00 C ATOM 171 NE2 HIS A 21 0.403 -4.274 11.048 1.00 15.00 N ATOM 0 H HIS A 21 2.325 -6.860 6.069 1.00 15.00 H new ATOM 0 HA HIS A 21 2.399 -4.296 7.509 1.00 15.00 H new ATOM 0 HB2 HIS A 21 1.739 -6.987 8.111 1.00 15.00 H new ATOM 0 HB3 HIS A 21 3.225 -6.649 8.977 1.00 15.00 H new ATOM 0 HD1 HIS A 21 1.396 -7.224 10.921 1.00 15.00 H new ATOM 0 HD2 HIS A 21 1.142 -3.421 9.163 1.00 15.00 H new ATOM 0 HE1 HIS A 21 0.081 -5.778 12.528 1.00 15.00 H new ATOM 180 N ALA A 22 4.892 -4.032 7.354 1.00 15.00 N ATOM 181 CA ALA A 22 6.334 -3.840 7.383 1.00 15.00 C ATOM 182 C ALA A 22 6.900 -4.339 8.709 1.00 15.00 C ATOM 183 O ALA A 22 6.150 -4.501 9.670 1.00 15.00 O ATOM 184 CB ALA A 22 6.663 -2.368 7.164 1.00 15.00 C ATOM 0 H ALA A 22 4.355 -3.165 7.323 1.00 15.00 H new ATOM 0 HA ALA A 22 6.794 -4.417 6.580 1.00 15.00 H new ATOM 0 HB1 ALA A 22 7.744 -2.229 7.187 1.00 15.00 H new ATOM 0 HB2 ALA A 22 6.276 -2.049 6.196 1.00 15.00 H new ATOM 0 HB3 ALA A 22 6.204 -1.771 7.952 1.00 15.00 H new ATOM 190 N PRO A 23 8.221 -4.593 8.787 1.00 15.00 N ATOM 191 CA PRO A 23 8.858 -5.129 10.000 1.00 15.00 C ATOM 192 C PRO A 23 8.624 -4.267 11.243 1.00 15.00 C ATOM 193 O PRO A 23 8.784 -4.736 12.369 1.00 15.00 O ATOM 194 CB PRO A 23 10.353 -5.172 9.652 1.00 15.00 C ATOM 195 CG PRO A 23 10.505 -4.328 8.431 1.00 15.00 C ATOM 196 CD PRO A 23 9.197 -4.412 7.700 1.00 15.00 C ATOM 0 HA PRO A 23 8.439 -6.101 10.258 1.00 15.00 H new ATOM 0 HB2 PRO A 23 10.958 -4.786 10.473 1.00 15.00 H new ATOM 0 HB3 PRO A 23 10.683 -6.194 9.466 1.00 15.00 H new ATOM 0 HG2 PRO A 23 10.737 -3.297 8.697 1.00 15.00 H new ATOM 0 HG3 PRO A 23 11.323 -4.688 7.808 1.00 15.00 H new ATOM 0 HD2 PRO A 23 8.997 -3.508 7.125 1.00 15.00 H new ATOM 0 HD3 PRO A 23 9.179 -5.246 6.999 1.00 15.00 H new ATOM 204 N ASN A 24 8.248 -3.009 11.039 1.00 15.00 N ATOM 205 CA ASN A 24 7.988 -2.101 12.145 1.00 15.00 C ATOM 206 C ASN A 24 6.598 -2.360 12.701 1.00 15.00 C ATOM 207 O ASN A 24 6.226 -1.850 13.759 1.00 15.00 O ATOM 208 CB ASN A 24 8.134 -0.634 11.711 1.00 15.00 C ATOM 209 CG ASN A 24 7.045 -0.170 10.757 1.00 15.00 C ATOM 210 OD1 ASN A 24 6.492 -0.955 9.986 1.00 15.00 O ATOM 211 ND2 ASN A 24 6.737 1.117 10.801 1.00 15.00 N ATOM 0 H ASN A 24 8.117 -2.596 10.115 1.00 15.00 H new ATOM 0 HA ASN A 24 8.727 -2.285 12.925 1.00 15.00 H new ATOM 0 HB2 ASN A 24 8.124 0.001 12.597 1.00 15.00 H new ATOM 0 HB3 ASN A 24 9.105 -0.500 11.234 1.00 15.00 H new ATOM 0 HD21 ASN A 24 6.018 1.491 10.182 1.00 15.00 H new ATOM 0 HD22 ASN A 24 7.219 1.735 11.454 1.00 15.00 H new ATOM 218 N GLY A 25 5.833 -3.150 11.958 1.00 15.00 N ATOM 219 CA GLY A 25 4.510 -3.523 12.382 1.00 15.00 C ATOM 220 C GLY A 25 3.434 -2.616 11.822 1.00 15.00 C ATOM 221 O GLY A 25 2.375 -2.453 12.425 1.00 15.00 O ATOM 0 H GLY A 25 6.116 -3.540 11.059 1.00 15.00 H new ATOM 0 HA2 GLY A 25 4.311 -4.549 12.073 1.00 15.00 H new ATOM 0 HA3 GLY A 25 4.464 -3.504 13.471 1.00 15.00 H new ATOM 225 N ARG A 26 3.701 -2.023 10.667 1.00 15.00 N ATOM 226 CA ARG A 26 2.726 -1.167 10.002 1.00 15.00 C ATOM 227 C ARG A 26 2.339 -1.740 8.643 1.00 15.00 C ATOM 228 O ARG A 26 3.198 -2.144 7.869 1.00 15.00 O ATOM 229 CB ARG A 26 3.285 0.251 9.825 1.00 15.00 C ATOM 230 CG ARG A 26 3.314 1.061 11.112 1.00 15.00 C ATOM 231 CD ARG A 26 1.915 1.482 11.534 1.00 15.00 C ATOM 232 NE ARG A 26 1.286 2.353 10.541 1.00 15.00 N ATOM 233 CZ ARG A 26 -0.033 2.474 10.371 1.00 15.00 C ATOM 234 NH1 ARG A 26 -0.875 1.800 11.148 1.00 15.00 N1+ ATOM 235 NH2 ARG A 26 -0.505 3.282 9.431 1.00 15.00 N ATOM 0 H ARG A 26 4.586 -2.119 10.169 1.00 15.00 H new ATOM 0 HA ARG A 26 1.836 -1.123 10.630 1.00 15.00 H new ATOM 0 HB2 ARG A 26 4.296 0.186 9.424 1.00 15.00 H new ATOM 0 HB3 ARG A 26 2.683 0.780 9.086 1.00 15.00 H new ATOM 0 HG2 ARG A 26 3.773 0.471 11.905 1.00 15.00 H new ATOM 0 HG3 ARG A 26 3.935 1.946 10.973 1.00 15.00 H new ATOM 0 HD2 ARG A 26 1.298 0.596 11.682 1.00 15.00 H new ATOM 0 HD3 ARG A 26 1.965 2.000 12.492 1.00 15.00 H new ATOM 0 HE ARG A 26 1.896 2.905 9.938 1.00 15.00 H new ATOM 0 HH11 ARG A 26 -0.515 1.186 11.879 1.00 15.00 H new ATOM 0 HH12 ARG A 26 -1.881 1.896 11.013 1.00 15.00 H new ATOM 0 HH21 ARG A 26 0.139 3.809 8.841 1.00 15.00 H new ATOM 0 HH22 ARG A 26 -1.512 3.377 9.298 1.00 15.00 H new ATOM 249 N PRO A 27 1.038 -1.733 8.318 1.00 15.00 N ATOM 250 CA PRO A 27 0.560 -2.149 7.006 1.00 15.00 C ATOM 251 C PRO A 27 0.535 -0.992 6.020 1.00 15.00 C ATOM 252 O PRO A 27 -0.169 0.002 6.191 1.00 15.00 O ATOM 253 CB PRO A 27 -0.888 -2.562 7.292 1.00 15.00 C ATOM 254 CG PRO A 27 -1.298 -1.646 8.397 1.00 15.00 C ATOM 255 CD PRO A 27 -0.068 -1.501 9.251 1.00 15.00 C ATOM 0 HA PRO A 27 1.191 -2.923 6.569 1.00 15.00 H new ATOM 0 HB2 PRO A 27 -1.521 -2.440 6.413 1.00 15.00 H new ATOM 0 HB3 PRO A 27 -0.956 -3.608 7.591 1.00 15.00 H new ATOM 0 HG2 PRO A 27 -1.627 -0.682 8.010 1.00 15.00 H new ATOM 0 HG3 PRO A 27 -2.129 -2.061 8.967 1.00 15.00 H new ATOM 0 HD2 PRO A 27 -0.009 -0.510 9.702 1.00 15.00 H new ATOM 0 HD3 PRO A 27 -0.061 -2.224 10.067 1.00 15.00 H new ATOM 263 N PHE A 28 1.377 -1.126 5.019 1.00 15.00 N ATOM 264 CA PHE A 28 1.473 -0.160 3.955 1.00 15.00 C ATOM 265 C PHE A 28 0.788 -0.718 2.721 1.00 15.00 C ATOM 266 O PHE A 28 1.111 -1.814 2.252 1.00 15.00 O ATOM 267 CB PHE A 28 2.945 0.216 3.681 1.00 15.00 C ATOM 268 CG PHE A 28 3.880 -0.941 3.383 1.00 15.00 C ATOM 269 CD1 PHE A 28 4.053 -1.975 4.291 1.00 15.00 C ATOM 270 CD2 PHE A 28 4.598 -0.983 2.197 1.00 15.00 C ATOM 271 CE1 PHE A 28 4.912 -3.020 4.024 1.00 15.00 C ATOM 272 CE2 PHE A 28 5.462 -2.029 1.933 1.00 15.00 C ATOM 273 CZ PHE A 28 5.619 -3.045 2.845 1.00 15.00 C ATOM 0 H PHE A 28 2.017 -1.914 4.923 1.00 15.00 H new ATOM 0 HA PHE A 28 0.968 0.761 4.247 1.00 15.00 H new ATOM 0 HB2 PHE A 28 2.973 0.906 2.838 1.00 15.00 H new ATOM 0 HB3 PHE A 28 3.329 0.755 4.547 1.00 15.00 H new ATOM 0 HD1 PHE A 28 3.506 -1.961 5.222 1.00 15.00 H new ATOM 0 HD2 PHE A 28 4.481 -0.191 1.473 1.00 15.00 H new ATOM 0 HE1 PHE A 28 5.030 -3.819 4.741 1.00 15.00 H new ATOM 0 HE2 PHE A 28 6.016 -2.048 1.006 1.00 15.00 H new ATOM 0 HZ PHE A 28 6.296 -3.861 2.636 1.00 15.00 H new ATOM 283 N PHE A 29 -0.167 0.033 2.210 1.00 15.00 N ATOM 284 CA PHE A 29 -0.984 -0.421 1.110 1.00 15.00 C ATOM 285 C PHE A 29 -0.330 -0.024 -0.196 1.00 15.00 C ATOM 286 O PHE A 29 -0.184 1.161 -0.508 1.00 15.00 O ATOM 287 CB PHE A 29 -2.400 0.159 1.196 1.00 15.00 C ATOM 288 CG PHE A 29 -3.120 -0.160 2.481 1.00 15.00 C ATOM 289 CD1 PHE A 29 -2.694 0.369 3.691 1.00 15.00 C ATOM 290 CD2 PHE A 29 -4.221 -0.998 2.476 1.00 15.00 C ATOM 291 CE1 PHE A 29 -3.351 0.064 4.868 1.00 15.00 C ATOM 292 CE2 PHE A 29 -4.880 -1.307 3.650 1.00 15.00 C ATOM 293 CZ PHE A 29 -4.445 -0.777 4.845 1.00 15.00 C ATOM 0 H PHE A 29 -0.395 0.969 2.545 1.00 15.00 H new ATOM 0 HA PHE A 29 -1.068 -1.507 1.161 1.00 15.00 H new ATOM 0 HB2 PHE A 29 -2.345 1.242 1.082 1.00 15.00 H new ATOM 0 HB3 PHE A 29 -2.987 -0.220 0.360 1.00 15.00 H new ATOM 0 HD1 PHE A 29 -1.838 1.027 3.713 1.00 15.00 H new ATOM 0 HD2 PHE A 29 -4.569 -1.416 1.543 1.00 15.00 H new ATOM 0 HE1 PHE A 29 -3.009 0.483 5.803 1.00 15.00 H new ATOM 0 HE2 PHE A 29 -5.737 -1.964 3.631 1.00 15.00 H new ATOM 0 HZ PHE A 29 -4.960 -1.019 5.763 1.00 15.00 H new ATOM 303 N ILE A 30 0.094 -1.025 -0.936 1.00 15.00 N ATOM 304 CA ILE A 30 0.807 -0.801 -2.168 1.00 15.00 C ATOM 305 C ILE A 30 -0.135 -0.835 -3.346 1.00 15.00 C ATOM 306 O ILE A 30 -0.942 -1.754 -3.492 1.00 15.00 O ATOM 307 CB ILE A 30 1.901 -1.855 -2.408 1.00 15.00 C ATOM 308 CG1 ILE A 30 2.743 -2.044 -1.160 1.00 15.00 C ATOM 309 CG2 ILE A 30 2.786 -1.422 -3.570 1.00 15.00 C ATOM 310 CD1 ILE A 30 3.692 -3.222 -1.231 1.00 15.00 C ATOM 0 H ILE A 30 -0.046 -2.008 -0.701 1.00 15.00 H new ATOM 0 HA ILE A 30 1.271 0.181 -2.075 1.00 15.00 H new ATOM 0 HB ILE A 30 1.424 -2.805 -2.651 1.00 15.00 H new ATOM 0 HG12 ILE A 30 3.319 -1.136 -0.982 1.00 15.00 H new ATOM 0 HG13 ILE A 30 2.081 -2.175 -0.304 1.00 15.00 H new ATOM 0 HG21 ILE A 30 3.560 -2.171 -3.737 1.00 15.00 H new ATOM 0 HG22 ILE A 30 2.180 -1.319 -4.470 1.00 15.00 H new ATOM 0 HG23 ILE A 30 3.252 -0.465 -3.335 1.00 15.00 H new ATOM 0 HD11 ILE A 30 4.258 -3.290 -0.302 1.00 15.00 H new ATOM 0 HD12 ILE A 30 3.122 -4.140 -1.377 1.00 15.00 H new ATOM 0 HD13 ILE A 30 4.380 -3.085 -2.065 1.00 15.00 H new ATOM 322 N ASP A 31 -0.015 0.168 -4.176 1.00 15.00 N ATOM 323 CA ASP A 31 -0.661 0.171 -5.471 1.00 15.00 C ATOM 324 C ASP A 31 0.311 -0.386 -6.491 1.00 15.00 C ATOM 325 O ASP A 31 1.297 0.265 -6.864 1.00 15.00 O ATOM 326 CB ASP A 31 -1.121 1.570 -5.877 1.00 15.00 C ATOM 327 CG ASP A 31 -1.261 1.711 -7.380 1.00 15.00 C ATOM 328 OD1 ASP A 31 -2.034 0.947 -7.993 1.00 15.00 O ATOM 329 OD2 ASP A 31 -0.571 2.574 -7.959 1.00 15.00 O1- ATOM 0 H ASP A 31 0.531 1.006 -3.978 1.00 15.00 H new ATOM 0 HA ASP A 31 -1.556 -0.450 -5.421 1.00 15.00 H new ATOM 0 HB2 ASP A 31 -2.078 1.789 -5.402 1.00 15.00 H new ATOM 0 HB3 ASP A 31 -0.407 2.307 -5.509 1.00 15.00 H new ATOM 334 N HIS A 32 0.045 -1.611 -6.901 1.00 15.00 N ATOM 335 CA HIS A 32 0.948 -2.357 -7.757 1.00 15.00 C ATOM 336 C HIS A 32 0.747 -1.977 -9.220 1.00 15.00 C ATOM 337 O HIS A 32 1.439 -2.483 -10.102 1.00 15.00 O ATOM 338 CB HIS A 32 0.732 -3.868 -7.545 1.00 15.00 C ATOM 339 CG HIS A 32 1.133 -4.355 -6.172 1.00 15.00 C ATOM 340 ND1 HIS A 32 1.820 -5.529 -5.941 1.00 15.00 N ATOM 341 CD2 HIS A 32 0.938 -3.810 -4.946 1.00 15.00 C ATOM 342 CE1 HIS A 32 2.023 -5.669 -4.635 1.00 15.00 C ATOM 343 NE2 HIS A 32 1.496 -4.643 -4.021 1.00 15.00 N ATOM 0 H HIS A 32 -0.804 -2.118 -6.650 1.00 15.00 H new ATOM 0 HA HIS A 32 1.975 -2.108 -7.491 1.00 15.00 H new ATOM 0 HB2 HIS A 32 -0.320 -4.102 -7.710 1.00 15.00 H new ATOM 0 HB3 HIS A 32 1.302 -4.416 -8.295 1.00 15.00 H new ATOM 0 HD1 HIS A 32 2.124 -6.186 -6.659 1.00 15.00 H new ATOM 0 HD2 HIS A 32 0.430 -2.880 -4.738 1.00 15.00 H new ATOM 0 HE1 HIS A 32 2.537 -6.492 -4.161 1.00 15.00 H new ATOM 352 N ASN A 33 -0.198 -1.074 -9.474 1.00 15.00 N ATOM 353 CA ASN A 33 -0.485 -0.637 -10.836 1.00 15.00 C ATOM 354 C ASN A 33 0.365 0.572 -11.211 1.00 15.00 C ATOM 355 O ASN A 33 0.997 0.599 -12.269 1.00 15.00 O ATOM 356 CB ASN A 33 -1.965 -0.280 -11.009 1.00 15.00 C ATOM 357 CG ASN A 33 -2.901 -1.332 -10.451 1.00 15.00 C ATOM 358 OD1 ASN A 33 -3.238 -2.309 -11.124 1.00 15.00 O ATOM 359 ND2 ASN A 33 -3.338 -1.129 -9.219 1.00 15.00 N ATOM 0 H ASN A 33 -0.775 -0.633 -8.757 1.00 15.00 H new ATOM 0 HA ASN A 33 -0.242 -1.470 -11.495 1.00 15.00 H new ATOM 0 HB2 ASN A 33 -2.163 0.672 -10.516 1.00 15.00 H new ATOM 0 HB3 ASN A 33 -2.177 -0.140 -12.069 1.00 15.00 H new ATOM 0 HD21 ASN A 33 -3.980 -1.795 -8.789 1.00 15.00 H new ATOM 0 HD22 ASN A 33 -3.033 -0.307 -8.699 1.00 15.00 H new ATOM 366 N THR A 34 0.368 1.580 -10.348 1.00 15.00 N ATOM 367 CA THR A 34 1.063 2.830 -10.632 1.00 15.00 C ATOM 368 C THR A 34 2.343 2.941 -9.804 1.00 15.00 C ATOM 369 O THR A 34 3.028 3.967 -9.834 1.00 15.00 O ATOM 370 CB THR A 34 0.153 4.039 -10.334 1.00 15.00 C ATOM 371 OG1 THR A 34 -1.219 3.670 -10.533 1.00 15.00 O ATOM 372 CG2 THR A 34 0.496 5.219 -11.233 1.00 15.00 C ATOM 0 H THR A 34 -0.104 1.557 -9.444 1.00 15.00 H new ATOM 0 HA THR A 34 1.324 2.831 -11.690 1.00 15.00 H new ATOM 0 HB THR A 34 0.311 4.338 -9.298 1.00 15.00 H new ATOM 0 HG1 THR A 34 -1.542 3.176 -9.751 1.00 15.00 H new ATOM 0 HG21 THR A 34 -0.161 6.057 -11.001 1.00 15.00 H new ATOM 0 HG22 THR A 34 1.532 5.514 -11.067 1.00 15.00 H new ATOM 0 HG23 THR A 34 0.363 4.932 -12.276 1.00 15.00 H new ATOM 380 N LYS A 35 2.653 1.870 -9.065 1.00 15.00 N ATOM 381 CA LYS A 35 3.861 1.803 -8.233 1.00 15.00 C ATOM 382 C LYS A 35 3.796 2.806 -7.082 1.00 15.00 C ATOM 383 O LYS A 35 4.825 3.180 -6.512 1.00 15.00 O ATOM 384 CB LYS A 35 5.127 2.048 -9.071 1.00 15.00 C ATOM 385 CG LYS A 35 5.611 0.831 -9.854 1.00 15.00 C ATOM 386 CD LYS A 35 4.695 0.475 -11.017 1.00 15.00 C ATOM 387 CE LYS A 35 4.756 1.514 -12.126 1.00 15.00 C ATOM 388 NZ LYS A 35 6.135 1.681 -12.663 1.00 15.00 N1+ ATOM 0 H LYS A 35 2.077 1.029 -9.026 1.00 15.00 H new ATOM 0 HA LYS A 35 3.910 0.798 -7.815 1.00 15.00 H new ATOM 0 HB2 LYS A 35 4.933 2.861 -9.771 1.00 15.00 H new ATOM 0 HB3 LYS A 35 5.927 2.381 -8.410 1.00 15.00 H new ATOM 0 HG2 LYS A 35 6.614 1.024 -10.234 1.00 15.00 H new ATOM 0 HG3 LYS A 35 5.684 -0.023 -9.181 1.00 15.00 H new ATOM 0 HD2 LYS A 35 4.977 -0.499 -11.416 1.00 15.00 H new ATOM 0 HD3 LYS A 35 3.670 0.387 -10.658 1.00 15.00 H new ATOM 0 HE2 LYS A 35 4.086 1.221 -12.934 1.00 15.00 H new ATOM 0 HE3 LYS A 35 4.397 2.471 -11.746 1.00 15.00 H new ATOM 0 HZ1 LYS A 35 6.091 2.134 -13.598 1.00 15.00 H new ATOM 0 HZ2 LYS A 35 6.690 2.277 -12.016 1.00 15.00 H new ATOM 0 HZ3 LYS A 35 6.589 0.749 -12.750 1.00 15.00 H new ATOM 402 N THR A 36 2.586 3.180 -6.692 1.00 15.00 N ATOM 403 CA THR A 36 2.404 4.198 -5.662 1.00 15.00 C ATOM 404 C THR A 36 2.119 3.539 -4.317 1.00 15.00 C ATOM 405 O THR A 36 1.586 2.440 -4.269 1.00 15.00 O ATOM 406 CB THR A 36 1.278 5.196 -6.017 1.00 15.00 C ATOM 407 OG1 THR A 36 0.032 4.516 -6.225 1.00 15.00 O ATOM 408 CG2 THR A 36 1.638 5.990 -7.264 1.00 15.00 C ATOM 0 H THR A 36 1.719 2.798 -7.069 1.00 15.00 H new ATOM 0 HA THR A 36 3.332 4.766 -5.600 1.00 15.00 H new ATOM 0 HB THR A 36 1.168 5.880 -5.176 1.00 15.00 H new ATOM 0 HG1 THR A 36 0.094 3.958 -7.028 1.00 15.00 H new ATOM 0 HG21 THR A 36 0.833 6.687 -7.497 1.00 15.00 H new ATOM 0 HG22 THR A 36 2.559 6.546 -7.088 1.00 15.00 H new ATOM 0 HG23 THR A 36 1.781 5.307 -8.102 1.00 15.00 H new ATOM 416 N THR A 37 2.513 4.177 -3.229 1.00 15.00 N ATOM 417 CA THR A 37 2.358 3.580 -1.912 1.00 15.00 C ATOM 418 C THR A 37 1.746 4.559 -0.912 1.00 15.00 C ATOM 419 O THR A 37 2.015 5.762 -0.956 1.00 15.00 O ATOM 420 CB THR A 37 3.712 3.074 -1.399 1.00 15.00 C ATOM 421 OG1 THR A 37 4.752 3.985 -1.787 1.00 15.00 O ATOM 422 CG2 THR A 37 4.012 1.685 -1.942 1.00 15.00 C ATOM 0 H THR A 37 2.940 5.103 -3.229 1.00 15.00 H new ATOM 0 HA THR A 37 1.672 2.739 -2.009 1.00 15.00 H new ATOM 0 HB THR A 37 3.668 3.016 -0.311 1.00 15.00 H new ATOM 0 HG1 THR A 37 5.600 3.704 -1.385 1.00 15.00 H new ATOM 0 HG21 THR A 37 4.977 1.347 -1.564 1.00 15.00 H new ATOM 0 HG22 THR A 37 3.234 0.993 -1.620 1.00 15.00 H new ATOM 0 HG23 THR A 37 4.040 1.718 -3.031 1.00 15.00 H new ATOM 430 N THR A 38 0.910 4.033 -0.022 1.00 15.00 N ATOM 431 CA THR A 38 0.201 4.855 0.948 1.00 15.00 C ATOM 432 C THR A 38 -0.059 4.045 2.232 1.00 15.00 C ATOM 433 O THR A 38 -0.166 2.824 2.176 1.00 15.00 O ATOM 434 CB THR A 38 -1.111 5.391 0.328 1.00 15.00 C ATOM 435 OG1 THR A 38 -1.411 6.682 0.862 1.00 15.00 O ATOM 436 CG2 THR A 38 -2.282 4.445 0.567 1.00 15.00 C ATOM 0 H THR A 38 0.708 3.036 0.046 1.00 15.00 H new ATOM 0 HA THR A 38 0.814 5.715 1.218 1.00 15.00 H new ATOM 0 HB THR A 38 -0.961 5.465 -0.749 1.00 15.00 H new ATOM 0 HG1 THR A 38 -2.371 6.744 1.048 1.00 15.00 H new ATOM 0 HG21 THR A 38 -3.183 4.860 0.115 1.00 15.00 H new ATOM 0 HG22 THR A 38 -2.064 3.476 0.118 1.00 15.00 H new ATOM 0 HG23 THR A 38 -2.437 4.322 1.639 1.00 15.00 H new ATOM 444 N TRP A 39 -0.123 4.708 3.389 1.00 15.00 N ATOM 445 CA TRP A 39 -0.203 3.995 4.673 1.00 15.00 C ATOM 446 C TRP A 39 -1.632 3.707 5.071 1.00 15.00 C ATOM 447 O TRP A 39 -1.897 2.859 5.921 1.00 15.00 O ATOM 448 CB TRP A 39 0.402 4.816 5.808 1.00 15.00 C ATOM 449 CG TRP A 39 1.850 5.104 5.669 1.00 15.00 C ATOM 450 CD1 TRP A 39 2.402 6.267 5.239 1.00 15.00 C ATOM 451 CD2 TRP A 39 2.927 4.224 5.986 1.00 15.00 C ATOM 452 NE1 TRP A 39 3.776 6.168 5.263 1.00 15.00 N ATOM 453 CE2 TRP A 39 4.122 4.916 5.723 1.00 15.00 C ATOM 454 CE3 TRP A 39 2.994 2.914 6.470 1.00 15.00 C ATOM 455 CZ2 TRP A 39 5.374 4.338 5.929 1.00 15.00 C ATOM 456 CZ3 TRP A 39 4.232 2.343 6.675 1.00 15.00 C ATOM 457 CH2 TRP A 39 5.408 3.052 6.407 1.00 15.00 C ATOM 0 H TRP A 39 -0.121 5.725 3.467 1.00 15.00 H new ATOM 0 HA TRP A 39 0.349 3.067 4.523 1.00 15.00 H new ATOM 0 HB2 TRP A 39 -0.136 5.761 5.880 1.00 15.00 H new ATOM 0 HB3 TRP A 39 0.241 4.285 6.746 1.00 15.00 H new ATOM 0 HD1 TRP A 39 1.847 7.139 4.925 1.00 15.00 H new ATOM 0 HE1 TRP A 39 4.429 6.901 4.986 1.00 15.00 H new ATOM 0 HE3 TRP A 39 2.092 2.359 6.680 1.00 15.00 H new ATOM 0 HZ2 TRP A 39 6.283 4.882 5.720 1.00 15.00 H new ATOM 0 HZ3 TRP A 39 4.295 1.332 7.049 1.00 15.00 H new ATOM 0 HH2 TRP A 39 6.363 2.577 6.580 1.00 15.00 H new ATOM 468 N GLU A 40 -2.542 4.455 4.501 1.00 15.00 N ATOM 469 CA GLU A 40 -3.888 4.497 5.010 1.00 15.00 C ATOM 470 C GLU A 40 -4.899 3.980 3.990 1.00 15.00 C ATOM 471 O GLU A 40 -4.879 4.356 2.817 1.00 15.00 O ATOM 472 CB GLU A 40 -4.201 5.916 5.539 1.00 15.00 C ATOM 473 CG GLU A 40 -4.163 7.081 4.540 1.00 15.00 C ATOM 474 CD GLU A 40 -3.128 6.963 3.447 1.00 15.00 C ATOM 475 OE1 GLU A 40 -1.918 7.070 3.744 1.00 15.00 O ATOM 476 OE2 GLU A 40 -3.525 6.786 2.280 1.00 15.00 O1- ATOM 0 H GLU A 40 -2.375 5.043 3.684 1.00 15.00 H new ATOM 0 HA GLU A 40 -3.975 3.814 5.855 1.00 15.00 H new ATOM 0 HB2 GLU A 40 -5.194 5.894 5.989 1.00 15.00 H new ATOM 0 HB3 GLU A 40 -3.494 6.138 6.338 1.00 15.00 H new ATOM 0 HG2 GLU A 40 -5.146 7.173 4.078 1.00 15.00 H new ATOM 0 HG3 GLU A 40 -3.982 8.004 5.091 1.00 15.00 H new ATOM 483 N ASP A 41 -5.778 3.106 4.484 1.00 15.00 N ATOM 484 CA ASP A 41 -6.718 2.327 3.670 1.00 15.00 C ATOM 485 C ASP A 41 -7.314 3.116 2.511 1.00 15.00 C ATOM 486 O ASP A 41 -7.765 4.252 2.677 1.00 15.00 O ATOM 487 CB ASP A 41 -7.876 1.817 4.537 1.00 15.00 C ATOM 488 CG ASP A 41 -7.426 1.006 5.728 1.00 15.00 C ATOM 489 OD1 ASP A 41 -7.003 1.608 6.736 1.00 15.00 O1- ATOM 490 OD2 ASP A 41 -7.518 -0.235 5.668 1.00 15.00 O ATOM 0 H ASP A 41 -5.859 2.915 5.483 1.00 15.00 H new ATOM 0 HA ASP A 41 -6.136 1.503 3.257 1.00 15.00 H new ATOM 0 HB2 ASP A 41 -8.459 2.669 4.887 1.00 15.00 H new ATOM 0 HB3 ASP A 41 -8.539 1.208 3.922 1.00 15.00 H new ATOM 495 N PRO A 42 -7.368 2.495 1.319 1.00 15.00 N ATOM 496 CA PRO A 42 -8.062 3.063 0.161 1.00 15.00 C ATOM 497 C PRO A 42 -9.568 3.142 0.406 1.00 15.00 C ATOM 498 O PRO A 42 -10.307 3.742 -0.367 1.00 15.00 O ATOM 499 CB PRO A 42 -7.751 2.079 -0.973 1.00 15.00 C ATOM 500 CG PRO A 42 -7.403 0.802 -0.287 1.00 15.00 C ATOM 501 CD PRO A 42 -6.743 1.197 1.005 1.00 15.00 C ATOM 0 HA PRO A 42 -7.740 4.081 -0.059 1.00 15.00 H new ATOM 0 HB2 PRO A 42 -8.609 1.952 -1.633 1.00 15.00 H new ATOM 0 HB3 PRO A 42 -6.925 2.434 -1.589 1.00 15.00 H new ATOM 0 HG2 PRO A 42 -8.294 0.202 -0.103 1.00 15.00 H new ATOM 0 HG3 PRO A 42 -6.733 0.199 -0.900 1.00 15.00 H new ATOM 0 HD2 PRO A 42 -6.923 0.463 1.790 1.00 15.00 H new ATOM 0 HD3 PRO A 42 -5.662 1.287 0.894 1.00 15.00 H new ATOM 509 N ARG A 43 -10.003 2.515 1.494 1.00 15.00 N ATOM 510 CA ARG A 43 -11.400 2.536 1.906 1.00 15.00 C ATOM 511 C ARG A 43 -11.758 3.906 2.460 1.00 15.00 C ATOM 512 O ARG A 43 -12.930 4.253 2.598 1.00 15.00 O ATOM 513 CB ARG A 43 -11.646 1.466 2.968 1.00 15.00 C ATOM 514 CG ARG A 43 -11.161 0.092 2.553 1.00 15.00 C ATOM 515 CD ARG A 43 -11.391 -0.939 3.648 1.00 15.00 C ATOM 516 NE ARG A 43 -11.023 -2.290 3.221 1.00 15.00 N ATOM 517 CZ ARG A 43 -9.849 -2.871 3.488 1.00 15.00 C ATOM 518 NH1 ARG A 43 -8.898 -2.215 4.142 1.00 15.00 N1+ ATOM 519 NH2 ARG A 43 -9.631 -4.118 3.107 1.00 15.00 N ATOM 0 H ARG A 43 -9.396 1.978 2.114 1.00 15.00 H new ATOM 0 HA ARG A 43 -12.028 2.328 1.039 1.00 15.00 H new ATOM 0 HB2 ARG A 43 -11.145 1.758 3.891 1.00 15.00 H new ATOM 0 HB3 ARG A 43 -12.713 1.417 3.186 1.00 15.00 H new ATOM 0 HG2 ARG A 43 -11.679 -0.218 1.646 1.00 15.00 H new ATOM 0 HG3 ARG A 43 -10.099 0.138 2.313 1.00 15.00 H new ATOM 0 HD2 ARG A 43 -10.809 -0.667 4.529 1.00 15.00 H new ATOM 0 HD3 ARG A 43 -12.440 -0.926 3.942 1.00 15.00 H new ATOM 0 HE ARG A 43 -11.707 -2.823 2.684 1.00 15.00 H new ATOM 0 HH11 ARG A 43 -9.058 -1.255 4.448 1.00 15.00 H new ATOM 0 HH12 ARG A 43 -8.007 -2.671 4.339 1.00 15.00 H new ATOM 0 HH21 ARG A 43 -10.358 -4.634 2.611 1.00 15.00 H new ATOM 0 HH22 ARG A 43 -8.736 -4.564 3.309 1.00 15.00 H new ATOM 533 N LEU A 44 -10.729 4.668 2.798 1.00 15.00 N ATOM 534 CA LEU A 44 -10.907 6.020 3.316 1.00 15.00 C ATOM 535 C LEU A 44 -11.167 6.995 2.187 1.00 15.00 C ATOM 536 O LEU A 44 -11.515 8.154 2.406 1.00 15.00 O ATOM 537 CB LEU A 44 -9.688 6.467 4.126 1.00 15.00 C ATOM 538 CG LEU A 44 -9.359 5.608 5.349 1.00 15.00 C ATOM 539 CD1 LEU A 44 -8.104 6.124 6.036 1.00 15.00 C ATOM 540 CD2 LEU A 44 -10.529 5.587 6.323 1.00 15.00 C ATOM 0 H LEU A 44 -9.756 4.373 2.723 1.00 15.00 H new ATOM 0 HA LEU A 44 -11.773 6.009 3.978 1.00 15.00 H new ATOM 0 HB2 LEU A 44 -8.820 6.478 3.467 1.00 15.00 H new ATOM 0 HB3 LEU A 44 -9.850 7.493 4.457 1.00 15.00 H new ATOM 0 HG LEU A 44 -9.177 4.587 5.013 1.00 15.00 H new ATOM 0 HD11 LEU A 44 -7.883 5.503 6.904 1.00 15.00 H new ATOM 0 HD12 LEU A 44 -7.266 6.086 5.340 1.00 15.00 H new ATOM 0 HD13 LEU A 44 -8.262 7.153 6.357 1.00 15.00 H new ATOM 0 HD21 LEU A 44 -10.274 4.971 7.185 1.00 15.00 H new ATOM 0 HD22 LEU A 44 -10.745 6.603 6.654 1.00 15.00 H new ATOM 0 HD23 LEU A 44 -11.407 5.172 5.828 1.00 15.00 H new ATOM 552 N LYS A 45 -10.983 6.506 0.987 1.00 15.00 N ATOM 553 CA LYS A 45 -11.186 7.295 -0.212 1.00 15.00 C ATOM 554 C LYS A 45 -12.405 6.784 -0.964 1.00 15.00 C ATOM 555 O LYS A 45 -12.240 6.060 -1.959 1.00 15.00 O ATOM 556 CB LYS A 45 -9.946 7.260 -1.120 1.00 15.00 C ATOM 557 CG LYS A 45 -8.860 8.265 -0.740 1.00 15.00 C ATOM 558 CD LYS A 45 -8.096 7.863 0.516 1.00 15.00 C ATOM 559 CE LYS A 45 -7.133 6.711 0.254 1.00 15.00 C ATOM 560 NZ LYS A 45 -6.247 6.456 1.424 1.00 15.00 N1+ ATOM 0 H LYS A 45 -10.687 5.546 0.808 1.00 15.00 H new ATOM 0 HA LYS A 45 -11.352 8.331 0.084 1.00 15.00 H new ATOM 0 HB2 LYS A 45 -9.521 6.257 -1.096 1.00 15.00 H new ATOM 0 HB3 LYS A 45 -10.257 7.450 -2.147 1.00 15.00 H new ATOM 0 HG2 LYS A 45 -8.159 8.367 -1.569 1.00 15.00 H new ATOM 0 HG3 LYS A 45 -9.315 9.243 -0.585 1.00 15.00 H new ATOM 0 HD2 LYS A 45 -7.540 8.722 0.893 1.00 15.00 H new ATOM 0 HD3 LYS A 45 -8.803 7.575 1.294 1.00 15.00 H new ATOM 0 HE2 LYS A 45 -7.699 5.809 0.023 1.00 15.00 H new ATOM 0 HE3 LYS A 45 -6.524 6.938 -0.621 1.00 15.00 H new ATOM 0 HZ1 LYS A 45 -5.252 6.512 1.125 1.00 15.00 H new ATOM 0 HZ2 LYS A 45 -6.428 7.170 2.159 1.00 15.00 H new ATOM 0 HZ3 LYS A 45 -6.441 5.509 1.806 1.00 15.00 H new TER 574 LYS A 45 ATOM 575 N GLN B 112 8.354 9.948 5.497 1.00 15.00 N ATOM 576 CA GLN B 112 7.598 8.676 5.535 1.00 15.00 C ATOM 577 C GLN B 112 7.173 8.254 4.133 1.00 15.00 C ATOM 578 O GLN B 112 6.329 8.892 3.502 1.00 15.00 O ATOM 579 CB GLN B 112 6.378 8.803 6.458 1.00 15.00 C ATOM 580 CG GLN B 112 5.447 9.955 6.107 1.00 15.00 C ATOM 581 CD GLN B 112 4.316 10.109 7.100 1.00 15.00 C ATOM 582 OE1 GLN B 112 3.255 9.501 6.952 1.00 15.00 O ATOM 583 NE2 GLN B 112 4.530 10.926 8.118 1.00 15.00 N ATOM 0 HA GLN B 112 8.253 7.902 5.935 1.00 15.00 H new ATOM 0 HB2 GLN B 112 5.813 7.871 6.425 1.00 15.00 H new ATOM 0 HB3 GLN B 112 6.724 8.930 7.484 1.00 15.00 H new ATOM 0 HG2 GLN B 112 6.020 10.882 6.067 1.00 15.00 H new ATOM 0 HG3 GLN B 112 5.033 9.793 5.112 1.00 15.00 H new ATOM 0 HE21 GLN B 112 5.423 11.411 8.204 1.00 15.00 H new ATOM 0 HE22 GLN B 112 3.802 11.071 8.817 1.00 15.00 H new ATOM 592 N ILE B 113 7.784 7.189 3.642 1.00 15.00 N ATOM 593 CA ILE B 113 7.474 6.659 2.322 1.00 15.00 C ATOM 594 C ILE B 113 7.317 5.141 2.378 1.00 15.00 C ATOM 595 O ILE B 113 8.275 4.420 2.664 1.00 15.00 O ATOM 596 CB ILE B 113 8.550 7.028 1.271 1.00 15.00 C ATOM 597 CG1 ILE B 113 9.956 6.709 1.793 1.00 15.00 C ATOM 598 CG2 ILE B 113 8.439 8.497 0.884 1.00 15.00 C ATOM 599 CD1 ILE B 113 11.040 6.878 0.753 1.00 15.00 C ATOM 0 H ILE B 113 8.505 6.669 4.142 1.00 15.00 H new ATOM 0 HA ILE B 113 6.534 7.116 2.013 1.00 15.00 H new ATOM 0 HB ILE B 113 8.376 6.425 0.380 1.00 15.00 H new ATOM 0 HG12 ILE B 113 10.175 7.356 2.642 1.00 15.00 H new ATOM 0 HG13 ILE B 113 9.974 5.683 2.161 1.00 15.00 H new ATOM 0 HG21 ILE B 113 9.203 8.737 0.145 1.00 15.00 H new ATOM 0 HG22 ILE B 113 7.453 8.688 0.462 1.00 15.00 H new ATOM 0 HG23 ILE B 113 8.582 9.118 1.768 1.00 15.00 H new ATOM 0 HD11 ILE B 113 12.007 6.635 1.193 1.00 15.00 H new ATOM 0 HD12 ILE B 113 10.846 6.211 -0.087 1.00 15.00 H new ATOM 0 HD13 ILE B 113 11.050 7.910 0.402 1.00 15.00 H new ATOM 611 N PRO B 114 6.097 4.632 2.142 1.00 15.00 N ATOM 612 CA PRO B 114 5.844 3.190 2.107 1.00 15.00 C ATOM 613 C PRO B 114 6.610 2.507 0.973 1.00 15.00 C ATOM 614 O PRO B 114 6.539 2.942 -0.177 1.00 15.00 O ATOM 615 CB PRO B 114 4.335 3.078 1.868 1.00 15.00 C ATOM 616 CG PRO B 114 3.777 4.422 2.181 1.00 15.00 C ATOM 617 CD PRO B 114 4.871 5.411 1.903 1.00 15.00 C ATOM 0 HA PRO B 114 6.171 2.701 3.025 1.00 15.00 H new ATOM 0 HB2 PRO B 114 4.122 2.796 0.837 1.00 15.00 H new ATOM 0 HB3 PRO B 114 3.893 2.312 2.506 1.00 15.00 H new ATOM 0 HG2 PRO B 114 2.900 4.631 1.568 1.00 15.00 H new ATOM 0 HG3 PRO B 114 3.459 4.477 3.222 1.00 15.00 H new ATOM 0 HD2 PRO B 114 4.825 5.786 0.880 1.00 15.00 H new ATOM 0 HD3 PRO B 114 4.809 6.276 2.563 1.00 15.00 H new ATOM 625 N PRO B 115 7.383 1.459 1.290 1.00 15.00 N ATOM 626 CA PRO B 115 8.078 0.646 0.278 1.00 15.00 C ATOM 627 C PRO B 115 7.126 0.059 -0.763 1.00 15.00 C ATOM 628 O PRO B 115 6.105 -0.522 -0.410 1.00 15.00 O ATOM 629 CB PRO B 115 8.686 -0.490 1.104 1.00 15.00 C ATOM 630 CG PRO B 115 8.834 0.068 2.473 1.00 15.00 C ATOM 631 CD PRO B 115 7.674 1.002 2.661 1.00 15.00 C ATOM 0 HA PRO B 115 8.798 1.239 -0.285 1.00 15.00 H new ATOM 0 HB2 PRO B 115 8.040 -1.368 1.103 1.00 15.00 H new ATOM 0 HB3 PRO B 115 9.649 -0.802 0.698 1.00 15.00 H new ATOM 0 HG2 PRO B 115 8.824 -0.724 3.222 1.00 15.00 H new ATOM 0 HG3 PRO B 115 9.782 0.595 2.580 1.00 15.00 H new ATOM 0 HD2 PRO B 115 6.818 0.496 3.107 1.00 15.00 H new ATOM 0 HD3 PRO B 115 7.929 1.834 3.317 1.00 15.00 H new ATOM 639 N PRO B 116 7.414 0.243 -2.063 1.00 15.00 N ATOM 640 CA PRO B 116 6.759 -0.413 -3.129 1.00 15.00 C ATOM 641 C PRO B 116 6.648 -1.873 -2.982 1.00 15.00 C ATOM 642 O PRO B 116 7.115 -2.557 -2.070 1.00 15.00 O ATOM 643 CB PRO B 116 7.642 -0.138 -4.368 1.00 15.00 C ATOM 644 CG PRO B 116 8.845 0.467 -3.801 1.00 15.00 C ATOM 645 CD PRO B 116 8.294 1.195 -2.647 1.00 15.00 C ATOM 0 HA PRO B 116 5.736 -0.040 -3.186 1.00 15.00 H new ATOM 0 HB2 PRO B 116 7.871 -1.056 -4.909 1.00 15.00 H new ATOM 0 HB3 PRO B 116 7.149 0.533 -5.072 1.00 15.00 H new ATOM 0 HG2 PRO B 116 9.578 -0.282 -3.501 1.00 15.00 H new ATOM 0 HG3 PRO B 116 9.341 1.133 -4.507 1.00 15.00 H new ATOM 0 HD2 PRO B 116 9.076 1.502 -1.952 1.00 15.00 H new ATOM 0 HD3 PRO B 116 7.767 2.098 -2.953 1.00 15.00 H new ATOM 653 N TYR B 117 6.064 -2.272 -4.001 1.00 15.00 N ATOM 654 CA TYR B 117 5.732 -3.660 -4.253 1.00 15.00 C ATOM 655 C TYR B 117 6.981 -4.427 -4.675 1.00 15.00 C ATOM 656 O TYR B 117 7.836 -3.902 -5.390 1.00 15.00 O ATOM 657 CB TYR B 117 4.645 -3.772 -5.328 1.00 15.00 C ATOM 658 CG TYR B 117 5.145 -3.663 -6.750 1.00 15.00 C ATOM 659 CD1 TYR B 117 5.311 -2.431 -7.361 1.00 15.00 C ATOM 660 CD2 TYR B 117 5.450 -4.805 -7.481 1.00 15.00 C ATOM 661 CE1 TYR B 117 5.768 -2.339 -8.659 1.00 15.00 C ATOM 662 CE2 TYR B 117 5.906 -4.724 -8.775 1.00 15.00 C ATOM 663 CZ TYR B 117 6.065 -3.486 -9.364 1.00 15.00 C ATOM 664 OH TYR B 117 6.526 -3.389 -10.656 1.00 15.00 O ATOM 0 H TYR B 117 5.769 -1.645 -4.749 1.00 15.00 H new ATOM 0 HA TYR B 117 5.344 -4.097 -3.333 1.00 15.00 H new ATOM 0 HB2 TYR B 117 4.134 -4.728 -5.210 1.00 15.00 H new ATOM 0 HB3 TYR B 117 3.904 -2.991 -5.158 1.00 15.00 H new ATOM 0 HD1 TYR B 117 5.079 -1.530 -6.813 1.00 15.00 H new ATOM 0 HD2 TYR B 117 5.326 -5.775 -7.023 1.00 15.00 H new ATOM 0 HE1 TYR B 117 5.893 -1.371 -9.122 1.00 15.00 H new ATOM 0 HE2 TYR B 117 6.138 -5.623 -9.327 1.00 15.00 H new ATOM 0 HH TYR B 117 6.690 -4.287 -11.013 1.00 15.00 H new ATOM 674 N VAL B 118 7.075 -5.664 -4.232 1.00 15.00 N ATOM 675 CA VAL B 118 8.150 -6.554 -4.651 1.00 15.00 C ATOM 676 C VAL B 118 7.540 -7.666 -5.490 1.00 15.00 C ATOM 677 O VAL B 118 8.226 -8.416 -6.187 1.00 15.00 O ATOM 678 CB VAL B 118 8.895 -7.160 -3.437 1.00 15.00 C ATOM 679 CG1 VAL B 118 10.138 -7.918 -3.879 1.00 15.00 C ATOM 680 CG2 VAL B 118 9.261 -6.077 -2.434 1.00 15.00 C ATOM 0 H VAL B 118 6.416 -6.083 -3.576 1.00 15.00 H new ATOM 0 HA VAL B 118 8.880 -5.986 -5.228 1.00 15.00 H new ATOM 0 HB VAL B 118 8.222 -7.867 -2.952 1.00 15.00 H new ATOM 0 HG11 VAL B 118 10.641 -8.333 -3.005 1.00 15.00 H new ATOM 0 HG12 VAL B 118 9.851 -8.727 -4.551 1.00 15.00 H new ATOM 0 HG13 VAL B 118 10.814 -7.238 -4.398 1.00 15.00 H new ATOM 0 HG21 VAL B 118 9.784 -6.525 -1.589 1.00 15.00 H new ATOM 0 HG22 VAL B 118 9.908 -5.342 -2.912 1.00 15.00 H new ATOM 0 HG23 VAL B 118 8.354 -5.587 -2.081 1.00 15.00 H new ATOM 690 N GLU B 119 6.224 -7.733 -5.418 1.00 15.00 N ATOM 691 CA GLU B 119 5.446 -8.743 -6.091 1.00 15.00 C ATOM 692 C GLU B 119 4.464 -8.084 -7.058 1.00 15.00 C ATOM 693 O GLU B 119 3.655 -7.258 -6.652 1.00 15.00 O ATOM 694 CB GLU B 119 4.705 -9.601 -5.050 1.00 15.00 C ATOM 695 CG GLU B 119 3.741 -8.833 -4.130 1.00 15.00 C ATOM 696 CD GLU B 119 4.429 -7.907 -3.128 1.00 15.00 C ATOM 697 OE1 GLU B 119 4.705 -6.738 -3.475 1.00 15.00 O1- ATOM 698 OE2 GLU B 119 4.685 -8.335 -1.982 1.00 15.00 O ATOM 0 H GLU B 119 5.661 -7.074 -4.880 1.00 15.00 H new ATOM 0 HA GLU B 119 6.106 -9.392 -6.667 1.00 15.00 H new ATOM 0 HB2 GLU B 119 4.142 -10.373 -5.574 1.00 15.00 H new ATOM 0 HB3 GLU B 119 5.444 -10.110 -4.431 1.00 15.00 H new ATOM 0 HG2 GLU B 119 3.063 -8.242 -4.746 1.00 15.00 H new ATOM 0 HG3 GLU B 119 3.130 -9.551 -3.583 1.00 15.00 H new ATOM 705 N PRO B 120 4.551 -8.410 -8.355 1.00 15.00 N ATOM 706 CA PRO B 120 3.659 -7.844 -9.378 1.00 15.00 C ATOM 707 C PRO B 120 2.185 -8.025 -9.028 1.00 15.00 C ATOM 708 O PRO B 120 1.510 -7.010 -8.747 1.00 15.00 O ATOM 709 CB PRO B 120 4.017 -8.632 -10.639 1.00 15.00 C ATOM 710 CG PRO B 120 5.412 -9.096 -10.410 1.00 15.00 C ATOM 711 CD PRO B 120 5.524 -9.350 -8.933 1.00 15.00 C ATOM 712 OXT PRO B 120 1.716 -9.184 -9.009 1.00 15.00 O ATOM 0 HA PRO B 120 3.792 -6.767 -9.484 1.00 15.00 H new ATOM 0 HB2 PRO B 120 3.339 -9.473 -10.787 1.00 15.00 H new ATOM 0 HB3 PRO B 120 3.948 -8.007 -11.529 1.00 15.00 H new ATOM 0 HG2 PRO B 120 5.621 -10.002 -10.979 1.00 15.00 H new ATOM 0 HG3 PRO B 120 6.132 -8.344 -10.733 1.00 15.00 H new ATOM 0 HD2 PRO B 120 5.283 -10.383 -8.683 1.00 15.00 H new ATOM 0 HD3 PRO B 120 6.533 -9.160 -8.567 1.00 15.00 H new TER 720 PRO B 120