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+ 171:sc= -0.0113 (180deg=-0.125) USER MOD Single : A 21 HIS : no HE2:sc= -8.16! C(o=-8.2!,f=-3.9!) USER MOD Single : A 24 ASN : amide:sc= -1.41 K(o=-1.4,f=-10!) USER MOD Single : A 32 HIS : no HE2:sc= -11.4! C(o=-11!,f=-14!) USER MOD Single : A 33 ASN : amide:sc= 0.139 X(o=0.14,f=0) USER MOD Single : A 34 THR OG1 : rot -35:sc= 0.536 USER MOD Single : A 35 LYS NZ :NH3+ 155:sc= 1.25 (180deg=1.13) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.0255 USER MOD Single : A 37 THR OG1 : rot 172:sc= 1.26 USER MOD Single : A 38 THR OG1 : rot -31:sc= 1.04 USER MOD Single : A 45 LYS NZ :NH3+ 154:sc= -2.27 (180deg=-2.93!) USER MOD Single : B 112 GLN : amide:sc= -0.138 X(o=-0.14,f=-0.48) USER MOD Single : B 117 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 12 -12.792 -6.675 -1.021 1.00 15.00 N ATOM 2 CA PHE A 12 -13.498 -5.394 -1.262 1.00 15.00 C ATOM 3 C PHE A 12 -12.525 -4.234 -1.468 1.00 15.00 C ATOM 4 O PHE A 12 -12.942 -3.077 -1.556 1.00 15.00 O ATOM 5 CB PHE A 12 -14.466 -5.080 -0.110 1.00 15.00 C ATOM 6 CG PHE A 12 -13.868 -5.188 1.267 1.00 15.00 C ATOM 7 CD1 PHE A 12 -12.951 -4.253 1.722 1.00 15.00 C ATOM 8 CD2 PHE A 12 -14.231 -6.226 2.109 1.00 15.00 C ATOM 9 CE1 PHE A 12 -12.410 -4.354 2.988 1.00 15.00 C ATOM 10 CE2 PHE A 12 -13.693 -6.330 3.378 1.00 15.00 C ATOM 11 CZ PHE A 12 -12.782 -5.393 3.818 1.00 15.00 C ATOM 0 HA PHE A 12 -14.070 -5.512 -2.182 1.00 15.00 H new ATOM 0 HB2 PHE A 12 -14.852 -4.070 -0.244 1.00 15.00 H new ATOM 0 HB3 PHE A 12 -15.317 -5.758 -0.175 1.00 15.00 H new ATOM 0 HD1 PHE A 12 -12.657 -3.437 1.079 1.00 15.00 H new ATOM 0 HD2 PHE A 12 -14.943 -6.963 1.770 1.00 15.00 H new ATOM 0 HE1 PHE A 12 -11.695 -3.620 3.330 1.00 15.00 H new ATOM 0 HE2 PHE A 12 -13.986 -7.144 4.024 1.00 15.00 H new ATOM 0 HZ PHE A 12 -12.361 -5.472 4.809 1.00 15.00 H new ATOM 21 N LEU A 13 -11.236 -4.530 -1.557 1.00 15.00 N ATOM 22 CA LEU A 13 -10.254 -3.493 -1.834 1.00 15.00 C ATOM 23 C LEU A 13 -9.775 -3.605 -3.281 1.00 15.00 C ATOM 24 O LEU A 13 -9.717 -4.704 -3.838 1.00 15.00 O ATOM 25 CB LEU A 13 -9.086 -3.553 -0.830 1.00 15.00 C ATOM 26 CG LEU A 13 -8.202 -4.801 -0.870 1.00 15.00 C ATOM 27 CD1 LEU A 13 -7.025 -4.604 -1.811 1.00 15.00 C ATOM 28 CD2 LEU A 13 -7.715 -5.149 0.528 1.00 15.00 C ATOM 0 H LEU A 13 -10.850 -5.467 -1.443 1.00 15.00 H new ATOM 0 HA LEU A 13 -10.723 -2.517 -1.710 1.00 15.00 H new ATOM 0 HB2 LEU A 13 -8.451 -2.682 -0.996 1.00 15.00 H new ATOM 0 HB3 LEU A 13 -9.498 -3.461 0.175 1.00 15.00 H new ATOM 0 HG LEU A 13 -8.800 -5.630 -1.248 1.00 15.00 H new ATOM 0 HD11 LEU A 13 -6.412 -5.506 -1.821 1.00 15.00 H new ATOM 0 HD12 LEU A 13 -7.393 -4.404 -2.817 1.00 15.00 H new ATOM 0 HD13 LEU A 13 -6.424 -3.761 -1.470 1.00 15.00 H new ATOM 0 HD21 LEU A 13 -7.087 -6.039 0.484 1.00 15.00 H new ATOM 0 HD22 LEU A 13 -7.137 -4.317 0.930 1.00 15.00 H new ATOM 0 HD23 LEU A 13 -8.571 -5.341 1.174 1.00 15.00 H new ATOM 40 N PRO A 14 -9.452 -2.463 -3.905 1.00 15.00 N ATOM 41 CA PRO A 14 -9.034 -2.368 -5.310 1.00 15.00 C ATOM 42 C PRO A 14 -7.954 -3.302 -5.761 1.00 15.00 C ATOM 43 O PRO A 14 -7.057 -3.714 -5.026 1.00 15.00 O ATOM 44 CB PRO A 14 -8.546 -0.962 -5.437 1.00 15.00 C ATOM 45 CG PRO A 14 -9.452 -0.248 -4.561 1.00 15.00 C ATOM 46 CD PRO A 14 -9.517 -1.107 -3.322 1.00 15.00 C ATOM 0 HA PRO A 14 -9.878 -2.648 -5.940 1.00 15.00 H new ATOM 0 HB2 PRO A 14 -7.508 -0.860 -5.121 1.00 15.00 H new ATOM 0 HB3 PRO A 14 -8.603 -0.602 -6.464 1.00 15.00 H new ATOM 0 HG2 PRO A 14 -9.082 0.752 -4.334 1.00 15.00 H new ATOM 0 HG3 PRO A 14 -10.435 -0.129 -5.016 1.00 15.00 H new ATOM 0 HD2 PRO A 14 -8.687 -0.912 -2.643 1.00 15.00 H new ATOM 0 HD3 PRO A 14 -10.436 -0.946 -2.758 1.00 15.00 H new ATOM 54 N LYS A 15 -8.075 -3.576 -7.020 1.00 15.00 N ATOM 55 CA LYS A 15 -7.229 -4.533 -7.717 1.00 15.00 C ATOM 56 C LYS A 15 -5.838 -3.945 -7.933 1.00 15.00 C ATOM 57 O LYS A 15 -5.690 -2.817 -8.410 1.00 15.00 O ATOM 58 CB LYS A 15 -7.865 -4.935 -9.052 1.00 15.00 C ATOM 59 CG LYS A 15 -7.029 -5.926 -9.851 1.00 15.00 C ATOM 60 CD LYS A 15 -7.811 -6.536 -11.007 1.00 15.00 C ATOM 61 CE LYS A 15 -8.263 -5.491 -12.016 1.00 15.00 C ATOM 62 NZ LYS A 15 -7.119 -4.771 -12.634 1.00 15.00 N1+ ATOM 0 H LYS A 15 -8.776 -3.139 -7.619 1.00 15.00 H new ATOM 0 HA LYS A 15 -7.132 -5.429 -7.104 1.00 15.00 H new ATOM 0 HB2 LYS A 15 -8.846 -5.371 -8.861 1.00 15.00 H new ATOM 0 HB3 LYS A 15 -8.025 -4.040 -9.653 1.00 15.00 H new ATOM 0 HG2 LYS A 15 -6.144 -5.422 -10.239 1.00 15.00 H new ATOM 0 HG3 LYS A 15 -6.680 -6.720 -9.191 1.00 15.00 H new ATOM 0 HD2 LYS A 15 -7.191 -7.278 -11.510 1.00 15.00 H new ATOM 0 HD3 LYS A 15 -8.683 -7.061 -10.616 1.00 15.00 H new ATOM 0 HE2 LYS A 15 -8.850 -5.974 -12.797 1.00 15.00 H new ATOM 0 HE3 LYS A 15 -8.918 -4.773 -11.523 1.00 15.00 H new ATOM 0 HZ1 LYS A 15 -7.463 -4.182 -13.419 1.00 15.00 H new ATOM 0 HZ2 LYS A 15 -6.663 -4.167 -11.921 1.00 15.00 H new ATOM 0 HZ3 LYS A 15 -6.429 -5.460 -12.995 1.00 15.00 H new ATOM 76 N GLY A 16 -4.826 -4.722 -7.586 1.00 15.00 N ATOM 77 CA GLY A 16 -3.464 -4.234 -7.630 1.00 15.00 C ATOM 78 C GLY A 16 -3.136 -3.429 -6.395 1.00 15.00 C ATOM 79 O GLY A 16 -2.262 -2.566 -6.417 1.00 15.00 O ATOM 0 H GLY A 16 -4.924 -5.688 -7.273 1.00 15.00 H new ATOM 0 HA2 GLY A 16 -2.775 -5.075 -7.714 1.00 15.00 H new ATOM 0 HA3 GLY A 16 -3.324 -3.618 -8.518 1.00 15.00 H new ATOM 83 N TRP A 17 -3.857 -3.695 -5.322 1.00 15.00 N ATOM 84 CA TRP A 17 -3.580 -3.083 -4.035 1.00 15.00 C ATOM 85 C TRP A 17 -3.158 -4.148 -3.041 1.00 15.00 C ATOM 86 O TRP A 17 -3.893 -5.098 -2.782 1.00 15.00 O ATOM 87 CB TRP A 17 -4.799 -2.306 -3.537 1.00 15.00 C ATOM 88 CG TRP A 17 -4.871 -0.922 -4.102 1.00 15.00 C ATOM 89 CD1 TRP A 17 -5.305 -0.563 -5.346 1.00 15.00 C ATOM 90 CD2 TRP A 17 -4.480 0.290 -3.447 1.00 15.00 C ATOM 91 NE1 TRP A 17 -5.224 0.797 -5.496 1.00 15.00 N ATOM 92 CE2 TRP A 17 -4.718 1.343 -4.347 1.00 15.00 C ATOM 93 CE3 TRP A 17 -3.959 0.586 -2.184 1.00 15.00 C ATOM 94 CZ2 TRP A 17 -4.451 2.671 -4.025 1.00 15.00 C ATOM 95 CZ3 TRP A 17 -3.692 1.904 -1.867 1.00 15.00 C ATOM 96 CH2 TRP A 17 -3.941 2.932 -2.784 1.00 15.00 C ATOM 0 H TRP A 17 -4.648 -4.339 -5.317 1.00 15.00 H new ATOM 0 HA TRP A 17 -2.761 -2.372 -4.144 1.00 15.00 H new ATOM 0 HB2 TRP A 17 -5.705 -2.850 -3.803 1.00 15.00 H new ATOM 0 HB3 TRP A 17 -4.769 -2.249 -2.449 1.00 15.00 H new ATOM 0 HD1 TRP A 17 -5.660 -1.250 -6.100 1.00 15.00 H new ATOM 0 HE1 TRP A 17 -5.497 1.318 -6.329 1.00 15.00 H new ATOM 0 HE3 TRP A 17 -3.769 -0.201 -1.469 1.00 15.00 H new ATOM 0 HZ2 TRP A 17 -4.640 3.466 -4.731 1.00 15.00 H new ATOM 0 HZ3 TRP A 17 -3.285 2.145 -0.896 1.00 15.00 H new ATOM 0 HH2 TRP A 17 -3.726 3.953 -2.505 1.00 15.00 H new ATOM 107 N GLU A 18 -1.960 -3.989 -2.500 1.00 15.00 N ATOM 108 CA GLU A 18 -1.375 -5.004 -1.637 1.00 15.00 C ATOM 109 C GLU A 18 -1.095 -4.424 -0.279 1.00 15.00 C ATOM 110 O GLU A 18 -0.528 -3.345 -0.140 1.00 15.00 O ATOM 111 CB GLU A 18 -0.110 -5.554 -2.286 1.00 15.00 C ATOM 112 CG GLU A 18 0.329 -6.943 -1.874 1.00 15.00 C ATOM 113 CD GLU A 18 1.066 -6.977 -0.557 1.00 15.00 C ATOM 114 OE1 GLU A 18 2.260 -6.612 -0.541 1.00 15.00 O ATOM 115 OE2 GLU A 18 0.467 -7.387 0.453 1.00 15.00 O1- ATOM 0 H GLU A 18 -1.374 -3.167 -2.643 1.00 15.00 H new ATOM 0 HA GLU A 18 -2.076 -5.829 -1.505 1.00 15.00 H new ATOM 0 HB2 GLU A 18 -0.256 -5.552 -3.366 1.00 15.00 H new ATOM 0 HB3 GLU A 18 0.707 -4.864 -2.073 1.00 15.00 H new ATOM 0 HG2 GLU A 18 -0.548 -7.587 -1.807 1.00 15.00 H new ATOM 0 HG3 GLU A 18 0.971 -7.358 -2.651 1.00 15.00 H new ATOM 122 N VAL A 19 -1.485 -5.177 0.698 1.00 15.00 N ATOM 123 CA VAL A 19 -1.428 -4.740 2.085 1.00 15.00 C ATOM 124 C VAL A 19 -0.327 -5.480 2.825 1.00 15.00 C ATOM 125 O VAL A 19 -0.556 -6.544 3.406 1.00 15.00 O ATOM 126 CB VAL A 19 -2.771 -4.970 2.817 1.00 15.00 C ATOM 127 CG1 VAL A 19 -2.790 -4.240 4.151 1.00 15.00 C ATOM 128 CG2 VAL A 19 -3.943 -4.546 1.946 1.00 15.00 C ATOM 0 H VAL A 19 -1.856 -6.119 0.572 1.00 15.00 H new ATOM 0 HA VAL A 19 -1.219 -3.670 2.077 1.00 15.00 H new ATOM 0 HB VAL A 19 -2.871 -6.037 3.016 1.00 15.00 H new ATOM 0 HG11 VAL A 19 -3.744 -4.416 4.648 1.00 15.00 H new ATOM 0 HG12 VAL A 19 -1.980 -4.609 4.779 1.00 15.00 H new ATOM 0 HG13 VAL A 19 -2.660 -3.171 3.983 1.00 15.00 H new ATOM 0 HG21 VAL A 19 -4.876 -4.718 2.483 1.00 15.00 H new ATOM 0 HG22 VAL A 19 -3.853 -3.487 1.705 1.00 15.00 H new ATOM 0 HG23 VAL A 19 -3.942 -5.129 1.025 1.00 15.00 H new ATOM 138 N ARG A 20 0.864 -4.911 2.806 1.00 15.00 N ATOM 139 CA ARG A 20 2.012 -5.536 3.434 1.00 15.00 C ATOM 140 C ARG A 20 2.237 -4.934 4.810 1.00 15.00 C ATOM 141 O ARG A 20 1.950 -3.775 5.024 1.00 15.00 O ATOM 142 CB ARG A 20 3.249 -5.339 2.563 1.00 15.00 C ATOM 143 CG ARG A 20 4.405 -6.240 2.960 1.00 15.00 C ATOM 144 CD ARG A 20 4.081 -7.703 2.717 1.00 15.00 C ATOM 145 NE ARG A 20 3.662 -7.950 1.342 1.00 15.00 N ATOM 146 CZ ARG A 20 3.897 -9.075 0.680 1.00 15.00 C ATOM 147 NH1 ARG A 20 4.578 -10.059 1.253 1.00 15.00 N1+ ATOM 148 NH2 ARG A 20 3.450 -9.203 -0.559 1.00 15.00 N ATOM 0 H ARG A 20 1.061 -4.015 2.361 1.00 15.00 H new ATOM 0 HA ARG A 20 1.825 -6.604 3.543 1.00 15.00 H new ATOM 0 HB2 ARG A 20 2.988 -5.530 1.522 1.00 15.00 H new ATOM 0 HB3 ARG A 20 3.568 -4.299 2.626 1.00 15.00 H new ATOM 0 HG2 ARG A 20 5.294 -5.964 2.392 1.00 15.00 H new ATOM 0 HG3 ARG A 20 4.640 -6.089 4.014 1.00 15.00 H new ATOM 0 HD2 ARG A 20 4.957 -8.311 2.943 1.00 15.00 H new ATOM 0 HD3 ARG A 20 3.291 -8.017 3.399 1.00 15.00 H new ATOM 0 HE ARG A 20 3.155 -7.209 0.858 1.00 15.00 H new ATOM 0 HH11 ARG A 20 4.923 -9.952 2.207 1.00 15.00 H new ATOM 0 HH12 ARG A 20 4.756 -10.922 0.740 1.00 15.00 H new ATOM 0 HH21 ARG A 20 2.931 -8.441 -0.995 1.00 15.00 H new ATOM 0 HH22 ARG A 20 3.625 -10.064 -1.078 1.00 15.00 H new ATOM 162 N HIS A 21 2.778 -5.708 5.730 1.00 15.00 N ATOM 163 CA HIS A 21 2.972 -5.233 7.098 1.00 15.00 C ATOM 164 C HIS A 21 4.468 -5.155 7.383 1.00 15.00 C ATOM 165 O HIS A 21 5.151 -6.179 7.432 1.00 15.00 O ATOM 166 CB HIS A 21 2.284 -6.183 8.087 1.00 15.00 C ATOM 167 CG HIS A 21 1.638 -5.561 9.305 1.00 15.00 C ATOM 168 ND1 HIS A 21 1.507 -6.280 10.472 1.00 15.00 N ATOM 169 CD2 HIS A 21 1.008 -4.362 9.541 1.00 15.00 C ATOM 170 CE1 HIS A 21 0.831 -5.580 11.356 1.00 15.00 C ATOM 171 NE2 HIS A 21 0.517 -4.421 10.822 1.00 15.00 N ATOM 0 H HIS A 21 3.092 -6.664 5.563 1.00 15.00 H new ATOM 0 HA HIS A 21 2.529 -4.244 7.214 1.00 15.00 H new ATOM 0 HB2 HIS A 21 1.519 -6.739 7.545 1.00 15.00 H new ATOM 0 HB3 HIS A 21 3.023 -6.908 8.429 1.00 15.00 H new ATOM 0 HD1 HIS A 21 1.879 -7.217 10.628 1.00 15.00 H new ATOM 0 HD2 HIS A 21 0.917 -3.535 8.853 1.00 15.00 H new ATOM 0 HE1 HIS A 21 0.576 -5.903 12.354 1.00 15.00 H new ATOM 180 N ALA A 22 4.969 -3.937 7.518 1.00 15.00 N ATOM 181 CA ALA A 22 6.384 -3.689 7.756 1.00 15.00 C ATOM 182 C ALA A 22 6.838 -4.358 9.061 1.00 15.00 C ATOM 183 O ALA A 22 6.003 -4.733 9.880 1.00 15.00 O ATOM 184 CB ALA A 22 6.631 -2.187 7.794 1.00 15.00 C ATOM 0 H ALA A 22 4.404 -3.089 7.466 1.00 15.00 H new ATOM 0 HA ALA A 22 6.969 -4.122 6.945 1.00 15.00 H new ATOM 0 HB1 ALA A 22 7.689 -1.997 7.972 1.00 15.00 H new ATOM 0 HB2 ALA A 22 6.338 -1.746 6.841 1.00 15.00 H new ATOM 0 HB3 ALA A 22 6.042 -1.742 8.596 1.00 15.00 H new ATOM 190 N PRO A 23 8.160 -4.522 9.278 1.00 15.00 N ATOM 191 CA PRO A 23 8.688 -5.186 10.482 1.00 15.00 C ATOM 192 C PRO A 23 8.318 -4.465 11.779 1.00 15.00 C ATOM 193 O PRO A 23 8.400 -5.039 12.865 1.00 15.00 O ATOM 194 CB PRO A 23 10.206 -5.176 10.276 1.00 15.00 C ATOM 195 CG PRO A 23 10.451 -4.113 9.262 1.00 15.00 C ATOM 196 CD PRO A 23 9.243 -4.103 8.372 1.00 15.00 C ATOM 0 HA PRO A 23 8.268 -6.186 10.594 1.00 15.00 H new ATOM 0 HB2 PRO A 23 10.729 -4.961 11.208 1.00 15.00 H new ATOM 0 HB3 PRO A 23 10.563 -6.145 9.926 1.00 15.00 H new ATOM 0 HG2 PRO A 23 10.592 -3.143 9.740 1.00 15.00 H new ATOM 0 HG3 PRO A 23 11.355 -4.321 8.690 1.00 15.00 H new ATOM 0 HD2 PRO A 23 9.059 -3.114 7.953 1.00 15.00 H new ATOM 0 HD3 PRO A 23 9.355 -4.789 7.532 1.00 15.00 H new ATOM 204 N ASN A 24 7.942 -3.196 11.665 1.00 15.00 N ATOM 205 CA ASN A 24 7.467 -2.426 12.809 1.00 15.00 C ATOM 206 C ASN A 24 6.012 -2.767 13.078 1.00 15.00 C ATOM 207 O ASN A 24 5.433 -2.366 14.086 1.00 15.00 O ATOM 208 CB ASN A 24 7.630 -0.916 12.582 1.00 15.00 C ATOM 209 CG ASN A 24 7.047 -0.439 11.262 1.00 15.00 C ATOM 210 OD1 ASN A 24 6.135 -1.047 10.705 1.00 15.00 O ATOM 211 ND2 ASN A 24 7.562 0.669 10.757 1.00 15.00 N ATOM 0 H ASN A 24 7.957 -2.677 10.787 1.00 15.00 H new ATOM 0 HA ASN A 24 8.072 -2.691 13.676 1.00 15.00 H new ATOM 0 HB2 ASN A 24 7.148 -0.379 13.399 1.00 15.00 H new ATOM 0 HB3 ASN A 24 8.690 -0.663 12.615 1.00 15.00 H new ATOM 0 HD21 ASN A 24 7.203 1.044 9.879 1.00 15.00 H new ATOM 0 HD22 ASN A 24 8.318 1.149 11.245 1.00 15.00 H new ATOM 218 N GLY A 25 5.431 -3.493 12.137 1.00 15.00 N ATOM 219 CA GLY A 25 4.052 -3.879 12.233 1.00 15.00 C ATOM 220 C GLY A 25 3.116 -2.800 11.737 1.00 15.00 C ATOM 221 O GLY A 25 2.106 -2.497 12.373 1.00 15.00 O ATOM 0 H GLY A 25 5.905 -3.824 11.297 1.00 15.00 H new ATOM 0 HA2 GLY A 25 3.891 -4.789 11.656 1.00 15.00 H new ATOM 0 HA3 GLY A 25 3.814 -4.114 13.271 1.00 15.00 H new ATOM 225 N ARG A 26 3.461 -2.206 10.605 1.00 15.00 N ATOM 226 CA ARG A 26 2.580 -1.261 9.934 1.00 15.00 C ATOM 227 C ARG A 26 2.256 -1.752 8.531 1.00 15.00 C ATOM 228 O ARG A 26 3.152 -2.093 7.770 1.00 15.00 O ATOM 229 CB ARG A 26 3.215 0.134 9.853 1.00 15.00 C ATOM 230 CG ARG A 26 3.327 0.839 11.197 1.00 15.00 C ATOM 231 CD ARG A 26 1.975 0.929 11.891 1.00 15.00 C ATOM 232 NE ARG A 26 0.936 1.462 11.007 1.00 15.00 N ATOM 233 CZ ARG A 26 -0.372 1.286 11.199 1.00 15.00 C ATOM 234 NH1 ARG A 26 -0.812 0.620 12.258 1.00 15.00 N1+ ATOM 235 NH2 ARG A 26 -1.239 1.772 10.317 1.00 15.00 N ATOM 0 H ARG A 26 4.350 -2.362 10.129 1.00 15.00 H new ATOM 0 HA ARG A 26 1.663 -1.189 10.519 1.00 15.00 H new ATOM 0 HB2 ARG A 26 4.210 0.045 9.416 1.00 15.00 H new ATOM 0 HB3 ARG A 26 2.625 0.753 9.177 1.00 15.00 H new ATOM 0 HG2 ARG A 26 4.030 0.302 11.834 1.00 15.00 H new ATOM 0 HG3 ARG A 26 3.731 1.841 11.052 1.00 15.00 H new ATOM 0 HD2 ARG A 26 1.681 -0.061 12.240 1.00 15.00 H new ATOM 0 HD3 ARG A 26 2.062 1.565 12.772 1.00 15.00 H new ATOM 0 HE ARG A 26 1.231 2.002 10.193 1.00 15.00 H new ATOM 0 HH11 ARG A 26 -0.149 0.238 12.932 1.00 15.00 H new ATOM 0 HH12 ARG A 26 -1.814 0.489 12.398 1.00 15.00 H new ATOM 0 HH21 ARG A 26 -0.903 2.277 9.497 1.00 15.00 H new ATOM 0 HH22 ARG A 26 -2.240 1.640 10.460 1.00 15.00 H new ATOM 249 N PRO A 27 0.973 -1.762 8.155 1.00 15.00 N ATOM 250 CA PRO A 27 0.568 -2.134 6.808 1.00 15.00 C ATOM 251 C PRO A 27 0.555 -0.943 5.859 1.00 15.00 C ATOM 252 O PRO A 27 -0.154 0.047 6.053 1.00 15.00 O ATOM 253 CB PRO A 27 -0.867 -2.625 7.015 1.00 15.00 C ATOM 254 CG PRO A 27 -1.369 -1.785 8.140 1.00 15.00 C ATOM 255 CD PRO A 27 -0.182 -1.593 9.043 1.00 15.00 C ATOM 0 HA PRO A 27 1.246 -2.862 6.363 1.00 15.00 H new ATOM 0 HB2 PRO A 27 -1.469 -2.492 6.116 1.00 15.00 H new ATOM 0 HB3 PRO A 27 -0.895 -3.686 7.264 1.00 15.00 H new ATOM 0 HG2 PRO A 27 -1.749 -0.829 7.780 1.00 15.00 H new ATOM 0 HG3 PRO A 27 -2.188 -2.277 8.664 1.00 15.00 H new ATOM 0 HD2 PRO A 27 -0.188 -0.606 9.506 1.00 15.00 H new ATOM 0 HD3 PRO A 27 -0.174 -2.324 9.852 1.00 15.00 H new ATOM 263 N PHE A 28 1.422 -1.049 4.871 1.00 15.00 N ATOM 264 CA PHE A 28 1.548 -0.076 3.821 1.00 15.00 C ATOM 265 C PHE A 28 0.891 -0.620 2.563 1.00 15.00 C ATOM 266 O PHE A 28 1.273 -1.675 2.051 1.00 15.00 O ATOM 267 CB PHE A 28 3.033 0.298 3.594 1.00 15.00 C ATOM 268 CG PHE A 28 4.005 -0.856 3.394 1.00 15.00 C ATOM 269 CD1 PHE A 28 4.190 -1.822 4.378 1.00 15.00 C ATOM 270 CD2 PHE A 28 4.765 -0.955 2.232 1.00 15.00 C ATOM 271 CE1 PHE A 28 5.093 -2.852 4.206 1.00 15.00 C ATOM 272 CE2 PHE A 28 5.666 -1.990 2.061 1.00 15.00 C ATOM 273 CZ PHE A 28 5.829 -2.937 3.046 1.00 15.00 C ATOM 0 H PHE A 28 2.069 -1.833 4.780 1.00 15.00 H new ATOM 0 HA PHE A 28 1.038 0.845 4.104 1.00 15.00 H new ATOM 0 HB2 PHE A 28 3.091 0.947 2.720 1.00 15.00 H new ATOM 0 HB3 PHE A 28 3.371 0.884 4.449 1.00 15.00 H new ATOM 0 HD1 PHE A 28 3.617 -1.765 5.292 1.00 15.00 H new ATOM 0 HD2 PHE A 28 4.650 -0.214 1.454 1.00 15.00 H new ATOM 0 HE1 PHE A 28 5.222 -3.592 4.982 1.00 15.00 H new ATOM 0 HE2 PHE A 28 6.244 -2.055 1.151 1.00 15.00 H new ATOM 0 HZ PHE A 28 6.533 -3.745 2.909 1.00 15.00 H new ATOM 283 N PHE A 29 -0.115 0.092 2.085 1.00 15.00 N ATOM 284 CA PHE A 29 -0.909 -0.369 0.964 1.00 15.00 C ATOM 285 C PHE A 29 -0.290 0.121 -0.328 1.00 15.00 C ATOM 286 O PHE A 29 -0.110 1.323 -0.539 1.00 15.00 O ATOM 287 CB PHE A 29 -2.355 0.128 1.055 1.00 15.00 C ATOM 288 CG PHE A 29 -3.088 -0.260 2.312 1.00 15.00 C ATOM 289 CD1 PHE A 29 -2.713 0.244 3.548 1.00 15.00 C ATOM 290 CD2 PHE A 29 -4.167 -1.125 2.249 1.00 15.00 C ATOM 291 CE1 PHE A 29 -3.397 -0.112 4.694 1.00 15.00 C ATOM 292 CE2 PHE A 29 -4.855 -1.483 3.391 1.00 15.00 C ATOM 293 CZ PHE A 29 -4.469 -0.976 4.613 1.00 15.00 C ATOM 0 H PHE A 29 -0.401 0.997 2.460 1.00 15.00 H new ATOM 0 HA PHE A 29 -0.923 -1.459 0.987 1.00 15.00 H new ATOM 0 HB2 PHE A 29 -2.355 1.215 0.975 1.00 15.00 H new ATOM 0 HB3 PHE A 29 -2.909 -0.255 0.198 1.00 15.00 H new ATOM 0 HD1 PHE A 29 -1.876 0.923 3.616 1.00 15.00 H new ATOM 0 HD2 PHE A 29 -4.475 -1.525 1.294 1.00 15.00 H new ATOM 0 HE1 PHE A 29 -3.093 0.285 5.651 1.00 15.00 H new ATOM 0 HE2 PHE A 29 -5.695 -2.159 3.327 1.00 15.00 H new ATOM 0 HZ PHE A 29 -5.006 -1.255 5.507 1.00 15.00 H new ATOM 303 N ILE A 30 0.046 -0.819 -1.179 1.00 15.00 N ATOM 304 CA ILE A 30 0.736 -0.518 -2.405 1.00 15.00 C ATOM 305 C ILE A 30 -0.217 -0.505 -3.577 1.00 15.00 C ATOM 306 O ILE A 30 -1.052 -1.395 -3.721 1.00 15.00 O ATOM 307 CB ILE A 30 1.831 -1.561 -2.675 1.00 15.00 C ATOM 308 CG1 ILE A 30 2.597 -1.819 -1.394 1.00 15.00 C ATOM 309 CG2 ILE A 30 2.766 -1.082 -3.780 1.00 15.00 C ATOM 310 CD1 ILE A 30 3.661 -2.887 -1.506 1.00 15.00 C ATOM 0 H ILE A 30 -0.152 -1.810 -1.040 1.00 15.00 H new ATOM 0 HA ILE A 30 1.183 0.470 -2.293 1.00 15.00 H new ATOM 0 HB ILE A 30 1.372 -2.491 -3.010 1.00 15.00 H new ATOM 0 HG12 ILE A 30 3.066 -0.889 -1.072 1.00 15.00 H new ATOM 0 HG13 ILE A 30 1.891 -2.107 -0.615 1.00 15.00 H new ATOM 0 HG21 ILE A 30 3.535 -1.834 -3.957 1.00 15.00 H new ATOM 0 HG22 ILE A 30 2.196 -0.923 -4.695 1.00 15.00 H new ATOM 0 HG23 ILE A 30 3.236 -0.146 -3.478 1.00 15.00 H new ATOM 0 HD11 ILE A 30 4.159 -3.006 -0.544 1.00 15.00 H new ATOM 0 HD12 ILE A 30 3.200 -3.831 -1.795 1.00 15.00 H new ATOM 0 HD13 ILE A 30 4.392 -2.594 -2.259 1.00 15.00 H new ATOM 322 N ASP A 31 -0.087 0.505 -4.404 1.00 15.00 N ATOM 323 CA ASP A 31 -0.779 0.527 -5.686 1.00 15.00 C ATOM 324 C ASP A 31 0.159 -0.036 -6.737 1.00 15.00 C ATOM 325 O ASP A 31 1.240 0.503 -6.966 1.00 15.00 O ATOM 326 CB ASP A 31 -1.229 1.938 -6.075 1.00 15.00 C ATOM 327 CG ASP A 31 -1.966 1.957 -7.405 1.00 15.00 C ATOM 328 OD1 ASP A 31 -1.313 1.780 -8.452 1.00 15.00 O1- ATOM 329 OD2 ASP A 31 -3.201 2.139 -7.409 1.00 15.00 O ATOM 0 H ASP A 31 0.490 1.326 -4.219 1.00 15.00 H new ATOM 0 HA ASP A 31 -1.683 -0.078 -5.610 1.00 15.00 H new ATOM 0 HB2 ASP A 31 -1.877 2.339 -5.296 1.00 15.00 H new ATOM 0 HB3 ASP A 31 -0.359 2.592 -6.134 1.00 15.00 H new ATOM 334 N HIS A 32 -0.247 -1.128 -7.358 1.00 15.00 N ATOM 335 CA HIS A 32 0.623 -1.872 -8.263 1.00 15.00 C ATOM 336 C HIS A 32 0.337 -1.478 -9.706 1.00 15.00 C ATOM 337 O HIS A 32 0.926 -2.018 -10.643 1.00 15.00 O ATOM 338 CB HIS A 32 0.440 -3.388 -8.039 1.00 15.00 C ATOM 339 CG HIS A 32 0.761 -3.810 -6.629 1.00 15.00 C ATOM 340 ND1 HIS A 32 0.182 -3.206 -5.548 1.00 15.00 N ATOM 341 CD2 HIS A 32 1.627 -4.724 -6.104 1.00 15.00 C ATOM 342 CE1 HIS A 32 0.672 -3.710 -4.450 1.00 15.00 C ATOM 343 NE2 HIS A 32 1.544 -4.635 -4.751 1.00 15.00 N ATOM 0 H HIS A 32 -1.181 -1.525 -7.254 1.00 15.00 H new ATOM 0 HA HIS A 32 1.664 -1.626 -8.053 1.00 15.00 H new ATOM 0 HB2 HIS A 32 -0.589 -3.664 -8.271 1.00 15.00 H new ATOM 0 HB3 HIS A 32 1.081 -3.934 -8.732 1.00 15.00 H new ATOM 0 HD1 HIS A 32 -0.526 -2.473 -5.593 1.00 15.00 H new ATOM 0 HD2 HIS A 32 2.262 -5.396 -6.662 1.00 15.00 H new ATOM 0 HE1 HIS A 32 0.400 -3.410 -3.449 1.00 15.00 H new ATOM 352 N ASN A 33 -0.554 -0.506 -9.866 1.00 15.00 N ATOM 353 CA ASN A 33 -0.914 0.006 -11.181 1.00 15.00 C ATOM 354 C ASN A 33 0.005 1.158 -11.558 1.00 15.00 C ATOM 355 O ASN A 33 0.649 1.142 -12.608 1.00 15.00 O ATOM 356 CB ASN A 33 -2.372 0.484 -11.209 1.00 15.00 C ATOM 357 CG ASN A 33 -3.356 -0.568 -10.740 1.00 15.00 C ATOM 358 OD1 ASN A 33 -3.790 -1.416 -11.519 1.00 15.00 O ATOM 359 ND2 ASN A 33 -3.741 -0.504 -9.471 1.00 15.00 N ATOM 0 H ASN A 33 -1.043 -0.054 -9.093 1.00 15.00 H new ATOM 0 HA ASN A 33 -0.802 -0.805 -11.901 1.00 15.00 H new ATOM 0 HB2 ASN A 33 -2.469 1.369 -10.580 1.00 15.00 H new ATOM 0 HB3 ASN A 33 -2.629 0.785 -12.225 1.00 15.00 H new ATOM 0 HD21 ASN A 33 -4.421 -1.173 -9.110 1.00 15.00 H new ATOM 0 HD22 ASN A 33 -3.357 0.215 -8.857 1.00 15.00 H new ATOM 366 N THR A 34 0.061 2.159 -10.688 1.00 15.00 N ATOM 367 CA THR A 34 0.883 3.339 -10.913 1.00 15.00 C ATOM 368 C THR A 34 2.084 3.344 -9.959 1.00 15.00 C ATOM 369 O THR A 34 2.906 4.263 -9.973 1.00 15.00 O ATOM 370 CB THR A 34 0.049 4.636 -10.754 1.00 15.00 C ATOM 371 OG1 THR A 34 0.839 5.796 -11.053 1.00 15.00 O ATOM 372 CG2 THR A 34 -0.519 4.756 -9.349 1.00 15.00 C ATOM 0 H THR A 34 -0.460 2.175 -9.811 1.00 15.00 H new ATOM 0 HA THR A 34 1.255 3.305 -11.937 1.00 15.00 H new ATOM 0 HB THR A 34 -0.777 4.577 -11.463 1.00 15.00 H new ATOM 0 HG1 THR A 34 1.761 5.650 -10.753 1.00 15.00 H new ATOM 0 HG21 THR A 34 -1.099 5.675 -9.268 1.00 15.00 H new ATOM 0 HG22 THR A 34 -1.163 3.901 -9.143 1.00 15.00 H new ATOM 0 HG23 THR A 34 0.297 4.777 -8.627 1.00 15.00 H new ATOM 380 N LYS A 35 2.180 2.287 -9.147 1.00 15.00 N ATOM 381 CA LYS A 35 3.310 2.087 -8.233 1.00 15.00 C ATOM 382 C LYS A 35 3.395 3.205 -7.195 1.00 15.00 C ATOM 383 O LYS A 35 4.457 3.790 -6.981 1.00 15.00 O ATOM 384 CB LYS A 35 4.639 1.972 -9.000 1.00 15.00 C ATOM 385 CG LYS A 35 4.847 0.643 -9.723 1.00 15.00 C ATOM 386 CD LYS A 35 3.923 0.469 -10.920 1.00 15.00 C ATOM 387 CE LYS A 35 4.216 1.490 -12.010 1.00 15.00 C ATOM 388 NZ LYS A 35 3.343 1.303 -13.198 1.00 15.00 N1+ ATOM 0 H LYS A 35 1.479 1.547 -9.104 1.00 15.00 H new ATOM 0 HA LYS A 35 3.133 1.147 -7.709 1.00 15.00 H new ATOM 0 HB2 LYS A 35 4.692 2.779 -9.730 1.00 15.00 H new ATOM 0 HB3 LYS A 35 5.461 2.121 -8.300 1.00 15.00 H new ATOM 0 HG2 LYS A 35 5.882 0.575 -10.057 1.00 15.00 H new ATOM 0 HG3 LYS A 35 4.683 -0.176 -9.022 1.00 15.00 H new ATOM 0 HD2 LYS A 35 4.036 -0.537 -11.324 1.00 15.00 H new ATOM 0 HD3 LYS A 35 2.887 0.568 -10.597 1.00 15.00 H new ATOM 0 HE2 LYS A 35 4.076 2.495 -11.612 1.00 15.00 H new ATOM 0 HE3 LYS A 35 5.260 1.409 -12.311 1.00 15.00 H new ATOM 0 HZ1 LYS A 35 3.255 2.204 -13.709 1.00 15.00 H new ATOM 0 HZ2 LYS A 35 3.761 0.588 -13.827 1.00 15.00 H new ATOM 0 HZ3 LYS A 35 2.401 0.986 -12.890 1.00 15.00 H new ATOM 402 N THR A 36 2.274 3.482 -6.541 1.00 15.00 N ATOM 403 CA THR A 36 2.241 4.486 -5.484 1.00 15.00 C ATOM 404 C THR A 36 1.847 3.848 -4.157 1.00 15.00 C ATOM 405 O THR A 36 0.864 3.116 -4.078 1.00 15.00 O ATOM 406 CB THR A 36 1.267 5.637 -5.812 1.00 15.00 C ATOM 407 OG1 THR A 36 -0.026 5.113 -6.150 1.00 15.00 O ATOM 408 CG2 THR A 36 1.798 6.489 -6.957 1.00 15.00 C ATOM 0 H THR A 36 1.379 3.028 -6.722 1.00 15.00 H new ATOM 0 HA THR A 36 3.245 4.904 -5.407 1.00 15.00 H new ATOM 0 HB THR A 36 1.177 6.267 -4.927 1.00 15.00 H new ATOM 0 HG1 THR A 36 -0.636 5.853 -6.354 1.00 15.00 H new ATOM 0 HG21 THR A 36 1.094 7.293 -7.169 1.00 15.00 H new ATOM 0 HG22 THR A 36 2.762 6.915 -6.677 1.00 15.00 H new ATOM 0 HG23 THR A 36 1.920 5.869 -7.846 1.00 15.00 H new ATOM 416 N THR A 37 2.624 4.115 -3.127 1.00 15.00 N ATOM 417 CA THR A 37 2.408 3.513 -1.824 1.00 15.00 C ATOM 418 C THR A 37 1.808 4.508 -0.833 1.00 15.00 C ATOM 419 O THR A 37 2.173 5.685 -0.822 1.00 15.00 O ATOM 420 CB THR A 37 3.737 2.981 -1.285 1.00 15.00 C ATOM 421 OG1 THR A 37 4.787 3.888 -1.643 1.00 15.00 O ATOM 422 CG2 THR A 37 4.039 1.601 -1.844 1.00 15.00 C ATOM 0 H THR A 37 3.420 4.752 -3.167 1.00 15.00 H new ATOM 0 HA THR A 37 1.697 2.695 -1.942 1.00 15.00 H new ATOM 0 HB THR A 37 3.667 2.900 -0.200 1.00 15.00 H new ATOM 0 HG1 THR A 37 5.616 3.623 -1.193 1.00 15.00 H new ATOM 0 HG21 THR A 37 4.989 1.247 -1.445 1.00 15.00 H new ATOM 0 HG22 THR A 37 3.245 0.911 -1.558 1.00 15.00 H new ATOM 0 HG23 THR A 37 4.100 1.654 -2.931 1.00 15.00 H new ATOM 430 N THR A 38 0.879 4.034 -0.014 1.00 15.00 N ATOM 431 CA THR A 38 0.247 4.870 0.991 1.00 15.00 C ATOM 432 C THR A 38 -0.156 4.001 2.193 1.00 15.00 C ATOM 433 O THR A 38 -0.542 2.849 2.022 1.00 15.00 O ATOM 434 CB THR A 38 -0.978 5.608 0.380 1.00 15.00 C ATOM 435 OG1 THR A 38 -1.354 6.739 1.175 1.00 15.00 O ATOM 436 CG2 THR A 38 -2.174 4.679 0.223 1.00 15.00 C ATOM 0 H THR A 38 0.547 3.070 -0.028 1.00 15.00 H new ATOM 0 HA THR A 38 0.948 5.630 1.336 1.00 15.00 H new ATOM 0 HB THR A 38 -0.674 5.953 -0.608 1.00 15.00 H new ATOM 0 HG1 THR A 38 -1.151 6.559 2.117 1.00 15.00 H new ATOM 0 HG21 THR A 38 -3.010 5.231 -0.207 1.00 15.00 H new ATOM 0 HG22 THR A 38 -1.908 3.852 -0.436 1.00 15.00 H new ATOM 0 HG23 THR A 38 -2.461 4.288 1.199 1.00 15.00 H new ATOM 444 N TRP A 39 -0.032 4.528 3.406 1.00 15.00 N ATOM 445 CA TRP A 39 -0.339 3.748 4.610 1.00 15.00 C ATOM 446 C TRP A 39 -1.821 3.780 4.884 1.00 15.00 C ATOM 447 O TRP A 39 -2.389 2.878 5.498 1.00 15.00 O ATOM 448 CB TRP A 39 0.361 4.313 5.841 1.00 15.00 C ATOM 449 CG TRP A 39 1.799 4.622 5.644 1.00 15.00 C ATOM 450 CD1 TRP A 39 2.318 5.784 5.168 1.00 15.00 C ATOM 451 CD2 TRP A 39 2.904 3.768 5.943 1.00 15.00 C ATOM 452 NE1 TRP A 39 3.694 5.705 5.146 1.00 15.00 N ATOM 453 CE2 TRP A 39 4.074 4.473 5.622 1.00 15.00 C ATOM 454 CE3 TRP A 39 3.011 2.473 6.451 1.00 15.00 C ATOM 455 CZ2 TRP A 39 5.344 3.921 5.797 1.00 15.00 C ATOM 456 CZ3 TRP A 39 4.264 1.927 6.628 1.00 15.00 C ATOM 457 CH2 TRP A 39 5.416 2.647 6.304 1.00 15.00 C ATOM 0 H TRP A 39 0.276 5.484 3.586 1.00 15.00 H new ATOM 0 HA TRP A 39 0.007 2.731 4.425 1.00 15.00 H new ATOM 0 HB2 TRP A 39 -0.154 5.222 6.151 1.00 15.00 H new ATOM 0 HB3 TRP A 39 0.265 3.598 6.658 1.00 15.00 H new ATOM 0 HD1 TRP A 39 1.740 6.640 4.854 1.00 15.00 H new ATOM 0 HE1 TRP A 39 4.326 6.440 4.829 1.00 15.00 H new ATOM 0 HE3 TRP A 39 2.126 1.907 6.702 1.00 15.00 H new ATOM 0 HZ2 TRP A 39 6.236 4.475 5.543 1.00 15.00 H new ATOM 0 HZ3 TRP A 39 4.357 0.926 7.024 1.00 15.00 H new ATOM 0 HH2 TRP A 39 6.384 2.192 6.455 1.00 15.00 H new ATOM 468 N GLU A 40 -2.414 4.874 4.482 1.00 15.00 N ATOM 469 CA GLU A 40 -3.803 5.140 4.742 1.00 15.00 C ATOM 470 C GLU A 40 -4.679 4.405 3.738 1.00 15.00 C ATOM 471 O GLU A 40 -4.529 4.549 2.525 1.00 15.00 O ATOM 472 CB GLU A 40 -4.049 6.649 4.735 1.00 15.00 C ATOM 473 CG GLU A 40 -3.212 7.398 3.714 1.00 15.00 C ATOM 474 CD GLU A 40 -1.802 7.686 4.205 1.00 15.00 C ATOM 475 OE1 GLU A 40 -1.649 8.510 5.126 1.00 15.00 O1- ATOM 476 OE2 GLU A 40 -0.844 7.080 3.680 1.00 15.00 O ATOM 0 H GLU A 40 -1.941 5.612 3.960 1.00 15.00 H new ATOM 0 HA GLU A 40 -4.071 4.767 5.730 1.00 15.00 H new ATOM 0 HB2 GLU A 40 -5.104 6.835 4.534 1.00 15.00 H new ATOM 0 HB3 GLU A 40 -3.838 7.047 5.727 1.00 15.00 H new ATOM 0 HG2 GLU A 40 -3.160 6.814 2.795 1.00 15.00 H new ATOM 0 HG3 GLU A 40 -3.705 8.338 3.466 1.00 15.00 H new ATOM 483 N ASP A 41 -5.577 3.610 4.288 1.00 15.00 N ATOM 484 CA ASP A 41 -6.442 2.704 3.533 1.00 15.00 C ATOM 485 C ASP A 41 -7.156 3.409 2.385 1.00 15.00 C ATOM 486 O ASP A 41 -7.733 4.482 2.565 1.00 15.00 O ATOM 487 CB ASP A 41 -7.507 2.100 4.456 1.00 15.00 C ATOM 488 CG ASP A 41 -6.947 1.341 5.641 1.00 15.00 C ATOM 489 OD1 ASP A 41 -6.187 1.933 6.434 1.00 15.00 O ATOM 490 OD2 ASP A 41 -7.313 0.160 5.814 1.00 15.00 O1- ATOM 0 H ASP A 41 -5.734 3.570 5.295 1.00 15.00 H new ATOM 0 HA ASP A 41 -5.797 1.928 3.121 1.00 15.00 H new ATOM 0 HB2 ASP A 41 -8.149 2.901 4.823 1.00 15.00 H new ATOM 0 HB3 ASP A 41 -8.137 1.428 3.873 1.00 15.00 H new ATOM 495 N PRO A 42 -7.175 2.783 1.195 1.00 15.00 N ATOM 496 CA PRO A 42 -7.955 3.272 0.050 1.00 15.00 C ATOM 497 C PRO A 42 -9.452 3.213 0.337 1.00 15.00 C ATOM 498 O PRO A 42 -10.277 3.715 -0.429 1.00 15.00 O ATOM 499 CB PRO A 42 -7.584 2.311 -1.084 1.00 15.00 C ATOM 500 CG PRO A 42 -7.097 1.082 -0.397 1.00 15.00 C ATOM 501 CD PRO A 42 -6.432 1.554 0.866 1.00 15.00 C ATOM 0 HA PRO A 42 -7.738 4.314 -0.187 1.00 15.00 H new ATOM 0 HB2 PRO A 42 -8.445 2.096 -1.717 1.00 15.00 H new ATOM 0 HB3 PRO A 42 -6.814 2.736 -1.727 1.00 15.00 H new ATOM 0 HG2 PRO A 42 -7.922 0.405 -0.175 1.00 15.00 H new ATOM 0 HG3 PRO A 42 -6.396 0.534 -1.027 1.00 15.00 H new ATOM 0 HD2 PRO A 42 -6.506 0.813 1.662 1.00 15.00 H new ATOM 0 HD3 PRO A 42 -5.371 1.753 0.713 1.00 15.00 H new ATOM 509 N ARG A 43 -9.785 2.559 1.441 1.00 15.00 N ATOM 510 CA ARG A 43 -11.162 2.409 1.892 1.00 15.00 C ATOM 511 C ARG A 43 -11.651 3.689 2.543 1.00 15.00 C ATOM 512 O ARG A 43 -12.839 3.862 2.806 1.00 15.00 O ATOM 513 CB ARG A 43 -11.240 1.252 2.878 1.00 15.00 C ATOM 514 CG ARG A 43 -10.776 -0.044 2.261 1.00 15.00 C ATOM 515 CD ARG A 43 -10.857 -1.208 3.233 1.00 15.00 C ATOM 516 NE ARG A 43 -9.712 -1.243 4.144 1.00 15.00 N ATOM 517 CZ ARG A 43 -9.058 -2.357 4.470 1.00 15.00 C ATOM 518 NH1 ARG A 43 -9.469 -3.532 4.006 1.00 15.00 N1+ ATOM 519 NH2 ARG A 43 -7.997 -2.292 5.262 1.00 15.00 N ATOM 0 H ARG A 43 -9.102 2.114 2.054 1.00 15.00 H new ATOM 0 HA ARG A 43 -11.801 2.200 1.034 1.00 15.00 H new ATOM 0 HB2 ARG A 43 -10.629 1.478 3.752 1.00 15.00 H new ATOM 0 HB3 ARG A 43 -12.267 1.141 3.227 1.00 15.00 H new ATOM 0 HG2 ARG A 43 -11.384 -0.264 1.383 1.00 15.00 H new ATOM 0 HG3 ARG A 43 -9.748 0.068 1.917 1.00 15.00 H new ATOM 0 HD2 ARG A 43 -11.778 -1.134 3.811 1.00 15.00 H new ATOM 0 HD3 ARG A 43 -10.905 -2.143 2.675 1.00 15.00 H new ATOM 0 HE ARG A 43 -9.396 -0.363 4.553 1.00 15.00 H new ATOM 0 HH11 ARG A 43 -10.287 -3.583 3.399 1.00 15.00 H new ATOM 0 HH12 ARG A 43 -8.967 -4.383 4.257 1.00 15.00 H new ATOM 0 HH21 ARG A 43 -7.683 -1.390 5.621 1.00 15.00 H new ATOM 0 HH22 ARG A 43 -7.495 -3.144 5.513 1.00 15.00 H new ATOM 533 N LEU A 44 -10.707 4.567 2.817 1.00 15.00 N ATOM 534 CA LEU A 44 -11.002 5.878 3.387 1.00 15.00 C ATOM 535 C LEU A 44 -11.477 6.837 2.309 1.00 15.00 C ATOM 536 O LEU A 44 -11.933 7.947 2.586 1.00 15.00 O ATOM 537 CB LEU A 44 -9.779 6.446 4.111 1.00 15.00 C ATOM 538 CG LEU A 44 -9.269 5.607 5.284 1.00 15.00 C ATOM 539 CD1 LEU A 44 -7.956 6.164 5.810 1.00 15.00 C ATOM 540 CD2 LEU A 44 -10.306 5.557 6.396 1.00 15.00 C ATOM 0 H LEU A 44 -9.714 4.398 2.653 1.00 15.00 H new ATOM 0 HA LEU A 44 -11.803 5.757 4.116 1.00 15.00 H new ATOM 0 HB2 LEU A 44 -8.971 6.562 3.389 1.00 15.00 H new ATOM 0 HB3 LEU A 44 -10.024 7.443 4.477 1.00 15.00 H new ATOM 0 HG LEU A 44 -9.095 4.592 4.927 1.00 15.00 H new ATOM 0 HD11 LEU A 44 -7.610 5.553 6.644 1.00 15.00 H new ATOM 0 HD12 LEU A 44 -7.210 6.149 5.015 1.00 15.00 H new ATOM 0 HD13 LEU A 44 -8.105 7.189 6.148 1.00 15.00 H new ATOM 0 HD21 LEU A 44 -9.925 4.956 7.222 1.00 15.00 H new ATOM 0 HD22 LEU A 44 -10.511 6.568 6.748 1.00 15.00 H new ATOM 0 HD23 LEU A 44 -11.225 5.111 6.016 1.00 15.00 H new ATOM 552 N LYS A 45 -11.340 6.396 1.080 1.00 15.00 N ATOM 553 CA LYS A 45 -11.681 7.211 -0.074 1.00 15.00 C ATOM 554 C LYS A 45 -13.057 6.845 -0.614 1.00 15.00 C ATOM 555 O LYS A 45 -14.038 7.500 -0.220 1.00 15.00 O ATOM 556 CB LYS A 45 -10.632 7.056 -1.175 1.00 15.00 C ATOM 557 CG LYS A 45 -9.234 7.495 -0.762 1.00 15.00 C ATOM 558 CD LYS A 45 -9.205 8.915 -0.198 1.00 15.00 C ATOM 559 CE LYS A 45 -9.568 9.978 -1.233 1.00 15.00 C ATOM 560 NZ LYS A 45 -11.036 10.070 -1.479 1.00 15.00 N1+ ATOM 0 H LYS A 45 -10.991 5.466 0.847 1.00 15.00 H new ATOM 0 HA LYS A 45 -11.701 8.252 0.250 1.00 15.00 H new ATOM 0 HB2 LYS A 45 -10.597 6.012 -1.486 1.00 15.00 H new ATOM 0 HB3 LYS A 45 -10.943 7.637 -2.044 1.00 15.00 H new ATOM 0 HG2 LYS A 45 -8.846 6.803 -0.014 1.00 15.00 H new ATOM 0 HG3 LYS A 45 -8.570 7.437 -1.624 1.00 15.00 H new ATOM 0 HD2 LYS A 45 -9.899 8.981 0.640 1.00 15.00 H new ATOM 0 HD3 LYS A 45 -8.210 9.123 0.195 1.00 15.00 H new ATOM 0 HE2 LYS A 45 -9.200 10.947 -0.896 1.00 15.00 H new ATOM 0 HE3 LYS A 45 -9.061 9.753 -2.171 1.00 15.00 H new ATOM 0 HZ1 LYS A 45 -11.273 11.027 -1.810 1.00 15.00 H new ATOM 0 HZ2 LYS A 45 -11.311 9.375 -2.202 1.00 15.00 H new ATOM 0 HZ3 LYS A 45 -11.549 9.872 -0.596 1.00 15.00 H new TER 574 LYS A 45 ATOM 575 N GLN B 112 7.934 10.844 4.323 1.00 15.00 N ATOM 576 CA GLN B 112 7.185 9.611 4.628 1.00 15.00 C ATOM 577 C GLN B 112 6.794 8.892 3.342 1.00 15.00 C ATOM 578 O GLN B 112 5.858 9.300 2.656 1.00 15.00 O ATOM 579 CB GLN B 112 5.941 9.940 5.460 1.00 15.00 C ATOM 580 CG GLN B 112 5.159 8.718 5.907 1.00 15.00 C ATOM 581 CD GLN B 112 6.016 7.724 6.666 1.00 15.00 C ATOM 582 OE1 GLN B 112 6.606 6.825 6.074 1.00 15.00 O ATOM 583 NE2 GLN B 112 6.092 7.883 7.975 1.00 15.00 N ATOM 0 HA GLN B 112 7.826 8.948 5.209 1.00 15.00 H new ATOM 0 HB2 GLN B 112 6.244 10.507 6.340 1.00 15.00 H new ATOM 0 HB3 GLN B 112 5.285 10.585 4.875 1.00 15.00 H new ATOM 0 HG2 GLN B 112 4.329 9.033 6.539 1.00 15.00 H new ATOM 0 HG3 GLN B 112 4.727 8.228 5.034 1.00 15.00 H new ATOM 0 HE21 GLN B 112 5.585 8.644 8.427 1.00 15.00 H new ATOM 0 HE22 GLN B 112 6.658 7.245 8.534 1.00 15.00 H new ATOM 592 N ILE B 113 7.542 7.849 2.998 1.00 15.00 N ATOM 593 CA ILE B 113 7.252 7.053 1.810 1.00 15.00 C ATOM 594 C ILE B 113 7.426 5.564 2.100 1.00 15.00 C ATOM 595 O ILE B 113 8.512 5.116 2.474 1.00 15.00 O ATOM 596 CB ILE B 113 8.121 7.438 0.574 1.00 15.00 C ATOM 597 CG1 ILE B 113 9.629 7.427 0.890 1.00 15.00 C ATOM 598 CG2 ILE B 113 7.697 8.793 0.023 1.00 15.00 C ATOM 599 CD1 ILE B 113 10.132 8.645 1.642 1.00 15.00 C ATOM 0 H ILE B 113 8.356 7.534 3.526 1.00 15.00 H new ATOM 0 HA ILE B 113 6.214 7.271 1.558 1.00 15.00 H new ATOM 0 HB ILE B 113 7.950 6.677 -0.187 1.00 15.00 H new ATOM 0 HG12 ILE B 113 9.856 6.537 1.476 1.00 15.00 H new ATOM 0 HG13 ILE B 113 10.181 7.342 -0.046 1.00 15.00 H new ATOM 0 HG21 ILE B 113 8.315 9.045 -0.839 1.00 15.00 H new ATOM 0 HG22 ILE B 113 6.651 8.751 -0.280 1.00 15.00 H new ATOM 0 HG23 ILE B 113 7.822 9.554 0.793 1.00 15.00 H new ATOM 0 HD11 ILE B 113 11.203 8.547 1.819 1.00 15.00 H new ATOM 0 HD12 ILE B 113 9.942 9.541 1.051 1.00 15.00 H new ATOM 0 HD13 ILE B 113 9.612 8.723 2.597 1.00 15.00 H new ATOM 611 N PRO B 114 6.351 4.777 1.958 1.00 15.00 N ATOM 612 CA PRO B 114 6.405 3.336 2.170 1.00 15.00 C ATOM 613 C PRO B 114 6.964 2.585 0.957 1.00 15.00 C ATOM 614 O PRO B 114 6.660 2.920 -0.186 1.00 15.00 O ATOM 615 CB PRO B 114 4.947 2.950 2.417 1.00 15.00 C ATOM 616 CG PRO B 114 4.111 4.048 1.848 1.00 15.00 C ATOM 617 CD PRO B 114 5.002 5.236 1.594 1.00 15.00 C ATOM 0 HA PRO B 114 7.070 3.075 2.993 1.00 15.00 H new ATOM 0 HB2 PRO B 114 4.712 1.998 1.940 1.00 15.00 H new ATOM 0 HB3 PRO B 114 4.754 2.829 3.483 1.00 15.00 H new ATOM 0 HG2 PRO B 114 3.637 3.724 0.922 1.00 15.00 H new ATOM 0 HG3 PRO B 114 3.311 4.314 2.539 1.00 15.00 H new ATOM 0 HD2 PRO B 114 4.958 5.548 0.550 1.00 15.00 H new ATOM 0 HD3 PRO B 114 4.700 6.093 2.196 1.00 15.00 H new ATOM 625 N PRO B 115 7.813 1.578 1.201 1.00 15.00 N ATOM 626 CA PRO B 115 8.356 0.691 0.155 1.00 15.00 C ATOM 627 C PRO B 115 7.304 0.108 -0.794 1.00 15.00 C ATOM 628 O PRO B 115 6.303 -0.442 -0.347 1.00 15.00 O ATOM 629 CB PRO B 115 8.946 -0.449 0.978 1.00 15.00 C ATOM 630 CG PRO B 115 9.395 0.196 2.234 1.00 15.00 C ATOM 631 CD PRO B 115 8.361 1.242 2.535 1.00 15.00 C ATOM 0 HA PRO B 115 9.044 1.234 -0.493 1.00 15.00 H new ATOM 0 HB2 PRO B 115 8.204 -1.224 1.172 1.00 15.00 H new ATOM 0 HB3 PRO B 115 9.776 -0.926 0.458 1.00 15.00 H new ATOM 0 HG2 PRO B 115 9.468 -0.529 3.044 1.00 15.00 H new ATOM 0 HG3 PRO B 115 10.383 0.642 2.116 1.00 15.00 H new ATOM 0 HD2 PRO B 115 7.588 0.862 3.203 1.00 15.00 H new ATOM 0 HD3 PRO B 115 8.801 2.114 3.020 1.00 15.00 H new ATOM 639 N PRO B 116 7.494 0.252 -2.120 1.00 15.00 N ATOM 640 CA PRO B 116 6.821 -0.488 -3.119 1.00 15.00 C ATOM 641 C PRO B 116 6.821 -1.945 -2.901 1.00 15.00 C ATOM 642 O PRO B 116 7.413 -2.547 -2.004 1.00 15.00 O ATOM 643 CB PRO B 116 7.615 -0.218 -4.419 1.00 15.00 C ATOM 644 CG PRO B 116 8.784 0.528 -3.960 1.00 15.00 C ATOM 645 CD PRO B 116 8.246 1.250 -2.798 1.00 15.00 C ATOM 0 HA PRO B 116 5.775 -0.180 -3.134 1.00 15.00 H new ATOM 0 HB2 PRO B 116 7.901 -1.146 -4.914 1.00 15.00 H new ATOM 0 HB3 PRO B 116 7.028 0.357 -5.135 1.00 15.00 H new ATOM 0 HG2 PRO B 116 9.607 -0.131 -3.686 1.00 15.00 H new ATOM 0 HG3 PRO B 116 9.161 1.208 -4.724 1.00 15.00 H new ATOM 0 HD2 PRO B 116 9.041 1.653 -2.170 1.00 15.00 H new ATOM 0 HD3 PRO B 116 7.621 2.091 -3.099 1.00 15.00 H new ATOM 653 N TYR B 117 6.204 -2.439 -3.860 1.00 15.00 N ATOM 654 CA TYR B 117 5.901 -3.853 -3.983 1.00 15.00 C ATOM 655 C TYR B 117 7.126 -4.639 -4.452 1.00 15.00 C ATOM 656 O TYR B 117 7.807 -4.248 -5.401 1.00 15.00 O ATOM 657 CB TYR B 117 4.713 -4.072 -4.930 1.00 15.00 C ATOM 658 CG TYR B 117 4.994 -3.795 -6.393 1.00 15.00 C ATOM 659 CD1 TYR B 117 4.806 -2.530 -6.939 1.00 15.00 C ATOM 660 CD2 TYR B 117 5.430 -4.811 -7.231 1.00 15.00 C ATOM 661 CE1 TYR B 117 5.051 -2.293 -8.274 1.00 15.00 C ATOM 662 CE2 TYR B 117 5.681 -4.580 -8.565 1.00 15.00 C ATOM 663 CZ TYR B 117 5.489 -3.318 -9.086 1.00 15.00 C ATOM 664 OH TYR B 117 5.735 -3.076 -10.418 1.00 15.00 O ATOM 0 H TYR B 117 5.860 -1.882 -4.642 1.00 15.00 H new ATOM 0 HA TYR B 117 5.624 -4.226 -2.997 1.00 15.00 H new ATOM 0 HB2 TYR B 117 4.375 -5.104 -4.831 1.00 15.00 H new ATOM 0 HB3 TYR B 117 3.890 -3.434 -4.608 1.00 15.00 H new ATOM 0 HD1 TYR B 117 4.464 -1.723 -6.308 1.00 15.00 H new ATOM 0 HD2 TYR B 117 5.575 -5.803 -6.829 1.00 15.00 H new ATOM 0 HE1 TYR B 117 4.900 -1.305 -8.684 1.00 15.00 H new ATOM 0 HE2 TYR B 117 6.026 -5.383 -9.200 1.00 15.00 H new ATOM 0 HH TYR B 117 6.038 -3.902 -10.850 1.00 15.00 H new ATOM 674 N VAL B 118 7.408 -5.742 -3.773 1.00 15.00 N ATOM 675 CA VAL B 118 8.484 -6.635 -4.178 1.00 15.00 C ATOM 676 C VAL B 118 7.941 -7.684 -5.150 1.00 15.00 C ATOM 677 O VAL B 118 8.690 -8.355 -5.857 1.00 15.00 O ATOM 678 CB VAL B 118 9.124 -7.333 -2.954 1.00 15.00 C ATOM 679 CG1 VAL B 118 10.350 -8.139 -3.359 1.00 15.00 C ATOM 680 CG2 VAL B 118 9.486 -6.314 -1.883 1.00 15.00 C ATOM 0 H VAL B 118 6.905 -6.040 -2.937 1.00 15.00 H new ATOM 0 HA VAL B 118 9.255 -6.042 -4.669 1.00 15.00 H new ATOM 0 HB VAL B 118 8.388 -8.023 -2.541 1.00 15.00 H new ATOM 0 HG11 VAL B 118 10.778 -8.618 -2.478 1.00 15.00 H new ATOM 0 HG12 VAL B 118 10.061 -8.902 -4.082 1.00 15.00 H new ATOM 0 HG13 VAL B 118 11.090 -7.476 -3.807 1.00 15.00 H new ATOM 0 HG21 VAL B 118 9.934 -6.825 -1.031 1.00 15.00 H new ATOM 0 HG22 VAL B 118 10.197 -5.595 -2.290 1.00 15.00 H new ATOM 0 HG23 VAL B 118 8.586 -5.791 -1.560 1.00 15.00 H new ATOM 690 N GLU B 119 6.621 -7.800 -5.180 1.00 15.00 N ATOM 691 CA GLU B 119 5.952 -8.761 -6.041 1.00 15.00 C ATOM 692 C GLU B 119 4.683 -8.163 -6.639 1.00 15.00 C ATOM 693 O GLU B 119 3.813 -7.671 -5.915 1.00 15.00 O ATOM 694 CB GLU B 119 5.624 -10.037 -5.261 1.00 15.00 C ATOM 695 CG GLU B 119 4.963 -9.786 -3.913 1.00 15.00 C ATOM 696 CD GLU B 119 4.576 -11.065 -3.198 1.00 15.00 C ATOM 697 OE1 GLU B 119 5.325 -12.060 -3.297 1.00 15.00 O ATOM 698 OE2 GLU B 119 3.529 -11.076 -2.517 1.00 15.00 O1- ATOM 0 H GLU B 119 5.989 -7.235 -4.613 1.00 15.00 H new ATOM 0 HA GLU B 119 6.627 -9.014 -6.858 1.00 15.00 H new ATOM 0 HB2 GLU B 119 4.966 -10.661 -5.866 1.00 15.00 H new ATOM 0 HB3 GLU B 119 6.543 -10.601 -5.104 1.00 15.00 H new ATOM 0 HG2 GLU B 119 5.643 -9.214 -3.282 1.00 15.00 H new ATOM 0 HG3 GLU B 119 4.073 -9.174 -4.059 1.00 15.00 H new ATOM 705 N PRO B 120 4.583 -8.168 -7.974 1.00 15.00 N ATOM 706 CA PRO B 120 3.386 -7.728 -8.688 1.00 15.00 C ATOM 707 C PRO B 120 2.264 -8.751 -8.574 1.00 15.00 C ATOM 708 O PRO B 120 1.306 -8.509 -7.809 1.00 15.00 O ATOM 709 CB PRO B 120 3.847 -7.602 -10.150 1.00 15.00 C ATOM 710 CG PRO B 120 5.328 -7.790 -10.131 1.00 15.00 C ATOM 711 CD PRO B 120 5.635 -8.592 -8.902 1.00 15.00 C ATOM 712 OXT PRO B 120 2.357 -9.812 -9.227 1.00 15.00 O ATOM 0 HA PRO B 120 2.987 -6.798 -8.284 1.00 15.00 H new ATOM 0 HB2 PRO B 120 3.366 -8.353 -10.777 1.00 15.00 H new ATOM 0 HB3 PRO B 120 3.582 -6.627 -10.560 1.00 15.00 H new ATOM 0 HG2 PRO B 120 5.666 -8.309 -11.028 1.00 15.00 H new ATOM 0 HG3 PRO B 120 5.842 -6.829 -10.106 1.00 15.00 H new ATOM 0 HD2 PRO B 120 5.596 -9.664 -9.097 1.00 15.00 H new ATOM 0 HD3 PRO B 120 6.630 -8.375 -8.514 1.00 15.00 H new TER 720 PRO B 120