USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=8 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 Set 1.1: A 35 LYS NZ :NH3+ -163:sc= -0.0761 (180deg=-0.332) USER MOD Set 1.2: B 117 TYR OH : rot 180:sc= -0.118 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 HIS : no HE2:sc= -9.19! C(o=-9.2!,f=-4.1!) USER MOD Single : A 24 ASN : amide:sc= -1.5! C(o=-1.5!,f=-6.8!) USER MOD Single : A 32 HIS : no HE2:sc= -5.55! C(o=-5.5!,f=-6!) USER MOD Single : A 33 ASN : amide:sc= 2.5 K(o=2.5,f=-0.36) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 103:sc= 0.445 USER MOD Single : A 37 THR OG1 : rot 166:sc= 0.908 USER MOD Single : A 38 THR OG1 : rot -165:sc= -1.45! USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0.873 (180deg=0.873) USER MOD Single : B 112 GLN : amide:sc= -0.863 K(o=-0.86,f=-1.6) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 12 -13.342 -6.052 -1.574 1.00 15.00 N ATOM 2 CA PHE A 12 -14.034 -4.759 -1.389 1.00 15.00 C ATOM 3 C PHE A 12 -13.062 -3.592 -1.545 1.00 15.00 C ATOM 4 O PHE A 12 -13.444 -2.427 -1.453 1.00 15.00 O ATOM 5 CB PHE A 12 -14.713 -4.726 -0.009 1.00 15.00 C ATOM 6 CG PHE A 12 -15.578 -3.516 0.225 1.00 15.00 C ATOM 7 CD1 PHE A 12 -16.758 -3.345 -0.481 1.00 15.00 C ATOM 8 CD2 PHE A 12 -15.211 -2.553 1.151 1.00 15.00 C ATOM 9 CE1 PHE A 12 -17.556 -2.237 -0.267 1.00 15.00 C ATOM 10 CE2 PHE A 12 -16.004 -1.443 1.370 1.00 15.00 C ATOM 11 CZ PHE A 12 -17.177 -1.284 0.659 1.00 15.00 C ATOM 0 HA PHE A 12 -14.798 -4.657 -2.160 1.00 15.00 H new ATOM 0 HB2 PHE A 12 -15.323 -5.622 0.105 1.00 15.00 H new ATOM 0 HB3 PHE A 12 -13.944 -4.764 0.763 1.00 15.00 H new ATOM 0 HD1 PHE A 12 -17.058 -4.086 -1.207 1.00 15.00 H new ATOM 0 HD2 PHE A 12 -14.294 -2.671 1.709 1.00 15.00 H new ATOM 0 HE1 PHE A 12 -18.474 -2.116 -0.823 1.00 15.00 H new ATOM 0 HE2 PHE A 12 -15.707 -0.701 2.096 1.00 15.00 H new ATOM 0 HZ PHE A 12 -17.797 -0.416 0.826 1.00 15.00 H new ATOM 21 N LEU A 13 -11.809 -3.906 -1.815 1.00 15.00 N ATOM 22 CA LEU A 13 -10.795 -2.876 -1.976 1.00 15.00 C ATOM 23 C LEU A 13 -10.184 -2.959 -3.372 1.00 15.00 C ATOM 24 O LEU A 13 -10.182 -4.025 -3.991 1.00 15.00 O ATOM 25 CB LEU A 13 -9.727 -2.990 -0.871 1.00 15.00 C ATOM 26 CG LEU A 13 -8.860 -4.250 -0.881 1.00 15.00 C ATOM 27 CD1 LEU A 13 -7.535 -3.984 -1.577 1.00 15.00 C ATOM 28 CD2 LEU A 13 -8.629 -4.740 0.540 1.00 15.00 C ATOM 0 H LEU A 13 -11.468 -4.861 -1.927 1.00 15.00 H new ATOM 0 HA LEU A 13 -11.259 -1.895 -1.874 1.00 15.00 H new ATOM 0 HB2 LEU A 13 -9.069 -2.124 -0.943 1.00 15.00 H new ATOM 0 HB3 LEU A 13 -10.229 -2.930 0.095 1.00 15.00 H new ATOM 0 HG LEU A 13 -9.385 -5.027 -1.436 1.00 15.00 H new ATOM 0 HD11 LEU A 13 -6.933 -4.893 -1.573 1.00 15.00 H new ATOM 0 HD12 LEU A 13 -7.720 -3.675 -2.606 1.00 15.00 H new ATOM 0 HD13 LEU A 13 -7.000 -3.193 -1.052 1.00 15.00 H new ATOM 0 HD21 LEU A 13 -8.011 -5.637 0.519 1.00 15.00 H new ATOM 0 HD22 LEU A 13 -8.123 -3.964 1.115 1.00 15.00 H new ATOM 0 HD23 LEU A 13 -9.587 -4.970 1.006 1.00 15.00 H new ATOM 40 N PRO A 14 -9.672 -1.828 -3.888 1.00 15.00 N ATOM 41 CA PRO A 14 -9.117 -1.719 -5.235 1.00 15.00 C ATOM 42 C PRO A 14 -8.113 -2.760 -5.618 1.00 15.00 C ATOM 43 O PRO A 14 -7.354 -3.300 -4.816 1.00 15.00 O ATOM 44 CB PRO A 14 -8.452 -0.382 -5.264 1.00 15.00 C ATOM 45 CG PRO A 14 -9.257 0.406 -4.351 1.00 15.00 C ATOM 46 CD PRO A 14 -9.599 -0.520 -3.211 1.00 15.00 C ATOM 0 HA PRO A 14 -9.930 -1.857 -5.948 1.00 15.00 H new ATOM 0 HB2 PRO A 14 -7.414 -0.441 -4.938 1.00 15.00 H new ATOM 0 HB3 PRO A 14 -8.447 0.044 -6.267 1.00 15.00 H new ATOM 0 HG2 PRO A 14 -8.708 1.278 -3.997 1.00 15.00 H new ATOM 0 HG3 PRO A 14 -10.158 0.774 -4.841 1.00 15.00 H new ATOM 0 HD2 PRO A 14 -8.837 -0.506 -2.432 1.00 15.00 H new ATOM 0 HD3 PRO A 14 -10.544 -0.253 -2.738 1.00 15.00 H new ATOM 54 N LYS A 15 -8.127 -2.971 -6.888 1.00 15.00 N ATOM 55 CA LYS A 15 -7.320 -4.000 -7.530 1.00 15.00 C ATOM 56 C LYS A 15 -5.853 -3.608 -7.499 1.00 15.00 C ATOM 57 O LYS A 15 -5.515 -2.439 -7.662 1.00 15.00 O ATOM 58 CB LYS A 15 -7.756 -4.205 -8.975 1.00 15.00 C ATOM 59 CG LYS A 15 -9.128 -4.833 -9.126 1.00 15.00 C ATOM 60 CD LYS A 15 -9.477 -5.007 -10.591 1.00 15.00 C ATOM 61 CE LYS A 15 -8.531 -5.976 -11.286 1.00 15.00 C ATOM 62 NZ LYS A 15 -8.713 -5.965 -12.760 1.00 15.00 N1+ ATOM 0 H LYS A 15 -8.702 -2.435 -7.538 1.00 15.00 H new ATOM 0 HA LYS A 15 -7.461 -4.932 -6.983 1.00 15.00 H new ATOM 0 HB2 LYS A 15 -7.752 -3.241 -9.484 1.00 15.00 H new ATOM 0 HB3 LYS A 15 -7.023 -4.835 -9.478 1.00 15.00 H new ATOM 0 HG2 LYS A 15 -9.148 -5.801 -8.624 1.00 15.00 H new ATOM 0 HG3 LYS A 15 -9.876 -4.206 -8.640 1.00 15.00 H new ATOM 0 HD2 LYS A 15 -10.500 -5.371 -10.680 1.00 15.00 H new ATOM 0 HD3 LYS A 15 -9.438 -4.039 -11.091 1.00 15.00 H new ATOM 0 HE2 LYS A 15 -7.501 -5.713 -11.045 1.00 15.00 H new ATOM 0 HE3 LYS A 15 -8.700 -6.984 -10.907 1.00 15.00 H new ATOM 0 HZ1 LYS A 15 -8.051 -6.638 -13.197 1.00 15.00 H new ATOM 0 HZ2 LYS A 15 -9.689 -6.240 -12.991 1.00 15.00 H new ATOM 0 HZ3 LYS A 15 -8.527 -5.009 -13.126 1.00 15.00 H new ATOM 76 N GLY A 16 -4.990 -4.592 -7.310 1.00 15.00 N ATOM 77 CA GLY A 16 -3.561 -4.340 -7.227 1.00 15.00 C ATOM 78 C GLY A 16 -3.165 -3.641 -5.941 1.00 15.00 C ATOM 79 O GLY A 16 -1.999 -3.295 -5.753 1.00 15.00 O ATOM 0 H GLY A 16 -5.254 -5.572 -7.211 1.00 15.00 H new ATOM 0 HA2 GLY A 16 -3.024 -5.286 -7.302 1.00 15.00 H new ATOM 0 HA3 GLY A 16 -3.253 -3.731 -8.077 1.00 15.00 H new ATOM 83 N TRP A 17 -4.129 -3.429 -5.058 1.00 15.00 N ATOM 84 CA TRP A 17 -3.859 -2.815 -3.772 1.00 15.00 C ATOM 85 C TRP A 17 -3.528 -3.877 -2.743 1.00 15.00 C ATOM 86 O TRP A 17 -4.368 -4.698 -2.379 1.00 15.00 O ATOM 87 CB TRP A 17 -5.046 -1.974 -3.311 1.00 15.00 C ATOM 88 CG TRP A 17 -5.038 -0.586 -3.870 1.00 15.00 C ATOM 89 CD1 TRP A 17 -5.314 -0.212 -5.154 1.00 15.00 C ATOM 90 CD2 TRP A 17 -4.734 0.618 -3.159 1.00 15.00 C ATOM 91 NE1 TRP A 17 -5.212 1.149 -5.280 1.00 15.00 N ATOM 92 CE2 TRP A 17 -4.851 1.682 -4.072 1.00 15.00 C ATOM 93 CE3 TRP A 17 -4.374 0.900 -1.840 1.00 15.00 C ATOM 94 CZ2 TRP A 17 -4.624 3.007 -3.706 1.00 15.00 C ATOM 95 CZ3 TRP A 17 -4.149 2.214 -1.478 1.00 15.00 C ATOM 96 CH2 TRP A 17 -4.274 3.253 -2.408 1.00 15.00 C ATOM 0 H TRP A 17 -5.107 -3.675 -5.211 1.00 15.00 H new ATOM 0 HA TRP A 17 -2.999 -2.154 -3.881 1.00 15.00 H new ATOM 0 HB2 TRP A 17 -5.971 -2.471 -3.604 1.00 15.00 H new ATOM 0 HB3 TRP A 17 -5.044 -1.920 -2.222 1.00 15.00 H new ATOM 0 HD1 TRP A 17 -5.575 -0.890 -5.954 1.00 15.00 H new ATOM 0 HE1 TRP A 17 -5.378 1.679 -6.136 1.00 15.00 H new ATOM 0 HE3 TRP A 17 -4.273 0.105 -1.116 1.00 15.00 H new ATOM 0 HZ2 TRP A 17 -4.721 3.810 -4.422 1.00 15.00 H new ATOM 0 HZ3 TRP A 17 -3.872 2.444 -0.460 1.00 15.00 H new ATOM 0 HH2 TRP A 17 -4.090 4.270 -2.093 1.00 15.00 H new ATOM 107 N GLU A 18 -2.289 -3.864 -2.297 1.00 15.00 N ATOM 108 CA GLU A 18 -1.806 -4.862 -1.365 1.00 15.00 C ATOM 109 C GLU A 18 -1.587 -4.278 0.008 1.00 15.00 C ATOM 110 O GLU A 18 -1.199 -3.125 0.156 1.00 15.00 O ATOM 111 CB GLU A 18 -0.506 -5.461 -1.868 1.00 15.00 C ATOM 112 CG GLU A 18 -0.697 -6.717 -2.687 1.00 15.00 C ATOM 113 CD GLU A 18 -1.255 -7.876 -1.884 1.00 15.00 C ATOM 114 OE1 GLU A 18 -2.442 -7.839 -1.506 1.00 15.00 O ATOM 115 OE2 GLU A 18 -0.508 -8.843 -1.641 1.00 15.00 O1- ATOM 0 H GLU A 18 -1.594 -3.168 -2.567 1.00 15.00 H new ATOM 0 HA GLU A 18 -2.568 -5.638 -1.291 1.00 15.00 H new ATOM 0 HB2 GLU A 18 0.017 -4.719 -2.472 1.00 15.00 H new ATOM 0 HB3 GLU A 18 0.134 -5.687 -1.015 1.00 15.00 H new ATOM 0 HG2 GLU A 18 -1.369 -6.502 -3.518 1.00 15.00 H new ATOM 0 HG3 GLU A 18 0.260 -7.010 -3.119 1.00 15.00 H new ATOM 122 N VAL A 19 -1.777 -5.115 0.996 1.00 15.00 N ATOM 123 CA VAL A 19 -1.605 -4.724 2.383 1.00 15.00 C ATOM 124 C VAL A 19 -0.484 -5.542 2.996 1.00 15.00 C ATOM 125 O VAL A 19 -0.684 -6.693 3.386 1.00 15.00 O ATOM 126 CB VAL A 19 -2.886 -4.931 3.222 1.00 15.00 C ATOM 127 CG1 VAL A 19 -2.748 -4.257 4.582 1.00 15.00 C ATOM 128 CG2 VAL A 19 -4.114 -4.423 2.479 1.00 15.00 C ATOM 0 H VAL A 19 -2.055 -6.088 0.868 1.00 15.00 H new ATOM 0 HA VAL A 19 -1.369 -3.660 2.393 1.00 15.00 H new ATOM 0 HB VAL A 19 -3.019 -6.001 3.385 1.00 15.00 H new ATOM 0 HG11 VAL A 19 -3.659 -4.413 5.159 1.00 15.00 H new ATOM 0 HG12 VAL A 19 -1.901 -4.687 5.117 1.00 15.00 H new ATOM 0 HG13 VAL A 19 -2.585 -3.188 4.444 1.00 15.00 H new ATOM 0 HG21 VAL A 19 -5.001 -4.581 3.092 1.00 15.00 H new ATOM 0 HG22 VAL A 19 -4.000 -3.359 2.273 1.00 15.00 H new ATOM 0 HG23 VAL A 19 -4.221 -4.965 1.539 1.00 15.00 H new ATOM 138 N ARG A 20 0.699 -4.967 3.050 1.00 15.00 N ATOM 139 CA ARG A 20 1.838 -5.669 3.597 1.00 15.00 C ATOM 140 C ARG A 20 2.265 -5.029 4.904 1.00 15.00 C ATOM 141 O ARG A 20 2.191 -3.821 5.057 1.00 15.00 O ATOM 142 CB ARG A 20 3.004 -5.655 2.612 1.00 15.00 C ATOM 143 CG ARG A 20 4.057 -6.698 2.940 1.00 15.00 C ATOM 144 CD ARG A 20 3.612 -8.087 2.505 1.00 15.00 C ATOM 145 NE ARG A 20 3.303 -8.133 1.075 1.00 15.00 N ATOM 146 CZ ARG A 20 2.187 -8.658 0.568 1.00 15.00 C ATOM 147 NH1 ARG A 20 1.297 -9.239 1.365 1.00 15.00 N1+ ATOM 148 NH2 ARG A 20 1.966 -8.617 -0.736 1.00 15.00 N ATOM 0 H ARG A 20 0.895 -4.021 2.724 1.00 15.00 H new ATOM 0 HA ARG A 20 1.548 -6.704 3.780 1.00 15.00 H new ATOM 0 HB2 ARG A 20 2.626 -5.830 1.605 1.00 15.00 H new ATOM 0 HB3 ARG A 20 3.464 -4.667 2.613 1.00 15.00 H new ATOM 0 HG2 ARG A 20 4.993 -6.442 2.444 1.00 15.00 H new ATOM 0 HG3 ARG A 20 4.253 -6.696 4.012 1.00 15.00 H new ATOM 0 HD2 ARG A 20 4.397 -8.808 2.731 1.00 15.00 H new ATOM 0 HD3 ARG A 20 2.733 -8.383 3.077 1.00 15.00 H new ATOM 0 HE ARG A 20 3.984 -7.739 0.426 1.00 15.00 H new ATOM 0 HH11 ARG A 20 1.466 -9.285 2.370 1.00 15.00 H new ATOM 0 HH12 ARG A 20 0.445 -9.639 0.972 1.00 15.00 H new ATOM 0 HH21 ARG A 20 2.650 -8.183 -1.356 1.00 15.00 H new ATOM 0 HH22 ARG A 20 1.112 -9.019 -1.121 1.00 15.00 H new ATOM 162 N HIS A 21 2.743 -5.839 5.821 1.00 15.00 N ATOM 163 CA HIS A 21 3.210 -5.347 7.113 1.00 15.00 C ATOM 164 C HIS A 21 4.729 -5.292 7.077 1.00 15.00 C ATOM 165 O HIS A 21 5.385 -6.327 6.966 1.00 15.00 O ATOM 166 CB HIS A 21 2.768 -6.284 8.242 1.00 15.00 C ATOM 167 CG HIS A 21 1.885 -5.703 9.331 1.00 15.00 C ATOM 168 ND1 HIS A 21 1.468 -6.484 10.385 1.00 15.00 N ATOM 169 CD2 HIS A 21 1.314 -4.470 9.548 1.00 15.00 C ATOM 170 CE1 HIS A 21 0.691 -5.787 11.182 1.00 15.00 C ATOM 171 NE2 HIS A 21 0.576 -4.566 10.704 1.00 15.00 N ATOM 0 H HIS A 21 2.822 -6.849 5.702 1.00 15.00 H new ATOM 0 HA HIS A 21 2.787 -4.360 7.299 1.00 15.00 H new ATOM 0 HB2 HIS A 21 2.239 -7.125 7.793 1.00 15.00 H new ATOM 0 HB3 HIS A 21 3.664 -6.687 8.715 1.00 15.00 H new ATOM 0 HD1 HIS A 21 1.725 -7.461 10.526 1.00 15.00 H new ATOM 0 HD2 HIS A 21 1.425 -3.593 8.928 1.00 15.00 H new ATOM 0 HE1 HIS A 21 0.223 -6.156 12.083 1.00 15.00 H new ATOM 180 N ALA A 22 5.285 -4.094 7.120 1.00 15.00 N ATOM 181 CA ALA A 22 6.728 -3.925 7.149 1.00 15.00 C ATOM 182 C ALA A 22 7.282 -4.503 8.448 1.00 15.00 C ATOM 183 O ALA A 22 6.533 -4.673 9.411 1.00 15.00 O ATOM 184 CB ALA A 22 7.086 -2.451 7.003 1.00 15.00 C ATOM 0 H ALA A 22 4.758 -3.221 7.136 1.00 15.00 H new ATOM 0 HA ALA A 22 7.177 -4.462 6.313 1.00 15.00 H new ATOM 0 HB1 ALA A 22 8.170 -2.336 7.026 1.00 15.00 H new ATOM 0 HB2 ALA A 22 6.701 -2.075 6.055 1.00 15.00 H new ATOM 0 HB3 ALA A 22 6.644 -1.886 7.824 1.00 15.00 H new ATOM 190 N PRO A 23 8.585 -4.829 8.501 1.00 15.00 N ATOM 191 CA PRO A 23 9.199 -5.443 9.688 1.00 15.00 C ATOM 192 C PRO A 23 9.088 -4.577 10.947 1.00 15.00 C ATOM 193 O PRO A 23 9.353 -5.045 12.052 1.00 15.00 O ATOM 194 CB PRO A 23 10.668 -5.626 9.290 1.00 15.00 C ATOM 195 CG PRO A 23 10.667 -5.596 7.802 1.00 15.00 C ATOM 196 CD PRO A 23 9.562 -4.658 7.411 1.00 15.00 C ATOM 0 HA PRO A 23 8.695 -6.373 9.952 1.00 15.00 H new ATOM 0 HB2 PRO A 23 11.291 -4.831 9.701 1.00 15.00 H new ATOM 0 HB3 PRO A 23 11.065 -6.569 9.666 1.00 15.00 H new ATOM 0 HG2 PRO A 23 11.627 -5.251 7.417 1.00 15.00 H new ATOM 0 HG3 PRO A 23 10.498 -6.591 7.391 1.00 15.00 H new ATOM 0 HD2 PRO A 23 9.912 -3.628 7.340 1.00 15.00 H new ATOM 0 HD3 PRO A 23 9.136 -4.917 6.442 1.00 15.00 H new ATOM 204 N ASN A 24 8.720 -3.310 10.773 1.00 15.00 N ATOM 205 CA ASN A 24 8.505 -2.414 11.898 1.00 15.00 C ATOM 206 C ASN A 24 7.126 -2.667 12.486 1.00 15.00 C ATOM 207 O ASN A 24 6.785 -2.162 13.551 1.00 15.00 O ATOM 208 CB ASN A 24 8.659 -0.943 11.484 1.00 15.00 C ATOM 209 CG ASN A 24 7.537 -0.439 10.590 1.00 15.00 C ATOM 210 OD1 ASN A 24 6.932 -1.197 9.832 1.00 15.00 O ATOM 211 ND2 ASN A 24 7.262 0.855 10.665 1.00 15.00 N ATOM 0 H ASN A 24 8.565 -2.883 9.860 1.00 15.00 H new ATOM 0 HA ASN A 24 9.264 -2.616 12.654 1.00 15.00 H new ATOM 0 HB2 ASN A 24 8.702 -0.325 12.381 1.00 15.00 H new ATOM 0 HB3 ASN A 24 9.609 -0.818 10.965 1.00 15.00 H new ATOM 0 HD21 ASN A 24 6.527 1.255 10.082 1.00 15.00 H new ATOM 0 HD22 ASN A 24 7.786 1.451 11.306 1.00 15.00 H new ATOM 218 N GLY A 25 6.330 -3.437 11.756 1.00 15.00 N ATOM 219 CA GLY A 25 5.029 -3.827 12.235 1.00 15.00 C ATOM 220 C GLY A 25 3.914 -2.931 11.729 1.00 15.00 C ATOM 221 O GLY A 25 2.869 -2.809 12.368 1.00 15.00 O ATOM 0 H GLY A 25 6.570 -3.799 10.833 1.00 15.00 H new ATOM 0 HA2 GLY A 25 4.829 -4.854 11.929 1.00 15.00 H new ATOM 0 HA3 GLY A 25 5.031 -3.814 13.325 1.00 15.00 H new ATOM 225 N ARG A 26 4.125 -2.309 10.578 1.00 15.00 N ATOM 226 CA ARG A 26 3.121 -1.427 9.997 1.00 15.00 C ATOM 227 C ARG A 26 2.721 -1.888 8.600 1.00 15.00 C ATOM 228 O ARG A 26 3.568 -2.260 7.800 1.00 15.00 O ATOM 229 CB ARG A 26 3.646 0.012 9.935 1.00 15.00 C ATOM 230 CG ARG A 26 3.781 0.666 11.303 1.00 15.00 C ATOM 231 CD ARG A 26 2.437 0.747 12.015 1.00 15.00 C ATOM 232 NE ARG A 26 1.452 1.499 11.238 1.00 15.00 N ATOM 233 CZ ARG A 26 0.132 1.318 11.319 1.00 15.00 C ATOM 234 NH1 ARG A 26 -0.374 0.406 12.145 1.00 15.00 N1+ ATOM 235 NH2 ARG A 26 -0.678 2.049 10.565 1.00 15.00 N ATOM 0 H ARG A 26 4.980 -2.398 10.029 1.00 15.00 H new ATOM 0 HA ARG A 26 2.239 -1.463 10.637 1.00 15.00 H new ATOM 0 HB2 ARG A 26 4.618 0.015 9.441 1.00 15.00 H new ATOM 0 HB3 ARG A 26 2.974 0.610 9.319 1.00 15.00 H new ATOM 0 HG2 ARG A 26 4.484 0.097 11.912 1.00 15.00 H new ATOM 0 HG3 ARG A 26 4.196 1.668 11.190 1.00 15.00 H new ATOM 0 HD2 ARG A 26 2.062 -0.260 12.199 1.00 15.00 H new ATOM 0 HD3 ARG A 26 2.570 1.220 12.988 1.00 15.00 H new ATOM 0 HE ARG A 26 1.797 2.209 10.591 1.00 15.00 H new ATOM 0 HH11 ARG A 26 0.248 -0.161 12.722 1.00 15.00 H new ATOM 0 HH12 ARG A 26 -1.384 0.273 12.201 1.00 15.00 H new ATOM 0 HH21 ARG A 26 -0.291 2.745 9.927 1.00 15.00 H new ATOM 0 HH22 ARG A 26 -1.688 1.915 10.623 1.00 15.00 H new ATOM 249 N PRO A 27 1.420 -1.818 8.280 1.00 15.00 N ATOM 250 CA PRO A 27 0.920 -2.136 6.946 1.00 15.00 C ATOM 251 C PRO A 27 0.927 -0.930 6.021 1.00 15.00 C ATOM 252 O PRO A 27 0.293 0.096 6.266 1.00 15.00 O ATOM 253 CB PRO A 27 -0.542 -2.507 7.216 1.00 15.00 C ATOM 254 CG PRO A 27 -0.907 -1.639 8.370 1.00 15.00 C ATOM 255 CD PRO A 27 0.324 -1.621 9.231 1.00 15.00 C ATOM 0 HA PRO A 27 1.526 -2.904 6.465 1.00 15.00 H new ATOM 0 HB2 PRO A 27 -1.174 -2.311 6.349 1.00 15.00 H new ATOM 0 HB3 PRO A 27 -0.651 -3.564 7.457 1.00 15.00 H new ATOM 0 HG2 PRO A 27 -1.177 -0.635 8.042 1.00 15.00 H new ATOM 0 HG3 PRO A 27 -1.764 -2.038 8.912 1.00 15.00 H new ATOM 0 HD2 PRO A 27 0.424 -0.677 9.766 1.00 15.00 H new ATOM 0 HD3 PRO A 27 0.299 -2.411 9.981 1.00 15.00 H new ATOM 263 N PHE A 28 1.719 -1.070 4.982 1.00 15.00 N ATOM 264 CA PHE A 28 1.797 -0.101 3.925 1.00 15.00 C ATOM 265 C PHE A 28 1.069 -0.662 2.716 1.00 15.00 C ATOM 266 O PHE A 28 1.370 -1.762 2.245 1.00 15.00 O ATOM 267 CB PHE A 28 3.268 0.253 3.605 1.00 15.00 C ATOM 268 CG PHE A 28 4.174 -0.918 3.270 1.00 15.00 C ATOM 269 CD1 PHE A 28 4.333 -1.980 4.150 1.00 15.00 C ATOM 270 CD2 PHE A 28 4.889 -0.942 2.081 1.00 15.00 C ATOM 271 CE1 PHE A 28 5.170 -3.035 3.850 1.00 15.00 C ATOM 272 CE2 PHE A 28 5.728 -2.000 1.779 1.00 15.00 C ATOM 273 CZ PHE A 28 5.868 -3.047 2.663 1.00 15.00 C ATOM 0 H PHE A 28 2.334 -1.873 4.850 1.00 15.00 H new ATOM 0 HA PHE A 28 1.320 0.830 4.230 1.00 15.00 H new ATOM 0 HB2 PHE A 28 3.280 0.948 2.766 1.00 15.00 H new ATOM 0 HB3 PHE A 28 3.689 0.780 4.461 1.00 15.00 H new ATOM 0 HD1 PHE A 28 3.792 -1.980 5.085 1.00 15.00 H new ATOM 0 HD2 PHE A 28 4.789 -0.124 1.382 1.00 15.00 H new ATOM 0 HE1 PHE A 28 5.278 -3.853 4.547 1.00 15.00 H new ATOM 0 HE2 PHE A 28 6.275 -2.005 0.848 1.00 15.00 H new ATOM 0 HZ PHE A 28 6.522 -3.873 2.426 1.00 15.00 H new ATOM 283 N PHE A 29 0.098 0.085 2.230 1.00 15.00 N ATOM 284 CA PHE A 29 -0.749 -0.382 1.156 1.00 15.00 C ATOM 285 C PHE A 29 -0.133 0.005 -0.166 1.00 15.00 C ATOM 286 O PHE A 29 0.003 1.188 -0.490 1.00 15.00 O ATOM 287 CB PHE A 29 -2.163 0.199 1.260 1.00 15.00 C ATOM 288 CG PHE A 29 -2.883 -0.136 2.535 1.00 15.00 C ATOM 289 CD1 PHE A 29 -2.475 0.393 3.749 1.00 15.00 C ATOM 290 CD2 PHE A 29 -3.975 -0.985 2.515 1.00 15.00 C ATOM 291 CE1 PHE A 29 -3.140 0.079 4.917 1.00 15.00 C ATOM 292 CE2 PHE A 29 -4.645 -1.303 3.679 1.00 15.00 C ATOM 293 CZ PHE A 29 -4.228 -0.770 4.879 1.00 15.00 C ATOM 0 H PHE A 29 -0.123 1.023 2.565 1.00 15.00 H new ATOM 0 HA PHE A 29 -0.830 -1.467 1.230 1.00 15.00 H new ATOM 0 HB2 PHE A 29 -2.104 1.283 1.165 1.00 15.00 H new ATOM 0 HB3 PHE A 29 -2.754 -0.163 0.418 1.00 15.00 H new ATOM 0 HD1 PHE A 29 -1.626 1.060 3.782 1.00 15.00 H new ATOM 0 HD2 PHE A 29 -4.307 -1.404 1.577 1.00 15.00 H new ATOM 0 HE1 PHE A 29 -2.810 0.496 5.857 1.00 15.00 H new ATOM 0 HE2 PHE A 29 -5.495 -1.969 3.649 1.00 15.00 H new ATOM 0 HZ PHE A 29 -4.752 -1.016 5.790 1.00 15.00 H new ATOM 303 N ILE A 30 0.270 -0.997 -0.912 1.00 15.00 N ATOM 304 CA ILE A 30 0.934 -0.767 -2.164 1.00 15.00 C ATOM 305 C ILE A 30 -0.051 -0.808 -3.301 1.00 15.00 C ATOM 306 O ILE A 30 -0.816 -1.761 -3.452 1.00 15.00 O ATOM 307 CB ILE A 30 2.038 -1.796 -2.447 1.00 15.00 C ATOM 308 CG1 ILE A 30 2.907 -1.992 -1.219 1.00 15.00 C ATOM 309 CG2 ILE A 30 2.893 -1.320 -3.615 1.00 15.00 C ATOM 310 CD1 ILE A 30 3.894 -3.133 -1.339 1.00 15.00 C ATOM 0 H ILE A 30 0.147 -1.980 -0.669 1.00 15.00 H new ATOM 0 HA ILE A 30 1.392 0.219 -2.086 1.00 15.00 H new ATOM 0 HB ILE A 30 1.574 -2.749 -2.701 1.00 15.00 H new ATOM 0 HG12 ILE A 30 3.455 -1.070 -1.023 1.00 15.00 H new ATOM 0 HG13 ILE A 30 2.265 -2.170 -0.357 1.00 15.00 H new ATOM 0 HG21 ILE A 30 3.676 -2.051 -3.815 1.00 15.00 H new ATOM 0 HG22 ILE A 30 2.268 -1.207 -4.501 1.00 15.00 H new ATOM 0 HG23 ILE A 30 3.347 -0.361 -3.366 1.00 15.00 H new ATOM 0 HD11 ILE A 30 4.477 -3.208 -0.421 1.00 15.00 H new ATOM 0 HD12 ILE A 30 3.354 -4.066 -1.503 1.00 15.00 H new ATOM 0 HD13 ILE A 30 4.563 -2.949 -2.180 1.00 15.00 H new ATOM 322 N ASP A 31 -0.012 0.228 -4.091 1.00 15.00 N ATOM 323 CA ASP A 31 -0.740 0.277 -5.338 1.00 15.00 C ATOM 324 C ASP A 31 0.155 -0.269 -6.432 1.00 15.00 C ATOM 325 O ASP A 31 1.115 0.380 -6.855 1.00 15.00 O ATOM 326 CB ASP A 31 -1.191 1.701 -5.665 1.00 15.00 C ATOM 327 CG ASP A 31 -1.448 1.902 -7.144 1.00 15.00 C ATOM 328 OD1 ASP A 31 -2.272 1.165 -7.720 1.00 15.00 O ATOM 329 OD2 ASP A 31 -0.809 2.794 -7.738 1.00 15.00 O1- ATOM 0 H ASP A 31 0.528 1.070 -3.891 1.00 15.00 H new ATOM 0 HA ASP A 31 -1.642 -0.329 -5.256 1.00 15.00 H new ATOM 0 HB2 ASP A 31 -2.100 1.928 -5.107 1.00 15.00 H new ATOM 0 HB3 ASP A 31 -0.429 2.406 -5.333 1.00 15.00 H new ATOM 334 N HIS A 32 -0.131 -1.489 -6.843 1.00 15.00 N ATOM 335 CA HIS A 32 0.712 -2.198 -7.792 1.00 15.00 C ATOM 336 C HIS A 32 0.348 -1.814 -9.225 1.00 15.00 C ATOM 337 O HIS A 32 0.931 -2.324 -10.178 1.00 15.00 O ATOM 338 CB HIS A 32 0.592 -3.721 -7.579 1.00 15.00 C ATOM 339 CG HIS A 32 1.139 -4.202 -6.251 1.00 15.00 C ATOM 340 ND1 HIS A 32 1.882 -5.362 -6.090 1.00 15.00 N ATOM 341 CD2 HIS A 32 1.023 -3.677 -5.008 1.00 15.00 C ATOM 342 CE1 HIS A 32 2.182 -5.513 -4.803 1.00 15.00 C ATOM 343 NE2 HIS A 32 1.671 -4.508 -4.136 1.00 15.00 N ATOM 0 H HIS A 32 -0.948 -2.016 -6.533 1.00 15.00 H new ATOM 0 HA HIS A 32 1.749 -1.910 -7.621 1.00 15.00 H new ATOM 0 HB2 HIS A 32 -0.457 -4.006 -7.653 1.00 15.00 H new ATOM 0 HB3 HIS A 32 1.119 -4.233 -8.384 1.00 15.00 H new ATOM 0 HD1 HIS A 32 2.155 -5.998 -6.839 1.00 15.00 H new ATOM 0 HD2 HIS A 32 0.509 -2.763 -4.750 1.00 15.00 H new ATOM 0 HE1 HIS A 32 2.751 -6.327 -4.379 1.00 15.00 H new ATOM 352 N ASN A 33 -0.606 -0.892 -9.368 1.00 15.00 N ATOM 353 CA ASN A 33 -1.032 -0.427 -10.685 1.00 15.00 C ATOM 354 C ASN A 33 -0.202 0.773 -11.123 1.00 15.00 C ATOM 355 O ASN A 33 0.439 0.754 -12.173 1.00 15.00 O ATOM 356 CB ASN A 33 -2.510 -0.021 -10.686 1.00 15.00 C ATOM 357 CG ASN A 33 -3.420 -1.048 -10.044 1.00 15.00 C ATOM 358 OD1 ASN A 33 -3.904 -1.972 -10.699 1.00 15.00 O ATOM 359 ND2 ASN A 33 -3.675 -0.878 -8.758 1.00 15.00 N ATOM 0 H ASN A 33 -1.096 -0.454 -8.588 1.00 15.00 H new ATOM 0 HA ASN A 33 -0.888 -1.256 -11.378 1.00 15.00 H new ATOM 0 HB2 ASN A 33 -2.618 0.928 -10.160 1.00 15.00 H new ATOM 0 HB3 ASN A 33 -2.832 0.146 -11.714 1.00 15.00 H new ATOM 0 HD21 ASN A 33 -4.294 -1.526 -8.271 1.00 15.00 H new ATOM 0 HD22 ASN A 33 -3.253 -0.099 -8.253 1.00 15.00 H new ATOM 366 N THR A 34 -0.224 1.822 -10.308 1.00 15.00 N ATOM 367 CA THR A 34 0.450 3.069 -10.644 1.00 15.00 C ATOM 368 C THR A 34 1.771 3.189 -9.887 1.00 15.00 C ATOM 369 O THR A 34 2.488 4.184 -10.022 1.00 15.00 O ATOM 370 CB THR A 34 -0.443 4.278 -10.306 1.00 15.00 C ATOM 371 OG1 THR A 34 -1.823 3.914 -10.451 1.00 15.00 O ATOM 372 CG2 THR A 34 -0.133 5.461 -11.214 1.00 15.00 C ATOM 0 H THR A 34 -0.703 1.832 -9.408 1.00 15.00 H new ATOM 0 HA THR A 34 0.651 3.061 -11.715 1.00 15.00 H new ATOM 0 HB THR A 34 -0.242 4.572 -9.276 1.00 15.00 H new ATOM 0 HG1 THR A 34 -2.389 4.684 -10.234 1.00 15.00 H new ATOM 0 HG21 THR A 34 -0.778 6.299 -10.952 1.00 15.00 H new ATOM 0 HG22 THR A 34 0.910 5.753 -11.088 1.00 15.00 H new ATOM 0 HG23 THR A 34 -0.308 5.179 -12.252 1.00 15.00 H new ATOM 380 N LYS A 35 2.080 2.157 -9.094 1.00 15.00 N ATOM 381 CA LYS A 35 3.313 2.105 -8.302 1.00 15.00 C ATOM 382 C LYS A 35 3.265 3.127 -7.166 1.00 15.00 C ATOM 383 O LYS A 35 4.297 3.636 -6.727 1.00 15.00 O ATOM 384 CB LYS A 35 4.556 2.345 -9.179 1.00 15.00 C ATOM 385 CG LYS A 35 4.909 1.192 -10.114 1.00 15.00 C ATOM 386 CD LYS A 35 3.902 1.024 -11.241 1.00 15.00 C ATOM 387 CE LYS A 35 4.309 -0.086 -12.196 1.00 15.00 C ATOM 388 NZ LYS A 35 5.632 0.177 -12.823 1.00 15.00 N1+ ATOM 0 H LYS A 35 1.484 1.337 -8.984 1.00 15.00 H new ATOM 0 HA LYS A 35 3.389 1.105 -7.876 1.00 15.00 H new ATOM 0 HB2 LYS A 35 4.395 3.243 -9.776 1.00 15.00 H new ATOM 0 HB3 LYS A 35 5.409 2.543 -8.530 1.00 15.00 H new ATOM 0 HG2 LYS A 35 5.898 1.363 -10.538 1.00 15.00 H new ATOM 0 HG3 LYS A 35 4.964 0.267 -9.540 1.00 15.00 H new ATOM 0 HD2 LYS A 35 2.920 0.802 -10.822 1.00 15.00 H new ATOM 0 HD3 LYS A 35 3.810 1.961 -11.790 1.00 15.00 H new ATOM 0 HE2 LYS A 35 4.345 -1.033 -11.657 1.00 15.00 H new ATOM 0 HE3 LYS A 35 3.553 -0.190 -12.974 1.00 15.00 H new ATOM 0 HZ1 LYS A 35 5.746 -0.429 -13.661 1.00 15.00 H new ATOM 0 HZ2 LYS A 35 5.689 1.176 -13.108 1.00 15.00 H new ATOM 0 HZ3 LYS A 35 6.388 -0.032 -12.140 1.00 15.00 H new ATOM 402 N THR A 36 2.065 3.380 -6.664 1.00 15.00 N ATOM 403 CA THR A 36 1.867 4.352 -5.593 1.00 15.00 C ATOM 404 C THR A 36 1.916 3.661 -4.237 1.00 15.00 C ATOM 405 O THR A 36 1.602 2.485 -4.130 1.00 15.00 O ATOM 406 CB THR A 36 0.521 5.081 -5.719 1.00 15.00 C ATOM 407 OG1 THR A 36 0.133 5.177 -7.097 1.00 15.00 O ATOM 408 CG2 THR A 36 0.614 6.477 -5.118 1.00 15.00 C ATOM 0 H THR A 36 1.209 2.925 -6.981 1.00 15.00 H new ATOM 0 HA THR A 36 2.671 5.084 -5.678 1.00 15.00 H new ATOM 0 HB THR A 36 -0.230 4.508 -5.175 1.00 15.00 H new ATOM 0 HG1 THR A 36 -0.559 4.510 -7.289 1.00 15.00 H new ATOM 0 HG21 THR A 36 -0.348 6.980 -5.216 1.00 15.00 H new ATOM 0 HG22 THR A 36 0.879 6.402 -4.063 1.00 15.00 H new ATOM 0 HG23 THR A 36 1.378 7.050 -5.644 1.00 15.00 H new ATOM 416 N THR A 37 2.345 4.369 -3.213 1.00 15.00 N ATOM 417 CA THR A 37 2.404 3.798 -1.877 1.00 15.00 C ATOM 418 C THR A 37 1.778 4.733 -0.843 1.00 15.00 C ATOM 419 O THR A 37 1.997 5.946 -0.869 1.00 15.00 O ATOM 420 CB THR A 37 3.850 3.465 -1.481 1.00 15.00 C ATOM 421 OG1 THR A 37 4.719 4.557 -1.810 1.00 15.00 O ATOM 422 CG2 THR A 37 4.323 2.202 -2.184 1.00 15.00 C ATOM 0 H THR A 37 2.658 5.338 -3.276 1.00 15.00 H new ATOM 0 HA THR A 37 1.827 2.873 -1.895 1.00 15.00 H new ATOM 0 HB THR A 37 3.878 3.297 -0.404 1.00 15.00 H new ATOM 0 HG1 THR A 37 5.579 4.439 -1.356 1.00 15.00 H new ATOM 0 HG21 THR A 37 5.350 1.984 -1.889 1.00 15.00 H new ATOM 0 HG22 THR A 37 3.680 1.367 -1.904 1.00 15.00 H new ATOM 0 HG23 THR A 37 4.278 2.348 -3.263 1.00 15.00 H new ATOM 430 N THR A 38 0.977 4.164 0.049 1.00 15.00 N ATOM 431 CA THR A 38 0.283 4.936 1.069 1.00 15.00 C ATOM 432 C THR A 38 0.071 4.086 2.323 1.00 15.00 C ATOM 433 O THR A 38 -0.028 2.869 2.232 1.00 15.00 O ATOM 434 CB THR A 38 -1.076 5.443 0.530 1.00 15.00 C ATOM 435 OG1 THR A 38 -1.746 6.236 1.514 1.00 15.00 O ATOM 436 CG2 THR A 38 -1.969 4.283 0.120 1.00 15.00 C ATOM 0 H THR A 38 0.792 3.162 0.085 1.00 15.00 H new ATOM 0 HA THR A 38 0.897 5.798 1.330 1.00 15.00 H new ATOM 0 HB THR A 38 -0.873 6.057 -0.347 1.00 15.00 H new ATOM 0 HG1 THR A 38 -2.684 6.354 1.256 1.00 15.00 H new ATOM 0 HG21 THR A 38 -2.917 4.669 -0.255 1.00 15.00 H new ATOM 0 HG22 THR A 38 -1.478 3.705 -0.662 1.00 15.00 H new ATOM 0 HG23 THR A 38 -2.153 3.643 0.983 1.00 15.00 H new ATOM 444 N TRP A 39 0.034 4.714 3.493 1.00 15.00 N ATOM 445 CA TRP A 39 -0.197 3.974 4.736 1.00 15.00 C ATOM 446 C TRP A 39 -1.670 3.924 5.053 1.00 15.00 C ATOM 447 O TRP A 39 -2.112 3.145 5.897 1.00 15.00 O ATOM 448 CB TRP A 39 0.505 4.625 5.922 1.00 15.00 C ATOM 449 CG TRP A 39 1.953 4.863 5.707 1.00 15.00 C ATOM 450 CD1 TRP A 39 2.515 6.012 5.259 1.00 15.00 C ATOM 451 CD2 TRP A 39 3.018 3.941 5.937 1.00 15.00 C ATOM 452 NE1 TRP A 39 3.881 5.867 5.190 1.00 15.00 N ATOM 453 CE2 TRP A 39 4.214 4.599 5.605 1.00 15.00 C ATOM 454 CE3 TRP A 39 3.075 2.622 6.393 1.00 15.00 C ATOM 455 CZ2 TRP A 39 5.456 3.979 5.714 1.00 15.00 C ATOM 456 CZ3 TRP A 39 4.304 2.008 6.505 1.00 15.00 C ATOM 457 CH2 TRP A 39 5.481 2.683 6.168 1.00 15.00 C ATOM 0 H TRP A 39 0.159 5.719 3.611 1.00 15.00 H new ATOM 0 HA TRP A 39 0.203 2.972 4.580 1.00 15.00 H new ATOM 0 HB2 TRP A 39 0.019 5.576 6.142 1.00 15.00 H new ATOM 0 HB3 TRP A 39 0.377 3.991 6.800 1.00 15.00 H new ATOM 0 HD1 TRP A 39 1.972 6.907 4.996 1.00 15.00 H new ATOM 0 HE1 TRP A 39 4.539 6.583 4.882 1.00 15.00 H new ATOM 0 HE3 TRP A 39 2.171 2.092 6.654 1.00 15.00 H new ATOM 0 HZ2 TRP A 39 6.366 4.498 5.451 1.00 15.00 H new ATOM 0 HZ3 TRP A 39 4.359 0.989 6.859 1.00 15.00 H new ATOM 0 HH2 TRP A 39 6.429 2.175 6.267 1.00 15.00 H new ATOM 468 N GLU A 40 -2.424 4.785 4.405 1.00 15.00 N ATOM 469 CA GLU A 40 -3.814 4.939 4.741 1.00 15.00 C ATOM 470 C GLU A 40 -4.680 4.017 3.898 1.00 15.00 C ATOM 471 O GLU A 40 -4.284 3.578 2.818 1.00 15.00 O ATOM 472 CB GLU A 40 -4.217 6.416 4.660 1.00 15.00 C ATOM 473 CG GLU A 40 -3.964 7.112 3.333 1.00 15.00 C ATOM 474 CD GLU A 40 -4.924 6.731 2.227 1.00 15.00 C ATOM 475 OE1 GLU A 40 -6.147 6.898 2.412 1.00 15.00 O ATOM 476 OE2 GLU A 40 -4.451 6.324 1.146 1.00 15.00 O1- ATOM 0 H GLU A 40 -2.096 5.384 3.647 1.00 15.00 H new ATOM 0 HA GLU A 40 -3.978 4.632 5.774 1.00 15.00 H new ATOM 0 HB2 GLU A 40 -5.280 6.494 4.890 1.00 15.00 H new ATOM 0 HB3 GLU A 40 -3.682 6.960 5.439 1.00 15.00 H new ATOM 0 HG2 GLU A 40 -4.018 8.190 3.487 1.00 15.00 H new ATOM 0 HG3 GLU A 40 -2.948 6.887 3.008 1.00 15.00 H new ATOM 483 N ASP A 41 -5.865 3.739 4.404 1.00 15.00 N ATOM 484 CA ASP A 41 -6.682 2.643 3.900 1.00 15.00 C ATOM 485 C ASP A 41 -7.558 3.093 2.739 1.00 15.00 C ATOM 486 O ASP A 41 -8.277 4.088 2.844 1.00 15.00 O ATOM 487 CB ASP A 41 -7.574 2.081 5.017 1.00 15.00 C ATOM 488 CG ASP A 41 -6.802 1.582 6.225 1.00 15.00 C ATOM 489 OD1 ASP A 41 -6.293 2.423 7.002 1.00 15.00 O ATOM 490 OD2 ASP A 41 -6.740 0.351 6.432 1.00 15.00 O1- ATOM 0 H ASP A 41 -6.290 4.260 5.171 1.00 15.00 H new ATOM 0 HA ASP A 41 -6.004 1.866 3.546 1.00 15.00 H new ATOM 0 HB2 ASP A 41 -8.271 2.856 5.337 1.00 15.00 H new ATOM 0 HB3 ASP A 41 -8.171 1.262 4.615 1.00 15.00 H new ATOM 495 N PRO A 42 -7.551 2.334 1.626 1.00 15.00 N ATOM 496 CA PRO A 42 -8.411 2.605 0.471 1.00 15.00 C ATOM 497 C PRO A 42 -9.892 2.469 0.816 1.00 15.00 C ATOM 498 O PRO A 42 -10.758 2.796 0.014 1.00 15.00 O ATOM 499 CB PRO A 42 -8.000 1.557 -0.564 1.00 15.00 C ATOM 500 CG PRO A 42 -7.356 0.474 0.226 1.00 15.00 C ATOM 501 CD PRO A 42 -6.696 1.152 1.397 1.00 15.00 C ATOM 0 HA PRO A 42 -8.289 3.627 0.112 1.00 15.00 H new ATOM 0 HB2 PRO A 42 -8.864 1.185 -1.114 1.00 15.00 H new ATOM 0 HB3 PRO A 42 -7.311 1.975 -1.298 1.00 15.00 H new ATOM 0 HG2 PRO A 42 -8.093 -0.255 0.562 1.00 15.00 H new ATOM 0 HG3 PRO A 42 -6.625 -0.066 -0.375 1.00 15.00 H new ATOM 0 HD2 PRO A 42 -6.663 0.503 2.272 1.00 15.00 H new ATOM 0 HD3 PRO A 42 -5.668 1.436 1.171 1.00 15.00 H new ATOM 509 N ARG A 43 -10.172 1.941 2.005 1.00 15.00 N ATOM 510 CA ARG A 43 -11.544 1.809 2.490 1.00 15.00 C ATOM 511 C ARG A 43 -12.204 3.180 2.590 1.00 15.00 C ATOM 512 O ARG A 43 -13.428 3.300 2.550 1.00 15.00 O ATOM 513 CB ARG A 43 -11.562 1.125 3.859 1.00 15.00 C ATOM 514 CG ARG A 43 -10.862 -0.223 3.870 1.00 15.00 C ATOM 515 CD ARG A 43 -11.636 -1.265 3.081 1.00 15.00 C ATOM 516 NE ARG A 43 -12.857 -1.678 3.769 1.00 15.00 N ATOM 517 CZ ARG A 43 -13.038 -2.888 4.296 1.00 15.00 C ATOM 518 NH1 ARG A 43 -12.065 -3.791 4.244 1.00 15.00 N1+ ATOM 519 NH2 ARG A 43 -14.184 -3.184 4.891 1.00 15.00 N ATOM 0 H ARG A 43 -9.464 1.596 2.653 1.00 15.00 H new ATOM 0 HA ARG A 43 -12.102 1.197 1.781 1.00 15.00 H new ATOM 0 HB2 ARG A 43 -11.086 1.779 4.590 1.00 15.00 H new ATOM 0 HB3 ARG A 43 -12.596 0.991 4.176 1.00 15.00 H new ATOM 0 HG2 ARG A 43 -9.862 -0.117 3.449 1.00 15.00 H new ATOM 0 HG3 ARG A 43 -10.741 -0.562 4.899 1.00 15.00 H new ATOM 0 HD2 ARG A 43 -11.891 -0.862 2.101 1.00 15.00 H new ATOM 0 HD3 ARG A 43 -11.003 -2.136 2.912 1.00 15.00 H new ATOM 0 HE ARG A 43 -13.615 -1.000 3.851 1.00 15.00 H new ATOM 0 HH11 ARG A 43 -11.177 -3.559 3.800 1.00 15.00 H new ATOM 0 HH12 ARG A 43 -12.206 -4.717 4.648 1.00 15.00 H new ATOM 0 HH21 ARG A 43 -14.926 -2.486 4.945 1.00 15.00 H new ATOM 0 HH22 ARG A 43 -14.325 -4.110 5.295 1.00 15.00 H new ATOM 533 N LEU A 44 -11.375 4.210 2.734 1.00 15.00 N ATOM 534 CA LEU A 44 -11.852 5.586 2.816 1.00 15.00 C ATOM 535 C LEU A 44 -12.154 6.134 1.429 1.00 15.00 C ATOM 536 O LEU A 44 -12.715 7.221 1.275 1.00 15.00 O ATOM 537 CB LEU A 44 -10.815 6.468 3.520 1.00 15.00 C ATOM 538 CG LEU A 44 -10.488 6.066 4.960 1.00 15.00 C ATOM 539 CD1 LEU A 44 -9.368 6.935 5.512 1.00 15.00 C ATOM 540 CD2 LEU A 44 -11.728 6.169 5.835 1.00 15.00 C ATOM 0 H LEU A 44 -10.361 4.115 2.797 1.00 15.00 H new ATOM 0 HA LEU A 44 -12.774 5.595 3.398 1.00 15.00 H new ATOM 0 HB2 LEU A 44 -9.894 6.454 2.938 1.00 15.00 H new ATOM 0 HB3 LEU A 44 -11.176 7.496 3.520 1.00 15.00 H new ATOM 0 HG LEU A 44 -10.152 5.029 4.963 1.00 15.00 H new ATOM 0 HD11 LEU A 44 -9.147 6.637 6.537 1.00 15.00 H new ATOM 0 HD12 LEU A 44 -8.476 6.812 4.898 1.00 15.00 H new ATOM 0 HD13 LEU A 44 -9.677 7.980 5.497 1.00 15.00 H new ATOM 0 HD21 LEU A 44 -11.478 5.880 6.856 1.00 15.00 H new ATOM 0 HD22 LEU A 44 -12.094 7.196 5.828 1.00 15.00 H new ATOM 0 HD23 LEU A 44 -12.502 5.505 5.449 1.00 15.00 H new ATOM 552 N LYS A 45 -11.756 5.371 0.442 1.00 15.00 N ATOM 553 CA LYS A 45 -11.894 5.753 -0.955 1.00 15.00 C ATOM 554 C LYS A 45 -12.870 4.819 -1.655 1.00 15.00 C ATOM 555 O LYS A 45 -14.092 5.056 -1.566 1.00 15.00 O ATOM 556 CB LYS A 45 -10.528 5.704 -1.642 1.00 15.00 C ATOM 557 CG LYS A 45 -9.540 6.718 -1.094 1.00 15.00 C ATOM 558 CD LYS A 45 -8.112 6.373 -1.481 1.00 15.00 C ATOM 559 CE LYS A 45 -7.156 7.503 -1.137 1.00 15.00 C ATOM 560 NZ LYS A 45 -7.278 7.937 0.282 1.00 15.00 N1+ ATOM 0 H LYS A 45 -11.322 4.458 0.579 1.00 15.00 H new ATOM 0 HA LYS A 45 -12.282 6.770 -1.012 1.00 15.00 H new ATOM 0 HB2 LYS A 45 -10.110 4.704 -1.531 1.00 15.00 H new ATOM 0 HB3 LYS A 45 -10.660 5.877 -2.710 1.00 15.00 H new ATOM 0 HG2 LYS A 45 -9.790 7.710 -1.470 1.00 15.00 H new ATOM 0 HG3 LYS A 45 -9.624 6.758 -0.008 1.00 15.00 H new ATOM 0 HD2 LYS A 45 -7.803 5.464 -0.965 1.00 15.00 H new ATOM 0 HD3 LYS A 45 -8.063 6.166 -2.550 1.00 15.00 H new ATOM 0 HE2 LYS A 45 -6.133 7.181 -1.329 1.00 15.00 H new ATOM 0 HE3 LYS A 45 -7.351 8.352 -1.792 1.00 15.00 H new ATOM 0 HZ1 LYS A 45 -6.606 8.709 0.468 1.00 15.00 H new ATOM 0 HZ2 LYS A 45 -8.247 8.270 0.461 1.00 15.00 H new ATOM 0 HZ3 LYS A 45 -7.066 7.135 0.910 1.00 15.00 H new TER 574 LYS A 45 ATOM 575 N GLN B 112 7.935 8.043 6.736 1.00 15.00 N ATOM 576 CA GLN B 112 7.886 8.813 5.474 1.00 15.00 C ATOM 577 C GLN B 112 8.125 7.901 4.275 1.00 15.00 C ATOM 578 O GLN B 112 9.114 7.168 4.233 1.00 15.00 O ATOM 579 CB GLN B 112 8.913 9.961 5.482 1.00 15.00 C ATOM 580 CG GLN B 112 10.360 9.540 5.730 1.00 15.00 C ATOM 581 CD GLN B 112 10.650 9.245 7.190 1.00 15.00 C ATOM 582 OE1 GLN B 112 10.521 8.108 7.647 1.00 15.00 O ATOM 583 NE2 GLN B 112 11.030 10.270 7.933 1.00 15.00 N ATOM 0 HA GLN B 112 6.890 9.247 5.390 1.00 15.00 H new ATOM 0 HB2 GLN B 112 8.862 10.479 4.524 1.00 15.00 H new ATOM 0 HB3 GLN B 112 8.624 10.680 6.249 1.00 15.00 H new ATOM 0 HG2 GLN B 112 10.582 8.654 5.135 1.00 15.00 H new ATOM 0 HG3 GLN B 112 11.027 10.330 5.385 1.00 15.00 H new ATOM 0 HE21 GLN B 112 11.125 11.196 7.515 1.00 15.00 H new ATOM 0 HE22 GLN B 112 11.229 10.135 8.924 1.00 15.00 H new ATOM 592 N ILE B 113 7.205 7.960 3.310 1.00 15.00 N ATOM 593 CA ILE B 113 7.309 7.208 2.054 1.00 15.00 C ATOM 594 C ILE B 113 7.309 5.691 2.276 1.00 15.00 C ATOM 595 O ILE B 113 8.313 5.103 2.686 1.00 15.00 O ATOM 596 CB ILE B 113 8.557 7.613 1.236 1.00 15.00 C ATOM 597 CG1 ILE B 113 8.497 9.101 0.882 1.00 15.00 C ATOM 598 CG2 ILE B 113 8.674 6.773 -0.031 1.00 15.00 C ATOM 599 CD1 ILE B 113 7.272 9.488 0.080 1.00 15.00 C ATOM 0 H ILE B 113 6.363 8.532 3.376 1.00 15.00 H new ATOM 0 HA ILE B 113 6.418 7.468 1.483 1.00 15.00 H new ATOM 0 HB ILE B 113 9.440 7.430 1.848 1.00 15.00 H new ATOM 0 HG12 ILE B 113 8.517 9.685 1.802 1.00 15.00 H new ATOM 0 HG13 ILE B 113 9.390 9.367 0.316 1.00 15.00 H new ATOM 0 HG21 ILE B 113 9.560 7.077 -0.589 1.00 15.00 H new ATOM 0 HG22 ILE B 113 8.758 5.720 0.237 1.00 15.00 H new ATOM 0 HG23 ILE B 113 7.788 6.921 -0.648 1.00 15.00 H new ATOM 0 HD11 ILE B 113 7.299 10.557 -0.133 1.00 15.00 H new ATOM 0 HD12 ILE B 113 7.260 8.931 -0.857 1.00 15.00 H new ATOM 0 HD13 ILE B 113 6.374 9.255 0.652 1.00 15.00 H new ATOM 611 N PRO B 114 6.166 5.045 2.017 1.00 15.00 N ATOM 612 CA PRO B 114 6.048 3.587 2.056 1.00 15.00 C ATOM 613 C PRO B 114 6.788 2.933 0.888 1.00 15.00 C ATOM 614 O PRO B 114 6.644 3.362 -0.257 1.00 15.00 O ATOM 615 CB PRO B 114 4.537 3.333 1.929 1.00 15.00 C ATOM 616 CG PRO B 114 3.885 4.664 2.099 1.00 15.00 C ATOM 617 CD PRO B 114 4.893 5.683 1.669 1.00 15.00 C ATOM 0 HA PRO B 114 6.483 3.168 2.963 1.00 15.00 H new ATOM 0 HB2 PRO B 114 4.294 2.899 0.959 1.00 15.00 H new ATOM 0 HB3 PRO B 114 4.194 2.630 2.688 1.00 15.00 H new ATOM 0 HG2 PRO B 114 2.980 4.734 1.496 1.00 15.00 H new ATOM 0 HG3 PRO B 114 3.590 4.823 3.136 1.00 15.00 H new ATOM 0 HD2 PRO B 114 4.825 5.895 0.602 1.00 15.00 H new ATOM 0 HD3 PRO B 114 4.759 6.630 2.191 1.00 15.00 H new ATOM 625 N PRO B 115 7.612 1.909 1.160 1.00 15.00 N ATOM 626 CA PRO B 115 8.275 1.118 0.110 1.00 15.00 C ATOM 627 C PRO B 115 7.287 0.462 -0.858 1.00 15.00 C ATOM 628 O PRO B 115 6.323 -0.164 -0.428 1.00 15.00 O ATOM 629 CB PRO B 115 8.996 0.024 0.898 1.00 15.00 C ATOM 630 CG PRO B 115 9.196 0.593 2.255 1.00 15.00 C ATOM 631 CD PRO B 115 8.002 1.462 2.512 1.00 15.00 C ATOM 0 HA PRO B 115 8.920 1.745 -0.506 1.00 15.00 H new ATOM 0 HB2 PRO B 115 8.403 -0.890 0.937 1.00 15.00 H new ATOM 0 HB3 PRO B 115 9.948 -0.234 0.434 1.00 15.00 H new ATOM 0 HG2 PRO B 115 9.274 -0.196 3.003 1.00 15.00 H new ATOM 0 HG3 PRO B 115 10.119 1.171 2.305 1.00 15.00 H new ATOM 0 HD2 PRO B 115 7.199 0.909 3.000 1.00 15.00 H new ATOM 0 HD3 PRO B 115 8.249 2.304 3.159 1.00 15.00 H new ATOM 639 N PRO B 116 7.484 0.630 -2.177 1.00 15.00 N ATOM 640 CA PRO B 116 6.821 -0.094 -3.195 1.00 15.00 C ATOM 641 C PRO B 116 6.822 -1.553 -3.008 1.00 15.00 C ATOM 642 O PRO B 116 7.382 -2.173 -2.105 1.00 15.00 O ATOM 643 CB PRO B 116 7.620 0.206 -4.484 1.00 15.00 C ATOM 644 CG PRO B 116 8.807 0.902 -3.991 1.00 15.00 C ATOM 645 CD PRO B 116 8.264 1.625 -2.831 1.00 15.00 C ATOM 0 HA PRO B 116 5.774 0.209 -3.209 1.00 15.00 H new ATOM 0 HB2 PRO B 116 7.882 -0.708 -5.016 1.00 15.00 H new ATOM 0 HB3 PRO B 116 7.049 0.825 -5.176 1.00 15.00 H new ATOM 0 HG2 PRO B 116 9.600 0.210 -3.708 1.00 15.00 H new ATOM 0 HG3 PRO B 116 9.225 1.578 -4.737 1.00 15.00 H new ATOM 0 HD2 PRO B 116 9.055 2.008 -2.186 1.00 15.00 H new ATOM 0 HD3 PRO B 116 7.659 2.479 -3.134 1.00 15.00 H new ATOM 653 N TYR B 117 6.217 -2.023 -3.983 1.00 15.00 N ATOM 654 CA TYR B 117 5.983 -3.443 -4.170 1.00 15.00 C ATOM 655 C TYR B 117 7.291 -4.153 -4.538 1.00 15.00 C ATOM 656 O TYR B 117 7.919 -3.838 -5.550 1.00 15.00 O ATOM 657 CB TYR B 117 4.895 -3.686 -5.231 1.00 15.00 C ATOM 658 CG TYR B 117 5.253 -3.276 -6.645 1.00 15.00 C ATOM 659 CD1 TYR B 117 5.272 -1.941 -7.030 1.00 15.00 C ATOM 660 CD2 TYR B 117 5.558 -4.237 -7.599 1.00 15.00 C ATOM 661 CE1 TYR B 117 5.590 -1.580 -8.324 1.00 15.00 C ATOM 662 CE2 TYR B 117 5.873 -3.884 -8.895 1.00 15.00 C ATOM 663 CZ TYR B 117 5.889 -2.557 -9.253 1.00 15.00 C ATOM 664 OH TYR B 117 6.198 -2.205 -10.546 1.00 15.00 O ATOM 0 H TYR B 117 5.836 -1.445 -4.732 1.00 15.00 H new ATOM 0 HA TYR B 117 5.622 -3.862 -3.231 1.00 15.00 H new ATOM 0 HB2 TYR B 117 4.645 -4.747 -5.232 1.00 15.00 H new ATOM 0 HB3 TYR B 117 3.996 -3.147 -4.933 1.00 15.00 H new ATOM 0 HD1 TYR B 117 5.035 -1.175 -6.307 1.00 15.00 H new ATOM 0 HD2 TYR B 117 5.549 -5.281 -7.322 1.00 15.00 H new ATOM 0 HE1 TYR B 117 5.605 -0.538 -8.608 1.00 15.00 H new ATOM 0 HE2 TYR B 117 6.106 -4.646 -9.624 1.00 15.00 H new ATOM 0 HH TYR B 117 6.384 -3.012 -11.069 1.00 15.00 H new ATOM 674 N VAL B 118 7.703 -5.108 -3.708 1.00 15.00 N ATOM 675 CA VAL B 118 8.918 -5.873 -3.959 1.00 15.00 C ATOM 676 C VAL B 118 8.580 -7.117 -4.779 1.00 15.00 C ATOM 677 O VAL B 118 9.460 -7.835 -5.262 1.00 15.00 O ATOM 678 CB VAL B 118 9.601 -6.272 -2.628 1.00 15.00 C ATOM 679 CG1 VAL B 118 8.747 -7.260 -1.848 1.00 15.00 C ATOM 680 CG2 VAL B 118 10.994 -6.834 -2.870 1.00 15.00 C ATOM 0 H VAL B 118 7.211 -5.370 -2.854 1.00 15.00 H new ATOM 0 HA VAL B 118 9.615 -5.252 -4.521 1.00 15.00 H new ATOM 0 HB VAL B 118 9.704 -5.368 -2.027 1.00 15.00 H new ATOM 0 HG11 VAL B 118 9.252 -7.522 -0.918 1.00 15.00 H new ATOM 0 HG12 VAL B 118 7.782 -6.807 -1.622 1.00 15.00 H new ATOM 0 HG13 VAL B 118 8.595 -8.160 -2.444 1.00 15.00 H new ATOM 0 HG21 VAL B 118 11.448 -7.105 -1.917 1.00 15.00 H new ATOM 0 HG22 VAL B 118 10.925 -7.718 -3.503 1.00 15.00 H new ATOM 0 HG23 VAL B 118 11.609 -6.082 -3.364 1.00 15.00 H new ATOM 690 N GLU B 119 7.286 -7.341 -4.941 1.00 15.00 N ATOM 691 CA GLU B 119 6.770 -8.483 -5.680 1.00 15.00 C ATOM 692 C GLU B 119 6.752 -8.181 -7.173 1.00 15.00 C ATOM 693 O GLU B 119 6.129 -7.209 -7.602 1.00 15.00 O ATOM 694 CB GLU B 119 5.353 -8.786 -5.208 1.00 15.00 C ATOM 695 CG GLU B 119 5.235 -8.936 -3.704 1.00 15.00 C ATOM 696 CD GLU B 119 3.810 -8.784 -3.228 1.00 15.00 C ATOM 697 OE1 GLU B 119 3.022 -9.742 -3.376 1.00 15.00 O ATOM 698 OE2 GLU B 119 3.468 -7.702 -2.704 1.00 15.00 O1- ATOM 0 H GLU B 119 6.560 -6.733 -4.562 1.00 15.00 H new ATOM 0 HA GLU B 119 7.414 -9.344 -5.502 1.00 15.00 H new ATOM 0 HB2 GLU B 119 4.690 -7.987 -5.538 1.00 15.00 H new ATOM 0 HB3 GLU B 119 5.008 -9.704 -5.685 1.00 15.00 H new ATOM 0 HG2 GLU B 119 5.614 -9.914 -3.407 1.00 15.00 H new ATOM 0 HG3 GLU B 119 5.862 -8.190 -3.215 1.00 15.00 H new ATOM 705 N PRO B 120 7.443 -8.993 -7.979 1.00 15.00 N ATOM 706 CA PRO B 120 7.451 -8.845 -9.429 1.00 15.00 C ATOM 707 C PRO B 120 6.202 -9.461 -10.057 1.00 15.00 C ATOM 708 O PRO B 120 6.270 -10.625 -10.506 1.00 15.00 O ATOM 709 CB PRO B 120 8.714 -9.606 -9.870 1.00 15.00 C ATOM 710 CG PRO B 120 9.341 -10.144 -8.617 1.00 15.00 C ATOM 711 CD PRO B 120 8.279 -10.114 -7.555 1.00 15.00 C ATOM 712 OXT PRO B 120 5.147 -8.793 -10.064 1.00 15.00 O ATOM 0 HA PRO B 120 7.454 -7.800 -9.740 1.00 15.00 H new ATOM 0 HB2 PRO B 120 8.461 -10.414 -10.556 1.00 15.00 H new ATOM 0 HB3 PRO B 120 9.402 -8.945 -10.396 1.00 15.00 H new ATOM 0 HG2 PRO B 120 9.705 -11.160 -8.772 1.00 15.00 H new ATOM 0 HG3 PRO B 120 10.199 -9.539 -8.323 1.00 15.00 H new ATOM 0 HD2 PRO B 120 7.717 -11.047 -7.516 1.00 15.00 H new ATOM 0 HD3 PRO B 120 8.701 -9.954 -6.563 1.00 15.00 H new TER 720 PRO B 120