USER MOD reduce.3.24.130724 H: found=0, std=0, add=281, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 281 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 1 GLY N :NH3+ -135:sc= 0.884 (180deg=0) USER MOD Set 1.2: A 5 ASN : amide:sc= 1.54 K(o=2.4,f=-2.7) USER MOD Single : A 9 GLN :FLIP amide:sc= -0.424 F(o=-0.96,f=-0.42) USER MOD Single : A 14 LYS NZ :NH3+ -123:sc= 0.245 (180deg=0) USER MOD Single : A 16 HIS : no HD1:sc= -0.672 K(o=-0.67,f=-1.6!) USER MOD Single : A 17 ASN : amide:sc= -0.401 K(o=-0.4,f=-1.2!) USER MOD Single : A 18 HIS : no HD1:sc= -3.48! C(o=-3.5!,f=-3.4!) USER MOD Single : A 20 LYS NZ :NH3+ 149:sc= -1.1 (180deg=-2.87!) USER MOD Single : A 21 SER OG : rot 75:sc= 0.334 USER MOD Single : A 23 LYS NZ :NH3+ 171:sc=-0.00498 (180deg=-0.0843) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0361) USER MOD Single : A 29 TYR OH : rot 167:sc= -0.624 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 171:sc= -0.0108 (180deg=-0.138) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.710 -4.110 7.751 1.00 1.75 N ATOM 2 CA GLY A 1 3.890 -3.200 6.917 1.00 0.95 C ATOM 3 C GLY A 1 2.589 -3.846 6.504 1.00 1.06 C ATOM 4 O GLY A 1 2.138 -4.792 7.145 1.00 2.12 O ATOM 0 H1 GLY A 1 5.088 -3.587 8.567 1.00 1.75 H new ATOM 0 H2 GLY A 1 4.121 -4.898 8.088 1.00 1.75 H new ATOM 0 H3 GLY A 1 5.498 -4.484 7.185 1.00 1.75 H new ATOM 0 HA2 GLY A 1 3.683 -2.285 7.472 1.00 0.95 H new ATOM 0 HA3 GLY A 1 4.453 -2.913 6.029 1.00 0.95 H new ATOM 10 N PHE A 2 1.979 -3.339 5.441 1.00 0.58 N ATOM 11 CA PHE A 2 0.728 -3.904 4.945 1.00 0.59 C ATOM 12 C PHE A 2 0.854 -4.317 3.486 1.00 0.60 C ATOM 13 O PHE A 2 -0.111 -4.770 2.872 1.00 0.84 O ATOM 14 CB PHE A 2 -0.416 -2.903 5.092 1.00 0.66 C ATOM 15 CG PHE A 2 -0.660 -2.467 6.505 1.00 0.74 C ATOM 16 CD1 PHE A 2 -0.175 -1.257 6.969 1.00 0.78 C ATOM 17 CD2 PHE A 2 -1.374 -3.276 7.368 1.00 0.89 C ATOM 18 CE1 PHE A 2 -0.402 -0.861 8.271 1.00 0.91 C ATOM 19 CE2 PHE A 2 -1.606 -2.888 8.670 1.00 1.01 C ATOM 20 CZ PHE A 2 -1.119 -1.678 9.124 1.00 0.99 C ATOM 0 H PHE A 2 2.326 -2.542 4.907 1.00 0.58 H new ATOM 0 HA PHE A 2 0.509 -4.788 5.544 1.00 0.59 H new ATOM 0 HB2 PHE A 2 -0.199 -2.025 4.483 1.00 0.66 H new ATOM 0 HB3 PHE A 2 -1.329 -3.348 4.696 1.00 0.66 H new ATOM 0 HD1 PHE A 2 0.387 -0.616 6.305 1.00 0.78 H new ATOM 0 HD2 PHE A 2 -1.755 -4.224 7.018 1.00 0.89 H new ATOM 0 HE1 PHE A 2 -0.020 0.086 8.623 1.00 0.91 H new ATOM 0 HE2 PHE A 2 -2.167 -3.529 9.334 1.00 1.01 H new ATOM 0 HZ PHE A 2 -1.298 -1.371 10.144 1.00 0.99 H new ATOM 30 N GLY A 3 2.047 -4.164 2.937 1.00 0.67 N ATOM 31 CA GLY A 3 2.263 -4.485 1.546 1.00 0.77 C ATOM 32 C GLY A 3 3.618 -4.030 1.061 1.00 0.66 C ATOM 33 O GLY A 3 4.551 -4.826 0.988 1.00 0.89 O ATOM 0 H GLY A 3 2.871 -3.822 3.432 1.00 0.67 H new ATOM 0 HA2 GLY A 3 2.171 -5.562 1.405 1.00 0.77 H new ATOM 0 HA3 GLY A 3 1.486 -4.017 0.942 1.00 0.77 H new ATOM 37 N CYS A 4 3.737 -2.744 0.756 1.00 0.59 N ATOM 38 CA CYS A 4 4.965 -2.195 0.222 1.00 0.61 C ATOM 39 C CYS A 4 6.151 -2.480 1.142 1.00 0.69 C ATOM 40 O CYS A 4 7.146 -3.058 0.703 1.00 1.67 O ATOM 41 CB CYS A 4 4.801 -0.697 0.008 1.00 0.67 C ATOM 42 SG CYS A 4 3.336 -0.243 -0.970 1.00 1.06 S ATOM 0 H CYS A 4 2.988 -2.061 0.873 1.00 0.59 H new ATOM 0 HA CYS A 4 5.172 -2.676 -0.734 1.00 0.61 H new ATOM 0 HB2 CYS A 4 4.742 -0.206 0.980 1.00 0.67 H new ATOM 0 HB3 CYS A 4 5.691 -0.312 -0.490 1.00 0.67 H new ATOM 47 N ASN A 5 6.020 -2.080 2.416 1.00 0.79 N ATOM 48 CA ASN A 5 7.012 -2.340 3.453 1.00 0.74 C ATOM 49 C ASN A 5 8.281 -1.518 3.270 1.00 0.83 C ATOM 50 O ASN A 5 8.746 -0.856 4.198 1.00 1.36 O ATOM 51 CB ASN A 5 7.350 -3.822 3.512 1.00 0.79 C ATOM 52 CG ASN A 5 6.363 -4.621 4.341 1.00 0.85 C ATOM 53 OD1 ASN A 5 6.466 -4.673 5.564 1.00 1.68 O ATOM 54 ND2 ASN A 5 5.412 -5.267 3.684 1.00 1.09 N ATOM 0 H ASN A 5 5.209 -1.561 2.752 1.00 0.79 H new ATOM 0 HA ASN A 5 6.564 -2.034 4.399 1.00 0.74 H new ATOM 0 HB2 ASN A 5 7.375 -4.224 2.499 1.00 0.79 H new ATOM 0 HB3 ASN A 5 8.350 -3.945 3.929 1.00 0.79 H new ATOM 0 HD21 ASN A 5 4.733 -5.832 4.194 1.00 1.09 H new ATOM 0 HD22 ASN A 5 5.358 -5.200 2.668 1.00 1.09 H new ATOM 61 N GLY A 6 8.821 -1.558 2.073 1.00 0.55 N ATOM 62 CA GLY A 6 10.046 -0.864 1.773 1.00 0.55 C ATOM 63 C GLY A 6 10.426 -1.037 0.320 1.00 0.44 C ATOM 64 O GLY A 6 10.069 -2.046 -0.284 1.00 0.50 O ATOM 0 H GLY A 6 8.423 -2.071 1.286 1.00 0.55 H new ATOM 0 HA2 GLY A 6 9.932 0.196 1.999 1.00 0.55 H new ATOM 0 HA3 GLY A 6 10.847 -1.241 2.409 1.00 0.55 H new ATOM 68 N PRO A 7 11.142 -0.058 -0.259 1.00 0.44 N ATOM 69 CA PRO A 7 11.576 -0.062 -1.664 1.00 0.51 C ATOM 70 C PRO A 7 12.073 -1.420 -2.162 1.00 0.58 C ATOM 71 O PRO A 7 11.817 -1.805 -3.302 1.00 0.72 O ATOM 72 CB PRO A 7 12.750 0.924 -1.681 1.00 0.58 C ATOM 73 CG PRO A 7 12.795 1.583 -0.335 1.00 0.61 C ATOM 74 CD PRO A 7 11.562 1.169 0.417 1.00 0.55 C ATOM 0 HA PRO A 7 10.739 0.193 -2.315 1.00 0.51 H new ATOM 0 HB2 PRO A 7 13.686 0.404 -1.886 1.00 0.58 H new ATOM 0 HB3 PRO A 7 12.618 1.666 -2.468 1.00 0.58 H new ATOM 0 HG2 PRO A 7 13.692 1.284 0.207 1.00 0.61 H new ATOM 0 HG3 PRO A 7 12.833 2.667 -0.441 1.00 0.61 H new ATOM 0 HD2 PRO A 7 11.776 0.993 1.471 1.00 0.55 H new ATOM 0 HD3 PRO A 7 10.789 1.936 0.372 1.00 0.55 H new ATOM 82 N TRP A 8 12.788 -2.121 -1.291 1.00 0.64 N ATOM 83 CA TRP A 8 13.423 -3.397 -1.614 1.00 0.82 C ATOM 84 C TRP A 8 12.414 -4.384 -2.188 1.00 0.73 C ATOM 85 O TRP A 8 12.698 -5.089 -3.156 1.00 0.87 O ATOM 86 CB TRP A 8 14.043 -4.001 -0.352 1.00 1.03 C ATOM 87 CG TRP A 8 14.426 -2.984 0.682 1.00 1.12 C ATOM 88 CD1 TRP A 8 13.575 -2.288 1.491 1.00 1.06 C ATOM 89 CD2 TRP A 8 15.749 -2.559 1.027 1.00 1.57 C ATOM 90 NE1 TRP A 8 14.285 -1.447 2.310 1.00 1.38 N ATOM 91 CE2 TRP A 8 15.622 -1.599 2.049 1.00 1.71 C ATOM 92 CE3 TRP A 8 17.026 -2.895 0.572 1.00 1.99 C ATOM 93 CZ2 TRP A 8 16.726 -0.972 2.621 1.00 2.22 C ATOM 94 CZ3 TRP A 8 18.120 -2.272 1.143 1.00 2.50 C ATOM 95 CH2 TRP A 8 17.964 -1.321 2.158 1.00 2.60 C ATOM 0 H TRP A 8 12.946 -1.818 -0.330 1.00 0.64 H new ATOM 0 HA TRP A 8 14.195 -3.208 -2.360 1.00 0.82 H new ATOM 0 HB2 TRP A 8 13.336 -4.704 0.088 1.00 1.03 H new ATOM 0 HB3 TRP A 8 14.928 -4.572 -0.631 1.00 1.03 H new ATOM 0 HD1 TRP A 8 12.499 -2.385 1.487 1.00 1.06 H new ATOM 0 HE1 TRP A 8 13.884 -0.812 3.000 1.00 1.38 H new ATOM 0 HE3 TRP A 8 17.156 -3.627 -0.211 1.00 1.99 H new ATOM 0 HZ2 TRP A 8 16.608 -0.236 3.403 1.00 2.22 H new ATOM 0 HZ3 TRP A 8 19.113 -2.524 0.800 1.00 2.50 H new ATOM 0 HH2 TRP A 8 18.839 -0.853 2.584 1.00 2.60 H new ATOM 106 N GLN A 9 11.240 -4.427 -1.578 1.00 0.64 N ATOM 107 CA GLN A 9 10.188 -5.333 -2.008 1.00 0.79 C ATOM 108 C GLN A 9 9.054 -4.556 -2.670 1.00 0.82 C ATOM 109 O GLN A 9 8.714 -4.809 -3.826 1.00 1.45 O ATOM 110 CB GLN A 9 9.678 -6.171 -0.825 1.00 1.02 C ATOM 111 CG GLN A 9 9.538 -5.410 0.492 1.00 0.92 C ATOM 112 CD GLN A 9 8.970 -6.281 1.594 1.00 1.36 C ATOM 113 OE1 GLN A 9 7.655 -6.420 1.624 1.00 1.86 O flip ATOM 114 NE2 GLN A 9 9.709 -6.859 2.386 1.00 2.02 N flip ATOM 0 H GLN A 9 10.992 -3.842 -0.780 1.00 0.64 H new ATOM 0 HA GLN A 9 10.599 -6.020 -2.747 1.00 0.79 H new ATOM 0 HB2 GLN A 9 8.708 -6.592 -1.089 1.00 1.02 H new ATOM 0 HB3 GLN A 9 10.358 -7.009 -0.673 1.00 1.02 H new ATOM 0 HG2 GLN A 9 10.513 -5.030 0.797 1.00 0.92 H new ATOM 0 HG3 GLN A 9 8.891 -4.545 0.344 1.00 0.92 H new ATOM 0 HE21 GLN A 9 10.719 -6.726 2.331 1.00 2.02 H new ATOM 0 HE22 GLN A 9 9.313 -7.472 3.099 1.00 2.02 H new ATOM 123 N GLU A 10 8.502 -3.598 -1.932 1.00 0.51 N ATOM 124 CA GLU A 10 7.479 -2.690 -2.437 1.00 0.50 C ATOM 125 C GLU A 10 6.328 -3.443 -3.105 1.00 0.52 C ATOM 126 O GLU A 10 6.074 -3.277 -4.303 1.00 0.85 O ATOM 127 CB GLU A 10 8.104 -1.697 -3.414 1.00 0.56 C ATOM 128 CG GLU A 10 7.422 -0.345 -3.406 1.00 0.65 C ATOM 129 CD GLU A 10 7.954 0.579 -4.473 1.00 1.27 C ATOM 130 OE1 GLU A 10 9.026 1.180 -4.261 1.00 1.65 O ATOM 131 OE2 GLU A 10 7.305 0.716 -5.527 1.00 1.86 O ATOM 0 H GLU A 10 8.755 -3.429 -0.958 1.00 0.51 H new ATOM 0 HA GLU A 10 7.062 -2.149 -1.587 1.00 0.50 H new ATOM 0 HB2 GLU A 10 9.157 -1.567 -3.166 1.00 0.56 H new ATOM 0 HB3 GLU A 10 8.062 -2.112 -4.421 1.00 0.56 H new ATOM 0 HG2 GLU A 10 6.350 -0.482 -3.550 1.00 0.65 H new ATOM 0 HG3 GLU A 10 7.555 0.119 -2.429 1.00 0.65 H new ATOM 138 N ASP A 11 5.644 -4.276 -2.329 1.00 0.55 N ATOM 139 CA ASP A 11 4.498 -5.026 -2.827 1.00 0.65 C ATOM 140 C ASP A 11 3.305 -4.096 -3.036 1.00 0.81 C ATOM 141 O ASP A 11 2.493 -3.889 -2.130 1.00 1.37 O ATOM 142 CB ASP A 11 4.125 -6.143 -1.852 1.00 0.69 C ATOM 143 CG ASP A 11 5.257 -7.118 -1.607 1.00 1.39 C ATOM 144 OD1 ASP A 11 5.995 -6.941 -0.614 1.00 2.14 O ATOM 145 OD2 ASP A 11 5.409 -8.072 -2.398 1.00 1.72 O ATOM 0 H ASP A 11 5.865 -4.449 -1.348 1.00 0.55 H new ATOM 0 HA ASP A 11 4.769 -5.472 -3.784 1.00 0.65 H new ATOM 0 HB2 ASP A 11 3.821 -5.702 -0.903 1.00 0.69 H new ATOM 0 HB3 ASP A 11 3.264 -6.685 -2.242 1.00 0.69 H new ATOM 150 N ASP A 12 3.212 -3.548 -4.240 1.00 0.69 N ATOM 151 CA ASP A 12 2.198 -2.551 -4.580 1.00 0.85 C ATOM 152 C ASP A 12 0.789 -3.124 -4.494 1.00 0.65 C ATOM 153 O ASP A 12 -0.064 -2.597 -3.776 1.00 0.75 O ATOM 154 CB ASP A 12 2.453 -2.014 -5.990 1.00 1.17 C ATOM 155 CG ASP A 12 1.374 -1.059 -6.466 1.00 1.59 C ATOM 156 OD1 ASP A 12 1.444 0.143 -6.129 1.00 2.02 O ATOM 157 OD2 ASP A 12 0.440 -1.505 -7.164 1.00 2.01 O ATOM 0 H ASP A 12 3.837 -3.781 -5.012 1.00 0.69 H new ATOM 0 HA ASP A 12 2.272 -1.740 -3.855 1.00 0.85 H new ATOM 0 HB2 ASP A 12 3.416 -1.504 -6.010 1.00 1.17 H new ATOM 0 HB3 ASP A 12 2.521 -2.851 -6.685 1.00 1.17 H new ATOM 162 N LEU A 13 0.550 -4.212 -5.213 1.00 0.47 N ATOM 163 CA LEU A 13 -0.777 -4.798 -5.280 1.00 0.35 C ATOM 164 C LEU A 13 -1.183 -5.392 -3.935 1.00 0.27 C ATOM 165 O LEU A 13 -2.359 -5.414 -3.595 1.00 0.28 O ATOM 166 CB LEU A 13 -0.832 -5.870 -6.366 1.00 0.41 C ATOM 167 CG LEU A 13 -2.200 -6.532 -6.556 1.00 0.44 C ATOM 168 CD1 LEU A 13 -3.199 -5.544 -7.135 1.00 0.47 C ATOM 169 CD2 LEU A 13 -2.082 -7.759 -7.444 1.00 0.54 C ATOM 0 H LEU A 13 1.258 -4.705 -5.757 1.00 0.47 H new ATOM 0 HA LEU A 13 -1.482 -4.005 -5.530 1.00 0.35 H new ATOM 0 HB2 LEU A 13 -0.527 -5.423 -7.312 1.00 0.41 H new ATOM 0 HB3 LEU A 13 -0.101 -6.643 -6.129 1.00 0.41 H new ATOM 0 HG LEU A 13 -2.564 -6.851 -5.579 1.00 0.44 H new ATOM 0 HD11 LEU A 13 -4.164 -6.035 -7.262 1.00 0.47 H new ATOM 0 HD12 LEU A 13 -3.309 -4.698 -6.457 1.00 0.47 H new ATOM 0 HD13 LEU A 13 -2.842 -5.190 -8.102 1.00 0.47 H new ATOM 0 HD21 LEU A 13 -3.064 -8.215 -7.567 1.00 0.54 H new ATOM 0 HD22 LEU A 13 -1.693 -7.466 -8.419 1.00 0.54 H new ATOM 0 HD23 LEU A 13 -1.403 -8.477 -6.984 1.00 0.54 H new ATOM 181 N LYS A 14 -0.207 -5.864 -3.170 1.00 0.27 N ATOM 182 CA LYS A 14 -0.480 -6.412 -1.847 1.00 0.29 C ATOM 183 C LYS A 14 -0.949 -5.298 -0.913 1.00 0.29 C ATOM 184 O LYS A 14 -1.805 -5.513 -0.057 1.00 0.31 O ATOM 185 CB LYS A 14 0.768 -7.097 -1.287 1.00 0.36 C ATOM 186 CG LYS A 14 0.507 -8.484 -0.712 1.00 0.98 C ATOM 187 CD LYS A 14 -0.384 -8.440 0.518 1.00 0.82 C ATOM 188 CE LYS A 14 0.316 -7.789 1.699 1.00 1.05 C ATOM 189 NZ LYS A 14 -0.543 -7.774 2.908 1.00 1.82 N ATOM 0 H LYS A 14 0.776 -5.879 -3.441 1.00 0.27 H new ATOM 0 HA LYS A 14 -1.270 -7.158 -1.926 1.00 0.29 H new ATOM 0 HB2 LYS A 14 1.512 -7.177 -2.079 1.00 0.36 H new ATOM 0 HB3 LYS A 14 1.198 -6.467 -0.508 1.00 0.36 H new ATOM 0 HG2 LYS A 14 0.040 -9.109 -1.474 1.00 0.98 H new ATOM 0 HG3 LYS A 14 1.457 -8.952 -0.453 1.00 0.98 H new ATOM 0 HD2 LYS A 14 -1.296 -7.889 0.287 1.00 0.82 H new ATOM 0 HD3 LYS A 14 -0.683 -9.453 0.786 1.00 0.82 H new ATOM 0 HE2 LYS A 14 1.239 -8.326 1.916 1.00 1.05 H new ATOM 0 HE3 LYS A 14 0.595 -6.768 1.439 1.00 1.05 H new ATOM 0 HZ1 LYS A 14 -0.658 -6.795 3.240 1.00 1.82 H new ATOM 0 HZ2 LYS A 14 -1.475 -8.173 2.676 1.00 1.82 H new ATOM 0 HZ3 LYS A 14 -0.099 -8.344 3.656 1.00 1.82 H new ATOM 203 N CYS A 15 -0.391 -4.105 -1.096 1.00 0.32 N ATOM 204 CA CYS A 15 -0.853 -2.928 -0.368 1.00 0.35 C ATOM 205 C CYS A 15 -2.279 -2.601 -0.799 1.00 0.27 C ATOM 206 O CYS A 15 -3.163 -2.380 0.032 1.00 0.28 O ATOM 207 CB CYS A 15 0.072 -1.737 -0.635 1.00 0.46 C ATOM 208 SG CYS A 15 -0.408 -0.208 0.229 1.00 1.33 S ATOM 0 H CYS A 15 0.380 -3.928 -1.740 1.00 0.32 H new ATOM 0 HA CYS A 15 -0.837 -3.136 0.702 1.00 0.35 H new ATOM 0 HB2 CYS A 15 1.086 -2.005 -0.338 1.00 0.46 H new ATOM 0 HB3 CYS A 15 0.095 -1.543 -1.707 1.00 0.46 H new ATOM 213 N HIS A 16 -2.489 -2.607 -2.112 1.00 0.23 N ATOM 214 CA HIS A 16 -3.808 -2.422 -2.702 1.00 0.20 C ATOM 215 C HIS A 16 -4.803 -3.415 -2.099 1.00 0.20 C ATOM 216 O HIS A 16 -5.859 -3.024 -1.607 1.00 0.22 O ATOM 217 CB HIS A 16 -3.699 -2.605 -4.226 1.00 0.25 C ATOM 218 CG HIS A 16 -4.990 -2.490 -4.982 1.00 0.28 C ATOM 219 ND1 HIS A 16 -5.456 -1.305 -5.503 1.00 0.31 N ATOM 220 CD2 HIS A 16 -5.899 -3.433 -5.325 1.00 0.33 C ATOM 221 CE1 HIS A 16 -6.597 -1.521 -6.127 1.00 0.35 C ATOM 222 NE2 HIS A 16 -6.890 -2.805 -6.040 1.00 0.37 N ATOM 0 H HIS A 16 -1.746 -2.741 -2.798 1.00 0.23 H new ATOM 0 HA HIS A 16 -4.174 -1.418 -2.488 1.00 0.20 H new ATOM 0 HB2 HIS A 16 -3.002 -1.862 -4.615 1.00 0.25 H new ATOM 0 HB3 HIS A 16 -3.266 -3.585 -4.427 1.00 0.25 H new ATOM 0 HD2 HIS A 16 -5.854 -4.484 -5.082 1.00 0.33 H new ATOM 0 HE1 HIS A 16 -7.193 -0.772 -6.627 1.00 0.35 H new ATOM 0 HE2 HIS A 16 -7.714 -3.256 -6.437 1.00 0.37 H new ATOM 231 N ASN A 17 -4.433 -4.689 -2.130 1.00 0.21 N ATOM 232 CA ASN A 17 -5.264 -5.778 -1.613 1.00 0.25 C ATOM 233 C ASN A 17 -5.535 -5.645 -0.115 1.00 0.25 C ATOM 234 O ASN A 17 -6.599 -6.049 0.362 1.00 0.31 O ATOM 235 CB ASN A 17 -4.611 -7.130 -1.909 1.00 0.30 C ATOM 236 CG ASN A 17 -4.698 -7.509 -3.374 1.00 0.37 C ATOM 237 OD1 ASN A 17 -5.635 -7.122 -4.074 1.00 0.54 O ATOM 238 ND2 ASN A 17 -3.724 -8.269 -3.849 1.00 0.42 N ATOM 0 H ASN A 17 -3.542 -5.002 -2.517 1.00 0.21 H new ATOM 0 HA ASN A 17 -6.225 -5.716 -2.123 1.00 0.25 H new ATOM 0 HB2 ASN A 17 -3.564 -7.098 -1.607 1.00 0.30 H new ATOM 0 HB3 ASN A 17 -5.093 -7.902 -1.308 1.00 0.30 H new ATOM 0 HD21 ASN A 17 -3.732 -8.555 -4.828 1.00 0.42 H new ATOM 0 HD22 ASN A 17 -2.966 -8.568 -3.236 1.00 0.42 H new ATOM 245 N HIS A 18 -4.584 -5.087 0.628 1.00 0.24 N ATOM 246 CA HIS A 18 -4.795 -4.835 2.049 1.00 0.27 C ATOM 247 C HIS A 18 -5.963 -3.876 2.236 1.00 0.24 C ATOM 248 O HIS A 18 -6.857 -4.115 3.048 1.00 0.32 O ATOM 249 CB HIS A 18 -3.520 -4.276 2.711 1.00 0.31 C ATOM 250 CG HIS A 18 -3.781 -3.477 3.953 1.00 0.35 C ATOM 251 ND1 HIS A 18 -4.205 -4.030 5.141 1.00 0.42 N ATOM 252 CD2 HIS A 18 -3.708 -2.145 4.165 1.00 0.36 C ATOM 253 CE1 HIS A 18 -4.384 -3.072 6.030 1.00 0.46 C ATOM 254 NE2 HIS A 18 -4.085 -1.918 5.464 1.00 0.43 N ATOM 0 H HIS A 18 -3.670 -4.804 0.275 1.00 0.24 H new ATOM 0 HA HIS A 18 -5.031 -5.781 2.536 1.00 0.27 H new ATOM 0 HB2 HIS A 18 -2.857 -5.105 2.957 1.00 0.31 H new ATOM 0 HB3 HIS A 18 -2.994 -3.649 1.991 1.00 0.31 H new ATOM 0 HD2 HIS A 18 -3.408 -1.398 3.445 1.00 0.36 H new ATOM 0 HE1 HIS A 18 -4.718 -3.209 7.048 1.00 0.46 H new ATOM 0 HE2 HIS A 18 -4.127 -1.006 5.919 1.00 0.43 H new ATOM 263 N CYS A 19 -5.956 -2.801 1.467 1.00 0.17 N ATOM 264 CA CYS A 19 -6.993 -1.792 1.564 1.00 0.18 C ATOM 265 C CYS A 19 -8.322 -2.329 1.041 1.00 0.17 C ATOM 266 O CYS A 19 -9.385 -1.905 1.482 1.00 0.23 O ATOM 267 CB CYS A 19 -6.570 -0.542 0.797 1.00 0.21 C ATOM 268 SG CYS A 19 -4.908 0.056 1.250 1.00 0.43 S ATOM 0 H CYS A 19 -5.241 -2.605 0.767 1.00 0.17 H new ATOM 0 HA CYS A 19 -7.132 -1.529 2.613 1.00 0.18 H new ATOM 0 HB2 CYS A 19 -6.593 -0.755 -0.272 1.00 0.21 H new ATOM 0 HB3 CYS A 19 -7.296 0.251 0.980 1.00 0.21 H new ATOM 273 N LYS A 20 -8.254 -3.289 0.119 1.00 0.22 N ATOM 274 CA LYS A 20 -9.456 -3.922 -0.417 1.00 0.30 C ATOM 275 C LYS A 20 -10.220 -4.630 0.694 1.00 0.32 C ATOM 276 O LYS A 20 -11.447 -4.733 0.664 1.00 0.42 O ATOM 277 CB LYS A 20 -9.100 -4.946 -1.493 1.00 0.43 C ATOM 278 CG LYS A 20 -8.253 -4.389 -2.618 1.00 0.58 C ATOM 279 CD LYS A 20 -9.014 -3.438 -3.525 1.00 0.37 C ATOM 280 CE LYS A 20 -9.862 -4.174 -4.560 1.00 0.41 C ATOM 281 NZ LYS A 20 -11.065 -4.830 -3.980 1.00 0.98 N ATOM 0 H LYS A 20 -7.381 -3.644 -0.271 1.00 0.22 H new ATOM 0 HA LYS A 20 -10.075 -3.139 -0.855 1.00 0.30 H new ATOM 0 HB2 LYS A 20 -8.568 -5.776 -1.028 1.00 0.43 H new ATOM 0 HB3 LYS A 20 -10.021 -5.352 -1.912 1.00 0.43 H new ATOM 0 HG2 LYS A 20 -7.395 -3.868 -2.194 1.00 0.58 H new ATOM 0 HG3 LYS A 20 -7.863 -5.214 -3.213 1.00 0.58 H new ATOM 0 HD2 LYS A 20 -9.658 -2.800 -2.920 1.00 0.37 H new ATOM 0 HD3 LYS A 20 -8.307 -2.785 -4.037 1.00 0.37 H new ATOM 0 HE2 LYS A 20 -10.177 -3.468 -5.329 1.00 0.41 H new ATOM 0 HE3 LYS A 20 -9.248 -4.928 -5.052 1.00 0.41 H new ATOM 0 HZ1 LYS A 20 -11.828 -4.843 -4.687 1.00 0.98 H new ATOM 0 HZ2 LYS A 20 -10.830 -5.805 -3.705 1.00 0.98 H new ATOM 0 HZ3 LYS A 20 -11.379 -4.300 -3.142 1.00 0.98 H new ATOM 295 N SER A 21 -9.473 -5.109 1.678 1.00 0.33 N ATOM 296 CA SER A 21 -10.036 -5.888 2.763 1.00 0.44 C ATOM 297 C SER A 21 -10.474 -4.992 3.918 1.00 0.40 C ATOM 298 O SER A 21 -10.915 -5.475 4.962 1.00 0.50 O ATOM 299 CB SER A 21 -9.001 -6.902 3.237 1.00 0.57 C ATOM 300 OG SER A 21 -8.502 -7.656 2.141 1.00 1.35 O ATOM 0 H SER A 21 -8.465 -4.968 1.744 1.00 0.33 H new ATOM 0 HA SER A 21 -10.922 -6.410 2.401 1.00 0.44 H new ATOM 0 HB2 SER A 21 -8.180 -6.386 3.735 1.00 0.57 H new ATOM 0 HB3 SER A 21 -9.449 -7.571 3.972 1.00 0.57 H new ATOM 0 HG SER A 21 -7.889 -7.101 1.614 1.00 1.35 H new ATOM 306 N ILE A 22 -10.337 -3.686 3.736 1.00 0.31 N ATOM 307 CA ILE A 22 -10.808 -2.737 4.724 1.00 0.32 C ATOM 308 C ILE A 22 -12.086 -2.070 4.240 1.00 0.32 C ATOM 309 O ILE A 22 -12.166 -1.638 3.088 1.00 0.36 O ATOM 310 CB ILE A 22 -9.766 -1.650 5.031 1.00 0.32 C ATOM 311 CG1 ILE A 22 -8.405 -2.264 5.343 1.00 0.36 C ATOM 312 CG2 ILE A 22 -10.227 -0.793 6.198 1.00 0.38 C ATOM 313 CD1 ILE A 22 -7.352 -1.233 5.657 1.00 0.41 C ATOM 0 H ILE A 22 -9.904 -3.264 2.914 1.00 0.31 H new ATOM 0 HA ILE A 22 -10.994 -3.298 5.640 1.00 0.32 H new ATOM 0 HB ILE A 22 -9.664 -1.024 4.145 1.00 0.32 H new ATOM 0 HG12 ILE A 22 -8.504 -2.943 6.190 1.00 0.36 H new ATOM 0 HG13 ILE A 22 -8.078 -2.861 4.492 1.00 0.36 H new ATOM 0 HG21 ILE A 22 -9.479 -0.027 6.405 1.00 0.38 H new ATOM 0 HG22 ILE A 22 -11.175 -0.317 5.947 1.00 0.38 H new ATOM 0 HG23 ILE A 22 -10.358 -1.420 7.080 1.00 0.38 H new ATOM 0 HD11 ILE A 22 -6.407 -1.732 5.870 1.00 0.41 H new ATOM 0 HD12 ILE A 22 -7.227 -0.569 4.802 1.00 0.41 H new ATOM 0 HD13 ILE A 22 -7.660 -0.652 6.526 1.00 0.41 H new ATOM 325 N LYS A 23 -13.040 -1.970 5.166 1.00 0.36 N ATOM 326 CA LYS A 23 -14.412 -1.468 4.928 1.00 0.40 C ATOM 327 C LYS A 23 -14.756 -1.225 3.456 1.00 0.40 C ATOM 328 O LYS A 23 -15.057 -2.164 2.717 1.00 0.46 O ATOM 329 CB LYS A 23 -14.679 -0.201 5.751 1.00 0.44 C ATOM 330 CG LYS A 23 -13.437 0.635 6.018 1.00 0.47 C ATOM 331 CD LYS A 23 -13.758 1.910 6.777 1.00 0.64 C ATOM 332 CE LYS A 23 -14.388 1.623 8.132 1.00 1.04 C ATOM 333 NZ LYS A 23 -13.475 0.867 9.032 1.00 1.92 N ATOM 0 H LYS A 23 -12.884 -2.242 6.136 1.00 0.36 H new ATOM 0 HA LYS A 23 -15.070 -2.272 5.257 1.00 0.40 H new ATOM 0 HB2 LYS A 23 -15.412 0.413 5.227 1.00 0.44 H new ATOM 0 HB3 LYS A 23 -15.125 -0.486 6.704 1.00 0.44 H new ATOM 0 HG2 LYS A 23 -12.719 0.045 6.588 1.00 0.47 H new ATOM 0 HG3 LYS A 23 -12.960 0.888 5.071 1.00 0.47 H new ATOM 0 HD2 LYS A 23 -12.845 2.488 6.917 1.00 0.64 H new ATOM 0 HD3 LYS A 23 -14.436 2.524 6.184 1.00 0.64 H new ATOM 0 HE2 LYS A 23 -14.666 2.564 8.607 1.00 1.04 H new ATOM 0 HE3 LYS A 23 -15.307 1.054 7.990 1.00 1.04 H new ATOM 0 HZ1 LYS A 23 -13.884 0.828 9.988 1.00 1.92 H new ATOM 0 HZ2 LYS A 23 -13.351 -0.099 8.668 1.00 1.92 H new ATOM 0 HZ3 LYS A 23 -12.552 1.344 9.070 1.00 1.92 H new ATOM 347 N GLY A 24 -14.694 0.029 3.031 1.00 0.41 N ATOM 348 CA GLY A 24 -15.054 0.368 1.672 1.00 0.50 C ATOM 349 C GLY A 24 -13.945 1.092 0.946 1.00 0.39 C ATOM 350 O GLY A 24 -14.204 1.920 0.074 1.00 0.43 O ATOM 0 H GLY A 24 -14.400 0.819 3.606 1.00 0.41 H new ATOM 0 HA2 GLY A 24 -15.307 -0.542 1.128 1.00 0.50 H new ATOM 0 HA3 GLY A 24 -15.947 0.993 1.681 1.00 0.50 H new ATOM 354 N TYR A 25 -12.709 0.794 1.313 1.00 0.31 N ATOM 355 CA TYR A 25 -11.557 1.395 0.648 1.00 0.28 C ATOM 356 C TYR A 25 -11.482 0.933 -0.804 1.00 0.30 C ATOM 357 O TYR A 25 -11.910 -0.172 -1.144 1.00 0.43 O ATOM 358 CB TYR A 25 -10.261 1.041 1.377 1.00 0.30 C ATOM 359 CG TYR A 25 -10.134 1.642 2.761 1.00 0.33 C ATOM 360 CD1 TYR A 25 -11.135 2.457 3.269 1.00 0.68 C ATOM 361 CD2 TYR A 25 -9.025 1.393 3.561 1.00 0.49 C ATOM 362 CE1 TYR A 25 -11.038 3.008 4.532 1.00 0.72 C ATOM 363 CE2 TYR A 25 -8.918 1.941 4.825 1.00 0.53 C ATOM 364 CZ TYR A 25 -9.876 2.744 5.302 1.00 0.46 C ATOM 365 OH TYR A 25 -9.826 3.292 6.566 1.00 0.54 O ATOM 0 H TYR A 25 -12.475 0.144 2.063 1.00 0.31 H new ATOM 0 HA TYR A 25 -11.680 2.478 0.670 1.00 0.28 H new ATOM 0 HB2 TYR A 25 -10.189 -0.044 1.458 1.00 0.30 H new ATOM 0 HB3 TYR A 25 -9.417 1.372 0.772 1.00 0.30 H new ATOM 0 HD1 TYR A 25 -12.006 2.665 2.666 1.00 0.68 H new ATOM 0 HD2 TYR A 25 -8.233 0.760 3.188 1.00 0.49 H new ATOM 0 HE1 TYR A 25 -11.831 3.627 4.925 1.00 0.72 H new ATOM 0 HE2 TYR A 25 -8.054 1.719 5.433 1.00 0.53 H new ATOM 0 HH TYR A 25 -8.983 3.041 6.998 1.00 0.54 H new ATOM 375 N LYS A 26 -10.942 1.790 -1.652 1.00 0.24 N ATOM 376 CA LYS A 26 -10.876 1.536 -3.080 1.00 0.28 C ATOM 377 C LYS A 26 -9.590 0.802 -3.438 1.00 0.25 C ATOM 378 O LYS A 26 -9.614 -0.210 -4.141 1.00 0.29 O ATOM 379 CB LYS A 26 -10.962 2.863 -3.835 1.00 0.34 C ATOM 380 CG LYS A 26 -10.703 2.760 -5.325 1.00 0.45 C ATOM 381 CD LYS A 26 -10.869 4.113 -5.999 1.00 0.69 C ATOM 382 CE LYS A 26 -10.275 4.125 -7.396 1.00 1.03 C ATOM 383 NZ LYS A 26 -10.912 3.120 -8.287 1.00 1.74 N ATOM 0 H LYS A 26 -10.537 2.682 -1.370 1.00 0.24 H new ATOM 0 HA LYS A 26 -11.715 0.902 -3.368 1.00 0.28 H new ATOM 0 HB2 LYS A 26 -11.953 3.290 -3.681 1.00 0.34 H new ATOM 0 HB3 LYS A 26 -10.244 3.559 -3.402 1.00 0.34 H new ATOM 0 HG2 LYS A 26 -9.694 2.384 -5.498 1.00 0.45 H new ATOM 0 HG3 LYS A 26 -11.391 2.041 -5.769 1.00 0.45 H new ATOM 0 HD2 LYS A 26 -11.928 4.365 -6.053 1.00 0.69 H new ATOM 0 HD3 LYS A 26 -10.389 4.882 -5.394 1.00 0.69 H new ATOM 0 HE2 LYS A 26 -10.392 5.118 -7.830 1.00 1.03 H new ATOM 0 HE3 LYS A 26 -9.205 3.927 -7.335 1.00 1.03 H new ATOM 0 HZ1 LYS A 26 -10.547 3.233 -9.254 1.00 1.74 H new ATOM 0 HZ2 LYS A 26 -10.693 2.163 -7.944 1.00 1.74 H new ATOM 0 HZ3 LYS A 26 -11.943 3.260 -8.287 1.00 1.74 H new ATOM 397 N GLY A 27 -8.470 1.307 -2.952 1.00 0.23 N ATOM 398 CA GLY A 27 -7.201 0.674 -3.234 1.00 0.25 C ATOM 399 C GLY A 27 -6.106 1.140 -2.305 1.00 0.22 C ATOM 400 O GLY A 27 -6.367 1.868 -1.348 1.00 0.23 O ATOM 0 H GLY A 27 -8.416 2.142 -2.369 1.00 0.23 H new ATOM 0 HA2 GLY A 27 -7.310 -0.407 -3.149 1.00 0.25 H new ATOM 0 HA3 GLY A 27 -6.914 0.885 -4.264 1.00 0.25 H new ATOM 404 N GLY A 28 -4.882 0.721 -2.592 1.00 0.22 N ATOM 405 CA GLY A 28 -3.746 1.113 -1.781 1.00 0.23 C ATOM 406 C GLY A 28 -2.493 1.276 -2.611 1.00 0.26 C ATOM 407 O GLY A 28 -2.383 0.690 -3.693 1.00 0.35 O ATOM 0 H GLY A 28 -4.654 0.112 -3.378 1.00 0.22 H new ATOM 0 HA2 GLY A 28 -3.969 2.051 -1.272 1.00 0.23 H new ATOM 0 HA3 GLY A 28 -3.575 0.363 -1.008 1.00 0.23 H new ATOM 411 N TYR A 29 -1.549 2.063 -2.114 1.00 0.30 N ATOM 412 CA TYR A 29 -0.316 2.336 -2.843 1.00 0.34 C ATOM 413 C TYR A 29 0.790 2.779 -1.893 1.00 0.31 C ATOM 414 O TYR A 29 0.530 3.196 -0.759 1.00 0.33 O ATOM 415 CB TYR A 29 -0.546 3.411 -3.915 1.00 0.39 C ATOM 416 CG TYR A 29 -0.815 4.798 -3.370 1.00 0.44 C ATOM 417 CD1 TYR A 29 0.133 5.806 -3.481 1.00 0.75 C ATOM 418 CD2 TYR A 29 -2.013 5.092 -2.733 1.00 0.42 C ATOM 419 CE1 TYR A 29 -0.105 7.066 -2.975 1.00 0.89 C ATOM 420 CE2 TYR A 29 -2.260 6.352 -2.226 1.00 0.47 C ATOM 421 CZ TYR A 29 -1.311 7.352 -2.395 1.00 0.69 C ATOM 422 OH TYR A 29 -1.541 8.592 -1.838 1.00 0.83 O ATOM 0 H TYR A 29 -1.613 2.525 -1.207 1.00 0.30 H new ATOM 0 HA TYR A 29 -0.006 1.412 -3.332 1.00 0.34 H new ATOM 0 HB2 TYR A 29 0.330 3.453 -4.562 1.00 0.39 H new ATOM 0 HB3 TYR A 29 -1.388 3.110 -4.538 1.00 0.39 H new ATOM 0 HD1 TYR A 29 1.073 5.600 -3.972 1.00 0.75 H new ATOM 0 HD2 TYR A 29 -2.764 4.322 -2.632 1.00 0.42 H new ATOM 0 HE1 TYR A 29 0.659 7.826 -3.036 1.00 0.89 H new ATOM 0 HE2 TYR A 29 -3.182 6.558 -1.703 1.00 0.47 H new ATOM 0 HH TYR A 29 -2.499 8.698 -1.660 1.00 0.83 H new ATOM 432 N CYS A 30 2.021 2.695 -2.368 1.00 0.32 N ATOM 433 CA CYS A 30 3.180 3.079 -1.583 1.00 0.31 C ATOM 434 C CYS A 30 3.390 4.583 -1.665 1.00 0.28 C ATOM 435 O CYS A 30 3.794 5.105 -2.702 1.00 0.37 O ATOM 436 CB CYS A 30 4.421 2.362 -2.106 1.00 0.40 C ATOM 437 SG CYS A 30 4.124 0.636 -2.620 1.00 0.58 S ATOM 0 H CYS A 30 2.244 2.360 -3.305 1.00 0.32 H new ATOM 0 HA CYS A 30 3.010 2.797 -0.544 1.00 0.31 H new ATOM 0 HB2 CYS A 30 4.819 2.919 -2.954 1.00 0.40 H new ATOM 0 HB3 CYS A 30 5.187 2.372 -1.331 1.00 0.40 H new ATOM 442 N ALA A 31 3.120 5.275 -0.569 1.00 0.28 N ATOM 443 CA ALA A 31 3.211 6.728 -0.548 1.00 0.31 C ATOM 444 C ALA A 31 4.654 7.186 -0.386 1.00 0.33 C ATOM 445 O ALA A 31 5.222 7.835 -1.264 1.00 0.42 O ATOM 446 CB ALA A 31 2.350 7.293 0.571 1.00 0.34 C ATOM 0 H ALA A 31 2.836 4.856 0.316 1.00 0.28 H new ATOM 0 HA ALA A 31 2.843 7.104 -1.503 1.00 0.31 H new ATOM 0 HB1 ALA A 31 2.427 8.380 0.576 1.00 0.34 H new ATOM 0 HB2 ALA A 31 1.311 7.003 0.412 1.00 0.34 H new ATOM 0 HB3 ALA A 31 2.694 6.901 1.528 1.00 0.34 H new ATOM 452 N LYS A 32 5.254 6.820 0.734 1.00 0.34 N ATOM 453 CA LYS A 32 6.593 7.273 1.070 1.00 0.41 C ATOM 454 C LYS A 32 7.658 6.331 0.494 1.00 0.48 C ATOM 455 O LYS A 32 8.502 5.801 1.220 1.00 0.64 O ATOM 456 CB LYS A 32 6.718 7.387 2.595 1.00 0.59 C ATOM 457 CG LYS A 32 7.991 8.061 3.081 1.00 0.92 C ATOM 458 CD LYS A 32 8.157 9.449 2.480 1.00 1.32 C ATOM 459 CE LYS A 32 9.391 10.148 3.022 1.00 2.16 C ATOM 460 NZ LYS A 32 9.526 11.530 2.492 1.00 2.82 N ATOM 0 H LYS A 32 4.831 6.206 1.430 1.00 0.34 H new ATOM 0 HA LYS A 32 6.761 8.253 0.624 1.00 0.41 H new ATOM 0 HB2 LYS A 32 5.861 7.943 2.975 1.00 0.59 H new ATOM 0 HB3 LYS A 32 6.666 6.387 3.026 1.00 0.59 H new ATOM 0 HG2 LYS A 32 7.971 8.135 4.168 1.00 0.92 H new ATOM 0 HG3 LYS A 32 8.852 7.446 2.819 1.00 0.92 H new ATOM 0 HD2 LYS A 32 8.230 9.370 1.395 1.00 1.32 H new ATOM 0 HD3 LYS A 32 7.273 10.049 2.698 1.00 1.32 H new ATOM 0 HE2 LYS A 32 9.341 10.180 4.110 1.00 2.16 H new ATOM 0 HE3 LYS A 32 10.278 9.571 2.761 1.00 2.16 H new ATOM 0 HZ1 LYS A 32 10.381 11.971 2.887 1.00 2.82 H new ATOM 0 HZ2 LYS A 32 9.600 11.498 1.455 1.00 2.82 H new ATOM 0 HZ3 LYS A 32 8.692 12.089 2.763 1.00 2.82 H new ATOM 474 N GLY A 33 7.588 6.098 -0.814 1.00 0.61 N ATOM 475 CA GLY A 33 8.638 5.366 -1.500 1.00 0.86 C ATOM 476 C GLY A 33 8.724 3.914 -1.078 1.00 0.91 C ATOM 477 O GLY A 33 9.812 3.348 -1.009 1.00 1.69 O ATOM 0 H GLY A 33 6.821 6.404 -1.412 1.00 0.61 H new ATOM 0 HA2 GLY A 33 8.465 5.416 -2.575 1.00 0.86 H new ATOM 0 HA3 GLY A 33 9.595 5.851 -1.309 1.00 0.86 H new ATOM 481 N GLY A 34 7.582 3.317 -0.775 1.00 0.50 N ATOM 482 CA GLY A 34 7.559 1.913 -0.416 1.00 0.52 C ATOM 483 C GLY A 34 7.484 1.683 1.077 1.00 0.55 C ATOM 484 O GLY A 34 6.962 0.667 1.521 1.00 0.89 O ATOM 0 H GLY A 34 6.672 3.777 -0.771 1.00 0.50 H new ATOM 0 HA2 GLY A 34 6.704 1.436 -0.894 1.00 0.52 H new ATOM 0 HA3 GLY A 34 8.454 1.429 -0.807 1.00 0.52 H new ATOM 488 N PHE A 35 7.985 2.630 1.858 1.00 0.52 N ATOM 489 CA PHE A 35 8.061 2.458 3.307 1.00 0.61 C ATOM 490 C PHE A 35 6.679 2.429 3.960 1.00 0.63 C ATOM 491 O PHE A 35 6.534 1.951 5.084 1.00 1.09 O ATOM 492 CB PHE A 35 8.905 3.566 3.946 1.00 0.65 C ATOM 493 CG PHE A 35 10.371 3.485 3.621 1.00 0.72 C ATOM 494 CD1 PHE A 35 10.949 4.386 2.741 1.00 0.72 C ATOM 495 CD2 PHE A 35 11.167 2.501 4.186 1.00 0.93 C ATOM 496 CE1 PHE A 35 12.294 4.307 2.431 1.00 0.83 C ATOM 497 CE2 PHE A 35 12.512 2.419 3.881 1.00 1.03 C ATOM 498 CZ PHE A 35 13.086 3.348 3.039 1.00 0.93 C ATOM 0 H PHE A 35 8.344 3.522 1.517 1.00 0.52 H new ATOM 0 HA PHE A 35 8.537 1.493 3.480 1.00 0.61 H new ATOM 0 HB2 PHE A 35 8.524 4.533 3.618 1.00 0.65 H new ATOM 0 HB3 PHE A 35 8.781 3.525 5.028 1.00 0.65 H new ATOM 0 HD1 PHE A 35 10.342 5.158 2.292 1.00 0.72 H new ATOM 0 HD2 PHE A 35 10.731 1.790 4.872 1.00 0.93 H new ATOM 0 HE1 PHE A 35 12.726 4.992 1.716 1.00 0.83 H new ATOM 0 HE2 PHE A 35 13.114 1.627 4.302 1.00 1.03 H new ATOM 0 HZ PHE A 35 14.150 3.328 2.854 1.00 0.93 H new ATOM 508 N VAL A 36 5.664 2.942 3.273 1.00 0.40 N ATOM 509 CA VAL A 36 4.324 2.967 3.841 1.00 0.41 C ATOM 510 C VAL A 36 3.327 2.328 2.883 1.00 0.40 C ATOM 511 O VAL A 36 3.601 2.181 1.690 1.00 0.52 O ATOM 512 CB VAL A 36 3.849 4.406 4.178 1.00 0.44 C ATOM 513 CG1 VAL A 36 4.992 5.263 4.695 1.00 0.71 C ATOM 514 CG2 VAL A 36 3.182 5.070 2.985 1.00 0.79 C ATOM 0 H VAL A 36 5.742 3.340 2.337 1.00 0.40 H new ATOM 0 HA VAL A 36 4.370 2.399 4.770 1.00 0.41 H new ATOM 0 HB VAL A 36 3.107 4.317 4.971 1.00 0.44 H new ATOM 0 HG11 VAL A 36 4.623 6.264 4.921 1.00 0.71 H new ATOM 0 HG12 VAL A 36 5.402 4.815 5.600 1.00 0.71 H new ATOM 0 HG13 VAL A 36 5.772 5.326 3.936 1.00 0.71 H new ATOM 0 HG21 VAL A 36 2.863 6.075 3.260 1.00 0.79 H new ATOM 0 HG22 VAL A 36 3.889 5.127 2.158 1.00 0.79 H new ATOM 0 HG23 VAL A 36 2.314 4.485 2.681 1.00 0.79 H new ATOM 524 N CYS A 37 2.180 1.959 3.419 1.00 0.37 N ATOM 525 CA CYS A 37 1.085 1.428 2.630 1.00 0.39 C ATOM 526 C CYS A 37 -0.159 2.265 2.886 1.00 0.36 C ATOM 527 O CYS A 37 -0.832 2.096 3.906 1.00 0.44 O ATOM 528 CB CYS A 37 0.828 -0.036 2.996 1.00 0.49 C ATOM 529 SG CYS A 37 -0.609 -0.786 2.163 1.00 1.27 S ATOM 0 H CYS A 37 1.980 2.019 4.417 1.00 0.37 H new ATOM 0 HA CYS A 37 1.342 1.472 1.572 1.00 0.39 H new ATOM 0 HB2 CYS A 37 1.717 -0.619 2.754 1.00 0.49 H new ATOM 0 HB3 CYS A 37 0.684 -0.107 4.074 1.00 0.49 H new ATOM 534 N LYS A 38 -0.439 3.192 1.985 1.00 0.32 N ATOM 535 CA LYS A 38 -1.579 4.074 2.143 1.00 0.34 C ATOM 536 C LYS A 38 -2.785 3.516 1.395 1.00 0.31 C ATOM 537 O LYS A 38 -2.634 2.698 0.491 1.00 0.40 O ATOM 538 CB LYS A 38 -1.254 5.474 1.621 1.00 0.41 C ATOM 539 CG LYS A 38 -2.363 6.470 1.891 1.00 0.61 C ATOM 540 CD LYS A 38 -2.248 7.697 1.021 1.00 0.83 C ATOM 541 CE LYS A 38 -3.464 8.598 1.176 1.00 0.71 C ATOM 542 NZ LYS A 38 -3.668 9.017 2.589 1.00 1.49 N ATOM 0 H LYS A 38 0.107 3.352 1.139 1.00 0.32 H new ATOM 0 HA LYS A 38 -1.814 4.140 3.205 1.00 0.34 H new ATOM 0 HB2 LYS A 38 -0.333 5.826 2.086 1.00 0.41 H new ATOM 0 HB3 LYS A 38 -1.070 5.424 0.548 1.00 0.41 H new ATOM 0 HG2 LYS A 38 -3.328 5.993 1.719 1.00 0.61 H new ATOM 0 HG3 LYS A 38 -2.337 6.766 2.940 1.00 0.61 H new ATOM 0 HD2 LYS A 38 -1.347 8.250 1.285 1.00 0.83 H new ATOM 0 HD3 LYS A 38 -2.144 7.398 -0.022 1.00 0.83 H new ATOM 0 HE2 LYS A 38 -3.343 9.482 0.549 1.00 0.71 H new ATOM 0 HE3 LYS A 38 -4.352 8.074 0.821 1.00 0.71 H new ATOM 0 HZ1 LYS A 38 -4.408 9.746 2.631 1.00 1.49 H new ATOM 0 HZ2 LYS A 38 -3.959 8.195 3.156 1.00 1.49 H new ATOM 0 HZ3 LYS A 38 -2.780 9.403 2.968 1.00 1.49 H new ATOM 556 N CYS A 39 -3.969 3.982 1.758 1.00 0.27 N ATOM 557 CA CYS A 39 -5.199 3.537 1.123 1.00 0.23 C ATOM 558 C CYS A 39 -5.987 4.739 0.621 1.00 0.29 C ATOM 559 O CYS A 39 -5.781 5.864 1.079 1.00 0.36 O ATOM 560 CB CYS A 39 -6.059 2.734 2.101 1.00 0.21 C ATOM 561 SG CYS A 39 -5.228 1.284 2.832 1.00 0.32 S ATOM 0 H CYS A 39 -4.105 4.674 2.495 1.00 0.27 H new ATOM 0 HA CYS A 39 -4.936 2.894 0.283 1.00 0.23 H new ATOM 0 HB2 CYS A 39 -6.383 3.394 2.906 1.00 0.21 H new ATOM 0 HB3 CYS A 39 -6.957 2.398 1.583 1.00 0.21 H new ATOM 566 N TYR A 40 -6.875 4.502 -0.327 1.00 0.30 N ATOM 567 CA TYR A 40 -7.741 5.537 -0.841 1.00 0.39 C ATOM 568 C TYR A 40 -9.108 4.944 -1.130 1.00 0.44 C ATOM 569 O TYR A 40 -10.123 5.565 -0.755 1.00 1.15 O ATOM 570 CB TYR A 40 -7.134 6.191 -2.092 1.00 0.46 C ATOM 571 CG TYR A 40 -6.700 5.217 -3.174 1.00 0.44 C ATOM 572 CD1 TYR A 40 -5.404 4.707 -3.214 1.00 0.49 C ATOM 573 CD2 TYR A 40 -7.591 4.806 -4.157 1.00 0.46 C ATOM 574 CE1 TYR A 40 -5.018 3.823 -4.201 1.00 0.52 C ATOM 575 CE2 TYR A 40 -7.208 3.920 -5.146 1.00 0.49 C ATOM 576 CZ TYR A 40 -5.889 3.430 -5.147 1.00 0.51 C ATOM 577 OH TYR A 40 -5.531 2.559 -6.151 1.00 0.58 O ATOM 578 OXT TYR A 40 -9.155 3.823 -1.668 1.00 1.15 O ATOM 0 H TYR A 40 -7.013 3.588 -0.759 1.00 0.30 H new ATOM 0 HA TYR A 40 -7.849 6.323 -0.093 1.00 0.39 H new ATOM 0 HB2 TYR A 40 -7.865 6.880 -2.515 1.00 0.46 H new ATOM 0 HB3 TYR A 40 -6.272 6.786 -1.791 1.00 0.46 H new ATOM 0 HD1 TYR A 40 -4.691 5.008 -2.461 1.00 0.49 H new ATOM 0 HD2 TYR A 40 -8.602 5.186 -4.148 1.00 0.46 H new ATOM 0 HE1 TYR A 40 -4.007 3.443 -4.214 1.00 0.52 H new ATOM 0 HE2 TYR A 40 -7.910 3.609 -5.906 1.00 0.49 H new ATOM 0 HH TYR A 40 -6.302 2.398 -6.734 1.00 0.58 H new TER 588 TYR A 40