USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 274 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 29 TYR OH : rot 180:sc= 0.802 USER MOD Set 1.2: A 38 LYS NZ :NH3+ -122:sc= 0.874 (180deg=-0.142) USER MOD Single : A 5 ASN : amide:sc= 0 K(o=0,f=-0.54) USER MOD Single : A 9 ASN : amide:sc= -0.342 K(o=-0.34,f=-1.1) USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=-0.18) USER MOD Single : A 17 ASN : amide:sc= -2.28! C(o=-2.3!,f=-4.4!) USER MOD Single : A 18 HIS : no HE2:sc= -1.27 K(o=-1.3,f=-2.3!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 78:sc= 1.25 USER MOD Single : A 23 LYS NZ :NH3+ -171:sc=-0.00457 (180deg=-0.116) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ -167:sc= -0.0173 (180deg=-0.166) USER MOD Single : A 32 LYS NZ :NH3+ 143:sc= -0.278 (180deg=-1.97!) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N PHE A 2 2.476 -1.515 4.486 1.00 0.87 N ATOM 11 CA PHE A 2 1.681 -2.722 4.628 1.00 0.62 C ATOM 12 C PHE A 2 1.886 -3.616 3.412 1.00 0.61 C ATOM 13 O PHE A 2 0.943 -4.203 2.884 1.00 1.03 O ATOM 14 CB PHE A 2 0.199 -2.363 4.778 1.00 0.60 C ATOM 15 CG PHE A 2 -0.085 -1.450 5.938 1.00 0.69 C ATOM 16 CD1 PHE A 2 -0.394 -1.968 7.184 1.00 0.81 C ATOM 17 CD2 PHE A 2 -0.050 -0.074 5.777 1.00 0.85 C ATOM 18 CE1 PHE A 2 -0.662 -1.132 8.248 1.00 0.98 C ATOM 19 CE2 PHE A 2 -0.316 0.769 6.838 1.00 1.03 C ATOM 20 CZ PHE A 2 -0.624 0.239 8.076 1.00 1.06 C ATOM 0 HA PHE A 2 2.000 -3.258 5.522 1.00 0.62 H new ATOM 0 HB2 PHE A 2 -0.146 -1.888 3.860 1.00 0.60 H new ATOM 0 HB3 PHE A 2 -0.378 -3.280 4.898 1.00 0.60 H new ATOM 0 HD1 PHE A 2 -0.426 -3.038 7.325 1.00 0.81 H new ATOM 0 HD2 PHE A 2 0.188 0.344 4.810 1.00 0.85 H new ATOM 0 HE1 PHE A 2 -0.901 -1.549 9.215 1.00 0.98 H new ATOM 0 HE2 PHE A 2 -0.283 1.840 6.700 1.00 1.03 H new ATOM 0 HZ PHE A 2 -0.835 0.895 8.908 1.00 1.06 H new ATOM 30 N GLY A 3 3.133 -3.702 2.982 1.00 0.70 N ATOM 31 CA GLY A 3 3.474 -4.350 1.737 1.00 0.68 C ATOM 32 C GLY A 3 4.580 -3.587 1.049 1.00 0.62 C ATOM 33 O GLY A 3 5.532 -4.170 0.525 1.00 0.93 O ATOM 0 H GLY A 3 3.933 -3.324 3.489 1.00 0.70 H new ATOM 0 HA2 GLY A 3 3.790 -5.376 1.925 1.00 0.68 H new ATOM 0 HA3 GLY A 3 2.598 -4.400 1.091 1.00 0.68 H new ATOM 37 N CYS A 4 4.455 -2.267 1.067 1.00 0.67 N ATOM 38 CA CYS A 4 5.507 -1.392 0.583 1.00 0.67 C ATOM 39 C CYS A 4 6.525 -1.163 1.691 1.00 0.63 C ATOM 40 O CYS A 4 6.351 -0.286 2.538 1.00 0.99 O ATOM 41 CB CYS A 4 4.922 -0.057 0.113 1.00 0.92 C ATOM 42 SG CYS A 4 3.513 -0.230 -1.030 1.00 1.42 S ATOM 0 H CYS A 4 3.629 -1.779 1.414 1.00 0.67 H new ATOM 0 HA CYS A 4 6.000 -1.864 -0.267 1.00 0.67 H new ATOM 0 HB2 CYS A 4 4.603 0.515 0.984 1.00 0.92 H new ATOM 0 HB3 CYS A 4 5.706 0.520 -0.377 1.00 0.92 H new ATOM 47 N ASN A 5 7.575 -1.967 1.699 1.00 0.63 N ATOM 48 CA ASN A 5 8.543 -1.940 2.787 1.00 0.68 C ATOM 49 C ASN A 5 9.946 -1.681 2.255 1.00 0.67 C ATOM 50 O ASN A 5 10.892 -2.391 2.597 1.00 0.87 O ATOM 51 CB ASN A 5 8.509 -3.263 3.563 1.00 0.85 C ATOM 52 CG ASN A 5 7.161 -3.538 4.207 1.00 1.03 C ATOM 53 OD1 ASN A 5 6.444 -2.615 4.596 1.00 1.57 O ATOM 54 ND2 ASN A 5 6.804 -4.808 4.318 1.00 0.92 N ATOM 0 H ASN A 5 7.780 -2.646 0.966 1.00 0.63 H new ATOM 0 HA ASN A 5 8.275 -1.127 3.462 1.00 0.68 H new ATOM 0 HB2 ASN A 5 8.756 -4.081 2.887 1.00 0.85 H new ATOM 0 HB3 ASN A 5 9.278 -3.245 4.336 1.00 0.85 H new ATOM 0 HD21 ASN A 5 5.907 -5.051 4.738 1.00 0.92 H new ATOM 0 HD22 ASN A 5 7.426 -5.544 3.984 1.00 0.92 H new ATOM 61 N GLY A 6 10.076 -0.666 1.415 1.00 0.64 N ATOM 62 CA GLY A 6 11.369 -0.332 0.861 1.00 0.77 C ATOM 63 C GLY A 6 11.254 0.374 -0.464 1.00 0.55 C ATOM 64 O GLY A 6 10.186 0.382 -1.057 1.00 0.55 O ATOM 0 H GLY A 6 9.309 -0.068 1.108 1.00 0.64 H new ATOM 0 HA2 GLY A 6 11.911 0.302 1.563 1.00 0.77 H new ATOM 0 HA3 GLY A 6 11.955 -1.242 0.736 1.00 0.77 H new ATOM 68 N PRO A 7 12.341 0.981 -0.955 1.00 0.72 N ATOM 69 CA PRO A 7 12.373 1.574 -2.295 1.00 0.81 C ATOM 70 C PRO A 7 12.434 0.493 -3.369 1.00 0.78 C ATOM 71 O PRO A 7 11.865 0.624 -4.448 1.00 0.97 O ATOM 72 CB PRO A 7 13.661 2.398 -2.281 1.00 1.07 C ATOM 73 CG PRO A 7 14.539 1.692 -1.306 1.00 1.06 C ATOM 74 CD PRO A 7 13.621 1.160 -0.240 1.00 1.03 C ATOM 0 HA PRO A 7 11.486 2.166 -2.521 1.00 0.81 H new ATOM 0 HB2 PRO A 7 14.117 2.439 -3.270 1.00 1.07 H new ATOM 0 HB3 PRO A 7 13.472 3.427 -1.974 1.00 1.07 H new ATOM 0 HG2 PRO A 7 15.088 0.884 -1.788 1.00 1.06 H new ATOM 0 HG3 PRO A 7 15.278 2.371 -0.882 1.00 1.06 H new ATOM 0 HD2 PRO A 7 13.986 0.220 0.173 1.00 1.03 H new ATOM 0 HD3 PRO A 7 13.523 1.857 0.592 1.00 1.03 H new ATOM 82 N TRP A 8 13.135 -0.579 -3.050 1.00 0.77 N ATOM 83 CA TRP A 8 13.240 -1.729 -3.936 1.00 0.98 C ATOM 84 C TRP A 8 12.230 -2.792 -3.524 1.00 0.88 C ATOM 85 O TRP A 8 12.068 -3.811 -4.193 1.00 1.10 O ATOM 86 CB TRP A 8 14.654 -2.312 -3.863 1.00 1.25 C ATOM 87 CG TRP A 8 14.946 -2.984 -2.554 1.00 1.34 C ATOM 88 CD1 TRP A 8 15.031 -2.394 -1.325 1.00 1.33 C ATOM 89 CD2 TRP A 8 15.183 -4.379 -2.345 1.00 2.11 C ATOM 90 NE1 TRP A 8 15.296 -3.338 -0.366 1.00 1.96 N ATOM 91 CE2 TRP A 8 15.402 -4.563 -0.968 1.00 2.56 C ATOM 92 CE3 TRP A 8 15.236 -5.491 -3.189 1.00 2.70 C ATOM 93 CZ2 TRP A 8 15.660 -5.813 -0.417 1.00 3.57 C ATOM 94 CZ3 TRP A 8 15.495 -6.730 -2.640 1.00 3.69 C ATOM 95 CH2 TRP A 8 15.706 -6.882 -1.266 1.00 4.12 C ATOM 0 H TRP A 8 13.647 -0.680 -2.173 1.00 0.77 H new ATOM 0 HA TRP A 8 13.033 -1.411 -4.958 1.00 0.98 H new ATOM 0 HB2 TRP A 8 14.786 -3.031 -4.671 1.00 1.25 H new ATOM 0 HB3 TRP A 8 15.379 -1.514 -4.025 1.00 1.25 H new ATOM 0 HD1 TRP A 8 14.908 -1.338 -1.136 1.00 1.33 H new ATOM 0 HE1 TRP A 8 15.398 -3.157 0.633 1.00 1.96 H new ATOM 0 HE3 TRP A 8 15.077 -5.383 -4.252 1.00 2.70 H new ATOM 0 HZ2 TRP A 8 15.818 -5.934 0.644 1.00 3.57 H new ATOM 0 HZ3 TRP A 8 15.535 -7.597 -3.282 1.00 3.69 H new ATOM 0 HH2 TRP A 8 15.910 -7.865 -0.868 1.00 4.12 H new ATOM 106 N ASN A 9 11.553 -2.537 -2.415 1.00 0.66 N ATOM 107 CA ASN A 9 10.681 -3.527 -1.804 1.00 0.70 C ATOM 108 C ASN A 9 9.299 -2.928 -1.558 1.00 0.61 C ATOM 109 O ASN A 9 8.611 -3.260 -0.588 1.00 0.83 O ATOM 110 CB ASN A 9 11.314 -4.024 -0.494 1.00 0.88 C ATOM 111 CG ASN A 9 10.582 -5.204 0.120 1.00 1.11 C ATOM 112 OD1 ASN A 9 9.970 -6.010 -0.582 1.00 1.60 O ATOM 113 ND2 ASN A 9 10.645 -5.315 1.438 1.00 1.30 N ATOM 0 H ASN A 9 11.592 -1.647 -1.918 1.00 0.66 H new ATOM 0 HA ASN A 9 10.561 -4.377 -2.476 1.00 0.70 H new ATOM 0 HB2 ASN A 9 12.349 -4.307 -0.684 1.00 0.88 H new ATOM 0 HB3 ASN A 9 11.334 -3.205 0.225 1.00 0.88 H new ATOM 0 HD21 ASN A 9 10.176 -6.090 1.908 1.00 1.30 H new ATOM 0 HD22 ASN A 9 11.163 -4.626 1.984 1.00 1.30 H new ATOM 120 N GLU A 10 8.904 -2.020 -2.435 1.00 0.63 N ATOM 121 CA GLU A 10 7.591 -1.408 -2.353 1.00 0.64 C ATOM 122 C GLU A 10 6.587 -2.185 -3.196 1.00 0.55 C ATOM 123 O GLU A 10 6.575 -2.081 -4.424 1.00 1.21 O ATOM 124 CB GLU A 10 7.644 0.063 -2.777 1.00 0.89 C ATOM 125 CG GLU A 10 8.758 0.388 -3.757 1.00 0.69 C ATOM 126 CD GLU A 10 8.707 1.828 -4.230 1.00 1.11 C ATOM 127 OE1 GLU A 10 7.751 2.185 -4.952 1.00 1.62 O ATOM 128 OE2 GLU A 10 9.622 2.613 -3.892 1.00 1.55 O ATOM 0 H GLU A 10 9.476 -1.691 -3.213 1.00 0.63 H new ATOM 0 HA GLU A 10 7.262 -1.442 -1.314 1.00 0.64 H new ATOM 0 HB2 GLU A 10 6.689 0.335 -3.227 1.00 0.89 H new ATOM 0 HB3 GLU A 10 7.765 0.682 -1.888 1.00 0.89 H new ATOM 0 HG2 GLU A 10 9.722 0.197 -3.285 1.00 0.69 H new ATOM 0 HG3 GLU A 10 8.687 -0.277 -4.617 1.00 0.69 H new ATOM 135 N ASP A 11 5.775 -2.999 -2.536 1.00 0.55 N ATOM 136 CA ASP A 11 4.750 -3.781 -3.217 1.00 0.50 C ATOM 137 C ASP A 11 3.375 -3.165 -2.993 1.00 0.53 C ATOM 138 O ASP A 11 2.845 -3.189 -1.879 1.00 1.03 O ATOM 139 CB ASP A 11 4.762 -5.229 -2.723 1.00 0.65 C ATOM 140 CG ASP A 11 3.698 -6.077 -3.391 1.00 1.13 C ATOM 141 OD1 ASP A 11 4.005 -6.737 -4.407 1.00 1.78 O ATOM 142 OD2 ASP A 11 2.541 -6.074 -2.915 1.00 1.49 O ATOM 0 H ASP A 11 5.806 -3.136 -1.526 1.00 0.55 H new ATOM 0 HA ASP A 11 4.969 -3.775 -4.285 1.00 0.50 H new ATOM 0 HB2 ASP A 11 5.742 -5.666 -2.912 1.00 0.65 H new ATOM 0 HB3 ASP A 11 4.609 -5.243 -1.644 1.00 0.65 H new ATOM 147 N ASP A 12 2.801 -2.627 -4.059 1.00 0.60 N ATOM 148 CA ASP A 12 1.523 -1.927 -3.977 1.00 0.64 C ATOM 149 C ASP A 12 0.362 -2.905 -3.812 1.00 0.51 C ATOM 150 O ASP A 12 -0.747 -2.502 -3.466 1.00 0.51 O ATOM 151 CB ASP A 12 1.288 -1.077 -5.234 1.00 0.85 C ATOM 152 CG ASP A 12 2.312 0.026 -5.421 1.00 1.58 C ATOM 153 OD1 ASP A 12 3.408 -0.252 -5.956 1.00 2.40 O ATOM 154 OD2 ASP A 12 2.038 1.175 -5.010 1.00 1.76 O ATOM 0 H ASP A 12 3.201 -2.661 -4.997 1.00 0.60 H new ATOM 0 HA ASP A 12 1.566 -1.280 -3.101 1.00 0.64 H new ATOM 0 HB2 ASP A 12 1.302 -1.726 -6.109 1.00 0.85 H new ATOM 0 HB3 ASP A 12 0.294 -0.633 -5.182 1.00 0.85 H new ATOM 159 N LEU A 13 0.611 -4.187 -4.052 1.00 0.47 N ATOM 160 CA LEU A 13 -0.455 -5.175 -4.038 1.00 0.44 C ATOM 161 C LEU A 13 -0.902 -5.455 -2.608 1.00 0.34 C ATOM 162 O LEU A 13 -2.091 -5.391 -2.302 1.00 0.31 O ATOM 163 CB LEU A 13 0.013 -6.472 -4.696 1.00 0.52 C ATOM 164 CG LEU A 13 -1.040 -7.218 -5.535 1.00 0.68 C ATOM 165 CD1 LEU A 13 -2.353 -7.354 -4.788 1.00 0.95 C ATOM 166 CD2 LEU A 13 -1.261 -6.519 -6.865 1.00 0.98 C ATOM 0 H LEU A 13 1.537 -4.563 -4.257 1.00 0.47 H new ATOM 0 HA LEU A 13 -1.299 -4.776 -4.601 1.00 0.44 H new ATOM 0 HB2 LEU A 13 0.865 -6.245 -5.336 1.00 0.52 H new ATOM 0 HB3 LEU A 13 0.371 -7.144 -3.916 1.00 0.52 H new ATOM 0 HG LEU A 13 -0.657 -8.221 -5.725 1.00 0.68 H new ATOM 0 HD11 LEU A 13 -3.073 -7.886 -5.411 1.00 0.95 H new ATOM 0 HD12 LEU A 13 -2.191 -7.911 -3.865 1.00 0.95 H new ATOM 0 HD13 LEU A 13 -2.741 -6.363 -4.551 1.00 0.95 H new ATOM 0 HD21 LEU A 13 -2.009 -7.063 -7.442 1.00 0.98 H new ATOM 0 HD22 LEU A 13 -1.609 -5.501 -6.688 1.00 0.98 H new ATOM 0 HD23 LEU A 13 -0.324 -6.490 -7.421 1.00 0.98 H new ATOM 178 N ARG A 14 0.054 -5.763 -1.736 1.00 0.35 N ATOM 179 CA ARG A 14 -0.263 -6.039 -0.335 1.00 0.36 C ATOM 180 C ARG A 14 -0.988 -4.860 0.301 1.00 0.33 C ATOM 181 O ARG A 14 -1.942 -5.042 1.054 1.00 0.37 O ATOM 182 CB ARG A 14 0.992 -6.372 0.480 1.00 0.46 C ATOM 183 CG ARG A 14 1.205 -7.865 0.698 1.00 0.77 C ATOM 184 CD ARG A 14 2.412 -8.398 -0.059 1.00 1.03 C ATOM 185 NE ARG A 14 2.271 -8.265 -1.507 1.00 1.93 N ATOM 186 CZ ARG A 14 2.063 -9.280 -2.342 1.00 2.94 C ATOM 187 NH1 ARG A 14 1.877 -10.511 -1.880 1.00 3.20 N ATOM 188 NH2 ARG A 14 2.028 -9.052 -3.647 1.00 4.04 N ATOM 0 H ARG A 14 1.045 -5.828 -1.969 1.00 0.35 H new ATOM 0 HA ARG A 14 -0.917 -6.911 -0.325 1.00 0.36 H new ATOM 0 HB2 ARG A 14 1.864 -5.960 -0.028 1.00 0.46 H new ATOM 0 HB3 ARG A 14 0.926 -5.878 1.450 1.00 0.46 H new ATOM 0 HG2 ARG A 14 1.334 -8.059 1.763 1.00 0.77 H new ATOM 0 HG3 ARG A 14 0.313 -8.406 0.381 1.00 0.77 H new ATOM 0 HD2 ARG A 14 3.305 -7.864 0.266 1.00 1.03 H new ATOM 0 HD3 ARG A 14 2.559 -9.448 0.193 1.00 1.03 H new ATOM 0 HE ARG A 14 2.337 -7.329 -1.906 1.00 1.93 H new ATOM 0 HH11 ARG A 14 1.893 -10.686 -0.875 1.00 3.20 H new ATOM 0 HH12 ARG A 14 1.718 -11.281 -2.530 1.00 3.20 H new ATOM 0 HH21 ARG A 14 2.160 -8.105 -4.003 1.00 4.04 H new ATOM 0 HH22 ARG A 14 1.869 -9.823 -4.295 1.00 4.04 H new ATOM 202 N CYS A 15 -0.546 -3.653 -0.016 1.00 0.34 N ATOM 203 CA CYS A 15 -1.177 -2.459 0.495 1.00 0.37 C ATOM 204 C CYS A 15 -2.555 -2.246 -0.133 1.00 0.27 C ATOM 205 O CYS A 15 -3.477 -1.770 0.532 1.00 0.28 O ATOM 206 CB CYS A 15 -0.256 -1.270 0.271 1.00 0.50 C ATOM 207 SG CYS A 15 1.191 -1.289 1.382 1.00 1.47 S ATOM 0 H CYS A 15 0.251 -3.480 -0.628 1.00 0.34 H new ATOM 0 HA CYS A 15 -1.343 -2.570 1.567 1.00 0.37 H new ATOM 0 HB2 CYS A 15 0.085 -1.268 -0.764 1.00 0.50 H new ATOM 0 HB3 CYS A 15 -0.815 -0.347 0.424 1.00 0.50 H new ATOM 212 N HIS A 16 -2.697 -2.616 -1.401 1.00 0.26 N ATOM 213 CA HIS A 16 -4.000 -2.625 -2.062 1.00 0.25 C ATOM 214 C HIS A 16 -4.950 -3.572 -1.335 1.00 0.23 C ATOM 215 O HIS A 16 -6.071 -3.199 -0.987 1.00 0.26 O ATOM 216 CB HIS A 16 -3.839 -3.045 -3.535 1.00 0.33 C ATOM 217 CG HIS A 16 -5.112 -3.470 -4.212 1.00 0.45 C ATOM 218 ND1 HIS A 16 -6.101 -2.591 -4.586 1.00 0.67 N ATOM 219 CD2 HIS A 16 -5.553 -4.700 -4.570 1.00 0.55 C ATOM 220 CE1 HIS A 16 -7.097 -3.259 -5.136 1.00 0.83 C ATOM 221 NE2 HIS A 16 -6.790 -4.540 -5.141 1.00 0.75 N ATOM 0 H HIS A 16 -1.923 -2.915 -1.995 1.00 0.26 H new ATOM 0 HA HIS A 16 -4.423 -1.621 -2.031 1.00 0.25 H new ATOM 0 HB2 HIS A 16 -3.409 -2.212 -4.091 1.00 0.33 H new ATOM 0 HB3 HIS A 16 -3.124 -3.866 -3.588 1.00 0.33 H new ATOM 0 HD2 HIS A 16 -5.028 -5.634 -4.431 1.00 0.55 H new ATOM 0 HE1 HIS A 16 -8.011 -2.828 -5.518 1.00 0.83 H new ATOM 0 HE2 HIS A 16 -7.376 -5.290 -5.509 1.00 0.75 H new ATOM 230 N ASN A 17 -4.483 -4.792 -1.107 1.00 0.26 N ATOM 231 CA ASN A 17 -5.262 -5.805 -0.413 1.00 0.34 C ATOM 232 C ASN A 17 -5.570 -5.359 1.008 1.00 0.34 C ATOM 233 O ASN A 17 -6.674 -5.569 1.508 1.00 0.42 O ATOM 234 CB ASN A 17 -4.504 -7.133 -0.407 1.00 0.43 C ATOM 235 CG ASN A 17 -4.415 -7.756 -1.787 1.00 0.50 C ATOM 236 OD1 ASN A 17 -5.287 -7.554 -2.635 1.00 0.53 O ATOM 237 ND2 ASN A 17 -3.358 -8.517 -2.022 1.00 0.58 N ATOM 0 H ASN A 17 -3.557 -5.105 -1.397 1.00 0.26 H new ATOM 0 HA ASN A 17 -6.207 -5.943 -0.939 1.00 0.34 H new ATOM 0 HB2 ASN A 17 -3.498 -6.972 -0.019 1.00 0.43 H new ATOM 0 HB3 ASN A 17 -5.000 -7.828 0.271 1.00 0.43 H new ATOM 0 HD21 ASN A 17 -3.242 -8.962 -2.933 1.00 0.58 H new ATOM 0 HD22 ASN A 17 -2.659 -8.659 -1.293 1.00 0.58 H new ATOM 244 N HIS A 18 -4.586 -4.740 1.641 1.00 0.32 N ATOM 245 CA HIS A 18 -4.752 -4.138 2.958 1.00 0.37 C ATOM 246 C HIS A 18 -5.928 -3.165 2.972 1.00 0.34 C ATOM 247 O HIS A 18 -6.937 -3.394 3.634 1.00 0.44 O ATOM 248 CB HIS A 18 -3.459 -3.401 3.351 1.00 0.42 C ATOM 249 CG HIS A 18 -3.631 -2.372 4.423 1.00 0.54 C ATOM 250 ND1 HIS A 18 -3.136 -1.088 4.335 1.00 1.06 N ATOM 251 CD2 HIS A 18 -4.262 -2.448 5.598 1.00 0.72 C ATOM 252 CE1 HIS A 18 -3.459 -0.423 5.430 1.00 1.03 C ATOM 253 NE2 HIS A 18 -4.144 -1.229 6.216 1.00 0.71 N ATOM 0 H HIS A 18 -3.647 -4.640 1.256 1.00 0.32 H new ATOM 0 HA HIS A 18 -4.959 -4.930 3.678 1.00 0.37 H new ATOM 0 HB2 HIS A 18 -2.725 -4.135 3.684 1.00 0.42 H new ATOM 0 HB3 HIS A 18 -3.048 -2.918 2.465 1.00 0.42 H new ATOM 0 HD1 HIS A 18 -2.605 -0.712 3.550 1.00 1.06 H new ATOM 0 HD2 HIS A 18 -4.774 -3.314 5.991 1.00 0.72 H new ATOM 0 HE1 HIS A 18 -3.205 0.605 5.644 1.00 1.03 H new ATOM 262 N CYS A 19 -5.766 -2.081 2.239 1.00 0.25 N ATOM 263 CA CYS A 19 -6.717 -0.981 2.245 1.00 0.25 C ATOM 264 C CYS A 19 -8.129 -1.423 1.863 1.00 0.21 C ATOM 265 O CYS A 19 -9.097 -0.977 2.470 1.00 0.28 O ATOM 266 CB CYS A 19 -6.235 0.122 1.305 1.00 0.33 C ATOM 267 SG CYS A 19 -4.612 0.829 1.754 1.00 0.56 S ATOM 0 H CYS A 19 -4.969 -1.936 1.619 1.00 0.25 H new ATOM 0 HA CYS A 19 -6.770 -0.601 3.265 1.00 0.25 H new ATOM 0 HB2 CYS A 19 -6.177 -0.278 0.293 1.00 0.33 H new ATOM 0 HB3 CYS A 19 -6.976 0.921 1.290 1.00 0.33 H new ATOM 272 N LYS A 20 -8.258 -2.313 0.882 1.00 0.29 N ATOM 273 CA LYS A 20 -9.584 -2.735 0.431 1.00 0.44 C ATOM 274 C LYS A 20 -10.254 -3.646 1.461 1.00 0.48 C ATOM 275 O LYS A 20 -11.446 -3.937 1.364 1.00 0.60 O ATOM 276 CB LYS A 20 -9.517 -3.447 -0.923 1.00 0.67 C ATOM 277 CG LYS A 20 -8.849 -4.809 -0.872 1.00 0.82 C ATOM 278 CD LYS A 20 -9.155 -5.619 -2.117 1.00 1.10 C ATOM 279 CE LYS A 20 -8.651 -7.046 -1.990 1.00 1.58 C ATOM 280 NZ LYS A 20 -9.032 -7.877 -3.160 1.00 2.10 N ATOM 0 H LYS A 20 -7.478 -2.750 0.391 1.00 0.29 H new ATOM 0 HA LYS A 20 -10.183 -1.832 0.317 1.00 0.44 H new ATOM 0 HB2 LYS A 20 -10.529 -3.564 -1.311 1.00 0.67 H new ATOM 0 HB3 LYS A 20 -8.977 -2.815 -1.628 1.00 0.67 H new ATOM 0 HG2 LYS A 20 -7.771 -4.684 -0.773 1.00 0.82 H new ATOM 0 HG3 LYS A 20 -9.190 -5.351 0.010 1.00 0.82 H new ATOM 0 HD2 LYS A 20 -10.231 -5.626 -2.292 1.00 1.10 H new ATOM 0 HD3 LYS A 20 -8.694 -5.145 -2.983 1.00 1.10 H new ATOM 0 HE2 LYS A 20 -7.566 -7.039 -1.888 1.00 1.58 H new ATOM 0 HE3 LYS A 20 -9.054 -7.493 -1.081 1.00 1.58 H new ATOM 0 HZ1 LYS A 20 -8.668 -8.843 -3.033 1.00 2.10 H new ATOM 0 HZ2 LYS A 20 -10.068 -7.905 -3.243 1.00 2.10 H new ATOM 0 HZ3 LYS A 20 -8.626 -7.466 -4.025 1.00 2.10 H new ATOM 294 N SER A 21 -9.484 -4.104 2.441 1.00 0.48 N ATOM 295 CA SER A 21 -10.026 -4.917 3.521 1.00 0.62 C ATOM 296 C SER A 21 -10.487 -4.022 4.668 1.00 0.57 C ATOM 297 O SER A 21 -10.978 -4.499 5.694 1.00 0.76 O ATOM 298 CB SER A 21 -8.980 -5.922 4.008 1.00 0.77 C ATOM 299 OG SER A 21 -8.575 -6.782 2.954 1.00 1.53 O ATOM 0 H SER A 21 -8.482 -3.926 2.509 1.00 0.48 H new ATOM 0 HA SER A 21 -10.885 -5.473 3.147 1.00 0.62 H new ATOM 0 HB2 SER A 21 -8.114 -5.390 4.402 1.00 0.77 H new ATOM 0 HB3 SER A 21 -9.391 -6.512 4.827 1.00 0.77 H new ATOM 0 HG SER A 21 -7.939 -6.312 2.374 1.00 1.53 H new ATOM 305 N ILE A 22 -10.318 -2.721 4.483 1.00 0.42 N ATOM 306 CA ILE A 22 -10.779 -1.738 5.444 1.00 0.45 C ATOM 307 C ILE A 22 -12.005 -1.029 4.890 1.00 0.38 C ATOM 308 O ILE A 22 -11.994 -0.555 3.754 1.00 0.37 O ATOM 309 CB ILE A 22 -9.692 -0.689 5.752 1.00 0.50 C ATOM 310 CG1 ILE A 22 -8.414 -1.363 6.254 1.00 0.60 C ATOM 311 CG2 ILE A 22 -10.200 0.318 6.777 1.00 0.60 C ATOM 312 CD1 ILE A 22 -7.292 -0.386 6.534 1.00 0.68 C ATOM 0 H ILE A 22 -9.859 -2.321 3.665 1.00 0.42 H new ATOM 0 HA ILE A 22 -11.021 -2.262 6.369 1.00 0.45 H new ATOM 0 HB ILE A 22 -9.458 -0.159 4.829 1.00 0.50 H new ATOM 0 HG12 ILE A 22 -8.638 -1.919 7.164 1.00 0.60 H new ATOM 0 HG13 ILE A 22 -8.079 -2.088 5.512 1.00 0.60 H new ATOM 0 HG21 ILE A 22 -9.421 1.052 6.983 1.00 0.60 H new ATOM 0 HG22 ILE A 22 -11.081 0.825 6.383 1.00 0.60 H new ATOM 0 HG23 ILE A 22 -10.462 -0.202 7.699 1.00 0.60 H new ATOM 0 HD11 ILE A 22 -6.416 -0.930 6.887 1.00 0.68 H new ATOM 0 HD12 ILE A 22 -7.042 0.152 5.620 1.00 0.68 H new ATOM 0 HD13 ILE A 22 -7.610 0.324 7.297 1.00 0.68 H new ATOM 324 N LYS A 23 -13.062 -0.971 5.682 1.00 0.45 N ATOM 325 CA LYS A 23 -14.291 -0.332 5.259 1.00 0.46 C ATOM 326 C LYS A 23 -14.048 1.148 5.014 1.00 0.50 C ATOM 327 O LYS A 23 -13.469 1.840 5.852 1.00 0.60 O ATOM 328 CB LYS A 23 -15.374 -0.514 6.315 1.00 0.59 C ATOM 329 CG LYS A 23 -16.782 -0.412 5.757 1.00 0.77 C ATOM 330 CD LYS A 23 -17.832 -0.648 6.831 1.00 0.92 C ATOM 331 CE LYS A 23 -17.718 -2.039 7.443 1.00 1.64 C ATOM 332 NZ LYS A 23 -17.934 -3.115 6.439 1.00 2.51 N ATOM 0 H LYS A 23 -13.091 -1.361 6.624 1.00 0.45 H new ATOM 0 HA LYS A 23 -14.626 -0.797 4.332 1.00 0.46 H new ATOM 0 HB2 LYS A 23 -15.249 -1.487 6.790 1.00 0.59 H new ATOM 0 HB3 LYS A 23 -15.244 0.239 7.092 1.00 0.59 H new ATOM 0 HG2 LYS A 23 -16.928 0.574 5.316 1.00 0.77 H new ATOM 0 HG3 LYS A 23 -16.910 -1.141 4.957 1.00 0.77 H new ATOM 0 HD2 LYS A 23 -17.725 0.103 7.614 1.00 0.92 H new ATOM 0 HD3 LYS A 23 -18.826 -0.521 6.401 1.00 0.92 H new ATOM 0 HE2 LYS A 23 -16.732 -2.157 7.892 1.00 1.64 H new ATOM 0 HE3 LYS A 23 -18.448 -2.142 8.246 1.00 1.64 H new ATOM 0 HZ1 LYS A 23 -17.999 -4.033 6.923 1.00 2.51 H new ATOM 0 HZ2 LYS A 23 -18.817 -2.934 5.920 1.00 2.51 H new ATOM 0 HZ3 LYS A 23 -17.137 -3.131 5.771 1.00 2.51 H new ATOM 346 N GLY A 24 -14.480 1.621 3.861 1.00 0.50 N ATOM 347 CA GLY A 24 -14.249 2.999 3.488 1.00 0.59 C ATOM 348 C GLY A 24 -13.168 3.133 2.436 1.00 0.57 C ATOM 349 O GLY A 24 -13.010 4.195 1.833 1.00 0.79 O ATOM 0 H GLY A 24 -14.991 1.072 3.170 1.00 0.50 H new ATOM 0 HA2 GLY A 24 -15.176 3.432 3.112 1.00 0.59 H new ATOM 0 HA3 GLY A 24 -13.966 3.570 4.372 1.00 0.59 H new ATOM 353 N TYR A 25 -12.419 2.060 2.210 1.00 0.44 N ATOM 354 CA TYR A 25 -11.343 2.077 1.224 1.00 0.41 C ATOM 355 C TYR A 25 -11.475 0.901 0.261 1.00 0.43 C ATOM 356 O TYR A 25 -12.015 -0.146 0.619 1.00 0.49 O ATOM 357 CB TYR A 25 -9.977 2.030 1.914 1.00 0.39 C ATOM 358 CG TYR A 25 -9.767 3.119 2.941 1.00 0.45 C ATOM 359 CD1 TYR A 25 -9.600 2.807 4.282 1.00 0.54 C ATOM 360 CD2 TYR A 25 -9.739 4.458 2.571 1.00 0.50 C ATOM 361 CE1 TYR A 25 -9.410 3.795 5.227 1.00 0.63 C ATOM 362 CE2 TYR A 25 -9.549 5.453 3.510 1.00 0.60 C ATOM 363 CZ TYR A 25 -9.386 5.116 4.837 1.00 0.66 C ATOM 364 OH TYR A 25 -9.196 6.102 5.777 1.00 0.77 O ATOM 0 H TYR A 25 -12.536 1.170 2.694 1.00 0.44 H new ATOM 0 HA TYR A 25 -11.421 3.006 0.659 1.00 0.41 H new ATOM 0 HB2 TYR A 25 -9.860 1.061 2.399 1.00 0.39 H new ATOM 0 HB3 TYR A 25 -9.197 2.104 1.157 1.00 0.39 H new ATOM 0 HD1 TYR A 25 -9.619 1.773 4.592 1.00 0.54 H new ATOM 0 HD2 TYR A 25 -9.868 4.725 1.533 1.00 0.50 H new ATOM 0 HE1 TYR A 25 -9.281 3.534 6.267 1.00 0.63 H new ATOM 0 HE2 TYR A 25 -9.528 6.489 3.206 1.00 0.60 H new ATOM 0 HH TYR A 25 -9.204 6.978 5.338 1.00 0.77 H new ATOM 374 N LYS A 26 -10.985 1.079 -0.959 1.00 0.48 N ATOM 375 CA LYS A 26 -11.048 0.033 -1.973 1.00 0.56 C ATOM 376 C LYS A 26 -9.716 -0.125 -2.706 1.00 0.50 C ATOM 377 O LYS A 26 -9.615 -0.888 -3.671 1.00 0.63 O ATOM 378 CB LYS A 26 -12.190 0.302 -2.965 1.00 0.74 C ATOM 379 CG LYS A 26 -12.274 1.732 -3.474 1.00 0.77 C ATOM 380 CD LYS A 26 -11.687 1.852 -4.866 1.00 1.50 C ATOM 381 CE LYS A 26 -11.806 3.269 -5.410 1.00 1.98 C ATOM 382 NZ LYS A 26 -13.222 3.693 -5.566 1.00 2.51 N ATOM 0 H LYS A 26 -10.538 1.941 -1.272 1.00 0.48 H new ATOM 0 HA LYS A 26 -11.252 -0.907 -1.461 1.00 0.56 H new ATOM 0 HB2 LYS A 26 -12.075 -0.366 -3.819 1.00 0.74 H new ATOM 0 HB3 LYS A 26 -13.135 0.046 -2.486 1.00 0.74 H new ATOM 0 HG2 LYS A 26 -13.315 2.056 -3.486 1.00 0.77 H new ATOM 0 HG3 LYS A 26 -11.741 2.395 -2.793 1.00 0.77 H new ATOM 0 HD2 LYS A 26 -10.638 1.558 -4.844 1.00 1.50 H new ATOM 0 HD3 LYS A 26 -12.198 1.161 -5.537 1.00 1.50 H new ATOM 0 HE2 LYS A 26 -11.294 3.958 -4.739 1.00 1.98 H new ATOM 0 HE3 LYS A 26 -11.302 3.330 -6.375 1.00 1.98 H new ATOM 0 HZ1 LYS A 26 -13.263 4.562 -6.136 1.00 2.51 H new ATOM 0 HZ2 LYS A 26 -13.759 2.941 -6.042 1.00 2.51 H new ATOM 0 HZ3 LYS A 26 -13.636 3.874 -4.629 1.00 2.51 H new ATOM 396 N GLY A 27 -8.693 0.583 -2.246 1.00 0.50 N ATOM 397 CA GLY A 27 -7.383 0.451 -2.850 1.00 0.56 C ATOM 398 C GLY A 27 -6.297 1.121 -2.037 1.00 0.36 C ATOM 399 O GLY A 27 -6.587 1.916 -1.142 1.00 0.32 O ATOM 0 H GLY A 27 -8.746 1.243 -1.470 1.00 0.50 H new ATOM 0 HA2 GLY A 27 -7.145 -0.606 -2.965 1.00 0.56 H new ATOM 0 HA3 GLY A 27 -7.403 0.884 -3.850 1.00 0.56 H new ATOM 403 N GLY A 28 -5.050 0.803 -2.357 1.00 0.38 N ATOM 404 CA GLY A 28 -3.919 1.357 -1.641 1.00 0.38 C ATOM 405 C GLY A 28 -2.636 1.215 -2.432 1.00 0.44 C ATOM 406 O GLY A 28 -2.459 0.235 -3.154 1.00 0.63 O ATOM 0 H GLY A 28 -4.800 0.162 -3.110 1.00 0.38 H new ATOM 0 HA2 GLY A 28 -4.102 2.410 -1.429 1.00 0.38 H new ATOM 0 HA3 GLY A 28 -3.813 0.853 -0.681 1.00 0.38 H new ATOM 410 N TYR A 29 -1.745 2.186 -2.298 1.00 0.39 N ATOM 411 CA TYR A 29 -0.497 2.196 -3.053 1.00 0.44 C ATOM 412 C TYR A 29 0.607 2.861 -2.240 1.00 0.39 C ATOM 413 O TYR A 29 0.323 3.640 -1.327 1.00 0.42 O ATOM 414 CB TYR A 29 -0.695 2.946 -4.376 1.00 0.54 C ATOM 415 CG TYR A 29 -1.135 4.387 -4.206 1.00 0.56 C ATOM 416 CD1 TYR A 29 -2.479 4.713 -4.084 1.00 0.77 C ATOM 417 CD2 TYR A 29 -0.207 5.418 -4.175 1.00 0.85 C ATOM 418 CE1 TYR A 29 -2.885 6.025 -3.940 1.00 0.90 C ATOM 419 CE2 TYR A 29 -0.604 6.732 -4.028 1.00 0.98 C ATOM 420 CZ TYR A 29 -1.942 7.026 -3.876 1.00 0.88 C ATOM 421 OH TYR A 29 -2.341 8.339 -3.772 1.00 1.08 O ATOM 0 H TYR A 29 -1.862 2.982 -1.671 1.00 0.39 H new ATOM 0 HA TYR A 29 -0.206 1.167 -3.264 1.00 0.44 H new ATOM 0 HB2 TYR A 29 0.239 2.926 -4.937 1.00 0.54 H new ATOM 0 HB3 TYR A 29 -1.438 2.418 -4.974 1.00 0.54 H new ATOM 0 HD1 TYR A 29 -3.220 3.927 -4.102 1.00 0.77 H new ATOM 0 HD2 TYR A 29 0.844 5.189 -4.267 1.00 0.85 H new ATOM 0 HE1 TYR A 29 -3.936 6.264 -3.878 1.00 0.90 H new ATOM 0 HE2 TYR A 29 0.129 7.525 -4.032 1.00 0.98 H new ATOM 0 HH TYR A 29 -1.552 8.919 -3.737 1.00 1.08 H new ATOM 431 N CYS A 30 1.859 2.558 -2.570 1.00 0.40 N ATOM 432 CA CYS A 30 2.992 3.168 -1.885 1.00 0.40 C ATOM 433 C CYS A 30 3.093 4.635 -2.288 1.00 0.43 C ATOM 434 O CYS A 30 3.550 4.952 -3.386 1.00 0.55 O ATOM 435 CB CYS A 30 4.301 2.452 -2.237 1.00 0.52 C ATOM 436 SG CYS A 30 4.121 0.704 -2.720 1.00 1.10 S ATOM 0 H CYS A 30 2.113 1.897 -3.304 1.00 0.40 H new ATOM 0 HA CYS A 30 2.833 3.083 -0.810 1.00 0.40 H new ATOM 0 HB2 CYS A 30 4.783 2.990 -3.053 1.00 0.52 H new ATOM 0 HB3 CYS A 30 4.970 2.508 -1.378 1.00 0.52 H new ATOM 441 N ALA A 31 2.661 5.528 -1.410 1.00 0.44 N ATOM 442 CA ALA A 31 2.602 6.943 -1.743 1.00 0.60 C ATOM 443 C ALA A 31 3.845 7.682 -1.265 1.00 0.80 C ATOM 444 O ALA A 31 4.831 7.778 -1.989 1.00 1.49 O ATOM 445 CB ALA A 31 1.343 7.577 -1.169 1.00 0.62 C ATOM 0 H ALA A 31 2.348 5.300 -0.467 1.00 0.44 H new ATOM 0 HA ALA A 31 2.567 7.027 -2.829 1.00 0.60 H new ATOM 0 HB1 ALA A 31 1.318 8.635 -1.429 1.00 0.62 H new ATOM 0 HB2 ALA A 31 0.465 7.081 -1.582 1.00 0.62 H new ATOM 0 HB3 ALA A 31 1.344 7.470 -0.084 1.00 0.62 H new ATOM 451 N LYS A 32 3.806 8.175 -0.032 1.00 0.79 N ATOM 452 CA LYS A 32 4.874 9.008 0.488 1.00 0.93 C ATOM 453 C LYS A 32 6.155 8.200 0.674 1.00 1.00 C ATOM 454 O LYS A 32 6.202 7.263 1.476 1.00 1.29 O ATOM 455 CB LYS A 32 4.460 9.662 1.813 1.00 1.00 C ATOM 456 CG LYS A 32 3.080 10.312 1.779 1.00 1.15 C ATOM 457 CD LYS A 32 2.957 11.398 0.711 1.00 1.55 C ATOM 458 CE LYS A 32 3.564 12.729 1.145 1.00 1.93 C ATOM 459 NZ LYS A 32 5.048 12.743 1.058 1.00 2.35 N ATOM 0 H LYS A 32 3.043 8.009 0.624 1.00 0.79 H new ATOM 0 HA LYS A 32 5.067 9.795 -0.241 1.00 0.93 H new ATOM 0 HB2 LYS A 32 4.476 8.907 2.599 1.00 1.00 H new ATOM 0 HB3 LYS A 32 5.199 10.417 2.081 1.00 1.00 H new ATOM 0 HG2 LYS A 32 2.328 9.545 1.597 1.00 1.15 H new ATOM 0 HG3 LYS A 32 2.864 10.745 2.756 1.00 1.15 H new ATOM 0 HD2 LYS A 32 3.449 11.061 -0.201 1.00 1.55 H new ATOM 0 HD3 LYS A 32 1.904 11.546 0.470 1.00 1.55 H new ATOM 0 HE2 LYS A 32 3.161 13.527 0.522 1.00 1.93 H new ATOM 0 HE3 LYS A 32 3.263 12.943 2.171 1.00 1.93 H new ATOM 0 HZ1 LYS A 32 5.368 13.681 0.744 1.00 2.35 H new ATOM 0 HZ2 LYS A 32 5.453 12.534 1.993 1.00 2.35 H new ATOM 0 HZ3 LYS A 32 5.363 12.023 0.376 1.00 2.35 H new ATOM 473 N GLY A 33 7.171 8.545 -0.109 1.00 1.08 N ATOM 474 CA GLY A 33 8.460 7.882 -0.019 1.00 1.17 C ATOM 475 C GLY A 33 8.436 6.476 -0.581 1.00 1.02 C ATOM 476 O GLY A 33 9.456 5.788 -0.595 1.00 1.14 O ATOM 0 H GLY A 33 7.124 9.281 -0.813 1.00 1.08 H new ATOM 0 HA2 GLY A 33 9.205 8.470 -0.555 1.00 1.17 H new ATOM 0 HA3 GLY A 33 8.773 7.846 1.024 1.00 1.17 H new ATOM 480 N GLY A 34 7.276 6.053 -1.060 1.00 0.87 N ATOM 481 CA GLY A 34 7.113 4.686 -1.504 1.00 0.80 C ATOM 482 C GLY A 34 6.935 3.735 -0.337 1.00 0.63 C ATOM 483 O GLY A 34 6.988 2.519 -0.503 1.00 0.76 O ATOM 0 H GLY A 34 6.443 6.635 -1.149 1.00 0.87 H new ATOM 0 HA2 GLY A 34 6.248 4.618 -2.164 1.00 0.80 H new ATOM 0 HA3 GLY A 34 7.983 4.387 -2.088 1.00 0.80 H new ATOM 487 N PHE A 35 6.722 4.290 0.849 1.00 0.52 N ATOM 488 CA PHE A 35 6.557 3.478 2.047 1.00 0.45 C ATOM 489 C PHE A 35 5.141 3.597 2.588 1.00 0.45 C ATOM 490 O PHE A 35 4.521 2.603 2.969 1.00 0.65 O ATOM 491 CB PHE A 35 7.543 3.906 3.136 1.00 0.53 C ATOM 492 CG PHE A 35 8.960 4.049 2.664 1.00 0.63 C ATOM 493 CD1 PHE A 35 9.577 5.289 2.679 1.00 0.75 C ATOM 494 CD2 PHE A 35 9.676 2.954 2.208 1.00 0.78 C ATOM 495 CE1 PHE A 35 10.879 5.436 2.249 1.00 0.91 C ATOM 496 CE2 PHE A 35 10.980 3.095 1.776 1.00 0.94 C ATOM 497 CZ PHE A 35 11.582 4.337 1.797 1.00 0.98 C ATOM 0 H PHE A 35 6.660 5.296 1.007 1.00 0.52 H new ATOM 0 HA PHE A 35 6.753 2.442 1.770 1.00 0.45 H new ATOM 0 HB2 PHE A 35 7.214 4.857 3.554 1.00 0.53 H new ATOM 0 HB3 PHE A 35 7.514 3.175 3.944 1.00 0.53 H new ATOM 0 HD1 PHE A 35 9.031 6.152 3.032 1.00 0.75 H new ATOM 0 HD2 PHE A 35 9.209 1.980 2.190 1.00 0.78 H new ATOM 0 HE1 PHE A 35 11.348 6.409 2.266 1.00 0.91 H new ATOM 0 HE2 PHE A 35 11.528 2.234 1.422 1.00 0.94 H new ATOM 0 HZ PHE A 35 12.602 4.449 1.460 1.00 0.98 H new ATOM 507 N VAL A 36 4.634 4.824 2.623 1.00 0.41 N ATOM 508 CA VAL A 36 3.319 5.087 3.183 1.00 0.49 C ATOM 509 C VAL A 36 2.232 4.702 2.195 1.00 0.47 C ATOM 510 O VAL A 36 1.997 5.402 1.211 1.00 0.51 O ATOM 511 CB VAL A 36 3.151 6.567 3.578 1.00 0.62 C ATOM 512 CG1 VAL A 36 1.757 6.823 4.137 1.00 0.72 C ATOM 513 CG2 VAL A 36 4.221 6.972 4.583 1.00 0.73 C ATOM 0 H VAL A 36 5.116 5.651 2.270 1.00 0.41 H new ATOM 0 HA VAL A 36 3.227 4.480 4.083 1.00 0.49 H new ATOM 0 HB VAL A 36 3.271 7.178 2.683 1.00 0.62 H new ATOM 0 HG11 VAL A 36 1.661 7.874 4.409 1.00 0.72 H new ATOM 0 HG12 VAL A 36 1.011 6.574 3.382 1.00 0.72 H new ATOM 0 HG13 VAL A 36 1.600 6.204 5.020 1.00 0.72 H new ATOM 0 HG21 VAL A 36 4.089 8.020 4.852 1.00 0.73 H new ATOM 0 HG22 VAL A 36 4.134 6.354 5.477 1.00 0.73 H new ATOM 0 HG23 VAL A 36 5.207 6.832 4.140 1.00 0.73 H new ATOM 523 N CYS A 37 1.592 3.579 2.451 1.00 0.51 N ATOM 524 CA CYS A 37 0.531 3.097 1.605 1.00 0.56 C ATOM 525 C CYS A 37 -0.751 3.867 1.858 1.00 0.48 C ATOM 526 O CYS A 37 -1.396 3.705 2.894 1.00 0.62 O ATOM 527 CB CYS A 37 0.331 1.614 1.859 1.00 0.70 C ATOM 528 SG CYS A 37 1.824 0.632 1.519 1.00 1.48 S ATOM 0 H CYS A 37 1.796 2.979 3.251 1.00 0.51 H new ATOM 0 HA CYS A 37 0.803 3.250 0.561 1.00 0.56 H new ATOM 0 HB2 CYS A 37 0.032 1.465 2.897 1.00 0.70 H new ATOM 0 HB3 CYS A 37 -0.487 1.251 1.237 1.00 0.70 H new ATOM 533 N LYS A 38 -1.105 4.718 0.912 1.00 0.40 N ATOM 534 CA LYS A 38 -2.289 5.542 1.040 1.00 0.39 C ATOM 535 C LYS A 38 -3.497 4.767 0.558 1.00 0.35 C ATOM 536 O LYS A 38 -3.493 4.200 -0.535 1.00 0.47 O ATOM 537 CB LYS A 38 -2.115 6.838 0.247 1.00 0.53 C ATOM 538 CG LYS A 38 -3.024 7.993 0.670 1.00 0.73 C ATOM 539 CD LYS A 38 -4.483 7.781 0.289 1.00 1.16 C ATOM 540 CE LYS A 38 -4.692 7.763 -1.219 1.00 1.28 C ATOM 541 NZ LYS A 38 -4.369 9.073 -1.846 1.00 1.56 N ATOM 0 H LYS A 38 -0.586 4.855 0.045 1.00 0.40 H new ATOM 0 HA LYS A 38 -2.440 5.806 2.087 1.00 0.39 H new ATOM 0 HB2 LYS A 38 -1.078 7.162 0.337 1.00 0.53 H new ATOM 0 HB3 LYS A 38 -2.293 6.626 -0.807 1.00 0.53 H new ATOM 0 HG2 LYS A 38 -2.953 8.126 1.750 1.00 0.73 H new ATOM 0 HG3 LYS A 38 -2.666 8.915 0.211 1.00 0.73 H new ATOM 0 HD2 LYS A 38 -4.833 6.840 0.713 1.00 1.16 H new ATOM 0 HD3 LYS A 38 -5.089 8.574 0.728 1.00 1.16 H new ATOM 0 HE2 LYS A 38 -4.068 6.986 -1.661 1.00 1.28 H new ATOM 0 HE3 LYS A 38 -5.728 7.503 -1.438 1.00 1.28 H new ATOM 0 HZ1 LYS A 38 -5.204 9.431 -2.352 1.00 1.56 H new ATOM 0 HZ2 LYS A 38 -4.094 9.753 -1.108 1.00 1.56 H new ATOM 0 HZ3 LYS A 38 -3.583 8.953 -2.516 1.00 1.56 H new ATOM 555 N CYS A 39 -4.515 4.760 1.382 1.00 0.28 N ATOM 556 CA CYS A 39 -5.732 4.021 1.097 1.00 0.29 C ATOM 557 C CYS A 39 -6.798 4.959 0.546 1.00 0.40 C ATOM 558 O CYS A 39 -7.009 6.052 1.075 1.00 0.59 O ATOM 559 CB CYS A 39 -6.247 3.334 2.363 1.00 0.39 C ATOM 560 SG CYS A 39 -5.040 2.224 3.167 1.00 0.54 S ATOM 0 H CYS A 39 -4.529 5.263 2.269 1.00 0.28 H new ATOM 0 HA CYS A 39 -5.508 3.259 0.350 1.00 0.29 H new ATOM 0 HB2 CYS A 39 -6.551 4.099 3.078 1.00 0.39 H new ATOM 0 HB3 CYS A 39 -7.139 2.760 2.112 1.00 0.39 H new ATOM 565 N TYR A 40 -7.461 4.541 -0.515 1.00 0.39 N ATOM 566 CA TYR A 40 -8.503 5.349 -1.122 1.00 0.55 C ATOM 567 C TYR A 40 -9.806 4.572 -1.181 1.00 0.98 C ATOM 568 O TYR A 40 -9.754 3.340 -1.358 1.00 1.72 O ATOM 569 CB TYR A 40 -8.093 5.840 -2.519 1.00 0.63 C ATOM 570 CG TYR A 40 -7.672 4.757 -3.492 1.00 0.60 C ATOM 571 CD1 TYR A 40 -6.339 4.580 -3.843 1.00 0.68 C ATOM 572 CD2 TYR A 40 -8.611 3.896 -4.037 1.00 0.75 C ATOM 573 CE1 TYR A 40 -5.957 3.576 -4.709 1.00 0.74 C ATOM 574 CE2 TYR A 40 -8.238 2.892 -4.906 1.00 0.84 C ATOM 575 CZ TYR A 40 -6.885 2.810 -5.310 1.00 0.77 C ATOM 576 OH TYR A 40 -6.539 1.729 -6.098 1.00 0.92 O ATOM 577 OXT TYR A 40 -10.878 5.201 -1.061 1.00 1.48 O ATOM 0 H TYR A 40 -7.297 3.646 -0.975 1.00 0.39 H new ATOM 0 HA TYR A 40 -8.652 6.230 -0.498 1.00 0.55 H new ATOM 0 HB2 TYR A 40 -8.929 6.389 -2.952 1.00 0.63 H new ATOM 0 HB3 TYR A 40 -7.270 6.547 -2.410 1.00 0.63 H new ATOM 0 HD1 TYR A 40 -5.589 5.239 -3.431 1.00 0.68 H new ATOM 0 HD2 TYR A 40 -9.653 4.013 -3.777 1.00 0.75 H new ATOM 0 HE1 TYR A 40 -4.909 3.405 -4.905 1.00 0.74 H new ATOM 0 HE2 TYR A 40 -8.965 2.182 -5.271 1.00 0.84 H new ATOM 0 HH TYR A 40 -7.351 1.302 -6.442 1.00 0.92 H new