USER MOD reduce.3.24.130724 H: found=0, std=0, add=281, rem=0, adj=10 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 16 HIS : no HD1:sc= -1.02 K(o=-1,f=-2!) USER MOD Set 1.2: A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN :FLIP amide:sc= 0 F(o=-0.66,f=0) USER MOD Single : A 9 GLN : amide:sc= -0.413 K(o=-0.41,f=-4.4!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -0.993 K(o=-0.99,f=-1.6!) USER MOD Single : A 18 HIS :FLIP no HD1:sc= -1.56 F(o=-2.2!,f=-1.6) USER MOD Single : A 20 LYS NZ :NH3+ 150:sc= -1.7! (180deg=-3.22!) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ -132:sc= 0.424 (180deg=-1.09) USER MOD Single : A 29 TYR OH : rot 150:sc= -0.351 USER MOD Single : A 32 LYS NZ :NH3+ 170:sc= 1.24 (180deg=1.14) USER MOD Single : A 38 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0222) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.624 -2.356 7.416 1.00 1.75 N ATOM 2 CA GLY A 1 4.168 -3.597 6.810 1.00 0.95 C ATOM 3 C GLY A 1 3.088 -4.448 6.178 1.00 1.06 C ATOM 4 O GLY A 1 2.573 -5.374 6.803 1.00 2.12 O ATOM 0 H1 GLY A 1 4.400 -1.806 7.836 1.00 1.75 H new ATOM 0 H2 GLY A 1 3.155 -1.788 6.682 1.00 1.75 H new ATOM 0 H3 GLY A 1 2.935 -2.604 8.155 1.00 1.75 H new ATOM 0 HA2 GLY A 1 4.910 -3.335 6.055 1.00 0.95 H new ATOM 0 HA3 GLY A 1 4.683 -4.177 7.576 1.00 0.95 H new ATOM 10 N PHE A 2 2.734 -4.132 4.940 1.00 0.58 N ATOM 11 CA PHE A 2 1.727 -4.892 4.212 1.00 0.59 C ATOM 12 C PHE A 2 2.261 -5.295 2.848 1.00 0.60 C ATOM 13 O PHE A 2 1.761 -4.860 1.812 1.00 0.84 O ATOM 14 CB PHE A 2 0.443 -4.076 4.058 1.00 0.66 C ATOM 15 CG PHE A 2 -0.156 -3.665 5.367 1.00 0.74 C ATOM 16 CD1 PHE A 2 -0.042 -2.362 5.818 1.00 0.78 C ATOM 17 CD2 PHE A 2 -0.829 -4.587 6.146 1.00 0.89 C ATOM 18 CE1 PHE A 2 -0.592 -1.986 7.028 1.00 0.91 C ATOM 19 CE2 PHE A 2 -1.380 -4.217 7.357 1.00 1.01 C ATOM 20 CZ PHE A 2 -1.263 -2.915 7.798 1.00 0.99 C ATOM 0 H PHE A 2 3.131 -3.351 4.417 1.00 0.58 H new ATOM 0 HA PHE A 2 1.495 -5.793 4.781 1.00 0.59 H new ATOM 0 HB2 PHE A 2 0.655 -3.185 3.467 1.00 0.66 H new ATOM 0 HB3 PHE A 2 -0.287 -4.662 3.500 1.00 0.66 H new ATOM 0 HD1 PHE A 2 0.482 -1.632 5.219 1.00 0.78 H new ATOM 0 HD2 PHE A 2 -0.925 -5.607 5.804 1.00 0.89 H new ATOM 0 HE1 PHE A 2 -0.497 -0.966 7.371 1.00 0.91 H new ATOM 0 HE2 PHE A 2 -1.902 -4.946 7.958 1.00 1.01 H new ATOM 0 HZ PHE A 2 -1.695 -2.623 8.744 1.00 0.99 H new ATOM 30 N GLY A 3 3.298 -6.114 2.862 1.00 0.67 N ATOM 31 CA GLY A 3 3.943 -6.532 1.633 1.00 0.77 C ATOM 32 C GLY A 3 5.001 -5.542 1.197 1.00 0.66 C ATOM 33 O GLY A 3 6.139 -5.913 0.907 1.00 0.89 O ATOM 0 H GLY A 3 3.710 -6.502 3.711 1.00 0.67 H new ATOM 0 HA2 GLY A 3 4.397 -7.513 1.775 1.00 0.77 H new ATOM 0 HA3 GLY A 3 3.196 -6.637 0.846 1.00 0.77 H new ATOM 37 N CYS A 4 4.617 -4.277 1.159 1.00 0.59 N ATOM 38 CA CYS A 4 5.534 -3.200 0.845 1.00 0.61 C ATOM 39 C CYS A 4 6.323 -2.849 2.099 1.00 0.69 C ATOM 40 O CYS A 4 5.770 -2.333 3.071 1.00 1.67 O ATOM 41 CB CYS A 4 4.749 -1.988 0.338 1.00 0.67 C ATOM 42 SG CYS A 4 5.700 -0.792 -0.629 1.00 1.06 S ATOM 0 H CYS A 4 3.662 -3.971 1.345 1.00 0.59 H new ATOM 0 HA CYS A 4 6.227 -3.508 0.062 1.00 0.61 H new ATOM 0 HB2 CYS A 4 3.919 -2.344 -0.272 1.00 0.67 H new ATOM 0 HB3 CYS A 4 4.316 -1.473 1.196 1.00 0.67 H new ATOM 47 N ASN A 5 7.602 -3.178 2.086 1.00 0.79 N ATOM 48 CA ASN A 5 8.459 -3.003 3.259 1.00 0.74 C ATOM 49 C ASN A 5 9.606 -2.050 2.959 1.00 0.83 C ATOM 50 O ASN A 5 10.631 -2.064 3.636 1.00 1.36 O ATOM 51 CB ASN A 5 9.033 -4.352 3.712 1.00 0.79 C ATOM 52 CG ASN A 5 7.972 -5.361 4.100 1.00 0.85 C ATOM 53 OD1 ASN A 5 6.919 -4.892 4.738 1.00 1.68 O flip ATOM 54 ND2 ASN A 5 8.116 -6.556 3.852 1.00 1.09 N flip ATOM 0 H ASN A 5 8.078 -3.571 1.274 1.00 0.79 H new ATOM 0 HA ASN A 5 7.845 -2.582 4.055 1.00 0.74 H new ATOM 0 HB2 ASN A 5 9.641 -4.767 2.908 1.00 0.79 H new ATOM 0 HB3 ASN A 5 9.696 -4.189 4.562 1.00 0.79 H new ATOM 0 HD21 ASN A 5 8.947 -6.877 3.355 1.00 1.09 H new ATOM 0 HD22 ASN A 5 7.404 -7.227 4.143 1.00 1.09 H new ATOM 61 N GLY A 6 9.428 -1.221 1.949 1.00 0.55 N ATOM 62 CA GLY A 6 10.491 -0.339 1.522 1.00 0.55 C ATOM 63 C GLY A 6 10.568 -0.250 0.014 1.00 0.44 C ATOM 64 O GLY A 6 9.776 -0.892 -0.675 1.00 0.50 O ATOM 0 H GLY A 6 8.563 -1.141 1.414 1.00 0.55 H new ATOM 0 HA2 GLY A 6 10.329 0.655 1.938 1.00 0.55 H new ATOM 0 HA3 GLY A 6 11.442 -0.698 1.915 1.00 0.55 H new ATOM 68 N PRO A 7 11.510 0.541 -0.523 1.00 0.44 N ATOM 69 CA PRO A 7 11.680 0.739 -1.968 1.00 0.51 C ATOM 70 C PRO A 7 11.699 -0.571 -2.755 1.00 0.58 C ATOM 71 O PRO A 7 10.869 -0.798 -3.636 1.00 0.72 O ATOM 72 CB PRO A 7 13.047 1.432 -2.093 1.00 0.58 C ATOM 73 CG PRO A 7 13.611 1.527 -0.710 1.00 0.61 C ATOM 74 CD PRO A 7 12.472 1.334 0.248 1.00 0.55 C ATOM 0 HA PRO A 7 10.849 1.312 -2.378 1.00 0.51 H new ATOM 0 HB2 PRO A 7 13.711 0.863 -2.743 1.00 0.58 H new ATOM 0 HB3 PRO A 7 12.940 2.422 -2.536 1.00 0.58 H new ATOM 0 HG2 PRO A 7 14.378 0.768 -0.554 1.00 0.61 H new ATOM 0 HG3 PRO A 7 14.085 2.496 -0.554 1.00 0.61 H new ATOM 0 HD2 PRO A 7 12.790 0.813 1.151 1.00 0.55 H new ATOM 0 HD3 PRO A 7 12.046 2.287 0.563 1.00 0.55 H new ATOM 82 N TRP A 8 12.646 -1.432 -2.418 1.00 0.64 N ATOM 83 CA TRP A 8 12.842 -2.696 -3.122 1.00 0.82 C ATOM 84 C TRP A 8 11.708 -3.662 -2.814 1.00 0.73 C ATOM 85 O TRP A 8 11.387 -4.548 -3.604 1.00 0.87 O ATOM 86 CB TRP A 8 14.170 -3.324 -2.696 1.00 1.03 C ATOM 87 CG TRP A 8 15.086 -2.354 -2.014 1.00 1.12 C ATOM 88 CD1 TRP A 8 15.116 -2.060 -0.681 1.00 1.06 C ATOM 89 CD2 TRP A 8 16.094 -1.546 -2.628 1.00 1.57 C ATOM 90 NE1 TRP A 8 16.078 -1.115 -0.429 1.00 1.38 N ATOM 91 CE2 TRP A 8 16.695 -0.784 -1.607 1.00 1.71 C ATOM 92 CE3 TRP A 8 16.548 -1.391 -3.939 1.00 1.99 C ATOM 93 CZ2 TRP A 8 17.723 0.117 -1.860 1.00 2.22 C ATOM 94 CZ3 TRP A 8 17.571 -0.496 -4.189 1.00 2.50 C ATOM 95 CH2 TRP A 8 18.148 0.248 -3.153 1.00 2.60 C ATOM 0 H TRP A 8 13.301 -1.278 -1.651 1.00 0.64 H new ATOM 0 HA TRP A 8 12.855 -2.496 -4.193 1.00 0.82 H new ATOM 0 HB2 TRP A 8 13.971 -4.160 -2.025 1.00 1.03 H new ATOM 0 HB3 TRP A 8 14.671 -3.732 -3.574 1.00 1.03 H new ATOM 0 HD1 TRP A 8 14.476 -2.506 0.066 1.00 1.06 H new ATOM 0 HE1 TRP A 8 16.298 -0.723 0.486 1.00 1.38 H new ATOM 0 HE3 TRP A 8 16.107 -1.961 -4.744 1.00 1.99 H new ATOM 0 HZ2 TRP A 8 18.170 0.693 -1.063 1.00 2.22 H new ATOM 0 HZ3 TRP A 8 17.931 -0.369 -5.199 1.00 2.50 H new ATOM 0 HH2 TRP A 8 18.946 0.940 -3.380 1.00 2.60 H new ATOM 106 N GLN A 9 11.103 -3.470 -1.656 1.00 0.64 N ATOM 107 CA GLN A 9 10.070 -4.362 -1.162 1.00 0.79 C ATOM 108 C GLN A 9 8.692 -3.927 -1.637 1.00 0.82 C ATOM 109 O GLN A 9 7.689 -4.556 -1.303 1.00 1.45 O ATOM 110 CB GLN A 9 10.099 -4.353 0.354 1.00 1.02 C ATOM 111 CG GLN A 9 11.445 -4.740 0.945 1.00 0.92 C ATOM 112 CD GLN A 9 11.720 -6.228 0.855 1.00 1.36 C ATOM 113 OE1 GLN A 9 11.262 -6.906 -0.065 1.00 1.86 O ATOM 114 NE2 GLN A 9 12.463 -6.748 1.813 1.00 2.02 N ATOM 0 H GLN A 9 11.314 -2.691 -1.032 1.00 0.64 H new ATOM 0 HA GLN A 9 10.264 -5.364 -1.546 1.00 0.79 H new ATOM 0 HB2 GLN A 9 9.831 -3.357 0.707 1.00 1.02 H new ATOM 0 HB3 GLN A 9 9.338 -5.039 0.727 1.00 1.02 H new ATOM 0 HG2 GLN A 9 12.234 -4.197 0.425 1.00 0.92 H new ATOM 0 HG3 GLN A 9 11.480 -4.431 1.990 1.00 0.92 H new ATOM 0 HE21 GLN A 9 12.824 -6.153 2.558 1.00 2.02 H new ATOM 0 HE22 GLN A 9 12.676 -7.745 1.808 1.00 2.02 H new ATOM 123 N GLU A 10 8.650 -2.831 -2.377 1.00 0.51 N ATOM 124 CA GLU A 10 7.395 -2.295 -2.889 1.00 0.50 C ATOM 125 C GLU A 10 6.587 -3.331 -3.653 1.00 0.52 C ATOM 126 O GLU A 10 7.082 -3.978 -4.580 1.00 0.85 O ATOM 127 CB GLU A 10 7.629 -1.075 -3.777 1.00 0.56 C ATOM 128 CG GLU A 10 7.519 0.238 -3.030 1.00 0.65 C ATOM 129 CD GLU A 10 7.430 1.430 -3.958 1.00 1.27 C ATOM 130 OE1 GLU A 10 8.486 1.902 -4.426 1.00 1.65 O ATOM 131 OE2 GLU A 10 6.310 1.905 -4.223 1.00 1.86 O ATOM 0 H GLU A 10 9.475 -2.291 -2.639 1.00 0.51 H new ATOM 0 HA GLU A 10 6.819 -1.996 -2.014 1.00 0.50 H new ATOM 0 HB2 GLU A 10 8.619 -1.147 -4.228 1.00 0.56 H new ATOM 0 HB3 GLU A 10 6.906 -1.083 -4.592 1.00 0.56 H new ATOM 0 HG2 GLU A 10 6.637 0.214 -2.389 1.00 0.65 H new ATOM 0 HG3 GLU A 10 8.384 0.354 -2.377 1.00 0.65 H new ATOM 138 N ASP A 11 5.343 -3.485 -3.239 1.00 0.55 N ATOM 139 CA ASP A 11 4.403 -4.343 -3.929 1.00 0.65 C ATOM 140 C ASP A 11 3.043 -3.669 -3.928 1.00 0.81 C ATOM 141 O ASP A 11 2.304 -3.723 -2.941 1.00 1.37 O ATOM 142 CB ASP A 11 4.318 -5.718 -3.269 1.00 0.69 C ATOM 143 CG ASP A 11 3.716 -6.753 -4.196 1.00 1.39 C ATOM 144 OD1 ASP A 11 2.469 -6.827 -4.274 1.00 2.14 O ATOM 145 OD2 ASP A 11 4.477 -7.507 -4.840 1.00 1.72 O ATOM 0 H ASP A 11 4.958 -3.019 -2.417 1.00 0.55 H new ATOM 0 HA ASP A 11 4.743 -4.497 -4.953 1.00 0.65 H new ATOM 0 HB2 ASP A 11 5.315 -6.038 -2.967 1.00 0.69 H new ATOM 0 HB3 ASP A 11 3.717 -5.649 -2.362 1.00 0.69 H new ATOM 150 N ASP A 12 2.744 -3.015 -5.041 1.00 0.69 N ATOM 151 CA ASP A 12 1.552 -2.186 -5.181 1.00 0.85 C ATOM 152 C ASP A 12 0.286 -2.944 -4.821 1.00 0.65 C ATOM 153 O ASP A 12 -0.588 -2.420 -4.127 1.00 0.75 O ATOM 154 CB ASP A 12 1.444 -1.685 -6.619 1.00 1.17 C ATOM 155 CG ASP A 12 0.275 -0.743 -6.825 1.00 1.59 C ATOM 156 OD1 ASP A 12 0.414 0.456 -6.512 1.00 2.02 O ATOM 157 OD2 ASP A 12 -0.782 -1.191 -7.320 1.00 2.01 O ATOM 0 H ASP A 12 3.325 -3.044 -5.879 1.00 0.69 H new ATOM 0 HA ASP A 12 1.651 -1.348 -4.491 1.00 0.85 H new ATOM 0 HB2 ASP A 12 2.368 -1.175 -6.892 1.00 1.17 H new ATOM 0 HB3 ASP A 12 1.340 -2.538 -7.290 1.00 1.17 H new ATOM 162 N LEU A 13 0.194 -4.179 -5.280 1.00 0.47 N ATOM 163 CA LEU A 13 -1.015 -4.955 -5.104 1.00 0.35 C ATOM 164 C LEU A 13 -1.189 -5.404 -3.660 1.00 0.27 C ATOM 165 O LEU A 13 -2.309 -5.533 -3.196 1.00 0.28 O ATOM 166 CB LEU A 13 -1.034 -6.162 -6.032 1.00 0.41 C ATOM 167 CG LEU A 13 -2.396 -6.850 -6.151 1.00 0.44 C ATOM 168 CD1 LEU A 13 -3.430 -5.902 -6.738 1.00 0.47 C ATOM 169 CD2 LEU A 13 -2.289 -8.106 -6.996 1.00 0.54 C ATOM 0 H LEU A 13 0.942 -4.663 -5.776 1.00 0.47 H new ATOM 0 HA LEU A 13 -1.851 -4.304 -5.361 1.00 0.35 H new ATOM 0 HB2 LEU A 13 -0.713 -5.846 -7.025 1.00 0.41 H new ATOM 0 HB3 LEU A 13 -0.304 -6.889 -5.677 1.00 0.41 H new ATOM 0 HG LEU A 13 -2.721 -7.134 -5.150 1.00 0.44 H new ATOM 0 HD11 LEU A 13 -4.390 -6.412 -6.813 1.00 0.47 H new ATOM 0 HD12 LEU A 13 -3.532 -5.030 -6.092 1.00 0.47 H new ATOM 0 HD13 LEU A 13 -3.110 -5.583 -7.730 1.00 0.47 H new ATOM 0 HD21 LEU A 13 -3.268 -8.580 -7.068 1.00 0.54 H new ATOM 0 HD22 LEU A 13 -1.938 -7.844 -7.994 1.00 0.54 H new ATOM 0 HD23 LEU A 13 -1.584 -8.797 -6.533 1.00 0.54 H new ATOM 181 N LYS A 14 -0.094 -5.637 -2.950 1.00 0.27 N ATOM 182 CA LYS A 14 -0.180 -6.014 -1.540 1.00 0.29 C ATOM 183 C LYS A 14 -0.786 -4.881 -0.722 1.00 0.29 C ATOM 184 O LYS A 14 -1.673 -5.110 0.106 1.00 0.31 O ATOM 185 CB LYS A 14 1.196 -6.379 -0.979 1.00 0.36 C ATOM 186 CG LYS A 14 1.714 -7.735 -1.434 1.00 0.98 C ATOM 187 CD LYS A 14 0.896 -8.879 -0.854 1.00 0.82 C ATOM 188 CE LYS A 14 1.004 -8.935 0.662 1.00 1.05 C ATOM 189 NZ LYS A 14 0.235 -10.068 1.234 1.00 1.82 N ATOM 0 H LYS A 14 0.855 -5.574 -3.318 1.00 0.27 H new ATOM 0 HA LYS A 14 -0.824 -6.891 -1.470 1.00 0.29 H new ATOM 0 HB2 LYS A 14 1.912 -5.611 -1.274 1.00 0.36 H new ATOM 0 HB3 LYS A 14 1.147 -6.368 0.110 1.00 0.36 H new ATOM 0 HG2 LYS A 14 1.689 -7.786 -2.523 1.00 0.98 H new ATOM 0 HG3 LYS A 14 2.756 -7.845 -1.133 1.00 0.98 H new ATOM 0 HD2 LYS A 14 -0.149 -8.761 -1.140 1.00 0.82 H new ATOM 0 HD3 LYS A 14 1.238 -9.823 -1.278 1.00 0.82 H new ATOM 0 HE2 LYS A 14 2.052 -9.028 0.947 1.00 1.05 H new ATOM 0 HE3 LYS A 14 0.640 -7.999 1.086 1.00 1.05 H new ATOM 0 HZ1 LYS A 14 0.336 -10.069 2.269 1.00 1.82 H new ATOM 0 HZ2 LYS A 14 -0.770 -9.967 0.984 1.00 1.82 H new ATOM 0 HZ3 LYS A 14 0.599 -10.963 0.850 1.00 1.82 H new ATOM 203 N CYS A 15 -0.319 -3.658 -0.958 1.00 0.32 N ATOM 204 CA CYS A 15 -0.890 -2.497 -0.302 1.00 0.35 C ATOM 205 C CYS A 15 -2.342 -2.341 -0.730 1.00 0.27 C ATOM 206 O CYS A 15 -3.227 -2.094 0.090 1.00 0.28 O ATOM 207 CB CYS A 15 -0.105 -1.241 -0.666 1.00 0.46 C ATOM 208 SG CYS A 15 1.633 -1.231 -0.112 1.00 1.33 S ATOM 0 H CYS A 15 0.449 -3.451 -1.596 1.00 0.32 H new ATOM 0 HA CYS A 15 -0.839 -2.637 0.778 1.00 0.35 H new ATOM 0 HB2 CYS A 15 -0.126 -1.119 -1.749 1.00 0.46 H new ATOM 0 HB3 CYS A 15 -0.612 -0.377 -0.237 1.00 0.46 H new ATOM 213 N HIS A 16 -2.566 -2.514 -2.027 1.00 0.23 N ATOM 214 CA HIS A 16 -3.897 -2.467 -2.611 1.00 0.20 C ATOM 215 C HIS A 16 -4.819 -3.473 -1.921 1.00 0.20 C ATOM 216 O HIS A 16 -5.874 -3.110 -1.407 1.00 0.22 O ATOM 217 CB HIS A 16 -3.782 -2.767 -4.113 1.00 0.25 C ATOM 218 CG HIS A 16 -5.071 -2.717 -4.869 1.00 0.28 C ATOM 219 ND1 HIS A 16 -5.530 -1.588 -5.510 1.00 0.31 N ATOM 220 CD2 HIS A 16 -5.990 -3.678 -5.100 1.00 0.33 C ATOM 221 CE1 HIS A 16 -6.683 -1.858 -6.091 1.00 0.35 C ATOM 222 NE2 HIS A 16 -6.984 -3.120 -5.862 1.00 0.37 N ATOM 0 H HIS A 16 -1.825 -2.692 -2.705 1.00 0.23 H new ATOM 0 HA HIS A 16 -4.330 -1.477 -2.471 1.00 0.20 H new ATOM 0 HB2 HIS A 16 -3.089 -2.053 -4.559 1.00 0.25 H new ATOM 0 HB3 HIS A 16 -3.343 -3.757 -4.238 1.00 0.25 H new ATOM 0 HD2 HIS A 16 -5.950 -4.699 -4.749 1.00 0.33 H new ATOM 0 HE1 HIS A 16 -7.281 -1.161 -6.660 1.00 0.35 H new ATOM 0 HE2 HIS A 16 -7.818 -3.602 -6.196 1.00 0.37 H new ATOM 231 N ASN A 17 -4.387 -4.726 -1.905 1.00 0.21 N ATOM 232 CA ASN A 17 -5.137 -5.832 -1.312 1.00 0.25 C ATOM 233 C ASN A 17 -5.446 -5.594 0.160 1.00 0.25 C ATOM 234 O ASN A 17 -6.514 -5.973 0.643 1.00 0.31 O ATOM 235 CB ASN A 17 -4.347 -7.135 -1.472 1.00 0.30 C ATOM 236 CG ASN A 17 -4.486 -7.736 -2.855 1.00 0.37 C ATOM 237 OD1 ASN A 17 -5.503 -7.555 -3.528 1.00 0.54 O ATOM 238 ND2 ASN A 17 -3.463 -8.452 -3.289 1.00 0.42 N ATOM 0 H ASN A 17 -3.494 -5.010 -2.308 1.00 0.21 H new ATOM 0 HA ASN A 17 -6.089 -5.904 -1.838 1.00 0.25 H new ATOM 0 HB2 ASN A 17 -3.294 -6.944 -1.267 1.00 0.30 H new ATOM 0 HB3 ASN A 17 -4.690 -7.857 -0.730 1.00 0.30 H new ATOM 0 HD21 ASN A 17 -3.496 -8.880 -4.214 1.00 0.42 H new ATOM 0 HD22 ASN A 17 -2.641 -8.576 -2.699 1.00 0.42 H new ATOM 245 N HIS A 18 -4.518 -4.967 0.872 1.00 0.24 N ATOM 246 CA HIS A 18 -4.724 -4.658 2.277 1.00 0.27 C ATOM 247 C HIS A 18 -5.908 -3.717 2.444 1.00 0.24 C ATOM 248 O HIS A 18 -6.763 -3.920 3.303 1.00 0.32 O ATOM 249 CB HIS A 18 -3.452 -4.042 2.881 1.00 0.31 C ATOM 250 CG HIS A 18 -3.698 -3.227 4.114 1.00 0.35 C ATOM 251 ND1 HIS A 18 -3.572 -1.899 4.324 1.00 0.42 N flip ATOM 252 CD2 HIS A 18 -4.167 -3.758 5.295 1.00 0.36 C flip ATOM 253 CE1 HIS A 18 -3.969 -1.653 5.614 1.00 0.46 C flip ATOM 254 NE2 HIS A 18 -4.325 -2.791 6.178 1.00 0.43 N flip ATOM 0 H HIS A 18 -3.618 -4.664 0.499 1.00 0.24 H new ATOM 0 HA HIS A 18 -4.943 -5.583 2.809 1.00 0.27 H new ATOM 0 HB2 HIS A 18 -2.751 -4.842 3.120 1.00 0.31 H new ATOM 0 HB3 HIS A 18 -2.974 -3.412 2.131 1.00 0.31 H new ATOM 0 HD2 HIS A 18 -4.373 -4.803 5.471 1.00 0.36 H new ATOM 0 HE1 HIS A 18 -3.987 -0.684 6.091 1.00 0.46 H new ATOM 0 HE2 HIS A 18 -4.664 -2.904 7.133 1.00 0.43 H new ATOM 263 N CYS A 19 -5.956 -2.696 1.609 1.00 0.17 N ATOM 264 CA CYS A 19 -7.004 -1.695 1.694 1.00 0.18 C ATOM 265 C CYS A 19 -8.339 -2.272 1.237 1.00 0.17 C ATOM 266 O CYS A 19 -9.395 -1.841 1.690 1.00 0.23 O ATOM 267 CB CYS A 19 -6.627 -0.475 0.856 1.00 0.21 C ATOM 268 SG CYS A 19 -4.964 0.177 1.221 1.00 0.43 S ATOM 0 H CYS A 19 -5.280 -2.537 0.862 1.00 0.17 H new ATOM 0 HA CYS A 19 -7.111 -1.386 2.734 1.00 0.18 H new ATOM 0 HB2 CYS A 19 -6.680 -0.740 -0.200 1.00 0.21 H new ATOM 0 HB3 CYS A 19 -7.362 0.312 1.025 1.00 0.21 H new ATOM 273 N LYS A 20 -8.281 -3.275 0.364 1.00 0.22 N ATOM 274 CA LYS A 20 -9.488 -3.895 -0.179 1.00 0.30 C ATOM 275 C LYS A 20 -10.357 -4.469 0.933 1.00 0.32 C ATOM 276 O LYS A 20 -11.586 -4.421 0.866 1.00 0.42 O ATOM 277 CB LYS A 20 -9.135 -5.012 -1.163 1.00 0.43 C ATOM 278 CG LYS A 20 -8.279 -4.555 -2.330 1.00 0.58 C ATOM 279 CD LYS A 20 -9.009 -3.608 -3.271 1.00 0.37 C ATOM 280 CE LYS A 20 -9.920 -4.337 -4.257 1.00 0.41 C ATOM 281 NZ LYS A 20 -11.027 -5.075 -3.594 1.00 0.98 N ATOM 0 H LYS A 20 -7.410 -3.676 0.017 1.00 0.22 H new ATOM 0 HA LYS A 20 -10.043 -3.116 -0.702 1.00 0.30 H new ATOM 0 HB2 LYS A 20 -8.609 -5.802 -0.627 1.00 0.43 H new ATOM 0 HB3 LYS A 20 -10.057 -5.447 -1.549 1.00 0.43 H new ATOM 0 HG2 LYS A 20 -7.387 -4.060 -1.946 1.00 0.58 H new ATOM 0 HG3 LYS A 20 -7.944 -5.428 -2.890 1.00 0.58 H new ATOM 0 HD2 LYS A 20 -9.603 -2.907 -2.685 1.00 0.37 H new ATOM 0 HD3 LYS A 20 -8.278 -3.020 -3.826 1.00 0.37 H new ATOM 0 HE2 LYS A 20 -10.341 -3.614 -4.956 1.00 0.41 H new ATOM 0 HE3 LYS A 20 -9.324 -5.037 -4.843 1.00 0.41 H new ATOM 0 HZ1 LYS A 20 -11.850 -5.110 -4.229 1.00 0.98 H new ATOM 0 HZ2 LYS A 20 -10.717 -6.043 -3.376 1.00 0.98 H new ATOM 0 HZ3 LYS A 20 -11.290 -4.589 -2.713 1.00 0.98 H new ATOM 295 N SER A 21 -9.712 -4.994 1.962 1.00 0.33 N ATOM 296 CA SER A 21 -10.414 -5.657 3.046 1.00 0.44 C ATOM 297 C SER A 21 -10.886 -4.657 4.103 1.00 0.40 C ATOM 298 O SER A 21 -11.572 -5.028 5.057 1.00 0.50 O ATOM 299 CB SER A 21 -9.494 -6.703 3.673 1.00 0.57 C ATOM 300 OG SER A 21 -8.948 -7.549 2.672 1.00 1.35 O ATOM 0 H SER A 21 -8.698 -4.973 2.068 1.00 0.33 H new ATOM 0 HA SER A 21 -11.302 -6.143 2.641 1.00 0.44 H new ATOM 0 HB2 SER A 21 -8.690 -6.209 4.218 1.00 0.57 H new ATOM 0 HB3 SER A 21 -10.051 -7.298 4.397 1.00 0.57 H new ATOM 0 HG SER A 21 -8.360 -8.212 3.090 1.00 1.35 H new ATOM 306 N ILE A 22 -10.528 -3.391 3.930 1.00 0.31 N ATOM 307 CA ILE A 22 -10.918 -2.359 4.877 1.00 0.32 C ATOM 308 C ILE A 22 -12.119 -1.573 4.361 1.00 0.32 C ATOM 309 O ILE A 22 -12.158 -1.183 3.192 1.00 0.36 O ATOM 310 CB ILE A 22 -9.767 -1.381 5.167 1.00 0.32 C ATOM 311 CG1 ILE A 22 -8.504 -2.128 5.591 1.00 0.36 C ATOM 312 CG2 ILE A 22 -10.170 -0.383 6.240 1.00 0.38 C ATOM 313 CD1 ILE A 22 -7.356 -1.206 5.922 1.00 0.41 C ATOM 0 H ILE A 22 -9.970 -3.057 3.144 1.00 0.31 H new ATOM 0 HA ILE A 22 -11.183 -2.869 5.803 1.00 0.32 H new ATOM 0 HB ILE A 22 -9.551 -0.839 4.246 1.00 0.32 H new ATOM 0 HG12 ILE A 22 -8.729 -2.746 6.460 1.00 0.36 H new ATOM 0 HG13 ILE A 22 -8.202 -2.803 4.790 1.00 0.36 H new ATOM 0 HG21 ILE A 22 -9.342 0.300 6.431 1.00 0.38 H new ATOM 0 HG22 ILE A 22 -11.038 0.184 5.902 1.00 0.38 H new ATOM 0 HG23 ILE A 22 -10.419 -0.916 7.157 1.00 0.38 H new ATOM 0 HD11 ILE A 22 -6.488 -1.796 6.216 1.00 0.41 H new ATOM 0 HD12 ILE A 22 -7.107 -0.606 5.047 1.00 0.41 H new ATOM 0 HD13 ILE A 22 -7.642 -0.549 6.743 1.00 0.41 H new ATOM 325 N LYS A 23 -13.054 -1.331 5.282 1.00 0.36 N ATOM 326 CA LYS A 23 -14.351 -0.663 5.032 1.00 0.40 C ATOM 327 C LYS A 23 -14.720 -0.521 3.553 1.00 0.40 C ATOM 328 O LYS A 23 -15.178 -1.479 2.924 1.00 0.46 O ATOM 329 CB LYS A 23 -14.413 0.706 5.728 1.00 0.44 C ATOM 330 CG LYS A 23 -13.091 1.454 5.753 1.00 0.47 C ATOM 331 CD LYS A 23 -13.243 2.864 6.293 1.00 0.64 C ATOM 332 CE LYS A 23 -13.704 2.871 7.742 1.00 1.04 C ATOM 333 NZ LYS A 23 -13.785 4.250 8.292 1.00 1.92 N ATOM 0 H LYS A 23 -12.933 -1.600 6.258 1.00 0.36 H new ATOM 0 HA LYS A 23 -15.097 -1.330 5.464 1.00 0.40 H new ATOM 0 HB2 LYS A 23 -15.157 1.323 5.225 1.00 0.44 H new ATOM 0 HB3 LYS A 23 -14.757 0.565 6.753 1.00 0.44 H new ATOM 0 HG2 LYS A 23 -12.377 0.906 6.367 1.00 0.47 H new ATOM 0 HG3 LYS A 23 -12.679 1.495 4.745 1.00 0.47 H new ATOM 0 HD2 LYS A 23 -12.290 3.388 6.213 1.00 0.64 H new ATOM 0 HD3 LYS A 23 -13.960 3.411 5.681 1.00 0.64 H new ATOM 0 HE2 LYS A 23 -14.681 2.393 7.814 1.00 1.04 H new ATOM 0 HE3 LYS A 23 -13.015 2.280 8.345 1.00 1.04 H new ATOM 0 HZ1 LYS A 23 -14.103 4.211 9.281 1.00 1.92 H new ATOM 0 HZ2 LYS A 23 -12.847 4.697 8.247 1.00 1.92 H new ATOM 0 HZ3 LYS A 23 -14.462 4.808 7.733 1.00 1.92 H new ATOM 347 N GLY A 24 -14.504 0.668 3.000 1.00 0.41 N ATOM 348 CA GLY A 24 -14.889 0.937 1.632 1.00 0.50 C ATOM 349 C GLY A 24 -13.734 1.428 0.789 1.00 0.39 C ATOM 350 O GLY A 24 -13.935 2.141 -0.196 1.00 0.43 O ATOM 0 H GLY A 24 -14.066 1.453 3.481 1.00 0.41 H new ATOM 0 HA2 GLY A 24 -15.298 0.029 1.188 1.00 0.50 H new ATOM 0 HA3 GLY A 24 -15.684 1.683 1.622 1.00 0.50 H new ATOM 354 N TYR A 25 -12.521 1.055 1.176 1.00 0.31 N ATOM 355 CA TYR A 25 -11.335 1.444 0.420 1.00 0.28 C ATOM 356 C TYR A 25 -11.353 0.807 -0.964 1.00 0.30 C ATOM 357 O TYR A 25 -11.796 -0.331 -1.136 1.00 0.43 O ATOM 358 CB TYR A 25 -10.058 1.032 1.157 1.00 0.30 C ATOM 359 CG TYR A 25 -9.840 1.722 2.488 1.00 0.33 C ATOM 360 CD1 TYR A 25 -10.684 2.732 2.926 1.00 0.68 C ATOM 361 CD2 TYR A 25 -8.777 1.361 3.303 1.00 0.49 C ATOM 362 CE1 TYR A 25 -10.475 3.361 4.136 1.00 0.72 C ATOM 363 CE2 TYR A 25 -8.563 1.983 4.515 1.00 0.53 C ATOM 364 CZ TYR A 25 -9.414 2.982 4.929 1.00 0.46 C ATOM 365 OH TYR A 25 -9.201 3.609 6.137 1.00 0.54 O ATOM 0 H TYR A 25 -12.332 0.488 2.002 1.00 0.31 H new ATOM 0 HA TYR A 25 -11.346 2.529 0.316 1.00 0.28 H new ATOM 0 HB2 TYR A 25 -10.082 -0.045 1.322 1.00 0.30 H new ATOM 0 HB3 TYR A 25 -9.202 1.236 0.514 1.00 0.30 H new ATOM 0 HD1 TYR A 25 -11.519 3.031 2.309 1.00 0.68 H new ATOM 0 HD2 TYR A 25 -8.105 0.579 2.982 1.00 0.49 H new ATOM 0 HE1 TYR A 25 -11.140 4.147 4.460 1.00 0.72 H new ATOM 0 HE2 TYR A 25 -7.731 1.687 5.137 1.00 0.53 H new ATOM 0 HH TYR A 25 -8.413 3.222 6.572 1.00 0.54 H new ATOM 375 N LYS A 26 -10.876 1.555 -1.947 1.00 0.24 N ATOM 376 CA LYS A 26 -10.850 1.095 -3.324 1.00 0.28 C ATOM 377 C LYS A 26 -9.542 0.390 -3.618 1.00 0.25 C ATOM 378 O LYS A 26 -9.512 -0.669 -4.247 1.00 0.29 O ATOM 379 CB LYS A 26 -11.012 2.275 -4.281 1.00 0.34 C ATOM 380 CG LYS A 26 -10.957 1.875 -5.746 1.00 0.45 C ATOM 381 CD LYS A 26 -11.457 2.989 -6.655 1.00 0.69 C ATOM 382 CE LYS A 26 -10.465 4.136 -6.761 1.00 1.03 C ATOM 383 NZ LYS A 26 -9.297 3.784 -7.611 1.00 1.74 N ATOM 0 H LYS A 26 -10.498 2.493 -1.812 1.00 0.24 H new ATOM 0 HA LYS A 26 -11.676 0.398 -3.467 1.00 0.28 H new ATOM 0 HB2 LYS A 26 -11.964 2.767 -4.082 1.00 0.34 H new ATOM 0 HB3 LYS A 26 -10.228 3.005 -4.082 1.00 0.34 H new ATOM 0 HG2 LYS A 26 -9.932 1.619 -6.015 1.00 0.45 H new ATOM 0 HG3 LYS A 26 -11.560 0.981 -5.902 1.00 0.45 H new ATOM 0 HD2 LYS A 26 -11.650 2.585 -7.649 1.00 0.69 H new ATOM 0 HD3 LYS A 26 -12.406 3.367 -6.275 1.00 0.69 H new ATOM 0 HE2 LYS A 26 -10.965 5.011 -7.176 1.00 1.03 H new ATOM 0 HE3 LYS A 26 -10.119 4.410 -5.764 1.00 1.03 H new ATOM 0 HZ1 LYS A 26 -8.419 4.048 -7.121 1.00 1.74 H new ATOM 0 HZ2 LYS A 26 -9.297 2.760 -7.794 1.00 1.74 H new ATOM 0 HZ3 LYS A 26 -9.357 4.297 -8.514 1.00 1.74 H new ATOM 397 N GLY A 27 -8.459 0.988 -3.166 1.00 0.23 N ATOM 398 CA GLY A 27 -7.161 0.424 -3.414 1.00 0.25 C ATOM 399 C GLY A 27 -6.119 0.953 -2.461 1.00 0.22 C ATOM 400 O GLY A 27 -6.440 1.696 -1.533 1.00 0.23 O ATOM 0 H GLY A 27 -8.457 1.856 -2.631 1.00 0.23 H new ATOM 0 HA2 GLY A 27 -7.215 -0.661 -3.325 1.00 0.25 H new ATOM 0 HA3 GLY A 27 -6.860 0.645 -4.438 1.00 0.25 H new ATOM 404 N GLY A 28 -4.875 0.578 -2.700 1.00 0.22 N ATOM 405 CA GLY A 28 -3.789 1.019 -1.859 1.00 0.23 C ATOM 406 C GLY A 28 -2.474 1.010 -2.601 1.00 0.26 C ATOM 407 O GLY A 28 -2.345 0.336 -3.624 1.00 0.35 O ATOM 0 H GLY A 28 -4.597 -0.030 -3.470 1.00 0.22 H new ATOM 0 HA2 GLY A 28 -3.995 2.025 -1.495 1.00 0.23 H new ATOM 0 HA3 GLY A 28 -3.719 0.372 -0.985 1.00 0.23 H new ATOM 411 N TYR A 29 -1.505 1.752 -2.094 1.00 0.30 N ATOM 412 CA TYR A 29 -0.208 1.864 -2.745 1.00 0.34 C ATOM 413 C TYR A 29 0.836 2.357 -1.756 1.00 0.31 C ATOM 414 O TYR A 29 0.499 2.963 -0.738 1.00 0.33 O ATOM 415 CB TYR A 29 -0.295 2.827 -3.936 1.00 0.39 C ATOM 416 CG TYR A 29 -0.538 4.276 -3.561 1.00 0.44 C ATOM 417 CD1 TYR A 29 0.466 5.227 -3.709 1.00 0.75 C ATOM 418 CD2 TYR A 29 -1.768 4.695 -3.070 1.00 0.42 C ATOM 419 CE1 TYR A 29 0.250 6.550 -3.381 1.00 0.89 C ATOM 420 CE2 TYR A 29 -1.989 6.016 -2.737 1.00 0.47 C ATOM 421 CZ TYR A 29 -0.978 6.940 -2.896 1.00 0.69 C ATOM 422 OH TYR A 29 -1.200 8.260 -2.574 1.00 0.83 O ATOM 0 H TYR A 29 -1.591 2.288 -1.231 1.00 0.30 H new ATOM 0 HA TYR A 29 0.086 0.879 -3.107 1.00 0.34 H new ATOM 0 HB2 TYR A 29 0.632 2.764 -4.506 1.00 0.39 H new ATOM 0 HB3 TYR A 29 -1.098 2.497 -4.595 1.00 0.39 H new ATOM 0 HD1 TYR A 29 1.431 4.925 -4.087 1.00 0.75 H new ATOM 0 HD2 TYR A 29 -2.564 3.976 -2.947 1.00 0.42 H new ATOM 0 HE1 TYR A 29 1.040 7.276 -3.504 1.00 0.89 H new ATOM 0 HE2 TYR A 29 -2.950 6.325 -2.353 1.00 0.47 H new ATOM 0 HH TYR A 29 -2.146 8.476 -2.712 1.00 0.83 H new ATOM 432 N CYS A 30 2.098 2.095 -2.050 1.00 0.32 N ATOM 433 CA CYS A 30 3.178 2.574 -1.208 1.00 0.31 C ATOM 434 C CYS A 30 3.315 4.082 -1.385 1.00 0.28 C ATOM 435 O CYS A 30 3.612 4.563 -2.481 1.00 0.37 O ATOM 436 CB CYS A 30 4.489 1.865 -1.552 1.00 0.40 C ATOM 437 SG CYS A 30 4.305 0.069 -1.833 1.00 0.58 S ATOM 0 H CYS A 30 2.398 1.556 -2.862 1.00 0.32 H new ATOM 0 HA CYS A 30 2.949 2.353 -0.166 1.00 0.31 H new ATOM 0 HB2 CYS A 30 4.914 2.321 -2.446 1.00 0.40 H new ATOM 0 HB3 CYS A 30 5.201 2.025 -0.743 1.00 0.40 H new ATOM 442 N ALA A 31 3.069 4.826 -0.318 1.00 0.28 N ATOM 443 CA ALA A 31 3.009 6.277 -0.408 1.00 0.31 C ATOM 444 C ALA A 31 4.375 6.913 -0.222 1.00 0.33 C ATOM 445 O ALA A 31 4.716 7.887 -0.888 1.00 0.42 O ATOM 446 CB ALA A 31 2.036 6.823 0.618 1.00 0.34 C ATOM 0 H ALA A 31 2.908 4.451 0.617 1.00 0.28 H new ATOM 0 HA ALA A 31 2.661 6.531 -1.409 1.00 0.31 H new ATOM 0 HB1 ALA A 31 1.999 7.910 0.542 1.00 0.34 H new ATOM 0 HB2 ALA A 31 1.044 6.412 0.433 1.00 0.34 H new ATOM 0 HB3 ALA A 31 2.365 6.540 1.618 1.00 0.34 H new ATOM 452 N LYS A 32 5.158 6.370 0.687 1.00 0.34 N ATOM 453 CA LYS A 32 6.455 6.946 0.992 1.00 0.41 C ATOM 454 C LYS A 32 7.558 5.905 0.957 1.00 0.48 C ATOM 455 O LYS A 32 8.066 5.496 2.001 1.00 0.64 O ATOM 456 CB LYS A 32 6.420 7.631 2.359 1.00 0.59 C ATOM 457 CG LYS A 32 5.595 8.912 2.392 1.00 0.92 C ATOM 458 CD LYS A 32 6.449 10.152 2.132 1.00 1.32 C ATOM 459 CE LYS A 32 7.084 10.150 0.747 1.00 2.16 C ATOM 460 NZ LYS A 32 6.074 10.233 -0.341 1.00 2.82 N ATOM 0 H LYS A 32 4.923 5.536 1.225 1.00 0.34 H new ATOM 0 HA LYS A 32 6.676 7.686 0.223 1.00 0.41 H new ATOM 0 HB2 LYS A 32 6.017 6.933 3.093 1.00 0.59 H new ATOM 0 HB3 LYS A 32 7.441 7.861 2.665 1.00 0.59 H new ATOM 0 HG2 LYS A 32 4.805 8.853 1.644 1.00 0.92 H new ATOM 0 HG3 LYS A 32 5.108 9.004 3.363 1.00 0.92 H new ATOM 0 HD2 LYS A 32 5.831 11.043 2.242 1.00 1.32 H new ATOM 0 HD3 LYS A 32 7.233 10.212 2.887 1.00 1.32 H new ATOM 0 HE2 LYS A 32 7.772 10.991 0.665 1.00 2.16 H new ATOM 0 HE3 LYS A 32 7.674 9.242 0.622 1.00 2.16 H new ATOM 0 HZ1 LYS A 32 6.554 10.399 -1.249 1.00 2.82 H new ATOM 0 HZ2 LYS A 32 5.541 9.341 -0.389 1.00 2.82 H new ATOM 0 HZ3 LYS A 32 5.419 11.017 -0.148 1.00 2.82 H new ATOM 474 N GLY A 33 7.893 5.451 -0.243 1.00 0.61 N ATOM 475 CA GLY A 33 9.053 4.600 -0.415 1.00 0.86 C ATOM 476 C GLY A 33 8.858 3.233 0.191 1.00 0.91 C ATOM 477 O GLY A 33 9.764 2.683 0.806 1.00 1.69 O ATOM 0 H GLY A 33 7.382 5.657 -1.101 1.00 0.61 H new ATOM 0 HA2 GLY A 33 9.269 4.496 -1.478 1.00 0.86 H new ATOM 0 HA3 GLY A 33 9.921 5.076 0.041 1.00 0.86 H new ATOM 481 N GLY A 34 7.659 2.696 0.042 1.00 0.50 N ATOM 482 CA GLY A 34 7.371 1.369 0.548 1.00 0.52 C ATOM 483 C GLY A 34 7.203 1.309 2.050 1.00 0.55 C ATOM 484 O GLY A 34 6.868 0.263 2.597 1.00 0.89 O ATOM 0 H GLY A 34 6.876 3.156 -0.422 1.00 0.50 H new ATOM 0 HA2 GLY A 34 6.461 1.000 0.075 1.00 0.52 H new ATOM 0 HA3 GLY A 34 8.177 0.696 0.255 1.00 0.52 H new ATOM 488 N PHE A 35 7.424 2.423 2.721 1.00 0.52 N ATOM 489 CA PHE A 35 7.355 2.453 4.171 1.00 0.61 C ATOM 490 C PHE A 35 5.915 2.547 4.664 1.00 0.63 C ATOM 491 O PHE A 35 5.645 2.346 5.848 1.00 1.09 O ATOM 492 CB PHE A 35 8.179 3.620 4.710 1.00 0.65 C ATOM 493 CG PHE A 35 9.660 3.421 4.535 1.00 0.72 C ATOM 494 CD1 PHE A 35 10.358 4.103 3.551 1.00 0.72 C ATOM 495 CD2 PHE A 35 10.349 2.538 5.347 1.00 0.93 C ATOM 496 CE1 PHE A 35 11.714 3.907 3.380 1.00 0.83 C ATOM 497 CE2 PHE A 35 11.706 2.340 5.183 1.00 1.03 C ATOM 498 CZ PHE A 35 12.389 3.025 4.198 1.00 0.93 C ATOM 0 H PHE A 35 7.652 3.318 2.288 1.00 0.52 H new ATOM 0 HA PHE A 35 7.770 1.517 4.546 1.00 0.61 H new ATOM 0 HB2 PHE A 35 7.878 4.536 4.202 1.00 0.65 H new ATOM 0 HB3 PHE A 35 7.958 3.756 5.769 1.00 0.65 H new ATOM 0 HD1 PHE A 35 9.835 4.797 2.910 1.00 0.72 H new ATOM 0 HD2 PHE A 35 9.820 1.997 6.118 1.00 0.93 H new ATOM 0 HE1 PHE A 35 12.245 4.443 2.607 1.00 0.83 H new ATOM 0 HE2 PHE A 35 12.233 1.650 5.825 1.00 1.03 H new ATOM 0 HZ PHE A 35 13.450 2.871 4.068 1.00 0.93 H new ATOM 508 N VAL A 36 4.995 2.846 3.758 1.00 0.40 N ATOM 509 CA VAL A 36 3.587 2.973 4.115 1.00 0.41 C ATOM 510 C VAL A 36 2.675 2.641 2.937 1.00 0.40 C ATOM 511 O VAL A 36 2.883 3.118 1.821 1.00 0.52 O ATOM 512 CB VAL A 36 3.275 4.394 4.643 1.00 0.44 C ATOM 513 CG1 VAL A 36 3.944 5.449 3.781 1.00 0.71 C ATOM 514 CG2 VAL A 36 1.774 4.641 4.731 1.00 0.79 C ATOM 0 H VAL A 36 5.197 3.005 2.771 1.00 0.40 H new ATOM 0 HA VAL A 36 3.391 2.252 4.909 1.00 0.41 H new ATOM 0 HB VAL A 36 3.681 4.466 5.652 1.00 0.44 H new ATOM 0 HG11 VAL A 36 3.710 6.440 4.171 1.00 0.71 H new ATOM 0 HG12 VAL A 36 5.024 5.299 3.794 1.00 0.71 H new ATOM 0 HG13 VAL A 36 3.579 5.367 2.757 1.00 0.71 H new ATOM 0 HG21 VAL A 36 1.592 5.648 5.105 1.00 0.79 H new ATOM 0 HG22 VAL A 36 1.329 4.536 3.741 1.00 0.79 H new ATOM 0 HG23 VAL A 36 1.325 3.915 5.409 1.00 0.79 H new ATOM 524 N CYS A 37 1.675 1.810 3.202 1.00 0.37 N ATOM 525 CA CYS A 37 0.655 1.475 2.223 1.00 0.39 C ATOM 526 C CYS A 37 -0.573 2.350 2.438 1.00 0.36 C ATOM 527 O CYS A 37 -1.447 2.027 3.246 1.00 0.44 O ATOM 528 CB CYS A 37 0.253 0.001 2.339 1.00 0.49 C ATOM 529 SG CYS A 37 1.565 -1.197 1.923 1.00 1.27 S ATOM 0 H CYS A 37 1.550 1.350 4.104 1.00 0.37 H new ATOM 0 HA CYS A 37 1.064 1.650 1.228 1.00 0.39 H new ATOM 0 HB2 CYS A 37 -0.080 -0.189 3.359 1.00 0.49 H new ATOM 0 HB3 CYS A 37 -0.601 -0.179 1.686 1.00 0.49 H new ATOM 534 N LYS A 38 -0.619 3.471 1.741 1.00 0.32 N ATOM 535 CA LYS A 38 -1.765 4.363 1.809 1.00 0.34 C ATOM 536 C LYS A 38 -2.941 3.749 1.055 1.00 0.31 C ATOM 537 O LYS A 38 -2.751 2.884 0.203 1.00 0.40 O ATOM 538 CB LYS A 38 -1.423 5.729 1.210 1.00 0.41 C ATOM 539 CG LYS A 38 -2.540 6.753 1.352 1.00 0.61 C ATOM 540 CD LYS A 38 -2.413 7.859 0.327 1.00 0.83 C ATOM 541 CE LYS A 38 -3.628 8.777 0.331 1.00 0.71 C ATOM 542 NZ LYS A 38 -3.792 9.487 1.626 1.00 1.49 N ATOM 0 H LYS A 38 0.126 3.787 1.119 1.00 0.32 H new ATOM 0 HA LYS A 38 -2.036 4.501 2.856 1.00 0.34 H new ATOM 0 HB2 LYS A 38 -0.525 6.114 1.693 1.00 0.41 H new ATOM 0 HB3 LYS A 38 -1.188 5.604 0.153 1.00 0.41 H new ATOM 0 HG2 LYS A 38 -3.505 6.259 1.238 1.00 0.61 H new ATOM 0 HG3 LYS A 38 -2.518 7.180 2.354 1.00 0.61 H new ATOM 0 HD2 LYS A 38 -1.516 8.443 0.532 1.00 0.83 H new ATOM 0 HD3 LYS A 38 -2.290 7.423 -0.664 1.00 0.83 H new ATOM 0 HE2 LYS A 38 -3.532 9.508 -0.472 1.00 0.71 H new ATOM 0 HE3 LYS A 38 -4.524 8.192 0.124 1.00 0.71 H new ATOM 0 HZ1 LYS A 38 -4.601 10.138 1.565 1.00 1.49 H new ATOM 0 HZ2 LYS A 38 -3.961 8.794 2.383 1.00 1.49 H new ATOM 0 HZ3 LYS A 38 -2.929 10.027 1.838 1.00 1.49 H new ATOM 556 N CYS A 39 -4.141 4.211 1.359 1.00 0.27 N ATOM 557 CA CYS A 39 -5.345 3.685 0.737 1.00 0.23 C ATOM 558 C CYS A 39 -6.170 4.827 0.165 1.00 0.29 C ATOM 559 O CYS A 39 -6.018 5.978 0.583 1.00 0.36 O ATOM 560 CB CYS A 39 -6.180 2.910 1.758 1.00 0.21 C ATOM 561 SG CYS A 39 -5.273 1.595 2.638 1.00 0.32 S ATOM 0 H CYS A 39 -4.309 4.954 2.037 1.00 0.27 H new ATOM 0 HA CYS A 39 -5.054 3.008 -0.066 1.00 0.23 H new ATOM 0 HB2 CYS A 39 -6.578 3.612 2.491 1.00 0.21 H new ATOM 0 HB3 CYS A 39 -7.034 2.465 1.247 1.00 0.21 H new ATOM 566 N TYR A 40 -7.038 4.521 -0.785 1.00 0.30 N ATOM 567 CA TYR A 40 -7.878 5.524 -1.397 1.00 0.39 C ATOM 568 C TYR A 40 -9.247 4.931 -1.698 1.00 0.44 C ATOM 569 O TYR A 40 -10.260 5.640 -1.523 1.00 1.15 O ATOM 570 CB TYR A 40 -7.215 6.076 -2.666 1.00 0.46 C ATOM 571 CG TYR A 40 -6.688 5.009 -3.608 1.00 0.44 C ATOM 572 CD1 TYR A 40 -5.341 4.669 -3.623 1.00 0.49 C ATOM 573 CD2 TYR A 40 -7.539 4.341 -4.476 1.00 0.46 C ATOM 574 CE1 TYR A 40 -4.860 3.694 -4.476 1.00 0.52 C ATOM 575 CE2 TYR A 40 -7.066 3.366 -5.330 1.00 0.49 C ATOM 576 CZ TYR A 40 -5.729 3.046 -5.327 1.00 0.51 C ATOM 577 OH TYR A 40 -5.260 2.067 -6.174 1.00 0.58 O ATOM 578 OXT TYR A 40 -9.304 3.740 -2.061 1.00 1.15 O ATOM 0 H TYR A 40 -7.176 3.578 -1.148 1.00 0.30 H new ATOM 0 HA TYR A 40 -8.009 6.357 -0.706 1.00 0.39 H new ATOM 0 HB2 TYR A 40 -7.938 6.692 -3.201 1.00 0.46 H new ATOM 0 HB3 TYR A 40 -6.391 6.729 -2.377 1.00 0.46 H new ATOM 0 HD1 TYR A 40 -4.658 5.175 -2.957 1.00 0.49 H new ATOM 0 HD2 TYR A 40 -8.590 4.588 -4.484 1.00 0.46 H new ATOM 0 HE1 TYR A 40 -3.810 3.441 -4.476 1.00 0.52 H new ATOM 0 HE2 TYR A 40 -7.744 2.856 -5.999 1.00 0.49 H new ATOM 0 HH TYR A 40 -6.003 1.711 -6.705 1.00 0.58 H new TER 588 TYR A 40