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 29 TYR OH : rot 120:sc= 0.078 USER MOD Set 1.2: A 38 LYS NZ :NH3+ 162:sc= 0.117 (180deg=0) USER MOD Set 2.1: A 16 HIS : no HD1:sc= 0.519 K(o=1.2,f=-1.6) USER MOD Set 2.2: A 40 TYR OH : rot 86:sc= 0.673 USER MOD Set 3.1: A 1 GLY N :NH3+ -136:sc= 0.0418 (180deg=0) USER MOD Set 3.2: A 5 ASN : amide:sc= -2.68! C(o=-2.6!,f=-5.5!) USER MOD Single : A 9 GLN : amide:sc= -0.528 X(o=-0.53,f=-1) USER MOD Single : A 14 LYS NZ :NH3+ -159:sc= 1.04 (180deg=0.566) USER MOD Single : A 17 ASN : amide:sc= -0.642 X(o=-0.64,f=-1.1) USER MOD Single : A 18 HIS : no HD1:sc= -2.04! C(o=-2!,f=-2.2!) USER MOD Single : A 20 LYS NZ :NH3+ 162:sc= -1.11 (180deg=-1.92!) USER MOD Single : A 21 SER OG : rot -33:sc= 0.243 USER MOD Single : A 23 LYS NZ :NH3+ 172:sc=-0.00454 (180deg=-0.0652) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0737) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.325 -2.268 6.579 1.00 1.75 N ATOM 2 CA GLY A 1 3.919 -3.659 6.278 1.00 0.95 C ATOM 3 C GLY A 1 2.949 -3.733 5.123 1.00 1.06 C ATOM 4 O GLY A 1 2.978 -2.885 4.230 1.00 2.12 O ATOM 0 H1 GLY A 1 5.352 -2.233 6.739 1.00 1.75 H new ATOM 0 H2 GLY A 1 4.079 -1.653 5.777 1.00 1.75 H new ATOM 0 H3 GLY A 1 3.830 -1.939 7.432 1.00 1.75 H new ATOM 0 HA2 GLY A 1 4.804 -4.252 6.046 1.00 0.95 H new ATOM 0 HA3 GLY A 1 3.462 -4.102 7.163 1.00 0.95 H new ATOM 10 N PHE A 2 2.105 -4.761 5.141 1.00 0.58 N ATOM 11 CA PHE A 2 1.039 -4.935 4.155 1.00 0.59 C ATOM 12 C PHE A 2 1.598 -5.116 2.745 1.00 0.60 C ATOM 13 O PHE A 2 1.043 -4.614 1.769 1.00 0.84 O ATOM 14 CB PHE A 2 0.064 -3.756 4.198 1.00 0.66 C ATOM 15 CG PHE A 2 -0.447 -3.461 5.577 1.00 0.74 C ATOM 16 CD1 PHE A 2 -0.295 -2.202 6.132 1.00 0.78 C ATOM 17 CD2 PHE A 2 -1.077 -4.445 6.316 1.00 0.89 C ATOM 18 CE1 PHE A 2 -0.763 -1.930 7.400 1.00 0.91 C ATOM 19 CE2 PHE A 2 -1.548 -4.180 7.585 1.00 1.01 C ATOM 20 CZ PHE A 2 -1.393 -2.921 8.129 1.00 0.99 C ATOM 0 H PHE A 2 2.140 -5.501 5.842 1.00 0.58 H new ATOM 0 HA PHE A 2 0.499 -5.845 4.416 1.00 0.59 H new ATOM 0 HB2 PHE A 2 0.559 -2.869 3.804 1.00 0.66 H new ATOM 0 HB3 PHE A 2 -0.781 -3.967 3.542 1.00 0.66 H new ATOM 0 HD1 PHE A 2 0.196 -1.424 5.566 1.00 0.78 H new ATOM 0 HD2 PHE A 2 -1.202 -5.432 5.895 1.00 0.89 H new ATOM 0 HE1 PHE A 2 -0.638 -0.944 7.823 1.00 0.91 H new ATOM 0 HE2 PHE A 2 -2.038 -4.957 8.153 1.00 1.01 H new ATOM 0 HZ PHE A 2 -1.763 -2.711 9.122 1.00 0.99 H new ATOM 30 N GLY A 3 2.703 -5.837 2.658 1.00 0.67 N ATOM 31 CA GLY A 3 3.274 -6.178 1.371 1.00 0.77 C ATOM 32 C GLY A 3 3.997 -5.026 0.710 1.00 0.66 C ATOM 33 O GLY A 3 3.927 -4.858 -0.509 1.00 0.89 O ATOM 0 H GLY A 3 3.219 -6.195 3.461 1.00 0.67 H new ATOM 0 HA2 GLY A 3 3.969 -7.008 1.499 1.00 0.77 H new ATOM 0 HA3 GLY A 3 2.480 -6.526 0.710 1.00 0.77 H new ATOM 37 N CYS A 4 4.691 -4.224 1.498 1.00 0.59 N ATOM 38 CA CYS A 4 5.509 -3.166 0.937 1.00 0.61 C ATOM 39 C CYS A 4 6.841 -3.081 1.679 1.00 0.69 C ATOM 40 O CYS A 4 7.870 -3.455 1.134 1.00 1.67 O ATOM 41 CB CYS A 4 4.768 -1.828 0.962 1.00 0.67 C ATOM 42 SG CYS A 4 5.463 -0.591 -0.169 1.00 1.06 S ATOM 0 H CYS A 4 4.705 -4.284 2.516 1.00 0.59 H new ATOM 0 HA CYS A 4 5.716 -3.402 -0.107 1.00 0.61 H new ATOM 0 HB2 CYS A 4 3.722 -1.997 0.705 1.00 0.67 H new ATOM 0 HB3 CYS A 4 4.786 -1.431 1.977 1.00 0.67 H new ATOM 47 N ASN A 5 6.811 -2.618 2.931 1.00 0.79 N ATOM 48 CA ASN A 5 7.991 -2.613 3.796 1.00 0.74 C ATOM 49 C ASN A 5 9.213 -1.976 3.143 1.00 0.83 C ATOM 50 O ASN A 5 10.324 -2.504 3.230 1.00 1.36 O ATOM 51 CB ASN A 5 8.315 -4.044 4.193 1.00 0.79 C ATOM 52 CG ASN A 5 7.268 -4.642 5.101 1.00 0.85 C ATOM 53 OD1 ASN A 5 6.791 -3.995 6.030 1.00 1.68 O ATOM 54 ND2 ASN A 5 6.864 -5.863 4.803 1.00 1.09 N ATOM 0 H ASN A 5 5.973 -2.238 3.371 1.00 0.79 H new ATOM 0 HA ASN A 5 7.752 -2.006 4.669 1.00 0.74 H new ATOM 0 HB2 ASN A 5 8.405 -4.655 3.295 1.00 0.79 H new ATOM 0 HB3 ASN A 5 9.283 -4.069 4.694 1.00 0.79 H new ATOM 0 HD21 ASN A 5 6.128 -6.305 5.353 1.00 1.09 H new ATOM 0 HD22 ASN A 5 7.288 -6.364 4.022 1.00 1.09 H new ATOM 61 N GLY A 6 9.014 -0.844 2.503 1.00 0.55 N ATOM 62 CA GLY A 6 10.114 -0.160 1.869 1.00 0.55 C ATOM 63 C GLY A 6 10.283 -0.565 0.420 1.00 0.44 C ATOM 64 O GLY A 6 9.790 -1.613 0.004 1.00 0.50 O ATOM 0 H GLY A 6 8.109 -0.383 2.410 1.00 0.55 H new ATOM 0 HA2 GLY A 6 9.952 0.916 1.927 1.00 0.55 H new ATOM 0 HA3 GLY A 6 11.034 -0.373 2.413 1.00 0.55 H new ATOM 68 N PRO A 7 10.981 0.264 -0.369 1.00 0.44 N ATOM 69 CA PRO A 7 11.237 0.024 -1.797 1.00 0.51 C ATOM 70 C PRO A 7 11.696 -1.402 -2.110 1.00 0.58 C ATOM 71 O PRO A 7 11.382 -1.951 -3.165 1.00 0.72 O ATOM 72 CB PRO A 7 12.374 1.000 -2.133 1.00 0.58 C ATOM 73 CG PRO A 7 12.718 1.720 -0.866 1.00 0.61 C ATOM 74 CD PRO A 7 11.564 1.535 0.070 1.00 0.55 C ATOM 0 HA PRO A 7 10.323 0.164 -2.375 1.00 0.51 H new ATOM 0 HB2 PRO A 7 13.241 0.464 -2.520 1.00 0.58 H new ATOM 0 HB3 PRO A 7 12.063 1.704 -2.905 1.00 0.58 H new ATOM 0 HG2 PRO A 7 13.634 1.320 -0.432 1.00 0.61 H new ATOM 0 HG3 PRO A 7 12.892 2.779 -1.059 1.00 0.61 H new ATOM 0 HD2 PRO A 7 11.891 1.491 1.109 1.00 0.55 H new ATOM 0 HD3 PRO A 7 10.849 2.354 -0.005 1.00 0.55 H new ATOM 82 N TRP A 8 12.430 -1.989 -1.178 1.00 0.64 N ATOM 83 CA TRP A 8 13.058 -3.286 -1.371 1.00 0.82 C ATOM 84 C TRP A 8 12.023 -4.396 -1.537 1.00 0.73 C ATOM 85 O TRP A 8 12.211 -5.318 -2.332 1.00 0.87 O ATOM 86 CB TRP A 8 13.950 -3.601 -0.171 1.00 1.03 C ATOM 87 CG TRP A 8 14.696 -2.411 0.352 1.00 1.12 C ATOM 88 CD1 TRP A 8 14.204 -1.448 1.183 1.00 1.06 C ATOM 89 CD2 TRP A 8 16.059 -2.059 0.091 1.00 1.57 C ATOM 90 NE1 TRP A 8 15.173 -0.514 1.452 1.00 1.38 N ATOM 91 CE2 TRP A 8 16.324 -0.869 0.797 1.00 1.71 C ATOM 92 CE3 TRP A 8 17.082 -2.632 -0.669 1.00 1.99 C ATOM 93 CZ2 TRP A 8 17.568 -0.245 0.764 1.00 2.22 C ATOM 94 CZ3 TRP A 8 18.316 -2.011 -0.701 1.00 2.50 C ATOM 95 CH2 TRP A 8 18.550 -0.829 0.013 1.00 2.60 C ATOM 0 H TRP A 8 12.608 -1.577 -0.262 1.00 0.64 H new ATOM 0 HA TRP A 8 13.652 -3.240 -2.284 1.00 0.82 H new ATOM 0 HB2 TRP A 8 13.336 -4.014 0.629 1.00 1.03 H new ATOM 0 HB3 TRP A 8 14.666 -4.372 -0.454 1.00 1.03 H new ATOM 0 HD1 TRP A 8 13.197 -1.424 1.573 1.00 1.06 H new ATOM 0 HE1 TRP A 8 15.056 0.309 2.043 1.00 1.38 H new ATOM 0 HE3 TRP A 8 16.911 -3.544 -1.222 1.00 1.99 H new ATOM 0 HZ2 TRP A 8 17.751 0.668 1.312 1.00 2.22 H new ATOM 0 HZ3 TRP A 8 19.113 -2.444 -1.286 1.00 2.50 H new ATOM 0 HH2 TRP A 8 19.526 -0.369 -0.031 1.00 2.60 H new ATOM 106 N GLN A 9 10.930 -4.310 -0.787 1.00 0.64 N ATOM 107 CA GLN A 9 9.922 -5.366 -0.794 1.00 0.79 C ATOM 108 C GLN A 9 8.620 -4.880 -1.422 1.00 0.82 C ATOM 109 O GLN A 9 7.693 -5.660 -1.620 1.00 1.45 O ATOM 110 CB GLN A 9 9.640 -5.863 0.621 1.00 1.02 C ATOM 111 CG GLN A 9 10.524 -5.260 1.705 1.00 0.92 C ATOM 112 CD GLN A 9 10.580 -6.127 2.948 1.00 1.36 C ATOM 113 OE1 GLN A 9 9.630 -6.845 3.266 1.00 1.86 O ATOM 114 NE2 GLN A 9 11.689 -6.064 3.664 1.00 2.02 N ATOM 0 H GLN A 9 10.719 -3.526 -0.170 1.00 0.64 H new ATOM 0 HA GLN A 9 10.321 -6.187 -1.390 1.00 0.79 H new ATOM 0 HB2 GLN A 9 8.599 -5.651 0.863 1.00 1.02 H new ATOM 0 HB3 GLN A 9 9.757 -6.947 0.639 1.00 1.02 H new ATOM 0 HG2 GLN A 9 11.532 -5.123 1.314 1.00 0.92 H new ATOM 0 HG3 GLN A 9 10.148 -4.272 1.970 1.00 0.92 H new ATOM 0 HE21 GLN A 9 12.454 -5.457 3.368 1.00 2.02 H new ATOM 0 HE22 GLN A 9 11.780 -6.622 4.513 1.00 2.02 H new ATOM 123 N GLU A 10 8.567 -3.579 -1.667 1.00 0.51 N ATOM 124 CA GLU A 10 7.443 -2.901 -2.315 1.00 0.50 C ATOM 125 C GLU A 10 6.806 -3.753 -3.423 1.00 0.52 C ATOM 126 O GLU A 10 7.356 -3.875 -4.522 1.00 0.85 O ATOM 127 CB GLU A 10 7.962 -1.573 -2.875 1.00 0.56 C ATOM 128 CG GLU A 10 6.888 -0.534 -3.121 1.00 0.65 C ATOM 129 CD GLU A 10 6.425 -0.493 -4.559 1.00 1.27 C ATOM 130 OE1 GLU A 10 7.157 0.061 -5.408 1.00 1.65 O ATOM 131 OE2 GLU A 10 5.331 -1.003 -4.850 1.00 1.86 O ATOM 0 H GLU A 10 9.324 -2.944 -1.415 1.00 0.51 H new ATOM 0 HA GLU A 10 6.655 -2.729 -1.581 1.00 0.50 H new ATOM 0 HB2 GLU A 10 8.695 -1.162 -2.181 1.00 0.56 H new ATOM 0 HB3 GLU A 10 8.484 -1.767 -3.812 1.00 0.56 H new ATOM 0 HG2 GLU A 10 6.034 -0.742 -2.476 1.00 0.65 H new ATOM 0 HG3 GLU A 10 7.269 0.448 -2.839 1.00 0.65 H new ATOM 138 N ASP A 11 5.652 -4.352 -3.112 1.00 0.55 N ATOM 139 CA ASP A 11 4.938 -5.215 -4.052 1.00 0.65 C ATOM 140 C ASP A 11 3.854 -4.444 -4.797 1.00 0.81 C ATOM 141 O ASP A 11 3.299 -4.944 -5.778 1.00 1.37 O ATOM 142 CB ASP A 11 4.273 -6.389 -3.326 1.00 0.69 C ATOM 143 CG ASP A 11 5.239 -7.434 -2.803 1.00 1.39 C ATOM 144 OD1 ASP A 11 5.031 -7.921 -1.667 1.00 2.14 O ATOM 145 OD2 ASP A 11 6.190 -7.795 -3.526 1.00 1.72 O ATOM 0 H ASP A 11 5.191 -4.252 -2.208 1.00 0.55 H new ATOM 0 HA ASP A 11 5.679 -5.587 -4.760 1.00 0.65 H new ATOM 0 HB2 ASP A 11 3.691 -6.000 -2.490 1.00 0.69 H new ATOM 0 HB3 ASP A 11 3.571 -6.870 -4.007 1.00 0.69 H new ATOM 150 N ASP A 12 3.564 -3.233 -4.322 1.00 0.69 N ATOM 151 CA ASP A 12 2.515 -2.375 -4.877 1.00 0.85 C ATOM 152 C ASP A 12 1.118 -2.954 -4.671 1.00 0.65 C ATOM 153 O ASP A 12 0.365 -2.491 -3.811 1.00 0.75 O ATOM 154 CB ASP A 12 2.769 -2.141 -6.357 1.00 1.17 C ATOM 155 CG ASP A 12 1.819 -1.135 -6.973 1.00 1.59 C ATOM 156 OD1 ASP A 12 2.138 0.074 -6.966 1.00 2.02 O ATOM 157 OD2 ASP A 12 0.742 -1.546 -7.459 1.00 2.01 O ATOM 0 H ASP A 12 4.056 -2.815 -3.532 1.00 0.69 H new ATOM 0 HA ASP A 12 2.552 -1.427 -4.340 1.00 0.85 H new ATOM 0 HB2 ASP A 12 3.793 -1.794 -6.493 1.00 1.17 H new ATOM 0 HB3 ASP A 12 2.680 -3.088 -6.889 1.00 1.17 H new ATOM 162 N LEU A 13 0.790 -3.974 -5.451 1.00 0.47 N ATOM 163 CA LEU A 13 -0.547 -4.561 -5.453 1.00 0.35 C ATOM 164 C LEU A 13 -0.933 -5.094 -4.079 1.00 0.27 C ATOM 165 O LEU A 13 -2.092 -5.023 -3.687 1.00 0.28 O ATOM 166 CB LEU A 13 -0.628 -5.691 -6.476 1.00 0.41 C ATOM 167 CG LEU A 13 -2.024 -6.286 -6.676 1.00 0.44 C ATOM 168 CD1 LEU A 13 -2.953 -5.276 -7.330 1.00 0.47 C ATOM 169 CD2 LEU A 13 -1.945 -7.558 -7.503 1.00 0.54 C ATOM 0 H LEU A 13 1.440 -4.419 -6.100 1.00 0.47 H new ATOM 0 HA LEU A 13 -1.247 -3.770 -5.721 1.00 0.35 H new ATOM 0 HB2 LEU A 13 -0.268 -5.319 -7.435 1.00 0.41 H new ATOM 0 HB3 LEU A 13 0.049 -6.488 -6.169 1.00 0.41 H new ATOM 0 HG LEU A 13 -2.433 -6.536 -5.697 1.00 0.44 H new ATOM 0 HD11 LEU A 13 -3.939 -5.721 -7.462 1.00 0.47 H new ATOM 0 HD12 LEU A 13 -3.035 -4.393 -6.696 1.00 0.47 H new ATOM 0 HD13 LEU A 13 -2.552 -4.988 -8.302 1.00 0.47 H new ATOM 0 HD21 LEU A 13 -2.946 -7.968 -7.636 1.00 0.54 H new ATOM 0 HD22 LEU A 13 -1.513 -7.332 -8.478 1.00 0.54 H new ATOM 0 HD23 LEU A 13 -1.319 -8.288 -6.989 1.00 0.54 H new ATOM 181 N LYS A 14 0.043 -5.628 -3.355 1.00 0.27 N ATOM 182 CA LYS A 14 -0.191 -6.151 -2.010 1.00 0.29 C ATOM 183 C LYS A 14 -0.767 -5.071 -1.100 1.00 0.29 C ATOM 184 O LYS A 14 -1.637 -5.341 -0.274 1.00 0.31 O ATOM 185 CB LYS A 14 1.112 -6.686 -1.429 1.00 0.36 C ATOM 186 CG LYS A 14 1.620 -7.924 -2.142 1.00 0.98 C ATOM 187 CD LYS A 14 1.126 -9.192 -1.476 1.00 0.82 C ATOM 188 CE LYS A 14 1.963 -9.537 -0.253 1.00 1.05 C ATOM 189 NZ LYS A 14 3.379 -9.842 -0.607 1.00 1.82 N ATOM 0 H LYS A 14 1.008 -5.711 -3.676 1.00 0.27 H new ATOM 0 HA LYS A 14 -0.915 -6.963 -2.076 1.00 0.29 H new ATOM 0 HB2 LYS A 14 1.872 -5.907 -1.481 1.00 0.36 H new ATOM 0 HB3 LYS A 14 0.964 -6.917 -0.374 1.00 0.36 H new ATOM 0 HG2 LYS A 14 1.292 -7.907 -3.181 1.00 0.98 H new ATOM 0 HG3 LYS A 14 2.710 -7.918 -2.151 1.00 0.98 H new ATOM 0 HD2 LYS A 14 0.083 -9.069 -1.183 1.00 0.82 H new ATOM 0 HD3 LYS A 14 1.161 -10.017 -2.188 1.00 0.82 H new ATOM 0 HE2 LYS A 14 1.937 -8.704 0.449 1.00 1.05 H new ATOM 0 HE3 LYS A 14 1.524 -10.396 0.255 1.00 1.05 H new ATOM 0 HZ1 LYS A 14 3.815 -10.400 0.155 1.00 1.82 H new ATOM 0 HZ2 LYS A 14 3.406 -10.386 -1.493 1.00 1.82 H new ATOM 0 HZ3 LYS A 14 3.905 -8.953 -0.730 1.00 1.82 H new ATOM 203 N CYS A 15 -0.295 -3.844 -1.278 1.00 0.32 N ATOM 204 CA CYS A 15 -0.789 -2.718 -0.498 1.00 0.35 C ATOM 205 C CYS A 15 -2.214 -2.383 -0.927 1.00 0.27 C ATOM 206 O CYS A 15 -3.089 -2.128 -0.096 1.00 0.28 O ATOM 207 CB CYS A 15 0.124 -1.502 -0.673 1.00 0.46 C ATOM 208 SG CYS A 15 -0.373 -0.051 0.306 1.00 1.33 S ATOM 0 H CYS A 15 0.429 -3.604 -1.955 1.00 0.32 H new ATOM 0 HA CYS A 15 -0.791 -2.991 0.557 1.00 0.35 H new ATOM 0 HB2 CYS A 15 1.141 -1.782 -0.397 1.00 0.46 H new ATOM 0 HB3 CYS A 15 0.145 -1.226 -1.727 1.00 0.46 H new ATOM 213 N HIS A 16 -2.442 -2.414 -2.236 1.00 0.23 N ATOM 214 CA HIS A 16 -3.776 -2.237 -2.794 1.00 0.20 C ATOM 215 C HIS A 16 -4.724 -3.281 -2.212 1.00 0.20 C ATOM 216 O HIS A 16 -5.807 -2.953 -1.732 1.00 0.22 O ATOM 217 CB HIS A 16 -3.710 -2.345 -4.327 1.00 0.25 C ATOM 218 CG HIS A 16 -5.038 -2.297 -5.027 1.00 0.28 C ATOM 219 ND1 HIS A 16 -5.615 -1.130 -5.484 1.00 0.31 N ATOM 220 CD2 HIS A 16 -5.896 -3.291 -5.361 1.00 0.33 C ATOM 221 CE1 HIS A 16 -6.770 -1.411 -6.059 1.00 0.35 C ATOM 222 NE2 HIS A 16 -6.964 -2.715 -6.002 1.00 0.37 N ATOM 0 H HIS A 16 -1.713 -2.561 -2.934 1.00 0.23 H new ATOM 0 HA HIS A 16 -4.156 -1.249 -2.532 1.00 0.20 H new ATOM 0 HB2 HIS A 16 -3.087 -1.535 -4.706 1.00 0.25 H new ATOM 0 HB3 HIS A 16 -3.212 -3.279 -4.589 1.00 0.25 H new ATOM 0 HD2 HIS A 16 -5.764 -4.344 -5.160 1.00 0.33 H new ATOM 0 HE1 HIS A 16 -7.444 -0.693 -6.502 1.00 0.35 H new ATOM 0 HE2 HIS A 16 -7.774 -3.212 -6.373 1.00 0.37 H new ATOM 231 N ASN A 17 -4.281 -4.529 -2.249 1.00 0.21 N ATOM 232 CA ASN A 17 -5.035 -5.666 -1.728 1.00 0.25 C ATOM 233 C ASN A 17 -5.316 -5.529 -0.236 1.00 0.25 C ATOM 234 O ASN A 17 -6.347 -5.995 0.250 1.00 0.31 O ATOM 235 CB ASN A 17 -4.269 -6.966 -1.993 1.00 0.30 C ATOM 236 CG ASN A 17 -4.282 -7.362 -3.453 1.00 0.37 C ATOM 237 OD1 ASN A 17 -5.234 -7.074 -4.180 1.00 0.54 O ATOM 238 ND2 ASN A 17 -3.226 -8.023 -3.895 1.00 0.42 N ATOM 0 H ASN A 17 -3.377 -4.787 -2.646 1.00 0.21 H new ATOM 0 HA ASN A 17 -5.994 -5.689 -2.246 1.00 0.25 H new ATOM 0 HB2 ASN A 17 -3.237 -6.849 -1.661 1.00 0.30 H new ATOM 0 HB3 ASN A 17 -4.706 -7.768 -1.399 1.00 0.30 H new ATOM 0 HD21 ASN A 17 -3.179 -8.314 -4.871 1.00 0.42 H new ATOM 0 HD22 ASN A 17 -2.459 -8.242 -3.260 1.00 0.42 H new ATOM 245 N HIS A 18 -4.401 -4.899 0.492 1.00 0.24 N ATOM 246 CA HIS A 18 -4.589 -4.667 1.916 1.00 0.27 C ATOM 247 C HIS A 18 -5.826 -3.807 2.158 1.00 0.24 C ATOM 248 O HIS A 18 -6.678 -4.139 2.981 1.00 0.32 O ATOM 249 CB HIS A 18 -3.337 -4.008 2.517 1.00 0.31 C ATOM 250 CG HIS A 18 -3.595 -3.214 3.764 1.00 0.35 C ATOM 251 ND1 HIS A 18 -4.075 -3.767 4.932 1.00 0.42 N ATOM 252 CD2 HIS A 18 -3.464 -1.889 4.005 1.00 0.36 C ATOM 253 CE1 HIS A 18 -4.231 -2.817 5.835 1.00 0.46 C ATOM 254 NE2 HIS A 18 -3.864 -1.669 5.299 1.00 0.43 N ATOM 0 H HIS A 18 -3.522 -4.540 0.118 1.00 0.24 H new ATOM 0 HA HIS A 18 -4.742 -5.626 2.410 1.00 0.27 H new ATOM 0 HB2 HIS A 18 -2.604 -4.783 2.739 1.00 0.31 H new ATOM 0 HB3 HIS A 18 -2.891 -3.353 1.769 1.00 0.31 H new ATOM 0 HD2 HIS A 18 -3.110 -1.143 3.308 1.00 0.36 H new ATOM 0 HE1 HIS A 18 -4.597 -2.956 6.842 1.00 0.46 H new ATOM 0 HE2 HIS A 18 -3.876 -0.764 5.770 1.00 0.43 H new ATOM 263 N CYS A 19 -5.927 -2.716 1.419 1.00 0.17 N ATOM 264 CA CYS A 19 -7.011 -1.768 1.611 1.00 0.18 C ATOM 265 C CYS A 19 -8.333 -2.321 1.080 1.00 0.17 C ATOM 266 O CYS A 19 -9.403 -1.823 1.421 1.00 0.23 O ATOM 267 CB CYS A 19 -6.664 -0.446 0.934 1.00 0.21 C ATOM 268 SG CYS A 19 -5.018 0.191 1.388 1.00 0.43 S ATOM 0 H CYS A 19 -5.271 -2.464 0.680 1.00 0.17 H new ATOM 0 HA CYS A 19 -7.137 -1.597 2.680 1.00 0.18 H new ATOM 0 HB2 CYS A 19 -6.709 -0.577 -0.147 1.00 0.21 H new ATOM 0 HB3 CYS A 19 -7.418 0.297 1.196 1.00 0.21 H new ATOM 273 N LYS A 20 -8.256 -3.371 0.263 1.00 0.22 N ATOM 274 CA LYS A 20 -9.457 -4.014 -0.262 1.00 0.30 C ATOM 275 C LYS A 20 -10.192 -4.739 0.859 1.00 0.32 C ATOM 276 O LYS A 20 -11.410 -4.927 0.812 1.00 0.42 O ATOM 277 CB LYS A 20 -9.107 -5.012 -1.368 1.00 0.43 C ATOM 278 CG LYS A 20 -8.256 -4.415 -2.472 1.00 0.58 C ATOM 279 CD LYS A 20 -8.986 -3.354 -3.283 1.00 0.37 C ATOM 280 CE LYS A 20 -9.819 -3.946 -4.416 1.00 0.41 C ATOM 281 NZ LYS A 20 -10.908 -4.839 -3.940 1.00 0.98 N ATOM 0 H LYS A 20 -7.380 -3.791 -0.047 1.00 0.22 H new ATOM 0 HA LYS A 20 -10.098 -3.239 -0.682 1.00 0.30 H new ATOM 0 HB2 LYS A 20 -8.578 -5.858 -0.929 1.00 0.43 H new ATOM 0 HB3 LYS A 20 -10.029 -5.402 -1.800 1.00 0.43 H new ATOM 0 HG2 LYS A 20 -7.360 -3.976 -2.034 1.00 0.58 H new ATOM 0 HG3 LYS A 20 -7.927 -5.211 -3.140 1.00 0.58 H new ATOM 0 HD2 LYS A 20 -9.636 -2.781 -2.622 1.00 0.37 H new ATOM 0 HD3 LYS A 20 -8.259 -2.657 -3.699 1.00 0.37 H new ATOM 0 HE2 LYS A 20 -10.253 -3.135 -5.001 1.00 0.41 H new ATOM 0 HE3 LYS A 20 -9.165 -4.506 -5.084 1.00 0.41 H new ATOM 0 HZ1 LYS A 20 -11.611 -4.963 -4.697 1.00 0.98 H new ATOM 0 HZ2 LYS A 20 -10.510 -5.764 -3.682 1.00 0.98 H new ATOM 0 HZ3 LYS A 20 -11.366 -4.415 -3.108 1.00 0.98 H new ATOM 295 N SER A 21 -9.435 -5.134 1.875 1.00 0.33 N ATOM 296 CA SER A 21 -9.979 -5.876 2.997 1.00 0.44 C ATOM 297 C SER A 21 -10.494 -4.916 4.072 1.00 0.40 C ATOM 298 O SER A 21 -11.069 -5.337 5.077 1.00 0.50 O ATOM 299 CB SER A 21 -8.902 -6.806 3.571 1.00 0.57 C ATOM 300 OG SER A 21 -9.432 -7.683 4.553 1.00 1.35 O ATOM 0 H SER A 21 -8.434 -4.949 1.941 1.00 0.33 H new ATOM 0 HA SER A 21 -10.819 -6.480 2.653 1.00 0.44 H new ATOM 0 HB2 SER A 21 -8.458 -7.389 2.764 1.00 0.57 H new ATOM 0 HB3 SER A 21 -8.103 -6.209 4.010 1.00 0.57 H new ATOM 0 HG SER A 21 -10.148 -7.229 5.044 1.00 1.35 H new ATOM 306 N ILE A 22 -10.294 -3.623 3.845 1.00 0.31 N ATOM 307 CA ILE A 22 -10.742 -2.609 4.785 1.00 0.32 C ATOM 308 C ILE A 22 -12.067 -2.011 4.320 1.00 0.32 C ATOM 309 O ILE A 22 -12.268 -1.821 3.120 1.00 0.36 O ATOM 310 CB ILE A 22 -9.696 -1.483 4.953 1.00 0.32 C ATOM 311 CG1 ILE A 22 -8.313 -2.068 5.242 1.00 0.36 C ATOM 312 CG2 ILE A 22 -10.098 -0.538 6.075 1.00 0.38 C ATOM 313 CD1 ILE A 22 -7.232 -1.021 5.372 1.00 0.41 C ATOM 0 H ILE A 22 -9.824 -3.255 3.018 1.00 0.31 H new ATOM 0 HA ILE A 22 -10.876 -3.094 5.752 1.00 0.32 H new ATOM 0 HB ILE A 22 -9.654 -0.924 4.018 1.00 0.32 H new ATOM 0 HG12 ILE A 22 -8.358 -2.649 6.163 1.00 0.36 H new ATOM 0 HG13 ILE A 22 -8.045 -2.759 4.442 1.00 0.36 H new ATOM 0 HG21 ILE A 22 -9.348 0.247 6.176 1.00 0.38 H new ATOM 0 HG22 ILE A 22 -11.064 -0.089 5.844 1.00 0.38 H new ATOM 0 HG23 ILE A 22 -10.170 -1.093 7.010 1.00 0.38 H new ATOM 0 HD11 ILE A 22 -6.278 -1.507 5.577 1.00 0.41 H new ATOM 0 HD12 ILE A 22 -7.160 -0.456 4.443 1.00 0.41 H new ATOM 0 HD13 ILE A 22 -7.478 -0.344 6.190 1.00 0.41 H new ATOM 325 N LYS A 23 -12.926 -1.707 5.302 1.00 0.36 N ATOM 326 CA LYS A 23 -14.312 -1.219 5.109 1.00 0.40 C ATOM 327 C LYS A 23 -14.715 -0.957 3.654 1.00 0.40 C ATOM 328 O LYS A 23 -15.123 -1.874 2.940 1.00 0.46 O ATOM 329 CB LYS A 23 -14.553 0.041 5.950 1.00 0.44 C ATOM 330 CG LYS A 23 -13.303 0.883 6.171 1.00 0.47 C ATOM 331 CD LYS A 23 -13.595 2.157 6.943 1.00 0.64 C ATOM 332 CE LYS A 23 -14.184 1.869 8.315 1.00 1.04 C ATOM 333 NZ LYS A 23 -13.250 1.107 9.189 1.00 1.92 N ATOM 0 H LYS A 23 -12.674 -1.794 6.287 1.00 0.36 H new ATOM 0 HA LYS A 23 -14.948 -2.038 5.444 1.00 0.40 H new ATOM 0 HB2 LYS A 23 -15.310 0.654 5.460 1.00 0.44 H new ATOM 0 HB3 LYS A 23 -14.958 -0.252 6.919 1.00 0.44 H new ATOM 0 HG2 LYS A 23 -12.562 0.294 6.713 1.00 0.47 H new ATOM 0 HG3 LYS A 23 -12.864 1.138 5.206 1.00 0.47 H new ATOM 0 HD2 LYS A 23 -12.675 2.731 7.056 1.00 0.64 H new ATOM 0 HD3 LYS A 23 -14.289 2.775 6.373 1.00 0.64 H new ATOM 0 HE2 LYS A 23 -14.444 2.810 8.800 1.00 1.04 H new ATOM 0 HE3 LYS A 23 -15.109 1.305 8.198 1.00 1.04 H new ATOM 0 HZ1 LYS A 23 -13.641 1.054 10.151 1.00 1.92 H new ATOM 0 HZ2 LYS A 23 -13.128 0.146 8.811 1.00 1.92 H new ATOM 0 HZ3 LYS A 23 -12.329 1.588 9.215 1.00 1.92 H new ATOM 347 N GLY A 24 -14.600 0.290 3.216 1.00 0.41 N ATOM 348 CA GLY A 24 -15.011 0.637 1.873 1.00 0.50 C ATOM 349 C GLY A 24 -13.911 1.320 1.102 1.00 0.39 C ATOM 350 O GLY A 24 -14.177 2.135 0.220 1.00 0.43 O ATOM 0 H GLY A 24 -14.230 1.065 3.767 1.00 0.41 H new ATOM 0 HA2 GLY A 24 -15.318 -0.265 1.344 1.00 0.50 H new ATOM 0 HA3 GLY A 24 -15.881 1.291 1.918 1.00 0.50 H new ATOM 354 N TYR A 25 -12.673 1.004 1.450 1.00 0.31 N ATOM 355 CA TYR A 25 -11.516 1.564 0.757 1.00 0.28 C ATOM 356 C TYR A 25 -11.471 1.072 -0.682 1.00 0.30 C ATOM 357 O TYR A 25 -11.822 -0.074 -0.970 1.00 0.43 O ATOM 358 CB TYR A 25 -10.217 1.182 1.471 1.00 0.30 C ATOM 359 CG TYR A 25 -10.031 1.826 2.828 1.00 0.33 C ATOM 360 CD1 TYR A 25 -11.018 2.641 3.362 1.00 0.68 C ATOM 361 CD2 TYR A 25 -8.879 1.619 3.575 1.00 0.49 C ATOM 362 CE1 TYR A 25 -10.864 3.232 4.600 1.00 0.72 C ATOM 363 CE2 TYR A 25 -8.717 2.208 4.812 1.00 0.53 C ATOM 364 CZ TYR A 25 -9.667 3.004 5.319 1.00 0.46 C ATOM 365 OH TYR A 25 -9.550 3.596 6.557 1.00 0.54 O ATOM 0 H TYR A 25 -12.441 0.363 2.208 1.00 0.31 H new ATOM 0 HA TYR A 25 -11.613 2.650 0.762 1.00 0.28 H new ATOM 0 HB2 TYR A 25 -10.188 0.099 1.590 1.00 0.30 H new ATOM 0 HB3 TYR A 25 -9.375 1.455 0.835 1.00 0.30 H new ATOM 0 HD1 TYR A 25 -11.923 2.816 2.799 1.00 0.68 H new ATOM 0 HD2 TYR A 25 -8.097 0.987 3.181 1.00 0.49 H new ATOM 0 HE1 TYR A 25 -11.643 3.857 5.012 1.00 0.72 H new ATOM 0 HE2 TYR A 25 -7.815 2.025 5.377 1.00 0.53 H new ATOM 0 HH TYR A 25 -8.683 3.363 6.951 1.00 0.54 H new ATOM 375 N LYS A 26 -11.040 1.947 -1.577 1.00 0.24 N ATOM 376 CA LYS A 26 -11.010 1.649 -3.001 1.00 0.28 C ATOM 377 C LYS A 26 -9.767 0.852 -3.363 1.00 0.25 C ATOM 378 O LYS A 26 -9.822 -0.088 -4.155 1.00 0.29 O ATOM 379 CB LYS A 26 -11.038 2.949 -3.805 1.00 0.34 C ATOM 380 CG LYS A 26 -10.785 2.754 -5.289 1.00 0.45 C ATOM 381 CD LYS A 26 -10.773 4.079 -6.030 1.00 0.69 C ATOM 382 CE LYS A 26 -10.330 3.905 -7.471 1.00 1.03 C ATOM 383 NZ LYS A 26 -11.220 2.984 -8.230 1.00 1.74 N ATOM 0 H LYS A 26 -10.703 2.880 -1.339 1.00 0.24 H new ATOM 0 HA LYS A 26 -11.888 1.050 -3.243 1.00 0.28 H new ATOM 0 HB2 LYS A 26 -12.008 3.428 -3.671 1.00 0.34 H new ATOM 0 HB3 LYS A 26 -10.288 3.630 -3.404 1.00 0.34 H new ATOM 0 HG2 LYS A 26 -9.831 2.247 -5.433 1.00 0.45 H new ATOM 0 HG3 LYS A 26 -11.556 2.108 -5.709 1.00 0.45 H new ATOM 0 HD2 LYS A 26 -11.769 4.520 -6.005 1.00 0.69 H new ATOM 0 HD3 LYS A 26 -10.104 4.774 -5.524 1.00 0.69 H new ATOM 0 HE2 LYS A 26 -10.313 4.877 -7.963 1.00 1.03 H new ATOM 0 HE3 LYS A 26 -9.311 3.520 -7.491 1.00 1.03 H new ATOM 0 HZ1 LYS A 26 -10.960 3.002 -9.237 1.00 1.74 H new ATOM 0 HZ2 LYS A 26 -11.114 2.017 -7.862 1.00 1.74 H new ATOM 0 HZ3 LYS A 26 -12.208 3.289 -8.122 1.00 1.74 H new ATOM 397 N GLY A 27 -8.649 1.244 -2.788 1.00 0.23 N ATOM 398 CA GLY A 27 -7.398 0.590 -3.083 1.00 0.25 C ATOM 399 C GLY A 27 -6.292 1.088 -2.188 1.00 0.22 C ATOM 400 O GLY A 27 -6.550 1.824 -1.239 1.00 0.23 O ATOM 0 H GLY A 27 -8.584 2.009 -2.117 1.00 0.23 H new ATOM 0 HA2 GLY A 27 -7.511 -0.487 -2.959 1.00 0.25 H new ATOM 0 HA3 GLY A 27 -7.131 0.765 -4.125 1.00 0.25 H new ATOM 404 N GLY A 28 -5.066 0.711 -2.502 1.00 0.22 N ATOM 405 CA GLY A 28 -3.937 1.131 -1.705 1.00 0.23 C ATOM 406 C GLY A 28 -2.677 1.238 -2.528 1.00 0.26 C ATOM 407 O GLY A 28 -2.608 0.695 -3.635 1.00 0.35 O ATOM 0 H GLY A 28 -4.831 0.119 -3.299 1.00 0.22 H new ATOM 0 HA2 GLY A 28 -4.155 2.096 -1.247 1.00 0.23 H new ATOM 0 HA3 GLY A 28 -3.781 0.421 -0.893 1.00 0.23 H new ATOM 411 N TYR A 29 -1.689 1.942 -2.000 1.00 0.30 N ATOM 412 CA TYR A 29 -0.417 2.119 -2.681 1.00 0.34 C ATOM 413 C TYR A 29 0.631 2.629 -1.708 1.00 0.31 C ATOM 414 O TYR A 29 0.314 3.308 -0.729 1.00 0.33 O ATOM 415 CB TYR A 29 -0.550 3.094 -3.859 1.00 0.39 C ATOM 416 CG TYR A 29 -0.830 4.534 -3.468 1.00 0.44 C ATOM 417 CD1 TYR A 29 0.069 5.544 -3.784 1.00 0.75 C ATOM 418 CD2 TYR A 29 -1.993 4.882 -2.795 1.00 0.42 C ATOM 419 CE1 TYR A 29 -0.183 6.859 -3.439 1.00 0.89 C ATOM 420 CE2 TYR A 29 -2.252 6.192 -2.447 1.00 0.47 C ATOM 421 CZ TYR A 29 -1.345 7.178 -2.773 1.00 0.69 C ATOM 422 OH TYR A 29 -1.603 8.486 -2.430 1.00 0.83 O ATOM 0 H TYR A 29 -1.745 2.404 -1.093 1.00 0.30 H new ATOM 0 HA TYR A 29 -0.107 1.150 -3.071 1.00 0.34 H new ATOM 0 HB2 TYR A 29 0.370 3.064 -4.443 1.00 0.39 H new ATOM 0 HB3 TYR A 29 -1.352 2.747 -4.510 1.00 0.39 H new ATOM 0 HD1 TYR A 29 0.981 5.298 -4.308 1.00 0.75 H new ATOM 0 HD2 TYR A 29 -2.708 4.114 -2.539 1.00 0.42 H new ATOM 0 HE1 TYR A 29 0.528 7.632 -3.691 1.00 0.89 H new ATOM 0 HE2 TYR A 29 -3.161 6.444 -1.922 1.00 0.47 H new ATOM 0 HH TYR A 29 -2.435 8.778 -2.858 1.00 0.83 H new ATOM 432 N CYS A 30 1.876 2.296 -1.979 1.00 0.32 N ATOM 433 CA CYS A 30 2.975 2.757 -1.158 1.00 0.31 C ATOM 434 C CYS A 30 3.261 4.215 -1.480 1.00 0.28 C ATOM 435 O CYS A 30 3.815 4.529 -2.534 1.00 0.37 O ATOM 436 CB CYS A 30 4.204 1.888 -1.395 1.00 0.40 C ATOM 437 SG CYS A 30 3.870 0.101 -1.217 1.00 0.58 S ATOM 0 H CYS A 30 2.152 1.706 -2.764 1.00 0.32 H new ATOM 0 HA CYS A 30 2.710 2.678 -0.104 1.00 0.31 H new ATOM 0 HB2 CYS A 30 4.589 2.081 -2.396 1.00 0.40 H new ATOM 0 HB3 CYS A 30 4.985 2.176 -0.692 1.00 0.40 H new ATOM 442 N ALA A 31 2.876 5.102 -0.571 1.00 0.28 N ATOM 443 CA ALA A 31 2.884 6.532 -0.848 1.00 0.31 C ATOM 444 C ALA A 31 4.300 7.076 -0.932 1.00 0.33 C ATOM 445 O ALA A 31 4.600 7.926 -1.767 1.00 0.42 O ATOM 446 CB ALA A 31 2.094 7.276 0.213 1.00 0.34 C ATOM 0 H ALA A 31 2.554 4.856 0.365 1.00 0.28 H new ATOM 0 HA ALA A 31 2.412 6.687 -1.818 1.00 0.31 H new ATOM 0 HB1 ALA A 31 2.108 8.344 -0.005 1.00 0.34 H new ATOM 0 HB2 ALA A 31 1.064 6.919 0.217 1.00 0.34 H new ATOM 0 HB3 ALA A 31 2.542 7.100 1.191 1.00 0.34 H new ATOM 452 N LYS A 32 5.167 6.589 -0.061 1.00 0.34 N ATOM 453 CA LYS A 32 6.542 7.058 -0.024 1.00 0.41 C ATOM 454 C LYS A 32 7.522 5.910 -0.217 1.00 0.48 C ATOM 455 O LYS A 32 8.154 5.459 0.737 1.00 0.64 O ATOM 456 CB LYS A 32 6.828 7.775 1.298 1.00 0.59 C ATOM 457 CG LYS A 32 5.982 9.021 1.522 1.00 0.92 C ATOM 458 CD LYS A 32 6.197 10.047 0.422 1.00 1.32 C ATOM 459 CE LYS A 32 5.413 11.321 0.682 1.00 2.16 C ATOM 460 NZ LYS A 32 5.558 12.293 -0.432 1.00 2.82 N ATOM 0 H LYS A 32 4.944 5.871 0.628 1.00 0.34 H new ATOM 0 HA LYS A 32 6.675 7.761 -0.846 1.00 0.41 H new ATOM 0 HB2 LYS A 32 6.658 7.080 2.121 1.00 0.59 H new ATOM 0 HB3 LYS A 32 7.881 8.053 1.328 1.00 0.59 H new ATOM 0 HG2 LYS A 32 4.928 8.744 1.561 1.00 0.92 H new ATOM 0 HG3 LYS A 32 6.232 9.463 2.487 1.00 0.92 H new ATOM 0 HD2 LYS A 32 7.259 10.282 0.346 1.00 1.32 H new ATOM 0 HD3 LYS A 32 5.895 9.623 -0.536 1.00 1.32 H new ATOM 0 HE2 LYS A 32 4.359 11.078 0.818 1.00 2.16 H new ATOM 0 HE3 LYS A 32 5.758 11.777 1.610 1.00 2.16 H new ATOM 0 HZ1 LYS A 32 5.009 13.150 -0.219 1.00 2.82 H new ATOM 0 HZ2 LYS A 32 6.561 12.544 -0.546 1.00 2.82 H new ATOM 0 HZ3 LYS A 32 5.206 11.867 -1.313 1.00 2.82 H new ATOM 474 N GLY A 33 7.601 5.403 -1.442 1.00 0.61 N ATOM 475 CA GLY A 33 8.627 4.432 -1.790 1.00 0.86 C ATOM 476 C GLY A 33 8.302 3.028 -1.322 1.00 0.91 C ATOM 477 O GLY A 33 8.572 2.056 -2.022 1.00 1.69 O ATOM 0 H GLY A 33 6.970 5.647 -2.205 1.00 0.61 H new ATOM 0 HA2 GLY A 33 8.761 4.426 -2.872 1.00 0.86 H new ATOM 0 HA3 GLY A 33 9.576 4.743 -1.353 1.00 0.86 H new ATOM 481 N GLY A 34 7.733 2.928 -0.135 1.00 0.50 N ATOM 482 CA GLY A 34 7.393 1.638 0.422 1.00 0.52 C ATOM 483 C GLY A 34 7.202 1.696 1.919 1.00 0.55 C ATOM 484 O GLY A 34 6.702 0.752 2.527 1.00 0.89 O ATOM 0 H GLY A 34 7.498 3.724 0.458 1.00 0.50 H new ATOM 0 HA2 GLY A 34 6.479 1.272 -0.045 1.00 0.52 H new ATOM 0 HA3 GLY A 34 8.181 0.923 0.185 1.00 0.52 H new ATOM 488 N PHE A 35 7.609 2.804 2.508 1.00 0.52 N ATOM 489 CA PHE A 35 7.527 2.985 3.949 1.00 0.61 C ATOM 490 C PHE A 35 6.080 2.961 4.430 1.00 0.63 C ATOM 491 O PHE A 35 5.772 2.400 5.479 1.00 1.09 O ATOM 492 CB PHE A 35 8.181 4.313 4.335 1.00 0.65 C ATOM 493 CG PHE A 35 9.668 4.352 4.097 1.00 0.72 C ATOM 494 CD1 PHE A 35 10.175 4.491 2.817 1.00 0.72 C ATOM 495 CD2 PHE A 35 10.558 4.254 5.157 1.00 0.93 C ATOM 496 CE1 PHE A 35 11.538 4.533 2.598 1.00 0.83 C ATOM 497 CE2 PHE A 35 11.920 4.293 4.944 1.00 1.03 C ATOM 498 CZ PHE A 35 12.410 4.413 3.654 1.00 0.93 C ATOM 0 H PHE A 35 8.004 3.600 2.007 1.00 0.52 H new ATOM 0 HA PHE A 35 8.054 2.160 4.428 1.00 0.61 H new ATOM 0 HB2 PHE A 35 7.711 5.117 3.768 1.00 0.65 H new ATOM 0 HB3 PHE A 35 7.986 4.510 5.389 1.00 0.65 H new ATOM 0 HD1 PHE A 35 9.497 4.568 1.980 1.00 0.72 H new ATOM 0 HD2 PHE A 35 10.179 4.146 6.162 1.00 0.93 H new ATOM 0 HE1 PHE A 35 11.919 4.660 1.596 1.00 0.83 H new ATOM 0 HE2 PHE A 35 12.602 4.230 5.779 1.00 1.03 H new ATOM 0 HZ PHE A 35 13.476 4.412 3.478 1.00 0.93 H new ATOM 508 N VAL A 36 5.195 3.551 3.646 1.00 0.40 N ATOM 509 CA VAL A 36 3.803 3.681 4.039 1.00 0.41 C ATOM 510 C VAL A 36 2.868 3.050 3.018 1.00 0.40 C ATOM 511 O VAL A 36 2.940 3.341 1.821 1.00 0.52 O ATOM 512 CB VAL A 36 3.425 5.164 4.262 1.00 0.44 C ATOM 513 CG1 VAL A 36 4.053 6.046 3.196 1.00 0.71 C ATOM 514 CG2 VAL A 36 1.911 5.351 4.292 1.00 0.79 C ATOM 0 H VAL A 36 5.416 3.948 2.733 1.00 0.40 H new ATOM 0 HA VAL A 36 3.685 3.144 4.980 1.00 0.41 H new ATOM 0 HB VAL A 36 3.818 5.465 5.233 1.00 0.44 H new ATOM 0 HG11 VAL A 36 3.774 7.085 3.372 1.00 0.71 H new ATOM 0 HG12 VAL A 36 5.138 5.950 3.237 1.00 0.71 H new ATOM 0 HG13 VAL A 36 3.698 5.737 2.213 1.00 0.71 H new ATOM 0 HG21 VAL A 36 1.678 6.404 4.450 1.00 0.79 H new ATOM 0 HG22 VAL A 36 1.485 5.023 3.344 1.00 0.79 H new ATOM 0 HG23 VAL A 36 1.487 4.759 5.104 1.00 0.79 H new ATOM 524 N CYS A 37 2.005 2.177 3.509 1.00 0.37 N ATOM 525 CA CYS A 37 0.969 1.560 2.703 1.00 0.39 C ATOM 526 C CYS A 37 -0.326 2.337 2.890 1.00 0.36 C ATOM 527 O CYS A 37 -1.105 2.067 3.808 1.00 0.44 O ATOM 528 CB CYS A 37 0.782 0.091 3.104 1.00 0.49 C ATOM 529 SG CYS A 37 -0.534 -0.778 2.193 1.00 1.27 S ATOM 0 H CYS A 37 2.005 1.876 4.483 1.00 0.37 H new ATOM 0 HA CYS A 37 1.258 1.584 1.652 1.00 0.39 H new ATOM 0 HB2 CYS A 37 1.723 -0.437 2.950 1.00 0.49 H new ATOM 0 HB3 CYS A 37 0.561 0.044 4.170 1.00 0.49 H new ATOM 534 N LYS A 38 -0.520 3.328 2.039 1.00 0.32 N ATOM 535 CA LYS A 38 -1.673 4.205 2.127 1.00 0.34 C ATOM 536 C LYS A 38 -2.848 3.620 1.353 1.00 0.31 C ATOM 537 O LYS A 38 -2.669 2.758 0.494 1.00 0.40 O ATOM 538 CB LYS A 38 -1.326 5.587 1.569 1.00 0.41 C ATOM 539 CG LYS A 38 -2.454 6.598 1.694 1.00 0.61 C ATOM 540 CD LYS A 38 -2.251 7.771 0.765 1.00 0.83 C ATOM 541 CE LYS A 38 -3.476 8.670 0.717 1.00 0.71 C ATOM 542 NZ LYS A 38 -3.212 9.914 -0.050 1.00 1.49 N ATOM 0 H LYS A 38 0.114 3.547 1.271 1.00 0.32 H new ATOM 0 HA LYS A 38 -1.954 4.301 3.176 1.00 0.34 H new ATOM 0 HB2 LYS A 38 -0.448 5.969 2.090 1.00 0.41 H new ATOM 0 HB3 LYS A 38 -1.055 5.487 0.518 1.00 0.41 H new ATOM 0 HG2 LYS A 38 -3.404 6.114 1.469 1.00 0.61 H new ATOM 0 HG3 LYS A 38 -2.513 6.953 2.723 1.00 0.61 H new ATOM 0 HD2 LYS A 38 -1.388 8.350 1.093 1.00 0.83 H new ATOM 0 HD3 LYS A 38 -2.028 7.407 -0.238 1.00 0.83 H new ATOM 0 HE2 LYS A 38 -4.306 8.130 0.261 1.00 0.71 H new ATOM 0 HE3 LYS A 38 -3.780 8.925 1.732 1.00 0.71 H new ATOM 0 HZ1 LYS A 38 -4.115 10.351 -0.324 1.00 1.49 H new ATOM 0 HZ2 LYS A 38 -2.671 10.578 0.541 1.00 1.49 H new ATOM 0 HZ3 LYS A 38 -2.664 9.686 -0.904 1.00 1.49 H new ATOM 556 N CYS A 39 -4.036 4.117 1.642 1.00 0.27 N ATOM 557 CA CYS A 39 -5.245 3.663 0.980 1.00 0.23 C ATOM 558 C CYS A 39 -5.973 4.854 0.373 1.00 0.29 C ATOM 559 O CYS A 39 -5.784 5.991 0.811 1.00 0.36 O ATOM 560 CB CYS A 39 -6.166 2.944 1.967 1.00 0.21 C ATOM 561 SG CYS A 39 -5.390 1.549 2.850 1.00 0.32 S ATOM 0 H CYS A 39 -4.190 4.845 2.340 1.00 0.27 H new ATOM 0 HA CYS A 39 -4.968 2.962 0.192 1.00 0.23 H new ATOM 0 HB2 CYS A 39 -6.526 3.666 2.700 1.00 0.21 H new ATOM 0 HB3 CYS A 39 -7.038 2.575 1.427 1.00 0.21 H new ATOM 566 N TYR A 40 -6.795 4.596 -0.628 1.00 0.30 N ATOM 567 CA TYR A 40 -7.561 5.645 -1.279 1.00 0.39 C ATOM 568 C TYR A 40 -8.979 5.164 -1.553 1.00 0.44 C ATOM 569 O TYR A 40 -9.673 5.777 -2.386 1.00 1.15 O ATOM 570 CB TYR A 40 -6.874 6.085 -2.579 1.00 0.46 C ATOM 571 CG TYR A 40 -6.524 4.945 -3.515 1.00 0.44 C ATOM 572 CD1 TYR A 40 -5.247 4.391 -3.539 1.00 0.49 C ATOM 573 CD2 TYR A 40 -7.474 4.425 -4.382 1.00 0.46 C ATOM 574 CE1 TYR A 40 -4.933 3.361 -4.401 1.00 0.52 C ATOM 575 CE2 TYR A 40 -7.167 3.390 -5.243 1.00 0.49 C ATOM 576 CZ TYR A 40 -5.867 2.841 -5.212 1.00 0.51 C ATOM 577 OH TYR A 40 -5.578 1.847 -6.123 1.00 0.58 O ATOM 578 OXT TYR A 40 -9.394 4.166 -0.927 1.00 1.15 O ATOM 0 H TYR A 40 -6.950 3.663 -1.010 1.00 0.30 H new ATOM 0 HA TYR A 40 -7.611 6.507 -0.614 1.00 0.39 H new ATOM 0 HB2 TYR A 40 -7.527 6.783 -3.103 1.00 0.46 H new ATOM 0 HB3 TYR A 40 -5.962 6.628 -2.329 1.00 0.46 H new ATOM 0 HD1 TYR A 40 -4.489 4.774 -2.871 1.00 0.49 H new ATOM 0 HD2 TYR A 40 -8.472 4.837 -4.384 1.00 0.46 H new ATOM 0 HE1 TYR A 40 -3.927 2.970 -4.423 1.00 0.52 H new ATOM 0 HE2 TYR A 40 -7.909 3.007 -5.928 1.00 0.49 H new ATOM 0 HH TYR A 40 -5.639 0.973 -5.684 1.00 0.58 H new TER 588 TYR A 40