USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 270 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 Single : A 1 GLY N :NH3+ -117:sc= -0.186 (180deg=-0.747) USER MOD Single : A 5 ASN : amide:sc= -0.323 X(o=-0.32,f=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= -1.6 K(o=-1.6,f=-2.6!) USER MOD Single : A 16 HIS : no HD1:sc= -1.65 X(o=-1.6,f=-2) USER MOD Single : A 17 ASN :FLIP amide:sc= -0.37 F(o=-1.4,f=-0.37) USER MOD Single : A 18 HIS : no HE2:sc= -1.15 K(o=-1.1,f=-2.4!) USER MOD Single : A 20 LYS NZ :NH3+ -153:sc= -0.205 (180deg=-0.906) USER MOD Single : A 21 SER OG : rot 130:sc= 1.19 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+ 164:sc= 0 (180deg=-0.228) USER MOD Single : A 29 TYR OH : rot 180:sc= -0.02 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= -1.02 (180deg=-1.02) USER MOD Single : A 38 LYS NZ :NH3+ -158:sc= 0.00351 (180deg=0) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.342 -0.589 -5.146 1.00 0.00 N ATOM 2 CA GLY A 1 5.118 0.861 -5.402 1.00 0.00 C ATOM 3 C GLY A 1 3.880 1.390 -4.703 1.00 0.00 C ATOM 4 O GLY A 1 3.441 0.834 -3.698 1.00 0.00 O ATOM 0 H1 GLY A 1 6.241 -0.717 -4.638 1.00 0.00 H new ATOM 0 H2 GLY A 1 4.562 -0.964 -4.570 1.00 0.00 H new ATOM 0 H3 GLY A 1 5.380 -1.100 -6.051 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.989 1.424 -5.067 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.024 1.027 -6.475 1.00 0.00 H new ATOM 10 N PHE A 2 3.317 2.468 -5.238 1.00 0.00 N ATOM 11 CA PHE A 2 2.122 3.074 -4.663 1.00 0.00 C ATOM 12 C PHE A 2 2.363 3.491 -3.213 1.00 0.00 C ATOM 13 O PHE A 2 1.433 3.530 -2.408 1.00 0.00 O ATOM 14 CB PHE A 2 0.945 2.100 -4.735 1.00 0.00 C ATOM 15 CG PHE A 2 0.604 1.673 -6.135 1.00 0.00 C ATOM 16 CD1 PHE A 2 1.279 0.623 -6.737 1.00 0.00 C ATOM 17 CD2 PHE A 2 -0.393 2.321 -6.849 1.00 0.00 C ATOM 18 CE1 PHE A 2 0.967 0.228 -8.025 1.00 0.00 C ATOM 19 CE2 PHE A 2 -0.709 1.930 -8.136 1.00 0.00 C ATOM 20 CZ PHE A 2 -0.029 0.882 -8.724 1.00 0.00 C ATOM 0 H PHE A 2 3.670 2.941 -6.070 1.00 0.00 H new ATOM 0 HA PHE A 2 1.884 3.965 -5.243 1.00 0.00 H new ATOM 0 HB2 PHE A 2 1.178 1.216 -4.141 1.00 0.00 H new ATOM 0 HB3 PHE A 2 0.070 2.566 -4.283 1.00 0.00 H new ATOM 0 HD1 PHE A 2 2.057 0.107 -6.194 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -0.929 3.141 -6.394 1.00 0.00 H new ATOM 0 HE1 PHE A 2 1.501 -0.591 -8.484 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -1.487 2.444 -8.681 1.00 0.00 H new ATOM 0 HZ PHE A 2 -0.276 0.574 -9.729 1.00 0.00 H new ATOM 30 N GLY A 3 3.614 3.800 -2.890 1.00 0.00 N ATOM 31 CA GLY A 3 3.950 4.209 -1.538 1.00 0.00 C ATOM 32 C GLY A 3 5.217 3.548 -1.029 1.00 0.00 C ATOM 33 O GLY A 3 5.981 4.153 -0.278 1.00 0.00 O ATOM 0 H GLY A 3 4.401 3.775 -3.539 1.00 0.00 H new ATOM 0 HA2 GLY A 3 4.072 5.292 -1.509 1.00 0.00 H new ATOM 0 HA3 GLY A 3 3.123 3.964 -0.872 1.00 0.00 H new ATOM 37 N CYS A 4 5.437 2.302 -1.438 1.00 0.00 N ATOM 38 CA CYS A 4 6.618 1.558 -1.019 1.00 0.00 C ATOM 39 C CYS A 4 7.685 1.575 -2.109 1.00 0.00 C ATOM 40 O CYS A 4 7.529 0.945 -3.155 1.00 0.00 O ATOM 41 CB CYS A 4 6.237 0.114 -0.677 1.00 0.00 C ATOM 42 SG CYS A 4 6.602 -0.364 1.042 1.00 0.00 S ATOM 0 H CYS A 4 4.813 1.787 -2.059 1.00 0.00 H new ATOM 0 HA CYS A 4 7.028 2.038 -0.131 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.172 -0.023 -0.862 1.00 0.00 H new ATOM 0 HB3 CYS A 4 6.767 -0.560 -1.350 1.00 0.00 H new ATOM 47 N ASN A 5 8.770 2.301 -1.858 1.00 0.00 N ATOM 48 CA ASN A 5 9.862 2.401 -2.821 1.00 0.00 C ATOM 49 C ASN A 5 10.828 1.228 -2.675 1.00 0.00 C ATOM 50 O ASN A 5 11.295 0.670 -3.667 1.00 0.00 O ATOM 51 CB ASN A 5 10.613 3.721 -2.639 1.00 0.00 C ATOM 52 CG ASN A 5 9.691 4.922 -2.696 1.00 0.00 C ATOM 53 OD1 ASN A 5 9.523 5.541 -3.746 1.00 0.00 O ATOM 54 ND2 ASN A 5 9.086 5.258 -1.562 1.00 0.00 N ATOM 0 H ASN A 5 8.917 2.828 -0.997 1.00 0.00 H new ATOM 0 HA ASN A 5 9.432 2.371 -3.822 1.00 0.00 H new ATOM 0 HB2 ASN A 5 11.133 3.711 -1.681 1.00 0.00 H new ATOM 0 HB3 ASN A 5 11.374 3.813 -3.414 1.00 0.00 H new ATOM 0 HD21 ASN A 5 8.453 6.058 -1.539 1.00 0.00 H new ATOM 0 HD22 ASN A 5 9.254 4.716 -0.714 1.00 0.00 H new ATOM 61 N GLY A 6 11.123 0.860 -1.432 1.00 0.00 N ATOM 62 CA GLY A 6 12.030 -0.244 -1.185 1.00 0.00 C ATOM 63 C GLY A 6 12.900 -0.022 0.041 1.00 0.00 C ATOM 64 O GLY A 6 12.489 0.658 0.981 1.00 0.00 O ATOM 0 H GLY A 6 10.751 1.306 -0.594 1.00 0.00 H new ATOM 0 HA2 GLY A 6 11.454 -1.161 -1.056 1.00 0.00 H new ATOM 0 HA3 GLY A 6 12.668 -0.388 -2.057 1.00 0.00 H new ATOM 68 N PRO A 7 14.116 -0.594 0.059 1.00 0.00 N ATOM 69 CA PRO A 7 15.043 -0.456 1.190 1.00 0.00 C ATOM 70 C PRO A 7 15.484 0.989 1.421 1.00 0.00 C ATOM 71 O PRO A 7 16.053 1.311 2.465 1.00 0.00 O ATOM 72 CB PRO A 7 16.247 -1.317 0.783 1.00 0.00 C ATOM 73 CG PRO A 7 15.746 -2.208 -0.302 1.00 0.00 C ATOM 74 CD PRO A 7 14.682 -1.425 -1.015 1.00 0.00 C ATOM 0 HA PRO A 7 14.576 -0.764 2.125 1.00 0.00 H new ATOM 0 HB2 PRO A 7 17.073 -0.698 0.433 1.00 0.00 H new ATOM 0 HB3 PRO A 7 16.619 -1.897 1.628 1.00 0.00 H new ATOM 0 HG2 PRO A 7 16.550 -2.485 -0.983 1.00 0.00 H new ATOM 0 HG3 PRO A 7 15.342 -3.134 0.107 1.00 0.00 H new ATOM 0 HD2 PRO A 7 15.097 -0.818 -1.820 1.00 0.00 H new ATOM 0 HD3 PRO A 7 13.931 -2.076 -1.461 1.00 0.00 H new ATOM 82 N TRP A 8 15.222 1.857 0.448 1.00 0.00 N ATOM 83 CA TRP A 8 15.601 3.264 0.561 1.00 0.00 C ATOM 84 C TRP A 8 14.446 4.106 1.096 1.00 0.00 C ATOM 85 O TRP A 8 14.663 5.126 1.750 1.00 0.00 O ATOM 86 CB TRP A 8 16.067 3.817 -0.792 1.00 0.00 C ATOM 87 CG TRP A 8 15.353 3.226 -1.969 1.00 0.00 C ATOM 88 CD1 TRP A 8 14.039 3.393 -2.301 1.00 0.00 C ATOM 89 CD2 TRP A 8 15.914 2.370 -2.969 1.00 0.00 C ATOM 90 NE1 TRP A 8 13.750 2.693 -3.448 1.00 0.00 N ATOM 91 CE2 TRP A 8 14.885 2.056 -3.878 1.00 0.00 C ATOM 92 CE3 TRP A 8 17.189 1.839 -3.187 1.00 0.00 C ATOM 93 CZ2 TRP A 8 15.092 1.236 -4.983 1.00 0.00 C ATOM 94 CZ3 TRP A 8 17.393 1.024 -4.285 1.00 0.00 C ATOM 95 CH2 TRP A 8 16.350 0.730 -5.171 1.00 0.00 C ATOM 0 H TRP A 8 14.751 1.614 -0.424 1.00 0.00 H new ATOM 0 HA TRP A 8 16.428 3.323 1.268 1.00 0.00 H new ATOM 0 HB2 TRP A 8 15.926 4.898 -0.799 1.00 0.00 H new ATOM 0 HB3 TRP A 8 17.136 3.634 -0.899 1.00 0.00 H new ATOM 0 HD1 TRP A 8 13.331 3.988 -1.744 1.00 0.00 H new ATOM 0 HE1 TRP A 8 12.839 2.654 -3.905 1.00 0.00 H new ATOM 0 HE3 TRP A 8 18.000 2.062 -2.510 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 14.289 1.007 -5.668 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 18.373 0.607 -4.462 1.00 0.00 H new ATOM 0 HH2 TRP A 8 16.542 0.091 -6.020 1.00 0.00 H new ATOM 106 N ASP A 9 13.220 3.677 0.815 1.00 0.00 N ATOM 107 CA ASP A 9 12.037 4.397 1.273 1.00 0.00 C ATOM 108 C ASP A 9 10.810 3.493 1.272 1.00 0.00 C ATOM 109 O ASP A 9 10.694 2.588 0.447 1.00 0.00 O ATOM 110 CB ASP A 9 11.784 5.618 0.386 1.00 0.00 C ATOM 111 CG ASP A 9 12.529 6.848 0.869 1.00 0.00 C ATOM 112 OD1 ASP A 9 12.837 6.920 2.077 1.00 0.00 O ATOM 113 OD2 ASP A 9 12.803 7.740 0.038 1.00 0.00 O ATOM 0 H ASP A 9 13.020 2.836 0.273 1.00 0.00 H new ATOM 0 HA ASP A 9 12.219 4.727 2.296 1.00 0.00 H new ATOM 0 HB2 ASP A 9 12.088 5.391 -0.636 1.00 0.00 H new ATOM 0 HB3 ASP A 9 10.715 5.830 0.361 1.00 0.00 H new ATOM 118 N GLU A 10 9.895 3.744 2.205 1.00 0.00 N ATOM 119 CA GLU A 10 8.676 2.952 2.311 1.00 0.00 C ATOM 120 C GLU A 10 7.766 3.492 3.411 1.00 0.00 C ATOM 121 O GLU A 10 8.141 3.516 4.584 1.00 0.00 O ATOM 122 CB GLU A 10 9.017 1.487 2.591 1.00 0.00 C ATOM 123 CG GLU A 10 10.000 1.298 3.735 1.00 0.00 C ATOM 124 CD GLU A 10 11.032 0.226 3.443 1.00 0.00 C ATOM 125 OE1 GLU A 10 10.754 -0.649 2.596 1.00 0.00 O ATOM 126 OE2 GLU A 10 12.117 0.261 4.061 1.00 0.00 O ATOM 0 H GLU A 10 9.976 4.489 2.897 1.00 0.00 H new ATOM 0 HA GLU A 10 8.147 3.021 1.361 1.00 0.00 H new ATOM 0 HB2 GLU A 10 8.099 0.946 2.819 1.00 0.00 H new ATOM 0 HB3 GLU A 10 9.433 1.041 1.688 1.00 0.00 H new ATOM 0 HG2 GLU A 10 10.508 2.242 3.933 1.00 0.00 H new ATOM 0 HG3 GLU A 10 9.453 1.034 4.640 1.00 0.00 H new ATOM 133 N ASP A 11 6.570 3.921 3.024 1.00 0.00 N ATOM 134 CA ASP A 11 5.604 4.459 3.975 1.00 0.00 C ATOM 135 C ASP A 11 4.411 3.519 4.124 1.00 0.00 C ATOM 136 O ASP A 11 4.144 2.698 3.246 1.00 0.00 O ATOM 137 CB ASP A 11 5.128 5.841 3.525 1.00 0.00 C ATOM 138 CG ASP A 11 4.956 6.801 4.686 1.00 0.00 C ATOM 139 OD1 ASP A 11 5.859 6.860 5.547 1.00 0.00 O ATOM 140 OD2 ASP A 11 3.918 7.495 4.735 1.00 0.00 O ATOM 0 H ASP A 11 6.246 3.907 2.057 1.00 0.00 H new ATOM 0 HA ASP A 11 6.095 4.552 4.944 1.00 0.00 H new ATOM 0 HB2 ASP A 11 5.845 6.256 2.817 1.00 0.00 H new ATOM 0 HB3 ASP A 11 4.180 5.741 2.996 1.00 0.00 H new ATOM 145 N ASP A 12 3.700 3.643 5.238 1.00 0.00 N ATOM 146 CA ASP A 12 2.536 2.801 5.497 1.00 0.00 C ATOM 147 C ASP A 12 1.244 3.532 5.152 1.00 0.00 C ATOM 148 O ASP A 12 0.254 2.913 4.761 1.00 0.00 O ATOM 149 CB ASP A 12 2.513 2.364 6.963 1.00 0.00 C ATOM 150 CG ASP A 12 2.487 3.541 7.918 1.00 0.00 C ATOM 151 OD1 ASP A 12 3.322 4.456 7.755 1.00 0.00 O ATOM 152 OD2 ASP A 12 1.632 3.548 8.828 1.00 0.00 O ATOM 0 H ASP A 12 3.907 4.316 5.976 1.00 0.00 H new ATOM 0 HA ASP A 12 2.611 1.918 4.862 1.00 0.00 H new ATOM 0 HB2 ASP A 12 1.638 1.738 7.139 1.00 0.00 H new ATOM 0 HB3 ASP A 12 3.390 1.751 7.170 1.00 0.00 H new ATOM 157 N MET A 13 1.255 4.853 5.302 1.00 0.00 N ATOM 158 CA MET A 13 0.081 5.665 5.006 1.00 0.00 C ATOM 159 C MET A 13 -0.015 5.970 3.514 1.00 0.00 C ATOM 160 O MET A 13 -1.109 6.124 2.972 1.00 0.00 O ATOM 161 CB MET A 13 0.122 6.970 5.804 1.00 0.00 C ATOM 162 CG MET A 13 -1.245 7.600 6.010 1.00 0.00 C ATOM 163 SD MET A 13 -1.413 8.384 7.625 1.00 0.00 S ATOM 164 CE MET A 13 -2.540 7.252 8.436 1.00 0.00 C ATOM 0 H MET A 13 2.064 5.383 5.627 1.00 0.00 H new ATOM 0 HA MET A 13 -0.802 5.096 5.297 1.00 0.00 H new ATOM 0 HB2 MET A 13 0.574 6.777 6.777 1.00 0.00 H new ATOM 0 HB3 MET A 13 0.767 7.682 5.288 1.00 0.00 H new ATOM 0 HG2 MET A 13 -1.420 8.342 5.231 1.00 0.00 H new ATOM 0 HG3 MET A 13 -2.014 6.835 5.900 1.00 0.00 H new ATOM 0 HE1 MET A 13 -2.742 7.602 9.448 1.00 0.00 H new ATOM 0 HE2 MET A 13 -3.474 7.204 7.876 1.00 0.00 H new ATOM 0 HE3 MET A 13 -2.091 6.260 8.478 1.00 0.00 H new ATOM 174 N GLN A 14 1.137 6.056 2.855 1.00 0.00 N ATOM 175 CA GLN A 14 1.179 6.342 1.424 1.00 0.00 C ATOM 176 C GLN A 14 0.396 5.297 0.638 1.00 0.00 C ATOM 177 O GLN A 14 -0.188 5.597 -0.404 1.00 0.00 O ATOM 178 CB GLN A 14 2.627 6.390 0.933 1.00 0.00 C ATOM 179 CG GLN A 14 2.803 7.161 -0.366 1.00 0.00 C ATOM 180 CD GLN A 14 4.225 7.650 -0.565 1.00 0.00 C ATOM 181 OE1 GLN A 14 4.845 7.385 -1.595 1.00 0.00 O ATOM 182 NE2 GLN A 14 4.747 8.370 0.421 1.00 0.00 N ATOM 0 H GLN A 14 2.052 5.932 3.288 1.00 0.00 H new ATOM 0 HA GLN A 14 0.716 7.315 1.260 1.00 0.00 H new ATOM 0 HB2 GLN A 14 3.248 6.846 1.704 1.00 0.00 H new ATOM 0 HB3 GLN A 14 2.989 5.371 0.793 1.00 0.00 H new ATOM 0 HG2 GLN A 14 2.521 6.523 -1.204 1.00 0.00 H new ATOM 0 HG3 GLN A 14 2.125 8.014 -0.373 1.00 0.00 H new ATOM 0 HE21 GLN A 14 4.196 8.565 1.257 1.00 0.00 H new ATOM 0 HE22 GLN A 14 5.699 8.728 0.342 1.00 0.00 H new ATOM 191 N CYS A 15 0.387 4.067 1.144 1.00 0.00 N ATOM 192 CA CYS A 15 -0.327 2.977 0.490 1.00 0.00 C ATOM 193 C CYS A 15 -1.752 2.868 1.023 1.00 0.00 C ATOM 194 O CYS A 15 -2.680 2.545 0.282 1.00 0.00 O ATOM 195 CB CYS A 15 0.411 1.654 0.706 1.00 0.00 C ATOM 196 SG CYS A 15 1.752 1.347 -0.489 1.00 0.00 S ATOM 0 H CYS A 15 0.866 3.801 2.004 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.370 3.191 -0.578 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.827 1.643 1.713 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.307 0.836 0.648 1.00 0.00 H new ATOM 201 N HIS A 16 -1.916 3.142 2.312 1.00 0.00 N ATOM 202 CA HIS A 16 -3.227 3.078 2.949 1.00 0.00 C ATOM 203 C HIS A 16 -4.172 4.118 2.358 1.00 0.00 C ATOM 204 O HIS A 16 -5.316 3.813 2.024 1.00 0.00 O ATOM 205 CB HIS A 16 -3.093 3.292 4.458 1.00 0.00 C ATOM 206 CG HIS A 16 -4.283 2.826 5.237 1.00 0.00 C ATOM 207 ND1 HIS A 16 -5.080 1.775 4.836 1.00 0.00 N ATOM 208 CD2 HIS A 16 -4.810 3.274 6.400 1.00 0.00 C ATOM 209 CE1 HIS A 16 -6.047 1.598 5.719 1.00 0.00 C ATOM 210 NE2 HIS A 16 -5.906 2.494 6.677 1.00 0.00 N ATOM 0 H HIS A 16 -1.157 3.411 2.938 1.00 0.00 H new ATOM 0 HA HIS A 16 -3.645 2.089 2.764 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -2.207 2.766 4.814 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -2.934 4.352 4.653 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -4.438 4.092 6.999 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -6.821 0.847 5.666 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -6.513 2.592 7.491 1.00 0.00 H new ATOM 219 N ASN A 17 -3.686 5.349 2.233 1.00 0.00 N ATOM 220 CA ASN A 17 -4.486 6.438 1.684 1.00 0.00 C ATOM 221 C ASN A 17 -5.003 6.094 0.289 1.00 0.00 C ATOM 222 O ASN A 17 -6.045 6.591 -0.135 1.00 0.00 O ATOM 223 CB ASN A 17 -3.662 7.726 1.629 1.00 0.00 C ATOM 224 CG ASN A 17 -3.859 8.593 2.858 1.00 0.00 C ATOM 225 OD1 ASN A 17 -3.454 8.081 4.014 1.00 0.00 O flip ATOM 226 ND2 ASN A 17 -4.371 9.709 2.769 1.00 0.00 N flip ATOM 0 H ASN A 17 -2.740 5.617 2.505 1.00 0.00 H new ATOM 0 HA ASN A 17 -5.343 6.587 2.340 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -2.606 7.474 1.531 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -3.938 8.293 0.740 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.668 10.063 1.860 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -4.498 10.280 3.605 1.00 0.00 H new ATOM 233 N HIS A 18 -4.265 5.247 -0.420 1.00 0.00 N ATOM 234 CA HIS A 18 -4.649 4.843 -1.770 1.00 0.00 C ATOM 235 C HIS A 18 -5.658 3.697 -1.736 1.00 0.00 C ATOM 236 O HIS A 18 -6.428 3.510 -2.679 1.00 0.00 O ATOM 237 CB HIS A 18 -3.413 4.423 -2.567 1.00 0.00 C ATOM 238 CG HIS A 18 -3.714 4.039 -3.983 1.00 0.00 C ATOM 239 ND1 HIS A 18 -4.886 4.385 -4.624 1.00 0.00 N ATOM 240 CD2 HIS A 18 -2.988 3.335 -4.884 1.00 0.00 C ATOM 241 CE1 HIS A 18 -4.867 3.908 -5.856 1.00 0.00 C ATOM 242 NE2 HIS A 18 -3.728 3.268 -6.039 1.00 0.00 N ATOM 0 H HIS A 18 -3.398 4.827 -0.084 1.00 0.00 H new ATOM 0 HA HIS A 18 -5.118 5.698 -2.256 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.695 5.243 -2.567 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -2.936 3.581 -2.065 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -5.647 4.924 -4.212 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -2.010 2.906 -4.724 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -5.651 4.023 -6.589 1.00 0.00 H new ATOM 251 N CYS A 19 -5.647 2.930 -0.650 1.00 0.00 N ATOM 252 CA CYS A 19 -6.559 1.801 -0.504 1.00 0.00 C ATOM 253 C CYS A 19 -7.964 2.271 -0.137 1.00 0.00 C ATOM 254 O CYS A 19 -8.884 2.199 -0.950 1.00 0.00 O ATOM 255 CB CYS A 19 -6.035 0.834 0.559 1.00 0.00 C ATOM 256 SG CYS A 19 -6.545 -0.894 0.304 1.00 0.00 S ATOM 0 H CYS A 19 -5.018 3.069 0.140 1.00 0.00 H new ATOM 0 HA CYS A 19 -6.613 1.285 -1.463 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.946 0.882 0.574 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -6.382 1.164 1.538 1.00 0.00 H new ATOM 261 N LYS A 20 -8.122 2.747 1.095 1.00 0.00 N ATOM 262 CA LYS A 20 -9.417 3.224 1.572 1.00 0.00 C ATOM 263 C LYS A 20 -9.990 4.299 0.649 1.00 0.00 C ATOM 264 O LYS A 20 -11.200 4.516 0.615 1.00 0.00 O ATOM 265 CB LYS A 20 -9.291 3.772 2.996 1.00 0.00 C ATOM 266 CG LYS A 20 -8.109 4.708 3.190 1.00 0.00 C ATOM 267 CD LYS A 20 -7.429 4.482 4.531 1.00 0.00 C ATOM 268 CE LYS A 20 -7.721 5.614 5.503 1.00 0.00 C ATOM 269 NZ LYS A 20 -7.289 6.934 4.965 1.00 0.00 N ATOM 0 H LYS A 20 -7.370 2.813 1.781 1.00 0.00 H new ATOM 0 HA LYS A 20 -10.103 2.377 1.573 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -10.208 4.301 3.254 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -9.199 2.937 3.690 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -7.389 4.556 2.386 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -8.448 5.742 3.123 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -7.769 3.538 4.958 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -6.352 4.396 4.384 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -8.789 5.642 5.718 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -7.211 5.422 6.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -7.070 7.576 5.754 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.441 6.808 4.376 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -8.053 7.341 4.389 1.00 0.00 H new ATOM 283 N SER A 21 -9.115 4.967 -0.099 1.00 0.00 N ATOM 284 CA SER A 21 -9.544 6.017 -1.018 1.00 0.00 C ATOM 285 C SER A 21 -10.535 5.474 -2.044 1.00 0.00 C ATOM 286 O SER A 21 -11.420 6.193 -2.506 1.00 0.00 O ATOM 287 CB SER A 21 -8.335 6.625 -1.731 1.00 0.00 C ATOM 288 OG SER A 21 -7.942 7.842 -1.119 1.00 0.00 O ATOM 0 H SER A 21 -8.109 4.801 -0.087 1.00 0.00 H new ATOM 0 HA SER A 21 -10.042 6.792 -0.436 1.00 0.00 H new ATOM 0 HB2 SER A 21 -7.504 5.919 -1.712 1.00 0.00 H new ATOM 0 HB3 SER A 21 -8.578 6.803 -2.779 1.00 0.00 H new ATOM 0 HG SER A 21 -6.979 7.821 -0.937 1.00 0.00 H new ATOM 294 N ILE A 22 -10.380 4.202 -2.396 1.00 0.00 N ATOM 295 CA ILE A 22 -11.261 3.565 -3.367 1.00 0.00 C ATOM 296 C ILE A 22 -12.615 3.238 -2.747 1.00 0.00 C ATOM 297 O ILE A 22 -12.742 3.135 -1.526 1.00 0.00 O ATOM 298 CB ILE A 22 -10.642 2.271 -3.928 1.00 0.00 C ATOM 299 CG1 ILE A 22 -9.206 2.522 -4.390 1.00 0.00 C ATOM 300 CG2 ILE A 22 -11.485 1.733 -5.074 1.00 0.00 C ATOM 301 CD1 ILE A 22 -8.406 1.253 -4.593 1.00 0.00 C ATOM 0 H ILE A 22 -9.652 3.592 -2.023 1.00 0.00 H new ATOM 0 HA ILE A 22 -11.397 4.276 -4.182 1.00 0.00 H new ATOM 0 HB ILE A 22 -10.622 1.524 -3.134 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -9.226 3.083 -5.325 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -8.700 3.147 -3.654 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -11.034 0.819 -5.459 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -12.492 1.518 -4.715 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -11.534 2.476 -5.870 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -7.398 1.507 -4.920 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -8.355 0.701 -3.654 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -8.889 0.636 -5.351 1.00 0.00 H new ATOM 313 N LYS A 23 -13.626 3.076 -3.596 1.00 0.00 N ATOM 314 CA LYS A 23 -14.971 2.759 -3.130 1.00 0.00 C ATOM 315 C LYS A 23 -15.163 1.251 -3.011 1.00 0.00 C ATOM 316 O LYS A 23 -15.666 0.605 -3.930 1.00 0.00 O ATOM 317 CB LYS A 23 -16.015 3.344 -4.083 1.00 0.00 C ATOM 318 CG LYS A 23 -15.899 4.849 -4.262 1.00 0.00 C ATOM 319 CD LYS A 23 -17.014 5.392 -5.142 1.00 0.00 C ATOM 320 CE LYS A 23 -17.460 6.772 -4.687 1.00 0.00 C ATOM 321 NZ LYS A 23 -18.670 6.710 -3.822 1.00 0.00 N ATOM 0 H LYS A 23 -13.539 3.159 -4.609 1.00 0.00 H new ATOM 0 HA LYS A 23 -15.101 3.203 -2.143 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -15.917 2.862 -5.056 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -17.011 3.107 -3.708 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -15.933 5.336 -3.288 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -14.933 5.091 -4.706 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -16.672 5.441 -6.176 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -17.863 4.708 -5.119 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -16.649 7.254 -4.141 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -17.669 7.391 -5.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -18.940 7.672 -3.534 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -19.452 6.274 -4.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -18.464 6.141 -2.977 1.00 0.00 H new ATOM 335 N GLY A 24 -14.759 0.697 -1.873 1.00 0.00 N ATOM 336 CA GLY A 24 -14.895 -0.731 -1.655 1.00 0.00 C ATOM 337 C GLY A 24 -13.737 -1.311 -0.865 1.00 0.00 C ATOM 338 O GLY A 24 -13.894 -2.308 -0.161 1.00 0.00 O ATOM 0 H GLY A 24 -14.340 1.211 -1.098 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -15.827 -0.927 -1.125 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -14.964 -1.237 -2.618 1.00 0.00 H new ATOM 342 N TYR A 25 -12.571 -0.683 -0.981 1.00 0.00 N ATOM 343 CA TYR A 25 -11.382 -1.142 -0.273 1.00 0.00 C ATOM 344 C TYR A 25 -11.391 -0.652 1.172 1.00 0.00 C ATOM 345 O TYR A 25 -12.238 0.152 1.560 1.00 0.00 O ATOM 346 CB TYR A 25 -10.116 -0.650 -0.979 1.00 0.00 C ATOM 347 CG TYR A 25 -9.841 -1.338 -2.298 1.00 0.00 C ATOM 348 CD1 TYR A 25 -10.810 -1.395 -3.294 1.00 0.00 C ATOM 349 CD2 TYR A 25 -8.610 -1.929 -2.548 1.00 0.00 C ATOM 350 CE1 TYR A 25 -10.557 -2.021 -4.499 1.00 0.00 C ATOM 351 CE2 TYR A 25 -8.350 -2.557 -3.751 1.00 0.00 C ATOM 352 CZ TYR A 25 -9.326 -2.600 -4.723 1.00 0.00 C ATOM 353 OH TYR A 25 -9.070 -3.224 -5.922 1.00 0.00 O ATOM 0 H TYR A 25 -12.425 0.145 -1.559 1.00 0.00 H new ATOM 0 HA TYR A 25 -11.388 -2.232 -0.273 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -10.202 0.423 -1.151 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -9.262 -0.799 -0.318 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -11.776 -0.943 -3.123 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -7.842 -1.897 -1.789 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -11.320 -2.057 -5.262 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -7.387 -3.012 -3.929 1.00 0.00 H new ATOM 0 HH TYR A 25 -8.156 -3.578 -5.918 1.00 0.00 H new ATOM 363 N LYS A 26 -10.443 -1.141 1.964 1.00 0.00 N ATOM 364 CA LYS A 26 -10.340 -0.751 3.365 1.00 0.00 C ATOM 365 C LYS A 26 -8.916 -0.326 3.705 1.00 0.00 C ATOM 366 O LYS A 26 -8.686 0.788 4.178 1.00 0.00 O ATOM 367 CB LYS A 26 -10.769 -1.907 4.271 1.00 0.00 C ATOM 368 CG LYS A 26 -12.277 -2.063 4.385 1.00 0.00 C ATOM 369 CD LYS A 26 -12.650 -3.293 5.196 1.00 0.00 C ATOM 370 CE LYS A 26 -12.907 -4.494 4.300 1.00 0.00 C ATOM 371 NZ LYS A 26 -11.679 -5.315 4.107 1.00 0.00 N ATOM 0 H LYS A 26 -9.735 -1.809 1.659 1.00 0.00 H new ATOM 0 HA LYS A 26 -11.004 0.097 3.531 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -10.344 -2.835 3.888 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -10.352 -1.752 5.266 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -12.701 -1.175 4.853 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -12.713 -2.137 3.389 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -11.848 -3.525 5.896 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -13.540 -3.083 5.789 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -13.692 -5.112 4.737 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -13.272 -4.153 3.331 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -11.941 -6.248 3.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -11.043 -4.836 3.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -11.194 -5.435 5.019 1.00 0.00 H new ATOM 385 N GLY A 27 -7.963 -1.218 3.455 1.00 0.00 N ATOM 386 CA GLY A 27 -6.573 -0.917 3.737 1.00 0.00 C ATOM 387 C GLY A 27 -5.630 -1.944 3.140 1.00 0.00 C ATOM 388 O GLY A 27 -6.061 -3.012 2.706 1.00 0.00 O ATOM 0 H GLY A 27 -8.129 -2.144 3.062 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -6.330 0.069 3.342 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -6.424 -0.874 4.816 1.00 0.00 H new ATOM 392 N GLY A 28 -4.341 -1.620 3.114 1.00 0.00 N ATOM 393 CA GLY A 28 -3.361 -2.536 2.559 1.00 0.00 C ATOM 394 C GLY A 28 -2.053 -2.525 3.326 1.00 0.00 C ATOM 395 O GLY A 28 -1.993 -2.047 4.459 1.00 0.00 O ATOM 0 H GLY A 28 -3.958 -0.742 3.466 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -3.771 -3.546 2.561 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -3.170 -2.272 1.519 1.00 0.00 H new ATOM 399 N TYR A 29 -1.002 -3.055 2.707 1.00 0.00 N ATOM 400 CA TYR A 29 0.311 -3.103 3.339 1.00 0.00 C ATOM 401 C TYR A 29 1.412 -3.301 2.299 1.00 0.00 C ATOM 402 O TYR A 29 1.137 -3.454 1.111 1.00 0.00 O ATOM 403 CB TYR A 29 0.353 -4.224 4.387 1.00 0.00 C ATOM 404 CG TYR A 29 0.616 -5.607 3.822 1.00 0.00 C ATOM 405 CD1 TYR A 29 0.136 -5.976 2.568 1.00 0.00 C ATOM 406 CD2 TYR A 29 1.343 -6.542 4.545 1.00 0.00 C ATOM 407 CE1 TYR A 29 0.378 -7.237 2.057 1.00 0.00 C ATOM 408 CE2 TYR A 29 1.588 -7.805 4.040 1.00 0.00 C ATOM 409 CZ TYR A 29 1.103 -8.147 2.796 1.00 0.00 C ATOM 410 OH TYR A 29 1.343 -9.404 2.290 1.00 0.00 O ATOM 0 H TYR A 29 -1.035 -3.456 1.770 1.00 0.00 H new ATOM 0 HA TYR A 29 0.487 -2.149 3.837 1.00 0.00 H new ATOM 0 HB2 TYR A 29 1.127 -3.991 5.118 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -0.596 -4.239 4.922 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.434 -5.266 1.986 1.00 0.00 H new ATOM 0 HD2 TYR A 29 1.724 -6.278 5.520 1.00 0.00 H new ATOM 0 HE1 TYR A 29 0.000 -7.508 1.082 1.00 0.00 H new ATOM 0 HE2 TYR A 29 2.156 -8.520 4.617 1.00 0.00 H new ATOM 0 HH TYR A 29 1.869 -9.921 2.935 1.00 0.00 H new ATOM 420 N CYS A 30 2.659 -3.299 2.759 1.00 0.00 N ATOM 421 CA CYS A 30 3.802 -3.480 1.871 1.00 0.00 C ATOM 422 C CYS A 30 4.251 -4.938 1.856 1.00 0.00 C ATOM 423 O CYS A 30 4.861 -5.419 2.811 1.00 0.00 O ATOM 424 CB CYS A 30 4.960 -2.580 2.307 1.00 0.00 C ATOM 425 SG CYS A 30 4.781 -0.838 1.807 1.00 0.00 S ATOM 0 H CYS A 30 2.904 -3.174 3.741 1.00 0.00 H new ATOM 0 HA CYS A 30 3.497 -3.202 0.862 1.00 0.00 H new ATOM 0 HB2 CYS A 30 5.053 -2.627 3.392 1.00 0.00 H new ATOM 0 HB3 CYS A 30 5.887 -2.973 1.890 1.00 0.00 H new ATOM 430 N ALA A 31 3.945 -5.636 0.767 1.00 0.00 N ATOM 431 CA ALA A 31 4.314 -7.040 0.630 1.00 0.00 C ATOM 432 C ALA A 31 5.549 -7.202 -0.252 1.00 0.00 C ATOM 433 O ALA A 31 6.103 -6.222 -0.752 1.00 0.00 O ATOM 434 CB ALA A 31 3.150 -7.837 0.061 1.00 0.00 C ATOM 0 H ALA A 31 3.442 -5.252 -0.033 1.00 0.00 H new ATOM 0 HA ALA A 31 4.556 -7.424 1.621 1.00 0.00 H new ATOM 0 HB1 ALA A 31 3.439 -8.884 -0.036 1.00 0.00 H new ATOM 0 HB2 ALA A 31 2.293 -7.758 0.730 1.00 0.00 H new ATOM 0 HB3 ALA A 31 2.883 -7.442 -0.919 1.00 0.00 H new ATOM 440 N LYS A 32 5.972 -8.449 -0.441 1.00 0.00 N ATOM 441 CA LYS A 32 7.139 -8.750 -1.264 1.00 0.00 C ATOM 442 C LYS A 32 8.410 -8.176 -0.644 1.00 0.00 C ATOM 443 O LYS A 32 9.329 -7.766 -1.354 1.00 0.00 O ATOM 444 CB LYS A 32 6.948 -8.200 -2.681 1.00 0.00 C ATOM 445 CG LYS A 32 6.966 -9.273 -3.757 1.00 0.00 C ATOM 446 CD LYS A 32 7.660 -8.787 -5.018 1.00 0.00 C ATOM 447 CE LYS A 32 7.229 -9.589 -6.236 1.00 0.00 C ATOM 448 NZ LYS A 32 5.781 -9.413 -6.533 1.00 0.00 N ATOM 0 H LYS A 32 5.522 -9.269 -0.034 1.00 0.00 H new ATOM 0 HA LYS A 32 7.244 -9.834 -1.316 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.000 -7.665 -2.729 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.735 -7.475 -2.889 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.475 -10.160 -3.379 1.00 0.00 H new ATOM 0 HG3 LYS A 32 5.944 -9.569 -3.994 1.00 0.00 H new ATOM 0 HD2 LYS A 32 7.433 -7.733 -5.176 1.00 0.00 H new ATOM 0 HD3 LYS A 32 8.740 -8.865 -4.893 1.00 0.00 H new ATOM 0 HE2 LYS A 32 7.817 -9.280 -7.100 1.00 0.00 H new ATOM 0 HE3 LYS A 32 7.439 -10.645 -6.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 5.527 -9.976 -7.370 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 5.218 -9.731 -5.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 5.584 -8.409 -6.719 1.00 0.00 H new ATOM 462 N GLY A 33 8.459 -8.153 0.684 1.00 0.00 N ATOM 463 CA GLY A 33 9.625 -7.630 1.374 1.00 0.00 C ATOM 464 C GLY A 33 9.605 -6.118 1.509 1.00 0.00 C ATOM 465 O GLY A 33 10.485 -5.537 2.144 1.00 0.00 O ATOM 0 H GLY A 33 7.713 -8.487 1.295 1.00 0.00 H new ATOM 0 HA2 GLY A 33 9.684 -8.077 2.366 1.00 0.00 H new ATOM 0 HA3 GLY A 33 10.524 -7.929 0.835 1.00 0.00 H new ATOM 469 N GLY A 34 8.601 -5.476 0.917 1.00 0.00 N ATOM 470 CA GLY A 34 8.499 -4.031 0.993 1.00 0.00 C ATOM 471 C GLY A 34 8.522 -3.362 -0.369 1.00 0.00 C ATOM 472 O GLY A 34 8.628 -2.140 -0.463 1.00 0.00 O ATOM 0 H GLY A 34 7.858 -5.931 0.387 1.00 0.00 H new ATOM 0 HA2 GLY A 34 7.576 -3.764 1.507 1.00 0.00 H new ATOM 0 HA3 GLY A 34 9.322 -3.645 1.595 1.00 0.00 H new ATOM 476 N PHE A 35 8.423 -4.160 -1.429 1.00 0.00 N ATOM 477 CA PHE A 35 8.435 -3.629 -2.787 1.00 0.00 C ATOM 478 C PHE A 35 7.019 -3.536 -3.352 1.00 0.00 C ATOM 479 O PHE A 35 6.712 -2.640 -4.137 1.00 0.00 O ATOM 480 CB PHE A 35 9.302 -4.507 -3.692 1.00 0.00 C ATOM 481 CG PHE A 35 10.659 -3.926 -3.971 1.00 0.00 C ATOM 482 CD1 PHE A 35 10.803 -2.857 -4.843 1.00 0.00 C ATOM 483 CD2 PHE A 35 11.790 -4.449 -3.365 1.00 0.00 C ATOM 484 CE1 PHE A 35 12.050 -2.322 -5.102 1.00 0.00 C ATOM 485 CE2 PHE A 35 13.039 -3.916 -3.621 1.00 0.00 C ATOM 486 CZ PHE A 35 13.169 -2.851 -4.491 1.00 0.00 C ATOM 0 H PHE A 35 8.334 -5.175 -1.373 1.00 0.00 H new ATOM 0 HA PHE A 35 8.857 -2.625 -2.753 1.00 0.00 H new ATOM 0 HB2 PHE A 35 9.423 -5.485 -3.227 1.00 0.00 H new ATOM 0 HB3 PHE A 35 8.782 -4.665 -4.637 1.00 0.00 H new ATOM 0 HD1 PHE A 35 9.931 -2.439 -5.324 1.00 0.00 H new ATOM 0 HD2 PHE A 35 11.694 -5.283 -2.685 1.00 0.00 H new ATOM 0 HE1 PHE A 35 12.149 -1.490 -5.783 1.00 0.00 H new ATOM 0 HE2 PHE A 35 13.913 -4.332 -3.141 1.00 0.00 H new ATOM 0 HZ PHE A 35 14.144 -2.433 -4.693 1.00 0.00 H new ATOM 496 N VAL A 36 6.165 -4.472 -2.953 1.00 0.00 N ATOM 497 CA VAL A 36 4.786 -4.498 -3.425 1.00 0.00 C ATOM 498 C VAL A 36 3.830 -3.920 -2.386 1.00 0.00 C ATOM 499 O VAL A 36 4.107 -3.944 -1.186 1.00 0.00 O ATOM 500 CB VAL A 36 4.339 -5.932 -3.772 1.00 0.00 C ATOM 501 CG1 VAL A 36 2.892 -5.952 -4.247 1.00 0.00 C ATOM 502 CG2 VAL A 36 5.258 -6.536 -4.824 1.00 0.00 C ATOM 0 H VAL A 36 6.403 -5.222 -2.304 1.00 0.00 H new ATOM 0 HA VAL A 36 4.752 -3.883 -4.324 1.00 0.00 H new ATOM 0 HB VAL A 36 4.404 -6.537 -2.867 1.00 0.00 H new ATOM 0 HG11 VAL A 36 2.601 -6.975 -4.485 1.00 0.00 H new ATOM 0 HG12 VAL A 36 2.245 -5.565 -3.460 1.00 0.00 H new ATOM 0 HG13 VAL A 36 2.792 -5.330 -5.137 1.00 0.00 H new ATOM 0 HG21 VAL A 36 4.928 -7.548 -5.057 1.00 0.00 H new ATOM 0 HG22 VAL A 36 5.227 -5.927 -5.727 1.00 0.00 H new ATOM 0 HG23 VAL A 36 6.278 -6.566 -4.442 1.00 0.00 H new ATOM 512 N CYS A 37 2.699 -3.412 -2.862 1.00 0.00 N ATOM 513 CA CYS A 37 1.685 -2.837 -1.989 1.00 0.00 C ATOM 514 C CYS A 37 0.293 -3.234 -2.471 1.00 0.00 C ATOM 515 O CYS A 37 -0.315 -2.540 -3.284 1.00 0.00 O ATOM 516 CB CYS A 37 1.816 -1.313 -1.950 1.00 0.00 C ATOM 517 SG CYS A 37 2.136 -0.637 -0.288 1.00 0.00 S ATOM 0 H CYS A 37 2.461 -3.387 -3.854 1.00 0.00 H new ATOM 0 HA CYS A 37 1.833 -3.223 -0.981 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.625 -1.011 -2.615 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.900 -0.870 -2.341 1.00 0.00 H new ATOM 522 N LYS A 38 -0.198 -4.363 -1.969 1.00 0.00 N ATOM 523 CA LYS A 38 -1.512 -4.862 -2.358 1.00 0.00 C ATOM 524 C LYS A 38 -2.585 -4.429 -1.365 1.00 0.00 C ATOM 525 O LYS A 38 -2.298 -3.759 -0.374 1.00 0.00 O ATOM 526 CB LYS A 38 -1.490 -6.390 -2.476 1.00 0.00 C ATOM 527 CG LYS A 38 -1.036 -7.104 -1.210 1.00 0.00 C ATOM 528 CD LYS A 38 -2.101 -7.055 -0.127 1.00 0.00 C ATOM 529 CE LYS A 38 -2.281 -8.406 0.548 1.00 0.00 C ATOM 530 NZ LYS A 38 -3.623 -8.988 0.275 1.00 0.00 N ATOM 0 H LYS A 38 0.293 -4.948 -1.293 1.00 0.00 H new ATOM 0 HA LYS A 38 -1.757 -4.433 -3.330 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -2.489 -6.738 -2.738 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -0.829 -6.671 -3.296 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -0.800 -8.143 -1.442 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -0.120 -6.644 -0.841 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -1.827 -6.309 0.619 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -3.048 -6.737 -0.563 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -1.510 -9.092 0.198 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -2.145 -8.295 1.624 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -3.856 -9.684 1.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -4.336 -8.231 0.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -3.616 -9.456 -0.654 1.00 0.00 H new ATOM 544 N CYS A 39 -3.825 -4.820 -1.644 1.00 0.00 N ATOM 545 CA CYS A 39 -4.949 -4.479 -0.781 1.00 0.00 C ATOM 546 C CYS A 39 -5.889 -5.670 -0.619 1.00 0.00 C ATOM 547 O CYS A 39 -5.598 -6.769 -1.092 1.00 0.00 O ATOM 548 CB CYS A 39 -5.714 -3.285 -1.357 1.00 0.00 C ATOM 549 SG CYS A 39 -5.061 -1.667 -0.842 1.00 0.00 S ATOM 0 H CYS A 39 -4.076 -5.374 -2.463 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.557 -4.212 0.200 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -5.692 -3.344 -2.445 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -6.759 -3.356 -1.055 1.00 0.00 H new ATOM 554 N TYR A 40 -7.014 -5.445 0.050 1.00 0.00 N ATOM 555 CA TYR A 40 -7.994 -6.503 0.272 1.00 0.00 C ATOM 556 C TYR A 40 -9.360 -5.916 0.609 1.00 0.00 C ATOM 557 O TYR A 40 -9.632 -4.772 0.188 1.00 0.00 O ATOM 558 CB TYR A 40 -7.530 -7.427 1.398 1.00 0.00 C ATOM 559 CG TYR A 40 -7.223 -6.703 2.690 1.00 0.00 C ATOM 560 CD1 TYR A 40 -6.008 -6.052 2.871 1.00 0.00 C ATOM 561 CD2 TYR A 40 -8.146 -6.670 3.726 1.00 0.00 C ATOM 562 CE1 TYR A 40 -5.723 -5.389 4.049 1.00 0.00 C ATOM 563 CE2 TYR A 40 -7.869 -6.008 4.908 1.00 0.00 C ATOM 564 CZ TYR A 40 -6.657 -5.369 5.064 1.00 0.00 C ATOM 565 OH TYR A 40 -6.377 -4.710 6.239 1.00 0.00 O ATOM 566 OXT TYR A 40 -10.148 -6.607 1.289 1.00 0.00 O ATOM 0 H TYR A 40 -7.270 -4.541 0.448 1.00 0.00 H new ATOM 0 HA TYR A 40 -8.084 -7.081 -0.648 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -8.302 -8.174 1.585 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -6.639 -7.964 1.072 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -5.275 -6.065 2.078 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -9.096 -7.170 3.607 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -4.774 -4.889 4.175 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -8.598 -5.992 5.705 1.00 0.00 H new ATOM 0 HH TYR A 40 -7.140 -4.791 6.849 1.00 0.00 H new TER 576 TYR A 40