USER MOD reduce.3.24.130724 H: found=0, std=0, add=263, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 263 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 10 SER OG : rot 9:sc= 0.657 USER MOD Set 1.2: A 13 SER OG : rot 180:sc= -0.156 USER MOD Single : A 1 LYS N :NH3+ -165:sc= -0.0322 (180deg=-0.261) USER MOD Single : A 1 LYS NZ :NH3+ -152:sc= -0.0467 (180deg=-0.909) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 164:sc= -0.0364 (180deg=-0.291) USER MOD Single : A 21 TYR OH : rot 160:sc= 1.24 USER MOD Single : A 24 SER OG : rot -19:sc= 0.469 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot -79:sc= 2.26 USER MOD Single : A 36 LYS NZ :NH3+ 165:sc= -0.0361 (180deg=-0.324) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -14.798 -3.759 -1.004 1.00 0.00 N ATOM 2 CA LYS A 1 -13.951 -2.685 -1.573 1.00 0.00 C ATOM 3 C LYS A 1 -12.556 -2.751 -0.971 1.00 0.00 C ATOM 4 O LYS A 1 -12.407 -2.630 0.243 1.00 0.00 O ATOM 5 CB LYS A 1 -14.579 -1.327 -1.237 1.00 0.00 C ATOM 6 CG LYS A 1 -15.958 -1.078 -1.837 1.00 0.00 C ATOM 7 CD LYS A 1 -15.921 -0.869 -3.350 1.00 0.00 C ATOM 8 CE LYS A 1 -14.917 0.201 -3.777 1.00 0.00 C ATOM 9 NZ LYS A 1 -14.939 1.412 -2.903 1.00 0.00 N ATOM 0 H1 LYS A 1 -15.651 -3.874 -1.588 1.00 0.00 H new ATOM 0 H2 LYS A 1 -14.264 -4.652 -0.991 1.00 0.00 H new ATOM 0 H3 LYS A 1 -15.074 -3.506 -0.034 1.00 0.00 H new ATOM 0 HA LYS A 1 -13.882 -2.812 -2.653 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -14.651 -1.238 -0.153 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -13.906 -0.540 -1.577 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -16.606 -1.924 -1.608 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -16.401 -0.201 -1.365 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -15.669 -1.812 -3.836 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -16.915 -0.587 -3.697 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -13.915 -0.227 -3.769 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -15.128 0.499 -4.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -14.639 2.242 -3.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -15.904 1.564 -2.545 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -14.290 1.274 -2.102 1.00 0.00 H new ATOM 25 N CYS A 2 -11.547 -2.929 -1.806 1.00 0.00 N ATOM 26 CA CYS A 2 -10.175 -2.980 -1.331 1.00 0.00 C ATOM 27 C CYS A 2 -9.201 -2.747 -2.470 1.00 0.00 C ATOM 28 O CYS A 2 -9.511 -3.005 -3.634 1.00 0.00 O ATOM 29 CB CYS A 2 -9.862 -4.297 -0.606 1.00 0.00 C ATOM 30 SG CYS A 2 -10.000 -5.800 -1.622 1.00 0.00 S ATOM 0 H CYS A 2 -11.651 -3.040 -2.815 1.00 0.00 H new ATOM 0 HA CYS A 2 -10.057 -2.177 -0.604 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -8.849 -4.240 -0.207 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -10.535 -4.392 0.246 1.00 0.00 H new ATOM 35 N LEU A 3 -8.035 -2.241 -2.119 1.00 0.00 N ATOM 36 CA LEU A 3 -6.991 -1.949 -3.085 1.00 0.00 C ATOM 37 C LEU A 3 -6.219 -3.209 -3.447 1.00 0.00 C ATOM 38 O LEU A 3 -5.849 -3.989 -2.571 1.00 0.00 O ATOM 39 CB LEU A 3 -6.047 -0.899 -2.517 1.00 0.00 C ATOM 40 CG LEU A 3 -6.703 0.439 -2.188 1.00 0.00 C ATOM 41 CD1 LEU A 3 -5.676 1.416 -1.652 1.00 0.00 C ATOM 42 CD2 LEU A 3 -7.398 1.015 -3.413 1.00 0.00 C ATOM 0 H LEU A 3 -7.783 -2.020 -1.156 1.00 0.00 H new ATOM 0 HA LEU A 3 -7.455 -1.564 -3.993 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.588 -1.295 -1.611 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -5.243 -0.728 -3.233 1.00 0.00 H new ATOM 0 HG LEU A 3 -7.455 0.270 -1.417 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -6.161 2.365 -1.423 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -5.226 1.010 -0.746 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -4.901 1.577 -2.401 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -7.859 1.969 -3.155 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -6.668 1.168 -4.208 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -8.166 0.322 -3.755 1.00 0.00 H new ATOM 54 N ALA A 4 -5.979 -3.407 -4.733 1.00 0.00 N ATOM 55 CA ALA A 4 -5.261 -4.585 -5.199 1.00 0.00 C ATOM 56 C ALA A 4 -3.754 -4.445 -4.993 1.00 0.00 C ATOM 57 O ALA A 4 -3.286 -3.538 -4.298 1.00 0.00 O ATOM 58 CB ALA A 4 -5.576 -4.840 -6.666 1.00 0.00 C ATOM 0 H ALA A 4 -6.270 -2.769 -5.473 1.00 0.00 H new ATOM 0 HA ALA A 4 -5.594 -5.437 -4.607 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -5.035 -5.723 -7.006 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.647 -5.003 -6.785 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -5.272 -3.977 -7.259 1.00 0.00 H new ATOM 64 N GLU A 5 -3.003 -5.355 -5.595 1.00 0.00 N ATOM 65 CA GLU A 5 -1.559 -5.356 -5.482 1.00 0.00 C ATOM 66 C GLU A 5 -0.934 -4.229 -6.292 1.00 0.00 C ATOM 67 O GLU A 5 -1.326 -3.961 -7.427 1.00 0.00 O ATOM 68 CB GLU A 5 -0.995 -6.713 -5.902 1.00 0.00 C ATOM 69 CG GLU A 5 -1.572 -7.251 -7.201 1.00 0.00 C ATOM 70 CD GLU A 5 -1.408 -8.752 -7.321 1.00 0.00 C ATOM 71 OE1 GLU A 5 -0.943 -9.381 -6.342 1.00 0.00 O ATOM 72 OE2 GLU A 5 -1.762 -9.304 -8.381 1.00 0.00 O ATOM 0 H GLU A 5 -3.378 -6.108 -6.172 1.00 0.00 H new ATOM 0 HA GLU A 5 -1.302 -5.183 -4.437 1.00 0.00 H new ATOM 0 HB2 GLU A 5 0.087 -6.628 -6.005 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.184 -7.434 -5.107 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -2.630 -6.997 -7.259 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -1.081 -6.765 -8.044 1.00 0.00 H new ATOM 79 N ALA A 6 0.023 -3.566 -5.657 1.00 0.00 N ATOM 80 CA ALA A 6 0.742 -2.434 -6.228 1.00 0.00 C ATOM 81 C ALA A 6 -0.202 -1.276 -6.505 1.00 0.00 C ATOM 82 O ALA A 6 -0.145 -0.650 -7.562 1.00 0.00 O ATOM 83 CB ALA A 6 1.495 -2.842 -7.489 1.00 0.00 C ATOM 0 H ALA A 6 0.327 -3.804 -4.713 1.00 0.00 H new ATOM 0 HA ALA A 6 1.477 -2.100 -5.496 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.022 -1.978 -7.894 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.214 -3.625 -7.246 1.00 0.00 H new ATOM 0 HB3 ALA A 6 0.788 -3.215 -8.230 1.00 0.00 H new ATOM 89 N ALA A 7 -1.074 -0.991 -5.547 1.00 0.00 N ATOM 90 CA ALA A 7 -2.030 0.102 -5.714 1.00 0.00 C ATOM 91 C ALA A 7 -1.851 1.169 -4.644 1.00 0.00 C ATOM 92 O ALA A 7 -1.846 0.856 -3.460 1.00 0.00 O ATOM 93 CB ALA A 7 -3.454 -0.437 -5.691 1.00 0.00 C ATOM 0 H ALA A 7 -1.142 -1.490 -4.660 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.840 0.567 -6.681 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.157 0.387 -5.816 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -3.585 -1.153 -6.503 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -3.641 -0.931 -4.738 1.00 0.00 H new ATOM 99 N ASP A 8 -1.714 2.425 -5.071 1.00 0.00 N ATOM 100 CA ASP A 8 -1.540 3.558 -4.149 1.00 0.00 C ATOM 101 C ASP A 8 -2.658 3.548 -3.107 1.00 0.00 C ATOM 102 O ASP A 8 -3.819 3.310 -3.448 1.00 0.00 O ATOM 103 CB ASP A 8 -1.544 4.872 -4.939 1.00 0.00 C ATOM 104 CG ASP A 8 -0.925 6.029 -4.176 1.00 0.00 C ATOM 105 OD1 ASP A 8 -1.506 6.457 -3.161 1.00 0.00 O ATOM 106 OD2 ASP A 8 0.150 6.509 -4.603 1.00 0.00 O ATOM 0 H ASP A 8 -1.720 2.689 -6.056 1.00 0.00 H new ATOM 0 HA ASP A 8 -0.584 3.468 -3.633 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -1.001 4.729 -5.873 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -2.570 5.127 -5.203 1.00 0.00 H new ATOM 111 N CYS A 9 -2.316 3.756 -1.838 1.00 0.00 N ATOM 112 CA CYS A 9 -3.328 3.712 -0.788 1.00 0.00 C ATOM 113 C CYS A 9 -3.587 5.071 -0.152 1.00 0.00 C ATOM 114 O CYS A 9 -3.034 6.092 -0.548 1.00 0.00 O ATOM 115 CB CYS A 9 -2.949 2.697 0.301 1.00 0.00 C ATOM 116 SG CYS A 9 -1.759 3.299 1.552 1.00 0.00 S ATOM 0 H CYS A 9 -1.368 3.952 -1.517 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.251 3.398 -1.276 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.859 2.381 0.812 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.529 1.813 -0.180 1.00 0.00 H new ATOM 121 N SER A 10 -4.444 5.052 0.854 1.00 0.00 N ATOM 122 CA SER A 10 -4.821 6.245 1.592 1.00 0.00 C ATOM 123 C SER A 10 -5.348 5.845 2.963 1.00 0.00 C ATOM 124 O SER A 10 -5.981 4.800 3.107 1.00 0.00 O ATOM 125 CB SER A 10 -5.882 7.041 0.827 1.00 0.00 C ATOM 126 OG SER A 10 -5.342 7.626 -0.345 1.00 0.00 O ATOM 0 H SER A 10 -4.901 4.202 1.184 1.00 0.00 H new ATOM 0 HA SER A 10 -3.943 6.880 1.713 1.00 0.00 H new ATOM 0 HB2 SER A 10 -6.710 6.384 0.560 1.00 0.00 H new ATOM 0 HB3 SER A 10 -6.289 7.821 1.471 1.00 0.00 H new ATOM 0 HG SER A 10 -4.438 7.280 -0.496 1.00 0.00 H new ATOM 132 N PRO A 11 -5.071 6.658 3.994 1.00 0.00 N ATOM 133 CA PRO A 11 -5.504 6.376 5.367 1.00 0.00 C ATOM 134 C PRO A 11 -7.022 6.338 5.510 1.00 0.00 C ATOM 135 O PRO A 11 -7.570 5.459 6.170 1.00 0.00 O ATOM 136 CB PRO A 11 -4.924 7.537 6.184 1.00 0.00 C ATOM 137 CG PRO A 11 -3.873 8.148 5.321 1.00 0.00 C ATOM 138 CD PRO A 11 -4.297 7.904 3.903 1.00 0.00 C ATOM 0 HA PRO A 11 -5.162 5.395 5.696 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -5.696 8.264 6.435 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -4.502 7.182 7.124 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -3.779 9.215 5.520 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -2.899 7.700 5.518 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -4.900 8.725 3.516 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -3.439 7.798 3.239 1.00 0.00 H new ATOM 146 N TRP A 12 -7.695 7.303 4.892 1.00 0.00 N ATOM 147 CA TRP A 12 -9.151 7.381 4.961 1.00 0.00 C ATOM 148 C TRP A 12 -9.741 7.696 3.591 1.00 0.00 C ATOM 149 O TRP A 12 -10.833 7.245 3.255 1.00 0.00 O ATOM 150 CB TRP A 12 -9.600 8.458 5.957 1.00 0.00 C ATOM 151 CG TRP A 12 -9.016 8.309 7.330 1.00 0.00 C ATOM 152 CD1 TRP A 12 -9.450 7.475 8.320 1.00 0.00 C ATOM 153 CD2 TRP A 12 -7.907 9.036 7.874 1.00 0.00 C ATOM 154 NE1 TRP A 12 -8.668 7.624 9.438 1.00 0.00 N ATOM 155 CE2 TRP A 12 -7.715 8.578 9.191 1.00 0.00 C ATOM 156 CE3 TRP A 12 -7.053 10.023 7.372 1.00 0.00 C ATOM 157 CZ2 TRP A 12 -6.706 9.074 10.013 1.00 0.00 C ATOM 158 CZ3 TRP A 12 -6.053 10.515 8.190 1.00 0.00 C ATOM 159 CH2 TRP A 12 -5.886 10.040 9.497 1.00 0.00 C ATOM 0 H TRP A 12 -7.258 8.040 4.339 1.00 0.00 H new ATOM 0 HA TRP A 12 -9.512 6.409 5.298 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -9.328 9.437 5.563 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -10.687 8.436 6.033 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -10.286 6.797 8.236 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -8.778 7.108 10.311 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -7.172 10.394 6.365 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -6.576 8.709 11.021 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -5.389 11.279 7.815 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -5.094 10.444 10.110 1.00 0.00 H new ATOM 170 N SER A 13 -9.018 8.492 2.816 1.00 0.00 N ATOM 171 CA SER A 13 -9.468 8.900 1.490 1.00 0.00 C ATOM 172 C SER A 13 -9.276 7.801 0.441 1.00 0.00 C ATOM 173 O SER A 13 -8.807 8.070 -0.664 1.00 0.00 O ATOM 174 CB SER A 13 -8.701 10.157 1.079 1.00 0.00 C ATOM 175 OG SER A 13 -7.317 10.015 1.362 1.00 0.00 O ATOM 0 H SER A 13 -8.110 8.871 3.084 1.00 0.00 H new ATOM 0 HA SER A 13 -10.538 9.100 1.541 1.00 0.00 H new ATOM 0 HB2 SER A 13 -8.842 10.344 0.014 1.00 0.00 H new ATOM 0 HB3 SER A 13 -9.099 11.022 1.610 1.00 0.00 H new ATOM 0 HG SER A 13 -6.842 10.828 1.091 1.00 0.00 H new ATOM 181 N GLY A 14 -9.636 6.571 0.779 1.00 0.00 N ATOM 182 CA GLY A 14 -9.482 5.483 -0.163 1.00 0.00 C ATOM 183 C GLY A 14 -9.747 4.132 0.460 1.00 0.00 C ATOM 184 O GLY A 14 -9.699 3.987 1.682 1.00 0.00 O ATOM 0 H GLY A 14 -10.029 6.309 1.683 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -10.164 5.633 -1.000 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -8.471 5.499 -0.569 1.00 0.00 H new ATOM 188 N ASP A 15 -10.022 3.148 -0.391 1.00 0.00 N ATOM 189 CA ASP A 15 -10.292 1.781 0.051 1.00 0.00 C ATOM 190 C ASP A 15 -9.091 1.203 0.788 1.00 0.00 C ATOM 191 O ASP A 15 -7.948 1.575 0.524 1.00 0.00 O ATOM 192 CB ASP A 15 -10.593 0.866 -1.143 1.00 0.00 C ATOM 193 CG ASP A 15 -11.999 0.988 -1.701 1.00 0.00 C ATOM 194 OD1 ASP A 15 -12.801 1.807 -1.208 1.00 0.00 O ATOM 195 OD2 ASP A 15 -12.319 0.242 -2.646 1.00 0.00 O ATOM 0 H ASP A 15 -10.064 3.273 -1.402 1.00 0.00 H new ATOM 0 HA ASP A 15 -11.156 1.826 0.714 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -9.881 1.085 -1.939 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -10.426 -0.168 -0.841 1.00 0.00 H new ATOM 200 N SER A 16 -9.349 0.265 1.681 1.00 0.00 N ATOM 201 CA SER A 16 -8.285 -0.392 2.414 1.00 0.00 C ATOM 202 C SER A 16 -7.661 -1.457 1.518 1.00 0.00 C ATOM 203 O SER A 16 -8.336 -2.007 0.656 1.00 0.00 O ATOM 204 CB SER A 16 -8.836 -1.025 3.688 1.00 0.00 C ATOM 205 OG SER A 16 -9.674 -0.113 4.379 1.00 0.00 O ATOM 0 H SER A 16 -10.287 -0.058 1.916 1.00 0.00 H new ATOM 0 HA SER A 16 -7.527 0.337 2.699 1.00 0.00 H new ATOM 0 HB2 SER A 16 -9.397 -1.926 3.439 1.00 0.00 H new ATOM 0 HB3 SER A 16 -8.013 -1.331 4.334 1.00 0.00 H new ATOM 0 HG SER A 16 -10.019 -0.537 5.192 1.00 0.00 H new ATOM 211 N CYS A 17 -6.384 -1.730 1.699 1.00 0.00 N ATOM 212 CA CYS A 17 -5.695 -2.723 0.878 1.00 0.00 C ATOM 213 C CYS A 17 -6.314 -4.111 1.052 1.00 0.00 C ATOM 214 O CYS A 17 -6.663 -4.503 2.167 1.00 0.00 O ATOM 215 CB CYS A 17 -4.217 -2.793 1.261 1.00 0.00 C ATOM 216 SG CYS A 17 -3.353 -1.191 1.224 1.00 0.00 S ATOM 0 H CYS A 17 -5.798 -1.283 2.404 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.797 -2.416 -0.163 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.134 -3.214 2.263 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.711 -3.481 0.583 1.00 0.00 H new ATOM 221 N CYS A 18 -6.422 -4.859 -0.043 1.00 0.00 N ATOM 222 CA CYS A 18 -6.960 -6.212 0.007 1.00 0.00 C ATOM 223 C CYS A 18 -6.025 -7.075 0.828 1.00 0.00 C ATOM 224 O CYS A 18 -4.812 -6.893 0.793 1.00 0.00 O ATOM 225 CB CYS A 18 -7.110 -6.822 -1.397 1.00 0.00 C ATOM 226 SG CYS A 18 -8.194 -5.904 -2.547 1.00 0.00 S ATOM 0 H CYS A 18 -6.144 -4.550 -0.974 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.951 -6.170 0.458 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.120 -6.903 -1.846 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -7.497 -7.836 -1.293 1.00 0.00 H new ATOM 231 N LYS A 19 -6.585 -8.000 1.571 1.00 0.00 N ATOM 232 CA LYS A 19 -5.787 -8.871 2.406 1.00 0.00 C ATOM 233 C LYS A 19 -5.139 -9.971 1.571 1.00 0.00 C ATOM 234 O LYS A 19 -5.742 -10.479 0.626 1.00 0.00 O ATOM 235 CB LYS A 19 -6.656 -9.481 3.505 1.00 0.00 C ATOM 236 CG LYS A 19 -7.838 -10.284 2.981 1.00 0.00 C ATOM 237 CD LYS A 19 -8.602 -10.960 4.108 1.00 0.00 C ATOM 238 CE LYS A 19 -9.745 -11.810 3.574 1.00 0.00 C ATOM 239 NZ LYS A 19 -9.258 -12.893 2.672 1.00 0.00 N ATOM 0 H LYS A 19 -7.590 -8.170 1.616 1.00 0.00 H new ATOM 0 HA LYS A 19 -4.995 -8.281 2.868 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -6.037 -10.128 4.127 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.028 -8.682 4.146 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -8.509 -9.626 2.430 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.483 -11.038 2.278 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -7.922 -11.585 4.687 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -8.996 -10.204 4.787 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -10.291 -12.250 4.409 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -10.447 -11.176 3.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -10.007 -13.603 2.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -9.007 -12.488 1.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -8.420 -13.344 3.092 1.00 0.00 H new ATOM 253 N PRO A 20 -3.892 -10.337 1.901 1.00 0.00 N ATOM 254 CA PRO A 20 -3.144 -9.765 3.010 1.00 0.00 C ATOM 255 C PRO A 20 -2.081 -8.743 2.582 1.00 0.00 C ATOM 256 O PRO A 20 -0.994 -8.703 3.160 1.00 0.00 O ATOM 257 CB PRO A 20 -2.470 -11.016 3.566 1.00 0.00 C ATOM 258 CG PRO A 20 -2.212 -11.884 2.363 1.00 0.00 C ATOM 259 CD PRO A 20 -3.095 -11.372 1.240 1.00 0.00 C ATOM 0 HA PRO A 20 -3.776 -9.207 3.700 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -1.542 -10.769 4.081 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -3.111 -11.522 4.288 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -1.161 -11.841 2.076 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -2.439 -12.927 2.586 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.508 -10.966 0.417 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -3.721 -12.162 0.826 1.00 0.00 H new ATOM 267 N TYR A 21 -2.383 -7.923 1.580 1.00 0.00 N ATOM 268 CA TYR A 21 -1.428 -6.922 1.115 1.00 0.00 C ATOM 269 C TYR A 21 -1.327 -5.769 2.105 1.00 0.00 C ATOM 270 O TYR A 21 -2.314 -5.365 2.721 1.00 0.00 O ATOM 271 CB TYR A 21 -1.784 -6.387 -0.277 1.00 0.00 C ATOM 272 CG TYR A 21 -1.931 -7.463 -1.334 1.00 0.00 C ATOM 273 CD1 TYR A 21 -3.074 -8.249 -1.416 1.00 0.00 C ATOM 274 CD2 TYR A 21 -0.911 -7.698 -2.243 1.00 0.00 C ATOM 275 CE1 TYR A 21 -3.195 -9.236 -2.377 1.00 0.00 C ATOM 276 CE2 TYR A 21 -1.024 -8.680 -3.206 1.00 0.00 C ATOM 277 CZ TYR A 21 -2.166 -9.445 -3.270 1.00 0.00 C ATOM 278 OH TYR A 21 -2.277 -10.424 -4.228 1.00 0.00 O ATOM 0 H TYR A 21 -3.271 -7.931 1.079 1.00 0.00 H new ATOM 0 HA TYR A 21 -0.460 -7.418 1.043 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -2.717 -5.827 -0.212 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -1.012 -5.685 -0.593 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.881 -8.086 -0.717 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -0.012 -7.102 -2.197 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.090 -9.839 -2.427 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -0.219 -8.847 -3.907 1.00 0.00 H new ATOM 0 HH TYR A 21 -1.644 -10.245 -4.954 1.00 0.00 H new ATOM 288 N LEU A 22 -0.122 -5.252 2.246 1.00 0.00 N ATOM 289 CA LEU A 22 0.155 -4.152 3.153 1.00 0.00 C ATOM 290 C LEU A 22 0.585 -2.923 2.365 1.00 0.00 C ATOM 291 O LEU A 22 1.348 -3.038 1.406 1.00 0.00 O ATOM 292 CB LEU A 22 1.264 -4.569 4.125 1.00 0.00 C ATOM 293 CG LEU A 22 1.698 -3.502 5.131 1.00 0.00 C ATOM 294 CD1 LEU A 22 0.594 -3.246 6.144 1.00 0.00 C ATOM 295 CD2 LEU A 22 2.981 -3.922 5.832 1.00 0.00 C ATOM 0 H LEU A 22 0.696 -5.583 1.734 1.00 0.00 H new ATOM 0 HA LEU A 22 -0.746 -3.907 3.715 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.928 -5.447 4.676 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.136 -4.872 3.545 1.00 0.00 H new ATOM 0 HG LEU A 22 1.890 -2.575 4.591 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.920 -2.484 6.852 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.302 -2.902 5.627 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.371 -4.168 6.680 1.00 0.00 H new ATOM 0 HD21 LEU A 22 3.276 -3.151 6.544 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.816 -4.861 6.361 1.00 0.00 H new ATOM 0 HD23 LEU A 22 3.772 -4.055 5.094 1.00 0.00 H new ATOM 307 N CYS A 23 0.104 -1.747 2.753 1.00 0.00 N ATOM 308 CA CYS A 23 0.478 -0.532 2.047 1.00 0.00 C ATOM 309 C CYS A 23 1.910 -0.149 2.369 1.00 0.00 C ATOM 310 O CYS A 23 2.209 0.390 3.434 1.00 0.00 O ATOM 311 CB CYS A 23 -0.464 0.635 2.355 1.00 0.00 C ATOM 312 SG CYS A 23 -0.128 2.110 1.332 1.00 0.00 S ATOM 0 H CYS A 23 -0.534 -1.612 3.538 1.00 0.00 H new ATOM 0 HA CYS A 23 0.393 -0.744 0.981 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.494 0.316 2.196 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.372 0.901 3.408 1.00 0.00 H new ATOM 317 N SER A 24 2.787 -0.423 1.425 1.00 0.00 N ATOM 318 CA SER A 24 4.188 -0.104 1.560 1.00 0.00 C ATOM 319 C SER A 24 4.390 1.366 1.239 1.00 0.00 C ATOM 320 O SER A 24 3.871 1.854 0.242 1.00 0.00 O ATOM 321 CB SER A 24 5.010 -0.978 0.610 1.00 0.00 C ATOM 322 OG SER A 24 4.548 -0.855 -0.724 1.00 0.00 O ATOM 0 H SER A 24 2.545 -0.874 0.543 1.00 0.00 H new ATOM 0 HA SER A 24 4.519 -0.298 2.580 1.00 0.00 H new ATOM 0 HB2 SER A 24 6.060 -0.690 0.663 1.00 0.00 H new ATOM 0 HB3 SER A 24 4.949 -2.020 0.925 1.00 0.00 H new ATOM 0 HG SER A 24 3.638 -0.492 -0.723 1.00 0.00 H new ATOM 328 N CYS A 25 5.122 2.069 2.077 1.00 0.00 N ATOM 329 CA CYS A 25 5.364 3.483 1.856 1.00 0.00 C ATOM 330 C CYS A 25 6.784 3.826 2.286 1.00 0.00 C ATOM 331 O CYS A 25 7.010 4.722 3.097 1.00 0.00 O ATOM 332 CB CYS A 25 4.350 4.333 2.622 1.00 0.00 C ATOM 333 SG CYS A 25 4.151 6.016 1.951 1.00 0.00 S ATOM 0 H CYS A 25 5.560 1.688 2.916 1.00 0.00 H new ATOM 0 HA CYS A 25 5.248 3.702 0.795 1.00 0.00 H new ATOM 0 HB2 CYS A 25 3.383 3.829 2.609 1.00 0.00 H new ATOM 0 HB3 CYS A 25 4.660 4.401 3.665 1.00 0.00 H new ATOM 338 N ILE A 26 7.738 3.089 1.738 1.00 0.00 N ATOM 339 CA ILE A 26 9.141 3.296 2.053 1.00 0.00 C ATOM 340 C ILE A 26 9.738 4.383 1.161 1.00 0.00 C ATOM 341 O ILE A 26 9.016 5.145 0.526 1.00 0.00 O ATOM 342 CB ILE A 26 9.951 1.982 1.921 1.00 0.00 C ATOM 343 CG1 ILE A 26 9.938 1.473 0.478 1.00 0.00 C ATOM 344 CG2 ILE A 26 9.390 0.923 2.865 1.00 0.00 C ATOM 345 CD1 ILE A 26 10.710 0.186 0.275 1.00 0.00 C ATOM 0 H ILE A 26 7.563 2.339 1.070 1.00 0.00 H new ATOM 0 HA ILE A 26 9.202 3.623 3.091 1.00 0.00 H new ATOM 0 HB ILE A 26 10.986 2.188 2.196 1.00 0.00 H new ATOM 0 HG12 ILE A 26 8.905 1.319 0.167 1.00 0.00 H new ATOM 0 HG13 ILE A 26 10.355 2.242 -0.172 1.00 0.00 H new ATOM 0 HG21 ILE A 26 9.967 0.004 2.764 1.00 0.00 H new ATOM 0 HG22 ILE A 26 9.454 1.281 3.893 1.00 0.00 H new ATOM 0 HG23 ILE A 26 8.348 0.727 2.614 1.00 0.00 H new ATOM 0 HD11 ILE A 26 10.654 -0.110 -0.772 1.00 0.00 H new ATOM 0 HD12 ILE A 26 11.753 0.339 0.554 1.00 0.00 H new ATOM 0 HD13 ILE A 26 10.280 -0.598 0.898 1.00 0.00 H new ATOM 357 N PHE A 27 11.056 4.457 1.142 1.00 0.00 N ATOM 358 CA PHE A 27 11.766 5.466 0.356 1.00 0.00 C ATOM 359 C PHE A 27 11.535 5.319 -1.149 1.00 0.00 C ATOM 360 O PHE A 27 11.121 6.263 -1.816 1.00 0.00 O ATOM 361 CB PHE A 27 13.268 5.392 0.639 1.00 0.00 C ATOM 362 CG PHE A 27 13.673 5.912 1.994 1.00 0.00 C ATOM 363 CD1 PHE A 27 13.131 5.381 3.155 1.00 0.00 C ATOM 364 CD2 PHE A 27 14.607 6.930 2.102 1.00 0.00 C ATOM 365 CE1 PHE A 27 13.510 5.859 4.396 1.00 0.00 C ATOM 366 CE2 PHE A 27 14.991 7.410 3.340 1.00 0.00 C ATOM 367 CZ PHE A 27 14.441 6.873 4.489 1.00 0.00 C ATOM 0 H PHE A 27 11.666 3.828 1.664 1.00 0.00 H new ATOM 0 HA PHE A 27 11.366 6.433 0.659 1.00 0.00 H new ATOM 0 HB2 PHE A 27 13.591 4.355 0.550 1.00 0.00 H new ATOM 0 HB3 PHE A 27 13.798 5.958 -0.127 1.00 0.00 H new ATOM 0 HD1 PHE A 27 12.404 4.585 3.089 1.00 0.00 H new ATOM 0 HD2 PHE A 27 15.040 7.354 1.208 1.00 0.00 H new ATOM 0 HE1 PHE A 27 13.077 5.439 5.292 1.00 0.00 H new ATOM 0 HE2 PHE A 27 15.720 8.204 3.410 1.00 0.00 H new ATOM 0 HZ PHE A 27 14.739 7.246 5.457 1.00 0.00 H new ATOM 377 N PHE A 28 11.843 4.144 -1.684 1.00 0.00 N ATOM 378 CA PHE A 28 11.704 3.894 -3.118 1.00 0.00 C ATOM 379 C PHE A 28 10.263 3.595 -3.511 1.00 0.00 C ATOM 380 O PHE A 28 9.833 3.903 -4.620 1.00 0.00 O ATOM 381 CB PHE A 28 12.607 2.733 -3.553 1.00 0.00 C ATOM 382 CG PHE A 28 14.080 3.036 -3.488 1.00 0.00 C ATOM 383 CD1 PHE A 28 14.697 3.336 -2.282 1.00 0.00 C ATOM 384 CD2 PHE A 28 14.849 3.022 -4.640 1.00 0.00 C ATOM 385 CE1 PHE A 28 16.048 3.614 -2.228 1.00 0.00 C ATOM 386 CE2 PHE A 28 16.202 3.301 -4.592 1.00 0.00 C ATOM 387 CZ PHE A 28 16.802 3.597 -3.384 1.00 0.00 C ATOM 0 H PHE A 28 12.191 3.348 -1.149 1.00 0.00 H new ATOM 0 HA PHE A 28 12.010 4.806 -3.630 1.00 0.00 H new ATOM 0 HB2 PHE A 28 12.398 1.869 -2.922 1.00 0.00 H new ATOM 0 HB3 PHE A 28 12.351 2.452 -4.574 1.00 0.00 H new ATOM 0 HD1 PHE A 28 14.113 3.352 -1.374 1.00 0.00 H new ATOM 0 HD2 PHE A 28 14.386 2.790 -5.588 1.00 0.00 H new ATOM 0 HE1 PHE A 28 16.515 3.845 -1.282 1.00 0.00 H new ATOM 0 HE2 PHE A 28 16.789 3.287 -5.498 1.00 0.00 H new ATOM 0 HZ PHE A 28 17.859 3.815 -3.344 1.00 0.00 H new ATOM 397 N TYR A 29 9.529 2.976 -2.606 1.00 0.00 N ATOM 398 CA TYR A 29 8.140 2.616 -2.869 1.00 0.00 C ATOM 399 C TYR A 29 7.174 3.573 -2.186 1.00 0.00 C ATOM 400 O TYR A 29 7.048 3.557 -0.965 1.00 0.00 O ATOM 401 CB TYR A 29 7.846 1.189 -2.388 1.00 0.00 C ATOM 402 CG TYR A 29 8.382 0.088 -3.280 1.00 0.00 C ATOM 403 CD1 TYR A 29 9.677 0.120 -3.783 1.00 0.00 C ATOM 404 CD2 TYR A 29 7.579 -0.997 -3.612 1.00 0.00 C ATOM 405 CE1 TYR A 29 10.155 -0.893 -4.592 1.00 0.00 C ATOM 406 CE2 TYR A 29 8.049 -2.014 -4.418 1.00 0.00 C ATOM 407 CZ TYR A 29 9.336 -1.958 -4.907 1.00 0.00 C ATOM 408 OH TYR A 29 9.804 -2.969 -5.712 1.00 0.00 O ATOM 0 H TYR A 29 9.867 2.710 -1.681 1.00 0.00 H new ATOM 0 HA TYR A 29 7.996 2.678 -3.948 1.00 0.00 H new ATOM 0 HB2 TYR A 29 8.267 1.064 -1.390 1.00 0.00 H new ATOM 0 HB3 TYR A 29 6.767 1.068 -2.296 1.00 0.00 H new ATOM 0 HD1 TYR A 29 10.321 0.951 -3.537 1.00 0.00 H new ATOM 0 HD2 TYR A 29 6.569 -1.045 -3.232 1.00 0.00 H new ATOM 0 HE1 TYR A 29 11.164 -0.852 -4.976 1.00 0.00 H new ATOM 0 HE2 TYR A 29 7.411 -2.850 -4.664 1.00 0.00 H new ATOM 0 HH TYR A 29 9.102 -3.642 -5.834 1.00 0.00 H new ATOM 418 N PRO A 30 6.453 4.390 -2.968 1.00 0.00 N ATOM 419 CA PRO A 30 5.462 5.329 -2.434 1.00 0.00 C ATOM 420 C PRO A 30 4.299 4.573 -1.803 1.00 0.00 C ATOM 421 O PRO A 30 4.140 3.380 -2.064 1.00 0.00 O ATOM 422 CB PRO A 30 4.990 6.116 -3.665 1.00 0.00 C ATOM 423 CG PRO A 30 5.989 5.816 -4.734 1.00 0.00 C ATOM 424 CD PRO A 30 6.516 4.445 -4.433 1.00 0.00 C ATOM 0 HA PRO A 30 5.870 5.974 -1.656 1.00 0.00 H new ATOM 0 HB2 PRO A 30 3.988 5.810 -3.966 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.948 7.185 -3.456 1.00 0.00 H new ATOM 0 HG2 PRO A 30 5.527 5.849 -5.721 1.00 0.00 H new ATOM 0 HG3 PRO A 30 6.793 6.552 -4.734 1.00 0.00 H new ATOM 0 HD2 PRO A 30 5.907 3.667 -4.894 1.00 0.00 H new ATOM 0 HD3 PRO A 30 7.534 4.313 -4.800 1.00 0.00 H new ATOM 432 N CYS A 31 3.508 5.256 -0.972 1.00 0.00 N ATOM 433 CA CYS A 31 2.366 4.638 -0.289 1.00 0.00 C ATOM 434 C CYS A 31 1.483 3.840 -1.257 1.00 0.00 C ATOM 435 O CYS A 31 0.637 4.395 -1.945 1.00 0.00 O ATOM 436 CB CYS A 31 1.508 5.706 0.403 1.00 0.00 C ATOM 437 SG CYS A 31 2.146 6.326 2.003 1.00 0.00 S ATOM 0 H CYS A 31 3.638 6.244 -0.754 1.00 0.00 H new ATOM 0 HA CYS A 31 2.775 3.952 0.453 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.398 6.552 -0.275 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.511 5.296 0.565 1.00 0.00 H new ATOM 442 N SER A 32 1.688 2.533 -1.299 1.00 0.00 N ATOM 443 CA SER A 32 0.923 1.667 -2.178 1.00 0.00 C ATOM 444 C SER A 32 0.866 0.252 -1.617 1.00 0.00 C ATOM 445 O SER A 32 1.862 -0.259 -1.106 1.00 0.00 O ATOM 446 CB SER A 32 1.548 1.664 -3.577 1.00 0.00 C ATOM 447 OG SER A 32 2.958 1.491 -3.509 1.00 0.00 O ATOM 0 H SER A 32 2.382 2.048 -0.731 1.00 0.00 H new ATOM 0 HA SER A 32 -0.096 2.047 -2.247 1.00 0.00 H new ATOM 0 HB2 SER A 32 1.109 0.864 -4.173 1.00 0.00 H new ATOM 0 HB3 SER A 32 1.318 2.601 -4.083 1.00 0.00 H new ATOM 0 HG SER A 32 3.381 2.344 -3.276 1.00 0.00 H new ATOM 453 N CYS A 33 -0.296 -0.376 -1.713 1.00 0.00 N ATOM 454 CA CYS A 33 -0.480 -1.728 -1.222 1.00 0.00 C ATOM 455 C CYS A 33 0.364 -2.681 -2.035 1.00 0.00 C ATOM 456 O CYS A 33 0.204 -2.774 -3.252 1.00 0.00 O ATOM 457 CB CYS A 33 -1.950 -2.140 -1.293 1.00 0.00 C ATOM 458 SG CYS A 33 -3.104 -0.837 -0.757 1.00 0.00 S ATOM 0 H CYS A 33 -1.131 0.036 -2.131 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.168 -1.764 -0.178 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.189 -2.425 -2.318 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.101 -3.024 -0.673 1.00 0.00 H new ATOM 463 N ARG A 34 1.258 -3.363 -1.341 1.00 0.00 N ATOM 464 CA ARG A 34 2.170 -4.333 -1.925 1.00 0.00 C ATOM 465 C ARG A 34 1.968 -5.654 -1.206 1.00 0.00 C ATOM 466 O ARG A 34 1.466 -5.668 -0.081 1.00 0.00 O ATOM 467 CB ARG A 34 3.632 -3.874 -1.763 1.00 0.00 C ATOM 468 CG ARG A 34 4.198 -3.063 -2.928 1.00 0.00 C ATOM 469 CD ARG A 34 3.207 -2.036 -3.453 1.00 0.00 C ATOM 470 NE ARG A 34 3.835 -0.993 -4.271 1.00 0.00 N ATOM 471 CZ ARG A 34 4.472 -1.198 -5.427 1.00 0.00 C ATOM 472 NH1 ARG A 34 4.581 -2.422 -5.936 1.00 0.00 N ATOM 473 NH2 ARG A 34 4.990 -0.164 -6.079 1.00 0.00 N ATOM 0 H ARG A 34 1.373 -3.256 -0.333 1.00 0.00 H new ATOM 0 HA ARG A 34 1.965 -4.436 -2.991 1.00 0.00 H new ATOM 0 HB2 ARG A 34 3.709 -3.276 -0.855 1.00 0.00 H new ATOM 0 HB3 ARG A 34 4.257 -4.755 -1.618 1.00 0.00 H new ATOM 0 HG2 ARG A 34 5.107 -2.555 -2.606 1.00 0.00 H new ATOM 0 HG3 ARG A 34 4.479 -3.739 -3.736 1.00 0.00 H new ATOM 0 HD2 ARG A 34 2.446 -2.544 -4.045 1.00 0.00 H new ATOM 0 HD3 ARG A 34 2.696 -1.570 -2.611 1.00 0.00 H new ATOM 0 HE ARG A 34 3.781 -0.033 -3.929 1.00 0.00 H new ATOM 0 HH11 ARG A 34 4.176 -3.217 -5.443 1.00 0.00 H new ATOM 0 HH12 ARG A 34 5.070 -2.565 -6.820 1.00 0.00 H new ATOM 0 HH21 ARG A 34 4.900 0.777 -5.696 1.00 0.00 H new ATOM 0 HH22 ARG A 34 5.478 -0.311 -6.962 1.00 0.00 H new ATOM 487 N PRO A 35 2.343 -6.778 -1.828 1.00 0.00 N ATOM 488 CA PRO A 35 2.194 -8.098 -1.212 1.00 0.00 C ATOM 489 C PRO A 35 2.841 -8.151 0.168 1.00 0.00 C ATOM 490 O PRO A 35 3.763 -7.388 0.463 1.00 0.00 O ATOM 491 CB PRO A 35 2.912 -9.038 -2.179 1.00 0.00 C ATOM 492 CG PRO A 35 2.903 -8.326 -3.489 1.00 0.00 C ATOM 493 CD PRO A 35 2.939 -6.856 -3.171 1.00 0.00 C ATOM 0 HA PRO A 35 1.148 -8.362 -1.056 1.00 0.00 H new ATOM 0 HB2 PRO A 35 3.930 -9.242 -1.848 1.00 0.00 H new ATOM 0 HB3 PRO A 35 2.401 -9.998 -2.248 1.00 0.00 H new ATOM 0 HG2 PRO A 35 3.763 -8.614 -4.094 1.00 0.00 H new ATOM 0 HG3 PRO A 35 2.011 -8.578 -4.062 1.00 0.00 H new ATOM 0 HD2 PRO A 35 3.958 -6.469 -3.181 1.00 0.00 H new ATOM 0 HD3 PRO A 35 2.370 -6.275 -3.897 1.00 0.00 H new ATOM 501 N LYS A 36 2.360 -9.043 1.015 1.00 0.00 N ATOM 502 CA LYS A 36 2.903 -9.165 2.355 1.00 0.00 C ATOM 503 C LYS A 36 4.225 -9.911 2.279 1.00 0.00 C ATOM 504 O LYS A 36 4.262 -11.107 1.996 1.00 0.00 O ATOM 505 CB LYS A 36 1.898 -9.894 3.259 1.00 0.00 C ATOM 506 CG LYS A 36 2.198 -9.806 4.752 1.00 0.00 C ATOM 507 CD LYS A 36 3.286 -10.781 5.181 1.00 0.00 C ATOM 508 CE LYS A 36 3.512 -10.740 6.683 1.00 0.00 C ATOM 509 NZ LYS A 36 2.292 -11.135 7.440 1.00 0.00 N ATOM 0 H LYS A 36 1.600 -9.689 0.801 1.00 0.00 H new ATOM 0 HA LYS A 36 3.081 -8.179 2.785 1.00 0.00 H new ATOM 0 HB2 LYS A 36 0.904 -9.484 3.078 1.00 0.00 H new ATOM 0 HB3 LYS A 36 1.867 -10.945 2.970 1.00 0.00 H new ATOM 0 HG2 LYS A 36 2.506 -8.790 4.999 1.00 0.00 H new ATOM 0 HG3 LYS A 36 1.288 -10.010 5.316 1.00 0.00 H new ATOM 0 HD2 LYS A 36 3.009 -11.792 4.882 1.00 0.00 H new ATOM 0 HD3 LYS A 36 4.216 -10.540 4.666 1.00 0.00 H new ATOM 0 HE2 LYS A 36 4.333 -11.407 6.945 1.00 0.00 H new ATOM 0 HE3 LYS A 36 3.812 -9.734 6.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 2.547 -11.341 8.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 1.602 -10.358 7.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 1.874 -11.983 7.007 1.00 0.00 H new ATOM 523 N GLY A 37 5.304 -9.173 2.495 1.00 0.00 N ATOM 524 CA GLY A 37 6.630 -9.746 2.405 1.00 0.00 C ATOM 525 C GLY A 37 7.197 -9.561 1.015 1.00 0.00 C ATOM 526 O GLY A 37 7.720 -10.500 0.415 1.00 0.00 O ATOM 0 H GLY A 37 5.283 -8.181 2.732 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.286 -9.275 3.137 1.00 0.00 H new ATOM 0 HA3 GLY A 37 6.591 -10.808 2.649 1.00 0.00 H new ATOM 530 N TRP A 38 7.061 -8.340 0.506 1.00 0.00 N ATOM 531 CA TRP A 38 7.536 -7.989 -0.824 1.00 0.00 C ATOM 532 C TRP A 38 9.054 -7.819 -0.827 1.00 0.00 C ATOM 533 O TRP A 38 9.649 -7.813 -1.926 1.00 0.00 O ATOM 534 CB TRP A 38 6.848 -6.698 -1.302 1.00 0.00 C ATOM 535 CG TRP A 38 7.369 -5.446 -0.650 1.00 0.00 C ATOM 536 CD1 TRP A 38 8.362 -4.639 -1.123 1.00 0.00 C ATOM 537 CD2 TRP A 38 6.945 -4.869 0.595 1.00 0.00 C ATOM 538 NE1 TRP A 38 8.580 -3.595 -0.256 1.00 0.00 N ATOM 539 CE2 TRP A 38 7.724 -3.716 0.807 1.00 0.00 C ATOM 540 CE3 TRP A 38 5.983 -5.213 1.549 1.00 0.00 C ATOM 541 CZ2 TRP A 38 7.571 -2.908 1.931 1.00 0.00 C ATOM 542 CZ3 TRP A 38 5.832 -4.411 2.663 1.00 0.00 C ATOM 543 CH2 TRP A 38 6.622 -3.271 2.848 1.00 0.00 C ATOM 544 OXT TRP A 38 9.634 -7.674 0.273 1.00 0.00 O ATOM 0 H TRP A 38 6.619 -7.568 1.005 1.00 0.00 H new ATOM 0 HA TRP A 38 7.285 -8.798 -1.510 1.00 0.00 H new ATOM 0 HB2 TRP A 38 6.972 -6.611 -2.381 1.00 0.00 H new ATOM 0 HB3 TRP A 38 5.778 -6.777 -1.110 1.00 0.00 H new ATOM 0 HD1 TRP A 38 8.900 -4.798 -2.046 1.00 0.00 H new ATOM 0 HE1 TRP A 38 9.267 -2.852 -0.383 1.00 0.00 H new ATOM 0 HE3 TRP A 38 5.368 -6.091 1.417 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 8.179 -2.027 2.074 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 5.091 -4.668 3.405 1.00 0.00 H new ATOM 0 HH2 TRP A 38 6.480 -2.666 3.731 1.00 0.00 H new TER 555 TRP A 38