USER MOD reduce.3.24.130724 H: found=0, std=0, add=264, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 267 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 8 SER OG : rot -169:sc= 0.702 USER MOD Set 1.2: A 11 TYR OH : rot 180:sc= 0 USER MOD Set 1.3: A 12 GLN : amide:sc= 1.72 K(o=2.4,f=-6.4!) USER MOD Single : A 1 ARG N :NH3+ 177:sc= 1.53 (180deg=1.51) USER MOD Single : A 3 THR OG1 : rot -67:sc= 0.775 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0.375 USER MOD Single : A 18 LYS NZ :NH3+ 164:sc= -0.0581 (180deg=-0.421) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.0243 USER MOD Single : A 25 ASN : amide:sc= -0.542 X(o=-0.54,f=-0.85) USER MOD Single : A 30 ASN : amide:sc=-0.00174 K(o=-0.0017,f=-0.87) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -7.616 4.127 -1.385 1.00 0.00 N ATOM 2 CA ARG A 1 -7.891 3.822 -2.780 1.00 0.00 C ATOM 3 C ARG A 1 -6.848 2.846 -3.325 1.00 0.00 C ATOM 4 O ARG A 1 -5.715 2.811 -2.846 1.00 0.00 O ATOM 5 CB ARG A 1 -7.886 5.092 -3.633 1.00 0.00 C ATOM 6 CG ARG A 1 -9.247 5.791 -3.583 1.00 0.00 C ATOM 7 CD ARG A 1 -9.253 7.041 -4.465 1.00 0.00 C ATOM 8 NE ARG A 1 -10.582 7.689 -4.416 1.00 0.00 N ATOM 9 CZ ARG A 1 -10.905 8.795 -5.099 1.00 0.00 C ATOM 10 NH1 ARG A 1 -9.994 9.389 -5.882 1.00 0.00 N ATOM 11 NH2 ARG A 1 -12.139 9.309 -4.999 1.00 0.00 N ATOM 0 H1 ARG A 1 -8.301 4.830 -1.042 1.00 0.00 H new ATOM 0 H2 ARG A 1 -7.696 3.259 -0.818 1.00 0.00 H new ATOM 0 H3 ARG A 1 -6.653 4.511 -1.297 1.00 0.00 H new ATOM 0 HA ARG A 1 -8.881 3.368 -2.831 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -7.111 5.771 -3.277 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -7.640 4.841 -4.665 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -10.025 5.104 -3.914 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -9.481 6.066 -2.555 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -8.487 7.738 -4.127 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -9.008 6.772 -5.493 1.00 0.00 H new ATOM 0 HE ARG A 1 -11.298 7.267 -3.825 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -9.055 8.999 -5.958 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -10.240 10.231 -6.402 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -12.833 8.858 -4.403 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -12.384 10.151 -5.519 1.00 0.00 H new ATOM 27 N PRO A 2 -7.276 2.056 -4.346 1.00 0.00 N ATOM 28 CA PRO A 2 -6.413 1.038 -4.919 1.00 0.00 C ATOM 29 C PRO A 2 -5.340 1.667 -5.811 1.00 0.00 C ATOM 30 O PRO A 2 -5.505 2.788 -6.290 1.00 0.00 O ATOM 31 CB PRO A 2 -7.348 0.111 -5.678 1.00 0.00 C ATOM 32 CG PRO A 2 -8.632 0.896 -5.891 1.00 0.00 C ATOM 33 CD PRO A 2 -8.591 2.112 -4.979 1.00 0.00 C ATOM 0 HA PRO A 2 -5.854 0.486 -4.163 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -6.911 -0.189 -6.631 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -7.537 -0.801 -5.112 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -8.723 1.203 -6.933 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -9.500 0.277 -5.664 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -8.720 3.035 -5.544 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -9.389 2.078 -4.238 1.00 0.00 H new ATOM 41 N THR A 3 -4.265 0.918 -6.006 1.00 0.00 N ATOM 42 CA THR A 3 -3.189 1.366 -6.873 1.00 0.00 C ATOM 43 C THR A 3 -2.773 0.247 -7.830 1.00 0.00 C ATOM 44 O THR A 3 -3.501 -0.731 -8.001 1.00 0.00 O ATOM 45 CB THR A 3 -2.045 1.865 -5.988 1.00 0.00 C ATOM 46 OG1 THR A 3 -1.497 0.675 -5.427 1.00 0.00 O ATOM 47 CG2 THR A 3 -2.544 2.654 -4.776 1.00 0.00 C ATOM 0 H THR A 3 -4.116 0.004 -5.579 1.00 0.00 H new ATOM 0 HA THR A 3 -3.511 2.191 -7.508 1.00 0.00 H new ATOM 0 HB THR A 3 -1.376 2.492 -6.578 1.00 0.00 H new ATOM 0 HG1 THR A 3 -2.149 0.271 -4.817 1.00 0.00 H new ATOM 0 HG21 THR A 3 -1.692 2.985 -4.182 1.00 0.00 H new ATOM 0 HG22 THR A 3 -3.109 3.522 -5.115 1.00 0.00 H new ATOM 0 HG23 THR A 3 -3.186 2.018 -4.167 1.00 0.00 H new ATOM 55 N ASP A 4 -1.606 0.427 -8.428 1.00 0.00 N ATOM 56 CA ASP A 4 -1.123 -0.513 -9.426 1.00 0.00 C ATOM 57 C ASP A 4 0.021 -1.338 -8.832 1.00 0.00 C ATOM 58 O ASP A 4 0.582 -2.202 -9.504 1.00 0.00 O ATOM 59 CB ASP A 4 -0.588 0.217 -10.659 1.00 0.00 C ATOM 60 CG ASP A 4 0.649 1.083 -10.413 1.00 0.00 C ATOM 61 OD1 ASP A 4 1.788 0.650 -10.644 1.00 0.00 O ATOM 62 OD2 ASP A 4 0.406 2.264 -9.954 1.00 0.00 O ATOM 0 H ASP A 4 -0.980 1.210 -8.241 1.00 0.00 H new ATOM 0 HA ASP A 4 -1.957 -1.151 -9.719 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -0.349 -0.521 -11.424 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -1.381 0.848 -11.061 1.00 0.00 H new ATOM 68 N ILE A 5 0.332 -1.042 -7.579 1.00 0.00 N ATOM 69 CA ILE A 5 1.485 -1.646 -6.931 1.00 0.00 C ATOM 70 C ILE A 5 1.112 -3.046 -6.441 1.00 0.00 C ATOM 71 O ILE A 5 0.227 -3.200 -5.601 1.00 0.00 O ATOM 72 CB ILE A 5 2.020 -0.731 -5.828 1.00 0.00 C ATOM 73 CG1 ILE A 5 2.423 0.633 -6.394 1.00 0.00 C ATOM 74 CG2 ILE A 5 3.169 -1.400 -5.071 1.00 0.00 C ATOM 75 CD1 ILE A 5 2.661 1.643 -5.271 1.00 0.00 C ATOM 0 H ILE A 5 -0.194 -0.392 -6.995 1.00 0.00 H new ATOM 0 HA ILE A 5 2.304 -1.763 -7.641 1.00 0.00 H new ATOM 0 HB ILE A 5 1.219 -0.557 -5.110 1.00 0.00 H new ATOM 0 HG12 ILE A 5 3.328 0.529 -6.993 1.00 0.00 H new ATOM 0 HG13 ILE A 5 1.641 1.000 -7.059 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.531 -0.729 -4.292 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.815 -2.325 -4.617 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.980 -1.623 -5.764 1.00 0.00 H new ATOM 0 HD11 ILE A 5 2.946 2.604 -5.700 1.00 0.00 H new ATOM 0 HD12 ILE A 5 1.747 1.762 -4.689 1.00 0.00 H new ATOM 0 HD13 ILE A 5 3.460 1.284 -4.622 1.00 0.00 H new ATOM 87 N LYS A 6 1.806 -4.034 -6.988 1.00 0.00 N ATOM 88 CA LYS A 6 1.542 -5.419 -6.636 1.00 0.00 C ATOM 89 C LYS A 6 2.128 -5.709 -5.253 1.00 0.00 C ATOM 90 O LYS A 6 3.126 -5.110 -4.859 1.00 0.00 O ATOM 91 CB LYS A 6 2.055 -6.357 -7.731 1.00 0.00 C ATOM 92 CG LYS A 6 1.231 -6.208 -9.012 1.00 0.00 C ATOM 93 CD LYS A 6 1.806 -7.069 -10.137 1.00 0.00 C ATOM 94 CE LYS A 6 0.955 -6.957 -11.404 1.00 0.00 C ATOM 95 NZ LYS A 6 1.549 -7.753 -12.500 1.00 0.00 N ATOM 0 H LYS A 6 2.551 -3.903 -7.672 1.00 0.00 H new ATOM 0 HA LYS A 6 0.469 -5.599 -6.572 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.102 -6.139 -7.941 1.00 0.00 H new ATOM 0 HB3 LYS A 6 2.008 -7.389 -7.382 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.198 -6.497 -8.820 1.00 0.00 H new ATOM 0 HG3 LYS A 6 1.217 -5.163 -9.320 1.00 0.00 H new ATOM 0 HD2 LYS A 6 2.828 -6.757 -10.352 1.00 0.00 H new ATOM 0 HD3 LYS A 6 1.851 -8.110 -9.816 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -0.058 -7.306 -11.201 1.00 0.00 H new ATOM 0 HE3 LYS A 6 0.878 -5.913 -11.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 0.959 -7.666 -13.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 2.506 -7.402 -12.705 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 1.600 -8.752 -12.215 1.00 0.00 H new ATOM 109 N CYS A 7 1.480 -6.631 -4.554 1.00 0.00 N ATOM 110 CA CYS A 7 1.927 -7.012 -3.225 1.00 0.00 C ATOM 111 C CYS A 7 1.359 -8.397 -2.906 1.00 0.00 C ATOM 112 O CYS A 7 0.358 -8.809 -3.487 1.00 0.00 O ATOM 113 CB CYS A 7 1.527 -5.975 -2.174 1.00 0.00 C ATOM 114 SG CYS A 7 -0.228 -5.457 -2.237 1.00 0.00 S ATOM 0 H CYS A 7 0.650 -7.124 -4.883 1.00 0.00 H new ATOM 0 HA CYS A 7 3.016 -7.053 -3.203 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.736 -6.382 -1.185 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.156 -5.093 -2.296 1.00 0.00 H new ATOM 119 N SER A 8 2.024 -9.076 -1.983 1.00 0.00 N ATOM 120 CA SER A 8 1.480 -10.297 -1.415 1.00 0.00 C ATOM 121 C SER A 8 0.816 -9.997 -0.069 1.00 0.00 C ATOM 122 O SER A 8 -0.113 -10.693 0.338 1.00 0.00 O ATOM 123 CB SER A 8 2.568 -11.359 -1.243 1.00 0.00 C ATOM 124 OG SER A 8 3.553 -10.966 -0.292 1.00 0.00 O ATOM 0 H SER A 8 2.935 -8.803 -1.614 1.00 0.00 H new ATOM 0 HA SER A 8 0.732 -10.690 -2.104 1.00 0.00 H new ATOM 0 HB2 SER A 8 2.112 -12.297 -0.926 1.00 0.00 H new ATOM 0 HB3 SER A 8 3.047 -11.546 -2.204 1.00 0.00 H new ATOM 0 HG SER A 8 4.314 -11.581 -0.336 1.00 0.00 H new ATOM 130 N GLU A 9 1.317 -8.957 0.583 1.00 0.00 N ATOM 131 CA GLU A 9 1.036 -8.754 1.994 1.00 0.00 C ATOM 132 C GLU A 9 1.026 -7.259 2.323 1.00 0.00 C ATOM 133 O GLU A 9 1.560 -6.450 1.567 1.00 0.00 O ATOM 134 CB GLU A 9 2.047 -9.500 2.868 1.00 0.00 C ATOM 135 CG GLU A 9 1.700 -10.988 2.957 1.00 0.00 C ATOM 136 CD GLU A 9 0.363 -11.199 3.672 1.00 0.00 C ATOM 137 OE1 GLU A 9 0.141 -10.628 4.750 1.00 0.00 O ATOM 138 OE2 GLU A 9 -0.461 -11.985 3.067 1.00 0.00 O ATOM 0 H GLU A 9 1.915 -8.247 0.160 1.00 0.00 H new ATOM 0 HA GLU A 9 0.048 -9.161 2.210 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.049 -9.380 2.455 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.060 -9.065 3.867 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.651 -11.414 1.955 1.00 0.00 H new ATOM 0 HG3 GLU A 9 2.489 -11.518 3.491 1.00 0.00 H new ATOM 146 N SER A 10 0.411 -6.939 3.452 1.00 0.00 N ATOM 147 CA SER A 10 -0.002 -5.571 3.717 1.00 0.00 C ATOM 148 C SER A 10 1.192 -4.748 4.201 1.00 0.00 C ATOM 149 O SER A 10 1.275 -3.550 3.934 1.00 0.00 O ATOM 150 CB SER A 10 -1.132 -5.526 4.748 1.00 0.00 C ATOM 151 OG SER A 10 -2.366 -5.990 4.208 1.00 0.00 O ATOM 0 H SER A 10 0.189 -7.603 4.194 1.00 0.00 H new ATOM 0 HA SER A 10 -0.378 -5.142 2.788 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.861 -6.136 5.610 1.00 0.00 H new ATOM 0 HB3 SER A 10 -1.255 -4.504 5.107 1.00 0.00 H new ATOM 0 HG SER A 10 -3.061 -5.947 4.897 1.00 0.00 H new ATOM 157 N TYR A 11 2.088 -5.423 4.907 1.00 0.00 N ATOM 158 CA TYR A 11 3.238 -4.754 5.492 1.00 0.00 C ATOM 159 C TYR A 11 4.231 -4.323 4.411 1.00 0.00 C ATOM 160 O TYR A 11 5.150 -3.552 4.679 1.00 0.00 O ATOM 161 CB TYR A 11 3.908 -5.786 6.401 1.00 0.00 C ATOM 162 CG TYR A 11 4.683 -6.870 5.647 1.00 0.00 C ATOM 163 CD1 TYR A 11 5.959 -6.611 5.185 1.00 0.00 C ATOM 164 CD2 TYR A 11 4.106 -8.104 5.428 1.00 0.00 C ATOM 165 CE1 TYR A 11 6.687 -7.630 4.476 1.00 0.00 C ATOM 166 CE2 TYR A 11 4.836 -9.123 4.719 1.00 0.00 C ATOM 167 CZ TYR A 11 6.090 -8.836 4.278 1.00 0.00 C ATOM 168 OH TYR A 11 6.778 -9.799 3.607 1.00 0.00 O ATOM 0 H TYR A 11 2.041 -6.426 5.087 1.00 0.00 H new ATOM 0 HA TYR A 11 2.928 -3.859 6.032 1.00 0.00 H new ATOM 0 HB2 TYR A 11 4.590 -5.271 7.078 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.145 -6.261 7.018 1.00 0.00 H new ATOM 0 HD1 TYR A 11 6.410 -5.645 5.356 1.00 0.00 H new ATOM 0 HD2 TYR A 11 3.108 -8.306 5.788 1.00 0.00 H new ATOM 0 HE1 TYR A 11 7.685 -7.441 4.109 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.397 -10.094 4.541 1.00 0.00 H new ATOM 0 HH TYR A 11 6.228 -10.608 3.541 1.00 0.00 H new ATOM 178 N GLN A 12 4.010 -4.839 3.210 1.00 0.00 N ATOM 179 CA GLN A 12 4.780 -4.406 2.057 1.00 0.00 C ATOM 180 C GLN A 12 4.323 -3.018 1.603 1.00 0.00 C ATOM 181 O GLN A 12 5.126 -2.227 1.111 1.00 0.00 O ATOM 182 CB GLN A 12 4.673 -5.420 0.915 1.00 0.00 C ATOM 183 CG GLN A 12 5.222 -6.783 1.339 1.00 0.00 C ATOM 184 CD GLN A 12 4.768 -7.880 0.373 1.00 0.00 C ATOM 185 OE1 GLN A 12 4.047 -7.644 -0.582 1.00 0.00 O ATOM 186 NE2 GLN A 12 5.230 -9.091 0.675 1.00 0.00 N ATOM 0 H GLN A 12 3.309 -5.553 3.011 1.00 0.00 H new ATOM 0 HA GLN A 12 5.829 -4.344 2.347 1.00 0.00 H new ATOM 0 HB2 GLN A 12 3.631 -5.522 0.611 1.00 0.00 H new ATOM 0 HB3 GLN A 12 5.224 -5.056 0.048 1.00 0.00 H new ATOM 0 HG2 GLN A 12 6.311 -6.747 1.369 1.00 0.00 H new ATOM 0 HG3 GLN A 12 4.883 -7.018 2.348 1.00 0.00 H new ATOM 0 HE21 GLN A 12 5.830 -9.219 1.490 1.00 0.00 H new ATOM 0 HE22 GLN A 12 4.984 -9.891 0.092 1.00 0.00 H new ATOM 195 N CYS A 13 3.036 -2.766 1.785 1.00 0.00 N ATOM 196 CA CYS A 13 2.410 -1.600 1.186 1.00 0.00 C ATOM 197 C CYS A 13 2.620 -0.407 2.122 1.00 0.00 C ATOM 198 O CYS A 13 2.870 0.708 1.666 1.00 0.00 O ATOM 199 CB CYS A 13 0.927 -1.840 0.894 1.00 0.00 C ATOM 200 SG CYS A 13 0.587 -3.225 -0.253 1.00 0.00 S ATOM 0 H CYS A 13 2.409 -3.349 2.339 1.00 0.00 H new ATOM 0 HA CYS A 13 2.874 -1.391 0.222 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.412 -2.031 1.835 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.501 -0.928 0.477 1.00 0.00 H new ATOM 205 N PHE A 14 2.513 -0.683 3.413 1.00 0.00 N ATOM 206 CA PHE A 14 2.300 0.372 4.389 1.00 0.00 C ATOM 207 C PHE A 14 3.418 1.414 4.323 1.00 0.00 C ATOM 208 O PHE A 14 3.154 2.615 4.337 1.00 0.00 O ATOM 209 CB PHE A 14 2.313 -0.286 5.769 1.00 0.00 C ATOM 210 CG PHE A 14 3.072 0.511 6.832 1.00 0.00 C ATOM 211 CD1 PHE A 14 2.682 1.777 7.140 1.00 0.00 C ATOM 212 CD2 PHE A 14 4.137 -0.046 7.468 1.00 0.00 C ATOM 213 CE1 PHE A 14 3.385 2.517 8.126 1.00 0.00 C ATOM 214 CE2 PHE A 14 4.841 0.694 8.454 1.00 0.00 C ATOM 215 CZ PHE A 14 4.450 1.960 8.763 1.00 0.00 C ATOM 0 H PHE A 14 2.570 -1.622 3.806 1.00 0.00 H new ATOM 0 HA PHE A 14 1.356 0.879 4.189 1.00 0.00 H new ATOM 0 HB2 PHE A 14 1.285 -0.428 6.102 1.00 0.00 H new ATOM 0 HB3 PHE A 14 2.761 -1.276 5.684 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.837 2.219 6.634 1.00 0.00 H new ATOM 0 HD2 PHE A 14 4.447 -1.051 7.223 1.00 0.00 H new ATOM 0 HE1 PHE A 14 3.075 3.522 8.371 1.00 0.00 H new ATOM 0 HE2 PHE A 14 5.687 0.252 8.959 1.00 0.00 H new ATOM 0 HZ PHE A 14 4.985 2.523 9.514 1.00 0.00 H new ATOM 225 N PRO A 15 4.676 0.904 4.250 1.00 0.00 N ATOM 226 CA PRO A 15 5.836 1.776 4.200 1.00 0.00 C ATOM 227 C PRO A 15 5.980 2.419 2.818 1.00 0.00 C ATOM 228 O PRO A 15 6.493 3.530 2.698 1.00 0.00 O ATOM 229 CB PRO A 15 7.013 0.888 4.567 1.00 0.00 C ATOM 230 CG PRO A 15 6.539 -0.541 4.355 1.00 0.00 C ATOM 231 CD PRO A 15 5.026 -0.514 4.213 1.00 0.00 C ATOM 0 HA PRO A 15 5.759 2.617 4.889 1.00 0.00 H new ATOM 0 HB2 PRO A 15 7.879 1.109 3.943 1.00 0.00 H new ATOM 0 HB3 PRO A 15 7.317 1.049 5.601 1.00 0.00 H new ATOM 0 HG2 PRO A 15 6.999 -0.967 3.463 1.00 0.00 H new ATOM 0 HG3 PRO A 15 6.832 -1.169 5.196 1.00 0.00 H new ATOM 0 HD2 PRO A 15 4.708 -0.976 3.279 1.00 0.00 H new ATOM 0 HD3 PRO A 15 4.542 -1.063 5.021 1.00 0.00 H new ATOM 239 N VAL A 16 5.518 1.692 1.812 1.00 0.00 N ATOM 240 CA VAL A 16 5.604 2.169 0.443 1.00 0.00 C ATOM 241 C VAL A 16 4.656 3.357 0.261 1.00 0.00 C ATOM 242 O VAL A 16 4.968 4.299 -0.465 1.00 0.00 O ATOM 243 CB VAL A 16 5.319 1.023 -0.530 1.00 0.00 C ATOM 244 CG1 VAL A 16 4.185 1.386 -1.490 1.00 0.00 C ATOM 245 CG2 VAL A 16 6.583 0.630 -1.299 1.00 0.00 C ATOM 0 H VAL A 16 5.083 0.776 1.918 1.00 0.00 H new ATOM 0 HA VAL A 16 6.612 2.520 0.224 1.00 0.00 H new ATOM 0 HB VAL A 16 4.999 0.160 0.054 1.00 0.00 H new ATOM 0 HG11 VAL A 16 4.004 0.554 -2.170 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.279 1.594 -0.921 1.00 0.00 H new ATOM 0 HG13 VAL A 16 4.463 2.270 -2.064 1.00 0.00 H new ATOM 0 HG21 VAL A 16 6.353 -0.186 -1.984 1.00 0.00 H new ATOM 0 HG22 VAL A 16 6.946 1.488 -1.866 1.00 0.00 H new ATOM 0 HG23 VAL A 16 7.351 0.309 -0.596 1.00 0.00 H new ATOM 255 N CYS A 17 3.517 3.272 0.932 1.00 0.00 N ATOM 256 CA CYS A 17 2.499 4.302 0.811 1.00 0.00 C ATOM 257 C CYS A 17 2.962 5.528 1.600 1.00 0.00 C ATOM 258 O CYS A 17 2.746 6.662 1.174 1.00 0.00 O ATOM 259 CB CYS A 17 1.131 3.803 1.283 1.00 0.00 C ATOM 260 SG CYS A 17 0.396 2.487 0.246 1.00 0.00 S ATOM 0 H CYS A 17 3.276 2.506 1.561 1.00 0.00 H new ATOM 0 HA CYS A 17 2.372 4.572 -0.238 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.227 3.431 2.303 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.443 4.648 1.315 1.00 0.00 H new ATOM 265 N LYS A 18 3.591 5.261 2.735 1.00 0.00 N ATOM 266 CA LYS A 18 4.064 6.329 3.599 1.00 0.00 C ATOM 267 C LYS A 18 5.240 7.040 2.926 1.00 0.00 C ATOM 268 O LYS A 18 5.405 8.250 3.073 1.00 0.00 O ATOM 269 CB LYS A 18 4.389 5.787 4.993 1.00 0.00 C ATOM 270 CG LYS A 18 4.780 6.919 5.944 1.00 0.00 C ATOM 271 CD LYS A 18 4.718 6.458 7.401 1.00 0.00 C ATOM 272 CE LYS A 18 5.715 5.326 7.660 1.00 0.00 C ATOM 273 NZ LYS A 18 7.092 5.767 7.346 1.00 0.00 N ATOM 0 H LYS A 18 3.784 4.320 3.077 1.00 0.00 H new ATOM 0 HA LYS A 18 3.282 7.074 3.747 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.525 5.255 5.391 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.204 5.066 4.926 1.00 0.00 H new ATOM 0 HG2 LYS A 18 5.788 7.263 5.710 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.112 7.768 5.799 1.00 0.00 H new ATOM 0 HD2 LYS A 18 4.935 7.297 8.061 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.709 6.120 7.637 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.656 5.013 8.702 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.457 4.459 7.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.774 5.107 7.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.224 5.784 6.315 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 7.247 6.721 7.731 1.00 0.00 H new ATOM 287 N SER A 19 6.026 6.258 2.201 1.00 0.00 N ATOM 288 CA SER A 19 7.198 6.792 1.529 1.00 0.00 C ATOM 289 C SER A 19 6.775 7.598 0.299 1.00 0.00 C ATOM 290 O SER A 19 7.173 8.751 0.142 1.00 0.00 O ATOM 291 CB SER A 19 8.159 5.672 1.124 1.00 0.00 C ATOM 292 OG SER A 19 9.297 6.172 0.426 1.00 0.00 O ATOM 0 H SER A 19 5.874 5.259 2.064 1.00 0.00 H new ATOM 0 HA SER A 19 7.720 7.449 2.224 1.00 0.00 H new ATOM 0 HB2 SER A 19 8.487 5.136 2.015 1.00 0.00 H new ATOM 0 HB3 SER A 19 7.634 4.954 0.494 1.00 0.00 H new ATOM 0 HG SER A 19 9.887 5.427 0.186 1.00 0.00 H new ATOM 298 N ARG A 20 5.973 6.959 -0.540 1.00 0.00 N ATOM 299 CA ARG A 20 5.751 7.456 -1.887 1.00 0.00 C ATOM 300 C ARG A 20 4.679 8.547 -1.881 1.00 0.00 C ATOM 301 O ARG A 20 4.928 9.669 -2.317 1.00 0.00 O ATOM 302 CB ARG A 20 5.317 6.328 -2.825 1.00 0.00 C ATOM 303 CG ARG A 20 5.289 6.803 -4.278 1.00 0.00 C ATOM 304 CD ARG A 20 5.033 5.635 -5.233 1.00 0.00 C ATOM 305 NE ARG A 20 6.219 4.752 -5.283 1.00 0.00 N ATOM 306 CZ ARG A 20 6.276 3.608 -5.979 1.00 0.00 C ATOM 307 NH1 ARG A 20 5.255 3.255 -6.771 1.00 0.00 N ATOM 308 NH2 ARG A 20 7.354 2.818 -5.884 1.00 0.00 N ATOM 0 H ARG A 20 5.469 6.102 -0.313 1.00 0.00 H new ATOM 0 HA ARG A 20 6.693 7.870 -2.247 1.00 0.00 H new ATOM 0 HB2 ARG A 20 6.002 5.486 -2.727 1.00 0.00 H new ATOM 0 HB3 ARG A 20 4.329 5.971 -2.537 1.00 0.00 H new ATOM 0 HG2 ARG A 20 4.511 7.556 -4.403 1.00 0.00 H new ATOM 0 HG3 ARG A 20 6.237 7.279 -4.527 1.00 0.00 H new ATOM 0 HD2 ARG A 20 4.162 5.069 -4.903 1.00 0.00 H new ATOM 0 HD3 ARG A 20 4.808 6.013 -6.230 1.00 0.00 H new ATOM 0 HE ARG A 20 7.045 5.031 -4.754 1.00 0.00 H new ATOM 0 HH11 ARG A 20 4.435 3.857 -6.844 1.00 0.00 H new ATOM 0 HH12 ARG A 20 5.298 2.384 -7.301 1.00 0.00 H new ATOM 0 HH21 ARG A 20 8.132 3.087 -5.282 1.00 0.00 H new ATOM 0 HH22 ARG A 20 7.397 1.948 -6.414 1.00 0.00 H new ATOM 322 N PHE A 21 3.507 8.179 -1.383 1.00 0.00 N ATOM 323 CA PHE A 21 2.342 9.040 -1.495 1.00 0.00 C ATOM 324 C PHE A 21 2.159 9.881 -0.230 1.00 0.00 C ATOM 325 O PHE A 21 1.497 10.918 -0.260 1.00 0.00 O ATOM 326 CB PHE A 21 1.127 8.126 -1.667 1.00 0.00 C ATOM 327 CG PHE A 21 1.216 7.192 -2.874 1.00 0.00 C ATOM 328 CD1 PHE A 21 1.431 7.704 -4.117 1.00 0.00 C ATOM 329 CD2 PHE A 21 1.080 5.850 -2.707 1.00 0.00 C ATOM 330 CE1 PHE A 21 1.513 6.837 -5.238 1.00 0.00 C ATOM 331 CE2 PHE A 21 1.162 4.982 -3.829 1.00 0.00 C ATOM 332 CZ PHE A 21 1.378 5.494 -5.070 1.00 0.00 C ATOM 0 H PHE A 21 3.340 7.296 -0.901 1.00 0.00 H new ATOM 0 HA PHE A 21 2.461 9.721 -2.337 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.006 7.526 -0.765 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.233 8.742 -1.763 1.00 0.00 H new ATOM 0 HD1 PHE A 21 1.539 8.770 -4.250 1.00 0.00 H new ATOM 0 HD2 PHE A 21 0.910 5.443 -1.721 1.00 0.00 H new ATOM 0 HE1 PHE A 21 1.683 7.244 -6.224 1.00 0.00 H new ATOM 0 HE2 PHE A 21 1.053 3.916 -3.696 1.00 0.00 H new ATOM 0 HZ PHE A 21 1.442 4.834 -5.923 1.00 0.00 H new ATOM 342 N GLY A 22 2.758 9.404 0.852 1.00 0.00 N ATOM 343 CA GLY A 22 2.633 10.075 2.134 1.00 0.00 C ATOM 344 C GLY A 22 1.290 9.751 2.793 1.00 0.00 C ATOM 345 O GLY A 22 0.694 10.605 3.448 1.00 0.00 O ATOM 0 H GLY A 22 3.331 8.560 0.866 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.448 9.768 2.790 1.00 0.00 H new ATOM 0 HA3 GLY A 22 2.724 11.152 1.995 1.00 0.00 H new ATOM 349 N LYS A 23 0.853 8.516 2.596 1.00 0.00 N ATOM 350 CA LYS A 23 -0.397 8.062 3.183 1.00 0.00 C ATOM 351 C LYS A 23 -0.115 7.427 4.546 1.00 0.00 C ATOM 352 O LYS A 23 1.007 7.000 4.815 1.00 0.00 O ATOM 353 CB LYS A 23 -1.137 7.137 2.214 1.00 0.00 C ATOM 354 CG LYS A 23 -2.491 7.729 1.818 1.00 0.00 C ATOM 355 CD LYS A 23 -2.316 8.872 0.815 1.00 0.00 C ATOM 356 CE LYS A 23 -3.590 9.712 0.714 1.00 0.00 C ATOM 357 NZ LYS A 23 -3.410 10.812 -0.260 1.00 0.00 N ATOM 0 H LYS A 23 1.342 7.816 2.038 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.066 8.905 3.357 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -0.531 6.978 1.322 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -1.284 6.161 2.677 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.119 6.951 1.383 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.006 8.095 2.706 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -1.482 9.504 1.121 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -2.065 8.466 -0.165 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.425 9.081 0.409 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -3.841 10.122 1.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -4.284 11.372 -0.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -2.626 11.423 0.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -3.193 10.415 -1.196 1.00 0.00 H new ATOM 371 N THR A 24 -1.152 7.384 5.369 1.00 0.00 N ATOM 372 CA THR A 24 -0.983 7.025 6.766 1.00 0.00 C ATOM 373 C THR A 24 -0.754 5.517 6.905 1.00 0.00 C ATOM 374 O THR A 24 0.005 5.078 7.768 1.00 0.00 O ATOM 375 CB THR A 24 -2.208 7.526 7.535 1.00 0.00 C ATOM 376 OG1 THR A 24 -3.307 7.195 6.691 1.00 0.00 O ATOM 377 CG2 THR A 24 -2.255 9.052 7.628 1.00 0.00 C ATOM 0 H THR A 24 -2.112 7.592 5.095 1.00 0.00 H new ATOM 0 HA THR A 24 -0.098 7.498 7.191 1.00 0.00 H new ATOM 0 HB THR A 24 -2.206 7.101 8.539 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.143 7.483 7.114 1.00 0.00 H new ATOM 0 HG21 THR A 24 -3.143 9.356 8.183 1.00 0.00 H new ATOM 0 HG22 THR A 24 -1.364 9.413 8.143 1.00 0.00 H new ATOM 0 HG23 THR A 24 -2.291 9.477 6.625 1.00 0.00 H new ATOM 385 N ASN A 25 -1.426 4.768 6.043 1.00 0.00 N ATOM 386 CA ASN A 25 -1.294 3.321 6.049 1.00 0.00 C ATOM 387 C ASN A 25 -1.741 2.767 4.695 1.00 0.00 C ATOM 388 O ASN A 25 -2.389 3.466 3.917 1.00 0.00 O ATOM 389 CB ASN A 25 -2.173 2.692 7.131 1.00 0.00 C ATOM 390 CG ASN A 25 -1.729 1.259 7.435 1.00 0.00 C ATOM 391 OD1 ASN A 25 -2.280 0.293 6.933 1.00 0.00 O ATOM 392 ND2 ASN A 25 -0.707 1.177 8.281 1.00 0.00 N ATOM 0 H ASN A 25 -2.063 5.136 5.336 1.00 0.00 H new ATOM 0 HA ASN A 25 -0.250 3.079 6.247 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -2.123 3.292 8.039 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -3.213 2.693 6.805 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -0.337 0.264 8.547 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -0.293 2.027 8.664 1.00 0.00 H new ATOM 399 N GLY A 26 -1.377 1.515 4.454 1.00 0.00 N ATOM 400 CA GLY A 26 -1.793 0.836 3.239 1.00 0.00 C ATOM 401 C GLY A 26 -1.875 -0.676 3.457 1.00 0.00 C ATOM 402 O GLY A 26 -1.104 -1.237 4.234 1.00 0.00 O ATOM 0 H GLY A 26 -0.799 0.954 5.080 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -2.764 1.214 2.921 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -1.088 1.054 2.437 1.00 0.00 H new ATOM 406 N ARG A 27 -2.815 -1.293 2.756 1.00 0.00 N ATOM 407 CA ARG A 27 -3.067 -2.714 2.930 1.00 0.00 C ATOM 408 C ARG A 27 -3.301 -3.382 1.574 1.00 0.00 C ATOM 409 O ARG A 27 -3.745 -2.734 0.628 1.00 0.00 O ATOM 410 CB ARG A 27 -4.286 -2.951 3.825 1.00 0.00 C ATOM 411 CG ARG A 27 -4.032 -2.440 5.245 1.00 0.00 C ATOM 412 CD ARG A 27 -5.196 -2.796 6.172 1.00 0.00 C ATOM 413 NE ARG A 27 -5.210 -4.253 6.432 1.00 0.00 N ATOM 414 CZ ARG A 27 -4.420 -4.864 7.326 1.00 0.00 C ATOM 415 NH1 ARG A 27 -3.511 -4.157 8.010 1.00 0.00 N ATOM 416 NH2 ARG A 27 -4.540 -6.181 7.536 1.00 0.00 N ATOM 0 H ARG A 27 -3.411 -0.835 2.067 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.189 -3.151 3.407 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -5.155 -2.446 3.403 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -4.519 -4.015 3.854 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -3.109 -2.873 5.631 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -3.894 -1.359 5.227 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -5.103 -2.252 7.112 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -6.139 -2.490 5.719 1.00 0.00 H new ATOM 0 HE ARG A 27 -5.861 -4.828 5.898 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -3.420 -3.154 7.851 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -2.910 -4.622 8.690 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -5.233 -6.719 7.016 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -3.939 -6.646 8.216 1.00 0.00 H new ATOM 430 N CYS A 28 -2.991 -4.668 1.523 1.00 0.00 N ATOM 431 CA CYS A 28 -2.937 -5.376 0.256 1.00 0.00 C ATOM 432 C CYS A 28 -4.332 -5.926 -0.048 1.00 0.00 C ATOM 433 O CYS A 28 -4.748 -6.927 0.533 1.00 0.00 O ATOM 434 CB CYS A 28 -1.879 -6.480 0.268 1.00 0.00 C ATOM 435 SG CYS A 28 -1.366 -7.071 -1.386 1.00 0.00 S ATOM 0 H CYS A 28 -2.774 -5.239 2.340 1.00 0.00 H new ATOM 0 HA CYS A 28 -2.639 -4.687 -0.534 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.999 -6.114 0.797 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.264 -7.326 0.837 1.00 0.00 H new ATOM 440 N VAL A 29 -5.017 -5.246 -0.956 1.00 0.00 N ATOM 441 CA VAL A 29 -6.346 -5.672 -1.364 1.00 0.00 C ATOM 442 C VAL A 29 -6.247 -6.446 -2.680 1.00 0.00 C ATOM 443 O VAL A 29 -5.956 -5.867 -3.725 1.00 0.00 O ATOM 444 CB VAL A 29 -7.278 -4.461 -1.452 1.00 0.00 C ATOM 445 CG1 VAL A 29 -8.659 -4.870 -1.968 1.00 0.00 C ATOM 446 CG2 VAL A 29 -7.385 -3.753 -0.100 1.00 0.00 C ATOM 0 H VAL A 29 -4.677 -4.404 -1.420 1.00 0.00 H new ATOM 0 HA VAL A 29 -6.776 -6.345 -0.623 1.00 0.00 H new ATOM 0 HB VAL A 29 -6.848 -3.757 -2.165 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -9.302 -3.992 -2.021 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.561 -5.309 -2.961 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -9.099 -5.601 -1.290 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -8.053 -2.896 -0.190 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -7.781 -4.445 0.643 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -6.398 -3.412 0.211 1.00 0.00 H new ATOM 456 N ASN A 30 -6.494 -7.744 -2.584 1.00 0.00 N ATOM 457 CA ASN A 30 -6.628 -8.569 -3.772 1.00 0.00 C ATOM 458 C ASN A 30 -5.344 -8.480 -4.598 1.00 0.00 C ATOM 459 O ASN A 30 -5.391 -8.464 -5.827 1.00 0.00 O ATOM 460 CB ASN A 30 -7.788 -8.089 -4.648 1.00 0.00 C ATOM 461 CG ASN A 30 -9.087 -8.016 -3.845 1.00 0.00 C ATOM 462 OD1 ASN A 30 -9.228 -8.605 -2.787 1.00 0.00 O ATOM 463 ND2 ASN A 30 -10.028 -7.262 -4.407 1.00 0.00 N ATOM 0 H ASN A 30 -6.605 -8.244 -1.702 1.00 0.00 H new ATOM 0 HA ASN A 30 -6.818 -9.593 -3.451 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -7.555 -7.107 -5.060 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -7.916 -8.767 -5.492 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -10.933 -7.150 -3.949 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -9.845 -6.796 -5.295 1.00 0.00 H new ATOM 470 N GLY A 31 -4.225 -8.424 -3.890 1.00 0.00 N ATOM 471 CA GLY A 31 -2.927 -8.569 -4.526 1.00 0.00 C ATOM 472 C GLY A 31 -2.415 -7.221 -5.039 1.00 0.00 C ATOM 473 O GLY A 31 -1.405 -7.163 -5.740 1.00 0.00 O ATOM 0 H GLY A 31 -4.191 -8.280 -2.881 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -2.214 -8.986 -3.815 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -3.000 -9.274 -5.354 1.00 0.00 H new ATOM 477 N PHE A 32 -3.134 -6.171 -4.669 1.00 0.00 N ATOM 478 CA PHE A 32 -2.726 -4.822 -5.023 1.00 0.00 C ATOM 479 C PHE A 32 -2.879 -3.874 -3.833 1.00 0.00 C ATOM 480 O PHE A 32 -3.805 -4.015 -3.037 1.00 0.00 O ATOM 481 CB PHE A 32 -3.647 -4.358 -6.153 1.00 0.00 C ATOM 482 CG PHE A 32 -3.271 -4.912 -7.529 1.00 0.00 C ATOM 483 CD1 PHE A 32 -2.324 -4.285 -8.278 1.00 0.00 C ATOM 484 CD2 PHE A 32 -3.884 -6.029 -8.004 1.00 0.00 C ATOM 485 CE1 PHE A 32 -1.976 -4.799 -9.556 1.00 0.00 C ATOM 486 CE2 PHE A 32 -3.535 -6.542 -9.281 1.00 0.00 C ATOM 487 CZ PHE A 32 -2.589 -5.916 -10.031 1.00 0.00 C ATOM 0 H PHE A 32 -3.997 -6.227 -4.128 1.00 0.00 H new ATOM 0 HA PHE A 32 -1.679 -4.817 -5.325 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -4.669 -4.655 -5.920 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -3.633 -3.269 -6.195 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -1.837 -3.397 -7.901 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -4.636 -6.526 -7.410 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -1.224 -4.302 -10.151 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -4.021 -7.430 -9.657 1.00 0.00 H new ATOM 0 HZ PHE A 32 -2.325 -6.306 -11.003 1.00 0.00 H new ATOM 497 N CYS A 33 -1.956 -2.926 -3.750 1.00 0.00 N ATOM 498 CA CYS A 33 -1.877 -2.059 -2.587 1.00 0.00 C ATOM 499 C CYS A 33 -3.065 -1.095 -2.625 1.00 0.00 C ATOM 500 O CYS A 33 -3.436 -0.602 -3.689 1.00 0.00 O ATOM 501 CB CYS A 33 -0.541 -1.315 -2.526 1.00 0.00 C ATOM 502 SG CYS A 33 0.917 -2.382 -2.230 1.00 0.00 S ATOM 0 H CYS A 33 -1.257 -2.740 -4.469 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.926 -2.659 -1.679 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.397 -0.778 -3.464 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.593 -0.567 -1.735 1.00 0.00 H new ATOM 507 N ASP A 34 -3.629 -0.856 -1.450 1.00 0.00 N ATOM 508 CA ASP A 34 -4.644 0.174 -1.303 1.00 0.00 C ATOM 509 C ASP A 34 -4.217 1.152 -0.207 1.00 0.00 C ATOM 510 O ASP A 34 -4.100 0.772 0.957 1.00 0.00 O ATOM 511 CB ASP A 34 -5.989 -0.432 -0.899 1.00 0.00 C ATOM 512 CG ASP A 34 -7.171 0.538 -0.930 1.00 0.00 C ATOM 513 OD1 ASP A 34 -7.236 1.492 -0.139 1.00 0.00 O ATOM 514 OD2 ASP A 34 -8.065 0.282 -1.824 1.00 0.00 O ATOM 0 H ASP A 34 -3.403 -1.358 -0.591 1.00 0.00 H new ATOM 0 HA ASP A 34 -4.751 0.681 -2.262 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -6.207 -1.268 -1.563 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -5.899 -0.839 0.108 1.00 0.00 H new ATOM 520 N CYS A 35 -3.996 2.392 -0.618 1.00 0.00 N ATOM 521 CA CYS A 35 -3.372 3.370 0.257 1.00 0.00 C ATOM 522 C CYS A 35 -4.456 4.319 0.770 1.00 0.00 C ATOM 523 O CYS A 35 -5.321 4.749 0.007 1.00 0.00 O ATOM 524 CB CYS A 35 -2.242 4.122 -0.451 1.00 0.00 C ATOM 525 SG CYS A 35 -0.882 3.063 -1.066 1.00 0.00 S ATOM 0 H CYS A 35 -4.238 2.742 -1.545 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.908 2.861 1.102 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.663 4.673 -1.292 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.827 4.858 0.238 1.00 0.00 H new ATOM 530 N PHE A 36 -4.375 4.621 2.057 1.00 0.00 N ATOM 531 CA PHE A 36 -5.344 5.504 2.682 1.00 0.00 C ATOM 532 C PHE A 36 -4.766 6.148 3.944 1.00 0.00 C ATOM 533 O PHE A 36 -3.730 5.716 4.447 1.00 0.00 O ATOM 534 CB PHE A 36 -6.549 4.643 3.070 1.00 0.00 C ATOM 535 CG PHE A 36 -6.198 3.446 3.955 1.00 0.00 C ATOM 536 CD1 PHE A 36 -6.179 3.583 5.309 1.00 0.00 C ATOM 537 CD2 PHE A 36 -5.906 2.244 3.390 1.00 0.00 C ATOM 538 CE1 PHE A 36 -5.854 2.471 6.131 1.00 0.00 C ATOM 539 CE2 PHE A 36 -5.581 1.133 4.212 1.00 0.00 C ATOM 540 CZ PHE A 36 -5.562 1.270 5.565 1.00 0.00 C ATOM 541 OXT PHE A 36 -5.442 7.145 4.406 1.00 0.00 O ATOM 0 H PHE A 36 -3.652 4.269 2.685 1.00 0.00 H new ATOM 0 HA PHE A 36 -5.619 6.302 1.992 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -7.276 5.267 3.591 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -7.032 4.282 2.162 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -6.411 4.537 5.758 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -5.921 2.135 2.316 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -5.839 2.580 7.205 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -5.349 0.179 3.763 1.00 0.00 H new ATOM 0 HZ PHE A 36 -5.315 0.424 6.190 1.00 0.00 H new TER 551 PHE A 36