USER MOD reduce.3.24.130724 H: found=0, std=0, add=265, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 265 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 28 SER OG : rot -112:sc= 0.282 USER MOD Set 1.2: A 30 HIS : no HE2:sc= -6.19 X(o=-5.9,f=-6.2!) USER MOD Set 2.1: A 25 THR OG1 : rot 180:sc= -0.214 USER MOD Set 2.2: A 26 SER OG : rot 180:sc= 0.0727 USER MOD Single : A 6 THR OG1 : rot -15:sc= 0.626 USER MOD Single : A 12 GLN : amide:sc= -0.0998 X(o=-0.1,f=0) USER MOD Single : A 13 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -165:sc= -0.0734 (180deg=-0.41) USER MOD Single : A 16 LYS NZ :NH3+ -130:sc= -0.12 (180deg=-0.967) USER MOD Single : A 20 THR OG1 : rot -160:sc= 0 USER MOD Single : A 21 THR OG1 : rot -81:sc= 0.11 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 SER OG : rot 40:sc= 0.34 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 66 N THR A 6 -9.978 -3.294 -2.777 1.00 0.00 N ATOM 67 CA THR A 6 -9.190 -3.706 -3.938 1.00 0.00 C ATOM 68 C THR A 6 -8.370 -2.543 -4.493 1.00 0.00 C ATOM 69 O THR A 6 -8.870 -1.734 -5.275 1.00 0.00 O ATOM 70 CB THR A 6 -10.106 -4.266 -5.028 1.00 0.00 C ATOM 71 OG1 THR A 6 -11.403 -3.706 -4.930 1.00 0.00 O ATOM 72 CG2 THR A 6 -10.251 -5.772 -4.972 1.00 0.00 C ATOM 0 HA THR A 6 -8.499 -4.485 -3.614 1.00 0.00 H new ATOM 0 HB THR A 6 -9.630 -3.997 -5.971 1.00 0.00 H new ATOM 0 HG1 THR A 6 -11.506 -3.270 -4.058 1.00 0.00 H new ATOM 0 HG21 THR A 6 -10.913 -6.104 -5.772 1.00 0.00 H new ATOM 0 HG22 THR A 6 -9.273 -6.237 -5.095 1.00 0.00 H new ATOM 0 HG23 THR A 6 -10.672 -6.061 -4.009 1.00 0.00 H new ATOM 80 N GLY A 7 -7.109 -2.467 -4.079 1.00 0.00 N ATOM 81 CA GLY A 7 -6.241 -1.401 -4.540 1.00 0.00 C ATOM 82 C GLY A 7 -4.794 -1.841 -4.672 1.00 0.00 C ATOM 83 O GLY A 7 -4.505 -3.037 -4.685 1.00 0.00 O ATOM 0 H GLY A 7 -6.674 -3.125 -3.433 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.596 -1.040 -5.505 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.300 -0.563 -3.845 1.00 0.00 H new ATOM 87 N PRO A 8 -3.855 -0.885 -4.778 1.00 0.00 N ATOM 88 CA PRO A 8 -2.426 -1.187 -4.917 1.00 0.00 C ATOM 89 C PRO A 8 -1.791 -1.696 -3.623 1.00 0.00 C ATOM 90 O PRO A 8 -0.620 -2.078 -3.610 1.00 0.00 O ATOM 91 CB PRO A 8 -1.821 0.161 -5.314 1.00 0.00 C ATOM 92 CG PRO A 8 -2.743 1.176 -4.731 1.00 0.00 C ATOM 93 CD PRO A 8 -4.118 0.568 -4.780 1.00 0.00 C ATOM 0 HA PRO A 8 -2.253 -1.985 -5.639 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -0.810 0.272 -4.921 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -1.755 0.262 -6.397 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -2.460 1.417 -3.706 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -2.708 2.106 -5.298 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -4.720 0.868 -3.922 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -4.661 0.876 -5.673 1.00 0.00 H new ATOM 101 N CYS A 9 -2.559 -1.701 -2.535 1.00 0.00 N ATOM 102 CA CYS A 9 -2.051 -2.166 -1.247 1.00 0.00 C ATOM 103 C CYS A 9 -2.667 -3.509 -0.866 1.00 0.00 C ATOM 104 O CYS A 9 -2.004 -4.360 -0.273 1.00 0.00 O ATOM 105 CB CYS A 9 -2.339 -1.134 -0.154 1.00 0.00 C ATOM 106 SG CYS A 9 -0.861 -0.268 0.466 1.00 0.00 S ATOM 0 H CYS A 9 -3.530 -1.390 -2.520 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.973 -2.295 -1.341 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.042 -0.397 -0.542 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.830 -1.634 0.681 1.00 0.00 H new ATOM 111 N CYS A 10 -3.940 -3.692 -1.204 1.00 0.00 N ATOM 112 CA CYS A 10 -4.641 -4.931 -0.889 1.00 0.00 C ATOM 113 C CYS A 10 -4.706 -5.851 -2.103 1.00 0.00 C ATOM 114 O CYS A 10 -5.351 -5.535 -3.102 1.00 0.00 O ATOM 115 CB CYS A 10 -6.054 -4.633 -0.389 1.00 0.00 C ATOM 116 SG CYS A 10 -6.129 -4.104 1.353 1.00 0.00 S ATOM 0 H CYS A 10 -4.505 -2.999 -1.695 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.082 -5.438 -0.102 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.492 -3.855 -1.013 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -6.668 -5.525 -0.514 1.00 0.00 H new ATOM 121 N ARG A 11 -4.037 -6.994 -2.004 1.00 0.00 N ATOM 122 CA ARG A 11 -4.019 -7.969 -3.089 1.00 0.00 C ATOM 123 C ARG A 11 -4.698 -9.273 -2.670 1.00 0.00 C ATOM 124 O ARG A 11 -4.984 -10.129 -3.507 1.00 0.00 O ATOM 125 CB ARG A 11 -2.580 -8.249 -3.526 1.00 0.00 C ATOM 126 CG ARG A 11 -2.477 -8.921 -4.885 1.00 0.00 C ATOM 127 CD ARG A 11 -2.355 -7.899 -6.004 1.00 0.00 C ATOM 128 NE ARG A 11 -0.960 -7.595 -6.318 1.00 0.00 N ATOM 129 CZ ARG A 11 -0.569 -6.976 -7.430 1.00 0.00 C ATOM 130 NH1 ARG A 11 -1.462 -6.593 -8.334 1.00 0.00 N ATOM 131 NH2 ARG A 11 0.719 -6.739 -7.637 1.00 0.00 N ATOM 0 H ARG A 11 -3.499 -7.269 -1.182 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.574 -7.548 -3.928 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.028 -7.310 -3.552 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.099 -8.881 -2.780 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.612 -9.583 -4.900 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.357 -9.542 -5.053 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -2.853 -8.277 -6.897 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -2.870 -6.983 -5.716 1.00 0.00 H new ATOM 0 HE ARG A 11 -0.245 -7.873 -5.646 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.454 -6.772 -8.179 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.156 -6.119 -9.184 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.409 -7.031 -6.945 1.00 0.00 H new ATOM 0 HH22 ARG A 11 1.020 -6.265 -8.489 1.00 0.00 H new ATOM 145 N GLN A 12 -4.951 -9.421 -1.371 1.00 0.00 N ATOM 146 CA GLN A 12 -5.592 -10.623 -0.848 1.00 0.00 C ATOM 147 C GLN A 12 -6.659 -10.278 0.189 1.00 0.00 C ATOM 148 O GLN A 12 -7.132 -11.153 0.915 1.00 0.00 O ATOM 149 CB GLN A 12 -4.547 -11.537 -0.217 1.00 0.00 C ATOM 150 CG GLN A 12 -3.745 -12.339 -1.230 1.00 0.00 C ATOM 151 CD GLN A 12 -2.359 -12.693 -0.728 1.00 0.00 C ATOM 152 OE1 GLN A 12 -1.375 -12.586 -1.460 1.00 0.00 O ATOM 153 NE2 GLN A 12 -2.275 -13.117 0.527 1.00 0.00 N ATOM 0 H GLN A 12 -4.722 -8.724 -0.663 1.00 0.00 H new ATOM 0 HA GLN A 12 -6.075 -11.134 -1.681 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -3.863 -10.934 0.380 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -5.044 -12.225 0.466 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -4.285 -13.255 -1.472 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -3.658 -11.767 -2.154 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -3.117 -13.190 1.098 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -1.368 -13.369 0.920 1.00 0.00 H new ATOM 162 N CYS A 13 -7.030 -9.001 0.255 1.00 0.00 N ATOM 163 CA CYS A 13 -8.039 -8.532 1.204 1.00 0.00 C ATOM 164 C CYS A 13 -7.434 -8.342 2.591 1.00 0.00 C ATOM 165 O CYS A 13 -8.080 -8.614 3.604 1.00 0.00 O ATOM 166 CB CYS A 13 -9.219 -9.508 1.277 1.00 0.00 C ATOM 167 SG CYS A 13 -10.839 -8.708 1.514 1.00 0.00 S ATOM 0 H CYS A 13 -6.645 -8.268 -0.341 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.405 -7.569 0.848 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -9.247 -10.095 0.359 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -9.048 -10.206 2.097 1.00 0.00 H new ATOM 0 HG CYS A 13 -11.769 -9.616 1.561 1.00 0.00 H new ATOM 172 N LYS A 14 -6.192 -7.872 2.630 1.00 0.00 N ATOM 173 CA LYS A 14 -5.501 -7.642 3.891 1.00 0.00 C ATOM 174 C LYS A 14 -4.360 -6.649 3.703 1.00 0.00 C ATOM 175 O LYS A 14 -3.215 -7.047 3.493 1.00 0.00 O ATOM 176 CB LYS A 14 -4.960 -8.960 4.450 1.00 0.00 C ATOM 177 CG LYS A 14 -4.932 -9.010 5.969 1.00 0.00 C ATOM 178 CD LYS A 14 -3.901 -10.006 6.474 1.00 0.00 C ATOM 179 CE LYS A 14 -3.863 -10.046 7.993 1.00 0.00 C ATOM 180 NZ LYS A 14 -3.593 -8.704 8.578 1.00 0.00 N ATOM 0 H LYS A 14 -5.644 -7.643 1.801 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.215 -7.224 4.601 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.573 -9.781 4.079 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.951 -9.119 4.071 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.706 -8.019 6.363 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.918 -9.284 6.343 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.133 -10.999 6.088 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.916 -9.738 6.091 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.814 -10.421 8.370 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.093 -10.745 8.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.324 -8.809 9.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.817 -8.248 8.057 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.449 -8.117 8.509 1.00 0.00 H new ATOM 194 N LEU A 15 -4.693 -5.356 3.768 1.00 0.00 N ATOM 195 CA LEU A 15 -3.716 -4.272 3.598 1.00 0.00 C ATOM 196 C LEU A 15 -2.279 -4.754 3.785 1.00 0.00 C ATOM 197 O LEU A 15 -1.939 -5.354 4.804 1.00 0.00 O ATOM 198 CB LEU A 15 -4.008 -3.115 4.566 1.00 0.00 C ATOM 199 CG LEU A 15 -4.594 -3.499 5.933 1.00 0.00 C ATOM 200 CD1 LEU A 15 -6.079 -3.806 5.819 1.00 0.00 C ATOM 201 CD2 LEU A 15 -3.846 -4.677 6.540 1.00 0.00 C ATOM 0 H LEU A 15 -5.644 -5.030 3.939 1.00 0.00 H new ATOM 0 HA LEU A 15 -3.817 -3.917 2.572 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -3.080 -2.568 4.734 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -4.700 -2.428 4.079 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.472 -2.645 6.599 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -6.471 -4.075 6.800 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -6.605 -2.927 5.447 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -6.227 -4.636 5.129 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.283 -4.926 7.507 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -3.921 -5.537 5.875 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -2.797 -4.412 6.673 1.00 0.00 H new ATOM 213 N LYS A 16 -1.441 -4.494 2.786 1.00 0.00 N ATOM 214 CA LYS A 16 -0.042 -4.906 2.834 1.00 0.00 C ATOM 215 C LYS A 16 0.592 -4.535 4.176 1.00 0.00 C ATOM 216 O LYS A 16 0.273 -3.497 4.755 1.00 0.00 O ATOM 217 CB LYS A 16 0.742 -4.263 1.688 1.00 0.00 C ATOM 218 CG LYS A 16 0.891 -5.163 0.473 1.00 0.00 C ATOM 219 CD LYS A 16 1.613 -4.454 -0.661 1.00 0.00 C ATOM 220 CE LYS A 16 1.032 -4.831 -2.014 1.00 0.00 C ATOM 221 NZ LYS A 16 2.093 -5.004 -3.045 1.00 0.00 N ATOM 0 H LYS A 16 -1.706 -4.000 1.934 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.005 -5.990 2.725 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.242 -3.342 1.388 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.733 -3.985 2.048 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.442 -6.062 0.750 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.094 -5.484 0.134 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.541 -3.375 -0.521 1.00 0.00 H new ATOM 0 HD3 LYS A 16 2.672 -4.709 -0.635 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.463 -5.756 -1.920 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.334 -4.059 -2.337 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.845 -4.456 -3.893 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 3.002 -4.667 -2.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.174 -6.010 -3.294 1.00 0.00 H new ATOM 235 N PRO A 17 1.500 -5.383 4.690 1.00 0.00 N ATOM 236 CA PRO A 17 2.173 -5.139 5.970 1.00 0.00 C ATOM 237 C PRO A 17 2.737 -3.726 6.076 1.00 0.00 C ATOM 238 O PRO A 17 3.504 -3.287 5.218 1.00 0.00 O ATOM 239 CB PRO A 17 3.305 -6.166 5.973 1.00 0.00 C ATOM 240 CG PRO A 17 2.806 -7.281 5.121 1.00 0.00 C ATOM 241 CD PRO A 17 1.940 -6.647 4.066 1.00 0.00 C ATOM 0 HA PRO A 17 1.488 -5.232 6.813 1.00 0.00 H new ATOM 0 HB2 PRO A 17 4.225 -5.742 5.571 1.00 0.00 H new ATOM 0 HB3 PRO A 17 3.526 -6.508 6.984 1.00 0.00 H new ATOM 0 HG2 PRO A 17 3.634 -7.826 4.669 1.00 0.00 H new ATOM 0 HG3 PRO A 17 2.237 -7.998 5.712 1.00 0.00 H new ATOM 0 HD2 PRO A 17 2.496 -6.467 3.146 1.00 0.00 H new ATOM 0 HD3 PRO A 17 1.093 -7.283 3.808 1.00 0.00 H new ATOM 249 N ALA A 18 2.356 -3.019 7.137 1.00 0.00 N ATOM 250 CA ALA A 18 2.827 -1.656 7.360 1.00 0.00 C ATOM 251 C ALA A 18 4.348 -1.580 7.267 1.00 0.00 C ATOM 252 O ALA A 18 5.059 -2.294 7.974 1.00 0.00 O ATOM 253 CB ALA A 18 2.353 -1.149 8.713 1.00 0.00 C ATOM 0 H ALA A 18 1.722 -3.368 7.856 1.00 0.00 H new ATOM 0 HA ALA A 18 2.409 -1.020 6.580 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.712 -0.131 8.866 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.263 -1.158 8.744 1.00 0.00 H new ATOM 0 HB3 ALA A 18 2.744 -1.794 9.500 1.00 0.00 H new ATOM 259 N GLY A 19 4.839 -0.718 6.385 1.00 0.00 N ATOM 260 CA GLY A 19 6.271 -0.572 6.209 1.00 0.00 C ATOM 261 C GLY A 19 6.800 -1.429 5.076 1.00 0.00 C ATOM 262 O GLY A 19 7.987 -1.752 5.034 1.00 0.00 O ATOM 0 H GLY A 19 4.270 -0.117 5.788 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.506 0.474 6.011 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.778 -0.843 7.135 1.00 0.00 H new ATOM 266 N THR A 20 5.915 -1.797 4.153 1.00 0.00 N ATOM 267 CA THR A 20 6.294 -2.620 3.012 1.00 0.00 C ATOM 268 C THR A 20 5.801 -1.991 1.714 1.00 0.00 C ATOM 269 O THR A 20 4.713 -1.417 1.667 1.00 0.00 O ATOM 270 CB THR A 20 5.722 -4.031 3.162 1.00 0.00 C ATOM 271 OG1 THR A 20 6.200 -4.642 4.348 1.00 0.00 O ATOM 272 CG2 THR A 20 6.064 -4.945 2.005 1.00 0.00 C ATOM 0 H THR A 20 4.929 -1.537 4.175 1.00 0.00 H new ATOM 0 HA THR A 20 7.382 -2.683 2.978 1.00 0.00 H new ATOM 0 HB THR A 20 4.640 -3.901 3.192 1.00 0.00 H new ATOM 0 HG1 THR A 20 6.098 -5.614 4.279 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.627 -5.929 2.177 1.00 0.00 H new ATOM 0 HG22 THR A 20 5.665 -4.527 1.081 1.00 0.00 H new ATOM 0 HG23 THR A 20 7.147 -5.038 1.923 1.00 0.00 H new ATOM 280 N THR A 21 6.606 -2.098 0.663 1.00 0.00 N ATOM 281 CA THR A 21 6.245 -1.533 -0.632 1.00 0.00 C ATOM 282 C THR A 21 4.896 -2.060 -1.105 1.00 0.00 C ATOM 283 O THR A 21 4.585 -3.240 -0.945 1.00 0.00 O ATOM 284 CB THR A 21 7.326 -1.836 -1.670 1.00 0.00 C ATOM 285 OG1 THR A 21 8.266 -2.768 -1.165 1.00 0.00 O ATOM 286 CG2 THR A 21 8.086 -0.602 -2.100 1.00 0.00 C ATOM 0 H THR A 21 7.510 -2.569 0.682 1.00 0.00 H new ATOM 0 HA THR A 21 6.165 -0.452 -0.514 1.00 0.00 H new ATOM 0 HB THR A 21 6.799 -2.245 -2.532 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.917 -2.302 -0.599 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.840 -0.878 -2.837 1.00 0.00 H new ATOM 0 HG22 THR A 21 7.394 0.117 -2.540 1.00 0.00 H new ATOM 0 HG23 THR A 21 8.573 -0.154 -1.234 1.00 0.00 H new ATOM 294 N CYS A 22 4.096 -1.170 -1.680 1.00 0.00 N ATOM 295 CA CYS A 22 2.775 -1.535 -2.171 1.00 0.00 C ATOM 296 C CYS A 22 2.582 -1.098 -3.619 1.00 0.00 C ATOM 297 O CYS A 22 1.998 -1.825 -4.423 1.00 0.00 O ATOM 298 CB CYS A 22 1.695 -0.900 -1.292 1.00 0.00 C ATOM 299 SG CYS A 22 1.585 0.916 -1.436 1.00 0.00 S ATOM 0 H CYS A 22 4.341 -0.189 -1.817 1.00 0.00 H new ATOM 0 HA CYS A 22 2.689 -2.621 -2.128 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.729 -1.333 -1.553 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.890 -1.160 -0.252 1.00 0.00 H new ATOM 304 N TRP A 23 3.061 0.099 -3.942 1.00 0.00 N ATOM 305 CA TRP A 23 2.922 0.632 -5.290 1.00 0.00 C ATOM 306 C TRP A 23 4.269 0.741 -5.995 1.00 0.00 C ATOM 307 O TRP A 23 4.546 1.736 -6.664 1.00 0.00 O ATOM 308 CB TRP A 23 2.245 2.001 -5.250 1.00 0.00 C ATOM 309 CG TRP A 23 1.405 2.270 -6.456 1.00 0.00 C ATOM 310 CD1 TRP A 23 0.746 1.345 -7.210 1.00 0.00 C ATOM 311 CD2 TRP A 23 1.138 3.542 -7.054 1.00 0.00 C ATOM 312 NE1 TRP A 23 0.080 1.963 -8.239 1.00 0.00 N ATOM 313 CE2 TRP A 23 0.305 3.311 -8.165 1.00 0.00 C ATOM 314 CE3 TRP A 23 1.519 4.853 -6.759 1.00 0.00 C ATOM 315 CZ2 TRP A 23 -0.152 4.341 -8.978 1.00 0.00 C ATOM 316 CZ3 TRP A 23 1.065 5.876 -7.570 1.00 0.00 C ATOM 317 CH2 TRP A 23 0.236 5.615 -8.667 1.00 0.00 C ATOM 0 H TRP A 23 3.547 0.715 -3.291 1.00 0.00 H new ATOM 0 HA TRP A 23 2.302 -0.064 -5.856 1.00 0.00 H new ATOM 0 HB2 TRP A 23 1.622 2.067 -4.358 1.00 0.00 H new ATOM 0 HB3 TRP A 23 3.007 2.775 -5.164 1.00 0.00 H new ATOM 0 HD1 TRP A 23 0.748 0.281 -7.025 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -0.489 1.494 -8.944 1.00 0.00 H new ATOM 0 HE3 TRP A 23 2.156 5.063 -5.913 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -0.791 4.142 -9.826 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 1.355 6.894 -7.354 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -0.104 6.436 -9.280 1.00 0.00 H new ATOM 328 N LYS A 24 5.098 -0.286 -5.850 1.00 0.00 N ATOM 329 CA LYS A 24 6.410 -0.300 -6.486 1.00 0.00 C ATOM 330 C LYS A 24 6.274 -0.388 -8.005 1.00 0.00 C ATOM 331 O LYS A 24 6.654 -1.387 -8.617 1.00 0.00 O ATOM 332 CB LYS A 24 7.240 -1.475 -5.964 1.00 0.00 C ATOM 333 CG LYS A 24 8.636 -1.548 -6.562 1.00 0.00 C ATOM 334 CD LYS A 24 9.090 -2.987 -6.741 1.00 0.00 C ATOM 335 CE LYS A 24 10.036 -3.129 -7.922 1.00 0.00 C ATOM 336 NZ LYS A 24 9.322 -3.554 -9.158 1.00 0.00 N ATOM 0 H LYS A 24 4.886 -1.118 -5.299 1.00 0.00 H new ATOM 0 HA LYS A 24 6.920 0.631 -6.238 1.00 0.00 H new ATOM 0 HB2 LYS A 24 7.322 -1.398 -4.880 1.00 0.00 H new ATOM 0 HB3 LYS A 24 6.713 -2.405 -6.178 1.00 0.00 H new ATOM 0 HG2 LYS A 24 8.647 -1.039 -7.526 1.00 0.00 H new ATOM 0 HG3 LYS A 24 9.338 -1.022 -5.915 1.00 0.00 H new ATOM 0 HD2 LYS A 24 9.586 -3.329 -5.833 1.00 0.00 H new ATOM 0 HD3 LYS A 24 8.221 -3.628 -6.890 1.00 0.00 H new ATOM 0 HE2 LYS A 24 10.538 -2.178 -8.101 1.00 0.00 H new ATOM 0 HE3 LYS A 24 10.810 -3.858 -7.681 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 10.002 -3.639 -9.940 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 8.864 -4.474 -8.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 8.600 -2.846 -9.403 1.00 0.00 H new ATOM 350 N THR A 25 5.727 0.665 -8.607 1.00 0.00 N ATOM 351 CA THR A 25 5.538 0.709 -10.053 1.00 0.00 C ATOM 352 C THR A 25 6.852 1.014 -10.763 1.00 0.00 C ATOM 353 O THR A 25 7.867 1.287 -10.123 1.00 0.00 O ATOM 354 CB THR A 25 4.486 1.759 -10.422 1.00 0.00 C ATOM 355 OG1 THR A 25 4.229 1.743 -11.815 1.00 0.00 O ATOM 356 CG2 THR A 25 4.889 3.167 -10.046 1.00 0.00 C ATOM 0 H THR A 25 5.407 1.499 -8.115 1.00 0.00 H new ATOM 0 HA THR A 25 5.189 -0.271 -10.379 1.00 0.00 H new ATOM 0 HB THR A 25 3.596 1.489 -9.853 1.00 0.00 H new ATOM 0 HG1 THR A 25 3.553 2.419 -12.031 1.00 0.00 H new ATOM 0 HG21 THR A 25 4.100 3.861 -10.335 1.00 0.00 H new ATOM 0 HG22 THR A 25 5.047 3.225 -8.969 1.00 0.00 H new ATOM 0 HG23 THR A 25 5.812 3.432 -10.562 1.00 0.00 H new ATOM 364 N SER A 26 6.825 0.958 -12.089 1.00 0.00 N ATOM 365 CA SER A 26 8.014 1.221 -12.893 1.00 0.00 C ATOM 366 C SER A 26 8.491 2.663 -12.732 1.00 0.00 C ATOM 367 O SER A 26 9.652 2.972 -13.000 1.00 0.00 O ATOM 368 CB SER A 26 7.729 0.931 -14.367 1.00 0.00 C ATOM 369 OG SER A 26 6.379 1.212 -14.691 1.00 0.00 O ATOM 0 H SER A 26 5.991 0.732 -12.632 1.00 0.00 H new ATOM 0 HA SER A 26 8.806 0.561 -12.539 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.389 1.532 -14.993 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.948 -0.114 -14.584 1.00 0.00 H new ATOM 0 HG SER A 26 6.223 1.020 -15.639 1.00 0.00 H new ATOM 375 N VAL A 27 7.594 3.545 -12.299 1.00 0.00 N ATOM 376 CA VAL A 27 7.940 4.951 -12.115 1.00 0.00 C ATOM 377 C VAL A 27 7.470 5.470 -10.758 1.00 0.00 C ATOM 378 O VAL A 27 7.089 6.633 -10.625 1.00 0.00 O ATOM 379 CB VAL A 27 7.335 5.826 -13.233 1.00 0.00 C ATOM 380 CG1 VAL A 27 5.815 5.810 -13.169 1.00 0.00 C ATOM 381 CG2 VAL A 27 7.866 7.249 -13.146 1.00 0.00 C ATOM 0 H VAL A 27 6.628 3.313 -12.070 1.00 0.00 H new ATOM 0 HA VAL A 27 9.027 5.016 -12.159 1.00 0.00 H new ATOM 0 HB VAL A 27 7.636 5.409 -14.194 1.00 0.00 H new ATOM 0 HG11 VAL A 27 5.411 6.434 -13.966 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.456 4.788 -13.290 1.00 0.00 H new ATOM 0 HG13 VAL A 27 5.487 6.197 -12.204 1.00 0.00 H new ATOM 0 HG21 VAL A 27 7.428 7.850 -13.943 1.00 0.00 H new ATOM 0 HG22 VAL A 27 7.601 7.678 -12.180 1.00 0.00 H new ATOM 0 HG23 VAL A 27 8.951 7.240 -13.253 1.00 0.00 H new ATOM 391 N SER A 28 7.501 4.603 -9.751 1.00 0.00 N ATOM 392 CA SER A 28 7.081 4.979 -8.404 1.00 0.00 C ATOM 393 C SER A 28 7.159 3.789 -7.453 1.00 0.00 C ATOM 394 O SER A 28 7.421 2.661 -7.873 1.00 0.00 O ATOM 395 CB SER A 28 5.654 5.536 -8.423 1.00 0.00 C ATOM 396 OG SER A 28 5.550 6.701 -7.622 1.00 0.00 O ATOM 0 H SER A 28 7.812 3.636 -9.841 1.00 0.00 H new ATOM 0 HA SER A 28 7.761 5.752 -8.047 1.00 0.00 H new ATOM 0 HB2 SER A 28 5.365 5.769 -9.448 1.00 0.00 H new ATOM 0 HB3 SER A 28 4.960 4.778 -8.060 1.00 0.00 H new ATOM 0 HG SER A 28 4.995 6.510 -6.837 1.00 0.00 H new ATOM 402 N SER A 29 6.929 4.048 -6.170 1.00 0.00 N ATOM 403 CA SER A 29 6.971 3.002 -5.155 1.00 0.00 C ATOM 404 C SER A 29 6.643 3.571 -3.780 1.00 0.00 C ATOM 405 O SER A 29 7.362 4.425 -3.262 1.00 0.00 O ATOM 406 CB SER A 29 8.348 2.337 -5.131 1.00 0.00 C ATOM 407 OG SER A 29 9.374 3.294 -4.930 1.00 0.00 O ATOM 0 H SER A 29 6.711 4.976 -5.808 1.00 0.00 H new ATOM 0 HA SER A 29 6.221 2.253 -5.409 1.00 0.00 H new ATOM 0 HB2 SER A 29 8.381 1.591 -4.337 1.00 0.00 H new ATOM 0 HB3 SER A 29 8.517 1.810 -6.070 1.00 0.00 H new ATOM 0 HG SER A 29 9.081 3.953 -4.267 1.00 0.00 H new ATOM 413 N HIS A 30 5.549 3.095 -3.196 1.00 0.00 N ATOM 414 CA HIS A 30 5.120 3.558 -1.882 1.00 0.00 C ATOM 415 C HIS A 30 5.051 2.401 -0.893 1.00 0.00 C ATOM 416 O HIS A 30 4.941 1.240 -1.287 1.00 0.00 O ATOM 417 CB HIS A 30 3.756 4.241 -1.985 1.00 0.00 C ATOM 418 CG HIS A 30 3.683 5.270 -3.070 1.00 0.00 C ATOM 419 ND1 HIS A 30 3.143 6.525 -2.883 1.00 0.00 N ATOM 420 CD2 HIS A 30 4.084 5.226 -4.363 1.00 0.00 C ATOM 421 CE1 HIS A 30 3.215 7.207 -4.013 1.00 0.00 C ATOM 422 NE2 HIS A 30 3.782 6.441 -4.925 1.00 0.00 N ATOM 0 H HIS A 30 4.943 2.388 -3.612 1.00 0.00 H new ATOM 0 HA HIS A 30 5.854 4.277 -1.517 1.00 0.00 H new ATOM 0 HB2 HIS A 30 2.992 3.484 -2.161 1.00 0.00 H new ATOM 0 HB3 HIS A 30 3.522 4.713 -1.031 1.00 0.00 H new ATOM 0 HD1 HIS A 30 2.749 6.873 -2.009 1.00 0.00 H new ATOM 0 HD2 HIS A 30 4.554 4.390 -4.859 1.00 0.00 H new ATOM 0 HE1 HIS A 30 2.869 8.219 -4.164 1.00 0.00 H new ATOM 431 N TYR A 31 5.116 2.724 0.394 1.00 0.00 N ATOM 432 CA TYR A 31 5.060 1.710 1.440 1.00 0.00 C ATOM 433 C TYR A 31 3.696 1.707 2.122 1.00 0.00 C ATOM 434 O TYR A 31 3.203 2.751 2.549 1.00 0.00 O ATOM 435 CB TYR A 31 6.159 1.956 2.476 1.00 0.00 C ATOM 436 CG TYR A 31 7.466 1.270 2.150 1.00 0.00 C ATOM 437 CD1 TYR A 31 8.208 0.640 3.141 1.00 0.00 C ATOM 438 CD2 TYR A 31 7.960 1.254 0.851 1.00 0.00 C ATOM 439 CE1 TYR A 31 9.404 0.013 2.848 1.00 0.00 C ATOM 440 CE2 TYR A 31 9.154 0.628 0.550 1.00 0.00 C ATOM 441 CZ TYR A 31 9.872 0.009 1.551 1.00 0.00 C ATOM 442 OH TYR A 31 11.063 -0.614 1.255 1.00 0.00 O ATOM 0 H TYR A 31 5.208 3.680 0.738 1.00 0.00 H new ATOM 0 HA TYR A 31 5.217 0.736 0.976 1.00 0.00 H new ATOM 0 HB2 TYR A 31 6.333 3.029 2.560 1.00 0.00 H new ATOM 0 HB3 TYR A 31 5.811 1.612 3.450 1.00 0.00 H new ATOM 0 HD1 TYR A 31 7.844 0.640 4.158 1.00 0.00 H new ATOM 0 HD2 TYR A 31 7.401 1.739 0.064 1.00 0.00 H new ATOM 0 HE1 TYR A 31 9.969 -0.471 3.631 1.00 0.00 H new ATOM 0 HE2 TYR A 31 9.523 0.623 -0.465 1.00 0.00 H new ATOM 0 HH TYR A 31 11.249 -0.526 0.297 1.00 0.00 H new ATOM 452 N CYS A 32 3.090 0.528 2.221 1.00 0.00 N ATOM 453 CA CYS A 32 1.784 0.394 2.854 1.00 0.00 C ATOM 454 C CYS A 32 1.886 0.628 4.356 1.00 0.00 C ATOM 455 O CYS A 32 2.935 0.403 4.959 1.00 0.00 O ATOM 456 CB CYS A 32 1.195 -0.992 2.581 1.00 0.00 C ATOM 457 SG CYS A 32 -0.613 -1.002 2.343 1.00 0.00 S ATOM 0 H CYS A 32 3.482 -0.346 1.872 1.00 0.00 H new ATOM 0 HA CYS A 32 1.123 1.149 2.427 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.670 -1.407 1.692 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.444 -1.651 3.413 1.00 0.00 H new ATOM 462 N THR A 33 0.790 1.079 4.955 1.00 0.00 N ATOM 463 CA THR A 33 0.757 1.340 6.388 1.00 0.00 C ATOM 464 C THR A 33 -0.017 0.249 7.122 1.00 0.00 C ATOM 465 O THR A 33 -0.455 0.442 8.256 1.00 0.00 O ATOM 466 CB THR A 33 0.124 2.704 6.665 1.00 0.00 C ATOM 467 OG1 THR A 33 -1.282 2.646 6.508 1.00 0.00 O ATOM 468 CG2 THR A 33 0.642 3.800 5.759 1.00 0.00 C ATOM 0 H THR A 33 -0.087 1.271 4.470 1.00 0.00 H new ATOM 0 HA THR A 33 1.783 1.342 6.755 1.00 0.00 H new ATOM 0 HB THR A 33 0.397 2.945 7.692 1.00 0.00 H new ATOM 0 HG1 THR A 33 -1.668 3.528 6.691 1.00 0.00 H new ATOM 0 HG21 THR A 33 0.152 4.741 6.009 1.00 0.00 H new ATOM 0 HG22 THR A 33 1.719 3.905 5.894 1.00 0.00 H new ATOM 0 HG23 THR A 33 0.429 3.545 4.721 1.00 0.00 H new ATOM 476 N GLY A 34 -0.183 -0.901 6.468 1.00 0.00 N ATOM 477 CA GLY A 34 -0.905 -2.007 7.076 1.00 0.00 C ATOM 478 C GLY A 34 -2.218 -1.578 7.708 1.00 0.00 C ATOM 479 O GLY A 34 -2.585 -2.061 8.779 1.00 0.00 O ATOM 0 H GLY A 34 0.170 -1.085 5.529 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -1.103 -2.766 6.319 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -0.276 -2.471 7.836 1.00 0.00 H new ATOM 483 N ARG A 35 -2.925 -0.668 7.045 1.00 0.00 N ATOM 484 CA ARG A 35 -4.201 -0.176 7.552 1.00 0.00 C ATOM 485 C ARG A 35 -5.238 -0.098 6.438 1.00 0.00 C ATOM 486 O ARG A 35 -6.307 -0.702 6.525 1.00 0.00 O ATOM 487 CB ARG A 35 -4.022 1.200 8.195 1.00 0.00 C ATOM 488 CG ARG A 35 -3.130 1.186 9.424 1.00 0.00 C ATOM 489 CD ARG A 35 -3.943 1.048 10.701 1.00 0.00 C ATOM 490 NE ARG A 35 -3.093 0.983 11.888 1.00 0.00 N ATOM 491 CZ ARG A 35 -3.501 0.522 13.068 1.00 0.00 C ATOM 492 NH1 ARG A 35 -4.744 0.085 13.224 1.00 0.00 N ATOM 493 NH2 ARG A 35 -2.663 0.498 14.095 1.00 0.00 N ATOM 0 H ARG A 35 -2.636 -0.257 6.157 1.00 0.00 H new ATOM 0 HA ARG A 35 -4.558 -0.878 8.305 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -3.600 1.884 7.458 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -5.001 1.593 8.471 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -2.422 0.361 9.351 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -2.545 2.105 9.461 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -4.625 1.894 10.790 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -4.556 0.149 10.645 1.00 0.00 H new ATOM 0 HE ARG A 35 -2.130 1.310 11.807 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -5.393 0.101 12.437 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -5.051 -0.267 14.131 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -1.706 0.833 13.981 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -2.975 0.145 15.000 1.00 0.00 H new ATOM 507 N SER A 36 -4.912 0.649 5.393 1.00 0.00 N ATOM 508 CA SER A 36 -5.809 0.812 4.255 1.00 0.00 C ATOM 509 C SER A 36 -5.194 0.215 2.994 1.00 0.00 C ATOM 510 O SER A 36 -4.027 -0.177 2.989 1.00 0.00 O ATOM 511 CB SER A 36 -6.122 2.293 4.032 1.00 0.00 C ATOM 512 OG SER A 36 -7.358 2.458 3.359 1.00 0.00 O ATOM 0 H SER A 36 -4.030 1.154 5.308 1.00 0.00 H new ATOM 0 HA SER A 36 -6.736 0.283 4.474 1.00 0.00 H new ATOM 0 HB2 SER A 36 -6.155 2.809 4.991 1.00 0.00 H new ATOM 0 HB3 SER A 36 -5.323 2.753 3.450 1.00 0.00 H new ATOM 0 HG SER A 36 -7.535 3.413 3.230 1.00 0.00 H new ATOM 518 N CYS A 37 -5.982 0.147 1.926 1.00 0.00 N ATOM 519 CA CYS A 37 -5.504 -0.405 0.666 1.00 0.00 C ATOM 520 C CYS A 37 -5.204 0.702 -0.342 1.00 0.00 C ATOM 521 O CYS A 37 -5.101 0.448 -1.542 1.00 0.00 O ATOM 522 CB CYS A 37 -6.533 -1.372 0.083 1.00 0.00 C ATOM 523 SG CYS A 37 -7.321 -2.462 1.315 1.00 0.00 S ATOM 0 H CYS A 37 -6.951 0.466 1.909 1.00 0.00 H new ATOM 0 HA CYS A 37 -4.580 -0.946 0.869 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -7.308 -0.797 -0.425 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -6.047 -1.989 -0.673 1.00 0.00 H new ATOM 528 N GLU A 38 -5.061 1.929 0.150 1.00 0.00 N ATOM 529 CA GLU A 38 -4.770 3.068 -0.713 1.00 0.00 C ATOM 530 C GLU A 38 -3.333 3.545 -0.520 1.00 0.00 C ATOM 531 O GLU A 38 -3.013 4.189 0.478 1.00 0.00 O ATOM 532 CB GLU A 38 -5.743 4.213 -0.427 1.00 0.00 C ATOM 533 CG GLU A 38 -5.529 5.430 -1.313 1.00 0.00 C ATOM 534 CD GLU A 38 -6.547 5.521 -2.432 1.00 0.00 C ATOM 535 OE1 GLU A 38 -7.754 5.369 -2.151 1.00 0.00 O ATOM 536 OE2 GLU A 38 -6.136 5.745 -3.591 1.00 0.00 O ATOM 0 H GLU A 38 -5.142 2.159 1.140 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.891 2.748 -1.748 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -6.763 3.853 -0.559 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -5.643 4.512 0.616 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -5.582 6.332 -0.704 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -4.527 5.392 -1.740 1.00 0.00 H new ATOM 543 N CYS A 39 -2.472 3.224 -1.481 1.00 0.00 N ATOM 544 CA CYS A 39 -1.070 3.622 -1.414 1.00 0.00 C ATOM 545 C CYS A 39 -0.937 5.145 -1.427 1.00 0.00 C ATOM 546 O CYS A 39 -1.574 5.822 -2.234 1.00 0.00 O ATOM 547 CB CYS A 39 -0.287 3.020 -2.584 1.00 0.00 C ATOM 548 SG CYS A 39 -0.114 1.207 -2.509 1.00 0.00 S ATOM 0 H CYS A 39 -2.720 2.690 -2.314 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.656 3.245 -0.479 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -0.784 3.289 -3.516 1.00 0.00 H new ATOM 0 HB3 CYS A 39 0.706 3.468 -2.612 1.00 0.00 H new ATOM 553 N PRO A 40 -0.107 5.708 -0.529 1.00 0.00 N ATOM 554 CA PRO A 40 0.099 7.159 -0.449 1.00 0.00 C ATOM 555 C PRO A 40 0.467 7.766 -1.798 1.00 0.00 C ATOM 556 O PRO A 40 0.600 7.056 -2.795 1.00 0.00 O ATOM 557 CB PRO A 40 1.261 7.301 0.535 1.00 0.00 C ATOM 558 CG PRO A 40 1.199 6.073 1.375 1.00 0.00 C ATOM 559 CD PRO A 40 0.694 4.981 0.474 1.00 0.00 C ATOM 0 HA PRO A 40 -0.805 7.682 -0.138 1.00 0.00 H new ATOM 0 HB2 PRO A 40 2.215 7.376 0.013 1.00 0.00 H new ATOM 0 HB3 PRO A 40 1.158 8.201 1.141 1.00 0.00 H new ATOM 0 HG2 PRO A 40 2.181 5.825 1.776 1.00 0.00 H new ATOM 0 HG3 PRO A 40 0.533 6.216 2.226 1.00 0.00 H new ATOM 0 HD2 PRO A 40 1.513 4.431 0.012 1.00 0.00 H new ATOM 0 HD3 PRO A 40 0.091 4.256 1.021 1.00 0.00 H new ATOM 567 N SER A 41 0.632 9.085 -1.822 1.00 0.00 N ATOM 568 CA SER A 41 0.987 9.788 -3.049 1.00 0.00 C ATOM 569 C SER A 41 2.410 10.332 -2.973 1.00 0.00 C ATOM 570 O SER A 41 2.725 11.362 -3.569 1.00 0.00 O ATOM 571 CB SER A 41 0.004 10.932 -3.309 1.00 0.00 C ATOM 572 OG SER A 41 -1.227 10.707 -2.645 1.00 0.00 O ATOM 0 H SER A 41 0.526 9.688 -1.006 1.00 0.00 H new ATOM 0 HA SER A 41 0.933 9.077 -3.874 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.438 11.873 -2.969 1.00 0.00 H new ATOM 0 HB3 SER A 41 -0.170 11.030 -4.381 1.00 0.00 H new ATOM 0 HG SER A 41 -1.837 11.452 -2.825 1.00 0.00 H new ATOM 578 N TYR A 42 3.267 9.629 -2.239 1.00 0.00 N ATOM 579 CA TYR A 42 4.658 10.036 -2.087 1.00 0.00 C ATOM 580 C TYR A 42 5.539 8.836 -1.744 1.00 0.00 C ATOM 581 O TYR A 42 5.113 7.929 -1.028 1.00 0.00 O ATOM 582 CB TYR A 42 4.784 11.109 -1.002 1.00 0.00 C ATOM 583 CG TYR A 42 4.514 10.597 0.396 1.00 0.00 C ATOM 584 CD1 TYR A 42 3.281 10.798 1.004 1.00 0.00 C ATOM 585 CD2 TYR A 42 5.493 9.914 1.106 1.00 0.00 C ATOM 586 CE1 TYR A 42 3.032 10.332 2.281 1.00 0.00 C ATOM 587 CE2 TYR A 42 5.251 9.444 2.383 1.00 0.00 C ATOM 588 CZ TYR A 42 4.019 9.656 2.966 1.00 0.00 C ATOM 589 OH TYR A 42 3.775 9.190 4.237 1.00 0.00 O ATOM 0 H TYR A 42 3.021 8.774 -1.740 1.00 0.00 H new ATOM 0 HA TYR A 42 4.996 10.453 -3.036 1.00 0.00 H new ATOM 0 HB2 TYR A 42 5.788 11.532 -1.037 1.00 0.00 H new ATOM 0 HB3 TYR A 42 4.089 11.919 -1.223 1.00 0.00 H new ATOM 0 HD1 TYR A 42 2.505 11.327 0.470 1.00 0.00 H new ATOM 0 HD2 TYR A 42 6.459 9.747 0.653 1.00 0.00 H new ATOM 0 HE1 TYR A 42 2.068 10.497 2.740 1.00 0.00 H new ATOM 0 HE2 TYR A 42 6.022 8.914 2.922 1.00 0.00 H new ATOM 0 HH TYR A 42 4.574 8.736 4.578 1.00 0.00 H new ATOM 599 N PRO A 43 6.783 8.812 -2.252 1.00 0.00 N ATOM 600 CA PRO A 43 7.719 7.713 -1.993 1.00 0.00 C ATOM 601 C PRO A 43 8.256 7.733 -0.566 1.00 0.00 C ATOM 602 O PRO A 43 8.586 8.791 -0.031 1.00 0.00 O ATOM 603 CB PRO A 43 8.846 7.969 -2.993 1.00 0.00 C ATOM 604 CG PRO A 43 8.820 9.441 -3.218 1.00 0.00 C ATOM 605 CD PRO A 43 7.375 9.850 -3.117 1.00 0.00 C ATOM 0 HA PRO A 43 7.245 6.737 -2.103 1.00 0.00 H new ATOM 0 HB2 PRO A 43 9.809 7.645 -2.597 1.00 0.00 H new ATOM 0 HB3 PRO A 43 8.683 7.423 -3.922 1.00 0.00 H new ATOM 0 HG2 PRO A 43 9.425 9.960 -2.475 1.00 0.00 H new ATOM 0 HG3 PRO A 43 9.230 9.694 -4.196 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.269 10.844 -2.682 1.00 0.00 H new ATOM 0 HD3 PRO A 43 6.896 9.878 -4.096 1.00 0.00 H new