USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 302 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 24 GLN : amide:sc=-0.00522 K(o=-0.0075,f=-0.81) USER MOD Set 1.2: A 27 HIS : no HD1:sc=-0.00229 X(o=-0.0075,f=-0.056) USER MOD Single : A 1 GLY N :NH3+ -123:sc= 0.0804 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc=-0.00144 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 29:sc= 0.278 USER MOD Single : A 6 SER OG : rot 180:sc=-0.000457 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -109:sc= 0.787 (180deg=0.151) USER MOD Single : A 14 GLN : amide:sc= 0.28 X(o=0.28,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.224 USER MOD Single : A 25 ASN : amide:sc= 0.11 K(o=0.11,f=-9.7!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 HIS : no HD1:sc= -0.0553 X(o=-0.055,f=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.0815 X(o=-0.081,f=-0.098) USER MOD Single : A 36 THR OG1 : rot -15:sc= 0.151 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= -0.0873 USER MOD Single : A 44 SER OG : rot -3:sc= 0.548 USER MOD Single : A 45 SER OG : rot 61:sc= 0.649 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.222 -17.134 21.231 1.00 0.00 N ATOM 2 CA GLY A 1 1.514 -16.155 20.426 1.00 0.00 C ATOM 3 C GLY A 1 0.444 -15.423 21.212 1.00 0.00 C ATOM 4 O GLY A 1 0.339 -15.583 22.428 1.00 0.00 O ATOM 0 H1 GLY A 1 3.241 -16.925 21.215 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.875 -17.094 22.211 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.058 -18.085 20.844 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.227 -15.432 20.028 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.056 -16.654 19.572 1.00 0.00 H new ATOM 8 N SER A 2 -0.352 -14.617 20.516 1.00 0.00 N ATOM 9 CA SER A 2 -1.416 -13.854 21.158 1.00 0.00 C ATOM 10 C SER A 2 -2.398 -13.316 20.122 1.00 0.00 C ATOM 11 O SER A 2 -2.000 -12.700 19.133 1.00 0.00 O ATOM 12 CB SER A 2 -0.826 -12.697 21.966 1.00 0.00 C ATOM 13 OG SER A 2 -0.333 -11.678 21.114 1.00 0.00 O ATOM 0 H SER A 2 -0.280 -14.476 19.508 1.00 0.00 H new ATOM 0 HA SER A 2 -1.953 -14.522 21.832 1.00 0.00 H new ATOM 0 HB2 SER A 2 -1.589 -12.285 22.627 1.00 0.00 H new ATOM 0 HB3 SER A 2 -0.020 -13.066 22.600 1.00 0.00 H new ATOM 0 HG SER A 2 0.037 -10.950 21.655 1.00 0.00 H new ATOM 19 N SER A 3 -3.685 -13.554 20.357 1.00 0.00 N ATOM 20 CA SER A 3 -4.726 -13.097 19.443 1.00 0.00 C ATOM 21 C SER A 3 -4.845 -11.577 19.472 1.00 0.00 C ATOM 22 O SER A 3 -4.907 -10.968 20.539 1.00 0.00 O ATOM 23 CB SER A 3 -6.069 -13.733 19.808 1.00 0.00 C ATOM 24 OG SER A 3 -6.992 -13.624 18.739 1.00 0.00 O ATOM 0 H SER A 3 -4.032 -14.060 21.172 1.00 0.00 H new ATOM 0 HA SER A 3 -4.450 -13.403 18.434 1.00 0.00 H new ATOM 0 HB2 SER A 3 -5.921 -14.783 20.059 1.00 0.00 H new ATOM 0 HB3 SER A 3 -6.476 -13.247 20.695 1.00 0.00 H new ATOM 0 HG SER A 3 -7.841 -14.039 18.997 1.00 0.00 H new ATOM 30 N GLY A 4 -4.878 -10.969 18.290 1.00 0.00 N ATOM 31 CA GLY A 4 -4.989 -9.525 18.200 1.00 0.00 C ATOM 32 C GLY A 4 -5.512 -9.066 16.854 1.00 0.00 C ATOM 33 O GLY A 4 -6.645 -8.598 16.747 1.00 0.00 O ATOM 0 H GLY A 4 -4.830 -11.451 17.393 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.653 -9.165 18.986 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.012 -9.077 18.378 1.00 0.00 H new ATOM 37 N SER A 5 -4.684 -9.199 15.823 1.00 0.00 N ATOM 38 CA SER A 5 -5.067 -8.789 14.477 1.00 0.00 C ATOM 39 C SER A 5 -6.147 -9.709 13.915 1.00 0.00 C ATOM 40 O SER A 5 -5.994 -10.931 13.907 1.00 0.00 O ATOM 41 CB SER A 5 -3.847 -8.793 13.553 1.00 0.00 C ATOM 42 OG SER A 5 -3.320 -10.101 13.409 1.00 0.00 O ATOM 0 H SER A 5 -3.744 -9.587 15.894 1.00 0.00 H new ATOM 0 HA SER A 5 -5.469 -7.777 14.533 1.00 0.00 H new ATOM 0 HB2 SER A 5 -4.126 -8.400 12.575 1.00 0.00 H new ATOM 0 HB3 SER A 5 -3.080 -8.131 13.955 1.00 0.00 H new ATOM 0 HG SER A 5 -4.040 -10.757 13.515 1.00 0.00 H new ATOM 48 N SER A 6 -7.238 -9.113 13.447 1.00 0.00 N ATOM 49 CA SER A 6 -8.346 -9.877 12.887 1.00 0.00 C ATOM 50 C SER A 6 -9.035 -9.098 11.771 1.00 0.00 C ATOM 51 O SER A 6 -9.692 -8.088 12.018 1.00 0.00 O ATOM 52 CB SER A 6 -9.358 -10.225 13.980 1.00 0.00 C ATOM 53 OG SER A 6 -8.746 -10.958 15.027 1.00 0.00 O ATOM 0 H SER A 6 -7.379 -8.103 13.444 1.00 0.00 H new ATOM 0 HA SER A 6 -7.943 -10.799 12.468 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.795 -9.310 14.380 1.00 0.00 H new ATOM 0 HB3 SER A 6 -10.174 -10.808 13.552 1.00 0.00 H new ATOM 0 HG SER A 6 -9.413 -11.167 15.714 1.00 0.00 H new ATOM 59 N GLY A 7 -8.879 -9.576 10.540 1.00 0.00 N ATOM 60 CA GLY A 7 -9.490 -8.913 9.403 1.00 0.00 C ATOM 61 C GLY A 7 -8.771 -9.211 8.102 1.00 0.00 C ATOM 62 O GLY A 7 -7.546 -9.125 8.029 1.00 0.00 O ATOM 0 H GLY A 7 -8.340 -10.411 10.310 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.530 -9.227 9.320 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.495 -7.836 9.574 1.00 0.00 H new ATOM 66 N SER A 8 -9.535 -9.563 7.073 1.00 0.00 N ATOM 67 CA SER A 8 -8.963 -9.881 5.770 1.00 0.00 C ATOM 68 C SER A 8 -8.750 -8.614 4.947 1.00 0.00 C ATOM 69 O SER A 8 -9.143 -8.542 3.784 1.00 0.00 O ATOM 70 CB SER A 8 -9.873 -10.848 5.011 1.00 0.00 C ATOM 71 OG SER A 8 -11.153 -10.280 4.794 1.00 0.00 O ATOM 0 H SER A 8 -10.552 -9.635 7.116 1.00 0.00 H new ATOM 0 HA SER A 8 -7.995 -10.356 5.932 1.00 0.00 H new ATOM 0 HB2 SER A 8 -9.419 -11.105 4.054 1.00 0.00 H new ATOM 0 HB3 SER A 8 -9.974 -11.775 5.575 1.00 0.00 H new ATOM 0 HG SER A 8 -11.715 -10.917 4.306 1.00 0.00 H new ATOM 77 N GLY A 9 -8.124 -7.615 5.562 1.00 0.00 N ATOM 78 CA GLY A 9 -7.869 -6.363 4.873 1.00 0.00 C ATOM 79 C GLY A 9 -9.115 -5.794 4.225 1.00 0.00 C ATOM 80 O GLY A 9 -10.061 -5.412 4.914 1.00 0.00 O ATOM 0 H GLY A 9 -7.789 -7.650 6.525 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.468 -5.638 5.581 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.106 -6.520 4.111 1.00 0.00 H new ATOM 84 N GLU A 10 -9.116 -5.734 2.897 1.00 0.00 N ATOM 85 CA GLU A 10 -10.256 -5.204 2.158 1.00 0.00 C ATOM 86 C GLU A 10 -10.440 -3.715 2.436 1.00 0.00 C ATOM 87 O GLU A 10 -11.560 -3.240 2.626 1.00 0.00 O ATOM 88 CB GLU A 10 -11.531 -5.964 2.528 1.00 0.00 C ATOM 89 CG GLU A 10 -12.582 -5.962 1.430 1.00 0.00 C ATOM 90 CD GLU A 10 -13.448 -4.718 1.455 1.00 0.00 C ATOM 91 OE1 GLU A 10 -13.929 -4.351 2.547 1.00 0.00 O ATOM 92 OE2 GLU A 10 -13.646 -4.112 0.381 1.00 0.00 O ATOM 0 H GLU A 10 -8.341 -6.045 2.311 1.00 0.00 H new ATOM 0 HA GLU A 10 -10.059 -5.336 1.094 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -11.272 -6.995 2.769 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -11.958 -5.523 3.429 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -12.090 -6.038 0.461 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -13.215 -6.843 1.536 1.00 0.00 H new ATOM 99 N LYS A 11 -9.332 -2.982 2.459 1.00 0.00 N ATOM 100 CA LYS A 11 -9.368 -1.547 2.712 1.00 0.00 C ATOM 101 C LYS A 11 -8.787 -0.771 1.534 1.00 0.00 C ATOM 102 O LYS A 11 -7.716 -1.090 1.018 1.00 0.00 O ATOM 103 CB LYS A 11 -8.591 -1.214 3.989 1.00 0.00 C ATOM 104 CG LYS A 11 -9.140 -1.896 5.230 1.00 0.00 C ATOM 105 CD LYS A 11 -10.477 -1.306 5.645 1.00 0.00 C ATOM 106 CE LYS A 11 -11.319 -2.315 6.411 1.00 0.00 C ATOM 107 NZ LYS A 11 -12.094 -3.198 5.496 1.00 0.00 N ATOM 0 H LYS A 11 -8.397 -3.359 2.305 1.00 0.00 H new ATOM 0 HA LYS A 11 -10.410 -1.252 2.840 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.549 -1.504 3.856 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.605 -0.135 4.142 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -9.256 -2.963 5.039 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.427 -1.794 6.048 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.310 -0.425 6.265 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -11.020 -0.975 4.760 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -10.672 -2.924 7.042 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -12.005 -1.787 7.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -13.104 -2.955 5.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -11.759 -3.066 4.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -11.961 -4.191 5.777 1.00 0.00 H new ATOM 121 N PRO A 12 -9.508 0.273 1.099 1.00 0.00 N ATOM 122 CA PRO A 12 -9.082 1.117 -0.021 1.00 0.00 C ATOM 123 C PRO A 12 -7.869 1.974 0.326 1.00 0.00 C ATOM 124 O PRO A 12 -7.118 2.390 -0.555 1.00 0.00 O ATOM 125 CB PRO A 12 -10.304 2.001 -0.284 1.00 0.00 C ATOM 126 CG PRO A 12 -11.025 2.047 1.019 1.00 0.00 C ATOM 127 CD PRO A 12 -10.794 0.711 1.668 1.00 0.00 C ATOM 0 HA PRO A 12 -8.774 0.525 -0.883 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.008 2.999 -0.608 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.933 1.583 -1.070 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.648 2.855 1.645 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.089 2.229 0.870 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -10.745 0.795 2.754 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.595 0.009 1.438 1.00 0.00 H new ATOM 135 N PHE A 13 -7.684 2.233 1.617 1.00 0.00 N ATOM 136 CA PHE A 13 -6.563 3.041 2.081 1.00 0.00 C ATOM 137 C PHE A 13 -5.416 2.156 2.559 1.00 0.00 C ATOM 138 O PHE A 13 -5.350 1.787 3.731 1.00 0.00 O ATOM 139 CB PHE A 13 -7.009 3.971 3.211 1.00 0.00 C ATOM 140 CG PHE A 13 -8.284 4.707 2.913 1.00 0.00 C ATOM 141 CD1 PHE A 13 -8.336 5.649 1.898 1.00 0.00 C ATOM 142 CD2 PHE A 13 -9.432 4.457 3.648 1.00 0.00 C ATOM 143 CE1 PHE A 13 -9.507 6.327 1.621 1.00 0.00 C ATOM 144 CE2 PHE A 13 -10.607 5.132 3.376 1.00 0.00 C ATOM 145 CZ PHE A 13 -10.644 6.069 2.362 1.00 0.00 C ATOM 0 H PHE A 13 -8.296 1.895 2.360 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.210 3.642 1.243 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -7.141 3.386 4.121 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.218 4.695 3.408 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.450 5.856 1.316 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -9.408 3.726 4.443 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -9.534 7.058 0.826 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -11.495 4.927 3.956 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.560 6.599 2.149 1.00 0.00 H new ATOM 155 N GLN A 14 -4.514 1.819 1.642 1.00 0.00 N ATOM 156 CA GLN A 14 -3.371 0.976 1.969 1.00 0.00 C ATOM 157 C GLN A 14 -2.060 1.685 1.644 1.00 0.00 C ATOM 158 O GLN A 14 -1.907 2.267 0.569 1.00 0.00 O ATOM 159 CB GLN A 14 -3.451 -0.348 1.207 1.00 0.00 C ATOM 160 CG GLN A 14 -4.637 -1.210 1.608 1.00 0.00 C ATOM 161 CD GLN A 14 -4.379 -2.690 1.402 1.00 0.00 C ATOM 162 OE1 GLN A 14 -5.043 -3.341 0.595 1.00 0.00 O ATOM 163 NE2 GLN A 14 -3.410 -3.229 2.132 1.00 0.00 N ATOM 0 H GLN A 14 -4.553 2.117 0.667 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.397 0.773 3.040 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.509 -0.140 0.139 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -2.532 -0.909 1.373 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -4.875 -1.029 2.656 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -5.510 -0.913 1.027 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -2.885 -2.652 2.789 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.190 -4.220 2.036 1.00 0.00 H new ATOM 172 N CYS A 15 -1.117 1.634 2.578 1.00 0.00 N ATOM 173 CA CYS A 15 0.180 2.272 2.392 1.00 0.00 C ATOM 174 C CYS A 15 0.798 1.869 1.056 1.00 0.00 C ATOM 175 O CYS A 15 0.282 0.994 0.362 1.00 0.00 O ATOM 176 CB CYS A 15 1.125 1.898 3.536 1.00 0.00 C ATOM 177 SG CYS A 15 2.363 3.176 3.926 1.00 0.00 S ATOM 0 H CYS A 15 -1.227 1.157 3.473 1.00 0.00 H new ATOM 0 HA CYS A 15 0.029 3.351 2.392 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.534 1.695 4.429 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.642 0.973 3.279 1.00 0.00 H new ATOM 182 N GLU A 16 1.906 2.513 0.704 1.00 0.00 N ATOM 183 CA GLU A 16 2.593 2.222 -0.549 1.00 0.00 C ATOM 184 C GLU A 16 3.998 1.687 -0.287 1.00 0.00 C ATOM 185 O GLU A 16 4.578 1.001 -1.127 1.00 0.00 O ATOM 186 CB GLU A 16 2.668 3.478 -1.419 1.00 0.00 C ATOM 187 CG GLU A 16 1.481 3.642 -2.354 1.00 0.00 C ATOM 188 CD GLU A 16 1.748 4.637 -3.467 1.00 0.00 C ATOM 189 OE1 GLU A 16 1.547 5.848 -3.239 1.00 0.00 O ATOM 190 OE2 GLU A 16 2.158 4.205 -4.564 1.00 0.00 O ATOM 0 H GLU A 16 2.347 3.239 1.268 1.00 0.00 H new ATOM 0 HA GLU A 16 2.024 1.457 -1.077 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.735 4.354 -0.773 1.00 0.00 H new ATOM 0 HB3 GLU A 16 3.584 3.447 -2.010 1.00 0.00 H new ATOM 0 HG2 GLU A 16 1.230 2.675 -2.789 1.00 0.00 H new ATOM 0 HG3 GLU A 16 0.614 3.968 -1.780 1.00 0.00 H new ATOM 197 N GLU A 17 4.538 2.008 0.885 1.00 0.00 N ATOM 198 CA GLU A 17 5.876 1.561 1.257 1.00 0.00 C ATOM 199 C GLU A 17 5.809 0.300 2.115 1.00 0.00 C ATOM 200 O GLU A 17 6.739 -0.506 2.126 1.00 0.00 O ATOM 201 CB GLU A 17 6.615 2.667 2.013 1.00 0.00 C ATOM 202 CG GLU A 17 8.113 2.436 2.117 1.00 0.00 C ATOM 203 CD GLU A 17 8.865 2.920 0.892 1.00 0.00 C ATOM 204 OE1 GLU A 17 8.384 2.673 -0.234 1.00 0.00 O ATOM 205 OE2 GLU A 17 9.933 3.545 1.059 1.00 0.00 O ATOM 0 H GLU A 17 4.070 2.575 1.592 1.00 0.00 H new ATOM 0 HA GLU A 17 6.422 1.329 0.342 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.436 3.619 1.513 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.198 2.751 3.017 1.00 0.00 H new ATOM 0 HG2 GLU A 17 8.495 2.949 2.999 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.304 1.372 2.259 1.00 0.00 H new ATOM 212 N CYS A 18 4.703 0.138 2.833 1.00 0.00 N ATOM 213 CA CYS A 18 4.514 -1.022 3.695 1.00 0.00 C ATOM 214 C CYS A 18 3.121 -1.618 3.507 1.00 0.00 C ATOM 215 O CYS A 18 2.730 -2.543 4.217 1.00 0.00 O ATOM 216 CB CYS A 18 4.721 -0.634 5.160 1.00 0.00 C ATOM 217 SG CYS A 18 3.299 0.223 5.911 1.00 0.00 S ATOM 0 H CYS A 18 3.924 0.796 2.835 1.00 0.00 H new ATOM 0 HA CYS A 18 5.253 -1.774 3.418 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.935 -1.534 5.736 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.599 0.008 5.234 1.00 0.00 H new ATOM 222 N GLY A 19 2.378 -1.079 2.545 1.00 0.00 N ATOM 223 CA GLY A 19 1.038 -1.570 2.281 1.00 0.00 C ATOM 224 C GLY A 19 0.299 -1.951 3.548 1.00 0.00 C ATOM 225 O GLY A 19 0.171 -3.132 3.870 1.00 0.00 O ATOM 0 H GLY A 19 2.680 -0.312 1.944 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.472 -0.804 1.751 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.095 -2.437 1.623 1.00 0.00 H new ATOM 229 N LYS A 20 -0.187 -0.948 4.272 1.00 0.00 N ATOM 230 CA LYS A 20 -0.916 -1.183 5.512 1.00 0.00 C ATOM 231 C LYS A 20 -2.422 -1.167 5.269 1.00 0.00 C ATOM 232 O LYS A 20 -2.875 -1.060 4.130 1.00 0.00 O ATOM 233 CB LYS A 20 -0.546 -0.125 6.554 1.00 0.00 C ATOM 234 CG LYS A 20 0.635 -0.516 7.426 1.00 0.00 C ATOM 235 CD LYS A 20 0.185 -1.259 8.673 1.00 0.00 C ATOM 236 CE LYS A 20 -0.441 -0.315 9.688 1.00 0.00 C ATOM 237 NZ LYS A 20 -1.194 -1.053 10.740 1.00 0.00 N ATOM 0 H LYS A 20 -0.089 0.036 4.021 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.636 -2.167 5.887 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.316 0.810 6.044 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.410 0.063 7.191 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.319 -1.143 6.854 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.188 0.378 7.714 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.535 -2.030 8.399 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.038 -1.766 9.124 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.339 0.287 10.154 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.113 0.375 9.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.606 -0.375 11.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.955 -1.607 10.298 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.548 -1.693 11.245 1.00 0.00 H new ATOM 251 N ARG A 21 -3.192 -1.272 6.347 1.00 0.00 N ATOM 252 CA ARG A 21 -4.647 -1.269 6.251 1.00 0.00 C ATOM 253 C ARG A 21 -5.253 -0.241 7.202 1.00 0.00 C ATOM 254 O ARG A 21 -5.014 -0.279 8.409 1.00 0.00 O ATOM 255 CB ARG A 21 -5.203 -2.659 6.564 1.00 0.00 C ATOM 256 CG ARG A 21 -4.905 -3.691 5.488 1.00 0.00 C ATOM 257 CD ARG A 21 -4.859 -5.098 6.063 1.00 0.00 C ATOM 258 NE ARG A 21 -4.688 -6.109 5.023 1.00 0.00 N ATOM 259 CZ ARG A 21 -5.023 -7.385 5.177 1.00 0.00 C ATOM 260 NH1 ARG A 21 -5.544 -7.804 6.322 1.00 0.00 N ATOM 261 NH2 ARG A 21 -4.837 -8.245 4.184 1.00 0.00 N ATOM 0 H ARG A 21 -2.832 -1.360 7.297 1.00 0.00 H new ATOM 0 HA ARG A 21 -4.918 -0.998 5.231 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.786 -3.003 7.511 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -6.282 -2.588 6.698 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -5.668 -3.639 4.711 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.951 -3.459 5.014 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -4.039 -5.171 6.778 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -5.779 -5.295 6.613 1.00 0.00 H new ATOM 0 HE ARG A 21 -4.290 -5.819 4.130 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -5.689 -7.146 7.088 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -5.800 -8.785 6.437 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -4.437 -7.926 3.302 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -5.094 -9.225 4.303 1.00 0.00 H new ATOM 275 N PHE A 22 -6.038 0.678 6.649 1.00 0.00 N ATOM 276 CA PHE A 22 -6.677 1.718 7.447 1.00 0.00 C ATOM 277 C PHE A 22 -8.120 1.936 7.002 1.00 0.00 C ATOM 278 O PHE A 22 -8.444 1.808 5.820 1.00 0.00 O ATOM 279 CB PHE A 22 -5.894 3.028 7.338 1.00 0.00 C ATOM 280 CG PHE A 22 -4.411 2.856 7.506 1.00 0.00 C ATOM 281 CD1 PHE A 22 -3.852 2.745 8.769 1.00 0.00 C ATOM 282 CD2 PHE A 22 -3.577 2.807 6.401 1.00 0.00 C ATOM 283 CE1 PHE A 22 -2.488 2.587 8.927 1.00 0.00 C ATOM 284 CE2 PHE A 22 -2.212 2.648 6.553 1.00 0.00 C ATOM 285 CZ PHE A 22 -1.667 2.539 7.818 1.00 0.00 C ATOM 0 H PHE A 22 -6.247 0.724 5.652 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.682 1.391 8.487 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.091 3.480 6.366 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.259 3.724 8.093 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.489 2.782 9.640 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.998 2.894 5.410 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.065 2.501 9.917 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.572 2.609 5.684 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.601 2.416 7.939 1.00 0.00 H new ATOM 295 N THR A 23 -8.984 2.266 7.956 1.00 0.00 N ATOM 296 CA THR A 23 -10.393 2.500 7.664 1.00 0.00 C ATOM 297 C THR A 23 -10.594 3.841 6.969 1.00 0.00 C ATOM 298 O THR A 23 -11.190 3.910 5.894 1.00 0.00 O ATOM 299 CB THR A 23 -11.246 2.466 8.946 1.00 0.00 C ATOM 300 OG1 THR A 23 -10.800 3.476 9.858 1.00 0.00 O ATOM 301 CG2 THR A 23 -11.165 1.101 9.614 1.00 0.00 C ATOM 0 H THR A 23 -8.733 2.377 8.938 1.00 0.00 H new ATOM 0 HA THR A 23 -10.716 1.698 7.001 1.00 0.00 H new ATOM 0 HB THR A 23 -12.283 2.658 8.671 1.00 0.00 H new ATOM 0 HG1 THR A 23 -11.348 3.449 10.670 1.00 0.00 H new ATOM 0 HG21 THR A 23 -11.775 1.101 10.517 1.00 0.00 H new ATOM 0 HG22 THR A 23 -11.532 0.338 8.928 1.00 0.00 H new ATOM 0 HG23 THR A 23 -10.129 0.885 9.876 1.00 0.00 H new ATOM 309 N GLN A 24 -10.094 4.905 7.588 1.00 0.00 N ATOM 310 CA GLN A 24 -10.220 6.245 7.027 1.00 0.00 C ATOM 311 C GLN A 24 -8.945 6.651 6.295 1.00 0.00 C ATOM 312 O GLN A 24 -7.901 6.020 6.450 1.00 0.00 O ATOM 313 CB GLN A 24 -10.531 7.256 8.132 1.00 0.00 C ATOM 314 CG GLN A 24 -11.920 7.099 8.728 1.00 0.00 C ATOM 315 CD GLN A 24 -12.148 8.002 9.924 1.00 0.00 C ATOM 316 OE1 GLN A 24 -11.226 8.281 10.691 1.00 0.00 O ATOM 317 NE2 GLN A 24 -13.382 8.465 10.090 1.00 0.00 N ATOM 0 H GLN A 24 -9.598 4.865 8.478 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.041 6.236 6.311 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.791 7.153 8.925 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.429 8.264 7.730 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.666 7.319 7.964 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.067 6.061 9.028 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -14.116 8.208 9.430 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -13.595 9.077 10.877 1.00 0.00 H new ATOM 326 N ASN A 25 -9.040 7.708 5.494 1.00 0.00 N ATOM 327 CA ASN A 25 -7.894 8.197 4.736 1.00 0.00 C ATOM 328 C ASN A 25 -6.893 8.896 5.652 1.00 0.00 C ATOM 329 O ASN A 25 -5.696 8.613 5.612 1.00 0.00 O ATOM 330 CB ASN A 25 -8.355 9.158 3.639 1.00 0.00 C ATOM 331 CG ASN A 25 -9.525 10.018 4.077 1.00 0.00 C ATOM 332 OD1 ASN A 25 -9.642 10.375 5.249 1.00 0.00 O ATOM 333 ND2 ASN A 25 -10.398 10.353 3.134 1.00 0.00 N ATOM 0 H ASN A 25 -9.898 8.242 5.353 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.402 7.340 4.276 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -7.523 9.801 3.350 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -8.638 8.587 2.755 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -11.206 10.929 3.369 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -10.260 10.034 2.175 1.00 0.00 H new ATOM 340 N SER A 26 -7.394 9.809 6.478 1.00 0.00 N ATOM 341 CA SER A 26 -6.544 10.551 7.402 1.00 0.00 C ATOM 342 C SER A 26 -5.494 9.638 8.027 1.00 0.00 C ATOM 343 O SER A 26 -4.295 9.908 7.950 1.00 0.00 O ATOM 344 CB SER A 26 -7.391 11.198 8.499 1.00 0.00 C ATOM 345 OG SER A 26 -6.573 11.750 9.517 1.00 0.00 O ATOM 0 H SER A 26 -8.383 10.053 6.526 1.00 0.00 H new ATOM 0 HA SER A 26 -6.033 11.332 6.839 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.016 11.979 8.067 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.062 10.455 8.930 1.00 0.00 H new ATOM 0 HG SER A 26 -7.138 12.159 10.205 1.00 0.00 H new ATOM 351 N HIS A 27 -5.953 8.555 8.646 1.00 0.00 N ATOM 352 CA HIS A 27 -5.054 7.600 9.285 1.00 0.00 C ATOM 353 C HIS A 27 -3.903 7.233 8.354 1.00 0.00 C ATOM 354 O HIS A 27 -2.757 7.106 8.788 1.00 0.00 O ATOM 355 CB HIS A 27 -5.820 6.340 9.690 1.00 0.00 C ATOM 356 CG HIS A 27 -6.839 6.577 10.762 1.00 0.00 C ATOM 357 ND1 HIS A 27 -8.067 5.951 10.784 1.00 0.00 N ATOM 358 CD2 HIS A 27 -6.806 7.377 11.853 1.00 0.00 C ATOM 359 CE1 HIS A 27 -8.746 6.356 11.842 1.00 0.00 C ATOM 360 NE2 HIS A 27 -8.003 7.222 12.508 1.00 0.00 N ATOM 0 H HIS A 27 -6.942 8.317 8.719 1.00 0.00 H new ATOM 0 HA HIS A 27 -4.641 8.068 10.179 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.318 5.929 8.812 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.110 5.588 10.035 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -5.990 8.018 12.153 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -9.740 6.034 12.116 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -8.274 7.698 13.368 1.00 0.00 H new ATOM 368 N LEU A 28 -4.214 7.062 7.074 1.00 0.00 N ATOM 369 CA LEU A 28 -3.205 6.708 6.082 1.00 0.00 C ATOM 370 C LEU A 28 -2.277 7.887 5.804 1.00 0.00 C ATOM 371 O LEU A 28 -1.055 7.739 5.793 1.00 0.00 O ATOM 372 CB LEU A 28 -3.875 6.255 4.783 1.00 0.00 C ATOM 373 CG LEU A 28 -2.965 6.152 3.559 1.00 0.00 C ATOM 374 CD1 LEU A 28 -2.045 4.947 3.676 1.00 0.00 C ATOM 375 CD2 LEU A 28 -3.793 6.072 2.285 1.00 0.00 C ATOM 0 H LEU A 28 -5.157 7.163 6.699 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.610 5.887 6.482 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.332 5.280 4.954 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.683 6.950 4.553 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.348 7.050 3.512 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.405 4.891 2.795 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.427 5.047 4.568 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.643 4.038 3.749 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.129 5.999 1.424 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.436 5.192 2.323 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.408 6.967 2.194 1.00 0.00 H new ATOM 387 N HIS A 29 -2.867 9.057 5.582 1.00 0.00 N ATOM 388 CA HIS A 29 -2.093 10.263 5.307 1.00 0.00 C ATOM 389 C HIS A 29 -1.071 10.516 6.412 1.00 0.00 C ATOM 390 O HIS A 29 0.085 10.837 6.139 1.00 0.00 O ATOM 391 CB HIS A 29 -3.021 11.470 5.168 1.00 0.00 C ATOM 392 CG HIS A 29 -3.839 11.454 3.914 1.00 0.00 C ATOM 393 ND1 HIS A 29 -5.035 12.129 3.787 1.00 0.00 N ATOM 394 CD2 HIS A 29 -3.627 10.843 2.725 1.00 0.00 C ATOM 395 CE1 HIS A 29 -5.524 11.931 2.576 1.00 0.00 C ATOM 396 NE2 HIS A 29 -4.688 11.154 1.911 1.00 0.00 N ATOM 0 H HIS A 29 -3.877 9.196 5.587 1.00 0.00 H new ATOM 0 HA HIS A 29 -1.559 10.116 4.368 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -3.690 11.505 6.028 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -2.424 12.382 5.191 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -2.780 10.225 2.465 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -6.450 12.336 2.194 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -4.811 10.837 0.949 1.00 0.00 H new ATOM 404 N SER A 30 -1.507 10.371 7.659 1.00 0.00 N ATOM 405 CA SER A 30 -0.632 10.588 8.805 1.00 0.00 C ATOM 406 C SER A 30 0.309 9.404 9.003 1.00 0.00 C ATOM 407 O SER A 30 1.246 9.467 9.799 1.00 0.00 O ATOM 408 CB SER A 30 -1.461 10.812 10.071 1.00 0.00 C ATOM 409 OG SER A 30 -1.942 12.144 10.137 1.00 0.00 O ATOM 0 H SER A 30 -2.461 10.104 7.902 1.00 0.00 H new ATOM 0 HA SER A 30 -0.032 11.477 8.609 1.00 0.00 H new ATOM 0 HB2 SER A 30 -2.301 10.118 10.087 1.00 0.00 H new ATOM 0 HB3 SER A 30 -0.853 10.598 10.950 1.00 0.00 H new ATOM 0 HG SER A 30 -2.470 12.261 10.954 1.00 0.00 H new ATOM 415 N HIS A 31 0.052 8.324 8.272 1.00 0.00 N ATOM 416 CA HIS A 31 0.876 7.124 8.365 1.00 0.00 C ATOM 417 C HIS A 31 2.002 7.156 7.336 1.00 0.00 C ATOM 418 O HIS A 31 3.142 6.806 7.639 1.00 0.00 O ATOM 419 CB HIS A 31 0.019 5.874 8.162 1.00 0.00 C ATOM 420 CG HIS A 31 0.816 4.608 8.077 1.00 0.00 C ATOM 421 ND1 HIS A 31 1.446 4.041 9.164 1.00 0.00 N ATOM 422 CD2 HIS A 31 1.082 3.799 7.025 1.00 0.00 C ATOM 423 CE1 HIS A 31 2.066 2.938 8.785 1.00 0.00 C ATOM 424 NE2 HIS A 31 1.860 2.768 7.492 1.00 0.00 N ATOM 0 H HIS A 31 -0.720 8.255 7.609 1.00 0.00 H new ATOM 0 HA HIS A 31 1.319 7.094 9.361 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.690 5.792 8.985 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.565 5.988 7.249 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.435 4.415 10.113 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.745 3.938 6.008 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.643 2.286 9.424 1.00 0.00 H new ATOM 432 N GLN A 32 1.672 7.576 6.119 1.00 0.00 N ATOM 433 CA GLN A 32 2.656 7.652 5.045 1.00 0.00 C ATOM 434 C GLN A 32 3.893 8.423 5.493 1.00 0.00 C ATOM 435 O GLN A 32 5.022 7.970 5.303 1.00 0.00 O ATOM 436 CB GLN A 32 2.045 8.317 3.811 1.00 0.00 C ATOM 437 CG GLN A 32 1.173 7.385 2.986 1.00 0.00 C ATOM 438 CD GLN A 32 0.843 7.951 1.619 1.00 0.00 C ATOM 439 OE1 GLN A 32 1.734 8.355 0.870 1.00 0.00 O ATOM 440 NE2 GLN A 32 -0.442 7.984 1.285 1.00 0.00 N ATOM 0 H GLN A 32 0.732 7.869 5.852 1.00 0.00 H new ATOM 0 HA GLN A 32 2.957 6.636 4.790 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.449 9.173 4.128 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.847 8.702 3.182 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.682 6.429 2.866 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.247 7.187 3.526 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.147 7.639 1.936 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.724 8.354 0.377 1.00 0.00 H new ATOM 449 N ARG A 33 3.672 9.591 6.089 1.00 0.00 N ATOM 450 CA ARG A 33 4.769 10.426 6.563 1.00 0.00 C ATOM 451 C ARG A 33 5.711 9.629 7.460 1.00 0.00 C ATOM 452 O ARG A 33 6.893 9.952 7.581 1.00 0.00 O ATOM 453 CB ARG A 33 4.225 11.636 7.324 1.00 0.00 C ATOM 454 CG ARG A 33 3.388 11.266 8.537 1.00 0.00 C ATOM 455 CD ARG A 33 4.243 11.146 9.789 1.00 0.00 C ATOM 456 NE ARG A 33 3.511 10.533 10.895 1.00 0.00 N ATOM 457 CZ ARG A 33 3.820 10.720 12.173 1.00 0.00 C ATOM 458 NH1 ARG A 33 4.841 11.498 12.505 1.00 0.00 N ATOM 459 NH2 ARG A 33 3.107 10.128 13.123 1.00 0.00 N ATOM 0 H ARG A 33 2.744 9.980 6.255 1.00 0.00 H new ATOM 0 HA ARG A 33 5.329 10.773 5.695 1.00 0.00 H new ATOM 0 HB2 ARG A 33 5.060 12.258 7.646 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.621 12.239 6.646 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.617 12.021 8.693 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.876 10.321 8.353 1.00 0.00 H new ATOM 0 HD2 ARG A 33 5.129 10.552 9.567 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.589 12.135 10.088 1.00 0.00 H new ATOM 0 HE ARG A 33 2.720 9.929 10.674 1.00 0.00 H new ATOM 0 HH11 ARG A 33 5.392 11.955 11.778 1.00 0.00 H new ATOM 0 HH12 ARG A 33 5.076 11.640 13.487 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.321 9.529 12.872 1.00 0.00 H new ATOM 0 HH22 ARG A 33 3.345 10.272 14.104 1.00 0.00 H new ATOM 473 N VAL A 34 5.180 8.585 8.089 1.00 0.00 N ATOM 474 CA VAL A 34 5.972 7.741 8.975 1.00 0.00 C ATOM 475 C VAL A 34 7.234 7.244 8.277 1.00 0.00 C ATOM 476 O VAL A 34 8.309 7.198 8.875 1.00 0.00 O ATOM 477 CB VAL A 34 5.161 6.529 9.469 1.00 0.00 C ATOM 478 CG1 VAL A 34 5.991 5.683 10.423 1.00 0.00 C ATOM 479 CG2 VAL A 34 3.872 6.987 10.134 1.00 0.00 C ATOM 0 H VAL A 34 4.204 8.304 8.001 1.00 0.00 H new ATOM 0 HA VAL A 34 6.251 8.355 9.831 1.00 0.00 H new ATOM 0 HB VAL A 34 4.901 5.913 8.608 1.00 0.00 H new ATOM 0 HG11 VAL A 34 5.401 4.831 10.761 1.00 0.00 H new ATOM 0 HG12 VAL A 34 6.883 5.325 9.910 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.284 6.286 11.283 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.311 6.118 10.477 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.109 7.625 10.985 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.271 7.546 9.417 1.00 0.00 H new ATOM 489 N HIS A 35 7.094 6.873 7.008 1.00 0.00 N ATOM 490 CA HIS A 35 8.224 6.380 6.228 1.00 0.00 C ATOM 491 C HIS A 35 8.959 7.531 5.549 1.00 0.00 C ATOM 492 O HIS A 35 9.660 7.335 4.555 1.00 0.00 O ATOM 493 CB HIS A 35 7.746 5.375 5.178 1.00 0.00 C ATOM 494 CG HIS A 35 6.818 4.334 5.725 1.00 0.00 C ATOM 495 ND1 HIS A 35 7.255 3.126 6.226 1.00 0.00 N ATOM 496 CD2 HIS A 35 5.470 4.326 5.849 1.00 0.00 C ATOM 497 CE1 HIS A 35 6.216 2.419 6.633 1.00 0.00 C ATOM 498 NE2 HIS A 35 5.121 3.125 6.416 1.00 0.00 N ATOM 0 H HIS A 35 6.211 6.904 6.499 1.00 0.00 H new ATOM 0 HA HIS A 35 8.915 5.883 6.909 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.243 5.913 4.375 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.613 4.882 4.737 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.228 2.825 6.275 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.795 5.117 5.557 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.255 1.432 7.069 1.00 0.00 H new ATOM 506 N THR A 36 8.794 8.734 6.091 1.00 0.00 N ATOM 507 CA THR A 36 9.440 9.917 5.536 1.00 0.00 C ATOM 508 C THR A 36 10.926 9.674 5.304 1.00 0.00 C ATOM 509 O THR A 36 11.574 10.401 4.552 1.00 0.00 O ATOM 510 CB THR A 36 9.269 11.136 6.463 1.00 0.00 C ATOM 511 OG1 THR A 36 9.986 12.257 5.934 1.00 0.00 O ATOM 512 CG2 THR A 36 9.770 10.824 7.865 1.00 0.00 C ATOM 0 H THR A 36 8.219 8.914 6.914 1.00 0.00 H new ATOM 0 HA THR A 36 8.956 10.124 4.582 1.00 0.00 H new ATOM 0 HB THR A 36 8.207 11.377 6.519 1.00 0.00 H new ATOM 0 HG1 THR A 36 10.612 11.950 5.246 1.00 0.00 H new ATOM 0 HG21 THR A 36 9.639 11.699 8.501 1.00 0.00 H new ATOM 0 HG22 THR A 36 9.204 9.988 8.276 1.00 0.00 H new ATOM 0 HG23 THR A 36 10.827 10.560 7.823 1.00 0.00 H new ATOM 520 N GLY A 37 11.462 8.645 5.954 1.00 0.00 N ATOM 521 CA GLY A 37 12.869 8.324 5.804 1.00 0.00 C ATOM 522 C GLY A 37 13.173 6.877 6.137 1.00 0.00 C ATOM 523 O GLY A 37 12.678 5.965 5.476 1.00 0.00 O ATOM 0 H GLY A 37 10.946 8.028 6.582 1.00 0.00 H new ATOM 0 HA2 GLY A 37 13.178 8.530 4.779 1.00 0.00 H new ATOM 0 HA3 GLY A 37 13.458 8.974 6.452 1.00 0.00 H new ATOM 527 N GLU A 38 13.989 6.666 7.164 1.00 0.00 N ATOM 528 CA GLU A 38 14.360 5.319 7.582 1.00 0.00 C ATOM 529 C GLU A 38 13.403 4.799 8.651 1.00 0.00 C ATOM 530 O GLU A 38 13.768 4.676 9.821 1.00 0.00 O ATOM 531 CB GLU A 38 15.794 5.302 8.113 1.00 0.00 C ATOM 532 CG GLU A 38 16.847 5.465 7.029 1.00 0.00 C ATOM 533 CD GLU A 38 16.922 4.267 6.103 1.00 0.00 C ATOM 534 OE1 GLU A 38 16.120 4.203 5.148 1.00 0.00 O ATOM 535 OE2 GLU A 38 17.783 3.392 6.335 1.00 0.00 O ATOM 0 H GLU A 38 14.406 7.411 7.722 1.00 0.00 H new ATOM 0 HA GLU A 38 14.296 4.665 6.712 1.00 0.00 H new ATOM 0 HB2 GLU A 38 15.911 6.102 8.845 1.00 0.00 H new ATOM 0 HB3 GLU A 38 15.967 4.362 8.637 1.00 0.00 H new ATOM 0 HG2 GLU A 38 16.626 6.358 6.444 1.00 0.00 H new ATOM 0 HG3 GLU A 38 17.820 5.621 7.494 1.00 0.00 H new ATOM 542 N LYS A 39 12.176 4.495 8.242 1.00 0.00 N ATOM 543 CA LYS A 39 11.166 3.987 9.162 1.00 0.00 C ATOM 544 C LYS A 39 11.305 4.637 10.535 1.00 0.00 C ATOM 545 O LYS A 39 11.378 3.963 11.563 1.00 0.00 O ATOM 546 CB LYS A 39 11.283 2.467 9.292 1.00 0.00 C ATOM 547 CG LYS A 39 10.007 1.798 9.776 1.00 0.00 C ATOM 548 CD LYS A 39 10.193 0.299 9.945 1.00 0.00 C ATOM 549 CE LYS A 39 8.862 -0.436 9.902 1.00 0.00 C ATOM 550 NZ LYS A 39 9.031 -1.866 9.524 1.00 0.00 N ATOM 0 H LYS A 39 11.857 4.592 7.278 1.00 0.00 H new ATOM 0 HA LYS A 39 10.185 4.237 8.758 1.00 0.00 H new ATOM 0 HB2 LYS A 39 11.558 2.048 8.324 1.00 0.00 H new ATOM 0 HB3 LYS A 39 12.092 2.231 9.983 1.00 0.00 H new ATOM 0 HG2 LYS A 39 9.703 2.237 10.726 1.00 0.00 H new ATOM 0 HG3 LYS A 39 9.203 1.988 9.065 1.00 0.00 H new ATOM 0 HD2 LYS A 39 10.844 -0.079 9.157 1.00 0.00 H new ATOM 0 HD3 LYS A 39 10.691 0.098 10.894 1.00 0.00 H new ATOM 0 HE2 LYS A 39 8.380 -0.373 10.878 1.00 0.00 H new ATOM 0 HE3 LYS A 39 8.200 0.053 9.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 8.102 -2.332 9.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 9.467 -1.927 8.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 9.642 -2.339 10.220 1.00 0.00 H new ATOM 564 N PRO A 40 11.342 5.977 10.555 1.00 0.00 N ATOM 565 CA PRO A 40 11.471 6.747 11.796 1.00 0.00 C ATOM 566 C PRO A 40 10.215 6.671 12.658 1.00 0.00 C ATOM 567 O PRO A 40 9.097 6.663 12.144 1.00 0.00 O ATOM 568 CB PRO A 40 11.695 8.179 11.304 1.00 0.00 C ATOM 569 CG PRO A 40 11.070 8.217 9.953 1.00 0.00 C ATOM 570 CD PRO A 40 11.261 6.845 9.368 1.00 0.00 C ATOM 0 HA PRO A 40 12.274 6.369 12.429 1.00 0.00 H new ATOM 0 HB2 PRO A 40 11.234 8.905 11.974 1.00 0.00 H new ATOM 0 HB3 PRO A 40 12.757 8.420 11.256 1.00 0.00 H new ATOM 0 HG2 PRO A 40 10.012 8.468 10.020 1.00 0.00 H new ATOM 0 HG3 PRO A 40 11.539 8.976 9.327 1.00 0.00 H new ATOM 0 HD2 PRO A 40 10.430 6.565 8.721 1.00 0.00 H new ATOM 0 HD3 PRO A 40 12.167 6.788 8.765 1.00 0.00 H new ATOM 578 N SER A 41 10.407 6.616 13.972 1.00 0.00 N ATOM 579 CA SER A 41 9.290 6.538 14.906 1.00 0.00 C ATOM 580 C SER A 41 8.895 7.927 15.399 1.00 0.00 C ATOM 581 O SER A 41 7.770 8.376 15.189 1.00 0.00 O ATOM 582 CB SER A 41 9.652 5.646 16.095 1.00 0.00 C ATOM 583 OG SER A 41 10.869 6.060 16.690 1.00 0.00 O ATOM 0 H SER A 41 11.326 6.624 14.414 1.00 0.00 H new ATOM 0 HA SER A 41 8.440 6.103 14.381 1.00 0.00 H new ATOM 0 HB2 SER A 41 8.852 5.678 16.835 1.00 0.00 H new ATOM 0 HB3 SER A 41 9.739 4.611 15.764 1.00 0.00 H new ATOM 0 HG SER A 41 11.078 5.476 17.448 1.00 0.00 H new ATOM 589 N GLY A 42 9.832 8.602 16.058 1.00 0.00 N ATOM 590 CA GLY A 42 9.565 9.933 16.572 1.00 0.00 C ATOM 591 C GLY A 42 10.662 10.431 17.490 1.00 0.00 C ATOM 592 O GLY A 42 11.536 9.675 17.915 1.00 0.00 O ATOM 0 H GLY A 42 10.771 8.251 16.245 1.00 0.00 H new ATOM 0 HA2 GLY A 42 9.452 10.625 15.738 1.00 0.00 H new ATOM 0 HA3 GLY A 42 8.618 9.927 17.112 1.00 0.00 H new ATOM 596 N PRO A 43 10.627 11.734 17.809 1.00 0.00 N ATOM 597 CA PRO A 43 11.620 12.362 18.685 1.00 0.00 C ATOM 598 C PRO A 43 11.488 11.903 20.134 1.00 0.00 C ATOM 599 O PRO A 43 10.688 12.447 20.896 1.00 0.00 O ATOM 600 CB PRO A 43 11.305 13.855 18.566 1.00 0.00 C ATOM 601 CG PRO A 43 9.865 13.909 18.187 1.00 0.00 C ATOM 602 CD PRO A 43 9.614 12.693 17.338 1.00 0.00 C ATOM 0 HA PRO A 43 12.639 12.103 18.397 1.00 0.00 H new ATOM 0 HB2 PRO A 43 11.486 14.374 19.507 1.00 0.00 H new ATOM 0 HB3 PRO A 43 11.931 14.333 17.812 1.00 0.00 H new ATOM 0 HG2 PRO A 43 9.228 13.905 19.072 1.00 0.00 H new ATOM 0 HG3 PRO A 43 9.640 14.822 17.636 1.00 0.00 H new ATOM 0 HD2 PRO A 43 8.603 12.309 17.475 1.00 0.00 H new ATOM 0 HD3 PRO A 43 9.731 12.913 16.277 1.00 0.00 H new ATOM 610 N SER A 44 12.276 10.901 20.507 1.00 0.00 N ATOM 611 CA SER A 44 12.244 10.367 21.864 1.00 0.00 C ATOM 612 C SER A 44 10.811 10.275 22.377 1.00 0.00 C ATOM 613 O SER A 44 10.526 10.624 23.523 1.00 0.00 O ATOM 614 CB SER A 44 13.078 11.245 22.799 1.00 0.00 C ATOM 615 OG SER A 44 12.500 12.531 22.941 1.00 0.00 O ATOM 0 H SER A 44 12.945 10.442 19.889 1.00 0.00 H new ATOM 0 HA SER A 44 12.669 9.364 21.844 1.00 0.00 H new ATOM 0 HB2 SER A 44 13.157 10.768 23.776 1.00 0.00 H new ATOM 0 HB3 SER A 44 14.091 11.339 22.407 1.00 0.00 H new ATOM 0 HG SER A 44 11.709 12.599 22.367 1.00 0.00 H new ATOM 621 N SER A 45 9.911 9.802 21.521 1.00 0.00 N ATOM 622 CA SER A 45 8.506 9.667 21.885 1.00 0.00 C ATOM 623 C SER A 45 8.037 8.224 21.717 1.00 0.00 C ATOM 624 O SER A 45 8.503 7.507 20.832 1.00 0.00 O ATOM 625 CB SER A 45 7.644 10.598 21.030 1.00 0.00 C ATOM 626 OG SER A 45 7.840 11.953 21.395 1.00 0.00 O ATOM 0 H SER A 45 10.130 9.506 20.570 1.00 0.00 H new ATOM 0 HA SER A 45 8.400 9.946 22.933 1.00 0.00 H new ATOM 0 HB2 SER A 45 7.891 10.462 19.977 1.00 0.00 H new ATOM 0 HB3 SER A 45 6.593 10.335 21.147 1.00 0.00 H new ATOM 0 HG SER A 45 8.779 12.196 21.257 1.00 0.00 H new ATOM 632 N GLY A 46 7.111 7.806 22.574 1.00 0.00 N ATOM 633 CA GLY A 46 6.595 6.451 22.505 1.00 0.00 C ATOM 634 C GLY A 46 6.333 6.002 21.081 1.00 0.00 C ATOM 635 O GLY A 46 5.805 6.786 20.294 1.00 0.00 O ATOM 0 H GLY A 46 6.709 8.381 23.315 1.00 0.00 H new ATOM 0 HA2 GLY A 46 7.307 5.770 22.972 1.00 0.00 H new ATOM 0 HA3 GLY A 46 5.670 6.388 23.078 1.00 0.00 H new TER 639 GLY A 46 HETATM 640 ZN ZN A 201 3.194 2.411 6.006 1.00 0.00 ZN