USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 310 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 200 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 200 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot -57:sc= 0.54 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 MET CE :methyl 133:sc= -0.147 (180deg=-1.07) USER MOD Single : A 11 LYS NZ :NH3+ -144:sc= -0.0559 (180deg=-1.21) USER MOD Single : A 12 THR OG1 : rot 49:sc=0.000573 USER MOD Single : A 14 LYS NZ :NH3+ 152:sc= -0.0491 (180deg=-1.11) USER MOD Single : A 20 MET CE :methyl -168:sc= -0.0569 (180deg=-0.626) USER MOD Single : A 21 CYS SG : rot 180:sc= 0.0522 USER MOD Single : A 23 SER OG : rot 180:sc= -0.0328 USER MOD Single : A 24 GLN : amide:sc=-0.00062 X(o=-0.00062,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -1.55! C(o=-1.5!,f=-2.4!) USER MOD Single : A 33 ASN : amide:sc= 0.0359 X(o=0.036,f=-0.25) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 64:sc= 0.559 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -3.792 12.630 -33.868 1.00 0.00 N ATOM 2 CA GLY A 1 -3.043 11.730 -33.010 1.00 0.00 C ATOM 3 C GLY A 1 -2.872 12.276 -31.606 1.00 0.00 C ATOM 4 O GLY A 1 -3.160 11.588 -30.626 1.00 0.00 O ATOM 0 H1 GLY A 1 -3.882 12.212 -34.816 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.739 12.784 -33.467 1.00 0.00 H new ATOM 0 H3 GLY A 1 -3.293 13.540 -33.937 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -3.554 10.768 -32.963 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -2.062 11.548 -33.448 1.00 0.00 H new ATOM 8 N SER A 2 -2.401 13.515 -31.507 1.00 0.00 N ATOM 9 CA SER A 2 -2.187 14.151 -30.213 1.00 0.00 C ATOM 10 C SER A 2 -2.881 15.509 -30.153 1.00 0.00 C ATOM 11 O SER A 2 -2.886 16.258 -31.129 1.00 0.00 O ATOM 12 CB SER A 2 -0.691 14.317 -29.943 1.00 0.00 C ATOM 13 OG SER A 2 -0.043 13.059 -29.869 1.00 0.00 O ATOM 0 H SER A 2 -2.160 14.098 -32.308 1.00 0.00 H new ATOM 0 HA SER A 2 -2.618 13.509 -29.445 1.00 0.00 H new ATOM 0 HB2 SER A 2 -0.240 14.916 -30.734 1.00 0.00 H new ATOM 0 HB3 SER A 2 -0.545 14.860 -29.009 1.00 0.00 H new ATOM 0 HG SER A 2 0.913 13.193 -29.697 1.00 0.00 H new ATOM 19 N SER A 3 -3.464 15.818 -28.999 1.00 0.00 N ATOM 20 CA SER A 3 -4.164 17.083 -28.812 1.00 0.00 C ATOM 21 C SER A 3 -3.445 17.955 -27.787 1.00 0.00 C ATOM 22 O SER A 3 -3.021 17.476 -26.736 1.00 0.00 O ATOM 23 CB SER A 3 -5.605 16.832 -28.363 1.00 0.00 C ATOM 24 OG SER A 3 -6.330 16.120 -29.351 1.00 0.00 O ATOM 0 H SER A 3 -3.465 15.210 -28.180 1.00 0.00 H new ATOM 0 HA SER A 3 -4.175 17.608 -29.767 1.00 0.00 H new ATOM 0 HB2 SER A 3 -5.606 16.268 -27.430 1.00 0.00 H new ATOM 0 HB3 SER A 3 -6.097 17.783 -28.161 1.00 0.00 H new ATOM 0 HG SER A 3 -7.247 15.971 -29.040 1.00 0.00 H new ATOM 30 N GLY A 4 -3.311 19.240 -28.102 1.00 0.00 N ATOM 31 CA GLY A 4 -2.643 20.159 -27.200 1.00 0.00 C ATOM 32 C GLY A 4 -3.078 19.976 -25.759 1.00 0.00 C ATOM 33 O GLY A 4 -2.319 20.264 -24.833 1.00 0.00 O ATOM 0 H GLY A 4 -3.653 19.660 -28.966 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.565 20.015 -27.272 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.849 21.183 -27.511 1.00 0.00 H new ATOM 37 N SER A 5 -4.303 19.498 -25.568 1.00 0.00 N ATOM 38 CA SER A 5 -4.840 19.282 -24.230 1.00 0.00 C ATOM 39 C SER A 5 -4.502 17.881 -23.729 1.00 0.00 C ATOM 40 O SER A 5 -5.380 17.142 -23.282 1.00 0.00 O ATOM 41 CB SER A 5 -6.356 19.486 -24.226 1.00 0.00 C ATOM 42 OG SER A 5 -6.885 19.356 -22.918 1.00 0.00 O ATOM 0 H SER A 5 -4.943 19.253 -26.324 1.00 0.00 H new ATOM 0 HA SER A 5 -4.382 20.009 -23.560 1.00 0.00 H new ATOM 0 HB2 SER A 5 -6.594 20.473 -24.621 1.00 0.00 H new ATOM 0 HB3 SER A 5 -6.826 18.757 -24.886 1.00 0.00 H new ATOM 0 HG SER A 5 -6.647 18.478 -22.555 1.00 0.00 H new ATOM 48 N SER A 6 -3.224 17.524 -23.806 1.00 0.00 N ATOM 49 CA SER A 6 -2.770 16.211 -23.364 1.00 0.00 C ATOM 50 C SER A 6 -2.696 16.146 -21.841 1.00 0.00 C ATOM 51 O SER A 6 -2.315 17.114 -21.185 1.00 0.00 O ATOM 52 CB SER A 6 -1.400 15.892 -23.966 1.00 0.00 C ATOM 53 OG SER A 6 -0.371 16.597 -23.293 1.00 0.00 O ATOM 0 H SER A 6 -2.485 18.125 -24.170 1.00 0.00 H new ATOM 0 HA SER A 6 -3.492 15.470 -23.708 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.212 14.820 -23.903 1.00 0.00 H new ATOM 0 HB3 SER A 6 -1.394 16.155 -25.024 1.00 0.00 H new ATOM 0 HG SER A 6 0.495 16.375 -23.695 1.00 0.00 H new ATOM 59 N GLY A 7 -3.064 14.995 -21.286 1.00 0.00 N ATOM 60 CA GLY A 7 -3.033 14.823 -19.845 1.00 0.00 C ATOM 61 C GLY A 7 -2.774 13.386 -19.438 1.00 0.00 C ATOM 62 O GLY A 7 -2.802 12.483 -20.273 1.00 0.00 O ATOM 0 H GLY A 7 -3.383 14.179 -21.808 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.258 15.462 -19.422 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.983 15.152 -19.422 1.00 0.00 H new ATOM 66 N MET A 8 -2.519 13.174 -18.151 1.00 0.00 N ATOM 67 CA MET A 8 -2.254 11.836 -17.635 1.00 0.00 C ATOM 68 C MET A 8 -3.527 11.205 -17.080 1.00 0.00 C ATOM 69 O MET A 8 -3.985 10.174 -17.572 1.00 0.00 O ATOM 70 CB MET A 8 -1.181 11.890 -16.546 1.00 0.00 C ATOM 71 CG MET A 8 -0.371 10.609 -16.427 1.00 0.00 C ATOM 72 SD MET A 8 -1.295 9.273 -15.645 1.00 0.00 S ATOM 73 CE MET A 8 -1.264 9.797 -13.932 1.00 0.00 C ATOM 0 H MET A 8 -2.490 13.911 -17.447 1.00 0.00 H new ATOM 0 HA MET A 8 -1.894 11.220 -18.459 1.00 0.00 H new ATOM 0 HB2 MET A 8 -0.505 12.720 -16.754 1.00 0.00 H new ATOM 0 HB3 MET A 8 -1.657 12.099 -15.588 1.00 0.00 H new ATOM 0 HG2 MET A 8 -0.052 10.292 -17.420 1.00 0.00 H new ATOM 0 HG3 MET A 8 0.532 10.807 -15.850 1.00 0.00 H new ATOM 0 HE1 MET A 8 -2.265 9.716 -13.509 1.00 0.00 H new ATOM 0 HE2 MET A 8 -0.579 9.162 -13.370 1.00 0.00 H new ATOM 0 HE3 MET A 8 -0.929 10.832 -13.874 1.00 0.00 H new ATOM 83 N GLY A 9 -4.093 11.830 -16.053 1.00 0.00 N ATOM 84 CA GLY A 9 -5.307 11.314 -15.448 1.00 0.00 C ATOM 85 C GLY A 9 -5.481 11.773 -14.014 1.00 0.00 C ATOM 86 O GLY A 9 -4.506 12.093 -13.336 1.00 0.00 O ATOM 0 H GLY A 9 -3.733 12.685 -15.629 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.167 11.635 -16.036 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.289 10.225 -15.478 1.00 0.00 H new ATOM 90 N GLU A 10 -6.727 11.807 -13.552 1.00 0.00 N ATOM 91 CA GLU A 10 -7.025 12.233 -12.189 1.00 0.00 C ATOM 92 C GLU A 10 -6.355 11.312 -11.173 1.00 0.00 C ATOM 93 O GLU A 10 -6.179 10.119 -11.420 1.00 0.00 O ATOM 94 CB GLU A 10 -8.537 12.253 -11.956 1.00 0.00 C ATOM 95 CG GLU A 10 -8.977 13.258 -10.904 1.00 0.00 C ATOM 96 CD GLU A 10 -9.060 14.671 -11.446 1.00 0.00 C ATOM 97 OE1 GLU A 10 -8.090 15.117 -12.094 1.00 0.00 O ATOM 98 OE2 GLU A 10 -10.096 15.332 -11.223 1.00 0.00 O ATOM 0 H GLU A 10 -7.546 11.545 -14.101 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.631 13.241 -12.056 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.038 12.481 -12.897 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.863 11.258 -11.654 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -9.951 12.965 -10.512 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -8.277 13.234 -10.069 1.00 0.00 H new ATOM 105 N LYS A 11 -5.982 11.876 -10.029 1.00 0.00 N ATOM 106 CA LYS A 11 -5.332 11.108 -8.973 1.00 0.00 C ATOM 107 C LYS A 11 -6.307 10.122 -8.339 1.00 0.00 C ATOM 108 O LYS A 11 -6.926 10.415 -7.315 1.00 0.00 O ATOM 109 CB LYS A 11 -4.771 12.047 -7.903 1.00 0.00 C ATOM 110 CG LYS A 11 -4.280 11.327 -6.659 1.00 0.00 C ATOM 111 CD LYS A 11 -3.316 12.188 -5.861 1.00 0.00 C ATOM 112 CE LYS A 11 -4.054 13.222 -5.024 1.00 0.00 C ATOM 113 NZ LYS A 11 -4.407 14.430 -5.820 1.00 0.00 N ATOM 0 H LYS A 11 -6.119 12.863 -9.809 1.00 0.00 H new ATOM 0 HA LYS A 11 -4.512 10.545 -9.419 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.948 12.620 -8.330 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.543 12.762 -7.618 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.131 11.057 -6.034 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.788 10.398 -6.946 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.714 11.554 -5.210 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.629 12.692 -6.540 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.962 12.778 -4.616 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.433 13.514 -4.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.326 15.276 -5.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.759 14.515 -6.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.384 14.344 -6.167 1.00 0.00 H new ATOM 127 N THR A 12 -6.440 8.950 -8.952 1.00 0.00 N ATOM 128 CA THR A 12 -7.339 7.920 -8.447 1.00 0.00 C ATOM 129 C THR A 12 -6.885 6.531 -8.882 1.00 0.00 C ATOM 130 O THR A 12 -7.042 6.152 -10.043 1.00 0.00 O ATOM 131 CB THR A 12 -8.784 8.150 -8.930 1.00 0.00 C ATOM 132 OG1 THR A 12 -8.778 8.647 -10.273 1.00 0.00 O ATOM 133 CG2 THR A 12 -9.508 9.133 -8.023 1.00 0.00 C ATOM 0 H THR A 12 -5.936 8.690 -9.800 1.00 0.00 H new ATOM 0 HA THR A 12 -7.312 7.983 -7.359 1.00 0.00 H new ATOM 0 HB THR A 12 -9.311 7.196 -8.898 1.00 0.00 H new ATOM 0 HG1 THR A 12 -8.199 8.084 -10.828 1.00 0.00 H new ATOM 0 HG21 THR A 12 -10.526 9.279 -8.384 1.00 0.00 H new ATOM 0 HG22 THR A 12 -9.536 8.738 -7.007 1.00 0.00 H new ATOM 0 HG23 THR A 12 -8.981 10.087 -8.026 1.00 0.00 H new ATOM 141 N TRP A 13 -6.322 5.778 -7.945 1.00 0.00 N ATOM 142 CA TRP A 13 -5.845 4.430 -8.232 1.00 0.00 C ATOM 143 C TRP A 13 -6.734 3.385 -7.567 1.00 0.00 C ATOM 144 O TRP A 13 -6.709 3.219 -6.347 1.00 0.00 O ATOM 145 CB TRP A 13 -4.401 4.265 -7.757 1.00 0.00 C ATOM 146 CG TRP A 13 -3.601 5.530 -7.839 1.00 0.00 C ATOM 147 CD1 TRP A 13 -3.191 6.310 -6.795 1.00 0.00 C ATOM 148 CD2 TRP A 13 -3.117 6.163 -9.028 1.00 0.00 C ATOM 149 NE1 TRP A 13 -2.482 7.389 -7.264 1.00 0.00 N ATOM 150 CE2 TRP A 13 -2.421 7.321 -8.630 1.00 0.00 C ATOM 151 CE3 TRP A 13 -3.202 5.863 -10.390 1.00 0.00 C ATOM 152 CZ2 TRP A 13 -1.816 8.178 -9.547 1.00 0.00 C ATOM 153 CZ3 TRP A 13 -2.601 6.714 -11.299 1.00 0.00 C ATOM 154 CH2 TRP A 13 -1.915 7.860 -10.874 1.00 0.00 C ATOM 0 H TRP A 13 -6.184 6.078 -6.980 1.00 0.00 H new ATOM 0 HA TRP A 13 -5.884 4.280 -9.311 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -4.403 3.911 -6.726 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -3.914 3.496 -8.357 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -3.394 6.108 -5.754 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -2.068 8.122 -6.688 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -3.728 4.982 -10.727 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -1.288 9.062 -9.222 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -2.661 6.492 -12.354 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -1.455 8.505 -11.609 1.00 0.00 H new ATOM 165 N LYS A 14 -7.519 2.680 -8.376 1.00 0.00 N ATOM 166 CA LYS A 14 -8.415 1.649 -7.866 1.00 0.00 C ATOM 167 C LYS A 14 -8.213 0.335 -8.613 1.00 0.00 C ATOM 168 O LYS A 14 -8.224 0.300 -9.843 1.00 0.00 O ATOM 169 CB LYS A 14 -9.872 2.102 -7.994 1.00 0.00 C ATOM 170 CG LYS A 14 -10.273 2.465 -9.413 1.00 0.00 C ATOM 171 CD LYS A 14 -11.448 3.428 -9.431 1.00 0.00 C ATOM 172 CE LYS A 14 -12.776 2.686 -9.426 1.00 0.00 C ATOM 173 NZ LYS A 14 -13.059 2.065 -8.103 1.00 0.00 N ATOM 0 H LYS A 14 -7.552 2.804 -9.388 1.00 0.00 H new ATOM 0 HA LYS A 14 -8.182 1.488 -6.813 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -10.524 1.307 -7.633 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -10.034 2.965 -7.348 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.424 2.915 -9.928 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -10.535 1.560 -9.961 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.394 4.086 -8.564 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -11.387 4.062 -10.316 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -13.579 3.377 -9.682 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -12.763 1.913 -10.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -14.087 1.995 -7.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -12.639 1.114 -8.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.648 2.652 -7.349 1.00 0.00 H new ATOM 187 N CYS A 15 -8.029 -0.745 -7.860 1.00 0.00 N ATOM 188 CA CYS A 15 -7.825 -2.063 -8.450 1.00 0.00 C ATOM 189 C CYS A 15 -8.946 -2.400 -9.428 1.00 0.00 C ATOM 190 O CYS A 15 -9.986 -1.742 -9.447 1.00 0.00 O ATOM 191 CB CYS A 15 -7.750 -3.129 -7.355 1.00 0.00 C ATOM 192 SG CYS A 15 -7.128 -4.742 -7.929 1.00 0.00 S ATOM 0 H CYS A 15 -8.017 -0.733 -6.840 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.882 -2.047 -8.997 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -7.105 -2.767 -6.554 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -8.743 -3.266 -6.927 1.00 0.00 H new ATOM 197 N ARG A 16 -8.727 -3.431 -10.238 1.00 0.00 N ATOM 198 CA ARG A 16 -9.718 -3.856 -11.219 1.00 0.00 C ATOM 199 C ARG A 16 -10.505 -5.060 -10.711 1.00 0.00 C ATOM 200 O ARG A 16 -11.705 -5.179 -10.958 1.00 0.00 O ATOM 201 CB ARG A 16 -9.039 -4.200 -12.546 1.00 0.00 C ATOM 202 CG ARG A 16 -8.031 -5.333 -12.438 1.00 0.00 C ATOM 203 CD ARG A 16 -7.075 -5.343 -13.621 1.00 0.00 C ATOM 204 NE ARG A 16 -5.770 -5.893 -13.266 1.00 0.00 N ATOM 205 CZ ARG A 16 -4.749 -5.966 -14.112 1.00 0.00 C ATOM 206 NH1 ARG A 16 -4.880 -5.526 -15.355 1.00 0.00 N ATOM 207 NH2 ARG A 16 -3.592 -6.480 -13.714 1.00 0.00 N ATOM 0 H ARG A 16 -7.872 -3.987 -10.234 1.00 0.00 H new ATOM 0 HA ARG A 16 -10.412 -3.031 -11.377 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -9.802 -4.472 -13.275 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -8.535 -3.312 -12.928 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -7.465 -5.231 -11.512 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -8.557 -6.286 -12.386 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -7.507 -5.930 -14.431 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -6.950 -4.327 -13.995 1.00 0.00 H new ATOM 0 HE ARG A 16 -5.635 -6.240 -12.316 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -5.767 -5.130 -15.665 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -4.094 -5.584 -16.002 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -3.487 -6.819 -12.758 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -2.808 -6.536 -14.364 1.00 0.00 H new ATOM 221 N GLU A 17 -9.820 -5.951 -10.000 1.00 0.00 N ATOM 222 CA GLU A 17 -10.455 -7.147 -9.459 1.00 0.00 C ATOM 223 C GLU A 17 -11.404 -6.789 -8.318 1.00 0.00 C ATOM 224 O GLU A 17 -12.625 -6.837 -8.473 1.00 0.00 O ATOM 225 CB GLU A 17 -9.396 -8.135 -8.965 1.00 0.00 C ATOM 226 CG GLU A 17 -8.530 -8.704 -10.076 1.00 0.00 C ATOM 227 CD GLU A 17 -9.336 -9.453 -11.119 1.00 0.00 C ATOM 228 OE1 GLU A 17 -9.876 -8.799 -12.035 1.00 0.00 O ATOM 229 OE2 GLU A 17 -9.426 -10.695 -11.018 1.00 0.00 O ATOM 0 H GLU A 17 -8.826 -5.867 -9.786 1.00 0.00 H new ATOM 0 HA GLU A 17 -11.032 -7.614 -10.257 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -8.757 -7.636 -8.237 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -9.891 -8.955 -8.445 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -7.984 -7.893 -10.558 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -7.788 -9.376 -9.645 1.00 0.00 H new ATOM 236 N CYS A 18 -10.834 -6.433 -7.172 1.00 0.00 N ATOM 237 CA CYS A 18 -11.627 -6.068 -6.004 1.00 0.00 C ATOM 238 C CYS A 18 -12.310 -4.719 -6.210 1.00 0.00 C ATOM 239 O CYS A 18 -13.108 -4.283 -5.380 1.00 0.00 O ATOM 240 CB CYS A 18 -10.743 -6.020 -4.757 1.00 0.00 C ATOM 241 SG CYS A 18 -9.375 -4.822 -4.861 1.00 0.00 S ATOM 0 H CYS A 18 -9.825 -6.389 -7.027 1.00 0.00 H new ATOM 0 HA CYS A 18 -12.397 -6.827 -5.866 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -11.363 -5.774 -3.895 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -10.330 -7.013 -4.579 1.00 0.00 H new ATOM 246 N ASP A 19 -11.991 -4.064 -7.321 1.00 0.00 N ATOM 247 CA ASP A 19 -12.574 -2.765 -7.637 1.00 0.00 C ATOM 248 C ASP A 19 -12.427 -1.803 -6.462 1.00 0.00 C ATOM 249 O ASP A 19 -13.218 -0.874 -6.306 1.00 0.00 O ATOM 250 CB ASP A 19 -14.050 -2.921 -8.004 1.00 0.00 C ATOM 251 CG ASP A 19 -14.922 -3.190 -6.793 1.00 0.00 C ATOM 252 OD1 ASP A 19 -15.280 -2.220 -6.093 1.00 0.00 O ATOM 253 OD2 ASP A 19 -15.246 -4.371 -6.545 1.00 0.00 O ATOM 0 H ASP A 19 -11.332 -4.411 -8.018 1.00 0.00 H new ATOM 0 HA ASP A 19 -12.037 -2.351 -8.491 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -14.395 -2.015 -8.503 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -14.160 -3.739 -8.716 1.00 0.00 H new ATOM 258 N MET A 20 -11.411 -2.035 -5.637 1.00 0.00 N ATOM 259 CA MET A 20 -11.161 -1.188 -4.476 1.00 0.00 C ATOM 260 C MET A 20 -10.370 0.055 -4.870 1.00 0.00 C ATOM 261 O MET A 20 -9.476 -0.008 -5.714 1.00 0.00 O ATOM 262 CB MET A 20 -10.403 -1.970 -3.402 1.00 0.00 C ATOM 263 CG MET A 20 -10.725 -1.525 -1.985 1.00 0.00 C ATOM 264 SD MET A 20 -9.542 -2.148 -0.775 1.00 0.00 S ATOM 265 CE MET A 20 -8.710 -0.633 -0.305 1.00 0.00 C ATOM 0 H MET A 20 -10.748 -2.802 -5.751 1.00 0.00 H new ATOM 0 HA MET A 20 -12.124 -0.872 -4.074 1.00 0.00 H new ATOM 0 HB2 MET A 20 -10.637 -3.030 -3.503 1.00 0.00 H new ATOM 0 HB3 MET A 20 -9.332 -1.862 -3.573 1.00 0.00 H new ATOM 0 HG2 MET A 20 -10.740 -0.436 -1.945 1.00 0.00 H new ATOM 0 HG3 MET A 20 -11.725 -1.868 -1.719 1.00 0.00 H new ATOM 0 HE1 MET A 20 -7.816 -0.872 0.271 1.00 0.00 H new ATOM 0 HE2 MET A 20 -8.427 -0.080 -1.201 1.00 0.00 H new ATOM 0 HE3 MET A 20 -9.380 -0.023 0.301 1.00 0.00 H new ATOM 275 N CYS A 21 -10.706 1.183 -4.254 1.00 0.00 N ATOM 276 CA CYS A 21 -10.027 2.442 -4.542 1.00 0.00 C ATOM 277 C CYS A 21 -8.986 2.755 -3.472 1.00 0.00 C ATOM 278 O CYS A 21 -9.153 2.399 -2.306 1.00 0.00 O ATOM 279 CB CYS A 21 -11.042 3.583 -4.633 1.00 0.00 C ATOM 280 SG CYS A 21 -12.049 3.796 -3.146 1.00 0.00 S ATOM 0 H CYS A 21 -11.444 1.252 -3.553 1.00 0.00 H new ATOM 0 HA CYS A 21 -9.517 2.341 -5.500 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.510 4.513 -4.835 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -11.701 3.402 -5.482 1.00 0.00 H new ATOM 0 HG CYS A 21 -12.874 4.785 -3.319 1.00 0.00 H new ATOM 286 N PHE A 22 -7.911 3.422 -3.878 1.00 0.00 N ATOM 287 CA PHE A 22 -6.840 3.781 -2.955 1.00 0.00 C ATOM 288 C PHE A 22 -6.530 5.273 -3.036 1.00 0.00 C ATOM 289 O PHE A 22 -7.133 6.002 -3.823 1.00 0.00 O ATOM 290 CB PHE A 22 -5.580 2.969 -3.262 1.00 0.00 C ATOM 291 CG PHE A 22 -5.733 1.500 -2.992 1.00 0.00 C ATOM 292 CD1 PHE A 22 -6.195 0.645 -3.979 1.00 0.00 C ATOM 293 CD2 PHE A 22 -5.415 0.974 -1.750 1.00 0.00 C ATOM 294 CE1 PHE A 22 -6.337 -0.708 -3.734 1.00 0.00 C ATOM 295 CE2 PHE A 22 -5.554 -0.378 -1.499 1.00 0.00 C ATOM 296 CZ PHE A 22 -6.017 -1.220 -2.492 1.00 0.00 C ATOM 0 H PHE A 22 -7.758 3.725 -4.840 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.174 3.552 -1.943 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.312 3.112 -4.309 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.754 3.356 -2.665 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.447 1.040 -4.952 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.055 1.628 -0.970 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -6.698 -1.364 -4.513 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -5.301 -0.776 -0.527 1.00 0.00 H new ATOM 0 HZ PHE A 22 -6.128 -2.276 -2.297 1.00 0.00 H new ATOM 306 N SER A 23 -5.585 5.720 -2.215 1.00 0.00 N ATOM 307 CA SER A 23 -5.197 7.126 -2.190 1.00 0.00 C ATOM 308 C SER A 23 -3.845 7.328 -2.867 1.00 0.00 C ATOM 309 O SER A 23 -3.652 8.287 -3.615 1.00 0.00 O ATOM 310 CB SER A 23 -5.138 7.634 -0.748 1.00 0.00 C ATOM 311 OG SER A 23 -4.078 7.023 -0.034 1.00 0.00 O ATOM 0 H SER A 23 -5.074 5.130 -1.559 1.00 0.00 H new ATOM 0 HA SER A 23 -5.948 7.695 -2.739 1.00 0.00 H new ATOM 0 HB2 SER A 23 -5.006 8.716 -0.746 1.00 0.00 H new ATOM 0 HB3 SER A 23 -6.084 7.427 -0.248 1.00 0.00 H new ATOM 0 HG SER A 23 -4.061 7.366 0.884 1.00 0.00 H new ATOM 317 N GLN A 24 -2.914 6.418 -2.600 1.00 0.00 N ATOM 318 CA GLN A 24 -1.579 6.497 -3.183 1.00 0.00 C ATOM 319 C GLN A 24 -1.346 5.353 -4.164 1.00 0.00 C ATOM 320 O GLN A 24 -1.428 4.182 -3.797 1.00 0.00 O ATOM 321 CB GLN A 24 -0.517 6.467 -2.083 1.00 0.00 C ATOM 322 CG GLN A 24 -0.333 7.801 -1.377 1.00 0.00 C ATOM 323 CD GLN A 24 0.597 7.707 -0.184 1.00 0.00 C ATOM 324 OE1 GLN A 24 0.306 7.015 0.792 1.00 0.00 O ATOM 325 NE2 GLN A 24 1.725 8.404 -0.256 1.00 0.00 N ATOM 0 H GLN A 24 -3.059 5.618 -1.984 1.00 0.00 H new ATOM 0 HA GLN A 24 -1.501 7.439 -3.727 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -0.790 5.711 -1.347 1.00 0.00 H new ATOM 0 HB3 GLN A 24 0.435 6.161 -2.517 1.00 0.00 H new ATOM 0 HG2 GLN A 24 0.062 8.530 -2.084 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -1.304 8.170 -1.047 1.00 0.00 H new ATOM 0 HE21 GLN A 24 1.926 8.964 -1.084 1.00 0.00 H new ATOM 0 HE22 GLN A 24 2.390 8.379 0.517 1.00 0.00 H new ATOM 334 N ALA A 25 -1.054 5.702 -5.413 1.00 0.00 N ATOM 335 CA ALA A 25 -0.807 4.704 -6.446 1.00 0.00 C ATOM 336 C ALA A 25 0.207 3.667 -5.977 1.00 0.00 C ATOM 337 O ALA A 25 0.009 2.465 -6.155 1.00 0.00 O ATOM 338 CB ALA A 25 -0.325 5.376 -7.724 1.00 0.00 C ATOM 0 H ALA A 25 -0.983 6.668 -5.733 1.00 0.00 H new ATOM 0 HA ALA A 25 -1.746 4.189 -6.650 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -0.144 4.619 -8.487 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -1.085 6.073 -8.077 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.600 5.917 -7.524 1.00 0.00 H new ATOM 344 N SER A 26 1.295 4.139 -5.376 1.00 0.00 N ATOM 345 CA SER A 26 2.343 3.252 -4.885 1.00 0.00 C ATOM 346 C SER A 26 1.753 2.136 -4.029 1.00 0.00 C ATOM 347 O SER A 26 2.125 0.971 -4.166 1.00 0.00 O ATOM 348 CB SER A 26 3.371 4.043 -4.073 1.00 0.00 C ATOM 349 OG SER A 26 2.742 4.805 -3.058 1.00 0.00 O ATOM 0 H SER A 26 1.473 5.131 -5.218 1.00 0.00 H new ATOM 0 HA SER A 26 2.838 2.803 -5.746 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.090 3.358 -3.625 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.931 4.704 -4.735 1.00 0.00 H new ATOM 0 HG SER A 26 3.420 5.300 -2.552 1.00 0.00 H new ATOM 355 N SER A 27 0.830 2.501 -3.145 1.00 0.00 N ATOM 356 CA SER A 27 0.190 1.532 -2.263 1.00 0.00 C ATOM 357 C SER A 27 -0.557 0.474 -3.070 1.00 0.00 C ATOM 358 O SER A 27 -0.571 -0.703 -2.709 1.00 0.00 O ATOM 359 CB SER A 27 -0.776 2.239 -1.310 1.00 0.00 C ATOM 360 OG SER A 27 -1.074 1.423 -0.190 1.00 0.00 O ATOM 0 H SER A 27 0.509 3.461 -3.021 1.00 0.00 H new ATOM 0 HA SER A 27 0.968 1.038 -1.680 1.00 0.00 H new ATOM 0 HB2 SER A 27 -0.338 3.179 -0.973 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.696 2.488 -1.838 1.00 0.00 H new ATOM 0 HG SER A 27 -1.692 1.897 0.405 1.00 0.00 H new ATOM 366 N LEU A 28 -1.178 0.902 -4.164 1.00 0.00 N ATOM 367 CA LEU A 28 -1.928 -0.007 -5.023 1.00 0.00 C ATOM 368 C LEU A 28 -0.998 -1.015 -5.692 1.00 0.00 C ATOM 369 O LEU A 28 -1.232 -2.222 -5.634 1.00 0.00 O ATOM 370 CB LEU A 28 -2.694 0.781 -6.087 1.00 0.00 C ATOM 371 CG LEU A 28 -3.832 0.035 -6.785 1.00 0.00 C ATOM 372 CD1 LEU A 28 -4.879 1.014 -7.294 1.00 0.00 C ATOM 373 CD2 LEU A 28 -3.292 -0.812 -7.928 1.00 0.00 C ATOM 0 H LEU A 28 -1.177 1.873 -4.477 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.638 -0.552 -4.401 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.105 1.677 -5.621 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.985 1.113 -6.845 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.305 -0.627 -6.060 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.681 0.465 -7.788 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -5.288 1.578 -6.456 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.419 1.702 -8.004 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.116 -1.336 -8.413 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.793 -0.169 -8.653 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.580 -1.539 -7.537 1.00 0.00 H new ATOM 385 N ARG A 29 0.056 -0.511 -6.324 1.00 0.00 N ATOM 386 CA ARG A 29 1.022 -1.368 -7.002 1.00 0.00 C ATOM 387 C ARG A 29 1.365 -2.584 -6.147 1.00 0.00 C ATOM 388 O ARG A 29 1.355 -3.717 -6.628 1.00 0.00 O ATOM 389 CB ARG A 29 2.294 -0.582 -7.325 1.00 0.00 C ATOM 390 CG ARG A 29 2.067 0.581 -8.278 1.00 0.00 C ATOM 391 CD ARG A 29 1.800 0.097 -9.694 1.00 0.00 C ATOM 392 NE ARG A 29 3.012 -0.396 -10.342 1.00 0.00 N ATOM 393 CZ ARG A 29 3.916 0.395 -10.909 1.00 0.00 C ATOM 394 NH1 ARG A 29 3.745 1.710 -10.907 1.00 0.00 N ATOM 395 NH2 ARG A 29 4.994 -0.129 -11.478 1.00 0.00 N ATOM 0 H ARG A 29 0.263 0.486 -6.381 1.00 0.00 H new ATOM 0 HA ARG A 29 0.572 -1.716 -7.932 1.00 0.00 H new ATOM 0 HB2 ARG A 29 2.721 -0.202 -6.397 1.00 0.00 H new ATOM 0 HB3 ARG A 29 3.029 -1.259 -7.761 1.00 0.00 H new ATOM 0 HG2 ARG A 29 1.223 1.178 -7.931 1.00 0.00 H new ATOM 0 HG3 ARG A 29 2.941 1.232 -8.274 1.00 0.00 H new ATOM 0 HD2 ARG A 29 1.053 -0.696 -9.671 1.00 0.00 H new ATOM 0 HD3 ARG A 29 1.380 0.913 -10.283 1.00 0.00 H new ATOM 0 HE ARG A 29 3.173 -1.403 -10.360 1.00 0.00 H new ATOM 0 HH11 ARG A 29 2.918 2.116 -10.469 1.00 0.00 H new ATOM 0 HH12 ARG A 29 4.441 2.315 -11.343 1.00 0.00 H new ATOM 0 HH21 ARG A 29 5.129 -1.140 -11.480 1.00 0.00 H new ATOM 0 HH22 ARG A 29 5.688 0.479 -11.913 1.00 0.00 H new ATOM 409 N LEU A 30 1.669 -2.340 -4.877 1.00 0.00 N ATOM 410 CA LEU A 30 2.016 -3.415 -3.954 1.00 0.00 C ATOM 411 C LEU A 30 0.789 -4.252 -3.606 1.00 0.00 C ATOM 412 O LEU A 30 0.884 -5.466 -3.424 1.00 0.00 O ATOM 413 CB LEU A 30 2.633 -2.839 -2.678 1.00 0.00 C ATOM 414 CG LEU A 30 4.124 -2.505 -2.745 1.00 0.00 C ATOM 415 CD1 LEU A 30 4.938 -3.755 -3.044 1.00 0.00 C ATOM 416 CD2 LEU A 30 4.384 -1.434 -3.794 1.00 0.00 C ATOM 0 H LEU A 30 1.682 -1.408 -4.463 1.00 0.00 H new ATOM 0 HA LEU A 30 2.745 -4.060 -4.444 1.00 0.00 H new ATOM 0 HB2 LEU A 30 2.090 -1.932 -2.413 1.00 0.00 H new ATOM 0 HB3 LEU A 30 2.477 -3.552 -1.869 1.00 0.00 H new ATOM 0 HG LEU A 30 4.434 -2.118 -1.774 1.00 0.00 H new ATOM 0 HD11 LEU A 30 5.996 -3.498 -3.088 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.776 -4.492 -2.257 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.626 -4.172 -4.001 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.450 -1.209 -3.828 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.058 -1.794 -4.770 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.831 -0.531 -3.537 1.00 0.00 H new ATOM 428 N HIS A 31 -0.363 -3.594 -3.517 1.00 0.00 N ATOM 429 CA HIS A 31 -1.610 -4.278 -3.194 1.00 0.00 C ATOM 430 C HIS A 31 -1.943 -5.329 -4.248 1.00 0.00 C ATOM 431 O HIS A 31 -2.780 -6.203 -4.024 1.00 0.00 O ATOM 432 CB HIS A 31 -2.755 -3.271 -3.082 1.00 0.00 C ATOM 433 CG HIS A 31 -4.090 -3.838 -3.452 1.00 0.00 C ATOM 434 ND1 HIS A 31 -4.985 -4.324 -2.522 1.00 0.00 N ATOM 435 CD2 HIS A 31 -4.683 -3.995 -4.659 1.00 0.00 C ATOM 436 CE1 HIS A 31 -6.069 -4.756 -3.141 1.00 0.00 C ATOM 437 NE2 HIS A 31 -5.911 -4.567 -4.439 1.00 0.00 N ATOM 0 H HIS A 31 -0.459 -2.589 -3.664 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.482 -4.779 -2.235 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.800 -2.896 -2.059 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.541 -2.417 -3.725 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -4.834 -4.346 -1.514 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.267 -3.721 -5.617 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -6.937 -5.190 -2.667 1.00 0.00 H new ATOM 445 N GLN A 32 -1.282 -5.237 -5.398 1.00 0.00 N ATOM 446 CA GLN A 32 -1.509 -6.179 -6.487 1.00 0.00 C ATOM 447 C GLN A 32 -0.692 -7.451 -6.286 1.00 0.00 C ATOM 448 O GLN A 32 -0.445 -8.198 -7.232 1.00 0.00 O ATOM 449 CB GLN A 32 -1.153 -5.537 -7.828 1.00 0.00 C ATOM 450 CG GLN A 32 -2.118 -4.443 -8.254 1.00 0.00 C ATOM 451 CD GLN A 32 -3.276 -4.973 -9.076 1.00 0.00 C ATOM 452 OE1 GLN A 32 -3.143 -5.970 -9.787 1.00 0.00 O ATOM 453 NE2 GLN A 32 -4.422 -4.309 -8.982 1.00 0.00 N ATOM 0 H GLN A 32 -0.585 -4.520 -5.599 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.566 -6.444 -6.489 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.148 -5.120 -7.766 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.130 -6.310 -8.597 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -2.506 -3.941 -7.368 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.579 -3.694 -8.834 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -4.488 -3.488 -8.381 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -5.237 -4.620 -9.511 1.00 0.00 H new ATOM 462 N ASN A 33 -0.274 -7.691 -5.047 1.00 0.00 N ATOM 463 CA ASN A 33 0.517 -8.872 -4.722 1.00 0.00 C ATOM 464 C ASN A 33 -0.374 -9.997 -4.203 1.00 0.00 C ATOM 465 O ASN A 33 0.027 -11.161 -4.181 1.00 0.00 O ATOM 466 CB ASN A 33 1.582 -8.527 -3.678 1.00 0.00 C ATOM 467 CG ASN A 33 2.877 -8.054 -4.309 1.00 0.00 C ATOM 468 OD1 ASN A 33 3.415 -8.700 -5.209 1.00 0.00 O ATOM 469 ND2 ASN A 33 3.385 -6.922 -3.838 1.00 0.00 N ATOM 0 H ASN A 33 -0.470 -7.083 -4.252 1.00 0.00 H new ATOM 0 HA ASN A 33 1.008 -9.212 -5.634 1.00 0.00 H new ATOM 0 HB2 ASN A 33 1.199 -7.751 -3.015 1.00 0.00 H new ATOM 0 HB3 ASN A 33 1.780 -9.404 -3.061 1.00 0.00 H new ATOM 0 HD21 ASN A 33 4.255 -6.554 -4.223 1.00 0.00 H new ATOM 0 HD22 ASN A 33 2.905 -6.419 -3.091 1.00 0.00 H new ATOM 476 N VAL A 34 -1.585 -9.642 -3.788 1.00 0.00 N ATOM 477 CA VAL A 34 -2.534 -10.621 -3.271 1.00 0.00 C ATOM 478 C VAL A 34 -3.311 -11.283 -4.403 1.00 0.00 C ATOM 479 O VAL A 34 -3.693 -12.450 -4.309 1.00 0.00 O ATOM 480 CB VAL A 34 -3.529 -9.974 -2.289 1.00 0.00 C ATOM 481 CG1 VAL A 34 -2.796 -9.404 -1.084 1.00 0.00 C ATOM 482 CG2 VAL A 34 -4.343 -8.896 -2.989 1.00 0.00 C ATOM 0 H VAL A 34 -1.933 -8.683 -3.800 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.953 -11.377 -2.742 1.00 0.00 H new ATOM 0 HB VAL A 34 -4.216 -10.743 -1.935 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -3.515 -8.951 -0.401 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -2.263 -10.204 -0.571 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.084 -8.648 -1.415 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -5.041 -8.449 -2.281 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.673 -8.126 -3.373 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -4.899 -9.339 -3.816 1.00 0.00 H new ATOM 492 N HIS A 35 -3.543 -10.530 -5.474 1.00 0.00 N ATOM 493 CA HIS A 35 -4.275 -11.045 -6.626 1.00 0.00 C ATOM 494 C HIS A 35 -3.380 -11.933 -7.486 1.00 0.00 C ATOM 495 O HIS A 35 -3.614 -13.135 -7.608 1.00 0.00 O ATOM 496 CB HIS A 35 -4.825 -9.890 -7.465 1.00 0.00 C ATOM 497 CG HIS A 35 -5.829 -9.049 -6.739 1.00 0.00 C ATOM 498 ND1 HIS A 35 -7.041 -9.536 -6.298 1.00 0.00 N ATOM 499 CD2 HIS A 35 -5.795 -7.745 -6.378 1.00 0.00 C ATOM 500 CE1 HIS A 35 -7.710 -8.568 -5.697 1.00 0.00 C ATOM 501 NE2 HIS A 35 -6.976 -7.471 -5.732 1.00 0.00 N ATOM 0 H HIS A 35 -3.235 -9.562 -5.568 1.00 0.00 H new ATOM 0 HA HIS A 35 -5.107 -11.646 -6.258 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -3.997 -9.258 -7.785 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -5.285 -10.294 -8.367 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -7.370 -10.494 -6.417 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -4.990 -7.050 -6.563 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.690 -8.659 -5.253 1.00 0.00 H new ATOM 509 N VAL A 36 -2.354 -11.332 -8.080 1.00 0.00 N ATOM 510 CA VAL A 36 -1.424 -12.068 -8.928 1.00 0.00 C ATOM 511 C VAL A 36 -1.210 -13.485 -8.409 1.00 0.00 C ATOM 512 O VAL A 36 -0.845 -13.685 -7.251 1.00 0.00 O ATOM 513 CB VAL A 36 -0.061 -11.355 -9.018 1.00 0.00 C ATOM 514 CG1 VAL A 36 0.670 -11.430 -7.686 1.00 0.00 C ATOM 515 CG2 VAL A 36 0.781 -11.955 -10.133 1.00 0.00 C ATOM 0 H VAL A 36 -2.146 -10.338 -7.990 1.00 0.00 H new ATOM 0 HA VAL A 36 -1.869 -12.112 -9.922 1.00 0.00 H new ATOM 0 HB VAL A 36 -0.234 -10.304 -9.251 1.00 0.00 H new ATOM 0 HG11 VAL A 36 1.630 -10.921 -7.769 1.00 0.00 H new ATOM 0 HG12 VAL A 36 0.070 -10.949 -6.914 1.00 0.00 H new ATOM 0 HG13 VAL A 36 0.834 -12.474 -7.419 1.00 0.00 H new ATOM 0 HG21 VAL A 36 1.740 -11.439 -10.182 1.00 0.00 H new ATOM 0 HG22 VAL A 36 0.948 -13.014 -9.934 1.00 0.00 H new ATOM 0 HG23 VAL A 36 0.259 -11.843 -11.084 1.00 0.00 H new ATOM 525 N GLY A 37 -1.440 -14.468 -9.275 1.00 0.00 N ATOM 526 CA GLY A 37 -1.267 -15.855 -8.885 1.00 0.00 C ATOM 527 C GLY A 37 -2.583 -16.601 -8.797 1.00 0.00 C ATOM 528 O GLY A 37 -3.558 -16.089 -8.247 1.00 0.00 O ATOM 0 H GLY A 37 -1.743 -14.328 -10.239 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -0.618 -16.353 -9.605 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -0.764 -15.898 -7.919 1.00 0.00 H new ATOM 532 N GLU A 38 -2.612 -17.813 -9.342 1.00 0.00 N ATOM 533 CA GLU A 38 -3.821 -18.629 -9.324 1.00 0.00 C ATOM 534 C GLU A 38 -3.654 -19.828 -8.395 1.00 0.00 C ATOM 535 O GLU A 38 -2.555 -20.110 -7.918 1.00 0.00 O ATOM 536 CB GLU A 38 -4.161 -19.108 -10.737 1.00 0.00 C ATOM 537 CG GLU A 38 -3.053 -19.919 -11.387 1.00 0.00 C ATOM 538 CD GLU A 38 -2.838 -21.260 -10.712 1.00 0.00 C ATOM 539 OE1 GLU A 38 -3.755 -22.106 -10.770 1.00 0.00 O ATOM 540 OE2 GLU A 38 -1.755 -21.462 -10.125 1.00 0.00 O ATOM 0 H GLU A 38 -1.813 -18.251 -9.801 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.639 -18.013 -8.951 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -5.067 -19.712 -10.699 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -4.381 -18.243 -11.362 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -3.294 -20.080 -12.438 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -2.125 -19.348 -11.357 1.00 0.00 H new ATOM 547 N LYS A 39 -4.753 -20.531 -8.143 1.00 0.00 N ATOM 548 CA LYS A 39 -4.731 -21.701 -7.273 1.00 0.00 C ATOM 549 C LYS A 39 -5.676 -22.781 -7.789 1.00 0.00 C ATOM 550 O LYS A 39 -6.714 -22.497 -8.387 1.00 0.00 O ATOM 551 CB LYS A 39 -5.120 -21.307 -5.846 1.00 0.00 C ATOM 552 CG LYS A 39 -4.176 -20.300 -5.213 1.00 0.00 C ATOM 553 CD LYS A 39 -4.150 -20.433 -3.700 1.00 0.00 C ATOM 554 CE LYS A 39 -2.878 -19.843 -3.110 1.00 0.00 C ATOM 555 NZ LYS A 39 -2.804 -20.046 -1.637 1.00 0.00 N ATOM 0 H LYS A 39 -5.671 -20.311 -8.529 1.00 0.00 H new ATOM 0 HA LYS A 39 -3.717 -22.102 -7.270 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -6.128 -20.892 -5.855 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -5.150 -22.203 -5.226 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -3.171 -20.444 -5.609 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -4.484 -19.290 -5.485 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -5.018 -19.929 -3.274 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -4.226 -21.485 -3.425 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -2.011 -20.303 -3.584 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -2.835 -18.777 -3.332 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -1.923 -19.630 -1.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -3.618 -19.586 -1.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -2.819 -21.064 -1.426 1.00 0.00 H new ATOM 569 N PRO A 40 -5.311 -24.050 -7.553 1.00 0.00 N ATOM 570 CA PRO A 40 -6.114 -25.198 -7.984 1.00 0.00 C ATOM 571 C PRO A 40 -7.415 -25.323 -7.199 1.00 0.00 C ATOM 572 O PRO A 40 -7.632 -24.609 -6.220 1.00 0.00 O ATOM 573 CB PRO A 40 -5.202 -26.395 -7.702 1.00 0.00 C ATOM 574 CG PRO A 40 -4.296 -25.932 -6.613 1.00 0.00 C ATOM 575 CD PRO A 40 -4.087 -24.461 -6.846 1.00 0.00 C ATOM 0 HA PRO A 40 -6.419 -25.113 -9.027 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -5.778 -27.268 -7.394 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -4.639 -26.682 -8.590 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -4.739 -26.113 -5.634 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -3.348 -26.470 -6.639 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -3.964 -23.919 -5.908 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -3.195 -24.272 -7.443 1.00 0.00 H new ATOM 583 N SER A 41 -8.279 -26.235 -7.635 1.00 0.00 N ATOM 584 CA SER A 41 -9.561 -26.451 -6.974 1.00 0.00 C ATOM 585 C SER A 41 -9.409 -27.403 -5.792 1.00 0.00 C ATOM 586 O SER A 41 -10.131 -28.393 -5.681 1.00 0.00 O ATOM 587 CB SER A 41 -10.582 -27.010 -7.967 1.00 0.00 C ATOM 588 OG SER A 41 -10.245 -28.331 -8.355 1.00 0.00 O ATOM 0 H SER A 41 -8.114 -26.836 -8.443 1.00 0.00 H new ATOM 0 HA SER A 41 -9.916 -25.491 -6.600 1.00 0.00 H new ATOM 0 HB2 SER A 41 -11.574 -27.002 -7.516 1.00 0.00 H new ATOM 0 HB3 SER A 41 -10.626 -26.369 -8.847 1.00 0.00 H new ATOM 0 HG SER A 41 -10.289 -28.922 -7.575 1.00 0.00 H new ATOM 594 N GLY A 42 -8.464 -27.095 -4.910 1.00 0.00 N ATOM 595 CA GLY A 42 -8.233 -27.932 -3.747 1.00 0.00 C ATOM 596 C GLY A 42 -7.671 -29.291 -4.113 1.00 0.00 C ATOM 597 O GLY A 42 -8.368 -30.150 -4.653 1.00 0.00 O ATOM 0 H GLY A 42 -7.854 -26.281 -4.980 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -7.543 -27.427 -3.071 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -9.170 -28.064 -3.206 1.00 0.00 H new ATOM 601 N PRO A 43 -6.379 -29.501 -3.819 1.00 0.00 N ATOM 602 CA PRO A 43 -5.695 -30.763 -4.114 1.00 0.00 C ATOM 603 C PRO A 43 -6.182 -31.907 -3.231 1.00 0.00 C ATOM 604 O PRO A 43 -7.004 -31.706 -2.336 1.00 0.00 O ATOM 605 CB PRO A 43 -4.226 -30.448 -3.818 1.00 0.00 C ATOM 606 CG PRO A 43 -4.270 -29.333 -2.830 1.00 0.00 C ATOM 607 CD PRO A 43 -5.487 -28.521 -3.176 1.00 0.00 C ATOM 0 HA PRO A 43 -5.877 -31.095 -5.136 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -3.709 -31.317 -3.412 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -3.694 -30.155 -4.723 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -4.333 -29.716 -1.812 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -3.367 -28.726 -2.886 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -5.944 -28.083 -2.288 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -5.243 -27.698 -3.848 1.00 0.00 H new ATOM 615 N SER A 44 -5.671 -33.106 -3.488 1.00 0.00 N ATOM 616 CA SER A 44 -6.058 -34.283 -2.718 1.00 0.00 C ATOM 617 C SER A 44 -5.355 -34.302 -1.365 1.00 0.00 C ATOM 618 O SER A 44 -4.137 -34.142 -1.283 1.00 0.00 O ATOM 619 CB SER A 44 -5.726 -35.558 -3.496 1.00 0.00 C ATOM 620 OG SER A 44 -6.120 -36.713 -2.774 1.00 0.00 O ATOM 0 H SER A 44 -4.988 -33.289 -4.223 1.00 0.00 H new ATOM 0 HA SER A 44 -7.134 -34.239 -2.548 1.00 0.00 H new ATOM 0 HB2 SER A 44 -6.230 -35.540 -4.462 1.00 0.00 H new ATOM 0 HB3 SER A 44 -4.655 -35.598 -3.696 1.00 0.00 H new ATOM 0 HG SER A 44 -5.899 -37.514 -3.293 1.00 0.00 H new ATOM 626 N SER A 45 -6.132 -34.498 -0.304 1.00 0.00 N ATOM 627 CA SER A 45 -5.586 -34.534 1.048 1.00 0.00 C ATOM 628 C SER A 45 -5.446 -35.972 1.539 1.00 0.00 C ATOM 629 O SER A 45 -4.355 -36.414 1.896 1.00 0.00 O ATOM 630 CB SER A 45 -6.480 -33.741 2.003 1.00 0.00 C ATOM 631 OG SER A 45 -6.580 -32.386 1.600 1.00 0.00 O ATOM 0 H SER A 45 -7.142 -34.634 -0.355 1.00 0.00 H new ATOM 0 HA SER A 45 -4.596 -34.078 1.026 1.00 0.00 H new ATOM 0 HB2 SER A 45 -7.473 -34.189 2.033 1.00 0.00 H new ATOM 0 HB3 SER A 45 -6.075 -33.794 3.014 1.00 0.00 H new ATOM 0 HG SER A 45 -7.158 -31.901 2.225 1.00 0.00 H new ATOM 637 N GLY A 46 -6.561 -36.696 1.555 1.00 0.00 N ATOM 638 CA GLY A 46 -6.543 -38.076 2.004 1.00 0.00 C ATOM 639 C GLY A 46 -6.942 -38.217 3.459 1.00 0.00 C ATOM 640 O GLY A 46 -6.180 -38.788 4.237 1.00 0.00 O ATOM 0 H GLY A 46 -7.476 -36.352 1.265 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -7.221 -38.665 1.386 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -5.544 -38.488 1.863 1.00 0.00 H new TER 644 GLY A 46 HETATM 645 ZN ZN A 200 -7.271 -5.443 -5.699 1.00 0.00 ZN