USER MOD reduce.3.24.130724 H: found=0, std=0, add=284, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 284 hydrogens (14 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 14 ASNHD21 : A 14 ASN ND2 : A 101 NAG C1 :(H bumps) USER MOD Set 1.1: A 8 LYS NZ :NH3+ -121:sc= 1.35 (180deg=0.507) USER MOD Set 1.2: A 19 TYR OH : rot 58:sc= 1.29 USER MOD Set 1.3: A 33 SER OG : rot 180:sc= 0.181 USER MOD Single : A 1 LYS N :NH3+ -136:sc= 1.12 (180deg=-0.0171) USER MOD Single : A 1 LYS NZ :NH3+ -169:sc= 2.47 (180deg=2.28) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot -26:sc= 1.16 USER MOD Single : A 16 THR OG1 : rot 74:sc= 2.01 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0.845 K(o=0.85,f=-8.6!) USER MOD Single : A 22 HIS : no HD1:sc= 0.849 K(o=0.85,f=-3.3!) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.00339 USER MOD Single : A 25 ASN : amide:sc= 0.342 X(o=0.34,f=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 GLN : amide:sc= 0.439 K(o=0.44,f=-6.5!) USER MOD Single : A 101 NAG O3 : rot 7:sc= 1.1 USER MOD Single : A 101 NAG O4 : rot 40:sc= 0.0716 USER MOD Single : A 101 NAG O6 : rot 54:sc= 0.222 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -11.068 3.846 1.393 1.00 0.00 N ATOM 2 CA LYS A 1 -11.123 4.167 -0.054 1.00 0.00 C ATOM 3 C LYS A 1 -11.116 2.857 -0.836 1.00 0.00 C ATOM 4 O LYS A 1 -12.200 2.353 -1.099 1.00 0.00 O ATOM 5 CB LYS A 1 -10.031 5.169 -0.494 1.00 0.00 C ATOM 6 CG LYS A 1 -10.079 6.515 0.260 1.00 0.00 C ATOM 7 CD LYS A 1 -8.687 7.126 0.495 1.00 0.00 C ATOM 8 CE LYS A 1 -7.944 7.462 -0.802 1.00 0.00 C ATOM 9 NZ LYS A 1 -6.545 7.844 -0.518 1.00 0.00 N ATOM 0 H1 LYS A 1 -11.748 4.442 1.907 1.00 0.00 H new ATOM 0 H2 LYS A 1 -11.309 2.844 1.536 1.00 0.00 H new ATOM 0 H3 LYS A 1 -10.109 4.026 1.752 1.00 0.00 H new ATOM 0 HA LYS A 1 -12.050 4.696 -0.275 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -9.052 4.714 -0.344 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -10.134 5.358 -1.563 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -10.688 7.220 -0.306 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -10.572 6.369 1.221 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -8.792 8.033 1.090 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -8.086 6.429 1.079 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -7.963 6.602 -1.471 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -8.452 8.278 -1.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -6.114 8.244 -1.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -6.526 8.553 0.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -6.009 7.004 -0.221 1.00 0.00 H new ATOM 25 N LEU A 2 -9.947 2.277 -1.151 1.00 0.00 N ATOM 26 CA LEU A 2 -9.873 0.920 -1.701 1.00 0.00 C ATOM 27 C LEU A 2 -10.143 -0.129 -0.580 1.00 0.00 C ATOM 28 O LEU A 2 -10.162 0.229 0.601 1.00 0.00 O ATOM 29 CB LEU A 2 -8.625 0.642 -2.569 1.00 0.00 C ATOM 30 CG LEU A 2 -8.206 1.650 -3.674 1.00 0.00 C ATOM 31 CD1 LEU A 2 -7.817 3.069 -3.256 1.00 0.00 C ATOM 32 CD2 LEU A 2 -7.049 1.064 -4.495 1.00 0.00 C ATOM 0 H LEU A 2 -9.041 2.730 -1.033 1.00 0.00 H new ATOM 0 HA LEU A 2 -10.675 0.820 -2.432 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -7.778 0.532 -1.892 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -8.775 -0.324 -3.051 1.00 0.00 H new ATOM 0 HG LEU A 2 -9.130 1.779 -4.237 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -7.551 3.649 -4.140 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -8.659 3.543 -2.751 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -6.964 3.028 -2.579 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -6.757 1.773 -5.270 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -6.199 0.871 -3.840 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -7.368 0.131 -4.959 1.00 0.00 H new ATOM 44 N PRO A 3 -10.413 -1.399 -0.933 1.00 0.00 N ATOM 45 CA PRO A 3 -10.894 -2.460 -0.048 1.00 0.00 C ATOM 46 C PRO A 3 -9.994 -2.974 1.096 1.00 0.00 C ATOM 47 O PRO A 3 -8.755 -2.900 1.031 1.00 0.00 O ATOM 48 CB PRO A 3 -11.062 -3.671 -0.982 1.00 0.00 C ATOM 49 CG PRO A 3 -11.331 -3.075 -2.351 1.00 0.00 C ATOM 50 CD PRO A 3 -10.370 -1.902 -2.289 1.00 0.00 C ATOM 0 HA PRO A 3 -11.759 -2.034 0.460 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -10.165 -4.291 -0.990 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -11.886 -4.307 -0.659 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -11.102 -3.765 -3.163 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -12.368 -2.764 -2.479 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -9.360 -2.215 -2.554 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -10.660 -1.127 -2.998 1.00 0.00 H new ATOM 58 N PRO A 4 -10.634 -3.621 2.100 1.00 0.00 N ATOM 59 CA PRO A 4 -9.946 -4.386 3.131 1.00 0.00 C ATOM 60 C PRO A 4 -9.042 -5.403 2.425 1.00 0.00 C ATOM 61 O PRO A 4 -9.418 -5.978 1.400 1.00 0.00 O ATOM 62 CB PRO A 4 -11.031 -5.074 3.967 1.00 0.00 C ATOM 63 CG PRO A 4 -12.240 -4.165 3.779 1.00 0.00 C ATOM 64 CD PRO A 4 -12.072 -3.665 2.346 1.00 0.00 C ATOM 0 HA PRO A 4 -9.327 -3.771 3.784 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -11.229 -6.087 3.616 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -10.744 -5.151 5.016 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -13.177 -4.706 3.911 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -12.243 -3.344 4.496 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -12.568 -4.331 1.640 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -12.519 -2.679 2.222 1.00 0.00 H new ATOM 72 N GLY A 5 -7.841 -5.609 2.957 1.00 0.00 N ATOM 73 CA GLY A 5 -6.800 -6.365 2.272 1.00 0.00 C ATOM 74 C GLY A 5 -5.659 -5.454 1.836 1.00 0.00 C ATOM 75 O GLY A 5 -4.517 -5.904 1.933 1.00 0.00 O ATOM 0 H GLY A 5 -7.563 -5.257 3.873 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -6.417 -7.143 2.932 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -7.223 -6.866 1.401 1.00 0.00 H new ATOM 79 N TRP A 6 -5.905 -4.191 1.415 1.00 0.00 N ATOM 80 CA TRP A 6 -4.768 -3.286 1.225 1.00 0.00 C ATOM 81 C TRP A 6 -4.093 -2.869 2.540 1.00 0.00 C ATOM 82 O TRP A 6 -4.755 -2.535 3.521 1.00 0.00 O ATOM 83 CB TRP A 6 -5.227 -2.055 0.480 1.00 0.00 C ATOM 84 CG TRP A 6 -5.657 -2.276 -0.935 1.00 0.00 C ATOM 85 CD1 TRP A 6 -6.905 -2.122 -1.423 1.00 0.00 C ATOM 86 CD2 TRP A 6 -4.799 -2.341 -2.100 1.00 0.00 C ATOM 87 NE1 TRP A 6 -6.882 -2.214 -2.799 1.00 0.00 N ATOM 88 CE2 TRP A 6 -5.601 -2.334 -3.277 1.00 0.00 C ATOM 89 CE3 TRP A 6 -3.409 -2.312 -2.269 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -5.054 -2.365 -4.567 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -2.851 -2.313 -3.551 1.00 0.00 C ATOM 92 CH2 TRP A 6 -3.657 -2.363 -4.702 1.00 0.00 C ATOM 0 H TRP A 6 -6.825 -3.800 1.213 1.00 0.00 H new ATOM 0 HA TRP A 6 -4.021 -3.833 0.650 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -6.058 -1.610 1.028 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.416 -1.327 0.484 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -7.789 -1.952 -0.826 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -7.714 -2.195 -3.389 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -2.764 -2.289 -1.403 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -5.693 -2.390 -5.437 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -1.777 -2.275 -3.660 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -3.205 -2.400 -5.682 1.00 0.00 H new ATOM 103 N GLU A 7 -2.759 -2.822 2.514 1.00 0.00 N ATOM 104 CA GLU A 7 -1.895 -2.532 3.664 1.00 0.00 C ATOM 105 C GLU A 7 -0.619 -1.785 3.228 1.00 0.00 C ATOM 106 O GLU A 7 -0.107 -2.050 2.139 1.00 0.00 O ATOM 107 CB GLU A 7 -1.538 -3.884 4.287 1.00 0.00 C ATOM 108 CG GLU A 7 -0.791 -3.797 5.617 1.00 0.00 C ATOM 109 CD GLU A 7 -0.469 -5.219 6.068 1.00 0.00 C ATOM 110 OE1 GLU A 7 0.561 -5.746 5.576 1.00 0.00 O ATOM 111 OE2 GLU A 7 -1.303 -5.801 6.796 1.00 0.00 O ATOM 0 H GLU A 7 -2.229 -2.991 1.659 1.00 0.00 H new ATOM 0 HA GLU A 7 -2.406 -1.886 4.378 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.456 -4.453 4.438 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.928 -4.445 3.579 1.00 0.00 H new ATOM 0 HG2 GLU A 7 0.124 -3.216 5.503 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -1.400 -3.288 6.364 1.00 0.00 H new ATOM 118 N LYS A 8 -0.088 -0.866 4.058 1.00 0.00 N ATOM 119 CA LYS A 8 1.111 -0.080 3.712 1.00 0.00 C ATOM 120 C LYS A 8 2.342 -0.976 3.548 1.00 0.00 C ATOM 121 O LYS A 8 2.540 -1.950 4.277 1.00 0.00 O ATOM 122 CB LYS A 8 1.366 1.033 4.745 1.00 0.00 C ATOM 123 CG LYS A 8 2.425 2.048 4.265 1.00 0.00 C ATOM 124 CD LYS A 8 2.689 3.213 5.237 1.00 0.00 C ATOM 125 CE LYS A 8 1.757 4.418 5.035 1.00 0.00 C ATOM 126 NZ LYS A 8 0.445 4.259 5.703 1.00 0.00 N ATOM 0 H LYS A 8 -0.474 -0.650 4.977 1.00 0.00 H new ATOM 0 HA LYS A 8 0.922 0.396 2.750 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.432 1.556 4.950 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.694 0.586 5.684 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.362 1.519 4.091 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.107 2.458 3.306 1.00 0.00 H new ATOM 0 HD2 LYS A 8 2.582 2.851 6.260 1.00 0.00 H new ATOM 0 HD3 LYS A 8 3.722 3.542 5.122 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.245 5.315 5.416 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.598 4.571 3.968 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.315 4.319 4.995 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.406 3.333 6.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.321 5.013 6.409 1.00 0.00 H new ATOM 140 N ARG A 9 3.199 -0.630 2.590 1.00 0.00 N ATOM 141 CA ARG A 9 4.344 -1.437 2.166 1.00 0.00 C ATOM 142 C ARG A 9 5.517 -0.520 1.791 1.00 0.00 C ATOM 143 O ARG A 9 5.302 0.627 1.408 1.00 0.00 O ATOM 144 CB ARG A 9 3.838 -2.331 1.010 1.00 0.00 C ATOM 145 CG ARG A 9 4.632 -3.622 0.778 1.00 0.00 C ATOM 146 CD ARG A 9 4.575 -4.620 1.952 1.00 0.00 C ATOM 147 NE ARG A 9 3.297 -5.355 2.053 1.00 0.00 N ATOM 148 CZ ARG A 9 2.513 -5.468 3.124 1.00 0.00 C ATOM 149 NH1 ARG A 9 2.512 -4.649 4.142 1.00 0.00 N ATOM 150 NH2 ARG A 9 1.665 -6.457 3.241 1.00 0.00 N ATOM 0 H ARG A 9 3.115 0.244 2.072 1.00 0.00 H new ATOM 0 HA ARG A 9 4.733 -2.079 2.956 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.799 -2.595 1.206 1.00 0.00 H new ATOM 0 HB3 ARG A 9 3.851 -1.747 0.090 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.253 -4.112 -0.119 1.00 0.00 H new ATOM 0 HG3 ARG A 9 5.673 -3.365 0.585 1.00 0.00 H new ATOM 0 HD2 ARG A 9 5.388 -5.338 1.845 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.747 -4.080 2.883 1.00 0.00 H new ATOM 0 HE ARG A 9 2.979 -5.829 1.208 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.146 -3.850 4.154 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.877 -4.809 4.924 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.596 -7.159 2.504 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.073 -6.526 4.069 1.00 0.00 H new ATOM 164 N MET A 10 6.758 -0.998 1.944 1.00 0.00 N ATOM 165 CA MET A 10 7.967 -0.180 1.766 1.00 0.00 C ATOM 166 C MET A 10 9.036 -0.908 0.942 1.00 0.00 C ATOM 167 O MET A 10 9.389 -2.054 1.240 1.00 0.00 O ATOM 168 CB MET A 10 8.519 0.258 3.133 1.00 0.00 C ATOM 169 CG MET A 10 9.631 1.308 2.993 1.00 0.00 C ATOM 170 SD MET A 10 10.642 1.536 4.478 1.00 0.00 S ATOM 171 CE MET A 10 9.491 2.496 5.497 1.00 0.00 C ATOM 0 H MET A 10 6.954 -1.967 2.196 1.00 0.00 H new ATOM 0 HA MET A 10 7.688 0.710 1.202 1.00 0.00 H new ATOM 0 HB2 MET A 10 7.709 0.666 3.738 1.00 0.00 H new ATOM 0 HB3 MET A 10 8.906 -0.612 3.664 1.00 0.00 H new ATOM 0 HG2 MET A 10 10.282 1.021 2.167 1.00 0.00 H new ATOM 0 HG3 MET A 10 9.179 2.264 2.726 1.00 0.00 H new ATOM 0 HE1 MET A 10 9.957 2.724 6.455 1.00 0.00 H new ATOM 0 HE2 MET A 10 9.240 3.425 4.985 1.00 0.00 H new ATOM 0 HE3 MET A 10 8.583 1.917 5.664 1.00 0.00 H new ATOM 181 N PHE A 11 9.561 -0.211 -0.068 1.00 0.00 N ATOM 182 CA PHE A 11 10.634 -0.643 -0.952 1.00 0.00 C ATOM 183 C PHE A 11 12.019 -0.517 -0.303 1.00 0.00 C ATOM 184 O PHE A 11 12.680 0.527 -0.353 1.00 0.00 O ATOM 185 CB PHE A 11 10.572 0.190 -2.229 1.00 0.00 C ATOM 186 CG PHE A 11 9.322 -0.030 -3.051 1.00 0.00 C ATOM 187 CD1 PHE A 11 9.168 -1.237 -3.761 1.00 0.00 C ATOM 188 CD2 PHE A 11 8.353 0.986 -3.171 1.00 0.00 C ATOM 189 CE1 PHE A 11 8.091 -1.398 -4.647 1.00 0.00 C ATOM 190 CE2 PHE A 11 7.317 0.849 -4.106 1.00 0.00 C ATOM 191 CZ PHE A 11 7.184 -0.343 -4.838 1.00 0.00 C ATOM 0 H PHE A 11 9.226 0.724 -0.300 1.00 0.00 H new ATOM 0 HA PHE A 11 10.491 -1.701 -1.173 1.00 0.00 H new ATOM 0 HB2 PHE A 11 10.639 1.245 -1.965 1.00 0.00 H new ATOM 0 HB3 PHE A 11 11.443 -0.041 -2.843 1.00 0.00 H new ATOM 0 HD1 PHE A 11 9.879 -2.039 -3.624 1.00 0.00 H new ATOM 0 HD2 PHE A 11 8.408 1.865 -2.546 1.00 0.00 H new ATOM 0 HE1 PHE A 11 7.961 -2.329 -5.179 1.00 0.00 H new ATOM 0 HE2 PHE A 11 6.621 1.660 -4.264 1.00 0.00 H new ATOM 0 HZ PHE A 11 6.380 -0.448 -5.551 1.00 0.00 H new ATOM 201 N ARG A 12 12.485 -1.625 0.281 1.00 0.00 N ATOM 202 CA ARG A 12 13.867 -1.746 0.755 1.00 0.00 C ATOM 203 C ARG A 12 14.822 -1.524 -0.429 1.00 0.00 C ATOM 204 O ARG A 12 14.472 -1.793 -1.579 1.00 0.00 O ATOM 205 CB ARG A 12 14.087 -3.116 1.425 1.00 0.00 C ATOM 206 CG ARG A 12 13.483 -3.244 2.838 1.00 0.00 C ATOM 207 CD ARG A 12 11.958 -3.072 2.897 1.00 0.00 C ATOM 208 NE ARG A 12 11.415 -3.431 4.216 1.00 0.00 N ATOM 209 CZ ARG A 12 10.135 -3.613 4.516 1.00 0.00 C ATOM 210 NH1 ARG A 12 9.171 -3.424 3.644 1.00 0.00 N ATOM 211 NH2 ARG A 12 9.797 -4.002 5.723 1.00 0.00 N ATOM 0 H ARG A 12 11.919 -2.459 0.438 1.00 0.00 H new ATOM 0 HA ARG A 12 14.072 -0.987 1.510 1.00 0.00 H new ATOM 0 HB2 ARG A 12 13.657 -3.890 0.789 1.00 0.00 H new ATOM 0 HB3 ARG A 12 15.158 -3.310 1.483 1.00 0.00 H new ATOM 0 HG2 ARG A 12 13.741 -4.223 3.242 1.00 0.00 H new ATOM 0 HG3 ARG A 12 13.945 -2.499 3.486 1.00 0.00 H new ATOM 0 HD2 ARG A 12 11.700 -2.038 2.668 1.00 0.00 H new ATOM 0 HD3 ARG A 12 11.493 -3.693 2.132 1.00 0.00 H new ATOM 0 HE ARG A 12 12.087 -3.552 4.974 1.00 0.00 H new ATOM 0 HH11 ARG A 12 9.394 -3.126 2.694 1.00 0.00 H new ATOM 0 HH12 ARG A 12 8.200 -3.575 3.917 1.00 0.00 H new ATOM 0 HH21 ARG A 12 10.517 -4.163 6.427 1.00 0.00 H new ATOM 0 HH22 ARG A 12 8.814 -4.143 5.957 1.00 0.00 H new ATOM 225 N SER A 13 16.017 -1.001 -0.138 1.00 0.00 N ATOM 226 CA SER A 13 17.049 -0.495 -1.069 1.00 0.00 C ATOM 227 C SER A 13 16.824 0.932 -1.600 1.00 0.00 C ATOM 228 O SER A 13 17.789 1.516 -2.087 1.00 0.00 O ATOM 229 CB SER A 13 17.382 -1.465 -2.217 1.00 0.00 C ATOM 230 OG SER A 13 16.355 -1.487 -3.184 1.00 0.00 O ATOM 0 H SER A 13 16.319 -0.910 0.832 1.00 0.00 H new ATOM 0 HA SER A 13 17.926 -0.432 -0.424 1.00 0.00 H new ATOM 0 HB2 SER A 13 18.320 -1.168 -2.686 1.00 0.00 H new ATOM 0 HB3 SER A 13 17.529 -2.468 -1.817 1.00 0.00 H new ATOM 0 HG SER A 13 15.505 -1.238 -2.764 1.00 0.00 H new ATOM 236 N ASN A 14 15.624 1.533 -1.470 1.00 0.00 N ATOM 237 CA ASN A 14 15.456 2.969 -1.770 1.00 0.00 C ATOM 238 C ASN A 14 14.603 3.755 -0.751 1.00 0.00 C ATOM 239 O ASN A 14 14.751 4.970 -0.659 1.00 0.00 O ATOM 240 CB ASN A 14 15.038 3.175 -3.246 1.00 0.00 C ATOM 241 CG ASN A 14 13.576 2.899 -3.582 1.00 0.00 C ATOM 242 OD1 ASN A 14 12.705 2.992 -2.720 1.00 0.00 O ATOM 243 ND2 ASN A 14 13.290 2.626 -4.855 1.00 0.00 N ATOM 0 H ASN A 14 14.774 1.059 -1.166 1.00 0.00 H new ATOM 0 HA ASN A 14 16.437 3.426 -1.645 1.00 0.00 H new ATOM 0 HB2 ASN A 14 15.264 4.204 -3.525 1.00 0.00 H new ATOM 0 HB3 ASN A 14 15.659 2.532 -3.870 1.00 0.00 H new ATOM 0 HD22 ASN A 14 14.040 2.557 -5.543 1.00 0.00 H new ATOM 249 N GLY A 15 13.748 3.085 0.035 1.00 0.00 N ATOM 250 CA GLY A 15 12.972 3.685 1.128 1.00 0.00 C ATOM 251 C GLY A 15 11.597 4.213 0.708 1.00 0.00 C ATOM 252 O GLY A 15 10.884 4.784 1.530 1.00 0.00 O ATOM 0 H GLY A 15 13.573 2.086 -0.075 1.00 0.00 H new ATOM 0 HA2 GLY A 15 12.838 2.942 1.914 1.00 0.00 H new ATOM 0 HA3 GLY A 15 13.547 4.505 1.559 1.00 0.00 H new ATOM 256 N THR A 16 11.217 4.021 -0.560 1.00 0.00 N ATOM 257 CA THR A 16 9.897 4.383 -1.097 1.00 0.00 C ATOM 258 C THR A 16 8.802 3.579 -0.390 1.00 0.00 C ATOM 259 O THR A 16 9.043 2.495 0.138 1.00 0.00 O ATOM 260 CB THR A 16 9.865 4.158 -2.621 1.00 0.00 C ATOM 261 OG1 THR A 16 10.938 4.849 -3.204 1.00 0.00 O ATOM 262 CG2 THR A 16 8.575 4.569 -3.337 1.00 0.00 C ATOM 0 H THR A 16 11.831 3.601 -1.258 1.00 0.00 H new ATOM 0 HA THR A 16 9.710 5.440 -0.910 1.00 0.00 H new ATOM 0 HB THR A 16 9.933 3.077 -2.747 1.00 0.00 H new ATOM 0 HG1 THR A 16 11.775 4.380 -3.007 1.00 0.00 H new ATOM 0 HG21 THR A 16 8.670 4.364 -4.403 1.00 0.00 H new ATOM 0 HG22 THR A 16 7.737 4.002 -2.931 1.00 0.00 H new ATOM 0 HG23 THR A 16 8.399 5.634 -3.186 1.00 0.00 H new ATOM 270 N VAL A 17 7.570 4.077 -0.436 1.00 0.00 N ATOM 271 CA VAL A 17 6.399 3.527 0.252 1.00 0.00 C ATOM 272 C VAL A 17 5.253 3.432 -0.750 1.00 0.00 C ATOM 273 O VAL A 17 5.149 4.233 -1.678 1.00 0.00 O ATOM 274 CB VAL A 17 6.025 4.385 1.484 1.00 0.00 C ATOM 275 CG1 VAL A 17 4.617 4.127 2.047 1.00 0.00 C ATOM 276 CG2 VAL A 17 7.008 4.107 2.629 1.00 0.00 C ATOM 0 H VAL A 17 7.347 4.912 -0.977 1.00 0.00 H new ATOM 0 HA VAL A 17 6.622 2.530 0.632 1.00 0.00 H new ATOM 0 HB VAL A 17 6.063 5.413 1.124 1.00 0.00 H new ATOM 0 HG11 VAL A 17 4.445 4.773 2.908 1.00 0.00 H new ATOM 0 HG12 VAL A 17 3.873 4.340 1.279 1.00 0.00 H new ATOM 0 HG13 VAL A 17 4.533 3.084 2.354 1.00 0.00 H new ATOM 0 HG21 VAL A 17 6.740 4.714 3.494 1.00 0.00 H new ATOM 0 HG22 VAL A 17 6.964 3.052 2.898 1.00 0.00 H new ATOM 0 HG23 VAL A 17 8.019 4.358 2.309 1.00 0.00 H new ATOM 286 N TYR A 18 4.412 2.424 -0.548 1.00 0.00 N ATOM 287 CA TYR A 18 3.256 2.087 -1.365 1.00 0.00 C ATOM 288 C TYR A 18 2.259 1.284 -0.517 1.00 0.00 C ATOM 289 O TYR A 18 2.388 1.231 0.709 1.00 0.00 O ATOM 290 CB TYR A 18 3.724 1.350 -2.635 1.00 0.00 C ATOM 291 CG TYR A 18 4.305 -0.044 -2.470 1.00 0.00 C ATOM 292 CD1 TYR A 18 5.532 -0.240 -1.805 1.00 0.00 C ATOM 293 CD2 TYR A 18 3.660 -1.136 -3.082 1.00 0.00 C ATOM 294 CE1 TYR A 18 6.124 -1.514 -1.760 1.00 0.00 C ATOM 295 CE2 TYR A 18 4.238 -2.418 -3.024 1.00 0.00 C ATOM 296 CZ TYR A 18 5.479 -2.606 -2.380 1.00 0.00 C ATOM 297 OH TYR A 18 6.056 -3.838 -2.372 1.00 0.00 O ATOM 0 H TYR A 18 4.527 1.783 0.237 1.00 0.00 H new ATOM 0 HA TYR A 18 2.734 2.982 -1.702 1.00 0.00 H new ATOM 0 HB2 TYR A 18 2.875 1.281 -3.315 1.00 0.00 H new ATOM 0 HB3 TYR A 18 4.475 1.970 -3.125 1.00 0.00 H new ATOM 0 HD1 TYR A 18 6.021 0.595 -1.326 1.00 0.00 H new ATOM 0 HD2 TYR A 18 2.722 -0.990 -3.596 1.00 0.00 H new ATOM 0 HE1 TYR A 18 7.067 -1.657 -1.254 1.00 0.00 H new ATOM 0 HE2 TYR A 18 3.731 -3.259 -3.473 1.00 0.00 H new ATOM 0 HH TYR A 18 5.477 -4.474 -2.842 1.00 0.00 H new ATOM 307 N TYR A 19 1.257 0.668 -1.144 1.00 0.00 N ATOM 308 CA TYR A 19 0.298 -0.221 -0.512 1.00 0.00 C ATOM 309 C TYR A 19 0.216 -1.520 -1.312 1.00 0.00 C ATOM 310 O TYR A 19 0.409 -1.551 -2.530 1.00 0.00 O ATOM 311 CB TYR A 19 -1.078 0.459 -0.380 1.00 0.00 C ATOM 312 CG TYR A 19 -1.311 1.132 0.961 1.00 0.00 C ATOM 313 CD1 TYR A 19 -0.562 2.265 1.321 1.00 0.00 C ATOM 314 CD2 TYR A 19 -2.268 0.619 1.860 1.00 0.00 C ATOM 315 CE1 TYR A 19 -0.759 2.873 2.572 1.00 0.00 C ATOM 316 CE2 TYR A 19 -2.499 1.248 3.097 1.00 0.00 C ATOM 317 CZ TYR A 19 -1.744 2.383 3.453 1.00 0.00 C ATOM 318 OH TYR A 19 -1.937 2.988 4.655 1.00 0.00 O ATOM 0 H TYR A 19 1.090 0.783 -2.144 1.00 0.00 H new ATOM 0 HA TYR A 19 0.630 -0.456 0.499 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.181 1.203 -1.170 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -1.857 -0.287 -0.540 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.167 2.669 0.634 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -2.829 -0.265 1.597 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -0.153 3.719 2.860 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -3.251 0.863 3.770 1.00 0.00 H new ATOM 0 HH TYR A 19 -2.155 3.933 4.514 1.00 0.00 H new ATOM 328 N PHE A 20 -0.093 -2.596 -0.597 1.00 0.00 N ATOM 329 CA PHE A 20 -0.125 -3.959 -1.095 1.00 0.00 C ATOM 330 C PHE A 20 -1.382 -4.645 -0.584 1.00 0.00 C ATOM 331 O PHE A 20 -1.657 -4.615 0.615 1.00 0.00 O ATOM 332 CB PHE A 20 1.134 -4.665 -0.600 1.00 0.00 C ATOM 333 CG PHE A 20 1.301 -6.076 -1.124 1.00 0.00 C ATOM 334 CD1 PHE A 20 0.706 -7.162 -0.452 1.00 0.00 C ATOM 335 CD2 PHE A 20 2.032 -6.300 -2.305 1.00 0.00 C ATOM 336 CE1 PHE A 20 0.827 -8.462 -0.975 1.00 0.00 C ATOM 337 CE2 PHE A 20 2.127 -7.596 -2.841 1.00 0.00 C ATOM 338 CZ PHE A 20 1.518 -8.676 -2.179 1.00 0.00 C ATOM 0 H PHE A 20 -0.339 -2.535 0.391 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.147 -3.986 -2.184 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.005 -4.077 -0.889 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.116 -4.694 0.489 1.00 0.00 H new ATOM 0 HD1 PHE A 20 0.158 -6.996 0.464 1.00 0.00 H new ATOM 0 HD2 PHE A 20 2.521 -5.475 -2.801 1.00 0.00 H new ATOM 0 HE1 PHE A 20 0.388 -9.297 -0.450 1.00 0.00 H new ATOM 0 HE2 PHE A 20 2.668 -7.762 -3.761 1.00 0.00 H new ATOM 0 HZ PHE A 20 1.581 -9.670 -2.596 1.00 0.00 H new ATOM 348 N ASN A 21 -2.158 -5.233 -1.492 1.00 0.00 N ATOM 349 CA ASN A 21 -3.341 -5.987 -1.126 1.00 0.00 C ATOM 350 C ASN A 21 -2.958 -7.433 -0.823 1.00 0.00 C ATOM 351 O ASN A 21 -2.833 -8.237 -1.740 1.00 0.00 O ATOM 352 CB ASN A 21 -4.421 -5.866 -2.204 1.00 0.00 C ATOM 353 CG ASN A 21 -5.757 -6.318 -1.642 1.00 0.00 C ATOM 354 OD1 ASN A 21 -5.898 -7.443 -1.190 1.00 0.00 O ATOM 355 ND2 ASN A 21 -6.750 -5.452 -1.579 1.00 0.00 N ATOM 0 H ASN A 21 -1.980 -5.197 -2.496 1.00 0.00 H new ATOM 0 HA ASN A 21 -3.774 -5.569 -0.217 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.491 -4.834 -2.549 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.155 -6.474 -3.069 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -7.636 -5.722 -1.152 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.632 -4.512 -1.957 1.00 0.00 H new ATOM 362 N HIS A 22 -2.773 -7.789 0.450 1.00 0.00 N ATOM 363 CA HIS A 22 -2.402 -9.167 0.803 1.00 0.00 C ATOM 364 C HIS A 22 -3.557 -10.179 0.732 1.00 0.00 C ATOM 365 O HIS A 22 -3.338 -11.366 0.960 1.00 0.00 O ATOM 366 CB HIS A 22 -1.643 -9.197 2.131 1.00 0.00 C ATOM 367 CG HIS A 22 -2.355 -8.611 3.320 1.00 0.00 C ATOM 368 ND1 HIS A 22 -3.296 -9.265 4.113 1.00 0.00 N ATOM 369 CD2 HIS A 22 -2.000 -7.439 3.917 1.00 0.00 C ATOM 370 CE1 HIS A 22 -3.464 -8.482 5.190 1.00 0.00 C ATOM 371 NE2 HIS A 22 -2.682 -7.391 5.110 1.00 0.00 N ATOM 0 H HIS A 22 -2.871 -7.156 1.244 1.00 0.00 H new ATOM 0 HA HIS A 22 -1.723 -9.514 0.024 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -1.393 -10.233 2.359 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -0.702 -8.664 1.999 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -1.319 -6.696 3.530 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -4.135 -8.698 6.008 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -2.608 -6.655 5.813 1.00 0.00 H new ATOM 379 N ILE A 23 -4.757 -9.735 0.340 1.00 0.00 N ATOM 380 CA ILE A 23 -5.905 -10.598 0.047 1.00 0.00 C ATOM 381 C ILE A 23 -5.996 -10.929 -1.459 1.00 0.00 C ATOM 382 O ILE A 23 -6.378 -12.047 -1.800 1.00 0.00 O ATOM 383 CB ILE A 23 -7.170 -9.938 0.652 1.00 0.00 C ATOM 384 CG1 ILE A 23 -7.136 -10.121 2.190 1.00 0.00 C ATOM 385 CG2 ILE A 23 -8.476 -10.463 0.047 1.00 0.00 C ATOM 386 CD1 ILE A 23 -8.344 -9.555 2.949 1.00 0.00 C ATOM 0 H ILE A 23 -4.960 -8.743 0.215 1.00 0.00 H new ATOM 0 HA ILE A 23 -5.793 -11.575 0.517 1.00 0.00 H new ATOM 0 HB ILE A 23 -7.153 -8.877 0.404 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -7.057 -11.186 2.410 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -6.233 -9.648 2.575 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -9.322 -9.960 0.515 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -8.485 -10.267 -1.025 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -8.552 -11.536 0.220 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -8.220 -9.736 4.017 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -8.417 -8.483 2.769 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -9.254 -10.044 2.601 1.00 0.00 H new ATOM 398 N THR A 24 -5.611 -10.011 -2.361 1.00 0.00 N ATOM 399 CA THR A 24 -5.636 -10.237 -3.826 1.00 0.00 C ATOM 400 C THR A 24 -4.259 -10.403 -4.479 1.00 0.00 C ATOM 401 O THR A 24 -4.171 -10.995 -5.554 1.00 0.00 O ATOM 402 CB THR A 24 -6.366 -9.107 -4.566 1.00 0.00 C ATOM 403 OG1 THR A 24 -5.629 -7.906 -4.511 1.00 0.00 O ATOM 404 CG2 THR A 24 -7.771 -8.830 -4.028 1.00 0.00 C ATOM 0 H THR A 24 -5.271 -9.086 -2.099 1.00 0.00 H new ATOM 0 HA THR A 24 -6.169 -11.183 -3.923 1.00 0.00 H new ATOM 0 HB THR A 24 -6.460 -9.457 -5.594 1.00 0.00 H new ATOM 0 HG1 THR A 24 -6.114 -7.202 -4.991 1.00 0.00 H new ATOM 0 HG21 THR A 24 -8.226 -8.020 -4.598 1.00 0.00 H new ATOM 0 HG22 THR A 24 -8.381 -9.728 -4.124 1.00 0.00 H new ATOM 0 HG23 THR A 24 -7.709 -8.544 -2.978 1.00 0.00 H new ATOM 412 N ASN A 25 -3.201 -9.917 -3.819 1.00 0.00 N ATOM 413 CA ASN A 25 -1.784 -9.785 -4.211 1.00 0.00 C ATOM 414 C ASN A 25 -1.463 -8.498 -5.007 1.00 0.00 C ATOM 415 O ASN A 25 -0.336 -8.343 -5.479 1.00 0.00 O ATOM 416 CB ASN A 25 -1.230 -11.046 -4.910 1.00 0.00 C ATOM 417 CG ASN A 25 -1.452 -12.328 -4.125 1.00 0.00 C ATOM 418 OD1 ASN A 25 -0.642 -12.725 -3.302 1.00 0.00 O ATOM 419 ND2 ASN A 25 -2.552 -13.007 -4.373 1.00 0.00 N ATOM 0 H ASN A 25 -3.332 -9.559 -2.873 1.00 0.00 H new ATOM 0 HA ASN A 25 -1.253 -9.685 -3.264 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -1.700 -11.144 -5.889 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -0.161 -10.916 -5.081 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -2.737 -13.878 -3.875 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -3.219 -12.663 -5.063 1.00 0.00 H new ATOM 426 N ALA A 26 -2.420 -7.574 -5.177 1.00 0.00 N ATOM 427 CA ALA A 26 -2.183 -6.315 -5.894 1.00 0.00 C ATOM 428 C ALA A 26 -1.187 -5.369 -5.181 1.00 0.00 C ATOM 429 O ALA A 26 -0.942 -5.483 -3.982 1.00 0.00 O ATOM 430 CB ALA A 26 -3.534 -5.622 -6.110 1.00 0.00 C ATOM 0 H ALA A 26 -3.371 -7.678 -4.824 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.713 -6.557 -6.847 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.380 -4.683 -6.642 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -4.185 -6.269 -6.697 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.998 -5.420 -5.145 1.00 0.00 H new ATOM 436 N SER A 27 -0.670 -4.370 -5.907 1.00 0.00 N ATOM 437 CA SER A 27 0.123 -3.247 -5.376 1.00 0.00 C ATOM 438 C SER A 27 -0.309 -1.940 -6.051 1.00 0.00 C ATOM 439 O SER A 27 -0.682 -1.928 -7.224 1.00 0.00 O ATOM 440 CB SER A 27 1.629 -3.477 -5.532 1.00 0.00 C ATOM 441 OG SER A 27 1.967 -4.024 -6.789 1.00 0.00 O ATOM 0 H SER A 27 -0.795 -4.317 -6.918 1.00 0.00 H new ATOM 0 HA SER A 27 -0.071 -3.176 -4.306 1.00 0.00 H new ATOM 0 HB2 SER A 27 2.153 -2.531 -5.399 1.00 0.00 H new ATOM 0 HB3 SER A 27 1.974 -4.146 -4.744 1.00 0.00 H new ATOM 0 HG SER A 27 2.937 -4.150 -6.840 1.00 0.00 H new ATOM 447 N GLN A 28 -0.295 -0.846 -5.286 1.00 0.00 N ATOM 448 CA GLN A 28 -0.660 0.509 -5.715 1.00 0.00 C ATOM 449 C GLN A 28 0.077 1.503 -4.811 1.00 0.00 C ATOM 450 O GLN A 28 0.310 1.200 -3.646 1.00 0.00 O ATOM 451 CB GLN A 28 -2.194 0.662 -5.625 1.00 0.00 C ATOM 452 CG GLN A 28 -2.759 2.067 -5.891 1.00 0.00 C ATOM 453 CD GLN A 28 -2.252 2.708 -7.178 1.00 0.00 C ATOM 454 OE1 GLN A 28 -1.394 3.580 -7.152 1.00 0.00 O ATOM 455 NE2 GLN A 28 -2.730 2.290 -8.333 1.00 0.00 N ATOM 0 H GLN A 28 -0.016 -0.881 -4.305 1.00 0.00 H new ATOM 0 HA GLN A 28 -0.370 0.702 -6.748 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -2.648 -0.029 -6.335 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -2.510 0.350 -4.630 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -3.847 2.008 -5.931 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -2.506 2.714 -5.051 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -3.445 1.563 -8.356 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -2.385 2.693 -9.204 1.00 0.00 H new ATOM 464 N PHE A 29 0.477 2.670 -5.323 1.00 0.00 N ATOM 465 CA PHE A 29 1.238 3.645 -4.537 1.00 0.00 C ATOM 466 C PHE A 29 0.307 4.610 -3.789 1.00 0.00 C ATOM 467 O PHE A 29 0.646 5.019 -2.679 1.00 0.00 O ATOM 468 CB PHE A 29 2.269 4.366 -5.416 1.00 0.00 C ATOM 469 CG PHE A 29 3.505 3.576 -5.860 1.00 0.00 C ATOM 470 CD1 PHE A 29 3.517 2.166 -5.995 1.00 0.00 C ATOM 471 CD2 PHE A 29 4.676 4.294 -6.185 1.00 0.00 C ATOM 472 CE1 PHE A 29 4.647 1.510 -6.511 1.00 0.00 C ATOM 473 CE2 PHE A 29 5.817 3.632 -6.674 1.00 0.00 C ATOM 474 CZ PHE A 29 5.796 2.240 -6.856 1.00 0.00 C ATOM 0 H PHE A 29 0.286 2.963 -6.281 1.00 0.00 H new ATOM 0 HA PHE A 29 1.798 3.111 -3.770 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.758 4.719 -6.311 1.00 0.00 H new ATOM 0 HB3 PHE A 29 2.612 5.248 -4.876 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.652 1.591 -5.699 1.00 0.00 H new ATOM 0 HD2 PHE A 29 4.696 5.366 -6.057 1.00 0.00 H new ATOM 0 HE1 PHE A 29 4.632 0.438 -6.643 1.00 0.00 H new ATOM 0 HE2 PHE A 29 6.709 4.194 -6.909 1.00 0.00 H new ATOM 0 HZ PHE A 29 6.660 1.733 -7.260 1.00 0.00 H new ATOM 484 N GLU A 30 -0.872 4.942 -4.343 1.00 0.00 N ATOM 485 CA GLU A 30 -1.885 5.675 -3.571 1.00 0.00 C ATOM 486 C GLU A 30 -2.514 4.755 -2.513 1.00 0.00 C ATOM 487 O GLU A 30 -2.708 3.557 -2.714 1.00 0.00 O ATOM 488 CB GLU A 30 -2.960 6.312 -4.467 1.00 0.00 C ATOM 489 CG GLU A 30 -3.200 7.801 -4.161 1.00 0.00 C ATOM 490 CD GLU A 30 -3.788 8.043 -2.766 1.00 0.00 C ATOM 491 OE1 GLU A 30 -3.007 8.058 -1.782 1.00 0.00 O ATOM 492 OE2 GLU A 30 -5.026 8.167 -2.651 1.00 0.00 O ATOM 0 H GLU A 30 -1.142 4.720 -5.301 1.00 0.00 H new ATOM 0 HA GLU A 30 -1.380 6.498 -3.065 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -2.664 6.205 -5.511 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -3.896 5.767 -4.344 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -2.257 8.340 -4.249 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -3.875 8.215 -4.910 1.00 0.00 H new ATOM 499 N ARG A 31 -2.802 5.342 -1.356 1.00 0.00 N ATOM 500 CA ARG A 31 -3.203 4.657 -0.123 1.00 0.00 C ATOM 501 C ARG A 31 -4.723 4.474 0.021 1.00 0.00 C ATOM 502 O ARG A 31 -5.422 5.478 0.175 1.00 0.00 O ATOM 503 CB ARG A 31 -2.611 5.410 1.077 1.00 0.00 C ATOM 504 CG ARG A 31 -1.089 5.643 0.946 1.00 0.00 C ATOM 505 CD ARG A 31 -0.699 7.038 0.462 1.00 0.00 C ATOM 506 NE ARG A 31 -1.047 8.007 1.504 1.00 0.00 N ATOM 507 CZ ARG A 31 -1.861 9.045 1.480 1.00 0.00 C ATOM 508 NH1 ARG A 31 -2.479 9.486 0.409 1.00 0.00 N ATOM 509 NH2 ARG A 31 -2.078 9.627 2.632 1.00 0.00 N ATOM 0 H ARG A 31 -2.762 6.355 -1.243 1.00 0.00 H new ATOM 0 HA ARG A 31 -2.805 3.643 -0.165 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -3.114 6.372 1.181 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -2.811 4.846 1.988 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -0.623 5.465 1.915 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -0.680 4.906 0.255 1.00 0.00 H new ATOM 0 HD2 ARG A 31 0.369 7.080 0.248 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -1.220 7.276 -0.466 1.00 0.00 H new ATOM 0 HE ARG A 31 -0.582 7.853 2.399 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -2.344 9.017 -0.487 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -3.094 10.297 0.473 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -1.628 9.272 3.476 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -2.697 10.436 2.686 1.00 0.00 H new ATOM 523 N PRO A 32 -5.271 3.240 0.055 1.00 0.00 N ATOM 524 CA PRO A 32 -6.680 2.978 0.398 1.00 0.00 C ATOM 525 C PRO A 32 -7.188 3.557 1.719 1.00 0.00 C ATOM 526 O PRO A 32 -8.386 3.799 1.858 1.00 0.00 O ATOM 527 CB PRO A 32 -6.809 1.468 0.427 1.00 0.00 C ATOM 528 CG PRO A 32 -5.870 1.122 -0.705 1.00 0.00 C ATOM 529 CD PRO A 32 -4.662 1.992 -0.388 1.00 0.00 C ATOM 0 HA PRO A 32 -7.297 3.481 -0.346 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -6.496 1.038 1.378 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -7.829 1.130 0.245 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -5.618 0.062 -0.717 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -6.299 1.358 -1.679 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -4.037 1.549 0.387 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -4.029 2.139 -1.263 1.00 0.00 H new ATOM 537 N SER A 33 -6.283 3.787 2.667 1.00 0.00 N ATOM 538 CA SER A 33 -6.524 4.523 3.909 1.00 0.00 C ATOM 539 C SER A 33 -5.711 5.825 3.922 1.00 0.00 C ATOM 540 O SER A 33 -6.255 6.873 3.573 1.00 0.00 O ATOM 541 CB SER A 33 -6.266 3.618 5.123 1.00 0.00 C ATOM 542 OG SER A 33 -4.967 3.059 5.063 1.00 0.00 O ATOM 0 H SER A 33 -5.322 3.453 2.589 1.00 0.00 H new ATOM 0 HA SER A 33 -7.571 4.819 3.969 1.00 0.00 H new ATOM 0 HB2 SER A 33 -6.378 4.193 6.042 1.00 0.00 H new ATOM 0 HB3 SER A 33 -7.009 2.821 5.153 1.00 0.00 H new ATOM 0 HG SER A 33 -4.821 2.487 5.845 1.00 0.00 H new ATOM 548 N GLY A 34 -4.423 5.760 4.287 1.00 0.00 N ATOM 549 CA GLY A 34 -3.529 6.917 4.417 1.00 0.00 C ATOM 550 C GLY A 34 -2.043 6.575 4.390 1.00 0.00 C ATOM 551 O GLY A 34 -1.690 5.387 4.587 1.00 0.00 O ATOM 552 OXT GLY A 34 -1.262 7.521 4.143 1.00 0.00 O ATOM 0 H GLY A 34 -3.963 4.877 4.506 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -3.742 7.617 3.609 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -3.754 7.430 5.352 1.00 0.00 H new TER 556 GLY A 34 HETATM 557 C1 NAG A 101 11.972 2.205 -5.314 1.00 0.00 C HETATM 558 C2 NAG A 101 11.412 3.083 -6.465 1.00 0.00 C HETATM 559 C3 NAG A 101 10.129 2.442 -7.034 1.00 0.00 C HETATM 560 C4 NAG A 101 10.419 1.012 -7.481 1.00 0.00 C HETATM 561 C5 NAG A 101 10.934 0.186 -6.308 1.00 0.00 C HETATM 562 C6 NAG A 101 11.258 -1.265 -6.662 1.00 0.00 C HETATM 563 C7 NAG A 101 10.967 5.491 -6.793 1.00 0.00 C HETATM 564 C8 NAG A 101 10.792 6.852 -6.105 1.00 0.00 C HETATM 565 N2 NAG A 101 11.145 4.444 -5.991 1.00 0.00 N HETATM 566 O3 NAG A 101 9.651 3.148 -8.207 1.00 0.00 O HETATM 567 O4 NAG A 101 9.175 0.483 -7.948 1.00 0.00 O HETATM 568 O5 NAG A 101 12.162 0.828 -5.782 1.00 0.00 O HETATM 569 O6 NAG A 101 11.961 -1.828 -5.546 1.00 0.00 O HETATM 570 O7 NAG A 101 10.915 5.356 -8.014 1.00 0.00 O HETATM 0 HO6 NAG A 101 11.434 -1.700 -4.729 1.00 0.00 H new HETATM 0 HO4 NAG A 101 8.692 1.174 -8.447 1.00 0.00 H new HETATM 0 HO3 NAG A 101 10.307 3.827 -8.470 1.00 0.00 H new HETATM 0 HN2 NAG A 101 11.092 4.598 -4.984 1.00 0.00 H new HETATM 0 H83 NAG A 101 9.918 6.821 -5.454 1.00 0.00 H new HETATM 0 H82 NAG A 101 11.678 7.076 -5.512 1.00 0.00 H new HETATM 0 H81 NAG A 101 10.655 7.626 -6.860 1.00 0.00 H new HETATM 0 H62 NAG A 101 10.345 -1.825 -6.863 1.00 0.00 H new HETATM 0 H61 NAG A 101 11.867 -1.314 -7.565 1.00 0.00 H new HETATM 0 H5 NAG A 101 10.132 0.157 -5.570 1.00 0.00 H new HETATM 0 H4 NAG A 101 11.182 0.985 -8.259 1.00 0.00 H new HETATM 0 H3 NAG A 101 9.381 2.480 -6.242 1.00 0.00 H new HETATM 0 H2 NAG A 101 12.157 3.143 -7.259 1.00 0.00 H new