USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 271 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 13 ASNHD21 : A 13 ASN ND2 : A 101 NAG C1 :(H bumps) USER MOD Set 1.1: A 20 ASN : amide:sc= 1.66 K(o=2.7,f=-4.7!) USER MOD Set 1.2: A 23 THR OG1 : rot -88:sc= 0.993 USER MOD Single : A 1 LYS N :NH3+ -110:sc= -0.362 (180deg=-1.24!) USER MOD Single : A 1 LYS NZ :NH3+ -171:sc= 1.26 (180deg=1.03) USER MOD Single : A 8 LYS NZ :NH3+ 164:sc= 0.653! (180deg=0.418!) USER MOD Single : A 10 MET CE :methyl -133:sc= 0 (180deg=-0.0211) USER MOD Single : A 15 THR OG1 : rot 95:sc= 1.54 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 HIS : no HD1:sc= -0.473 X(o=-0.47,f=-0.78) USER MOD Single : A 24 ASN : amide:sc= 0.342 K(o=0.34,f=-0.89) USER MOD Single : A 26 SER OG : rot 34:sc= 0.628 USER MOD Single : A 27 GLN : amide:sc= 0.723 K(o=0.72,f=-0.035) USER MOD Single : A 32 SER OG : rot -10:sc= 1.93 USER MOD Single : A 101 NAG O3 : rot 157:sc= 0.0518 USER MOD Single : A 101 NAG O4 : rot -68:sc= 0.294 USER MOD Single : A 101 NAG O6 : rot 29:sc= 0.0247 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -12.300 0.754 -1.168 1.00 0.00 N ATOM 2 CA LYS A 1 -11.138 1.376 -1.839 1.00 0.00 C ATOM 3 C LYS A 1 -10.132 0.327 -2.303 1.00 0.00 C ATOM 4 O LYS A 1 -9.808 0.369 -3.482 1.00 0.00 O ATOM 5 CB LYS A 1 -10.506 2.511 -1.007 1.00 0.00 C ATOM 6 CG LYS A 1 -9.261 3.119 -1.679 1.00 0.00 C ATOM 7 CD LYS A 1 -8.838 4.443 -1.017 1.00 0.00 C ATOM 8 CE LYS A 1 -7.399 4.857 -1.359 1.00 0.00 C ATOM 9 NZ LYS A 1 -7.137 4.903 -2.813 1.00 0.00 N ATOM 0 H1 LYS A 1 -13.142 0.852 -1.770 1.00 0.00 H new ATOM 0 H2 LYS A 1 -12.107 -0.255 -1.004 1.00 0.00 H new ATOM 0 H3 LYS A 1 -12.469 1.227 -0.257 1.00 0.00 H new ATOM 0 HA LYS A 1 -11.509 1.863 -2.741 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -11.247 3.295 -0.847 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -10.232 2.126 -0.025 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -8.437 2.408 -1.627 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -9.467 3.291 -2.735 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -9.521 5.233 -1.330 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -8.935 4.348 0.065 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -7.198 5.838 -0.929 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -6.706 4.157 -0.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -6.119 5.038 -2.978 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -7.444 4.010 -3.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -7.664 5.694 -3.236 1.00 0.00 H new ATOM 25 N LEU A 2 -9.662 -0.589 -1.441 1.00 0.00 N ATOM 26 CA LEU A 2 -8.674 -1.613 -1.827 1.00 0.00 C ATOM 27 C LEU A 2 -9.143 -2.409 -3.071 1.00 0.00 C ATOM 28 O LEU A 2 -10.184 -3.065 -2.996 1.00 0.00 O ATOM 29 CB LEU A 2 -8.441 -2.541 -0.611 1.00 0.00 C ATOM 30 CG LEU A 2 -7.413 -3.686 -0.773 1.00 0.00 C ATOM 31 CD1 LEU A 2 -6.110 -3.285 -1.468 1.00 0.00 C ATOM 32 CD2 LEU A 2 -7.084 -4.275 0.602 1.00 0.00 C ATOM 0 H LEU A 2 -9.952 -0.642 -0.465 1.00 0.00 H new ATOM 0 HA LEU A 2 -7.735 -1.135 -2.107 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -8.126 -1.922 0.229 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -9.398 -2.985 -0.338 1.00 0.00 H new ATOM 0 HG LEU A 2 -7.890 -4.419 -1.424 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -5.452 -4.152 -1.536 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -6.330 -2.917 -2.470 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -5.618 -2.500 -0.893 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -6.360 -5.082 0.488 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -6.664 -3.497 1.240 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -7.994 -4.666 1.058 1.00 0.00 H new ATOM 44 N PRO A 3 -8.395 -2.393 -4.197 1.00 0.00 N ATOM 45 CA PRO A 3 -8.762 -3.166 -5.386 1.00 0.00 C ATOM 46 C PRO A 3 -8.586 -4.690 -5.193 1.00 0.00 C ATOM 47 O PRO A 3 -7.785 -5.130 -4.363 1.00 0.00 O ATOM 48 CB PRO A 3 -7.901 -2.604 -6.526 1.00 0.00 C ATOM 49 CG PRO A 3 -6.725 -1.922 -5.828 1.00 0.00 C ATOM 50 CD PRO A 3 -7.326 -1.448 -4.515 1.00 0.00 C ATOM 0 HA PRO A 3 -9.824 -3.061 -5.609 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -7.560 -3.397 -7.192 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -8.464 -1.896 -7.135 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -5.898 -2.613 -5.666 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -6.335 -1.091 -6.416 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -6.574 -1.429 -3.726 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -7.716 -0.434 -4.608 1.00 0.00 H new ATOM 58 N PRO A 4 -9.292 -5.524 -5.985 1.00 0.00 N ATOM 59 CA PRO A 4 -9.336 -6.974 -5.791 1.00 0.00 C ATOM 60 C PRO A 4 -7.992 -7.654 -6.092 1.00 0.00 C ATOM 61 O PRO A 4 -7.361 -7.404 -7.120 1.00 0.00 O ATOM 62 CB PRO A 4 -10.452 -7.479 -6.713 1.00 0.00 C ATOM 63 CG PRO A 4 -10.518 -6.425 -7.814 1.00 0.00 C ATOM 64 CD PRO A 4 -10.182 -5.135 -7.070 1.00 0.00 C ATOM 0 HA PRO A 4 -9.535 -7.219 -4.748 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -10.222 -8.465 -7.116 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -11.401 -7.564 -6.183 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -9.804 -6.629 -8.612 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -11.506 -6.381 -8.273 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -9.700 -4.416 -7.732 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -11.084 -4.659 -6.685 1.00 0.00 H new ATOM 72 N GLY A 5 -7.560 -8.531 -5.178 1.00 0.00 N ATOM 73 CA GLY A 5 -6.313 -9.295 -5.298 1.00 0.00 C ATOM 74 C GLY A 5 -5.051 -8.536 -4.871 1.00 0.00 C ATOM 75 O GLY A 5 -3.960 -9.089 -4.985 1.00 0.00 O ATOM 0 H GLY A 5 -8.075 -8.733 -4.321 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -6.398 -10.199 -4.695 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -6.196 -9.613 -6.334 1.00 0.00 H new ATOM 79 N TRP A 6 -5.175 -7.286 -4.407 1.00 0.00 N ATOM 80 CA TRP A 6 -4.072 -6.491 -3.875 1.00 0.00 C ATOM 81 C TRP A 6 -3.930 -6.712 -2.363 1.00 0.00 C ATOM 82 O TRP A 6 -4.902 -6.646 -1.615 1.00 0.00 O ATOM 83 CB TRP A 6 -4.294 -5.028 -4.258 1.00 0.00 C ATOM 84 CG TRP A 6 -4.239 -4.748 -5.733 1.00 0.00 C ATOM 85 CD1 TRP A 6 -5.233 -5.002 -6.614 1.00 0.00 C ATOM 86 CD2 TRP A 6 -3.155 -4.175 -6.527 1.00 0.00 C ATOM 87 NE1 TRP A 6 -4.860 -4.610 -7.882 1.00 0.00 N ATOM 88 CE2 TRP A 6 -3.576 -4.110 -7.890 1.00 0.00 C ATOM 89 CE3 TRP A 6 -1.844 -3.738 -6.242 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -2.735 -3.661 -8.919 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -0.987 -3.299 -7.267 1.00 0.00 C ATOM 92 CH2 TRP A 6 -1.423 -3.273 -8.604 1.00 0.00 C ATOM 0 H TRP A 6 -6.067 -6.792 -4.393 1.00 0.00 H new ATOM 0 HA TRP A 6 -3.123 -6.806 -4.310 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.265 -4.711 -3.878 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -3.542 -4.418 -3.758 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -6.183 -5.448 -6.360 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -5.456 -4.681 -8.706 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -1.493 -3.741 -5.221 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -3.091 -3.615 -9.938 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 0.016 -2.979 -7.025 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -0.750 -2.955 -9.387 1.00 0.00 H new ATOM 103 N GLU A 7 -2.699 -6.968 -1.920 1.00 0.00 N ATOM 104 CA GLU A 7 -2.344 -7.420 -0.575 1.00 0.00 C ATOM 105 C GLU A 7 -1.244 -6.507 0.014 1.00 0.00 C ATOM 106 O GLU A 7 -0.357 -6.072 -0.721 1.00 0.00 O ATOM 107 CB GLU A 7 -1.894 -8.889 -0.754 1.00 0.00 C ATOM 108 CG GLU A 7 -2.146 -9.801 0.447 1.00 0.00 C ATOM 109 CD GLU A 7 -1.375 -9.322 1.665 1.00 0.00 C ATOM 110 OE1 GLU A 7 -0.146 -9.550 1.741 1.00 0.00 O ATOM 111 OE2 GLU A 7 -1.976 -8.629 2.512 1.00 0.00 O ATOM 0 H GLU A 7 -1.881 -6.860 -2.520 1.00 0.00 H new ATOM 0 HA GLU A 7 -3.169 -7.366 0.135 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.408 -9.306 -1.620 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.828 -8.900 -0.980 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -3.212 -9.825 0.673 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -1.849 -10.821 0.202 1.00 0.00 H new ATOM 118 N LYS A 8 -1.288 -6.171 1.316 1.00 0.00 N ATOM 119 CA LYS A 8 -0.376 -5.159 1.889 1.00 0.00 C ATOM 120 C LYS A 8 1.069 -5.660 2.016 1.00 0.00 C ATOM 121 O LYS A 8 1.321 -6.828 2.340 1.00 0.00 O ATOM 122 CB LYS A 8 -0.907 -4.533 3.201 1.00 0.00 C ATOM 123 CG LYS A 8 -0.550 -5.216 4.537 1.00 0.00 C ATOM 124 CD LYS A 8 -1.441 -6.414 4.897 1.00 0.00 C ATOM 125 CE LYS A 8 -0.630 -7.624 5.379 1.00 0.00 C ATOM 126 NZ LYS A 8 0.037 -8.311 4.253 1.00 0.00 N ATOM 0 H LYS A 8 -1.938 -6.580 1.987 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.351 -4.347 1.162 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.548 -3.505 3.247 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.994 -4.488 3.131 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.487 -5.550 4.494 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.614 -4.478 5.337 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.145 -6.119 5.675 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.031 -6.699 4.026 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.118 -7.298 6.102 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.289 -8.323 5.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.779 -8.941 4.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.662 -8.871 3.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.465 -7.605 3.620 1.00 0.00 H new ATOM 140 N ARG A 9 2.039 -4.771 1.791 1.00 0.00 N ATOM 141 CA ARG A 9 3.451 -5.093 1.688 1.00 0.00 C ATOM 142 C ARG A 9 4.331 -3.926 2.155 1.00 0.00 C ATOM 143 O ARG A 9 3.830 -2.827 2.380 1.00 0.00 O ATOM 144 CB ARG A 9 3.636 -5.386 0.196 1.00 0.00 C ATOM 145 CG ARG A 9 4.713 -6.405 -0.111 1.00 0.00 C ATOM 146 CD ARG A 9 4.577 -7.759 0.595 1.00 0.00 C ATOM 147 NE ARG A 9 3.218 -8.342 0.510 1.00 0.00 N ATOM 148 CZ ARG A 9 2.794 -9.252 -0.359 1.00 0.00 C ATOM 149 NH1 ARG A 9 3.546 -9.648 -1.362 1.00 0.00 N ATOM 150 NH2 ARG A 9 1.608 -9.793 -0.241 1.00 0.00 N ATOM 0 H ARG A 9 1.849 -3.776 1.673 1.00 0.00 H new ATOM 0 HA ARG A 9 3.745 -5.930 2.321 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.690 -5.741 -0.212 1.00 0.00 H new ATOM 0 HB3 ARG A 9 3.876 -4.455 -0.318 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.726 -6.578 -1.187 1.00 0.00 H new ATOM 0 HG3 ARG A 9 5.679 -5.975 0.154 1.00 0.00 H new ATOM 0 HD2 ARG A 9 5.291 -8.459 0.160 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.847 -7.640 1.644 1.00 0.00 H new ATOM 0 HE ARG A 9 2.536 -8.009 1.191 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.479 -9.255 -1.486 1.00 0.00 H new ATOM 0 HH12 ARG A 9 3.197 -10.349 -2.016 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.996 -9.517 0.526 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.296 -10.491 -0.916 1.00 0.00 H new ATOM 164 N MET A 10 5.644 -4.148 2.259 1.00 0.00 N ATOM 165 CA MET A 10 6.615 -3.128 2.663 1.00 0.00 C ATOM 166 C MET A 10 8.002 -3.468 2.104 1.00 0.00 C ATOM 167 O MET A 10 8.437 -4.616 2.187 1.00 0.00 O ATOM 168 CB MET A 10 6.664 -3.058 4.198 1.00 0.00 C ATOM 169 CG MET A 10 7.473 -1.859 4.704 1.00 0.00 C ATOM 170 SD MET A 10 7.778 -1.857 6.489 1.00 0.00 S ATOM 171 CE MET A 10 9.101 -3.095 6.578 1.00 0.00 C ATOM 0 H MET A 10 6.068 -5.054 2.062 1.00 0.00 H new ATOM 0 HA MET A 10 6.311 -2.160 2.265 1.00 0.00 H new ATOM 0 HB2 MET A 10 5.648 -2.998 4.589 1.00 0.00 H new ATOM 0 HB3 MET A 10 7.101 -3.978 4.587 1.00 0.00 H new ATOM 0 HG2 MET A 10 8.431 -1.838 4.185 1.00 0.00 H new ATOM 0 HG3 MET A 10 6.946 -0.943 4.437 1.00 0.00 H new ATOM 0 HE1 MET A 10 8.885 -3.802 7.379 1.00 0.00 H new ATOM 0 HE2 MET A 10 9.164 -3.629 5.630 1.00 0.00 H new ATOM 0 HE3 MET A 10 10.051 -2.599 6.779 1.00 0.00 H new ATOM 181 N PHE A 11 8.687 -2.478 1.519 1.00 0.00 N ATOM 182 CA PHE A 11 10.054 -2.641 1.018 1.00 0.00 C ATOM 183 C PHE A 11 11.069 -2.737 2.168 1.00 0.00 C ATOM 184 O PHE A 11 10.819 -2.252 3.270 1.00 0.00 O ATOM 185 CB PHE A 11 10.394 -1.487 0.070 1.00 0.00 C ATOM 186 CG PHE A 11 9.713 -1.595 -1.281 1.00 0.00 C ATOM 187 CD1 PHE A 11 10.111 -2.605 -2.181 1.00 0.00 C ATOM 188 CD2 PHE A 11 8.709 -0.681 -1.661 1.00 0.00 C ATOM 189 CE1 PHE A 11 9.510 -2.708 -3.447 1.00 0.00 C ATOM 190 CE2 PHE A 11 8.112 -0.788 -2.930 1.00 0.00 C ATOM 191 CZ PHE A 11 8.508 -1.798 -3.822 1.00 0.00 C ATOM 0 H PHE A 11 8.307 -1.541 1.380 1.00 0.00 H new ATOM 0 HA PHE A 11 10.113 -3.579 0.467 1.00 0.00 H new ATOM 0 HB2 PHE A 11 10.107 -0.546 0.539 1.00 0.00 H new ATOM 0 HB3 PHE A 11 11.473 -1.454 -0.077 1.00 0.00 H new ATOM 0 HD1 PHE A 11 10.883 -3.304 -1.895 1.00 0.00 H new ATOM 0 HD2 PHE A 11 8.400 0.098 -0.980 1.00 0.00 H new ATOM 0 HE1 PHE A 11 9.818 -3.485 -4.130 1.00 0.00 H new ATOM 0 HE2 PHE A 11 7.343 -0.088 -3.221 1.00 0.00 H new ATOM 0 HZ PHE A 11 8.043 -1.875 -4.794 1.00 0.00 H new ATOM 201 N ALA A 12 12.259 -3.290 1.893 1.00 0.00 N ATOM 202 CA ALA A 12 13.327 -3.462 2.887 1.00 0.00 C ATOM 203 C ALA A 12 13.862 -2.142 3.485 1.00 0.00 C ATOM 204 O ALA A 12 14.467 -2.155 4.552 1.00 0.00 O ATOM 205 CB ALA A 12 14.460 -4.267 2.240 1.00 0.00 C ATOM 0 H ALA A 12 12.509 -3.633 0.966 1.00 0.00 H new ATOM 0 HA ALA A 12 12.899 -3.995 3.736 1.00 0.00 H new ATOM 0 HB1 ALA A 12 15.265 -4.407 2.961 1.00 0.00 H new ATOM 0 HB2 ALA A 12 14.082 -5.240 1.925 1.00 0.00 H new ATOM 0 HB3 ALA A 12 14.840 -3.728 1.372 1.00 0.00 H new ATOM 211 N ASN A 13 13.607 -1.005 2.827 1.00 0.00 N ATOM 212 CA ASN A 13 13.871 0.342 3.345 1.00 0.00 C ATOM 213 C ASN A 13 12.734 0.897 4.238 1.00 0.00 C ATOM 214 O ASN A 13 12.840 2.025 4.713 1.00 0.00 O ATOM 215 CB ASN A 13 14.176 1.269 2.149 1.00 0.00 C ATOM 216 CG ASN A 13 13.037 1.358 1.139 1.00 0.00 C ATOM 217 OD1 ASN A 13 11.868 1.206 1.500 1.00 0.00 O ATOM 218 ND2 ASN A 13 13.364 1.566 -0.134 1.00 0.00 N ATOM 0 H ASN A 13 13.199 -0.997 1.892 1.00 0.00 H new ATOM 0 HA ASN A 13 14.734 0.293 4.009 1.00 0.00 H new ATOM 0 HB2 ASN A 13 14.398 2.269 2.522 1.00 0.00 H new ATOM 0 HB3 ASN A 13 15.072 0.911 1.642 1.00 0.00 H new ATOM 0 HD22 ASN A 13 14.342 1.688 -0.396 1.00 0.00 H new ATOM 224 N GLY A 14 11.648 0.135 4.448 1.00 0.00 N ATOM 225 CA GLY A 14 10.485 0.529 5.246 1.00 0.00 C ATOM 226 C GLY A 14 9.302 1.085 4.442 1.00 0.00 C ATOM 227 O GLY A 14 8.385 1.638 5.045 1.00 0.00 O ATOM 0 H GLY A 14 11.557 -0.801 4.053 1.00 0.00 H new ATOM 0 HA2 GLY A 14 10.144 -0.336 5.814 1.00 0.00 H new ATOM 0 HA3 GLY A 14 10.798 1.282 5.969 1.00 0.00 H new ATOM 231 N THR A 15 9.283 0.967 3.103 1.00 0.00 N ATOM 232 CA THR A 15 8.280 1.682 2.295 1.00 0.00 C ATOM 233 C THR A 15 7.084 0.785 2.012 1.00 0.00 C ATOM 234 O THR A 15 7.171 -0.100 1.168 1.00 0.00 O ATOM 235 CB THR A 15 8.902 2.208 0.994 1.00 0.00 C ATOM 236 OG1 THR A 15 10.028 2.980 1.312 1.00 0.00 O ATOM 237 CG2 THR A 15 7.972 3.086 0.160 1.00 0.00 C ATOM 0 H THR A 15 9.936 0.396 2.566 1.00 0.00 H new ATOM 0 HA THR A 15 7.928 2.542 2.865 1.00 0.00 H new ATOM 0 HB THR A 15 9.140 1.326 0.399 1.00 0.00 H new ATOM 0 HG1 THR A 15 10.833 2.424 1.255 1.00 0.00 H new ATOM 0 HG21 THR A 15 8.492 3.414 -0.740 1.00 0.00 H new ATOM 0 HG22 THR A 15 7.086 2.515 -0.119 1.00 0.00 H new ATOM 0 HG23 THR A 15 7.673 3.957 0.744 1.00 0.00 H new ATOM 245 N VAL A 16 6.003 0.953 2.780 1.00 0.00 N ATOM 246 CA VAL A 16 4.675 0.357 2.547 1.00 0.00 C ATOM 247 C VAL A 16 4.178 0.469 1.097 1.00 0.00 C ATOM 248 O VAL A 16 4.262 1.539 0.495 1.00 0.00 O ATOM 249 CB VAL A 16 3.639 0.872 3.571 1.00 0.00 C ATOM 250 CG1 VAL A 16 2.179 0.545 3.214 1.00 0.00 C ATOM 251 CG2 VAL A 16 3.922 0.216 4.931 1.00 0.00 C ATOM 0 H VAL A 16 6.026 1.533 3.619 1.00 0.00 H new ATOM 0 HA VAL A 16 4.798 -0.714 2.709 1.00 0.00 H new ATOM 0 HB VAL A 16 3.744 1.957 3.582 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.518 0.942 3.985 1.00 0.00 H new ATOM 0 HG12 VAL A 16 1.929 0.997 2.254 1.00 0.00 H new ATOM 0 HG13 VAL A 16 2.053 -0.536 3.150 1.00 0.00 H new ATOM 0 HG21 VAL A 16 3.197 0.571 5.664 1.00 0.00 H new ATOM 0 HG22 VAL A 16 3.842 -0.867 4.836 1.00 0.00 H new ATOM 0 HG23 VAL A 16 4.928 0.478 5.259 1.00 0.00 H new ATOM 261 N TYR A 17 3.604 -0.614 0.561 1.00 0.00 N ATOM 262 CA TYR A 17 2.872 -0.627 -0.712 1.00 0.00 C ATOM 263 C TYR A 17 1.804 -1.733 -0.707 1.00 0.00 C ATOM 264 O TYR A 17 1.717 -2.518 0.234 1.00 0.00 O ATOM 265 CB TYR A 17 3.852 -0.822 -1.887 1.00 0.00 C ATOM 266 CG TYR A 17 4.658 -2.112 -1.890 1.00 0.00 C ATOM 267 CD1 TYR A 17 5.810 -2.171 -1.095 1.00 0.00 C ATOM 268 CD2 TYR A 17 4.321 -3.215 -2.704 1.00 0.00 C ATOM 269 CE1 TYR A 17 6.666 -3.278 -1.150 1.00 0.00 C ATOM 270 CE2 TYR A 17 5.178 -4.337 -2.763 1.00 0.00 C ATOM 271 CZ TYR A 17 6.376 -4.350 -2.015 1.00 0.00 C ATOM 272 OH TYR A 17 7.228 -5.408 -2.088 1.00 0.00 O ATOM 0 H TYR A 17 3.636 -1.529 1.011 1.00 0.00 H new ATOM 0 HA TYR A 17 2.369 0.332 -0.836 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.285 -0.772 -2.816 1.00 0.00 H new ATOM 0 HB3 TYR A 17 4.549 0.016 -1.893 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.041 -1.352 -0.431 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.408 -3.201 -3.281 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.549 -3.309 -0.529 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.917 -5.184 -3.380 1.00 0.00 H new ATOM 0 HH TYR A 17 6.882 -6.063 -2.730 1.00 0.00 H new ATOM 282 N TYR A 18 1.049 -1.858 -1.798 1.00 0.00 N ATOM 283 CA TYR A 18 0.135 -2.966 -2.067 1.00 0.00 C ATOM 284 C TYR A 18 0.584 -3.751 -3.297 1.00 0.00 C ATOM 285 O TYR A 18 1.025 -3.195 -4.303 1.00 0.00 O ATOM 286 CB TYR A 18 -1.313 -2.469 -2.179 1.00 0.00 C ATOM 287 CG TYR A 18 -1.862 -2.135 -0.811 1.00 0.00 C ATOM 288 CD1 TYR A 18 -1.327 -1.038 -0.123 1.00 0.00 C ATOM 289 CD2 TYR A 18 -2.774 -2.991 -0.164 1.00 0.00 C ATOM 290 CE1 TYR A 18 -1.585 -0.863 1.235 1.00 0.00 C ATOM 291 CE2 TYR A 18 -3.141 -2.752 1.172 1.00 0.00 C ATOM 292 CZ TYR A 18 -2.504 -1.711 1.894 1.00 0.00 C ATOM 293 OH TYR A 18 -2.796 -1.504 3.205 1.00 0.00 O ATOM 0 H TYR A 18 1.058 -1.164 -2.546 1.00 0.00 H new ATOM 0 HA TYR A 18 0.164 -3.656 -1.223 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.353 -1.588 -2.819 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.931 -3.233 -2.649 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -0.711 -0.324 -0.649 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -3.192 -3.833 -0.695 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -1.083 -0.080 1.784 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.902 -3.356 1.644 1.00 0.00 H new ATOM 0 HH TYR A 18 -3.446 -2.173 3.505 1.00 0.00 H new ATOM 303 N PHE A 19 0.465 -5.071 -3.183 1.00 0.00 N ATOM 304 CA PHE A 19 0.993 -6.071 -4.093 1.00 0.00 C ATOM 305 C PHE A 19 -0.143 -6.956 -4.595 1.00 0.00 C ATOM 306 O PHE A 19 -0.774 -7.670 -3.818 1.00 0.00 O ATOM 307 CB PHE A 19 2.044 -6.884 -3.334 1.00 0.00 C ATOM 308 CG PHE A 19 2.679 -7.998 -4.138 1.00 0.00 C ATOM 309 CD1 PHE A 19 3.845 -7.737 -4.878 1.00 0.00 C ATOM 310 CD2 PHE A 19 2.127 -9.298 -4.130 1.00 0.00 C ATOM 311 CE1 PHE A 19 4.491 -8.775 -5.562 1.00 0.00 C ATOM 312 CE2 PHE A 19 2.779 -10.340 -4.813 1.00 0.00 C ATOM 313 CZ PHE A 19 3.969 -10.081 -5.516 1.00 0.00 C ATOM 0 H PHE A 19 -0.036 -5.493 -2.401 1.00 0.00 H new ATOM 0 HA PHE A 19 1.456 -5.607 -4.964 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.828 -6.209 -2.990 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.581 -7.313 -2.446 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.244 -6.734 -4.919 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.206 -9.491 -3.600 1.00 0.00 H new ATOM 0 HE1 PHE A 19 5.390 -8.573 -6.125 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.366 -11.338 -4.798 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.483 -10.885 -6.021 1.00 0.00 H new ATOM 323 N ASN A 20 -0.422 -6.895 -5.894 1.00 0.00 N ATOM 324 CA ASN A 20 -1.380 -7.757 -6.554 1.00 0.00 C ATOM 325 C ASN A 20 -0.873 -9.205 -6.604 1.00 0.00 C ATOM 326 O ASN A 20 -0.063 -9.555 -7.463 1.00 0.00 O ATOM 327 CB ASN A 20 -1.663 -7.214 -7.951 1.00 0.00 C ATOM 328 CG ASN A 20 -2.802 -7.998 -8.562 1.00 0.00 C ATOM 329 OD1 ASN A 20 -2.572 -8.996 -9.230 1.00 0.00 O ATOM 330 ND2 ASN A 20 -4.036 -7.615 -8.305 1.00 0.00 N ATOM 0 H ASN A 20 0.024 -6.229 -6.525 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.310 -7.766 -5.986 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.920 -6.156 -7.899 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.773 -7.296 -8.574 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -4.823 -8.154 -8.666 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.204 -6.779 -7.745 1.00 0.00 H new ATOM 337 N HIS A 21 -1.364 -10.069 -5.714 1.00 0.00 N ATOM 338 CA HIS A 21 -0.907 -11.460 -5.647 1.00 0.00 C ATOM 339 C HIS A 21 -1.372 -12.337 -6.826 1.00 0.00 C ATOM 340 O HIS A 21 -1.039 -13.518 -6.858 1.00 0.00 O ATOM 341 CB HIS A 21 -1.262 -12.055 -4.277 1.00 0.00 C ATOM 342 CG HIS A 21 -2.734 -12.278 -4.029 1.00 0.00 C ATOM 343 ND1 HIS A 21 -3.488 -11.604 -3.071 1.00 0.00 N ATOM 344 CD2 HIS A 21 -3.529 -13.193 -4.660 1.00 0.00 C ATOM 345 CE1 HIS A 21 -4.724 -12.112 -3.153 1.00 0.00 C ATOM 346 NE2 HIS A 21 -4.782 -13.066 -4.102 1.00 0.00 N ATOM 0 H HIS A 21 -2.080 -9.830 -5.028 1.00 0.00 H new ATOM 0 HA HIS A 21 0.178 -11.450 -5.752 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -0.744 -13.008 -4.169 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -0.877 -11.393 -3.502 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -3.234 -13.879 -5.440 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -5.559 -11.800 -2.543 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -5.610 -13.602 -4.362 1.00 0.00 H new ATOM 354 N ILE A 22 -2.122 -11.783 -7.793 1.00 0.00 N ATOM 355 CA ILE A 22 -2.564 -12.487 -9.007 1.00 0.00 C ATOM 356 C ILE A 22 -1.577 -12.235 -10.171 1.00 0.00 C ATOM 357 O ILE A 22 -1.519 -13.019 -11.115 1.00 0.00 O ATOM 358 CB ILE A 22 -4.026 -12.079 -9.353 1.00 0.00 C ATOM 359 CG1 ILE A 22 -4.958 -12.218 -8.119 1.00 0.00 C ATOM 360 CG2 ILE A 22 -4.573 -12.916 -10.526 1.00 0.00 C ATOM 361 CD1 ILE A 22 -6.408 -11.764 -8.342 1.00 0.00 C ATOM 0 H ILE A 22 -2.444 -10.816 -7.752 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.563 -13.562 -8.829 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.007 -11.031 -9.653 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.965 -13.262 -7.804 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.535 -11.640 -7.297 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.596 -12.610 -10.746 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.950 -12.759 -11.407 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -4.561 -13.972 -10.256 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.978 -11.901 -7.423 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.420 -10.711 -8.623 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.857 -12.358 -9.138 1.00 0.00 H new ATOM 373 N THR A 23 -0.766 -11.167 -10.094 1.00 0.00 N ATOM 374 CA THR A 23 0.106 -10.697 -11.190 1.00 0.00 C ATOM 375 C THR A 23 1.531 -10.329 -10.767 1.00 0.00 C ATOM 376 O THR A 23 2.417 -10.316 -11.621 1.00 0.00 O ATOM 377 CB THR A 23 -0.490 -9.449 -11.860 1.00 0.00 C ATOM 378 OG1 THR A 23 -0.635 -8.432 -10.894 1.00 0.00 O ATOM 379 CG2 THR A 23 -1.849 -9.694 -12.518 1.00 0.00 C ATOM 0 H THR A 23 -0.695 -10.593 -9.254 1.00 0.00 H new ATOM 0 HA THR A 23 0.161 -11.550 -11.866 1.00 0.00 H new ATOM 0 HB THR A 23 0.202 -9.161 -12.652 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.510 -8.515 -10.461 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.207 -8.769 -12.970 1.00 0.00 H new ATOM 0 HG22 THR A 23 -1.748 -10.458 -13.288 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.562 -10.030 -11.765 1.00 0.00 H new ATOM 387 N ASN A 24 1.759 -10.053 -9.475 1.00 0.00 N ATOM 388 CA ASN A 24 2.961 -9.485 -8.851 1.00 0.00 C ATOM 389 C ASN A 24 3.063 -7.951 -8.994 1.00 0.00 C ATOM 390 O ASN A 24 4.065 -7.378 -8.566 1.00 0.00 O ATOM 391 CB ASN A 24 4.267 -10.193 -9.278 1.00 0.00 C ATOM 392 CG ASN A 24 4.217 -11.711 -9.196 1.00 0.00 C ATOM 393 OD1 ASN A 24 4.517 -12.312 -8.177 1.00 0.00 O ATOM 394 ND2 ASN A 24 3.853 -12.362 -10.281 1.00 0.00 N ATOM 0 H ASN A 24 1.039 -10.239 -8.776 1.00 0.00 H new ATOM 0 HA ASN A 24 2.837 -9.684 -7.787 1.00 0.00 H new ATOM 0 HB2 ASN A 24 4.504 -9.905 -10.302 1.00 0.00 H new ATOM 0 HB3 ASN A 24 5.082 -9.834 -8.649 1.00 0.00 H new ATOM 0 HD21 ASN A 24 3.819 -13.381 -10.277 1.00 0.00 H new ATOM 0 HD22 ASN A 24 3.605 -11.847 -11.126 1.00 0.00 H new ATOM 401 N ALA A 25 2.063 -7.266 -9.578 1.00 0.00 N ATOM 402 CA ALA A 25 2.106 -5.807 -9.719 1.00 0.00 C ATOM 403 C ALA A 25 2.122 -5.108 -8.346 1.00 0.00 C ATOM 404 O ALA A 25 1.365 -5.483 -7.454 1.00 0.00 O ATOM 405 CB ALA A 25 0.912 -5.355 -10.568 1.00 0.00 C ATOM 0 H ALA A 25 1.221 -7.700 -9.957 1.00 0.00 H new ATOM 0 HA ALA A 25 3.030 -5.521 -10.221 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.934 -4.271 -10.679 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.967 -5.822 -11.551 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -0.016 -5.650 -10.078 1.00 0.00 H new ATOM 411 N SER A 26 2.959 -4.079 -8.167 1.00 0.00 N ATOM 412 CA SER A 26 3.172 -3.401 -6.879 1.00 0.00 C ATOM 413 C SER A 26 2.952 -1.892 -6.993 1.00 0.00 C ATOM 414 O SER A 26 3.643 -1.248 -7.785 1.00 0.00 O ATOM 415 CB SER A 26 4.593 -3.679 -6.376 1.00 0.00 C ATOM 416 OG SER A 26 5.535 -3.138 -7.282 1.00 0.00 O ATOM 0 H SER A 26 3.517 -3.686 -8.925 1.00 0.00 H new ATOM 0 HA SER A 26 2.444 -3.794 -6.170 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.731 -3.240 -5.388 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.749 -4.753 -6.273 1.00 0.00 H new ATOM 0 HG SER A 26 5.176 -2.316 -7.675 1.00 0.00 H new ATOM 422 N GLN A 27 2.038 -1.330 -6.194 1.00 0.00 N ATOM 423 CA GLN A 27 1.697 0.097 -6.214 1.00 0.00 C ATOM 424 C GLN A 27 1.604 0.688 -4.806 1.00 0.00 C ATOM 425 O GLN A 27 1.143 0.041 -3.866 1.00 0.00 O ATOM 426 CB GLN A 27 0.350 0.316 -6.925 1.00 0.00 C ATOM 427 CG GLN A 27 0.386 0.021 -8.430 1.00 0.00 C ATOM 428 CD GLN A 27 -0.914 0.462 -9.098 1.00 0.00 C ATOM 429 OE1 GLN A 27 -0.969 1.464 -9.791 1.00 0.00 O ATOM 430 NE2 GLN A 27 -2.009 -0.247 -8.897 1.00 0.00 N ATOM 0 H GLN A 27 1.506 -1.862 -5.505 1.00 0.00 H new ATOM 0 HA GLN A 27 2.499 0.603 -6.752 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.403 -0.319 -6.458 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.035 1.348 -6.775 1.00 0.00 H new ATOM 0 HG2 GLN A 27 1.229 0.539 -8.887 1.00 0.00 H new ATOM 0 HG3 GLN A 27 0.541 -1.046 -8.593 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -1.974 -1.087 -8.319 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -2.890 0.045 -9.320 1.00 0.00 H new ATOM 439 N PHE A 28 1.950 1.974 -4.688 1.00 0.00 N ATOM 440 CA PHE A 28 1.815 2.766 -3.460 1.00 0.00 C ATOM 441 C PHE A 28 0.370 3.205 -3.153 1.00 0.00 C ATOM 442 O PHE A 28 0.148 3.954 -2.204 1.00 0.00 O ATOM 443 CB PHE A 28 2.786 3.953 -3.534 1.00 0.00 C ATOM 444 CG PHE A 28 4.218 3.520 -3.767 1.00 0.00 C ATOM 445 CD1 PHE A 28 4.886 2.789 -2.768 1.00 0.00 C ATOM 446 CD2 PHE A 28 4.861 3.786 -4.991 1.00 0.00 C ATOM 447 CE1 PHE A 28 6.195 2.334 -2.987 1.00 0.00 C ATOM 448 CE2 PHE A 28 6.169 3.321 -5.212 1.00 0.00 C ATOM 449 CZ PHE A 28 6.835 2.592 -4.211 1.00 0.00 C ATOM 0 H PHE A 28 2.342 2.507 -5.464 1.00 0.00 H new ATOM 0 HA PHE A 28 2.077 2.128 -2.616 1.00 0.00 H new ATOM 0 HB2 PHE A 28 2.477 4.621 -4.338 1.00 0.00 H new ATOM 0 HB3 PHE A 28 2.729 4.523 -2.607 1.00 0.00 H new ATOM 0 HD1 PHE A 28 4.391 2.578 -1.832 1.00 0.00 H new ATOM 0 HD2 PHE A 28 4.350 4.347 -5.759 1.00 0.00 H new ATOM 0 HE1 PHE A 28 6.711 1.785 -2.214 1.00 0.00 H new ATOM 0 HE2 PHE A 28 6.663 3.524 -6.151 1.00 0.00 H new ATOM 0 HZ PHE A 28 7.838 2.230 -4.383 1.00 0.00 H new ATOM 459 N GLU A 29 -0.606 2.747 -3.947 1.00 0.00 N ATOM 460 CA GLU A 29 -2.040 2.885 -3.677 1.00 0.00 C ATOM 461 C GLU A 29 -2.352 2.304 -2.292 1.00 0.00 C ATOM 462 O GLU A 29 -2.268 1.093 -2.089 1.00 0.00 O ATOM 463 CB GLU A 29 -2.847 2.206 -4.807 1.00 0.00 C ATOM 464 CG GLU A 29 -4.296 1.774 -4.491 1.00 0.00 C ATOM 465 CD GLU A 29 -5.230 2.861 -3.938 1.00 0.00 C ATOM 466 OE1 GLU A 29 -4.776 3.970 -3.564 1.00 0.00 O ATOM 467 OE2 GLU A 29 -6.451 2.595 -3.840 1.00 0.00 O ATOM 0 H GLU A 29 -0.413 2.256 -4.820 1.00 0.00 H new ATOM 0 HA GLU A 29 -2.331 3.935 -3.663 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -2.878 2.890 -5.655 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -2.296 1.323 -5.129 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -4.740 1.375 -5.403 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -4.259 0.957 -3.770 1.00 0.00 H new ATOM 474 N ARG A 30 -2.683 3.179 -1.335 1.00 0.00 N ATOM 475 CA ARG A 30 -2.917 2.820 0.062 1.00 0.00 C ATOM 476 C ARG A 30 -4.408 2.980 0.394 1.00 0.00 C ATOM 477 O ARG A 30 -4.907 4.107 0.415 1.00 0.00 O ATOM 478 CB ARG A 30 -2.015 3.642 0.992 1.00 0.00 C ATOM 479 CG ARG A 30 -2.090 3.128 2.447 1.00 0.00 C ATOM 480 CD ARG A 30 -2.407 4.221 3.474 1.00 0.00 C ATOM 481 NE ARG A 30 -3.772 4.772 3.315 1.00 0.00 N ATOM 482 CZ ARG A 30 -4.111 6.024 3.022 1.00 0.00 C ATOM 483 NH1 ARG A 30 -3.221 6.914 2.646 1.00 0.00 N ATOM 484 NH2 ARG A 30 -5.356 6.428 3.115 1.00 0.00 N ATOM 0 H ARG A 30 -2.797 4.176 -1.518 1.00 0.00 H new ATOM 0 HA ARG A 30 -2.654 1.774 0.220 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -0.985 3.593 0.640 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -2.314 4.690 0.959 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -2.853 2.352 2.509 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -1.139 2.663 2.707 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -2.299 3.813 4.479 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -1.680 5.027 3.377 1.00 0.00 H new ATOM 0 HE ARG A 30 -4.541 4.115 3.445 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -2.238 6.652 2.572 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -3.513 7.867 2.428 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -6.082 5.778 3.416 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -5.598 7.392 2.886 1.00 0.00 H new ATOM 498 N PRO A 31 -5.135 1.880 0.654 1.00 0.00 N ATOM 499 CA PRO A 31 -6.548 1.906 0.995 1.00 0.00 C ATOM 500 C PRO A 31 -6.813 2.443 2.407 1.00 0.00 C ATOM 501 O PRO A 31 -5.917 2.829 3.168 1.00 0.00 O ATOM 502 CB PRO A 31 -7.002 0.452 0.843 1.00 0.00 C ATOM 503 CG PRO A 31 -5.765 -0.339 1.253 1.00 0.00 C ATOM 504 CD PRO A 31 -4.640 0.514 0.686 1.00 0.00 C ATOM 0 HA PRO A 31 -7.102 2.587 0.348 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -7.855 0.227 1.483 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -7.303 0.228 -0.180 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -5.690 -0.446 2.335 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -5.766 -1.345 0.832 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -3.746 0.439 1.306 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -4.364 0.178 -0.313 1.00 0.00 H new ATOM 512 N SER A 32 -8.098 2.505 2.753 1.00 0.00 N ATOM 513 CA SER A 32 -8.620 2.778 4.101 1.00 0.00 C ATOM 514 C SER A 32 -10.033 2.182 4.234 1.00 0.00 C ATOM 515 O SER A 32 -10.899 2.758 4.887 1.00 0.00 O ATOM 516 CB SER A 32 -8.579 4.286 4.394 1.00 0.00 C ATOM 517 OG SER A 32 -7.230 4.714 4.308 1.00 0.00 O ATOM 0 H SER A 32 -8.843 2.360 2.072 1.00 0.00 H new ATOM 0 HA SER A 32 -7.991 2.299 4.851 1.00 0.00 H new ATOM 0 HB2 SER A 32 -9.197 4.830 3.680 1.00 0.00 H new ATOM 0 HB3 SER A 32 -8.981 4.492 5.386 1.00 0.00 H new ATOM 0 HG SER A 32 -6.642 3.932 4.249 1.00 0.00 H new ATOM 523 N GLY A 33 -10.255 1.055 3.540 1.00 0.00 N ATOM 524 CA GLY A 33 -11.532 0.385 3.307 1.00 0.00 C ATOM 525 C GLY A 33 -11.742 0.161 1.814 1.00 0.00 C ATOM 526 O GLY A 33 -10.749 -0.041 1.074 1.00 0.00 O ATOM 527 OXT GLY A 33 -12.896 0.275 1.360 1.00 0.00 O ATOM 0 H GLY A 33 -9.485 0.555 3.096 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -11.551 -0.570 3.832 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -12.346 0.987 3.710 1.00 0.00 H new TER 531 GLY A 33 HETATM 532 C1 NAG A 101 12.374 1.456 -1.192 1.00 0.00 C HETATM 533 C2 NAG A 101 11.998 2.799 -1.841 1.00 0.00 C HETATM 534 C3 NAG A 101 10.840 2.458 -2.779 1.00 0.00 C HETATM 535 C4 NAG A 101 11.370 1.552 -3.892 1.00 0.00 C HETATM 536 C5 NAG A 101 11.958 0.255 -3.301 1.00 0.00 C HETATM 537 C6 NAG A 101 12.641 -0.658 -4.317 1.00 0.00 C HETATM 538 C7 NAG A 101 12.447 4.741 -0.423 1.00 0.00 C HETATM 539 C8 NAG A 101 11.863 5.716 0.605 1.00 0.00 C HETATM 540 N2 NAG A 101 11.614 3.792 -0.842 1.00 0.00 N HETATM 541 O3 NAG A 101 10.290 3.639 -3.394 1.00 0.00 O HETATM 542 O4 NAG A 101 10.255 1.240 -4.752 1.00 0.00 O HETATM 543 O5 NAG A 101 12.932 0.577 -2.225 1.00 0.00 O HETATM 544 O6 NAG A 101 13.773 0.031 -4.860 1.00 0.00 O HETATM 545 O7 NAG A 101 13.606 4.828 -0.819 1.00 0.00 O HETATM 0 HO6 NAG A 101 14.121 0.662 -4.196 1.00 0.00 H new HETATM 0 HO4 NAG A 101 9.623 0.664 -4.273 1.00 0.00 H new HETATM 0 HO3 NAG A 101 9.837 3.393 -4.228 1.00 0.00 H new HETATM 0 HN2 NAG A 101 10.673 3.757 -0.451 1.00 0.00 H new HETATM 0 H83 NAG A 101 11.003 6.228 0.173 1.00 0.00 H new HETATM 0 H82 NAG A 101 11.550 5.165 1.492 1.00 0.00 H new HETATM 0 H81 NAG A 101 12.620 6.450 0.882 1.00 0.00 H new HETATM 0 H62 NAG A 101 12.956 -1.586 -3.840 1.00 0.00 H new HETATM 0 H61 NAG A 101 11.945 -0.928 -5.111 1.00 0.00 H new HETATM 0 H5 NAG A 101 11.099 -0.293 -2.914 1.00 0.00 H new HETATM 0 H4 NAG A 101 12.164 2.053 -4.446 1.00 0.00 H new HETATM 0 H3 NAG A 101 10.059 1.971 -2.194 1.00 0.00 H new HETATM 0 H2 NAG A 101 12.836 3.248 -2.373 1.00 0.00 H new