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= 2.06 K(o=2.7,f=-7!) USER MOD Set 1.2: A 23 THR OG1 : rot -48:sc= 0.683 USER MOD Single : A 1 LYS N :NH3+ 165:sc= 1.84 (180deg=1.43) USER MOD Single : A 1 LYS NZ :NH3+ -151:sc= 2.5 (180deg=0.883) USER MOD Single : A 8 LYS NZ :NH3+ 133:sc= 1.23 (180deg=-2.44!) USER MOD Single : A 10 MET CE :methyl 175:sc= 0 (180deg=-0.04) USER MOD Single : A 15 THR OG1 : rot 68:sc= 2.09 USER MOD Single : A 17 TYR OH : rot -70:sc= 0.0125 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 HIS : no HD1:sc= -0.15 X(o=-0.15,f=-0.48) USER MOD Single : A 24 ASN : amide:sc= 0.722 K(o=0.72,f=-0.12) USER MOD Single : A 26 SER OG : rot 25:sc= 0.296 USER MOD Single : A 27 GLN : amide:sc= 1.78 K(o=1.8,f=-0.017) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 101 NAG O3 : rot 20:sc= 1.13 USER MOD Single : A 101 NAG O4 : rot -77:sc= 0.418 USER MOD Single : A 101 NAG O6 : rot 40:sc= 0.147 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -7.930 2.756 -2.430 1.00 0.00 N ATOM 2 CA LYS A 1 -8.695 1.611 -2.965 1.00 0.00 C ATOM 3 C LYS A 1 -7.798 0.529 -3.556 1.00 0.00 C ATOM 4 O LYS A 1 -6.772 0.838 -4.163 1.00 0.00 O ATOM 5 CB LYS A 1 -9.799 2.023 -3.969 1.00 0.00 C ATOM 6 CG LYS A 1 -9.392 2.749 -5.275 1.00 0.00 C ATOM 7 CD LYS A 1 -8.782 4.158 -5.156 1.00 0.00 C ATOM 8 CE LYS A 1 -9.643 5.114 -4.313 1.00 0.00 C ATOM 9 NZ LYS A 1 -8.842 6.171 -3.654 1.00 0.00 N ATOM 0 H1 LYS A 1 -8.571 3.560 -2.276 1.00 0.00 H new ATOM 0 H2 LYS A 1 -7.489 2.487 -1.527 1.00 0.00 H new ATOM 0 H3 LYS A 1 -7.191 3.027 -3.109 1.00 0.00 H new ATOM 0 HA LYS A 1 -9.200 1.185 -2.098 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -10.342 1.121 -4.250 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -10.502 2.667 -3.440 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -8.675 2.117 -5.799 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -10.277 2.820 -5.908 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -7.790 4.082 -4.711 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -8.653 4.578 -6.154 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -10.395 5.578 -4.951 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -10.178 4.542 -3.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -9.308 6.460 -2.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -7.892 5.805 -3.440 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -8.762 6.992 -4.288 1.00 0.00 H new ATOM 25 N LEU A 2 -8.197 -0.733 -3.354 1.00 0.00 N ATOM 26 CA LEU A 2 -7.632 -1.919 -3.997 1.00 0.00 C ATOM 27 C LEU A 2 -8.648 -3.083 -3.951 1.00 0.00 C ATOM 28 O LEU A 2 -9.343 -3.219 -2.942 1.00 0.00 O ATOM 29 CB LEU A 2 -6.259 -2.292 -3.405 1.00 0.00 C ATOM 30 CG LEU A 2 -6.061 -2.334 -1.870 1.00 0.00 C ATOM 31 CD1 LEU A 2 -6.618 -3.590 -1.194 1.00 0.00 C ATOM 32 CD2 LEU A 2 -4.569 -2.309 -1.595 1.00 0.00 C ATOM 0 H LEU A 2 -8.954 -0.962 -2.710 1.00 0.00 H new ATOM 0 HA LEU A 2 -7.444 -1.692 -5.047 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -5.996 -3.276 -3.792 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -5.531 -1.587 -3.806 1.00 0.00 H new ATOM 0 HG LEU A 2 -6.602 -1.479 -1.464 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -6.436 -3.536 -0.121 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -7.690 -3.657 -1.378 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -6.124 -4.472 -1.602 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -4.397 -2.338 -0.519 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -4.099 -3.175 -2.061 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -4.138 -1.396 -2.007 1.00 0.00 H new ATOM 44 N PRO A 3 -8.791 -3.886 -5.025 1.00 0.00 N ATOM 45 CA PRO A 3 -9.656 -5.070 -5.052 1.00 0.00 C ATOM 46 C PRO A 3 -8.993 -6.311 -4.409 1.00 0.00 C ATOM 47 O PRO A 3 -7.792 -6.296 -4.121 1.00 0.00 O ATOM 48 CB PRO A 3 -9.936 -5.292 -6.548 1.00 0.00 C ATOM 49 CG PRO A 3 -8.671 -4.794 -7.236 1.00 0.00 C ATOM 50 CD PRO A 3 -8.237 -3.629 -6.349 1.00 0.00 C ATOM 0 HA PRO A 3 -10.564 -4.919 -4.468 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -10.123 -6.343 -6.768 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.814 -4.737 -6.877 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -7.907 -5.570 -7.287 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -8.867 -4.472 -8.259 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.150 -3.558 -6.307 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.604 -2.682 -6.746 1.00 0.00 H new ATOM 58 N PRO A 4 -9.733 -7.425 -4.226 1.00 0.00 N ATOM 59 CA PRO A 4 -9.155 -8.711 -3.831 1.00 0.00 C ATOM 60 C PRO A 4 -8.121 -9.201 -4.862 1.00 0.00 C ATOM 61 O PRO A 4 -8.289 -9.017 -6.067 1.00 0.00 O ATOM 62 CB PRO A 4 -10.333 -9.677 -3.665 1.00 0.00 C ATOM 63 CG PRO A 4 -11.433 -9.060 -4.525 1.00 0.00 C ATOM 64 CD PRO A 4 -11.176 -7.561 -4.393 1.00 0.00 C ATOM 0 HA PRO A 4 -8.601 -8.632 -2.896 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -10.077 -10.681 -4.002 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -10.639 -9.759 -2.622 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -11.367 -9.390 -5.562 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -12.426 -9.332 -4.166 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -11.521 -7.025 -5.277 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -11.711 -7.145 -3.539 1.00 0.00 H new ATOM 72 N GLY A 5 -7.020 -9.777 -4.366 1.00 0.00 N ATOM 73 CA GLY A 5 -5.826 -10.134 -5.146 1.00 0.00 C ATOM 74 C GLY A 5 -4.610 -9.274 -4.784 1.00 0.00 C ATOM 75 O GLY A 5 -3.477 -9.667 -5.049 1.00 0.00 O ATOM 0 H GLY A 5 -6.931 -10.016 -3.378 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.587 -11.184 -4.978 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -6.043 -10.022 -6.208 1.00 0.00 H new ATOM 79 N TRP A 6 -4.850 -8.095 -4.200 1.00 0.00 N ATOM 80 CA TRP A 6 -3.843 -7.238 -3.588 1.00 0.00 C ATOM 81 C TRP A 6 -3.667 -7.571 -2.099 1.00 0.00 C ATOM 82 O TRP A 6 -4.631 -7.949 -1.433 1.00 0.00 O ATOM 83 CB TRP A 6 -4.269 -5.784 -3.780 1.00 0.00 C ATOM 84 CG TRP A 6 -4.307 -5.301 -5.199 1.00 0.00 C ATOM 85 CD1 TRP A 6 -5.307 -5.518 -6.081 1.00 0.00 C ATOM 86 CD2 TRP A 6 -3.308 -4.524 -5.921 1.00 0.00 C ATOM 87 NE1 TRP A 6 -5.015 -4.904 -7.284 1.00 0.00 N ATOM 88 CE2 TRP A 6 -3.790 -4.276 -7.242 1.00 0.00 C ATOM 89 CE3 TRP A 6 -2.029 -4.032 -5.603 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -3.050 -3.563 -8.195 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -1.270 -3.338 -6.559 1.00 0.00 C ATOM 92 CH2 TRP A 6 -1.776 -3.088 -7.847 1.00 0.00 C ATOM 0 H TRP A 6 -5.789 -7.701 -4.141 1.00 0.00 H new ATOM 0 HA TRP A 6 -2.878 -7.404 -4.066 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.260 -5.654 -3.344 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -3.587 -5.147 -3.217 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -6.202 -6.087 -5.876 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -5.628 -4.915 -8.099 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -1.627 -4.190 -4.613 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -3.453 -3.382 -9.180 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.281 -2.990 -6.301 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -1.188 -2.534 -8.564 1.00 0.00 H new ATOM 103 N GLU A 7 -2.462 -7.357 -1.562 1.00 0.00 N ATOM 104 CA GLU A 7 -2.171 -7.439 -0.127 1.00 0.00 C ATOM 105 C GLU A 7 -1.111 -6.398 0.288 1.00 0.00 C ATOM 106 O GLU A 7 -0.270 -5.996 -0.518 1.00 0.00 O ATOM 107 CB GLU A 7 -1.745 -8.885 0.202 1.00 0.00 C ATOM 108 CG GLU A 7 -1.310 -9.201 1.646 1.00 0.00 C ATOM 109 CD GLU A 7 -2.331 -8.864 2.744 1.00 0.00 C ATOM 110 OE1 GLU A 7 -2.842 -7.716 2.777 1.00 0.00 O ATOM 111 OE2 GLU A 7 -2.518 -9.673 3.681 1.00 0.00 O ATOM 0 H GLU A 7 -1.645 -7.117 -2.124 1.00 0.00 H new ATOM 0 HA GLU A 7 -3.063 -7.198 0.452 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.577 -9.543 -0.047 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.920 -9.149 -0.460 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.075 -10.263 1.710 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.389 -8.657 1.854 1.00 0.00 H new ATOM 118 N LYS A 8 -1.156 -5.962 1.553 1.00 0.00 N ATOM 119 CA LYS A 8 -0.196 -5.049 2.193 1.00 0.00 C ATOM 120 C LYS A 8 1.220 -5.644 2.219 1.00 0.00 C ATOM 121 O LYS A 8 1.412 -6.820 2.528 1.00 0.00 O ATOM 122 CB LYS A 8 -0.700 -4.691 3.605 1.00 0.00 C ATOM 123 CG LYS A 8 -0.656 -5.882 4.581 1.00 0.00 C ATOM 124 CD LYS A 8 -1.633 -5.754 5.763 1.00 0.00 C ATOM 125 CE LYS A 8 -2.019 -7.148 6.283 1.00 0.00 C ATOM 126 NZ LYS A 8 -3.061 -7.775 5.433 1.00 0.00 N ATOM 0 H LYS A 8 -1.898 -6.249 2.191 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.128 -4.134 1.605 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.094 -3.878 4.005 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.723 -4.322 3.537 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.881 -6.797 4.033 1.00 0.00 H new ATOM 0 HG3 LYS A 8 0.357 -5.984 4.969 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.174 -5.173 6.563 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.526 -5.214 5.449 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.136 -7.786 6.308 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.383 -7.068 7.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.790 -8.756 5.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.970 -7.769 5.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.154 -7.240 4.546 1.00 0.00 H new ATOM 140 N ARG A 9 2.223 -4.826 1.895 1.00 0.00 N ATOM 141 CA ARG A 9 3.600 -5.240 1.658 1.00 0.00 C ATOM 142 C ARG A 9 4.581 -4.164 2.142 1.00 0.00 C ATOM 143 O ARG A 9 4.194 -3.047 2.479 1.00 0.00 O ATOM 144 CB ARG A 9 3.656 -5.470 0.141 1.00 0.00 C ATOM 145 CG ARG A 9 4.944 -6.037 -0.443 1.00 0.00 C ATOM 146 CD ARG A 9 5.384 -7.396 0.100 1.00 0.00 C ATOM 147 NE ARG A 9 6.226 -8.110 -0.876 1.00 0.00 N ATOM 148 CZ ARG A 9 7.535 -8.009 -1.094 1.00 0.00 C ATOM 149 NH1 ARG A 9 8.345 -7.217 -0.426 1.00 0.00 N ATOM 150 NH2 ARG A 9 8.076 -8.745 -2.038 1.00 0.00 N ATOM 0 H ARG A 9 2.090 -3.820 1.787 1.00 0.00 H new ATOM 0 HA ARG A 9 3.889 -6.137 2.206 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.842 -6.144 -0.126 1.00 0.00 H new ATOM 0 HB3 ARG A 9 3.456 -4.518 -0.350 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.824 -6.121 -1.523 1.00 0.00 H new ATOM 0 HG3 ARG A 9 5.746 -5.320 -0.266 1.00 0.00 H new ATOM 0 HD2 ARG A 9 5.936 -7.258 1.029 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.507 -7.998 0.337 1.00 0.00 H new ATOM 0 HE ARG A 9 5.735 -8.778 -1.470 1.00 0.00 H new ATOM 0 HH11 ARG A 9 7.979 -6.624 0.319 1.00 0.00 H new ATOM 0 HH12 ARG A 9 9.339 -7.196 -0.653 1.00 0.00 H new ATOM 0 HH21 ARG A 9 7.495 -9.378 -2.587 1.00 0.00 H new ATOM 0 HH22 ARG A 9 9.077 -8.683 -2.222 1.00 0.00 H new ATOM 164 N MET A 10 5.873 -4.483 2.092 1.00 0.00 N ATOM 165 CA MET A 10 6.968 -3.637 2.543 1.00 0.00 C ATOM 166 C MET A 10 8.240 -4.021 1.775 1.00 0.00 C ATOM 167 O MET A 10 8.456 -5.197 1.465 1.00 0.00 O ATOM 168 CB MET A 10 7.163 -3.824 4.059 1.00 0.00 C ATOM 169 CG MET A 10 8.190 -2.851 4.652 1.00 0.00 C ATOM 170 SD MET A 10 8.593 -3.159 6.394 1.00 0.00 S ATOM 171 CE MET A 10 7.143 -2.457 7.218 1.00 0.00 C ATOM 0 H MET A 10 6.195 -5.376 1.720 1.00 0.00 H new ATOM 0 HA MET A 10 6.744 -2.588 2.351 1.00 0.00 H new ATOM 0 HB2 MET A 10 6.206 -3.687 4.563 1.00 0.00 H new ATOM 0 HB3 MET A 10 7.483 -4.847 4.256 1.00 0.00 H new ATOM 0 HG2 MET A 10 9.106 -2.906 4.064 1.00 0.00 H new ATOM 0 HG3 MET A 10 7.809 -1.835 4.554 1.00 0.00 H new ATOM 0 HE1 MET A 10 7.204 -2.651 8.289 1.00 0.00 H new ATOM 0 HE2 MET A 10 7.111 -1.381 7.045 1.00 0.00 H new ATOM 0 HE3 MET A 10 6.239 -2.916 6.817 1.00 0.00 H new ATOM 181 N PHE A 11 9.020 -3.003 1.396 1.00 0.00 N ATOM 182 CA PHE A 11 10.312 -3.112 0.716 1.00 0.00 C ATOM 183 C PHE A 11 11.455 -3.363 1.716 1.00 0.00 C ATOM 184 O PHE A 11 11.342 -3.039 2.897 1.00 0.00 O ATOM 185 CB PHE A 11 10.574 -1.817 -0.064 1.00 0.00 C ATOM 186 CG PHE A 11 9.775 -1.671 -1.346 1.00 0.00 C ATOM 187 CD1 PHE A 11 10.064 -2.506 -2.445 1.00 0.00 C ATOM 188 CD2 PHE A 11 8.795 -0.665 -1.477 1.00 0.00 C ATOM 189 CE1 PHE A 11 9.395 -2.325 -3.669 1.00 0.00 C ATOM 190 CE2 PHE A 11 8.131 -0.485 -2.702 1.00 0.00 C ATOM 191 CZ PHE A 11 8.433 -1.310 -3.797 1.00 0.00 C ATOM 0 H PHE A 11 8.753 -2.033 1.564 1.00 0.00 H new ATOM 0 HA PHE A 11 10.277 -3.962 0.034 1.00 0.00 H new ATOM 0 HB2 PHE A 11 10.353 -0.969 0.584 1.00 0.00 H new ATOM 0 HB3 PHE A 11 11.635 -1.764 -0.306 1.00 0.00 H new ATOM 0 HD1 PHE A 11 10.802 -3.288 -2.346 1.00 0.00 H new ATOM 0 HD2 PHE A 11 8.555 -0.033 -0.635 1.00 0.00 H new ATOM 0 HE1 PHE A 11 9.621 -2.965 -4.509 1.00 0.00 H new ATOM 0 HE2 PHE A 11 7.386 0.290 -2.802 1.00 0.00 H new ATOM 0 HZ PHE A 11 7.925 -1.164 -4.739 1.00 0.00 H new ATOM 201 N ALA A 12 12.604 -3.845 1.225 1.00 0.00 N ATOM 202 CA ALA A 12 13.797 -4.135 2.034 1.00 0.00 C ATOM 203 C ALA A 12 14.430 -2.910 2.735 1.00 0.00 C ATOM 204 O ALA A 12 15.327 -3.073 3.557 1.00 0.00 O ATOM 205 CB ALA A 12 14.819 -4.838 1.132 1.00 0.00 C ATOM 0 H ALA A 12 12.734 -4.049 0.234 1.00 0.00 H new ATOM 0 HA ALA A 12 13.479 -4.774 2.858 1.00 0.00 H new ATOM 0 HB1 ALA A 12 15.716 -5.066 1.707 1.00 0.00 H new ATOM 0 HB2 ALA A 12 14.390 -5.763 0.748 1.00 0.00 H new ATOM 0 HB3 ALA A 12 15.078 -4.185 0.298 1.00 0.00 H new ATOM 211 N ASN A 13 13.956 -1.694 2.438 1.00 0.00 N ATOM 212 CA ASN A 13 14.321 -0.446 3.113 1.00 0.00 C ATOM 213 C ASN A 13 13.278 0.004 4.167 1.00 0.00 C ATOM 214 O ASN A 13 13.448 1.064 4.763 1.00 0.00 O ATOM 215 CB ASN A 13 14.561 0.631 2.031 1.00 0.00 C ATOM 216 CG ASN A 13 13.332 0.910 1.170 1.00 0.00 C ATOM 217 OD1 ASN A 13 12.211 0.606 1.576 1.00 0.00 O ATOM 218 ND2 ASN A 13 13.523 1.436 -0.037 1.00 0.00 N ATOM 0 H ASN A 13 13.279 -1.548 1.689 1.00 0.00 H new ATOM 0 HA ASN A 13 15.234 -0.607 3.686 1.00 0.00 H new ATOM 0 HB2 ASN A 13 14.875 1.557 2.514 1.00 0.00 H new ATOM 0 HB3 ASN A 13 15.381 0.313 1.388 1.00 0.00 H new ATOM 0 HD22 ASN A 13 14.465 1.678 -0.345 1.00 0.00 H new ATOM 224 N GLY A 14 12.192 -0.763 4.374 1.00 0.00 N ATOM 225 CA GLY A 14 11.111 -0.439 5.311 1.00 0.00 C ATOM 226 C GLY A 14 9.911 0.301 4.699 1.00 0.00 C ATOM 227 O GLY A 14 9.080 0.808 5.448 1.00 0.00 O ATOM 0 H GLY A 14 12.042 -1.644 3.882 1.00 0.00 H new ATOM 0 HA2 GLY A 14 10.754 -1.365 5.762 1.00 0.00 H new ATOM 0 HA3 GLY A 14 11.521 0.171 6.116 1.00 0.00 H new ATOM 231 N THR A 15 9.792 0.383 3.366 1.00 0.00 N ATOM 232 CA THR A 15 8.798 1.249 2.705 1.00 0.00 C ATOM 233 C THR A 15 7.550 0.439 2.389 1.00 0.00 C ATOM 234 O THR A 15 7.653 -0.580 1.710 1.00 0.00 O ATOM 235 CB THR A 15 9.379 1.857 1.421 1.00 0.00 C ATOM 236 OG1 THR A 15 10.564 2.535 1.746 1.00 0.00 O ATOM 237 CG2 THR A 15 8.461 2.838 0.692 1.00 0.00 C ATOM 0 H THR A 15 10.376 -0.144 2.717 1.00 0.00 H new ATOM 0 HA THR A 15 8.536 2.066 3.378 1.00 0.00 H new ATOM 0 HB THR A 15 9.534 1.019 0.741 1.00 0.00 H new ATOM 0 HG1 THR A 15 11.246 1.888 2.021 1.00 0.00 H new ATOM 0 HG21 THR A 15 8.963 3.211 -0.201 1.00 0.00 H new ATOM 0 HG22 THR A 15 7.540 2.330 0.405 1.00 0.00 H new ATOM 0 HG23 THR A 15 8.225 3.673 1.351 1.00 0.00 H new ATOM 245 N VAL A 16 6.381 0.884 2.864 1.00 0.00 N ATOM 246 CA VAL A 16 5.129 0.111 2.811 1.00 0.00 C ATOM 247 C VAL A 16 4.311 0.481 1.577 1.00 0.00 C ATOM 248 O VAL A 16 4.220 1.644 1.188 1.00 0.00 O ATOM 249 CB VAL A 16 4.311 0.315 4.108 1.00 0.00 C ATOM 250 CG1 VAL A 16 2.834 -0.105 4.017 1.00 0.00 C ATOM 251 CG2 VAL A 16 4.949 -0.517 5.225 1.00 0.00 C ATOM 0 H VAL A 16 6.274 1.799 3.301 1.00 0.00 H new ATOM 0 HA VAL A 16 5.381 -0.947 2.734 1.00 0.00 H new ATOM 0 HB VAL A 16 4.328 1.388 4.299 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.345 0.076 4.974 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.338 0.476 3.240 1.00 0.00 H new ATOM 0 HG13 VAL A 16 2.772 -1.165 3.772 1.00 0.00 H new ATOM 0 HG21 VAL A 16 4.383 -0.383 6.147 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.942 -1.570 4.944 1.00 0.00 H new ATOM 0 HG23 VAL A 16 5.977 -0.190 5.380 1.00 0.00 H new ATOM 261 N TYR A 17 3.725 -0.549 0.965 1.00 0.00 N ATOM 262 CA TYR A 17 2.920 -0.485 -0.253 1.00 0.00 C ATOM 263 C TYR A 17 1.921 -1.648 -0.288 1.00 0.00 C ATOM 264 O TYR A 17 1.800 -2.397 0.677 1.00 0.00 O ATOM 265 CB TYR A 17 3.854 -0.503 -1.475 1.00 0.00 C ATOM 266 CG TYR A 17 4.652 -1.771 -1.705 1.00 0.00 C ATOM 267 CD1 TYR A 17 5.804 -1.995 -0.936 1.00 0.00 C ATOM 268 CD2 TYR A 17 4.310 -2.673 -2.732 1.00 0.00 C ATOM 269 CE1 TYR A 17 6.664 -3.059 -1.249 1.00 0.00 C ATOM 270 CE2 TYR A 17 5.166 -3.744 -3.049 1.00 0.00 C ATOM 271 CZ TYR A 17 6.375 -3.908 -2.339 1.00 0.00 C ATOM 272 OH TYR A 17 7.221 -4.927 -2.655 1.00 0.00 O ATOM 0 H TYR A 17 3.804 -1.500 1.326 1.00 0.00 H new ATOM 0 HA TYR A 17 2.344 0.440 -0.271 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.254 -0.313 -2.365 1.00 0.00 H new ATOM 0 HB3 TYR A 17 4.554 0.327 -1.380 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.029 -1.347 -0.102 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.387 -2.542 -3.278 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.549 -3.229 -0.654 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.899 -4.438 -3.832 1.00 0.00 H new ATOM 0 HH TYR A 17 8.053 -4.560 -3.020 1.00 0.00 H new ATOM 282 N TYR A 18 1.214 -1.814 -1.403 1.00 0.00 N ATOM 283 CA TYR A 18 0.314 -2.933 -1.664 1.00 0.00 C ATOM 284 C TYR A 18 0.705 -3.631 -2.960 1.00 0.00 C ATOM 285 O TYR A 18 1.028 -2.988 -3.961 1.00 0.00 O ATOM 286 CB TYR A 18 -1.136 -2.449 -1.689 1.00 0.00 C ATOM 287 CG TYR A 18 -1.527 -1.846 -0.361 1.00 0.00 C ATOM 288 CD1 TYR A 18 -1.095 -0.547 -0.047 1.00 0.00 C ATOM 289 CD2 TYR A 18 -2.231 -2.607 0.591 1.00 0.00 C ATOM 290 CE1 TYR A 18 -1.280 -0.035 1.240 1.00 0.00 C ATOM 291 CE2 TYR A 18 -2.502 -2.058 1.854 1.00 0.00 C ATOM 292 CZ TYR A 18 -1.996 -0.783 2.198 1.00 0.00 C ATOM 293 OH TYR A 18 -2.229 -0.260 3.431 1.00 0.00 O ATOM 0 H TYR A 18 1.254 -1.150 -2.176 1.00 0.00 H new ATOM 0 HA TYR A 18 0.402 -3.663 -0.860 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.263 -1.710 -2.480 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.798 -3.283 -1.923 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -0.618 0.059 -0.803 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -2.561 -3.607 0.351 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -0.875 0.932 1.501 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.098 -2.611 2.565 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.736 -0.904 3.969 1.00 0.00 H new ATOM 303 N PHE A 19 0.672 -4.960 -2.927 1.00 0.00 N ATOM 304 CA PHE A 19 1.197 -5.838 -3.957 1.00 0.00 C ATOM 305 C PHE A 19 0.121 -6.812 -4.417 1.00 0.00 C ATOM 306 O PHE A 19 -0.492 -7.502 -3.602 1.00 0.00 O ATOM 307 CB PHE A 19 2.407 -6.561 -3.365 1.00 0.00 C ATOM 308 CG PHE A 19 3.076 -7.548 -4.295 1.00 0.00 C ATOM 309 CD1 PHE A 19 3.962 -7.069 -5.275 1.00 0.00 C ATOM 310 CD2 PHE A 19 2.843 -8.932 -4.170 1.00 0.00 C ATOM 311 CE1 PHE A 19 4.650 -7.971 -6.099 1.00 0.00 C ATOM 312 CE2 PHE A 19 3.532 -9.835 -4.999 1.00 0.00 C ATOM 313 CZ PHE A 19 4.447 -9.355 -5.954 1.00 0.00 C ATOM 0 H PHE A 19 0.260 -5.472 -2.147 1.00 0.00 H new ATOM 0 HA PHE A 19 1.504 -5.275 -4.838 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.142 -5.817 -3.058 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.092 -7.088 -2.464 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.113 -6.006 -5.393 1.00 0.00 H new ATOM 0 HD2 PHE A 19 2.137 -9.298 -3.439 1.00 0.00 H new ATOM 0 HE1 PHE A 19 5.337 -7.602 -6.846 1.00 0.00 H new ATOM 0 HE2 PHE A 19 3.359 -10.897 -4.903 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.993 -10.049 -6.575 1.00 0.00 H new ATOM 323 N ASN A 20 -0.120 -6.852 -5.725 1.00 0.00 N ATOM 324 CA ASN A 20 -1.030 -7.792 -6.345 1.00 0.00 C ATOM 325 C ASN A 20 -0.343 -9.145 -6.538 1.00 0.00 C ATOM 326 O ASN A 20 0.329 -9.385 -7.543 1.00 0.00 O ATOM 327 CB ASN A 20 -1.557 -7.210 -7.653 1.00 0.00 C ATOM 328 CG ASN A 20 -2.676 -8.085 -8.177 1.00 0.00 C ATOM 329 OD1 ASN A 20 -2.423 -9.095 -8.818 1.00 0.00 O ATOM 330 ND2 ASN A 20 -3.919 -7.751 -7.908 1.00 0.00 N ATOM 0 H ASN A 20 0.323 -6.218 -6.390 1.00 0.00 H new ATOM 0 HA ASN A 20 -1.888 -7.963 -5.695 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.919 -6.195 -7.492 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.753 -7.150 -8.387 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -4.687 -8.337 -8.235 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.115 -6.906 -7.372 1.00 0.00 H new ATOM 337 N HIS A 21 -0.535 -10.054 -5.583 1.00 0.00 N ATOM 338 CA HIS A 21 0.068 -11.387 -5.617 1.00 0.00 C ATOM 339 C HIS A 21 -0.551 -12.326 -6.673 1.00 0.00 C ATOM 340 O HIS A 21 -0.173 -13.494 -6.726 1.00 0.00 O ATOM 341 CB HIS A 21 0.061 -11.964 -4.196 1.00 0.00 C ATOM 342 CG HIS A 21 -1.307 -12.035 -3.571 1.00 0.00 C ATOM 343 ND1 HIS A 21 -1.830 -11.074 -2.709 1.00 0.00 N ATOM 344 CD2 HIS A 21 -2.238 -13.010 -3.780 1.00 0.00 C ATOM 345 CE1 HIS A 21 -3.068 -11.487 -2.412 1.00 0.00 C ATOM 346 NE2 HIS A 21 -3.343 -12.648 -3.039 1.00 0.00 N ATOM 0 H HIS A 21 -1.115 -9.887 -4.761 1.00 0.00 H new ATOM 0 HA HIS A 21 1.101 -11.294 -5.952 1.00 0.00 H new ATOM 0 HB2 HIS A 21 0.491 -12.965 -4.219 1.00 0.00 H new ATOM 0 HB3 HIS A 21 0.707 -11.354 -3.564 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -2.131 -13.888 -4.400 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -3.752 -10.963 -1.761 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -4.218 -13.169 -2.976 1.00 0.00 H new ATOM 354 N ILE A 22 -1.463 -11.834 -7.529 1.00 0.00 N ATOM 355 CA ILE A 22 -1.973 -12.554 -8.706 1.00 0.00 C ATOM 356 C ILE A 22 -1.199 -12.160 -9.984 1.00 0.00 C ATOM 357 O ILE A 22 -1.188 -12.919 -10.950 1.00 0.00 O ATOM 358 CB ILE A 22 -3.496 -12.296 -8.878 1.00 0.00 C ATOM 359 CG1 ILE A 22 -4.311 -12.363 -7.564 1.00 0.00 C ATOM 360 CG2 ILE A 22 -4.114 -13.246 -9.918 1.00 0.00 C ATOM 361 CD1 ILE A 22 -4.259 -13.700 -6.812 1.00 0.00 C ATOM 0 H ILE A 22 -1.873 -10.907 -7.419 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.818 -13.621 -8.545 1.00 0.00 H new ATOM 0 HB ILE A 22 -3.560 -11.267 -9.231 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -3.954 -11.579 -6.897 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -5.352 -12.137 -7.793 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.180 -13.038 -10.013 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.628 -13.096 -10.882 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -3.973 -14.278 -9.597 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -4.865 -13.633 -5.908 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -4.648 -14.492 -7.451 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -3.227 -13.925 -6.541 1.00 0.00 H new ATOM 373 N THR A 23 -0.541 -10.990 -10.000 1.00 0.00 N ATOM 374 CA THR A 23 0.057 -10.390 -11.214 1.00 0.00 C ATOM 375 C THR A 23 1.456 -9.795 -11.029 1.00 0.00 C ATOM 376 O THR A 23 2.086 -9.446 -12.025 1.00 0.00 O ATOM 377 CB THR A 23 -0.822 -9.248 -11.748 1.00 0.00 C ATOM 378 OG1 THR A 23 -0.917 -8.251 -10.756 1.00 0.00 O ATOM 379 CG2 THR A 23 -2.231 -9.684 -12.154 1.00 0.00 C ATOM 0 H THR A 23 -0.405 -10.424 -9.163 1.00 0.00 H new ATOM 0 HA THR A 23 0.129 -11.232 -11.902 1.00 0.00 H new ATOM 0 HB THR A 23 -0.342 -8.878 -12.654 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.138 -8.665 -9.896 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.788 -8.821 -12.520 1.00 0.00 H new ATOM 0 HG22 THR A 23 -2.167 -10.435 -12.941 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.744 -10.107 -11.290 1.00 0.00 H new ATOM 387 N ASN A 24 1.930 -9.640 -9.786 1.00 0.00 N ATOM 388 CA ASN A 24 3.143 -8.907 -9.414 1.00 0.00 C ATOM 389 C ASN A 24 3.020 -7.370 -9.598 1.00 0.00 C ATOM 390 O ASN A 24 4.031 -6.669 -9.506 1.00 0.00 O ATOM 391 CB ASN A 24 4.373 -9.558 -10.098 1.00 0.00 C ATOM 392 CG ASN A 24 5.692 -9.408 -9.352 1.00 0.00 C ATOM 393 OD1 ASN A 24 6.257 -10.365 -8.852 1.00 0.00 O ATOM 394 ND2 ASN A 24 6.225 -8.210 -9.256 1.00 0.00 N ATOM 0 H ASN A 24 1.455 -10.041 -8.977 1.00 0.00 H new ATOM 0 HA ASN A 24 3.294 -8.999 -8.338 1.00 0.00 H new ATOM 0 HB2 ASN A 24 4.171 -10.620 -10.234 1.00 0.00 H new ATOM 0 HB3 ASN A 24 4.486 -9.125 -11.092 1.00 0.00 H new ATOM 0 HD21 ASN A 24 7.109 -8.083 -8.764 1.00 0.00 H new ATOM 0 HD22 ASN A 24 5.754 -7.407 -9.674 1.00 0.00 H new ATOM 401 N ALA A 25 1.820 -6.814 -9.843 1.00 0.00 N ATOM 402 CA ALA A 25 1.639 -5.356 -9.803 1.00 0.00 C ATOM 403 C ALA A 25 1.827 -4.790 -8.375 1.00 0.00 C ATOM 404 O ALA A 25 1.662 -5.507 -7.387 1.00 0.00 O ATOM 405 CB ALA A 25 0.264 -4.997 -10.380 1.00 0.00 C ATOM 0 H ALA A 25 0.977 -7.343 -10.067 1.00 0.00 H new ATOM 0 HA ALA A 25 2.410 -4.892 -10.418 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.128 -3.916 -10.351 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.201 -5.343 -11.412 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -0.516 -5.477 -9.788 1.00 0.00 H new ATOM 411 N SER A 26 2.142 -3.494 -8.249 1.00 0.00 N ATOM 412 CA SER A 26 2.398 -2.836 -6.956 1.00 0.00 C ATOM 413 C SER A 26 1.967 -1.365 -6.962 1.00 0.00 C ATOM 414 O SER A 26 2.324 -0.645 -7.895 1.00 0.00 O ATOM 415 CB SER A 26 3.888 -2.912 -6.609 1.00 0.00 C ATOM 416 OG SER A 26 4.658 -2.258 -7.598 1.00 0.00 O ATOM 0 H SER A 26 2.228 -2.865 -9.048 1.00 0.00 H new ATOM 0 HA SER A 26 1.807 -3.365 -6.208 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.066 -2.451 -5.637 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.197 -3.954 -6.529 1.00 0.00 H new ATOM 0 HG SER A 26 4.106 -1.588 -8.052 1.00 0.00 H new ATOM 422 N GLN A 27 1.278 -0.915 -5.906 1.00 0.00 N ATOM 423 CA GLN A 27 0.825 0.469 -5.718 1.00 0.00 C ATOM 424 C GLN A 27 1.105 0.940 -4.284 1.00 0.00 C ATOM 425 O GLN A 27 1.017 0.148 -3.350 1.00 0.00 O ATOM 426 CB GLN A 27 -0.682 0.589 -6.056 1.00 0.00 C ATOM 427 CG GLN A 27 -1.623 -0.091 -5.038 1.00 0.00 C ATOM 428 CD GLN A 27 -3.111 0.084 -5.351 1.00 0.00 C ATOM 429 OE1 GLN A 27 -3.561 -0.046 -6.477 1.00 0.00 O ATOM 430 NE2 GLN A 27 -3.913 0.399 -4.348 1.00 0.00 N ATOM 0 H GLN A 27 1.012 -1.525 -5.133 1.00 0.00 H new ATOM 0 HA GLN A 27 1.382 1.114 -6.397 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.943 1.645 -6.124 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.856 0.154 -7.040 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -1.393 -1.156 -5.001 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -1.421 0.313 -4.046 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -3.535 0.507 -3.407 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -4.910 0.534 -4.515 1.00 0.00 H new ATOM 439 N PHE A 28 1.367 2.237 -4.080 1.00 0.00 N ATOM 440 CA PHE A 28 1.433 2.812 -2.728 1.00 0.00 C ATOM 441 C PHE A 28 0.048 3.166 -2.151 1.00 0.00 C ATOM 442 O PHE A 28 -0.074 3.385 -0.948 1.00 0.00 O ATOM 443 CB PHE A 28 2.371 4.028 -2.733 1.00 0.00 C ATOM 444 CG PHE A 28 3.821 3.679 -3.008 1.00 0.00 C ATOM 445 CD1 PHE A 28 4.554 2.952 -2.050 1.00 0.00 C ATOM 446 CD2 PHE A 28 4.444 4.066 -4.210 1.00 0.00 C ATOM 447 CE1 PHE A 28 5.892 2.603 -2.293 1.00 0.00 C ATOM 448 CE2 PHE A 28 5.789 3.729 -4.447 1.00 0.00 C ATOM 449 CZ PHE A 28 6.516 2.998 -3.489 1.00 0.00 C ATOM 0 H PHE A 28 1.536 2.907 -4.830 1.00 0.00 H new ATOM 0 HA PHE A 28 1.836 2.048 -2.063 1.00 0.00 H new ATOM 0 HB2 PHE A 28 2.028 4.737 -3.487 1.00 0.00 H new ATOM 0 HB3 PHE A 28 2.304 4.531 -1.768 1.00 0.00 H new ATOM 0 HD1 PHE A 28 4.084 2.661 -1.122 1.00 0.00 H new ATOM 0 HD2 PHE A 28 3.889 4.622 -4.951 1.00 0.00 H new ATOM 0 HE1 PHE A 28 6.442 2.031 -1.561 1.00 0.00 H new ATOM 0 HE2 PHE A 28 6.265 4.032 -5.368 1.00 0.00 H new ATOM 0 HZ PHE A 28 7.549 2.742 -3.672 1.00 0.00 H new ATOM 459 N GLU A 29 -0.999 3.203 -2.987 1.00 0.00 N ATOM 460 CA GLU A 29 -2.379 3.465 -2.568 1.00 0.00 C ATOM 461 C GLU A 29 -2.939 2.336 -1.676 1.00 0.00 C ATOM 462 O GLU A 29 -2.757 1.148 -1.949 1.00 0.00 O ATOM 463 CB GLU A 29 -3.231 3.738 -3.821 1.00 0.00 C ATOM 464 CG GLU A 29 -4.756 3.717 -3.630 1.00 0.00 C ATOM 465 CD GLU A 29 -5.320 4.769 -2.669 1.00 0.00 C ATOM 466 OE1 GLU A 29 -4.684 5.111 -1.649 1.00 0.00 O ATOM 467 OE2 GLU A 29 -6.500 5.146 -2.858 1.00 0.00 O ATOM 0 H GLU A 29 -0.907 3.049 -3.991 1.00 0.00 H new ATOM 0 HA GLU A 29 -2.410 4.352 -1.936 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -2.950 4.713 -4.219 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -2.972 2.998 -4.578 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -5.227 3.851 -4.604 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -5.045 2.730 -3.269 1.00 0.00 H new ATOM 474 N ARG A 30 -3.698 2.738 -0.652 1.00 0.00 N ATOM 475 CA ARG A 30 -4.199 1.946 0.482 1.00 0.00 C ATOM 476 C ARG A 30 -5.731 1.776 0.516 1.00 0.00 C ATOM 477 O ARG A 30 -6.439 2.507 -0.177 1.00 0.00 O ATOM 478 CB ARG A 30 -3.627 2.510 1.805 1.00 0.00 C ATOM 479 CG ARG A 30 -3.507 4.032 1.982 1.00 0.00 C ATOM 480 CD ARG A 30 -4.835 4.775 2.177 1.00 0.00 C ATOM 481 NE ARG A 30 -5.506 5.149 0.918 1.00 0.00 N ATOM 482 CZ ARG A 30 -6.769 5.521 0.781 1.00 0.00 C ATOM 483 NH1 ARG A 30 -7.617 5.415 1.769 1.00 0.00 N ATOM 484 NH2 ARG A 30 -7.193 5.975 -0.367 1.00 0.00 N ATOM 0 H ARG A 30 -4.005 3.708 -0.587 1.00 0.00 H new ATOM 0 HA ARG A 30 -3.835 0.928 0.346 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -4.248 2.133 2.618 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -2.633 2.085 1.940 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -2.868 4.232 2.842 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -3.004 4.445 1.108 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -5.507 4.148 2.762 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -4.652 5.677 2.761 1.00 0.00 H new ATOM 0 HE ARG A 30 -4.941 5.118 0.069 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -7.310 5.040 2.667 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -8.586 5.707 1.643 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -6.551 6.043 -1.157 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -8.166 6.262 -0.474 1.00 0.00 H new ATOM 498 N PRO A 31 -6.271 0.774 1.246 1.00 0.00 N ATOM 499 CA PRO A 31 -7.707 0.630 1.530 1.00 0.00 C ATOM 500 C PRO A 31 -8.389 1.858 2.172 1.00 0.00 C ATOM 501 O PRO A 31 -7.733 2.819 2.577 1.00 0.00 O ATOM 502 CB PRO A 31 -7.820 -0.580 2.469 1.00 0.00 C ATOM 503 CG PRO A 31 -6.568 -1.396 2.171 1.00 0.00 C ATOM 504 CD PRO A 31 -5.534 -0.321 1.861 1.00 0.00 C ATOM 0 HA PRO A 31 -8.231 0.510 0.582 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -7.856 -0.272 3.514 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -8.726 -1.154 2.274 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -6.272 -2.009 3.022 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -6.716 -2.071 1.328 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -5.029 0.009 2.769 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -4.765 -0.701 1.189 1.00 0.00 H new ATOM 512 N SER A 32 -9.722 1.765 2.315 1.00 0.00 N ATOM 513 CA SER A 32 -10.632 2.746 2.934 1.00 0.00 C ATOM 514 C SER A 32 -10.728 4.067 2.157 1.00 0.00 C ATOM 515 O SER A 32 -10.174 5.090 2.560 1.00 0.00 O ATOM 516 CB SER A 32 -10.307 2.963 4.420 1.00 0.00 C ATOM 517 OG SER A 32 -10.422 1.738 5.119 1.00 0.00 O ATOM 0 H SER A 32 -10.228 0.946 1.978 1.00 0.00 H new ATOM 0 HA SER A 32 -11.629 2.309 2.880 1.00 0.00 H new ATOM 0 HB2 SER A 32 -9.297 3.360 4.527 1.00 0.00 H new ATOM 0 HB3 SER A 32 -10.986 3.701 4.846 1.00 0.00 H new ATOM 0 HG SER A 32 -10.212 1.881 6.066 1.00 0.00 H new ATOM 523 N GLY A 33 -11.435 4.039 1.021 1.00 0.00 N ATOM 524 CA GLY A 33 -11.520 5.157 0.073 1.00 0.00 C ATOM 525 C GLY A 33 -10.343 5.158 -0.889 1.00 0.00 C ATOM 526 O GLY A 33 -9.745 6.233 -1.117 1.00 0.00 O ATOM 527 OXT GLY A 33 -10.012 4.075 -1.410 1.00 0.00 O ATOM 0 H GLY A 33 -11.974 3.224 0.729 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -12.451 5.090 -0.489 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -11.546 6.099 0.620 1.00 0.00 H new TER 531 GLY A 33 HETATM 532 C1 NAG A 101 12.502 1.341 -1.071 1.00 0.00 C HETATM 533 C2 NAG A 101 12.055 2.695 -1.664 1.00 0.00 C HETATM 534 C3 NAG A 101 10.938 2.351 -2.665 1.00 0.00 C HETATM 535 C4 NAG A 101 11.553 1.528 -3.790 1.00 0.00 C HETATM 536 C5 NAG A 101 12.148 0.222 -3.251 1.00 0.00 C HETATM 537 C6 NAG A 101 12.876 -0.620 -4.298 1.00 0.00 C HETATM 538 C7 NAG A 101 11.451 4.936 -0.853 1.00 0.00 C HETATM 539 C8 NAG A 101 11.092 5.801 0.364 1.00 0.00 C HETATM 540 N2 NAG A 101 11.604 3.633 -0.633 1.00 0.00 N HETATM 541 O3 NAG A 101 10.351 3.531 -3.271 1.00 0.00 O HETATM 542 O4 NAG A 101 10.486 1.243 -4.699 1.00 0.00 O HETATM 543 O5 NAG A 101 13.091 0.526 -2.140 1.00 0.00 O HETATM 544 O6 NAG A 101 14.142 -0.004 -4.566 1.00 0.00 O HETATM 545 O7 NAG A 101 11.565 5.404 -1.984 1.00 0.00 O HETATM 0 HO6 NAG A 101 14.531 0.323 -3.728 1.00 0.00 H new HETATM 0 HO4 NAG A 101 9.926 0.528 -4.332 1.00 0.00 H new HETATM 0 HO3 NAG A 101 10.969 4.287 -3.181 1.00 0.00 H new HETATM 0 HN2 NAG A 101 11.398 3.270 0.298 1.00 0.00 H new HETATM 0 H83 NAG A 101 10.148 5.459 0.788 1.00 0.00 H new HETATM 0 H82 NAG A 101 11.878 5.717 1.115 1.00 0.00 H new HETATM 0 H81 NAG A 101 10.995 6.842 0.055 1.00 0.00 H new HETATM 0 H62 NAG A 101 13.018 -1.638 -3.936 1.00 0.00 H new HETATM 0 H61 NAG A 101 12.284 -0.686 -5.211 1.00 0.00 H new HETATM 0 H5 NAG A 101 11.300 -0.372 -2.910 1.00 0.00 H new HETATM 0 H4 NAG A 101 12.364 2.072 -4.274 1.00 0.00 H new HETATM 0 H3 NAG A 101 10.159 1.817 -2.121 1.00 0.00 H new HETATM 0 H2 NAG A 101 12.884 3.208 -2.151 1.00 0.00 H new