USER MOD reduce.3.24.130724 H: found=0, std=0, add=259, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 258 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 20 ASN : amide:sc= 2.28 K(o=3.5,f=-5.2!) USER MOD Set 1.2: A 23 THR OG1 : rot -66:sc= 1.22 USER MOD Set 2.1: A 8 LYS NZ :NH3+ -155:sc= 1.17 (180deg=0.00336!) USER MOD Set 2.2: A 18 TYR OH : rot 146:sc= 1.13 USER MOD Set 3.1: A 13 ASN : amide:sc= 0.781 K(o=2.5,f=-3.9!) USER MOD Set 3.2: A 15 THR OG1 : rot -7:sc= 1.7 USER MOD Set 4.1: A 1 LYS N :NH3+ -171:sc= 1.14 (180deg=0) USER MOD Set 4.2: A 32 SER OG : rot 62:sc= 2.57 USER MOD Single : A 1 LYS NZ :NH3+ -167:sc= 1.45 (180deg=0.258) USER MOD Single : A 10 MET CE :methyl 163:sc= -0.0389 (180deg=-0.445) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 HIS : no HE2:sc= 1.08 K(o=1.1,f=-5.1!) USER MOD Single : A 24 ASN : amide:sc= 0.362 X(o=0.36,f=0.0086) USER MOD Single : A 26 SER OG : rot 62:sc= 1.16 USER MOD Single : A 27 GLN : amide:sc= 1.27 K(o=1.3,f=-0.044) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -12.700 0.484 -4.769 1.00 0.00 N ATOM 2 CA LYS A 1 -11.510 1.079 -5.426 1.00 0.00 C ATOM 3 C LYS A 1 -10.347 0.092 -5.526 1.00 0.00 C ATOM 4 O LYS A 1 -9.769 0.009 -6.602 1.00 0.00 O ATOM 5 CB LYS A 1 -11.080 2.403 -4.768 1.00 0.00 C ATOM 6 CG LYS A 1 -10.023 3.144 -5.607 1.00 0.00 C ATOM 7 CD LYS A 1 -9.616 4.475 -4.956 1.00 0.00 C ATOM 8 CE LYS A 1 -8.668 5.303 -5.835 1.00 0.00 C ATOM 9 NZ LYS A 1 -7.361 4.643 -6.049 1.00 0.00 N ATOM 0 H1 LYS A 1 -13.507 1.133 -4.860 1.00 0.00 H new ATOM 0 H2 LYS A 1 -12.931 -0.422 -5.224 1.00 0.00 H new ATOM 0 H3 LYS A 1 -12.496 0.323 -3.762 1.00 0.00 H new ATOM 0 HA LYS A 1 -11.812 1.316 -6.446 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -11.952 3.043 -4.636 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -10.679 2.201 -3.775 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -9.143 2.512 -5.725 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -10.417 3.332 -6.606 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -10.511 5.060 -4.745 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -9.134 4.274 -3.999 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -9.141 5.484 -6.800 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -8.507 6.276 -5.371 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -6.690 5.326 -6.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -6.995 4.295 -5.140 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -7.479 3.843 -6.703 1.00 0.00 H new ATOM 25 N LEU A 2 -10.003 -0.637 -4.452 1.00 0.00 N ATOM 26 CA LEU A 2 -8.983 -1.695 -4.496 1.00 0.00 C ATOM 27 C LEU A 2 -9.353 -2.724 -5.596 1.00 0.00 C ATOM 28 O LEU A 2 -10.435 -3.306 -5.497 1.00 0.00 O ATOM 29 CB LEU A 2 -8.923 -2.335 -3.092 1.00 0.00 C ATOM 30 CG LEU A 2 -7.922 -3.494 -2.916 1.00 0.00 C ATOM 31 CD1 LEU A 2 -6.471 -3.069 -3.134 1.00 0.00 C ATOM 32 CD2 LEU A 2 -8.029 -4.055 -1.496 1.00 0.00 C ATOM 0 H LEU A 2 -10.423 -0.509 -3.531 1.00 0.00 H new ATOM 0 HA LEU A 2 -7.999 -1.300 -4.749 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -8.676 -1.556 -2.370 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -9.918 -2.700 -2.839 1.00 0.00 H new ATOM 0 HG LEU A 2 -8.181 -4.239 -3.669 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -5.815 -3.929 -2.996 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -6.353 -2.682 -4.146 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -6.207 -2.293 -2.416 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -7.320 -4.874 -1.374 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -7.802 -3.269 -0.776 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -9.041 -4.422 -1.325 1.00 0.00 H new ATOM 44 N PRO A 3 -8.520 -2.948 -6.638 1.00 0.00 N ATOM 45 CA PRO A 3 -8.892 -3.823 -7.756 1.00 0.00 C ATOM 46 C PRO A 3 -8.591 -5.320 -7.504 1.00 0.00 C ATOM 47 O PRO A 3 -7.855 -5.657 -6.571 1.00 0.00 O ATOM 48 CB PRO A 3 -8.127 -3.301 -8.984 1.00 0.00 C ATOM 49 CG PRO A 3 -7.458 -2.005 -8.532 1.00 0.00 C ATOM 50 CD PRO A 3 -7.365 -2.146 -7.018 1.00 0.00 C ATOM 0 HA PRO A 3 -9.972 -3.787 -7.900 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -7.387 -4.027 -9.322 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -8.803 -3.122 -9.820 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -6.473 -1.886 -8.983 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -8.046 -1.132 -8.816 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -6.434 -2.632 -6.724 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -7.384 -1.172 -6.530 1.00 0.00 H new ATOM 58 N PRO A 4 -9.092 -6.230 -8.366 1.00 0.00 N ATOM 59 CA PRO A 4 -8.801 -7.665 -8.314 1.00 0.00 C ATOM 60 C PRO A 4 -7.304 -8.001 -8.203 1.00 0.00 C ATOM 61 O PRO A 4 -6.484 -7.543 -9.003 1.00 0.00 O ATOM 62 CB PRO A 4 -9.414 -8.260 -9.588 1.00 0.00 C ATOM 63 CG PRO A 4 -10.570 -7.312 -9.892 1.00 0.00 C ATOM 64 CD PRO A 4 -10.018 -5.956 -9.459 1.00 0.00 C ATOM 0 HA PRO A 4 -9.229 -8.091 -7.407 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -8.693 -8.292 -10.405 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -9.761 -9.281 -9.429 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -10.834 -7.322 -10.949 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -11.469 -7.579 -9.336 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -9.510 -5.459 -10.286 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -10.820 -5.294 -9.134 1.00 0.00 H new ATOM 72 N GLY A 5 -6.954 -8.818 -7.204 1.00 0.00 N ATOM 73 CA GLY A 5 -5.593 -9.312 -6.988 1.00 0.00 C ATOM 74 C GLY A 5 -4.620 -8.308 -6.358 1.00 0.00 C ATOM 75 O GLY A 5 -3.434 -8.615 -6.267 1.00 0.00 O ATOM 0 H GLY A 5 -7.621 -9.159 -6.512 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.642 -10.194 -6.349 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.186 -9.634 -7.946 1.00 0.00 H new ATOM 79 N TRP A 6 -5.076 -7.117 -5.950 1.00 0.00 N ATOM 80 CA TRP A 6 -4.232 -6.143 -5.248 1.00 0.00 C ATOM 81 C TRP A 6 -4.258 -6.357 -3.730 1.00 0.00 C ATOM 82 O TRP A 6 -5.310 -6.581 -3.133 1.00 0.00 O ATOM 83 CB TRP A 6 -4.653 -4.722 -5.620 1.00 0.00 C ATOM 84 CG TRP A 6 -4.330 -4.308 -7.024 1.00 0.00 C ATOM 85 CD1 TRP A 6 -5.018 -4.667 -8.129 1.00 0.00 C ATOM 86 CD2 TRP A 6 -3.255 -3.442 -7.492 1.00 0.00 C ATOM 87 NE1 TRP A 6 -4.470 -4.057 -9.241 1.00 0.00 N ATOM 88 CE2 TRP A 6 -3.387 -3.276 -8.902 1.00 0.00 C ATOM 89 CE3 TRP A 6 -2.174 -2.789 -6.866 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -2.502 -2.488 -9.654 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -1.277 -2.002 -7.609 1.00 0.00 C ATOM 92 CH2 TRP A 6 -1.440 -1.842 -8.997 1.00 0.00 C ATOM 0 H TRP A 6 -6.035 -6.803 -6.096 1.00 0.00 H new ATOM 0 HA TRP A 6 -3.201 -6.294 -5.567 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.728 -4.627 -5.468 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.172 -4.026 -4.933 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -5.869 -5.332 -8.142 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -4.822 -4.170 -10.191 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -2.033 -2.895 -5.800 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -2.635 -2.380 -10.720 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.453 -1.515 -7.108 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -0.752 -1.225 -9.556 1.00 0.00 H new ATOM 103 N GLU A 7 -3.082 -6.259 -3.108 1.00 0.00 N ATOM 104 CA GLU A 7 -2.827 -6.603 -1.709 1.00 0.00 C ATOM 105 C GLU A 7 -1.895 -5.559 -1.072 1.00 0.00 C ATOM 106 O GLU A 7 -0.980 -5.069 -1.738 1.00 0.00 O ATOM 107 CB GLU A 7 -2.164 -7.987 -1.725 1.00 0.00 C ATOM 108 CG GLU A 7 -2.062 -8.674 -0.360 1.00 0.00 C ATOM 109 CD GLU A 7 -1.006 -9.784 -0.410 1.00 0.00 C ATOM 110 OE1 GLU A 7 -0.905 -10.498 -1.437 1.00 0.00 O ATOM 111 OE2 GLU A 7 -0.162 -9.843 0.507 1.00 0.00 O ATOM 0 H GLU A 7 -2.246 -5.923 -3.586 1.00 0.00 H new ATOM 0 HA GLU A 7 -3.745 -6.616 -1.122 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.725 -8.634 -2.399 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.161 -7.888 -2.140 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.798 -7.944 0.405 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -3.029 -9.093 -0.081 1.00 0.00 H new ATOM 118 N LYS A 8 -2.094 -5.215 0.210 1.00 0.00 N ATOM 119 CA LYS A 8 -1.216 -4.276 0.918 1.00 0.00 C ATOM 120 C LYS A 8 0.095 -4.944 1.348 1.00 0.00 C ATOM 121 O LYS A 8 0.112 -6.103 1.758 1.00 0.00 O ATOM 122 CB LYS A 8 -1.954 -3.604 2.085 1.00 0.00 C ATOM 123 CG LYS A 8 -2.345 -4.511 3.264 1.00 0.00 C ATOM 124 CD LYS A 8 -3.114 -3.711 4.329 1.00 0.00 C ATOM 125 CE LYS A 8 -4.542 -3.360 3.877 1.00 0.00 C ATOM 126 NZ LYS A 8 -5.019 -2.097 4.484 1.00 0.00 N ATOM 0 H LYS A 8 -2.860 -5.576 0.778 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.938 -3.483 0.224 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.326 -2.799 2.467 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.861 -3.142 1.694 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.960 -5.337 2.907 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.450 -4.949 3.706 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.159 -4.289 5.252 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.570 -2.793 4.554 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.568 -3.273 2.791 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.218 -4.171 4.148 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.058 -2.100 4.519 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.640 -2.011 5.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.694 -1.292 3.911 1.00 0.00 H new ATOM 140 N ARG A 9 1.195 -4.195 1.253 1.00 0.00 N ATOM 141 CA ARG A 9 2.579 -4.645 1.479 1.00 0.00 C ATOM 142 C ARG A 9 3.432 -3.529 2.098 1.00 0.00 C ATOM 143 O ARG A 9 3.054 -2.361 2.063 1.00 0.00 O ATOM 144 CB ARG A 9 3.192 -5.079 0.130 1.00 0.00 C ATOM 145 CG ARG A 9 2.578 -6.322 -0.531 1.00 0.00 C ATOM 146 CD ARG A 9 2.773 -7.609 0.284 1.00 0.00 C ATOM 147 NE ARG A 9 2.133 -8.765 -0.365 1.00 0.00 N ATOM 148 CZ ARG A 9 2.510 -9.443 -1.439 1.00 0.00 C ATOM 149 NH1 ARG A 9 3.642 -9.188 -2.054 1.00 0.00 N ATOM 150 NH2 ARG A 9 1.744 -10.389 -1.929 1.00 0.00 N ATOM 0 H ARG A 9 1.147 -3.207 1.004 1.00 0.00 H new ATOM 0 HA ARG A 9 2.565 -5.484 2.175 1.00 0.00 H new ATOM 0 HB2 ARG A 9 3.109 -4.245 -0.567 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.256 -5.263 0.282 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.511 -6.155 -0.681 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.022 -6.456 -1.518 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.838 -7.804 0.407 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.356 -7.475 1.282 1.00 0.00 H new ATOM 0 HE ARG A 9 1.274 -9.092 0.077 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.256 -8.452 -1.707 1.00 0.00 H new ATOM 0 HH12 ARG A 9 3.907 -9.726 -2.879 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.853 -10.606 -1.483 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.040 -10.907 -2.756 1.00 0.00 H new ATOM 164 N MET A 10 4.600 -3.891 2.637 1.00 0.00 N ATOM 165 CA MET A 10 5.580 -2.969 3.224 1.00 0.00 C ATOM 166 C MET A 10 6.778 -2.782 2.282 1.00 0.00 C ATOM 167 O MET A 10 7.267 -3.751 1.704 1.00 0.00 O ATOM 168 CB MET A 10 6.034 -3.541 4.575 1.00 0.00 C ATOM 169 CG MET A 10 6.933 -2.599 5.382 1.00 0.00 C ATOM 170 SD MET A 10 6.144 -1.057 5.910 1.00 0.00 S ATOM 171 CE MET A 10 7.502 -0.381 6.894 1.00 0.00 C ATOM 0 H MET A 10 4.900 -4.865 2.679 1.00 0.00 H new ATOM 0 HA MET A 10 5.125 -1.990 3.373 1.00 0.00 H new ATOM 0 HB2 MET A 10 5.153 -3.783 5.169 1.00 0.00 H new ATOM 0 HB3 MET A 10 6.568 -4.475 4.401 1.00 0.00 H new ATOM 0 HG2 MET A 10 7.289 -3.129 6.266 1.00 0.00 H new ATOM 0 HG3 MET A 10 7.810 -2.355 4.782 1.00 0.00 H new ATOM 0 HE1 MET A 10 7.338 0.684 7.057 1.00 0.00 H new ATOM 0 HE2 MET A 10 7.545 -0.893 7.855 1.00 0.00 H new ATOM 0 HE3 MET A 10 8.443 -0.526 6.364 1.00 0.00 H new ATOM 181 N PHE A 11 7.259 -1.544 2.151 1.00 0.00 N ATOM 182 CA PHE A 11 8.393 -1.160 1.308 1.00 0.00 C ATOM 183 C PHE A 11 9.618 -0.761 2.148 1.00 0.00 C ATOM 184 O PHE A 11 9.498 -0.187 3.234 1.00 0.00 O ATOM 185 CB PHE A 11 7.968 -0.038 0.347 1.00 0.00 C ATOM 186 CG PHE A 11 8.764 -0.009 -0.946 1.00 0.00 C ATOM 187 CD1 PHE A 11 8.369 -0.823 -2.024 1.00 0.00 C ATOM 188 CD2 PHE A 11 9.900 0.813 -1.079 1.00 0.00 C ATOM 189 CE1 PHE A 11 9.100 -0.816 -3.225 1.00 0.00 C ATOM 190 CE2 PHE A 11 10.634 0.818 -2.278 1.00 0.00 C ATOM 191 CZ PHE A 11 10.234 0.003 -3.352 1.00 0.00 C ATOM 0 H PHE A 11 6.854 -0.751 2.648 1.00 0.00 H new ATOM 0 HA PHE A 11 8.696 -2.025 0.717 1.00 0.00 H new ATOM 0 HB2 PHE A 11 6.911 -0.156 0.110 1.00 0.00 H new ATOM 0 HB3 PHE A 11 8.077 0.922 0.852 1.00 0.00 H new ATOM 0 HD1 PHE A 11 7.500 -1.457 -1.928 1.00 0.00 H new ATOM 0 HD2 PHE A 11 10.208 1.442 -0.257 1.00 0.00 H new ATOM 0 HE1 PHE A 11 8.790 -1.440 -4.050 1.00 0.00 H new ATOM 0 HE2 PHE A 11 11.506 1.448 -2.374 1.00 0.00 H new ATOM 0 HZ PHE A 11 10.798 0.007 -4.273 1.00 0.00 H new ATOM 201 N ALA A 12 10.811 -1.040 1.607 1.00 0.00 N ATOM 202 CA ALA A 12 12.099 -0.949 2.299 1.00 0.00 C ATOM 203 C ALA A 12 12.520 0.458 2.771 1.00 0.00 C ATOM 204 O ALA A 12 13.449 0.568 3.568 1.00 0.00 O ATOM 205 CB ALA A 12 13.166 -1.551 1.376 1.00 0.00 C ATOM 0 H ALA A 12 10.907 -1.347 0.639 1.00 0.00 H new ATOM 0 HA ALA A 12 11.991 -1.504 3.231 1.00 0.00 H new ATOM 0 HB1 ALA A 12 14.140 -1.499 1.863 1.00 0.00 H new ATOM 0 HB2 ALA A 12 12.921 -2.592 1.167 1.00 0.00 H new ATOM 0 HB3 ALA A 12 13.197 -0.991 0.442 1.00 0.00 H new ATOM 211 N ASN A 13 11.850 1.528 2.324 1.00 0.00 N ATOM 212 CA ASN A 13 12.088 2.885 2.822 1.00 0.00 C ATOM 213 C ASN A 13 11.360 3.178 4.151 1.00 0.00 C ATOM 214 O ASN A 13 11.574 4.243 4.725 1.00 0.00 O ATOM 215 CB ASN A 13 11.646 3.896 1.748 1.00 0.00 C ATOM 216 CG ASN A 13 10.131 4.018 1.697 1.00 0.00 C ATOM 217 OD1 ASN A 13 9.437 3.060 1.400 1.00 0.00 O ATOM 218 ND2 ASN A 13 9.588 5.160 2.066 1.00 0.00 N ATOM 0 H ASN A 13 11.127 1.475 1.606 1.00 0.00 H new ATOM 0 HA ASN A 13 13.155 2.978 3.026 1.00 0.00 H new ATOM 0 HB2 ASN A 13 12.085 4.871 1.960 1.00 0.00 H new ATOM 0 HB3 ASN A 13 12.021 3.583 0.774 1.00 0.00 H new ATOM 0 HD21 ASN A 13 8.573 5.253 2.107 1.00 0.00 H new ATOM 0 HD22 ASN A 13 10.183 5.952 2.311 1.00 0.00 H new ATOM 225 N GLY A 14 10.468 2.283 4.605 1.00 0.00 N ATOM 226 CA GLY A 14 9.567 2.541 5.726 1.00 0.00 C ATOM 227 C GLY A 14 8.247 3.144 5.244 1.00 0.00 C ATOM 228 O GLY A 14 7.944 4.304 5.521 1.00 0.00 O ATOM 0 H GLY A 14 10.356 1.355 4.197 1.00 0.00 H new ATOM 0 HA2 GLY A 14 9.372 1.612 6.261 1.00 0.00 H new ATOM 0 HA3 GLY A 14 10.045 3.221 6.432 1.00 0.00 H new ATOM 232 N THR A 15 7.465 2.400 4.455 1.00 0.00 N ATOM 233 CA THR A 15 6.159 2.853 3.939 1.00 0.00 C ATOM 234 C THR A 15 5.314 1.645 3.533 1.00 0.00 C ATOM 235 O THR A 15 5.863 0.641 3.085 1.00 0.00 O ATOM 236 CB THR A 15 6.384 3.783 2.729 1.00 0.00 C ATOM 237 OG1 THR A 15 7.006 4.973 3.169 1.00 0.00 O ATOM 238 CG2 THR A 15 5.125 4.205 1.972 1.00 0.00 C ATOM 0 H THR A 15 7.718 1.460 4.152 1.00 0.00 H new ATOM 0 HA THR A 15 5.628 3.402 4.717 1.00 0.00 H new ATOM 0 HB THR A 15 6.990 3.193 2.041 1.00 0.00 H new ATOM 0 HG1 THR A 15 7.052 4.976 4.148 1.00 0.00 H new ATOM 0 HG21 THR A 15 5.400 4.856 1.143 1.00 0.00 H new ATOM 0 HG22 THR A 15 4.619 3.320 1.586 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.457 4.740 2.647 1.00 0.00 H new ATOM 246 N VAL A 16 3.983 1.749 3.633 1.00 0.00 N ATOM 247 CA VAL A 16 3.055 0.733 3.114 1.00 0.00 C ATOM 248 C VAL A 16 2.590 1.120 1.712 1.00 0.00 C ATOM 249 O VAL A 16 2.336 2.288 1.423 1.00 0.00 O ATOM 250 CB VAL A 16 1.870 0.508 4.082 1.00 0.00 C ATOM 251 CG1 VAL A 16 0.596 -0.070 3.442 1.00 0.00 C ATOM 252 CG2 VAL A 16 2.321 -0.486 5.158 1.00 0.00 C ATOM 0 H VAL A 16 3.517 2.541 4.076 1.00 0.00 H new ATOM 0 HA VAL A 16 3.579 -0.220 3.042 1.00 0.00 H new ATOM 0 HB VAL A 16 1.609 1.495 4.464 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.173 -0.189 4.205 1.00 0.00 H new ATOM 0 HG12 VAL A 16 0.237 0.609 2.668 1.00 0.00 H new ATOM 0 HG13 VAL A 16 0.820 -1.040 2.998 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.503 -0.663 5.856 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.607 -1.427 4.687 1.00 0.00 H new ATOM 0 HG23 VAL A 16 3.175 -0.076 5.697 1.00 0.00 H new ATOM 262 N TYR A 17 2.468 0.109 0.853 1.00 0.00 N ATOM 263 CA TYR A 17 2.039 0.234 -0.537 1.00 0.00 C ATOM 264 C TYR A 17 1.100 -0.918 -0.924 1.00 0.00 C ATOM 265 O TYR A 17 0.821 -1.803 -0.112 1.00 0.00 O ATOM 266 CB TYR A 17 3.290 0.293 -1.430 1.00 0.00 C ATOM 267 CG TYR A 17 3.922 -1.047 -1.765 1.00 0.00 C ATOM 268 CD1 TYR A 17 4.753 -1.695 -0.832 1.00 0.00 C ATOM 269 CD2 TYR A 17 3.678 -1.647 -3.016 1.00 0.00 C ATOM 270 CE1 TYR A 17 5.368 -2.917 -1.164 1.00 0.00 C ATOM 271 CE2 TYR A 17 4.288 -2.865 -3.355 1.00 0.00 C ATOM 272 CZ TYR A 17 5.140 -3.503 -2.428 1.00 0.00 C ATOM 273 OH TYR A 17 5.722 -4.694 -2.736 1.00 0.00 O ATOM 0 H TYR A 17 2.673 -0.855 1.117 1.00 0.00 H new ATOM 0 HA TYR A 17 1.468 1.152 -0.675 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.026 0.793 -2.362 1.00 0.00 H new ATOM 0 HB3 TYR A 17 4.038 0.914 -0.936 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.919 -1.254 0.140 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.016 -1.166 -3.720 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.015 -3.407 -0.451 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.106 -3.312 -4.321 1.00 0.00 H new ATOM 0 HH TYR A 17 5.463 -4.960 -3.643 1.00 0.00 H new ATOM 283 N TYR A 18 0.631 -0.920 -2.172 1.00 0.00 N ATOM 284 CA TYR A 18 -0.256 -1.933 -2.734 1.00 0.00 C ATOM 285 C TYR A 18 0.368 -2.613 -3.949 1.00 0.00 C ATOM 286 O TYR A 18 0.914 -1.959 -4.835 1.00 0.00 O ATOM 287 CB TYR A 18 -1.623 -1.312 -3.052 1.00 0.00 C ATOM 288 CG TYR A 18 -2.442 -1.105 -1.798 1.00 0.00 C ATOM 289 CD1 TYR A 18 -2.070 -0.107 -0.879 1.00 0.00 C ATOM 290 CD2 TYR A 18 -3.501 -1.981 -1.498 1.00 0.00 C ATOM 291 CE1 TYR A 18 -2.694 -0.041 0.372 1.00 0.00 C ATOM 292 CE2 TYR A 18 -4.199 -1.852 -0.284 1.00 0.00 C ATOM 293 CZ TYR A 18 -3.778 -0.894 0.667 1.00 0.00 C ATOM 294 OH TYR A 18 -4.402 -0.791 1.869 1.00 0.00 O ATOM 0 H TYR A 18 0.868 -0.188 -2.842 1.00 0.00 H new ATOM 0 HA TYR A 18 -0.407 -2.717 -1.992 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.481 -0.357 -3.557 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -2.167 -1.959 -3.740 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -1.303 0.608 -1.139 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -3.778 -2.753 -2.200 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -2.345 0.664 1.112 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -5.052 -2.481 -0.079 1.00 0.00 H new ATOM 0 HH TYR A 18 -5.355 -0.990 1.761 1.00 0.00 H new ATOM 304 N PHE A 19 0.267 -3.940 -3.971 1.00 0.00 N ATOM 305 CA PHE A 19 0.923 -4.866 -4.885 1.00 0.00 C ATOM 306 C PHE A 19 -0.113 -5.805 -5.506 1.00 0.00 C ATOM 307 O PHE A 19 -0.819 -6.520 -4.794 1.00 0.00 O ATOM 308 CB PHE A 19 1.945 -5.658 -4.061 1.00 0.00 C ATOM 309 CG PHE A 19 2.670 -6.769 -4.794 1.00 0.00 C ATOM 310 CD1 PHE A 19 3.843 -6.487 -5.519 1.00 0.00 C ATOM 311 CD2 PHE A 19 2.198 -8.095 -4.720 1.00 0.00 C ATOM 312 CE1 PHE A 19 4.546 -7.523 -6.158 1.00 0.00 C ATOM 313 CE2 PHE A 19 2.908 -9.132 -5.353 1.00 0.00 C ATOM 314 CZ PHE A 19 4.071 -8.843 -6.084 1.00 0.00 C ATOM 0 H PHE A 19 -0.321 -4.431 -3.298 1.00 0.00 H new ATOM 0 HA PHE A 19 1.417 -4.335 -5.699 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.687 -4.961 -3.672 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.433 -6.090 -3.201 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.204 -5.471 -5.585 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.291 -8.315 -4.177 1.00 0.00 H new ATOM 0 HE1 PHE A 19 5.451 -7.304 -6.706 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.558 -10.151 -5.276 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.601 -9.636 -6.590 1.00 0.00 H new ATOM 324 N ASN A 20 -0.209 -5.813 -6.833 1.00 0.00 N ATOM 325 CA ASN A 20 -0.992 -6.782 -7.581 1.00 0.00 C ATOM 326 C ASN A 20 -0.285 -8.145 -7.615 1.00 0.00 C ATOM 327 O ASN A 20 0.622 -8.358 -8.422 1.00 0.00 O ATOM 328 CB ASN A 20 -1.243 -6.249 -8.993 1.00 0.00 C ATOM 329 CG ASN A 20 -2.190 -7.178 -9.724 1.00 0.00 C ATOM 330 OD1 ASN A 20 -1.754 -8.081 -10.423 1.00 0.00 O ATOM 331 ND2 ASN A 20 -3.483 -7.018 -9.529 1.00 0.00 N ATOM 0 H ASN A 20 0.265 -5.132 -7.426 1.00 0.00 H new ATOM 0 HA ASN A 20 -1.952 -6.929 -7.086 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.666 -5.246 -8.944 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.301 -6.171 -9.536 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -4.148 -7.656 -9.966 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -3.820 -6.256 -8.941 1.00 0.00 H new ATOM 338 N HIS A 21 -0.718 -9.093 -6.782 1.00 0.00 N ATOM 339 CA HIS A 21 -0.106 -10.422 -6.712 1.00 0.00 C ATOM 340 C HIS A 21 -0.393 -11.337 -7.921 1.00 0.00 C ATOM 341 O HIS A 21 -0.004 -12.501 -7.894 1.00 0.00 O ATOM 342 CB HIS A 21 -0.382 -11.063 -5.339 1.00 0.00 C ATOM 343 CG HIS A 21 -1.825 -11.267 -4.941 1.00 0.00 C ATOM 344 ND1 HIS A 21 -2.313 -11.124 -3.662 1.00 0.00 N ATOM 345 CD2 HIS A 21 -2.864 -11.678 -5.734 1.00 0.00 C ATOM 346 CE1 HIS A 21 -3.625 -11.419 -3.691 1.00 0.00 C ATOM 347 NE2 HIS A 21 -4.005 -11.764 -4.931 1.00 0.00 N ATOM 0 H HIS A 21 -1.499 -8.963 -6.139 1.00 0.00 H new ATOM 0 HA HIS A 21 0.972 -10.282 -6.795 1.00 0.00 H new ATOM 0 HB2 HIS A 21 0.114 -12.033 -5.315 1.00 0.00 H new ATOM 0 HB3 HIS A 21 0.093 -10.444 -4.578 1.00 0.00 H new ATOM 0 HD1 HIS A 21 -1.777 -10.845 -2.841 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -2.811 -11.896 -6.790 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -4.282 -11.383 -2.835 1.00 0.00 H new ATOM 355 N ILE A 22 -1.028 -10.825 -8.987 1.00 0.00 N ATOM 356 CA ILE A 22 -1.171 -11.524 -10.273 1.00 0.00 C ATOM 357 C ILE A 22 -0.108 -11.047 -11.290 1.00 0.00 C ATOM 358 O ILE A 22 0.190 -11.767 -12.240 1.00 0.00 O ATOM 359 CB ILE A 22 -2.614 -11.346 -10.822 1.00 0.00 C ATOM 360 CG1 ILE A 22 -3.723 -11.613 -9.774 1.00 0.00 C ATOM 361 CG2 ILE A 22 -2.869 -12.216 -12.066 1.00 0.00 C ATOM 362 CD1 ILE A 22 -3.763 -13.034 -9.196 1.00 0.00 C ATOM 0 H ILE A 22 -1.462 -9.902 -8.979 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.000 -12.588 -10.111 1.00 0.00 H new ATOM 0 HB ILE A 22 -2.672 -10.293 -11.096 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -3.597 -10.909 -8.951 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.689 -11.399 -10.231 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -3.889 -12.060 -12.416 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -2.169 -11.938 -12.854 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.730 -13.266 -11.810 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -4.576 -13.110 -8.474 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -3.925 -13.750 -10.002 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -2.816 -13.252 -8.702 1.00 0.00 H new ATOM 374 N THR A 23 0.488 -9.857 -11.098 1.00 0.00 N ATOM 375 CA THR A 23 1.350 -9.207 -12.109 1.00 0.00 C ATOM 376 C THR A 23 2.599 -8.492 -11.580 1.00 0.00 C ATOM 377 O THR A 23 3.506 -8.241 -12.372 1.00 0.00 O ATOM 378 CB THR A 23 0.555 -8.146 -12.892 1.00 0.00 C ATOM 379 OG1 THR A 23 0.100 -7.156 -11.997 1.00 0.00 O ATOM 380 CG2 THR A 23 -0.650 -8.702 -13.654 1.00 0.00 C ATOM 0 H THR A 23 0.388 -9.316 -10.239 1.00 0.00 H new ATOM 0 HA THR A 23 1.684 -10.047 -12.719 1.00 0.00 H new ATOM 0 HB THR A 23 1.240 -7.742 -13.637 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.550 -7.549 -11.378 1.00 0.00 H new ATOM 0 HG21 THR A 23 -1.155 -7.891 -14.178 1.00 0.00 H new ATOM 0 HG22 THR A 23 -0.312 -9.446 -14.376 1.00 0.00 H new ATOM 0 HG23 THR A 23 -1.342 -9.166 -12.951 1.00 0.00 H new ATOM 388 N ASN A 24 2.670 -8.176 -10.280 1.00 0.00 N ATOM 389 CA ASN A 24 3.656 -7.321 -9.597 1.00 0.00 C ATOM 390 C ASN A 24 3.381 -5.808 -9.757 1.00 0.00 C ATOM 391 O ASN A 24 4.108 -5.001 -9.159 1.00 0.00 O ATOM 392 CB ASN A 24 5.123 -7.666 -9.944 1.00 0.00 C ATOM 393 CG ASN A 24 5.467 -9.144 -9.844 1.00 0.00 C ATOM 394 OD1 ASN A 24 5.875 -9.641 -8.807 1.00 0.00 O ATOM 395 ND2 ASN A 24 5.323 -9.874 -10.931 1.00 0.00 N ATOM 0 H ASN A 24 1.982 -8.542 -9.622 1.00 0.00 H new ATOM 0 HA ASN A 24 3.521 -7.555 -8.541 1.00 0.00 H new ATOM 0 HB2 ASN A 24 5.332 -7.326 -10.958 1.00 0.00 H new ATOM 0 HB3 ASN A 24 5.781 -7.108 -9.278 1.00 0.00 H new ATOM 0 HD21 ASN A 24 5.554 -10.867 -10.912 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.981 -9.446 -11.791 1.00 0.00 H new ATOM 402 N ALA A 25 2.341 -5.400 -10.512 1.00 0.00 N ATOM 403 CA ALA A 25 1.964 -3.987 -10.638 1.00 0.00 C ATOM 404 C ALA A 25 1.813 -3.371 -9.237 1.00 0.00 C ATOM 405 O ALA A 25 1.166 -3.962 -8.376 1.00 0.00 O ATOM 406 CB ALA A 25 0.689 -3.859 -11.477 1.00 0.00 C ATOM 0 H ALA A 25 1.748 -6.037 -11.044 1.00 0.00 H new ATOM 0 HA ALA A 25 2.745 -3.432 -11.158 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.416 -2.808 -11.566 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.864 -4.274 -12.470 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -0.121 -4.405 -10.993 1.00 0.00 H new ATOM 412 N SER A 26 2.448 -2.221 -8.990 1.00 0.00 N ATOM 413 CA SER A 26 2.565 -1.663 -7.638 1.00 0.00 C ATOM 414 C SER A 26 2.194 -0.177 -7.568 1.00 0.00 C ATOM 415 O SER A 26 2.453 0.580 -8.502 1.00 0.00 O ATOM 416 CB SER A 26 3.986 -1.927 -7.125 1.00 0.00 C ATOM 417 OG SER A 26 4.223 -3.322 -6.986 1.00 0.00 O ATOM 0 H SER A 26 2.892 -1.655 -9.713 1.00 0.00 H new ATOM 0 HA SER A 26 1.842 -2.161 -6.991 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.712 -1.497 -7.815 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.128 -1.432 -6.164 1.00 0.00 H new ATOM 0 HG SER A 26 4.139 -3.757 -7.860 1.00 0.00 H new ATOM 423 N GLN A 27 1.585 0.226 -6.446 1.00 0.00 N ATOM 424 CA GLN A 27 0.952 1.529 -6.224 1.00 0.00 C ATOM 425 C GLN A 27 1.170 1.991 -4.772 1.00 0.00 C ATOM 426 O GLN A 27 0.784 1.286 -3.843 1.00 0.00 O ATOM 427 CB GLN A 27 -0.553 1.366 -6.530 1.00 0.00 C ATOM 428 CG GLN A 27 -1.368 2.653 -6.355 1.00 0.00 C ATOM 429 CD GLN A 27 -2.873 2.398 -6.448 1.00 0.00 C ATOM 430 OE1 GLN A 27 -3.437 2.226 -7.517 1.00 0.00 O ATOM 431 NE2 GLN A 27 -3.572 2.389 -5.331 1.00 0.00 N ATOM 0 H GLN A 27 1.518 -0.380 -5.628 1.00 0.00 H new ATOM 0 HA GLN A 27 1.390 2.288 -6.873 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.669 1.011 -7.554 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.965 0.596 -5.878 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -1.136 3.100 -5.388 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -1.075 3.374 -7.118 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -3.105 2.532 -4.436 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -4.580 2.239 -5.362 1.00 0.00 H new ATOM 440 N PHE A 28 1.761 3.174 -4.554 1.00 0.00 N ATOM 441 CA PHE A 28 1.930 3.730 -3.199 1.00 0.00 C ATOM 442 C PHE A 28 0.671 4.410 -2.629 1.00 0.00 C ATOM 443 O PHE A 28 0.558 4.552 -1.414 1.00 0.00 O ATOM 444 CB PHE A 28 3.139 4.675 -3.171 1.00 0.00 C ATOM 445 CG PHE A 28 4.467 3.938 -3.161 1.00 0.00 C ATOM 446 CD1 PHE A 28 4.922 3.348 -1.966 1.00 0.00 C ATOM 447 CD2 PHE A 28 5.242 3.825 -4.331 1.00 0.00 C ATOM 448 CE1 PHE A 28 6.148 2.661 -1.935 1.00 0.00 C ATOM 449 CE2 PHE A 28 6.464 3.130 -4.302 1.00 0.00 C ATOM 450 CZ PHE A 28 6.919 2.550 -3.105 1.00 0.00 C ATOM 0 H PHE A 28 2.131 3.767 -5.297 1.00 0.00 H new ATOM 0 HA PHE A 28 2.110 2.882 -2.538 1.00 0.00 H new ATOM 0 HB2 PHE A 28 3.100 5.332 -4.040 1.00 0.00 H new ATOM 0 HB3 PHE A 28 3.076 5.311 -2.288 1.00 0.00 H new ATOM 0 HD1 PHE A 28 4.326 3.424 -1.069 1.00 0.00 H new ATOM 0 HD2 PHE A 28 4.898 4.273 -5.252 1.00 0.00 H new ATOM 0 HE1 PHE A 28 6.497 2.219 -1.013 1.00 0.00 H new ATOM 0 HE2 PHE A 28 7.055 3.042 -5.202 1.00 0.00 H new ATOM 0 HZ PHE A 28 7.860 2.020 -3.084 1.00 0.00 H new ATOM 460 N GLU A 29 -0.293 4.804 -3.469 1.00 0.00 N ATOM 461 CA GLU A 29 -1.611 5.257 -3.009 1.00 0.00 C ATOM 462 C GLU A 29 -2.358 4.098 -2.326 1.00 0.00 C ATOM 463 O GLU A 29 -2.474 3.019 -2.908 1.00 0.00 O ATOM 464 CB GLU A 29 -2.409 5.802 -4.207 1.00 0.00 C ATOM 465 CG GLU A 29 -3.803 6.342 -3.831 1.00 0.00 C ATOM 466 CD GLU A 29 -4.918 5.656 -4.629 1.00 0.00 C ATOM 467 OE1 GLU A 29 -5.214 6.105 -5.760 1.00 0.00 O ATOM 468 OE2 GLU A 29 -5.531 4.680 -4.131 1.00 0.00 O ATOM 0 H GLU A 29 -0.182 4.818 -4.483 1.00 0.00 H new ATOM 0 HA GLU A 29 -1.491 6.056 -2.277 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -1.836 6.599 -4.681 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -2.524 5.009 -4.946 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -3.975 6.192 -2.765 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -3.836 7.417 -4.011 1.00 0.00 H new ATOM 475 N ARG A 30 -2.884 4.322 -1.111 1.00 0.00 N ATOM 476 CA ARG A 30 -3.767 3.375 -0.420 1.00 0.00 C ATOM 477 C ARG A 30 -5.210 3.501 -0.958 1.00 0.00 C ATOM 478 O ARG A 30 -5.874 4.503 -0.669 1.00 0.00 O ATOM 479 CB ARG A 30 -3.680 3.595 1.104 1.00 0.00 C ATOM 480 CG ARG A 30 -4.428 2.518 1.924 1.00 0.00 C ATOM 481 CD ARG A 30 -5.484 3.077 2.888 1.00 0.00 C ATOM 482 NE ARG A 30 -6.539 3.763 2.132 1.00 0.00 N ATOM 483 CZ ARG A 30 -6.975 5.001 2.293 1.00 0.00 C ATOM 484 NH1 ARG A 30 -6.935 5.613 3.454 1.00 0.00 N ATOM 485 NH2 ARG A 30 -7.430 5.645 1.251 1.00 0.00 N ATOM 0 H ARG A 30 -2.705 5.173 -0.578 1.00 0.00 H new ATOM 0 HA ARG A 30 -3.443 2.353 -0.619 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.632 3.606 1.403 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.090 4.575 1.346 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -4.912 1.825 1.236 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -3.700 1.943 2.496 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -5.915 2.268 3.478 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -5.018 3.770 3.589 1.00 0.00 H new ATOM 0 HE ARG A 30 -6.989 3.220 1.395 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -6.558 5.133 4.271 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -7.281 6.569 3.539 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -7.444 5.192 0.337 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -7.772 6.601 1.351 1.00 0.00 H new ATOM 499 N PRO A 31 -5.740 2.504 -1.690 1.00 0.00 N ATOM 500 CA PRO A 31 -7.126 2.492 -2.147 1.00 0.00 C ATOM 501 C PRO A 31 -8.079 2.086 -1.001 1.00 0.00 C ATOM 502 O PRO A 31 -7.725 2.146 0.180 1.00 0.00 O ATOM 503 CB PRO A 31 -7.110 1.506 -3.320 1.00 0.00 C ATOM 504 CG PRO A 31 -6.151 0.438 -2.813 1.00 0.00 C ATOM 505 CD PRO A 31 -5.103 1.248 -2.060 1.00 0.00 C ATOM 0 HA PRO A 31 -7.499 3.467 -2.461 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -8.100 1.101 -3.528 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -6.756 1.970 -4.240 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -6.652 -0.278 -2.162 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -5.710 -0.130 -3.632 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -4.760 0.712 -1.175 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -4.228 1.426 -2.685 1.00 0.00 H new ATOM 513 N SER A 32 -9.312 1.700 -1.344 1.00 0.00 N ATOM 514 CA SER A 32 -10.340 1.212 -0.419 1.00 0.00 C ATOM 515 C SER A 32 -10.015 -0.191 0.140 1.00 0.00 C ATOM 516 O SER A 32 -10.543 -1.186 -0.369 1.00 0.00 O ATOM 517 CB SER A 32 -11.700 1.216 -1.141 1.00 0.00 C ATOM 518 OG SER A 32 -11.702 0.212 -2.145 1.00 0.00 O ATOM 0 H SER A 32 -9.634 1.720 -2.312 1.00 0.00 H new ATOM 0 HA SER A 32 -10.373 1.880 0.442 1.00 0.00 H new ATOM 0 HB2 SER A 32 -12.504 1.034 -0.428 1.00 0.00 H new ATOM 0 HB3 SER A 32 -11.885 2.193 -1.587 1.00 0.00 H new ATOM 0 HG SER A 32 -11.583 -0.667 -1.729 1.00 0.00 H new ATOM 524 N GLY A 33 -9.161 -0.271 1.167 1.00 0.00 N ATOM 525 CA GLY A 33 -8.870 -1.518 1.887 1.00 0.00 C ATOM 526 C GLY A 33 -7.508 -1.518 2.554 1.00 0.00 C ATOM 527 O GLY A 33 -6.519 -1.894 1.891 1.00 0.00 O ATOM 528 OXT GLY A 33 -7.417 -1.162 3.746 1.00 0.00 O ATOM 0 H GLY A 33 -8.648 0.534 1.525 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -9.638 -1.681 2.643 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -8.926 -2.354 1.190 1.00 0.00 H new TER 532 GLY A 33