USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=11 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 1 LYS NZ :NH3+ 155:sc= 3.21 (180deg=0.156) USER MOD Set 1.2: A 32 SER OG : rot -66:sc= 2.27 USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 176:sc= 1.1 (180deg=0.925) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 67:sc= 2.17 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 159:sc= 1.02 USER MOD Single : A 20 ASN : amide:sc= 2.86 K(o=2.9,f=-9!) USER MOD Single : A 21 HIS : no HD1:sc= -0.255 X(o=-0.26,f=-0.58) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.0715 USER MOD Single : A 24 ASN : amide:sc= 1 K(o=1,f=-0.12) USER MOD Single : A 26 SER OG : rot 37:sc= 0.0765 USER MOD Single : A 27 GLN : amide:sc= 0.455 K(o=0.45,f=-10!) USER MOD Single : A 101 NAG O3 : rot 21:sc= 1.01 USER MOD Single : A 101 NAG O4 : rot -76:sc= 0.201 USER MOD Single : A 101 NAG O6 : rot 34:sc= 0.00192 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -11.533 -6.602 2.176 1.00 0.00 N ATOM 2 CA LYS A 1 -10.944 -5.308 2.601 1.00 0.00 C ATOM 3 C LYS A 1 -10.246 -4.658 1.415 1.00 0.00 C ATOM 4 O LYS A 1 -10.847 -3.798 0.787 1.00 0.00 O ATOM 5 CB LYS A 1 -10.047 -5.452 3.849 1.00 0.00 C ATOM 6 CG LYS A 1 -9.412 -4.133 4.338 1.00 0.00 C ATOM 7 CD LYS A 1 -10.451 -3.051 4.676 1.00 0.00 C ATOM 8 CE LYS A 1 -9.832 -1.793 5.301 1.00 0.00 C ATOM 9 NZ LYS A 1 -8.931 -1.088 4.363 1.00 0.00 N ATOM 0 H1 LYS A 1 -12.011 -7.048 2.985 1.00 0.00 H new ATOM 0 H2 LYS A 1 -12.222 -6.436 1.415 1.00 0.00 H new ATOM 0 H3 LYS A 1 -10.779 -7.229 1.830 1.00 0.00 H new ATOM 0 HA LYS A 1 -11.743 -4.639 2.921 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -10.639 -5.877 4.659 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -9.251 -6.163 3.628 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -8.806 -4.334 5.221 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -8.739 -3.754 3.569 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -10.985 -2.772 3.767 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -11.188 -3.466 5.364 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -10.627 -1.117 5.616 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -9.276 -2.070 6.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -8.873 -0.084 4.626 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -7.983 -1.513 4.407 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -9.303 -1.171 3.395 1.00 0.00 H new ATOM 25 N LEU A 2 -9.024 -5.091 1.088 1.00 0.00 N ATOM 26 CA LEU A 2 -8.350 -4.698 -0.149 1.00 0.00 C ATOM 27 C LEU A 2 -9.083 -5.318 -1.369 1.00 0.00 C ATOM 28 O LEU A 2 -9.814 -6.299 -1.188 1.00 0.00 O ATOM 29 CB LEU A 2 -6.879 -5.157 -0.081 1.00 0.00 C ATOM 30 CG LEU A 2 -6.103 -4.718 1.181 1.00 0.00 C ATOM 31 CD1 LEU A 2 -4.708 -5.334 1.154 1.00 0.00 C ATOM 32 CD2 LEU A 2 -5.972 -3.199 1.316 1.00 0.00 C ATOM 0 H LEU A 2 -8.477 -5.722 1.673 1.00 0.00 H new ATOM 0 HA LEU A 2 -8.373 -3.615 -0.266 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -6.853 -6.245 -0.142 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -6.357 -4.776 -0.958 1.00 0.00 H new ATOM 0 HG LEU A 2 -6.676 -5.068 2.040 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -4.157 -5.027 2.043 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -4.790 -6.421 1.136 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -4.178 -4.996 0.264 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -5.417 -2.961 2.223 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -5.441 -2.801 0.451 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -6.964 -2.752 1.370 1.00 0.00 H new ATOM 44 N PRO A 3 -8.924 -4.775 -2.595 1.00 0.00 N ATOM 45 CA PRO A 3 -9.570 -5.302 -3.804 1.00 0.00 C ATOM 46 C PRO A 3 -9.063 -6.705 -4.224 1.00 0.00 C ATOM 47 O PRO A 3 -8.050 -7.175 -3.701 1.00 0.00 O ATOM 48 CB PRO A 3 -9.317 -4.255 -4.903 1.00 0.00 C ATOM 49 CG PRO A 3 -8.866 -3.001 -4.165 1.00 0.00 C ATOM 50 CD PRO A 3 -8.211 -3.546 -2.901 1.00 0.00 C ATOM 0 HA PRO A 3 -10.633 -5.455 -3.619 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -8.554 -4.596 -5.603 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.221 -4.067 -5.483 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -8.165 -2.416 -4.760 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -9.707 -2.349 -3.931 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.150 -3.737 -3.060 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.287 -2.833 -2.080 1.00 0.00 H new ATOM 58 N PRO A 4 -9.716 -7.367 -5.208 1.00 0.00 N ATOM 59 CA PRO A 4 -9.376 -8.708 -5.699 1.00 0.00 C ATOM 60 C PRO A 4 -7.877 -8.980 -5.913 1.00 0.00 C ATOM 61 O PRO A 4 -7.247 -8.454 -6.834 1.00 0.00 O ATOM 62 CB PRO A 4 -10.197 -8.900 -6.978 1.00 0.00 C ATOM 63 CG PRO A 4 -11.454 -8.087 -6.685 1.00 0.00 C ATOM 64 CD PRO A 4 -10.909 -6.893 -5.903 1.00 0.00 C ATOM 0 HA PRO A 4 -9.624 -9.441 -4.932 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -9.670 -8.531 -7.858 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -10.426 -9.950 -7.160 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -11.957 -7.776 -7.600 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -12.177 -8.657 -6.102 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -10.667 -6.068 -6.573 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -11.650 -6.522 -5.195 1.00 0.00 H new ATOM 72 N GLY A 5 -7.309 -9.817 -5.038 1.00 0.00 N ATOM 73 CA GLY A 5 -5.916 -10.257 -5.103 1.00 0.00 C ATOM 74 C GLY A 5 -4.893 -9.286 -4.509 1.00 0.00 C ATOM 75 O GLY A 5 -3.707 -9.592 -4.568 1.00 0.00 O ATOM 0 H GLY A 5 -7.818 -10.215 -4.249 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.830 -11.212 -4.584 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.658 -10.437 -6.147 1.00 0.00 H new ATOM 79 N TRP A 6 -5.305 -8.131 -3.967 1.00 0.00 N ATOM 80 CA TRP A 6 -4.386 -7.160 -3.376 1.00 0.00 C ATOM 81 C TRP A 6 -4.081 -7.460 -1.904 1.00 0.00 C ATOM 82 O TRP A 6 -4.946 -7.877 -1.136 1.00 0.00 O ATOM 83 CB TRP A 6 -4.955 -5.750 -3.542 1.00 0.00 C ATOM 84 CG TRP A 6 -4.941 -5.227 -4.945 1.00 0.00 C ATOM 85 CD1 TRP A 6 -5.919 -5.410 -5.858 1.00 0.00 C ATOM 86 CD2 TRP A 6 -3.894 -4.473 -5.631 1.00 0.00 C ATOM 87 NE1 TRP A 6 -5.582 -4.780 -7.039 1.00 0.00 N ATOM 88 CE2 TRP A 6 -4.333 -4.200 -6.962 1.00 0.00 C ATOM 89 CE3 TRP A 6 -2.607 -4.019 -5.277 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -3.540 -3.509 -7.891 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -1.799 -3.328 -6.202 1.00 0.00 C ATOM 92 CH2 TRP A 6 -2.263 -3.071 -7.504 1.00 0.00 C ATOM 0 H TRP A 6 -6.284 -7.848 -3.928 1.00 0.00 H new ATOM 0 HA TRP A 6 -3.436 -7.233 -3.906 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.982 -5.743 -3.177 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.387 -5.068 -2.909 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -6.829 -5.966 -5.689 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -6.181 -4.747 -7.864 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -2.234 -4.204 -4.280 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -3.906 -3.317 -8.889 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.815 -2.993 -5.908 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -1.638 -2.538 -8.205 1.00 0.00 H new ATOM 103 N GLU A 7 -2.837 -7.181 -1.518 1.00 0.00 N ATOM 104 CA GLU A 7 -2.244 -7.438 -0.208 1.00 0.00 C ATOM 105 C GLU A 7 -1.337 -6.262 0.205 1.00 0.00 C ATOM 106 O GLU A 7 -0.821 -5.561 -0.663 1.00 0.00 O ATOM 107 CB GLU A 7 -1.467 -8.767 -0.304 1.00 0.00 C ATOM 108 CG GLU A 7 -2.070 -9.841 0.609 1.00 0.00 C ATOM 109 CD GLU A 7 -1.600 -9.626 2.044 1.00 0.00 C ATOM 110 OE1 GLU A 7 -1.847 -8.525 2.593 1.00 0.00 O ATOM 111 OE2 GLU A 7 -0.830 -10.492 2.530 1.00 0.00 O ATOM 0 H GLU A 7 -2.173 -6.740 -2.155 1.00 0.00 H new ATOM 0 HA GLU A 7 -3.010 -7.524 0.563 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -1.474 -9.120 -1.335 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.425 -8.600 -0.031 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -3.158 -9.800 0.564 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -1.774 -10.832 0.265 1.00 0.00 H new ATOM 118 N LYS A 8 -1.126 -6.025 1.509 1.00 0.00 N ATOM 119 CA LYS A 8 -0.354 -4.869 2.024 1.00 0.00 C ATOM 120 C LYS A 8 1.074 -5.268 2.400 1.00 0.00 C ATOM 121 O LYS A 8 1.275 -6.233 3.136 1.00 0.00 O ATOM 122 CB LYS A 8 -1.132 -4.163 3.138 1.00 0.00 C ATOM 123 CG LYS A 8 -1.297 -4.924 4.461 1.00 0.00 C ATOM 124 CD LYS A 8 -2.195 -4.134 5.431 1.00 0.00 C ATOM 125 CE LYS A 8 -3.667 -4.100 4.985 1.00 0.00 C ATOM 126 NZ LYS A 8 -4.390 -2.954 5.580 1.00 0.00 N ATOM 0 H LYS A 8 -1.486 -6.631 2.246 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.233 -4.133 1.229 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.635 -3.216 3.351 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.125 -3.923 2.758 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.732 -5.905 4.271 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.320 -5.091 4.915 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.131 -4.580 6.424 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.822 -3.113 5.515 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.717 -4.038 3.898 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.157 -5.030 5.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -5.360 -2.923 5.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.422 -3.062 6.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.898 -2.070 5.339 1.00 0.00 H new ATOM 140 N ARG A 9 2.089 -4.546 1.913 1.00 0.00 N ATOM 141 CA ARG A 9 3.511 -4.956 2.006 1.00 0.00 C ATOM 142 C ARG A 9 4.376 -3.811 2.514 1.00 0.00 C ATOM 143 O ARG A 9 3.881 -2.705 2.645 1.00 0.00 O ATOM 144 CB ARG A 9 4.046 -5.367 0.616 1.00 0.00 C ATOM 145 CG ARG A 9 3.326 -6.414 -0.243 1.00 0.00 C ATOM 146 CD ARG A 9 3.326 -7.869 0.255 1.00 0.00 C ATOM 147 NE ARG A 9 2.576 -8.043 1.507 1.00 0.00 N ATOM 148 CZ ARG A 9 1.808 -9.035 1.933 1.00 0.00 C ATOM 149 NH1 ARG A 9 1.567 -10.140 1.276 1.00 0.00 N ATOM 150 NH2 ARG A 9 1.183 -8.892 3.068 1.00 0.00 N ATOM 0 H ARG A 9 1.955 -3.653 1.438 1.00 0.00 H new ATOM 0 HA ARG A 9 3.560 -5.796 2.699 1.00 0.00 H new ATOM 0 HB2 ARG A 9 4.109 -4.457 0.019 1.00 0.00 H new ATOM 0 HB3 ARG A 9 5.066 -5.724 0.762 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.289 -6.099 -0.357 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.775 -6.399 -1.236 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.895 -8.511 -0.513 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.355 -8.197 0.405 1.00 0.00 H new ATOM 0 HE ARG A 9 2.662 -7.265 2.161 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.985 -10.289 0.358 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.961 -10.853 1.682 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.292 -8.032 3.605 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.585 -9.640 3.419 1.00 0.00 H new ATOM 164 N MET A 10 5.679 -4.053 2.686 1.00 0.00 N ATOM 165 CA MET A 10 6.664 -3.152 3.288 1.00 0.00 C ATOM 166 C MET A 10 8.036 -3.535 2.704 1.00 0.00 C ATOM 167 O MET A 10 8.457 -4.686 2.809 1.00 0.00 O ATOM 168 CB MET A 10 6.708 -3.377 4.812 1.00 0.00 C ATOM 169 CG MET A 10 7.595 -2.328 5.494 1.00 0.00 C ATOM 170 SD MET A 10 7.707 -2.473 7.297 1.00 0.00 S ATOM 171 CE MET A 10 6.097 -1.804 7.789 1.00 0.00 C ATOM 0 H MET A 10 6.098 -4.935 2.391 1.00 0.00 H new ATOM 0 HA MET A 10 6.410 -2.112 3.084 1.00 0.00 H new ATOM 0 HB2 MET A 10 5.699 -3.327 5.220 1.00 0.00 H new ATOM 0 HB3 MET A 10 7.089 -4.376 5.025 1.00 0.00 H new ATOM 0 HG2 MET A 10 8.599 -2.397 5.076 1.00 0.00 H new ATOM 0 HG3 MET A 10 7.214 -1.337 5.247 1.00 0.00 H new ATOM 0 HE1 MET A 10 6.011 -1.825 8.875 1.00 0.00 H new ATOM 0 HE2 MET A 10 6.007 -0.776 7.438 1.00 0.00 H new ATOM 0 HE3 MET A 10 5.303 -2.408 7.350 1.00 0.00 H new ATOM 181 N PHE A 11 8.710 -2.592 2.045 1.00 0.00 N ATOM 182 CA PHE A 11 10.069 -2.745 1.530 1.00 0.00 C ATOM 183 C PHE A 11 11.094 -2.857 2.671 1.00 0.00 C ATOM 184 O PHE A 11 10.842 -2.408 3.788 1.00 0.00 O ATOM 185 CB PHE A 11 10.389 -1.549 0.627 1.00 0.00 C ATOM 186 CG PHE A 11 9.724 -1.602 -0.734 1.00 0.00 C ATOM 187 CD1 PHE A 11 10.137 -2.578 -1.663 1.00 0.00 C ATOM 188 CD2 PHE A 11 8.748 -0.654 -1.105 1.00 0.00 C ATOM 189 CE1 PHE A 11 9.604 -2.591 -2.963 1.00 0.00 C ATOM 190 CE2 PHE A 11 8.222 -0.667 -2.409 1.00 0.00 C ATOM 191 CZ PHE A 11 8.655 -1.626 -3.339 1.00 0.00 C ATOM 0 H PHE A 11 8.312 -1.673 1.850 1.00 0.00 H new ATOM 0 HA PHE A 11 10.131 -3.669 0.955 1.00 0.00 H new ATOM 0 HB2 PHE A 11 10.082 -0.634 1.133 1.00 0.00 H new ATOM 0 HB3 PHE A 11 11.469 -1.491 0.489 1.00 0.00 H new ATOM 0 HD1 PHE A 11 10.867 -3.320 -1.374 1.00 0.00 H new ATOM 0 HD2 PHE A 11 8.406 0.079 -0.390 1.00 0.00 H new ATOM 0 HE1 PHE A 11 9.923 -3.341 -3.671 1.00 0.00 H new ATOM 0 HE2 PHE A 11 7.481 0.064 -2.697 1.00 0.00 H new ATOM 0 HZ PHE A 11 8.258 -1.622 -4.343 1.00 0.00 H new ATOM 201 N ALA A 12 12.296 -3.367 2.372 1.00 0.00 N ATOM 202 CA ALA A 12 13.382 -3.539 3.347 1.00 0.00 C ATOM 203 C ALA A 12 13.897 -2.229 3.986 1.00 0.00 C ATOM 204 O ALA A 12 14.624 -2.274 4.974 1.00 0.00 O ATOM 205 CB ALA A 12 14.523 -4.297 2.659 1.00 0.00 C ATOM 0 H ALA A 12 12.545 -3.676 1.433 1.00 0.00 H new ATOM 0 HA ALA A 12 12.976 -4.103 4.186 1.00 0.00 H new ATOM 0 HB1 ALA A 12 15.343 -4.438 3.363 1.00 0.00 H new ATOM 0 HB2 ALA A 12 14.163 -5.269 2.322 1.00 0.00 H new ATOM 0 HB3 ALA A 12 14.875 -3.724 1.801 1.00 0.00 H new ATOM 211 N ASN A 13 13.504 -1.068 3.449 1.00 0.00 N ATOM 212 CA ASN A 13 13.747 0.261 4.020 1.00 0.00 C ATOM 213 C ASN A 13 12.582 0.767 4.911 1.00 0.00 C ATOM 214 O ASN A 13 12.652 1.886 5.411 1.00 0.00 O ATOM 215 CB ASN A 13 14.063 1.227 2.855 1.00 0.00 C ATOM 216 CG ASN A 13 12.927 1.350 1.845 1.00 0.00 C ATOM 217 OD1 ASN A 13 11.776 1.077 2.179 1.00 0.00 O ATOM 218 ND2 ASN A 13 13.231 1.710 0.600 1.00 0.00 N ATOM 0 H ASN A 13 12.988 -1.028 2.570 1.00 0.00 H new ATOM 0 HA ASN A 13 14.598 0.207 4.699 1.00 0.00 H new ATOM 0 HB2 ASN A 13 14.286 2.213 3.261 1.00 0.00 H new ATOM 0 HB3 ASN A 13 14.961 0.883 2.341 1.00 0.00 H new ATOM 0 HD22 ASN A 13 14.196 1.930 0.354 1.00 0.00 H new ATOM 224 N GLY A 14 11.508 -0.022 5.080 1.00 0.00 N ATOM 225 CA GLY A 14 10.310 0.332 5.849 1.00 0.00 C ATOM 226 C GLY A 14 9.169 0.960 5.034 1.00 0.00 C ATOM 227 O GLY A 14 8.234 1.489 5.628 1.00 0.00 O ATOM 0 H GLY A 14 11.451 -0.954 4.670 1.00 0.00 H new ATOM 0 HA2 GLY A 14 9.933 -0.566 6.338 1.00 0.00 H new ATOM 0 HA3 GLY A 14 10.597 1.028 6.638 1.00 0.00 H new ATOM 231 N THR A 15 9.216 0.933 3.693 1.00 0.00 N ATOM 232 CA THR A 15 8.279 1.695 2.846 1.00 0.00 C ATOM 233 C THR A 15 7.129 0.791 2.454 1.00 0.00 C ATOM 234 O THR A 15 7.368 -0.202 1.774 1.00 0.00 O ATOM 235 CB THR A 15 8.980 2.227 1.589 1.00 0.00 C ATOM 236 OG1 THR A 15 10.097 2.976 1.989 1.00 0.00 O ATOM 237 CG2 THR A 15 8.112 3.112 0.692 1.00 0.00 C ATOM 0 H THR A 15 9.898 0.387 3.166 1.00 0.00 H new ATOM 0 HA THR A 15 7.907 2.551 3.409 1.00 0.00 H new ATOM 0 HB THR A 15 9.241 1.351 0.996 1.00 0.00 H new ATOM 0 HG1 THR A 15 10.759 2.382 2.401 1.00 0.00 H new ATOM 0 HG21 THR A 15 8.694 3.439 -0.169 1.00 0.00 H new ATOM 0 HG22 THR A 15 7.246 2.545 0.351 1.00 0.00 H new ATOM 0 HG23 THR A 15 7.777 3.983 1.255 1.00 0.00 H new ATOM 245 N VAL A 16 5.889 1.116 2.826 1.00 0.00 N ATOM 246 CA VAL A 16 4.779 0.209 2.510 1.00 0.00 C ATOM 247 C VAL A 16 4.094 0.596 1.212 1.00 0.00 C ATOM 248 O VAL A 16 4.149 1.730 0.739 1.00 0.00 O ATOM 249 CB VAL A 16 3.738 0.051 3.637 1.00 0.00 C ATOM 250 CG1 VAL A 16 4.309 -0.552 4.919 1.00 0.00 C ATOM 251 CG2 VAL A 16 3.049 1.345 3.961 1.00 0.00 C ATOM 0 H VAL A 16 5.631 1.966 3.327 1.00 0.00 H new ATOM 0 HA VAL A 16 5.248 -0.768 2.395 1.00 0.00 H new ATOM 0 HB VAL A 16 3.009 -0.653 3.236 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.519 -0.633 5.666 1.00 0.00 H new ATOM 0 HG12 VAL A 16 4.711 -1.543 4.707 1.00 0.00 H new ATOM 0 HG13 VAL A 16 5.104 0.089 5.300 1.00 0.00 H new ATOM 0 HG21 VAL A 16 2.326 1.182 4.760 1.00 0.00 H new ATOM 0 HG22 VAL A 16 3.787 2.079 4.284 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.533 1.714 3.075 1.00 0.00 H new ATOM 261 N TYR A 17 3.475 -0.426 0.641 1.00 0.00 N ATOM 262 CA TYR A 17 2.786 -0.422 -0.633 1.00 0.00 C ATOM 263 C TYR A 17 1.732 -1.528 -0.593 1.00 0.00 C ATOM 264 O TYR A 17 1.634 -2.286 0.376 1.00 0.00 O ATOM 265 CB TYR A 17 3.816 -0.659 -1.759 1.00 0.00 C ATOM 266 CG TYR A 17 4.602 -1.961 -1.684 1.00 0.00 C ATOM 267 CD1 TYR A 17 5.732 -2.014 -0.847 1.00 0.00 C ATOM 268 CD2 TYR A 17 4.253 -3.087 -2.463 1.00 0.00 C ATOM 269 CE1 TYR A 17 6.538 -3.162 -0.803 1.00 0.00 C ATOM 270 CE2 TYR A 17 5.060 -4.245 -2.436 1.00 0.00 C ATOM 271 CZ TYR A 17 6.217 -4.273 -1.616 1.00 0.00 C ATOM 272 OH TYR A 17 6.995 -5.387 -1.567 1.00 0.00 O ATOM 0 H TYR A 17 3.441 -1.341 1.090 1.00 0.00 H new ATOM 0 HA TYR A 17 2.295 0.532 -0.825 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.293 -0.629 -2.715 1.00 0.00 H new ATOM 0 HB3 TYR A 17 4.524 0.170 -1.757 1.00 0.00 H new ATOM 0 HD1 TYR A 17 5.982 -1.162 -0.232 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.367 -3.062 -3.080 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.399 -3.196 -0.152 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.798 -5.104 -3.036 1.00 0.00 H new ATOM 0 HH TYR A 17 6.641 -6.061 -2.184 1.00 0.00 H new ATOM 282 N TYR A 18 0.997 -1.664 -1.687 1.00 0.00 N ATOM 283 CA TYR A 18 0.067 -2.753 -1.912 1.00 0.00 C ATOM 284 C TYR A 18 0.492 -3.525 -3.148 1.00 0.00 C ATOM 285 O TYR A 18 0.963 -2.948 -4.126 1.00 0.00 O ATOM 286 CB TYR A 18 -1.360 -2.211 -1.997 1.00 0.00 C ATOM 287 CG TYR A 18 -1.726 -1.506 -0.713 1.00 0.00 C ATOM 288 CD1 TYR A 18 -1.324 -0.169 -0.523 1.00 0.00 C ATOM 289 CD2 TYR A 18 -2.327 -2.222 0.338 1.00 0.00 C ATOM 290 CE1 TYR A 18 -1.489 0.443 0.728 1.00 0.00 C ATOM 291 CE2 TYR A 18 -2.577 -1.571 1.559 1.00 0.00 C ATOM 292 CZ TYR A 18 -2.149 -0.244 1.767 1.00 0.00 C ATOM 293 OH TYR A 18 -2.381 0.372 2.956 1.00 0.00 O ATOM 0 H TYR A 18 1.034 -1.001 -2.461 1.00 0.00 H new ATOM 0 HA TYR A 18 0.081 -3.452 -1.076 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.446 -1.521 -2.837 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -2.057 -3.028 -2.183 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -0.888 0.385 -1.341 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -2.594 -3.261 0.209 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -1.110 1.441 0.895 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.102 -2.093 2.345 1.00 0.00 H new ATOM 0 HH TYR A 18 -3.110 -0.086 3.425 1.00 0.00 H new ATOM 303 N PHE A 19 0.346 -4.841 -3.068 1.00 0.00 N ATOM 304 CA PHE A 19 0.814 -5.814 -4.040 1.00 0.00 C ATOM 305 C PHE A 19 -0.335 -6.723 -4.450 1.00 0.00 C ATOM 306 O PHE A 19 -1.000 -7.288 -3.584 1.00 0.00 O ATOM 307 CB PHE A 19 1.927 -6.630 -3.389 1.00 0.00 C ATOM 308 CG PHE A 19 2.605 -7.594 -4.333 1.00 0.00 C ATOM 309 CD1 PHE A 19 3.641 -7.120 -5.153 1.00 0.00 C ATOM 310 CD2 PHE A 19 2.206 -8.943 -4.406 1.00 0.00 C ATOM 311 CE1 PHE A 19 4.278 -7.985 -6.053 1.00 0.00 C ATOM 312 CE2 PHE A 19 2.848 -9.811 -5.306 1.00 0.00 C ATOM 313 CZ PHE A 19 3.874 -9.330 -6.138 1.00 0.00 C ATOM 0 H PHE A 19 -0.129 -5.280 -2.279 1.00 0.00 H new ATOM 0 HA PHE A 19 1.190 -5.314 -4.933 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.674 -5.949 -2.981 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.513 -7.188 -2.550 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.948 -6.086 -5.090 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.411 -9.309 -3.773 1.00 0.00 H new ATOM 0 HE1 PHE A 19 5.078 -7.620 -6.680 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.553 -10.849 -5.358 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.353 -9.994 -6.843 1.00 0.00 H new ATOM 323 N ASN A 20 -0.568 -6.882 -5.750 1.00 0.00 N ATOM 324 CA ASN A 20 -1.537 -7.843 -6.244 1.00 0.00 C ATOM 325 C ASN A 20 -0.870 -9.208 -6.446 1.00 0.00 C ATOM 326 O ASN A 20 -0.124 -9.405 -7.403 1.00 0.00 O ATOM 327 CB ASN A 20 -2.216 -7.321 -7.507 1.00 0.00 C ATOM 328 CG ASN A 20 -3.436 -8.179 -7.796 1.00 0.00 C ATOM 329 OD1 ASN A 20 -3.316 -9.332 -8.187 1.00 0.00 O ATOM 330 ND2 ASN A 20 -4.618 -7.667 -7.520 1.00 0.00 N ATOM 0 H ASN A 20 -0.093 -6.352 -6.481 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.325 -7.979 -5.503 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.509 -6.280 -7.375 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.524 -7.353 -8.349 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -5.458 -8.235 -7.631 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.693 -6.703 -7.195 1.00 0.00 H new ATOM 337 N HIS A 21 -1.138 -10.164 -5.555 1.00 0.00 N ATOM 338 CA HIS A 21 -0.549 -11.504 -5.627 1.00 0.00 C ATOM 339 C HIS A 21 -1.171 -12.413 -6.703 1.00 0.00 C ATOM 340 O HIS A 21 -0.799 -13.581 -6.780 1.00 0.00 O ATOM 341 CB HIS A 21 -0.538 -12.134 -4.227 1.00 0.00 C ATOM 342 CG HIS A 21 -1.900 -12.346 -3.619 1.00 0.00 C ATOM 343 ND1 HIS A 21 -2.387 -11.643 -2.521 1.00 0.00 N ATOM 344 CD2 HIS A 21 -2.843 -13.241 -4.034 1.00 0.00 C ATOM 345 CE1 HIS A 21 -3.620 -12.115 -2.301 1.00 0.00 C ATOM 346 NE2 HIS A 21 -3.923 -13.079 -3.192 1.00 0.00 N ATOM 0 H HIS A 21 -1.768 -10.032 -4.764 1.00 0.00 H new ATOM 0 HA HIS A 21 0.481 -11.393 -5.965 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -0.026 -13.095 -4.280 1.00 0.00 H new ATOM 0 HB3 HIS A 21 0.046 -11.498 -3.562 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -2.760 -13.936 -4.856 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -4.280 -11.771 -1.518 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -4.799 -13.599 -3.236 1.00 0.00 H new ATOM 354 N ILE A 22 -2.085 -11.900 -7.540 1.00 0.00 N ATOM 355 CA ILE A 22 -2.595 -12.595 -8.732 1.00 0.00 C ATOM 356 C ILE A 22 -1.916 -12.047 -10.003 1.00 0.00 C ATOM 357 O ILE A 22 -1.587 -12.829 -10.892 1.00 0.00 O ATOM 358 CB ILE A 22 -4.143 -12.520 -8.800 1.00 0.00 C ATOM 359 CG1 ILE A 22 -4.778 -13.059 -7.493 1.00 0.00 C ATOM 360 CG2 ILE A 22 -4.665 -13.303 -10.021 1.00 0.00 C ATOM 361 CD1 ILE A 22 -6.311 -12.989 -7.446 1.00 0.00 C ATOM 0 H ILE A 22 -2.497 -10.977 -7.406 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.341 -13.653 -8.662 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.432 -11.475 -8.910 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.471 -14.096 -7.357 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.376 -12.495 -6.651 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.753 -13.241 -10.055 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -4.248 -12.875 -10.933 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -4.363 -14.347 -9.940 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.664 -13.388 -6.495 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.631 -11.952 -7.546 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.727 -13.578 -8.263 1.00 0.00 H new ATOM 373 N THR A 23 -1.670 -10.729 -10.089 1.00 0.00 N ATOM 374 CA THR A 23 -1.089 -10.083 -11.284 1.00 0.00 C ATOM 375 C THR A 23 0.373 -9.647 -11.139 1.00 0.00 C ATOM 376 O THR A 23 0.969 -9.227 -12.129 1.00 0.00 O ATOM 377 CB THR A 23 -1.905 -8.853 -11.716 1.00 0.00 C ATOM 378 OG1 THR A 23 -1.731 -7.803 -10.791 1.00 0.00 O ATOM 379 CG2 THR A 23 -3.404 -9.129 -11.856 1.00 0.00 C ATOM 0 H THR A 23 -1.868 -10.077 -9.330 1.00 0.00 H new ATOM 0 HA THR A 23 -1.126 -10.868 -12.039 1.00 0.00 H new ATOM 0 HB THR A 23 -1.526 -8.579 -12.701 1.00 0.00 H new ATOM 0 HG1 THR A 23 -2.254 -7.025 -11.077 1.00 0.00 H new ATOM 0 HG21 THR A 23 -3.915 -8.216 -12.163 1.00 0.00 H new ATOM 0 HG22 THR A 23 -3.563 -9.904 -12.606 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.803 -9.464 -10.899 1.00 0.00 H new ATOM 387 N ASN A 24 0.952 -9.704 -9.931 1.00 0.00 N ATOM 388 CA ASN A 24 2.259 -9.145 -9.577 1.00 0.00 C ATOM 389 C ASN A 24 2.330 -7.601 -9.690 1.00 0.00 C ATOM 390 O ASN A 24 3.423 -7.034 -9.606 1.00 0.00 O ATOM 391 CB ASN A 24 3.367 -9.910 -10.342 1.00 0.00 C ATOM 392 CG ASN A 24 4.694 -10.006 -9.602 1.00 0.00 C ATOM 393 OD1 ASN A 24 5.147 -11.079 -9.241 1.00 0.00 O ATOM 394 ND2 ASN A 24 5.352 -8.897 -9.344 1.00 0.00 N ATOM 0 H ASN A 24 0.499 -10.162 -9.140 1.00 0.00 H new ATOM 0 HA ASN A 24 2.431 -9.304 -8.513 1.00 0.00 H new ATOM 0 HB2 ASN A 24 3.012 -10.918 -10.558 1.00 0.00 H new ATOM 0 HB3 ASN A 24 3.535 -9.419 -11.300 1.00 0.00 H new ATOM 0 HD21 ASN A 24 6.240 -8.935 -8.843 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.975 -7.998 -9.645 1.00 0.00 H new ATOM 401 N ALA A 25 1.201 -6.896 -9.871 1.00 0.00 N ATOM 402 CA ALA A 25 1.188 -5.431 -9.803 1.00 0.00 C ATOM 403 C ALA A 25 1.530 -4.918 -8.389 1.00 0.00 C ATOM 404 O ALA A 25 1.284 -5.599 -7.393 1.00 0.00 O ATOM 405 CB ALA A 25 -0.186 -4.922 -10.254 1.00 0.00 C ATOM 0 H ALA A 25 0.292 -7.317 -10.064 1.00 0.00 H new ATOM 0 HA ALA A 25 1.959 -5.044 -10.470 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -0.204 -3.833 -10.206 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.375 -5.244 -11.278 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -0.957 -5.327 -9.598 1.00 0.00 H new ATOM 411 N SER A 26 2.033 -3.682 -8.291 1.00 0.00 N ATOM 412 CA SER A 26 2.316 -3.001 -7.020 1.00 0.00 C ATOM 413 C SER A 26 2.002 -1.508 -7.116 1.00 0.00 C ATOM 414 O SER A 26 2.361 -0.886 -8.117 1.00 0.00 O ATOM 415 CB SER A 26 3.786 -3.166 -6.616 1.00 0.00 C ATOM 416 OG SER A 26 4.632 -2.670 -7.636 1.00 0.00 O ATOM 0 H SER A 26 2.260 -3.115 -9.108 1.00 0.00 H new ATOM 0 HA SER A 26 1.679 -3.462 -6.265 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.977 -2.633 -5.684 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.004 -4.218 -6.432 1.00 0.00 H new ATOM 0 HG SER A 26 4.226 -1.875 -8.041 1.00 0.00 H new ATOM 422 N GLN A 27 1.405 -0.931 -6.068 1.00 0.00 N ATOM 423 CA GLN A 27 1.060 0.493 -5.997 1.00 0.00 C ATOM 424 C GLN A 27 1.262 1.051 -4.581 1.00 0.00 C ATOM 425 O GLN A 27 1.018 0.364 -3.592 1.00 0.00 O ATOM 426 CB GLN A 27 -0.405 0.695 -6.452 1.00 0.00 C ATOM 427 CG GLN A 27 -0.532 1.526 -7.742 1.00 0.00 C ATOM 428 CD GLN A 27 -0.275 3.024 -7.552 1.00 0.00 C ATOM 429 OE1 GLN A 27 0.399 3.468 -6.633 1.00 0.00 O ATOM 430 NE2 GLN A 27 -0.827 3.866 -8.401 1.00 0.00 N ATOM 0 H GLN A 27 1.143 -1.450 -5.230 1.00 0.00 H new ATOM 0 HA GLN A 27 1.726 1.041 -6.663 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.867 -0.280 -6.609 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.961 1.187 -5.654 1.00 0.00 H new ATOM 0 HG2 GLN A 27 0.170 1.139 -8.481 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -1.533 1.390 -8.152 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -1.392 3.514 -9.174 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -0.689 4.870 -8.286 1.00 0.00 H new ATOM 439 N PHE A 28 1.661 2.322 -4.491 1.00 0.00 N ATOM 440 CA PHE A 28 1.700 3.086 -3.243 1.00 0.00 C ATOM 441 C PHE A 28 0.332 3.707 -2.913 1.00 0.00 C ATOM 442 O PHE A 28 0.054 3.986 -1.747 1.00 0.00 O ATOM 443 CB PHE A 28 2.770 4.180 -3.352 1.00 0.00 C ATOM 444 CG PHE A 28 4.185 3.652 -3.502 1.00 0.00 C ATOM 445 CD1 PHE A 28 4.766 2.917 -2.453 1.00 0.00 C ATOM 446 CD2 PHE A 28 4.931 3.907 -4.669 1.00 0.00 C ATOM 447 CE1 PHE A 28 6.086 2.453 -2.559 1.00 0.00 C ATOM 448 CE2 PHE A 28 6.253 3.437 -4.777 1.00 0.00 C ATOM 449 CZ PHE A 28 6.834 2.716 -3.720 1.00 0.00 C ATOM 0 H PHE A 28 1.972 2.859 -5.300 1.00 0.00 H new ATOM 0 HA PHE A 28 1.950 2.404 -2.430 1.00 0.00 H new ATOM 0 HB2 PHE A 28 2.539 4.815 -4.207 1.00 0.00 H new ATOM 0 HB3 PHE A 28 2.721 4.810 -2.464 1.00 0.00 H new ATOM 0 HD1 PHE A 28 4.193 2.709 -1.561 1.00 0.00 H new ATOM 0 HD2 PHE A 28 4.488 4.464 -5.482 1.00 0.00 H new ATOM 0 HE1 PHE A 28 6.528 1.893 -1.748 1.00 0.00 H new ATOM 0 HE2 PHE A 28 6.822 3.631 -5.674 1.00 0.00 H new ATOM 0 HZ PHE A 28 7.852 2.365 -3.799 1.00 0.00 H new ATOM 459 N GLU A 29 -0.542 3.894 -3.915 1.00 0.00 N ATOM 460 CA GLU A 29 -1.930 4.309 -3.696 1.00 0.00 C ATOM 461 C GLU A 29 -2.683 3.247 -2.877 1.00 0.00 C ATOM 462 O GLU A 29 -2.985 2.162 -3.374 1.00 0.00 O ATOM 463 CB GLU A 29 -2.631 4.543 -5.049 1.00 0.00 C ATOM 464 CG GLU A 29 -2.327 5.919 -5.660 1.00 0.00 C ATOM 465 CD GLU A 29 -2.996 7.017 -4.828 1.00 0.00 C ATOM 466 OE1 GLU A 29 -4.240 7.138 -4.886 1.00 0.00 O ATOM 467 OE2 GLU A 29 -2.317 7.615 -3.965 1.00 0.00 O ATOM 0 H GLU A 29 -0.303 3.761 -4.898 1.00 0.00 H new ATOM 0 HA GLU A 29 -1.933 5.243 -3.134 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -2.323 3.766 -5.749 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -3.708 4.443 -4.915 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -1.250 6.082 -5.694 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -2.688 5.958 -6.688 1.00 0.00 H new ATOM 474 N ARG A 30 -3.002 3.582 -1.618 1.00 0.00 N ATOM 475 CA ARG A 30 -3.630 2.677 -0.651 1.00 0.00 C ATOM 476 C ARG A 30 -5.113 2.398 -0.947 1.00 0.00 C ATOM 477 O ARG A 30 -5.938 3.313 -0.822 1.00 0.00 O ATOM 478 CB ARG A 30 -3.337 3.116 0.798 1.00 0.00 C ATOM 479 CG ARG A 30 -4.070 4.283 1.473 1.00 0.00 C ATOM 480 CD ARG A 30 -3.915 5.661 0.814 1.00 0.00 C ATOM 481 NE ARG A 30 -4.730 5.762 -0.407 1.00 0.00 N ATOM 482 CZ ARG A 30 -4.455 6.430 -1.517 1.00 0.00 C ATOM 483 NH1 ARG A 30 -3.438 7.255 -1.593 1.00 0.00 N ATOM 484 NH2 ARG A 30 -5.175 6.211 -2.586 1.00 0.00 N ATOM 0 H ARG A 30 -2.825 4.512 -1.238 1.00 0.00 H new ATOM 0 HA ARG A 30 -3.161 1.700 -0.769 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -3.499 2.241 1.427 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -2.273 3.349 0.844 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -5.132 4.041 1.513 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -3.720 4.356 2.503 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -4.212 6.439 1.518 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -2.867 5.835 0.570 1.00 0.00 H new ATOM 0 HE ARG A 30 -5.615 5.255 -0.397 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -2.834 7.396 -0.783 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -3.251 7.756 -2.462 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -5.937 5.533 -2.558 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -4.975 6.718 -3.448 1.00 0.00 H new ATOM 498 N PRO A 31 -5.496 1.166 -1.343 1.00 0.00 N ATOM 499 CA PRO A 31 -6.867 0.847 -1.702 1.00 0.00 C ATOM 500 C PRO A 31 -7.675 0.456 -0.468 1.00 0.00 C ATOM 501 O PRO A 31 -7.836 -0.709 -0.096 1.00 0.00 O ATOM 502 CB PRO A 31 -6.748 -0.245 -2.733 1.00 0.00 C ATOM 503 CG PRO A 31 -5.533 -1.051 -2.264 1.00 0.00 C ATOM 504 CD PRO A 31 -4.664 -0.018 -1.539 1.00 0.00 C ATOM 0 HA PRO A 31 -7.415 1.694 -2.115 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -7.647 -0.860 -2.771 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -6.598 0.162 -3.733 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -5.825 -1.864 -1.600 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -5.003 -1.500 -3.104 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -4.315 -0.408 -0.583 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -3.779 0.224 -2.127 1.00 0.00 H new ATOM 512 N SER A 32 -8.157 1.511 0.179 1.00 0.00 N ATOM 513 CA SER A 32 -8.902 1.576 1.454 1.00 0.00 C ATOM 514 C SER A 32 -8.056 1.408 2.730 1.00 0.00 C ATOM 515 O SER A 32 -8.599 1.563 3.826 1.00 0.00 O ATOM 516 CB SER A 32 -10.083 0.588 1.480 1.00 0.00 C ATOM 517 OG SER A 32 -9.614 -0.735 1.679 1.00 0.00 O ATOM 0 H SER A 32 -8.028 2.446 -0.209 1.00 0.00 H new ATOM 0 HA SER A 32 -9.272 2.601 1.476 1.00 0.00 H new ATOM 0 HB2 SER A 32 -10.775 0.859 2.277 1.00 0.00 H new ATOM 0 HB3 SER A 32 -10.637 0.648 0.543 1.00 0.00 H new ATOM 0 HG SER A 32 -9.093 -1.018 0.899 1.00 0.00 H new ATOM 523 N GLY A 33 -6.766 1.050 2.626 1.00 0.00 N ATOM 524 CA GLY A 33 -5.846 0.909 3.768 1.00 0.00 C ATOM 525 C GLY A 33 -5.416 -0.521 4.084 1.00 0.00 C ATOM 526 O GLY A 33 -4.184 -0.739 4.151 1.00 0.00 O ATOM 527 OXT GLY A 33 -6.280 -1.395 4.340 1.00 0.00 O ATOM 0 H GLY A 33 -6.324 0.846 1.729 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -4.954 1.504 3.571 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -6.323 1.332 4.652 1.00 0.00 H new TER 531 GLY A 33 HETATM 532 C1 NAG A 101 12.301 1.497 -0.500 1.00 0.00 C HETATM 533 C2 NAG A 101 11.920 2.782 -1.268 1.00 0.00 C HETATM 534 C3 NAG A 101 10.910 2.337 -2.339 1.00 0.00 C HETATM 535 C4 NAG A 101 11.646 1.435 -3.319 1.00 0.00 C HETATM 536 C5 NAG A 101 12.181 0.184 -2.617 1.00 0.00 C HETATM 537 C6 NAG A 101 13.014 -0.722 -3.527 1.00 0.00 C HETATM 538 C7 NAG A 101 11.230 5.084 -0.737 1.00 0.00 C HETATM 539 C8 NAG A 101 10.740 6.050 0.353 1.00 0.00 C HETATM 540 N2 NAG A 101 11.364 3.807 -0.383 1.00 0.00 N HETATM 541 O3 NAG A 101 10.381 3.452 -3.102 1.00 0.00 O HETATM 542 O4 NAG A 101 10.681 1.070 -4.312 1.00 0.00 O HETATM 543 O5 NAG A 101 12.972 0.571 -1.417 1.00 0.00 O HETATM 544 O6 NAG A 101 14.202 -0.029 -3.946 1.00 0.00 O HETATM 545 O7 NAG A 101 11.459 5.449 -1.888 1.00 0.00 O HETATM 0 HO6 NAG A 101 14.509 0.559 -3.225 1.00 0.00 H new HETATM 0 HO4 NAG A 101 10.076 0.392 -3.946 1.00 0.00 H new HETATM 0 HO3 NAG A 101 10.986 4.219 -3.023 1.00 0.00 H new HETATM 0 HN2 NAG A 101 11.064 3.529 0.552 1.00 0.00 H new HETATM 0 H83 NAG A 101 9.758 5.734 0.704 1.00 0.00 H new HETATM 0 H82 NAG A 101 11.442 6.045 1.186 1.00 0.00 H new HETATM 0 H81 NAG A 101 10.672 7.057 -0.058 1.00 0.00 H new HETATM 0 H62 NAG A 101 13.282 -1.637 -2.998 1.00 0.00 H new HETATM 0 H61 NAG A 101 12.428 -1.017 -4.397 1.00 0.00 H new HETATM 0 H5 NAG A 101 11.309 -0.399 -2.321 1.00 0.00 H new HETATM 0 H4 NAG A 101 12.506 1.945 -3.754 1.00 0.00 H new HETATM 0 H3 NAG A 101 10.082 1.840 -1.834 1.00 0.00 H new HETATM 0 H2 NAG A 101 12.796 3.249 -1.718 1.00 0.00 H new