USER MOD reduce.3.24.130724 H: found=0, std=0, add=266, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 266 hydrogens (9 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 XYP C1B :(H bumps) USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 MET CE :methyl 177:sc=-0.00167 (180deg=-0.0232) USER MOD Single : A 15 THR OG1 : rot 90:sc= 1.12 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= -0.162 K(o=-0.16,f=-6.6!) USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.0066 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 K(o=0,f=-0.71) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 101 XYP O2B : rot 180:sc= 0 USER MOD Single : A 101 XYP O3B : rot 180:sc= 0 USER MOD Single : A 101 XYP O4B : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -11.901 -2.844 3.170 1.00 0.00 N ATOM 2 CA LYS A 1 -10.814 -1.838 3.320 1.00 0.00 C ATOM 3 C LYS A 1 -9.980 -1.753 2.038 1.00 0.00 C ATOM 4 O LYS A 1 -10.139 -0.804 1.268 1.00 0.00 O ATOM 5 CB LYS A 1 -9.991 -2.087 4.609 1.00 0.00 C ATOM 6 CG LYS A 1 -9.012 -0.969 5.026 1.00 0.00 C ATOM 7 CD LYS A 1 -7.739 -0.842 4.168 1.00 0.00 C ATOM 8 CE LYS A 1 -6.633 -0.036 4.864 1.00 0.00 C ATOM 9 NZ LYS A 1 -7.043 1.362 5.164 1.00 0.00 N ATOM 0 H1 LYS A 1 -12.456 -2.889 4.048 1.00 0.00 H new ATOM 0 H2 LYS A 1 -12.521 -2.570 2.382 1.00 0.00 H new ATOM 0 H3 LYS A 1 -11.486 -3.777 2.975 1.00 0.00 H new ATOM 0 HA LYS A 1 -11.252 -0.849 3.454 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -10.687 -2.256 5.431 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -9.422 -3.008 4.479 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -9.543 -0.017 4.999 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -8.715 -1.139 6.061 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -7.364 -1.838 3.933 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -7.990 -0.364 3.221 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -6.354 -0.536 5.792 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -5.746 -0.022 4.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -6.260 1.860 5.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -7.283 1.851 4.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -7.873 1.353 5.791 1.00 0.00 H new ATOM 25 N LEU A 2 -9.096 -2.728 1.788 1.00 0.00 N ATOM 26 CA LEU A 2 -8.266 -2.819 0.580 1.00 0.00 C ATOM 27 C LEU A 2 -9.031 -3.527 -0.568 1.00 0.00 C ATOM 28 O LEU A 2 -9.789 -4.462 -0.280 1.00 0.00 O ATOM 29 CB LEU A 2 -6.973 -3.553 0.978 1.00 0.00 C ATOM 30 CG LEU A 2 -5.779 -3.370 0.032 1.00 0.00 C ATOM 31 CD1 LEU A 2 -5.242 -1.938 0.080 1.00 0.00 C ATOM 32 CD2 LEU A 2 -4.645 -4.294 0.472 1.00 0.00 C ATOM 0 H LEU A 2 -8.934 -3.497 2.439 1.00 0.00 H new ATOM 0 HA LEU A 2 -8.018 -1.830 0.193 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -6.679 -3.217 1.972 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -7.192 -4.618 1.054 1.00 0.00 H new ATOM 0 HG LEU A 2 -6.119 -3.598 -0.978 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -4.397 -1.843 -0.602 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -6.028 -1.244 -0.218 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -4.918 -1.705 1.094 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -3.793 -4.169 -0.197 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -4.347 -4.045 1.490 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -4.985 -5.329 0.437 1.00 0.00 H new ATOM 44 N PRO A 3 -8.870 -3.133 -1.849 1.00 0.00 N ATOM 45 CA PRO A 3 -9.574 -3.768 -2.969 1.00 0.00 C ATOM 46 C PRO A 3 -9.142 -5.229 -3.228 1.00 0.00 C ATOM 47 O PRO A 3 -8.042 -5.626 -2.821 1.00 0.00 O ATOM 48 CB PRO A 3 -9.296 -2.905 -4.205 1.00 0.00 C ATOM 49 CG PRO A 3 -8.799 -1.580 -3.642 1.00 0.00 C ATOM 50 CD PRO A 3 -8.131 -1.976 -2.327 1.00 0.00 C ATOM 0 HA PRO A 3 -10.636 -3.825 -2.731 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -8.549 -3.366 -4.851 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.196 -2.769 -4.804 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -8.095 -1.096 -4.319 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -9.619 -0.880 -3.480 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.079 -2.217 -2.478 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.170 -1.160 -1.606 1.00 0.00 H new ATOM 58 N PRO A 4 -9.952 -6.023 -3.959 1.00 0.00 N ATOM 59 CA PRO A 4 -9.606 -7.386 -4.372 1.00 0.00 C ATOM 60 C PRO A 4 -8.264 -7.485 -5.116 1.00 0.00 C ATOM 61 O PRO A 4 -7.920 -6.628 -5.935 1.00 0.00 O ATOM 62 CB PRO A 4 -10.770 -7.868 -5.249 1.00 0.00 C ATOM 63 CG PRO A 4 -11.951 -7.047 -4.740 1.00 0.00 C ATOM 64 CD PRO A 4 -11.304 -5.706 -4.402 1.00 0.00 C ATOM 0 HA PRO A 4 -9.468 -8.014 -3.492 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -10.579 -7.687 -6.307 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -10.944 -8.938 -5.135 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -12.728 -6.943 -5.497 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -12.416 -7.504 -3.867 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -11.287 -5.049 -5.271 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -11.861 -5.188 -3.621 1.00 0.00 H new ATOM 72 N GLY A 5 -7.499 -8.540 -4.825 1.00 0.00 N ATOM 73 CA GLY A 5 -6.201 -8.842 -5.444 1.00 0.00 C ATOM 74 C GLY A 5 -4.994 -8.099 -4.851 1.00 0.00 C ATOM 75 O GLY A 5 -3.885 -8.633 -4.892 1.00 0.00 O ATOM 0 H GLY A 5 -7.773 -9.233 -4.128 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -6.021 -9.914 -5.363 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -6.262 -8.608 -6.507 1.00 0.00 H new ATOM 79 N TRP A 6 -5.181 -6.915 -4.259 1.00 0.00 N ATOM 80 CA TRP A 6 -4.122 -6.192 -3.542 1.00 0.00 C ATOM 81 C TRP A 6 -3.856 -6.739 -2.130 1.00 0.00 C ATOM 82 O TRP A 6 -4.762 -7.231 -1.452 1.00 0.00 O ATOM 83 CB TRP A 6 -4.414 -4.688 -3.495 1.00 0.00 C ATOM 84 CG TRP A 6 -4.392 -3.976 -4.813 1.00 0.00 C ATOM 85 CD1 TRP A 6 -5.470 -3.803 -5.610 1.00 0.00 C ATOM 86 CD2 TRP A 6 -3.243 -3.531 -5.606 1.00 0.00 C ATOM 87 NE1 TRP A 6 -5.090 -3.203 -6.793 1.00 0.00 N ATOM 88 CE2 TRP A 6 -3.723 -3.035 -6.858 1.00 0.00 C ATOM 89 CE3 TRP A 6 -1.849 -3.446 -5.378 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -2.867 -2.514 -7.839 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -0.981 -2.899 -6.349 1.00 0.00 C ATOM 92 CH2 TRP A 6 -1.488 -2.448 -7.581 1.00 0.00 C ATOM 0 H TRP A 6 -6.077 -6.427 -4.263 1.00 0.00 H new ATOM 0 HA TRP A 6 -3.208 -6.357 -4.113 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.394 -4.542 -3.041 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -3.684 -4.216 -2.837 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -6.480 -4.092 -5.358 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -5.739 -2.919 -7.527 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -1.441 -3.806 -4.445 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -3.264 -2.168 -8.782 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 0.077 -2.827 -6.144 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -0.817 -2.051 -8.328 1.00 0.00 H new ATOM 103 N GLU A 7 -2.616 -6.601 -1.660 1.00 0.00 N ATOM 104 CA GLU A 7 -2.178 -6.908 -0.295 1.00 0.00 C ATOM 105 C GLU A 7 -1.015 -5.977 0.111 1.00 0.00 C ATOM 106 O GLU A 7 -0.192 -5.590 -0.726 1.00 0.00 O ATOM 107 CB GLU A 7 -1.782 -8.395 -0.214 1.00 0.00 C ATOM 108 CG GLU A 7 -1.776 -8.915 1.231 1.00 0.00 C ATOM 109 CD GLU A 7 -1.436 -10.417 1.304 1.00 0.00 C ATOM 110 OE1 GLU A 7 -0.437 -10.843 0.673 1.00 0.00 O ATOM 111 OE2 GLU A 7 -2.129 -11.166 2.035 1.00 0.00 O ATOM 0 H GLU A 7 -1.855 -6.257 -2.245 1.00 0.00 H new ATOM 0 HA GLU A 7 -2.992 -6.733 0.409 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.477 -8.987 -0.809 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.793 -8.530 -0.651 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.050 -8.350 1.816 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.753 -8.742 1.682 1.00 0.00 H new ATOM 118 N LYS A 8 -0.940 -5.596 1.392 1.00 0.00 N ATOM 119 CA LYS A 8 0.129 -4.737 1.937 1.00 0.00 C ATOM 120 C LYS A 8 1.499 -5.421 2.001 1.00 0.00 C ATOM 121 O LYS A 8 1.602 -6.624 2.262 1.00 0.00 O ATOM 122 CB LYS A 8 -0.269 -4.147 3.299 1.00 0.00 C ATOM 123 CG LYS A 8 -1.225 -2.964 3.093 1.00 0.00 C ATOM 124 CD LYS A 8 -1.720 -2.344 4.405 1.00 0.00 C ATOM 125 CE LYS A 8 -0.606 -1.532 5.079 1.00 0.00 C ATOM 126 NZ LYS A 8 -1.064 -0.933 6.360 1.00 0.00 N ATOM 0 H LYS A 8 -1.627 -5.877 2.092 1.00 0.00 H new ATOM 0 HA LYS A 8 0.243 -3.918 1.227 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.748 -4.911 3.911 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.620 -3.819 3.837 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.720 -2.197 2.505 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.084 -3.298 2.511 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.577 -1.700 4.207 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.061 -3.131 5.078 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.253 -2.176 5.265 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.273 -0.742 4.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.286 -0.392 6.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.868 -0.299 6.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.359 -1.689 7.011 1.00 0.00 H new ATOM 140 N ARG A 9 2.554 -4.638 1.774 1.00 0.00 N ATOM 141 CA ARG A 9 3.978 -5.022 1.841 1.00 0.00 C ATOM 142 C ARG A 9 4.824 -3.987 2.581 1.00 0.00 C ATOM 143 O ARG A 9 4.375 -2.879 2.879 1.00 0.00 O ATOM 144 CB ARG A 9 4.551 -5.228 0.425 1.00 0.00 C ATOM 145 CG ARG A 9 3.955 -6.385 -0.373 1.00 0.00 C ATOM 146 CD ARG A 9 4.241 -7.757 0.251 1.00 0.00 C ATOM 147 NE ARG A 9 3.576 -8.842 -0.497 1.00 0.00 N ATOM 148 CZ ARG A 9 2.457 -9.457 -0.153 1.00 0.00 C ATOM 149 NH1 ARG A 9 2.022 -10.496 -0.798 1.00 0.00 N ATOM 150 NH2 ARG A 9 1.711 -9.083 0.839 1.00 0.00 N ATOM 0 H ARG A 9 2.438 -3.656 1.522 1.00 0.00 H new ATOM 0 HA ARG A 9 4.023 -5.957 2.399 1.00 0.00 H new ATOM 0 HB2 ARG A 9 4.406 -4.308 -0.142 1.00 0.00 H new ATOM 0 HB3 ARG A 9 5.626 -5.385 0.508 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.877 -6.246 -0.452 1.00 0.00 H new ATOM 0 HG3 ARG A 9 4.355 -6.363 -1.387 1.00 0.00 H new ATOM 0 HD2 ARG A 9 5.317 -7.932 0.269 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.900 -7.765 1.286 1.00 0.00 H new ATOM 0 HE ARG A 9 4.022 -9.147 -1.362 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.547 -10.859 -1.594 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.155 -10.949 -0.509 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.977 -8.275 1.401 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.858 -9.597 1.057 1.00 0.00 H new ATOM 164 N MET A 10 6.074 -4.359 2.836 1.00 0.00 N ATOM 165 CA MET A 10 7.074 -3.513 3.499 1.00 0.00 C ATOM 166 C MET A 10 8.513 -3.910 3.123 1.00 0.00 C ATOM 167 O MET A 10 8.868 -5.091 3.122 1.00 0.00 O ATOM 168 CB MET A 10 6.859 -3.560 5.026 1.00 0.00 C ATOM 169 CG MET A 10 7.744 -2.567 5.793 1.00 0.00 C ATOM 170 SD MET A 10 7.718 -2.757 7.600 1.00 0.00 S ATOM 171 CE MET A 10 6.055 -2.152 7.997 1.00 0.00 C ATOM 0 H MET A 10 6.434 -5.279 2.583 1.00 0.00 H new ATOM 0 HA MET A 10 6.939 -2.489 3.151 1.00 0.00 H new ATOM 0 HB2 MET A 10 5.812 -3.349 5.246 1.00 0.00 H new ATOM 0 HB3 MET A 10 7.062 -4.569 5.384 1.00 0.00 H new ATOM 0 HG2 MET A 10 8.772 -2.675 5.446 1.00 0.00 H new ATOM 0 HG3 MET A 10 7.428 -1.554 5.544 1.00 0.00 H new ATOM 0 HE1 MET A 10 5.875 -2.258 9.067 1.00 0.00 H new ATOM 0 HE2 MET A 10 5.974 -1.101 7.718 1.00 0.00 H new ATOM 0 HE3 MET A 10 5.315 -2.732 7.445 1.00 0.00 H new ATOM 181 N PHE A 11 9.344 -2.910 2.817 1.00 0.00 N ATOM 182 CA PHE A 11 10.789 -3.026 2.601 1.00 0.00 C ATOM 183 C PHE A 11 11.637 -3.324 3.849 1.00 0.00 C ATOM 184 O PHE A 11 11.219 -3.035 4.973 1.00 0.00 O ATOM 185 CB PHE A 11 11.310 -1.797 1.837 1.00 0.00 C ATOM 186 CG PHE A 11 10.927 -1.748 0.369 1.00 0.00 C ATOM 187 CD1 PHE A 11 9.948 -0.840 -0.078 1.00 0.00 C ATOM 188 CD2 PHE A 11 11.567 -2.593 -0.559 1.00 0.00 C ATOM 189 CE1 PHE A 11 9.614 -0.773 -1.444 1.00 0.00 C ATOM 190 CE2 PHE A 11 11.226 -2.534 -1.923 1.00 0.00 C ATOM 191 CZ PHE A 11 10.250 -1.624 -2.365 1.00 0.00 C ATOM 0 H PHE A 11 9.012 -1.952 2.708 1.00 0.00 H new ATOM 0 HA PHE A 11 10.915 -3.923 1.995 1.00 0.00 H new ATOM 0 HB2 PHE A 11 10.935 -0.898 2.326 1.00 0.00 H new ATOM 0 HB3 PHE A 11 12.397 -1.773 1.915 1.00 0.00 H new ATOM 0 HD1 PHE A 11 9.452 -0.193 0.630 1.00 0.00 H new ATOM 0 HD2 PHE A 11 12.322 -3.288 -0.222 1.00 0.00 H new ATOM 0 HE1 PHE A 11 8.870 -0.068 -1.784 1.00 0.00 H new ATOM 0 HE2 PHE A 11 11.714 -3.188 -2.630 1.00 0.00 H new ATOM 0 HZ PHE A 11 9.989 -1.579 -3.412 1.00 0.00 H new ATOM 201 N ALA A 12 12.864 -3.824 3.667 1.00 0.00 N ATOM 202 CA ALA A 12 13.806 -4.091 4.763 1.00 0.00 C ATOM 203 C ALA A 12 14.189 -2.834 5.584 1.00 0.00 C ATOM 204 O ALA A 12 14.568 -2.949 6.752 1.00 0.00 O ATOM 205 CB ALA A 12 15.049 -4.758 4.159 1.00 0.00 C ATOM 0 H ALA A 12 13.236 -4.057 2.746 1.00 0.00 H new ATOM 0 HA ALA A 12 13.316 -4.749 5.481 1.00 0.00 H new ATOM 0 HB1 ALA A 12 15.769 -4.969 4.950 1.00 0.00 H new ATOM 0 HB2 ALA A 12 14.761 -5.690 3.672 1.00 0.00 H new ATOM 0 HB3 ALA A 12 15.501 -4.090 3.426 1.00 0.00 H new ATOM 211 N ASN A 13 14.062 -1.636 4.995 1.00 0.00 N ATOM 212 CA ASN A 13 14.277 -0.342 5.662 1.00 0.00 C ATOM 213 C ASN A 13 13.045 0.200 6.433 1.00 0.00 C ATOM 214 O ASN A 13 13.128 1.274 7.039 1.00 0.00 O ATOM 215 CB ASN A 13 14.821 0.668 4.629 1.00 0.00 C ATOM 216 CG ASN A 13 13.860 1.012 3.497 1.00 0.00 C ATOM 217 OD1 ASN A 13 12.643 0.919 3.646 1.00 0.00 O ATOM 218 ND2 ASN A 13 14.405 1.452 2.372 1.00 0.00 N ATOM 0 H ASN A 13 13.800 -1.537 4.014 1.00 0.00 H new ATOM 0 HA ASN A 13 15.016 -0.498 6.448 1.00 0.00 H new ATOM 0 HB2 ASN A 13 15.090 1.587 5.149 1.00 0.00 H new ATOM 0 HB3 ASN A 13 15.738 0.266 4.198 1.00 0.00 H new ATOM 0 HD22 ASN A 13 15.420 1.515 2.287 1.00 0.00 H new ATOM 224 N GLY A 14 11.909 -0.509 6.417 1.00 0.00 N ATOM 225 CA GLY A 14 10.667 -0.115 7.100 1.00 0.00 C ATOM 226 C GLY A 14 9.695 0.746 6.276 1.00 0.00 C ATOM 227 O GLY A 14 8.806 1.376 6.855 1.00 0.00 O ATOM 0 H GLY A 14 11.825 -1.394 5.917 1.00 0.00 H new ATOM 0 HA2 GLY A 14 10.145 -1.019 7.415 1.00 0.00 H new ATOM 0 HA3 GLY A 14 10.930 0.433 8.005 1.00 0.00 H new ATOM 231 N THR A 15 9.824 0.777 4.944 1.00 0.00 N ATOM 232 CA THR A 15 8.963 1.564 4.038 1.00 0.00 C ATOM 233 C THR A 15 7.819 0.694 3.516 1.00 0.00 C ATOM 234 O THR A 15 8.061 -0.401 3.011 1.00 0.00 O ATOM 235 CB THR A 15 9.786 2.083 2.847 1.00 0.00 C ATOM 236 OG1 THR A 15 10.810 2.936 3.307 1.00 0.00 O ATOM 237 CG2 THR A 15 8.965 2.849 1.815 1.00 0.00 C ATOM 0 H THR A 15 10.543 0.247 4.451 1.00 0.00 H new ATOM 0 HA THR A 15 8.554 2.408 4.593 1.00 0.00 H new ATOM 0 HB THR A 15 10.186 1.195 2.358 1.00 0.00 H new ATOM 0 HG1 THR A 15 11.616 2.410 3.490 1.00 0.00 H new ATOM 0 HG21 THR A 15 9.616 3.182 1.007 1.00 0.00 H new ATOM 0 HG22 THR A 15 8.189 2.198 1.411 1.00 0.00 H new ATOM 0 HG23 THR A 15 8.502 3.715 2.288 1.00 0.00 H new ATOM 245 N VAL A 16 6.576 1.175 3.597 1.00 0.00 N ATOM 246 CA VAL A 16 5.360 0.398 3.284 1.00 0.00 C ATOM 247 C VAL A 16 4.941 0.647 1.830 1.00 0.00 C ATOM 248 O VAL A 16 5.049 1.767 1.321 1.00 0.00 O ATOM 249 CB VAL A 16 4.226 0.792 4.257 1.00 0.00 C ATOM 250 CG1 VAL A 16 2.853 0.212 3.897 1.00 0.00 C ATOM 251 CG2 VAL A 16 4.567 0.320 5.676 1.00 0.00 C ATOM 0 H VAL A 16 6.376 2.132 3.887 1.00 0.00 H new ATOM 0 HA VAL A 16 5.567 -0.665 3.404 1.00 0.00 H new ATOM 0 HB VAL A 16 4.156 1.877 4.187 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.116 0.538 4.631 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.558 0.562 2.907 1.00 0.00 H new ATOM 0 HG13 VAL A 16 2.907 -0.877 3.896 1.00 0.00 H new ATOM 0 HG21 VAL A 16 3.763 0.601 6.356 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.684 -0.764 5.681 1.00 0.00 H new ATOM 0 HG23 VAL A 16 5.497 0.786 6.001 1.00 0.00 H new ATOM 261 N TYR A 17 4.449 -0.401 1.164 1.00 0.00 N ATOM 262 CA TYR A 17 3.934 -0.360 -0.210 1.00 0.00 C ATOM 263 C TYR A 17 2.826 -1.416 -0.397 1.00 0.00 C ATOM 264 O TYR A 17 2.410 -2.084 0.555 1.00 0.00 O ATOM 265 CB TYR A 17 5.097 -0.557 -1.203 1.00 0.00 C ATOM 266 CG TYR A 17 5.790 -1.912 -1.214 1.00 0.00 C ATOM 267 CD1 TYR A 17 6.848 -2.172 -0.321 1.00 0.00 C ATOM 268 CD2 TYR A 17 5.444 -2.876 -2.185 1.00 0.00 C ATOM 269 CE1 TYR A 17 7.585 -3.368 -0.427 1.00 0.00 C ATOM 270 CE2 TYR A 17 6.179 -4.072 -2.297 1.00 0.00 C ATOM 271 CZ TYR A 17 7.263 -4.314 -1.426 1.00 0.00 C ATOM 272 OH TYR A 17 7.975 -5.467 -1.537 1.00 0.00 O ATOM 0 H TYR A 17 4.396 -1.332 1.578 1.00 0.00 H new ATOM 0 HA TYR A 17 3.486 0.614 -0.408 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.718 -0.365 -2.207 1.00 0.00 H new ATOM 0 HB3 TYR A 17 5.849 0.204 -0.995 1.00 0.00 H new ATOM 0 HD1 TYR A 17 7.095 -1.453 0.446 1.00 0.00 H new ATOM 0 HD2 TYR A 17 4.610 -2.695 -2.847 1.00 0.00 H new ATOM 0 HE1 TYR A 17 8.398 -3.562 0.257 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.914 -4.802 -3.047 1.00 0.00 H new ATOM 0 HH TYR A 17 7.618 -6.002 -2.276 1.00 0.00 H new ATOM 282 N TYR A 18 2.329 -1.555 -1.625 1.00 0.00 N ATOM 283 CA TYR A 18 1.229 -2.438 -2.009 1.00 0.00 C ATOM 284 C TYR A 18 1.594 -3.375 -3.161 1.00 0.00 C ATOM 285 O TYR A 18 2.328 -2.988 -4.074 1.00 0.00 O ATOM 286 CB TYR A 18 -0.004 -1.594 -2.350 1.00 0.00 C ATOM 287 CG TYR A 18 -0.519 -0.788 -1.178 1.00 0.00 C ATOM 288 CD1 TYR A 18 -1.460 -1.351 -0.299 1.00 0.00 C ATOM 289 CD2 TYR A 18 -0.053 0.526 -0.969 1.00 0.00 C ATOM 290 CE1 TYR A 18 -1.950 -0.596 0.781 1.00 0.00 C ATOM 291 CE2 TYR A 18 -0.532 1.281 0.118 1.00 0.00 C ATOM 292 CZ TYR A 18 -1.483 0.720 0.998 1.00 0.00 C ATOM 293 OH TYR A 18 -1.957 1.452 2.042 1.00 0.00 O ATOM 0 H TYR A 18 2.700 -1.030 -2.417 1.00 0.00 H new ATOM 0 HA TYR A 18 1.007 -3.084 -1.159 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.242 -0.917 -3.168 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -0.797 -2.250 -2.708 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -1.806 -2.362 -0.453 1.00 0.00 H new ATOM 0 HD2 TYR A 18 0.673 0.954 -1.644 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -2.685 -1.023 1.447 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -0.173 2.287 0.279 1.00 0.00 H new ATOM 0 HH TYR A 18 -1.529 2.334 2.044 1.00 0.00 H new ATOM 303 N PHE A 19 1.062 -4.596 -3.136 1.00 0.00 N ATOM 304 CA PHE A 19 1.315 -5.649 -4.118 1.00 0.00 C ATOM 305 C PHE A 19 0.066 -6.391 -4.605 1.00 0.00 C ATOM 306 O PHE A 19 -0.758 -6.803 -3.790 1.00 0.00 O ATOM 307 CB PHE A 19 2.434 -6.570 -3.618 1.00 0.00 C ATOM 308 CG PHE A 19 2.600 -7.882 -4.356 1.00 0.00 C ATOM 309 CD1 PHE A 19 3.467 -7.955 -5.461 1.00 0.00 C ATOM 310 CD2 PHE A 19 1.919 -9.036 -3.922 1.00 0.00 C ATOM 311 CE1 PHE A 19 3.646 -9.174 -6.139 1.00 0.00 C ATOM 312 CE2 PHE A 19 2.115 -10.259 -4.588 1.00 0.00 C ATOM 313 CZ PHE A 19 2.972 -10.326 -5.702 1.00 0.00 C ATOM 0 H PHE A 19 0.418 -4.890 -2.402 1.00 0.00 H new ATOM 0 HA PHE A 19 1.661 -5.160 -5.029 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.376 -6.025 -3.672 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.253 -6.789 -2.566 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.996 -7.073 -5.790 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.247 -8.982 -3.078 1.00 0.00 H new ATOM 0 HE1 PHE A 19 4.302 -9.224 -6.996 1.00 0.00 H new ATOM 0 HE2 PHE A 19 1.607 -11.148 -4.244 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.111 -11.263 -6.221 1.00 0.00 H new ATOM 323 N ASN A 20 -0.093 -6.557 -5.916 1.00 0.00 N ATOM 324 CA ASN A 20 -1.216 -7.267 -6.517 1.00 0.00 C ATOM 325 C ASN A 20 -0.825 -8.736 -6.747 1.00 0.00 C ATOM 326 O ASN A 20 -0.025 -9.040 -7.633 1.00 0.00 O ATOM 327 CB ASN A 20 -1.618 -6.536 -7.807 1.00 0.00 C ATOM 328 CG ASN A 20 -2.914 -7.069 -8.392 1.00 0.00 C ATOM 329 OD1 ASN A 20 -3.210 -8.255 -8.347 1.00 0.00 O ATOM 330 ND2 ASN A 20 -3.715 -6.219 -8.993 1.00 0.00 N ATOM 0 H ASN A 20 0.569 -6.194 -6.602 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.085 -7.275 -5.859 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.726 -5.471 -7.600 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.821 -6.638 -8.543 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -4.581 -6.549 -9.420 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -3.471 -5.229 -9.032 1.00 0.00 H new ATOM 337 N HIS A 21 -1.387 -9.658 -5.963 1.00 0.00 N ATOM 338 CA HIS A 21 -1.023 -11.083 -6.017 1.00 0.00 C ATOM 339 C HIS A 21 -1.614 -11.826 -7.232 1.00 0.00 C ATOM 340 O HIS A 21 -1.154 -12.921 -7.564 1.00 0.00 O ATOM 341 CB HIS A 21 -1.333 -11.747 -4.661 1.00 0.00 C ATOM 342 CG HIS A 21 -2.594 -12.579 -4.606 1.00 0.00 C ATOM 343 ND1 HIS A 21 -2.652 -13.975 -4.681 1.00 0.00 N ATOM 344 CD2 HIS A 21 -3.864 -12.095 -4.500 1.00 0.00 C ATOM 345 CE1 HIS A 21 -3.956 -14.297 -4.603 1.00 0.00 C ATOM 346 NE2 HIS A 21 -4.705 -13.187 -4.488 1.00 0.00 N ATOM 0 H HIS A 21 -2.106 -9.443 -5.273 1.00 0.00 H new ATOM 0 HA HIS A 21 0.052 -11.155 -6.183 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -0.490 -12.382 -4.388 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -1.403 -10.966 -3.904 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -4.155 -11.057 -4.438 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -4.345 -15.304 -4.629 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -5.721 -13.158 -4.406 1.00 0.00 H new ATOM 354 N ILE A 22 -2.579 -11.221 -7.938 1.00 0.00 N ATOM 355 CA ILE A 22 -3.169 -11.756 -9.175 1.00 0.00 C ATOM 356 C ILE A 22 -2.255 -11.479 -10.383 1.00 0.00 C ATOM 357 O ILE A 22 -2.091 -12.335 -11.254 1.00 0.00 O ATOM 358 CB ILE A 22 -4.559 -11.113 -9.417 1.00 0.00 C ATOM 359 CG1 ILE A 22 -5.498 -11.136 -8.187 1.00 0.00 C ATOM 360 CG2 ILE A 22 -5.250 -11.749 -10.633 1.00 0.00 C ATOM 361 CD1 ILE A 22 -5.870 -12.531 -7.671 1.00 0.00 C ATOM 0 H ILE A 22 -2.981 -10.326 -7.660 1.00 0.00 H new ATOM 0 HA ILE A 22 -3.279 -12.835 -9.063 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.359 -10.060 -9.616 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -5.022 -10.582 -7.377 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -6.415 -10.604 -8.441 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.223 -11.282 -10.784 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -4.635 -11.600 -11.520 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -5.383 -12.817 -10.459 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.530 -12.436 -6.809 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.380 -13.086 -8.458 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -4.965 -13.064 -7.378 1.00 0.00 H new ATOM 373 N THR A 23 -1.655 -10.284 -10.428 1.00 0.00 N ATOM 374 CA THR A 23 -0.914 -9.734 -11.584 1.00 0.00 C ATOM 375 C THR A 23 0.597 -9.554 -11.393 1.00 0.00 C ATOM 376 O THR A 23 1.313 -9.264 -12.355 1.00 0.00 O ATOM 377 CB THR A 23 -1.551 -8.422 -12.074 1.00 0.00 C ATOM 378 OG1 THR A 23 -1.185 -7.373 -11.206 1.00 0.00 O ATOM 379 CG2 THR A 23 -3.079 -8.431 -12.134 1.00 0.00 C ATOM 0 H THR A 23 -1.669 -9.644 -9.634 1.00 0.00 H new ATOM 0 HA THR A 23 -1.005 -10.509 -12.345 1.00 0.00 H new ATOM 0 HB THR A 23 -1.181 -8.292 -13.091 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.588 -6.536 -11.517 1.00 0.00 H new ATOM 0 HG21 THR A 23 -3.435 -7.464 -12.490 1.00 0.00 H new ATOM 0 HG22 THR A 23 -3.412 -9.214 -12.816 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.481 -8.621 -11.139 1.00 0.00 H new ATOM 387 N ASN A 24 1.087 -9.725 -10.162 1.00 0.00 N ATOM 388 CA ASN A 24 2.451 -9.431 -9.701 1.00 0.00 C ATOM 389 C ASN A 24 2.878 -7.945 -9.803 1.00 0.00 C ATOM 390 O ASN A 24 4.064 -7.634 -9.648 1.00 0.00 O ATOM 391 CB ASN A 24 3.463 -10.431 -10.299 1.00 0.00 C ATOM 392 CG ASN A 24 3.122 -11.876 -9.975 1.00 0.00 C ATOM 393 OD1 ASN A 24 3.062 -12.286 -8.823 1.00 0.00 O ATOM 394 ND2 ASN A 24 2.929 -12.710 -10.974 1.00 0.00 N ATOM 0 H ASN A 24 0.506 -10.096 -9.411 1.00 0.00 H new ATOM 0 HA ASN A 24 2.447 -9.587 -8.622 1.00 0.00 H new ATOM 0 HB2 ASN A 24 3.497 -10.304 -11.381 1.00 0.00 H new ATOM 0 HB3 ASN A 24 4.459 -10.203 -9.920 1.00 0.00 H new ATOM 0 HD21 ASN A 24 2.731 -13.693 -10.787 1.00 0.00 H new ATOM 0 HD22 ASN A 24 2.978 -12.374 -11.936 1.00 0.00 H new ATOM 401 N ALA A 25 1.942 -7.017 -10.041 1.00 0.00 N ATOM 402 CA ALA A 25 2.196 -5.571 -9.983 1.00 0.00 C ATOM 403 C ALA A 25 2.468 -5.079 -8.543 1.00 0.00 C ATOM 404 O ALA A 25 2.059 -5.715 -7.568 1.00 0.00 O ATOM 405 CB ALA A 25 1.007 -4.832 -10.612 1.00 0.00 C ATOM 0 H ALA A 25 0.979 -7.251 -10.281 1.00 0.00 H new ATOM 0 HA ALA A 25 3.102 -5.355 -10.549 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.185 -3.757 -10.574 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.892 -5.144 -11.650 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.098 -5.069 -10.059 1.00 0.00 H new ATOM 411 N SER A 26 3.122 -3.924 -8.397 1.00 0.00 N ATOM 412 CA SER A 26 3.379 -3.281 -7.096 1.00 0.00 C ATOM 413 C SER A 26 3.509 -1.757 -7.195 1.00 0.00 C ATOM 414 O SER A 26 3.978 -1.236 -8.211 1.00 0.00 O ATOM 415 CB SER A 26 4.620 -3.880 -6.413 1.00 0.00 C ATOM 416 OG SER A 26 5.783 -3.782 -7.226 1.00 0.00 O ATOM 0 H SER A 26 3.495 -3.398 -9.187 1.00 0.00 H new ATOM 0 HA SER A 26 2.503 -3.487 -6.481 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.796 -3.366 -5.468 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.432 -4.927 -6.176 1.00 0.00 H new ATOM 0 HG SER A 26 6.547 -4.173 -6.753 1.00 0.00 H new ATOM 422 N GLN A 27 3.113 -1.041 -6.137 1.00 0.00 N ATOM 423 CA GLN A 27 3.127 0.427 -6.077 1.00 0.00 C ATOM 424 C GLN A 27 3.201 0.969 -4.636 1.00 0.00 C ATOM 425 O GLN A 27 2.707 0.341 -3.701 1.00 0.00 O ATOM 426 CB GLN A 27 1.898 0.983 -6.822 1.00 0.00 C ATOM 427 CG GLN A 27 0.536 0.581 -6.231 1.00 0.00 C ATOM 428 CD GLN A 27 -0.631 1.375 -6.800 1.00 0.00 C ATOM 429 OE1 GLN A 27 -0.506 2.409 -7.447 1.00 0.00 O ATOM 430 NE2 GLN A 27 -1.834 0.896 -6.594 1.00 0.00 N ATOM 0 H GLN A 27 2.767 -1.473 -5.281 1.00 0.00 H new ATOM 0 HA GLN A 27 4.037 0.771 -6.569 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.963 2.071 -6.836 1.00 0.00 H new ATOM 0 HB3 GLN A 27 1.939 0.648 -7.858 1.00 0.00 H new ATOM 0 HG2 GLN A 27 0.368 -0.480 -6.416 1.00 0.00 H new ATOM 0 HG3 GLN A 27 0.564 0.716 -5.150 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -1.956 0.037 -6.058 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -2.648 1.382 -6.970 1.00 0.00 H new ATOM 439 N PHE A 28 3.801 2.150 -4.453 1.00 0.00 N ATOM 440 CA PHE A 28 3.851 2.862 -3.167 1.00 0.00 C ATOM 441 C PHE A 28 2.566 3.579 -2.715 1.00 0.00 C ATOM 442 O PHE A 28 2.137 3.445 -1.567 1.00 0.00 O ATOM 443 CB PHE A 28 5.125 3.722 -3.080 1.00 0.00 C ATOM 444 CG PHE A 28 5.099 4.812 -2.023 1.00 0.00 C ATOM 445 CD1 PHE A 28 4.582 6.086 -2.334 1.00 0.00 C ATOM 446 CD2 PHE A 28 5.571 4.551 -0.722 1.00 0.00 C ATOM 447 CE1 PHE A 28 4.525 7.087 -1.348 1.00 0.00 C ATOM 448 CE2 PHE A 28 5.521 5.555 0.262 1.00 0.00 C ATOM 449 CZ PHE A 28 4.996 6.823 -0.050 1.00 0.00 C ATOM 0 H PHE A 28 4.275 2.649 -5.206 1.00 0.00 H new ATOM 0 HA PHE A 28 3.911 2.081 -2.409 1.00 0.00 H new ATOM 0 HB2 PHE A 28 5.973 3.067 -2.882 1.00 0.00 H new ATOM 0 HB3 PHE A 28 5.299 4.184 -4.052 1.00 0.00 H new ATOM 0 HD1 PHE A 28 4.228 6.294 -3.333 1.00 0.00 H new ATOM 0 HD2 PHE A 28 5.972 3.578 -0.479 1.00 0.00 H new ATOM 0 HE1 PHE A 28 4.119 8.059 -1.588 1.00 0.00 H new ATOM 0 HE2 PHE A 28 5.886 5.353 1.258 1.00 0.00 H new ATOM 0 HZ PHE A 28 4.955 7.592 0.707 1.00 0.00 H new ATOM 459 N GLU A 29 1.929 4.312 -3.632 1.00 0.00 N ATOM 460 CA GLU A 29 0.608 4.921 -3.420 1.00 0.00 C ATOM 461 C GLU A 29 -0.475 3.833 -3.298 1.00 0.00 C ATOM 462 O GLU A 29 -0.408 2.816 -3.996 1.00 0.00 O ATOM 463 CB GLU A 29 0.311 5.894 -4.575 1.00 0.00 C ATOM 464 CG GLU A 29 -0.998 6.678 -4.383 1.00 0.00 C ATOM 465 CD GLU A 29 -1.240 7.765 -5.454 1.00 0.00 C ATOM 466 OE1 GLU A 29 -0.386 7.992 -6.346 1.00 0.00 O ATOM 467 OE2 GLU A 29 -2.312 8.419 -5.404 1.00 0.00 O ATOM 0 H GLU A 29 2.319 4.503 -4.555 1.00 0.00 H new ATOM 0 HA GLU A 29 0.605 5.481 -2.485 1.00 0.00 H new ATOM 0 HB2 GLU A 29 1.138 6.598 -4.671 1.00 0.00 H new ATOM 0 HB3 GLU A 29 0.259 5.334 -5.509 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -1.834 5.978 -4.394 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -0.988 7.147 -3.399 1.00 0.00 H new ATOM 474 N ARG A 30 -1.471 4.013 -2.417 1.00 0.00 N ATOM 475 CA ARG A 30 -2.463 2.955 -2.158 1.00 0.00 C ATOM 476 C ARG A 30 -3.394 2.676 -3.359 1.00 0.00 C ATOM 477 O ARG A 30 -3.638 3.576 -4.169 1.00 0.00 O ATOM 478 CB ARG A 30 -3.242 3.191 -0.853 1.00 0.00 C ATOM 479 CG ARG A 30 -4.203 4.387 -0.877 1.00 0.00 C ATOM 480 CD ARG A 30 -5.512 4.087 -0.131 1.00 0.00 C ATOM 481 NE ARG A 30 -6.349 3.091 -0.838 1.00 0.00 N ATOM 482 CZ ARG A 30 -7.406 2.460 -0.357 1.00 0.00 C ATOM 483 NH1 ARG A 30 -7.824 2.616 0.867 1.00 0.00 N ATOM 484 NH2 ARG A 30 -8.077 1.657 -1.126 1.00 0.00 N ATOM 0 H ARG A 30 -1.611 4.868 -1.878 1.00 0.00 H new ATOM 0 HA ARG A 30 -1.886 2.040 -2.019 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -3.812 2.291 -0.620 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -2.528 3.335 -0.042 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -3.717 5.252 -0.424 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -4.427 4.652 -1.910 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -5.281 3.719 0.869 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -6.077 5.011 -0.008 1.00 0.00 H new ATOM 0 HE ARG A 30 -6.082 2.869 -1.797 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -7.330 3.247 1.498 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -8.645 2.107 1.194 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -7.787 1.517 -2.094 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -8.894 1.166 -0.762 1.00 0.00 H new ATOM 498 N PRO A 31 -3.960 1.459 -3.455 1.00 0.00 N ATOM 499 CA PRO A 31 -4.894 1.063 -4.509 1.00 0.00 C ATOM 500 C PRO A 31 -6.135 1.956 -4.616 1.00 0.00 C ATOM 501 O PRO A 31 -6.788 2.238 -3.606 1.00 0.00 O ATOM 502 CB PRO A 31 -5.304 -0.365 -4.154 1.00 0.00 C ATOM 503 CG PRO A 31 -4.094 -0.909 -3.409 1.00 0.00 C ATOM 504 CD PRO A 31 -3.646 0.307 -2.620 1.00 0.00 C ATOM 0 HA PRO A 31 -4.410 1.153 -5.481 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -6.199 -0.382 -3.532 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -5.524 -0.953 -5.045 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -4.355 -1.745 -2.760 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -3.320 -1.263 -4.089 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -4.164 0.365 -1.663 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -2.579 0.261 -2.402 1.00 0.00 H new ATOM 512 N SER A 32 -6.500 2.350 -5.837 1.00 0.00 N ATOM 513 CA SER A 32 -7.758 3.052 -6.147 1.00 0.00 C ATOM 514 C SER A 32 -8.952 2.108 -6.378 1.00 0.00 C ATOM 515 O SER A 32 -10.105 2.525 -6.230 1.00 0.00 O ATOM 516 CB SER A 32 -7.550 3.948 -7.374 1.00 0.00 C ATOM 517 OG SER A 32 -7.137 3.187 -8.500 1.00 0.00 O ATOM 0 H SER A 32 -5.920 2.189 -6.660 1.00 0.00 H new ATOM 0 HA SER A 32 -8.011 3.650 -5.271 1.00 0.00 H new ATOM 0 HB2 SER A 32 -8.477 4.473 -7.606 1.00 0.00 H new ATOM 0 HB3 SER A 32 -6.801 4.708 -7.150 1.00 0.00 H new ATOM 0 HG SER A 32 -7.013 3.782 -9.269 1.00 0.00 H new ATOM 523 N GLY A 33 -8.692 0.838 -6.722 1.00 0.00 N ATOM 524 CA GLY A 33 -9.688 -0.212 -6.998 1.00 0.00 C ATOM 525 C GLY A 33 -9.095 -1.476 -7.627 1.00 0.00 C ATOM 526 O GLY A 33 -7.855 -1.640 -7.621 1.00 0.00 O ATOM 527 OXT GLY A 33 -9.895 -2.292 -8.136 1.00 0.00 O ATOM 0 H GLY A 33 -7.736 0.497 -6.820 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -10.187 -0.480 -6.067 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -10.451 0.190 -7.664 1.00 0.00 H new TER 531 GLY A 33 HETATM 532 C1B XYP A 101 13.626 1.952 1.248 1.00 0.00 C HETATM 533 C2B XYP A 101 14.344 3.082 0.471 1.00 0.00 C HETATM 534 C3B XYP A 101 13.519 3.470 -0.769 1.00 0.00 C HETATM 535 C4B XYP A 101 13.249 2.230 -1.638 1.00 0.00 C HETATM 536 C5B XYP A 101 12.574 1.121 -0.812 1.00 0.00 C HETATM 537 O2B XYP A 101 14.498 4.243 1.326 1.00 0.00 O HETATM 538 O3B XYP A 101 14.246 4.452 -1.559 1.00 0.00 O HETATM 539 O4B XYP A 101 12.381 2.623 -2.734 1.00 0.00 O HETATM 540 O5B XYP A 101 13.409 0.802 0.367 1.00 0.00 O HETATM 0 HO4B XYP A 101 12.198 1.845 -3.302 1.00 0.00 H new HETATM 0 HO3B XYP A 101 13.717 4.694 -2.348 1.00 0.00 H new HETATM 0 HO2B XYP A 101 14.954 4.955 0.831 1.00 0.00 H new HETATM 0 H5B2 XYP A 101 11.583 1.444 -0.492 1.00 0.00 H new HETATM 0 H5B1 XYP A 101 12.436 0.230 -1.425 1.00 0.00 H new HETATM 0 H4B XYP A 101 14.193 1.840 -2.019 1.00 0.00 H new HETATM 0 H3B XYP A 101 12.571 3.893 -0.436 1.00 0.00 H new HETATM 0 H2B XYP A 101 15.326 2.727 0.157 1.00 0.00 H new