USER MOD reduce.3.24.130724 H: found=0, std=0, add=259, rem=0, adj=10 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= 2.78 K(o=3.8,f=-5.3!) USER MOD Set 1.2: A 23 THR OG1 : rot -58:sc= 1.06 USER MOD Set 2.1: A 1 LYS N :NH3+ 139:sc= 1.28 (180deg=1.2) USER MOD Set 2.2: A 32 SER OG : rot -9:sc= 2.03 USER MOD Single : A 1 LYS NZ :NH3+ 148:sc= 1.39 (180deg=0.818) USER MOD Single : A 8 LYS NZ :NH3+ 160:sc= 2.39 (180deg=2.05) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= 1.17 K(o=1.2,f=-0.068) USER MOD Single : A 15 THR OG1 : rot 9:sc= 1.16 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 153:sc= 1.1 USER MOD Single : A 21 HIS : no HE2:sc= 0.822 K(o=0.82,f=-4.9!) USER MOD Single : A 24 ASN : amide:sc= 0.704 K(o=0.7,f=-0.1) USER MOD Single : A 26 SER OG : rot -0:sc= 1.03 USER MOD Single : A 27 GLN : amide:sc= 1.84 K(o=1.8,f=-3.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -13.638 -0.434 -1.552 1.00 0.00 N ATOM 2 CA LYS A 1 -13.665 -1.861 -1.933 1.00 0.00 C ATOM 3 C LYS A 1 -12.425 -2.191 -2.759 1.00 0.00 C ATOM 4 O LYS A 1 -12.382 -1.859 -3.944 1.00 0.00 O ATOM 5 CB LYS A 1 -14.938 -2.234 -2.718 1.00 0.00 C ATOM 6 CG LYS A 1 -14.987 -3.750 -3.016 1.00 0.00 C ATOM 7 CD LYS A 1 -15.655 -4.132 -4.347 1.00 0.00 C ATOM 8 CE LYS A 1 -15.031 -3.532 -5.621 1.00 0.00 C ATOM 9 NZ LYS A 1 -13.552 -3.657 -5.684 1.00 0.00 N ATOM 0 H1 LYS A 1 -14.593 -0.032 -1.643 1.00 0.00 H new ATOM 0 H2 LYS A 1 -13.317 -0.344 -0.567 1.00 0.00 H new ATOM 0 H3 LYS A 1 -12.985 0.080 -2.177 1.00 0.00 H new ATOM 0 HA LYS A 1 -13.671 -2.449 -1.015 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -15.819 -1.945 -2.146 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -14.968 -1.676 -3.654 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -13.968 -4.138 -3.014 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -15.519 -4.247 -2.205 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -15.640 -5.218 -4.438 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -16.701 -3.830 -4.304 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -15.465 -4.023 -6.492 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -15.300 -2.477 -5.683 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -13.254 -3.759 -6.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -13.114 -2.806 -5.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -13.251 -4.493 -5.144 1.00 0.00 H new ATOM 25 N LEU A 2 -11.478 -2.910 -2.161 1.00 0.00 N ATOM 26 CA LEU A 2 -10.215 -3.325 -2.773 1.00 0.00 C ATOM 27 C LEU A 2 -10.379 -3.939 -4.194 1.00 0.00 C ATOM 28 O LEU A 2 -11.280 -4.763 -4.394 1.00 0.00 O ATOM 29 CB LEU A 2 -9.564 -4.310 -1.784 1.00 0.00 C ATOM 30 CG LEU A 2 -8.043 -4.469 -1.923 1.00 0.00 C ATOM 31 CD1 LEU A 2 -7.285 -3.192 -1.544 1.00 0.00 C ATOM 32 CD2 LEU A 2 -7.598 -5.590 -0.978 1.00 0.00 C ATOM 0 H LEU A 2 -11.572 -3.233 -1.198 1.00 0.00 H new ATOM 0 HA LEU A 2 -9.582 -2.454 -2.944 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -9.787 -3.981 -0.769 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -10.028 -5.288 -1.912 1.00 0.00 H new ATOM 0 HG LEU A 2 -7.819 -4.693 -2.966 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -6.214 -3.357 -1.659 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -7.599 -2.376 -2.195 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -7.503 -2.934 -0.508 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -6.519 -5.725 -1.056 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -7.857 -5.326 0.047 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -8.101 -6.518 -1.252 1.00 0.00 H new ATOM 44 N PRO A 3 -9.587 -3.515 -5.204 1.00 0.00 N ATOM 45 CA PRO A 3 -9.651 -4.052 -6.568 1.00 0.00 C ATOM 46 C PRO A 3 -8.888 -5.390 -6.748 1.00 0.00 C ATOM 47 O PRO A 3 -7.998 -5.704 -5.955 1.00 0.00 O ATOM 48 CB PRO A 3 -9.074 -2.942 -7.456 1.00 0.00 C ATOM 49 CG PRO A 3 -8.093 -2.213 -6.544 1.00 0.00 C ATOM 50 CD PRO A 3 -8.711 -2.354 -5.158 1.00 0.00 C ATOM 0 HA PRO A 3 -10.677 -4.307 -6.832 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -8.574 -3.352 -8.333 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -9.855 -2.273 -7.818 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -7.100 -2.660 -6.586 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -7.984 -1.167 -6.829 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.937 -2.483 -4.401 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -9.271 -1.458 -4.891 1.00 0.00 H new ATOM 58 N PRO A 4 -9.195 -6.172 -7.810 1.00 0.00 N ATOM 59 CA PRO A 4 -8.664 -7.519 -8.056 1.00 0.00 C ATOM 60 C PRO A 4 -7.147 -7.692 -7.890 1.00 0.00 C ATOM 61 O PRO A 4 -6.355 -7.209 -8.702 1.00 0.00 O ATOM 62 CB PRO A 4 -9.126 -7.898 -9.470 1.00 0.00 C ATOM 63 CG PRO A 4 -10.447 -7.152 -9.602 1.00 0.00 C ATOM 64 CD PRO A 4 -10.184 -5.855 -8.838 1.00 0.00 C ATOM 0 HA PRO A 4 -9.052 -8.185 -7.285 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -8.407 -7.586 -10.228 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -9.256 -8.975 -9.578 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -10.701 -6.962 -10.645 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -11.274 -7.715 -9.170 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -9.813 -5.079 -9.507 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -11.102 -5.476 -8.389 1.00 0.00 H new ATOM 72 N GLY A 5 -6.745 -8.414 -6.837 1.00 0.00 N ATOM 73 CA GLY A 5 -5.366 -8.853 -6.598 1.00 0.00 C ATOM 74 C GLY A 5 -4.434 -7.807 -5.981 1.00 0.00 C ATOM 75 O GLY A 5 -3.285 -8.132 -5.692 1.00 0.00 O ATOM 0 H GLY A 5 -7.389 -8.717 -6.107 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.390 -9.723 -5.942 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.939 -9.180 -7.546 1.00 0.00 H new ATOM 79 N TRP A 6 -4.898 -6.566 -5.791 1.00 0.00 N ATOM 80 CA TRP A 6 -4.133 -5.479 -5.178 1.00 0.00 C ATOM 81 C TRP A 6 -4.153 -5.588 -3.653 1.00 0.00 C ATOM 82 O TRP A 6 -5.177 -5.279 -3.053 1.00 0.00 O ATOM 83 CB TRP A 6 -4.747 -4.139 -5.596 1.00 0.00 C ATOM 84 CG TRP A 6 -4.499 -3.725 -7.010 1.00 0.00 C ATOM 85 CD1 TRP A 6 -5.310 -3.949 -8.069 1.00 0.00 C ATOM 86 CD2 TRP A 6 -3.357 -2.985 -7.526 1.00 0.00 C ATOM 87 NE1 TRP A 6 -4.745 -3.393 -9.202 1.00 0.00 N ATOM 88 CE2 TRP A 6 -3.535 -2.788 -8.926 1.00 0.00 C ATOM 89 CE3 TRP A 6 -2.180 -2.473 -6.944 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -2.591 -2.114 -9.714 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -1.235 -1.786 -7.722 1.00 0.00 C ATOM 92 CH2 TRP A 6 -1.432 -1.604 -9.102 1.00 0.00 C ATOM 0 H TRP A 6 -5.839 -6.285 -6.067 1.00 0.00 H new ATOM 0 HA TRP A 6 -3.099 -5.546 -5.516 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.824 -4.188 -5.435 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.361 -3.362 -4.936 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -6.251 -4.479 -8.035 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -5.170 -3.426 -10.129 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -2.003 -2.611 -5.888 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -2.752 -1.988 -10.775 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.345 -1.392 -7.254 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -0.696 -1.075 -9.690 1.00 0.00 H new ATOM 103 N GLU A 7 -3.049 -5.972 -3.001 1.00 0.00 N ATOM 104 CA GLU A 7 -2.994 -5.969 -1.531 1.00 0.00 C ATOM 105 C GLU A 7 -1.636 -5.530 -0.937 1.00 0.00 C ATOM 106 O GLU A 7 -0.598 -5.520 -1.601 1.00 0.00 O ATOM 107 CB GLU A 7 -3.618 -7.255 -0.943 1.00 0.00 C ATOM 108 CG GLU A 7 -3.241 -8.602 -1.579 1.00 0.00 C ATOM 109 CD GLU A 7 -1.816 -9.027 -1.255 1.00 0.00 C ATOM 110 OE1 GLU A 7 -1.391 -8.845 -0.090 1.00 0.00 O ATOM 111 OE2 GLU A 7 -1.098 -9.523 -2.157 1.00 0.00 O ATOM 0 H GLU A 7 -2.193 -6.285 -3.458 1.00 0.00 H new ATOM 0 HA GLU A 7 -3.637 -5.160 -1.186 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -3.354 -7.300 0.114 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -4.702 -7.153 -0.996 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -3.932 -9.369 -1.231 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -3.358 -8.534 -2.661 1.00 0.00 H new ATOM 118 N LYS A 8 -1.695 -5.099 0.332 1.00 0.00 N ATOM 119 CA LYS A 8 -0.662 -4.424 1.125 1.00 0.00 C ATOM 120 C LYS A 8 0.727 -5.080 1.159 1.00 0.00 C ATOM 121 O LYS A 8 0.860 -6.301 1.298 1.00 0.00 O ATOM 122 CB LYS A 8 -1.201 -4.154 2.551 1.00 0.00 C ATOM 123 CG LYS A 8 -1.214 -5.347 3.532 1.00 0.00 C ATOM 124 CD LYS A 8 -2.254 -6.456 3.256 1.00 0.00 C ATOM 125 CE LYS A 8 -1.682 -7.863 3.482 1.00 0.00 C ATOM 126 NZ LYS A 8 -0.736 -8.257 2.410 1.00 0.00 N ATOM 0 H LYS A 8 -2.547 -5.227 0.878 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.468 -3.490 0.598 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.603 -3.357 2.994 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.220 -3.777 2.463 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.223 -5.801 3.530 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.386 -4.961 4.537 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.118 -6.310 3.904 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.608 -6.371 2.229 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.173 -7.897 4.445 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.499 -8.583 3.528 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.128 -9.029 2.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.269 -8.577 1.577 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.146 -7.441 2.150 1.00 0.00 H new ATOM 140 N ARG A 9 1.768 -4.245 1.143 1.00 0.00 N ATOM 141 CA ARG A 9 3.193 -4.586 1.307 1.00 0.00 C ATOM 142 C ARG A 9 3.927 -3.491 2.093 1.00 0.00 C ATOM 143 O ARG A 9 3.579 -2.315 1.998 1.00 0.00 O ATOM 144 CB ARG A 9 3.871 -4.686 -0.070 1.00 0.00 C ATOM 145 CG ARG A 9 3.424 -5.824 -0.988 1.00 0.00 C ATOM 146 CD ARG A 9 3.812 -7.223 -0.498 1.00 0.00 C ATOM 147 NE ARG A 9 3.274 -8.263 -1.398 1.00 0.00 N ATOM 148 CZ ARG A 9 2.014 -8.683 -1.420 1.00 0.00 C ATOM 149 NH1 ARG A 9 1.130 -8.219 -0.583 1.00 0.00 N ATOM 150 NH2 ARG A 9 1.582 -9.568 -2.280 1.00 0.00 N ATOM 0 H ARG A 9 1.634 -3.243 1.006 1.00 0.00 H new ATOM 0 HA ARG A 9 3.244 -5.535 1.840 1.00 0.00 H new ATOM 0 HB2 ARG A 9 3.709 -3.745 -0.595 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.945 -4.782 0.089 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.341 -5.779 -1.101 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.854 -5.667 -1.977 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.898 -7.307 -0.446 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.432 -7.378 0.512 1.00 0.00 H new ATOM 0 HE ARG A 9 3.923 -8.694 -2.056 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.400 -7.519 0.108 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.168 -8.556 -0.618 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.221 -9.964 -2.969 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.606 -9.863 -2.262 1.00 0.00 H new ATOM 164 N MET A 10 4.988 -3.878 2.806 1.00 0.00 N ATOM 165 CA MET A 10 5.931 -2.953 3.443 1.00 0.00 C ATOM 166 C MET A 10 6.990 -2.486 2.435 1.00 0.00 C ATOM 167 O MET A 10 7.509 -3.283 1.654 1.00 0.00 O ATOM 168 CB MET A 10 6.602 -3.660 4.633 1.00 0.00 C ATOM 169 CG MET A 10 7.491 -2.734 5.472 1.00 0.00 C ATOM 170 SD MET A 10 6.607 -1.384 6.294 1.00 0.00 S ATOM 171 CE MET A 10 8.016 -0.422 6.899 1.00 0.00 C ATOM 0 H MET A 10 5.220 -4.859 2.960 1.00 0.00 H new ATOM 0 HA MET A 10 5.391 -2.075 3.798 1.00 0.00 H new ATOM 0 HB2 MET A 10 5.831 -4.088 5.273 1.00 0.00 H new ATOM 0 HB3 MET A 10 7.204 -4.489 4.261 1.00 0.00 H new ATOM 0 HG2 MET A 10 8.002 -3.330 6.228 1.00 0.00 H new ATOM 0 HG3 MET A 10 8.260 -2.308 4.828 1.00 0.00 H new ATOM 0 HE1 MET A 10 7.654 0.455 7.435 1.00 0.00 H new ATOM 0 HE2 MET A 10 8.615 -1.037 7.571 1.00 0.00 H new ATOM 0 HE3 MET A 10 8.629 -0.104 6.055 1.00 0.00 H new ATOM 181 N PHE A 11 7.350 -1.203 2.495 1.00 0.00 N ATOM 182 CA PHE A 11 8.441 -0.585 1.745 1.00 0.00 C ATOM 183 C PHE A 11 9.603 -0.279 2.698 1.00 0.00 C ATOM 184 O PHE A 11 9.456 0.509 3.637 1.00 0.00 O ATOM 185 CB PHE A 11 7.932 0.680 1.040 1.00 0.00 C ATOM 186 CG PHE A 11 8.885 1.233 0.002 1.00 0.00 C ATOM 187 CD1 PHE A 11 9.073 0.540 -1.210 1.00 0.00 C ATOM 188 CD2 PHE A 11 9.561 2.447 0.226 1.00 0.00 C ATOM 189 CE1 PHE A 11 9.938 1.056 -2.190 1.00 0.00 C ATOM 190 CE2 PHE A 11 10.419 2.967 -0.761 1.00 0.00 C ATOM 191 CZ PHE A 11 10.611 2.270 -1.966 1.00 0.00 C ATOM 0 H PHE A 11 6.865 -0.537 3.096 1.00 0.00 H new ATOM 0 HA PHE A 11 8.805 -1.268 0.977 1.00 0.00 H new ATOM 0 HB2 PHE A 11 6.979 0.458 0.561 1.00 0.00 H new ATOM 0 HB3 PHE A 11 7.741 1.449 1.789 1.00 0.00 H new ATOM 0 HD1 PHE A 11 8.552 -0.389 -1.386 1.00 0.00 H new ATOM 0 HD2 PHE A 11 9.421 2.979 1.155 1.00 0.00 H new ATOM 0 HE1 PHE A 11 10.086 0.520 -3.116 1.00 0.00 H new ATOM 0 HE2 PHE A 11 10.931 3.903 -0.592 1.00 0.00 H new ATOM 0 HZ PHE A 11 11.275 2.667 -2.720 1.00 0.00 H new ATOM 201 N ALA A 12 10.758 -0.914 2.463 1.00 0.00 N ATOM 202 CA ALA A 12 11.912 -0.924 3.370 1.00 0.00 C ATOM 203 C ALA A 12 12.489 0.459 3.737 1.00 0.00 C ATOM 204 O ALA A 12 13.162 0.576 4.758 1.00 0.00 O ATOM 205 CB ALA A 12 12.993 -1.818 2.752 1.00 0.00 C ATOM 0 H ALA A 12 10.920 -1.451 1.611 1.00 0.00 H new ATOM 0 HA ALA A 12 11.555 -1.314 4.323 1.00 0.00 H new ATOM 0 HB1 ALA A 12 13.863 -1.843 3.408 1.00 0.00 H new ATOM 0 HB2 ALA A 12 12.603 -2.828 2.629 1.00 0.00 H new ATOM 0 HB3 ALA A 12 13.282 -1.420 1.780 1.00 0.00 H new ATOM 211 N ASN A 13 12.200 1.513 2.960 1.00 0.00 N ATOM 212 CA ASN A 13 12.568 2.891 3.307 1.00 0.00 C ATOM 213 C ASN A 13 11.694 3.487 4.441 1.00 0.00 C ATOM 214 O ASN A 13 11.955 4.608 4.878 1.00 0.00 O ATOM 215 CB ASN A 13 12.515 3.747 2.024 1.00 0.00 C ATOM 216 CG ASN A 13 13.527 4.890 1.993 1.00 0.00 C ATOM 217 OD1 ASN A 13 14.303 5.022 1.063 1.00 0.00 O ATOM 218 ND2 ASN A 13 13.553 5.742 2.996 1.00 0.00 N ATOM 0 H ASN A 13 11.704 1.433 2.072 1.00 0.00 H new ATOM 0 HA ASN A 13 13.581 2.891 3.709 1.00 0.00 H new ATOM 0 HB2 ASN A 13 12.686 3.102 1.162 1.00 0.00 H new ATOM 0 HB3 ASN A 13 11.512 4.161 1.918 1.00 0.00 H new ATOM 0 HD21 ASN A 13 14.222 6.512 2.994 1.00 0.00 H new ATOM 0 HD22 ASN A 13 12.904 5.633 3.775 1.00 0.00 H new ATOM 225 N GLY A 14 10.658 2.772 4.905 1.00 0.00 N ATOM 226 CA GLY A 14 9.738 3.216 5.955 1.00 0.00 C ATOM 227 C GLY A 14 8.431 3.750 5.371 1.00 0.00 C ATOM 228 O GLY A 14 8.125 4.935 5.486 1.00 0.00 O ATOM 0 H GLY A 14 10.434 1.843 4.548 1.00 0.00 H new ATOM 0 HA2 GLY A 14 9.524 2.385 6.627 1.00 0.00 H new ATOM 0 HA3 GLY A 14 10.215 3.994 6.552 1.00 0.00 H new ATOM 232 N THR A 15 7.672 2.897 4.675 1.00 0.00 N ATOM 233 CA THR A 15 6.378 3.229 4.047 1.00 0.00 C ATOM 234 C THR A 15 5.603 1.925 3.786 1.00 0.00 C ATOM 235 O THR A 15 6.171 0.843 3.918 1.00 0.00 O ATOM 236 CB THR A 15 6.656 4.066 2.774 1.00 0.00 C ATOM 237 OG1 THR A 15 7.008 5.370 3.182 1.00 0.00 O ATOM 238 CG2 THR A 15 5.520 4.241 1.765 1.00 0.00 C ATOM 0 H THR A 15 7.945 1.926 4.526 1.00 0.00 H new ATOM 0 HA THR A 15 5.746 3.837 4.694 1.00 0.00 H new ATOM 0 HB THR A 15 7.427 3.495 2.257 1.00 0.00 H new ATOM 0 HG1 THR A 15 7.127 5.387 4.155 1.00 0.00 H new ATOM 0 HG21 THR A 15 5.866 4.849 0.929 1.00 0.00 H new ATOM 0 HG22 THR A 15 5.206 3.264 1.397 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.677 4.735 2.248 1.00 0.00 H new ATOM 246 N VAL A 16 4.323 1.999 3.409 1.00 0.00 N ATOM 247 CA VAL A 16 3.518 0.858 2.942 1.00 0.00 C ATOM 248 C VAL A 16 2.972 1.167 1.549 1.00 0.00 C ATOM 249 O VAL A 16 2.719 2.324 1.220 1.00 0.00 O ATOM 250 CB VAL A 16 2.408 0.525 3.970 1.00 0.00 C ATOM 251 CG1 VAL A 16 1.154 -0.168 3.406 1.00 0.00 C ATOM 252 CG2 VAL A 16 2.992 -0.402 5.040 1.00 0.00 C ATOM 0 H VAL A 16 3.801 2.875 3.419 1.00 0.00 H new ATOM 0 HA VAL A 16 4.136 -0.036 2.861 1.00 0.00 H new ATOM 0 HB VAL A 16 2.082 1.493 4.351 1.00 0.00 H new ATOM 0 HG11 VAL A 16 0.446 -0.353 4.214 1.00 0.00 H new ATOM 0 HG12 VAL A 16 0.690 0.473 2.656 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.437 -1.116 2.948 1.00 0.00 H new ATOM 0 HG21 VAL A 16 2.221 -0.645 5.771 1.00 0.00 H new ATOM 0 HG22 VAL A 16 3.349 -1.319 4.571 1.00 0.00 H new ATOM 0 HG23 VAL A 16 3.822 0.097 5.540 1.00 0.00 H new ATOM 262 N TYR A 17 2.793 0.122 0.739 1.00 0.00 N ATOM 263 CA TYR A 17 2.219 0.219 -0.604 1.00 0.00 C ATOM 264 C TYR A 17 1.288 -0.969 -0.892 1.00 0.00 C ATOM 265 O TYR A 17 1.145 -1.861 -0.055 1.00 0.00 O ATOM 266 CB TYR A 17 3.386 0.325 -1.605 1.00 0.00 C ATOM 267 CG TYR A 17 4.147 -0.953 -1.906 1.00 0.00 C ATOM 268 CD1 TYR A 17 5.182 -1.364 -1.045 1.00 0.00 C ATOM 269 CD2 TYR A 17 3.864 -1.698 -3.069 1.00 0.00 C ATOM 270 CE1 TYR A 17 5.963 -2.488 -1.363 1.00 0.00 C ATOM 271 CE2 TYR A 17 4.629 -2.837 -3.379 1.00 0.00 C ATOM 272 CZ TYR A 17 5.691 -3.226 -2.535 1.00 0.00 C ATOM 273 OH TYR A 17 6.431 -4.326 -2.833 1.00 0.00 O ATOM 0 H TYR A 17 3.047 -0.830 1.002 1.00 0.00 H new ATOM 0 HA TYR A 17 1.593 1.107 -0.697 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.994 0.716 -2.544 1.00 0.00 H new ATOM 0 HB3 TYR A 17 4.094 1.061 -1.224 1.00 0.00 H new ATOM 0 HD1 TYR A 17 5.377 -0.813 -0.137 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.059 -1.394 -3.722 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.771 -2.787 -0.711 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.403 -3.414 -4.264 1.00 0.00 H new ATOM 0 HH TYR A 17 6.112 -4.717 -3.673 1.00 0.00 H new ATOM 283 N TYR A 18 0.684 -1.014 -2.082 1.00 0.00 N ATOM 284 CA TYR A 18 -0.134 -2.127 -2.570 1.00 0.00 C ATOM 285 C TYR A 18 0.487 -2.763 -3.813 1.00 0.00 C ATOM 286 O TYR A 18 0.839 -2.073 -4.770 1.00 0.00 O ATOM 287 CB TYR A 18 -1.572 -1.656 -2.834 1.00 0.00 C ATOM 288 CG TYR A 18 -2.383 -1.591 -1.558 1.00 0.00 C ATOM 289 CD1 TYR A 18 -2.039 -0.663 -0.561 1.00 0.00 C ATOM 290 CD2 TYR A 18 -3.436 -2.497 -1.334 1.00 0.00 C ATOM 291 CE1 TYR A 18 -2.679 -0.688 0.681 1.00 0.00 C ATOM 292 CE2 TYR A 18 -4.113 -2.498 -0.101 1.00 0.00 C ATOM 293 CZ TYR A 18 -3.728 -1.603 0.918 1.00 0.00 C ATOM 294 OH TYR A 18 -4.394 -1.599 2.103 1.00 0.00 O ATOM 0 H TYR A 18 0.753 -0.251 -2.755 1.00 0.00 H new ATOM 0 HA TYR A 18 -0.168 -2.896 -1.798 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.552 -0.672 -3.303 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -2.054 -2.335 -3.537 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -1.275 0.075 -0.756 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -3.724 -3.192 -2.109 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -2.371 -0.007 1.460 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -4.929 -3.186 0.065 1.00 0.00 H new ATOM 0 HH TYR A 18 -5.300 -1.947 1.970 1.00 0.00 H new ATOM 304 N PHE A 19 0.600 -4.094 -3.785 1.00 0.00 N ATOM 305 CA PHE A 19 1.133 -4.936 -4.853 1.00 0.00 C ATOM 306 C PHE A 19 0.001 -5.746 -5.478 1.00 0.00 C ATOM 307 O PHE A 19 -0.842 -6.292 -4.763 1.00 0.00 O ATOM 308 CB PHE A 19 2.191 -5.861 -4.239 1.00 0.00 C ATOM 309 CG PHE A 19 2.761 -6.949 -5.134 1.00 0.00 C ATOM 310 CD1 PHE A 19 2.136 -8.211 -5.227 1.00 0.00 C ATOM 311 CD2 PHE A 19 3.968 -6.724 -5.821 1.00 0.00 C ATOM 312 CE1 PHE A 19 2.727 -9.233 -5.990 1.00 0.00 C ATOM 313 CE2 PHE A 19 4.533 -7.734 -6.616 1.00 0.00 C ATOM 314 CZ PHE A 19 3.909 -8.989 -6.708 1.00 0.00 C ATOM 0 H PHE A 19 0.306 -4.639 -2.974 1.00 0.00 H new ATOM 0 HA PHE A 19 1.586 -4.330 -5.638 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.018 -5.244 -3.888 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.755 -6.338 -3.361 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.204 -8.391 -4.712 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.463 -5.768 -5.736 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.270 -10.211 -6.024 1.00 0.00 H new ATOM 0 HE2 PHE A 19 5.448 -7.546 -7.157 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.336 -9.763 -7.328 1.00 0.00 H new ATOM 324 N ASN A 20 -0.007 -5.842 -6.808 1.00 0.00 N ATOM 325 CA ASN A 20 -0.993 -6.630 -7.529 1.00 0.00 C ATOM 326 C ASN A 20 -0.483 -8.050 -7.795 1.00 0.00 C ATOM 327 O ASN A 20 0.255 -8.285 -8.753 1.00 0.00 O ATOM 328 CB ASN A 20 -1.396 -5.916 -8.817 1.00 0.00 C ATOM 329 CG ASN A 20 -2.555 -6.671 -9.432 1.00 0.00 C ATOM 330 OD1 ASN A 20 -2.359 -7.604 -10.199 1.00 0.00 O ATOM 331 ND2 ASN A 20 -3.762 -6.341 -9.036 1.00 0.00 N ATOM 0 H ASN A 20 0.671 -5.375 -7.410 1.00 0.00 H new ATOM 0 HA ASN A 20 -1.883 -6.729 -6.908 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.682 -4.885 -8.607 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.556 -5.879 -9.510 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -4.570 -6.868 -9.368 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -3.892 -5.558 -8.396 1.00 0.00 H new ATOM 338 N HIS A 21 -0.902 -9.022 -6.983 1.00 0.00 N ATOM 339 CA HIS A 21 -0.431 -10.403 -7.116 1.00 0.00 C ATOM 340 C HIS A 21 -1.008 -11.181 -8.315 1.00 0.00 C ATOM 341 O HIS A 21 -0.701 -12.361 -8.466 1.00 0.00 O ATOM 342 CB HIS A 21 -0.582 -11.127 -5.770 1.00 0.00 C ATOM 343 CG HIS A 21 -1.999 -11.308 -5.290 1.00 0.00 C ATOM 344 ND1 HIS A 21 -2.494 -10.818 -4.107 1.00 0.00 N ATOM 345 CD2 HIS A 21 -3.004 -12.003 -5.909 1.00 0.00 C ATOM 346 CE1 HIS A 21 -3.782 -11.191 -4.022 1.00 0.00 C ATOM 347 NE2 HIS A 21 -4.139 -11.911 -5.097 1.00 0.00 N ATOM 0 H HIS A 21 -1.568 -8.878 -6.224 1.00 0.00 H new ATOM 0 HA HIS A 21 0.628 -10.358 -7.369 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -0.115 -12.109 -5.850 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -0.028 -10.571 -5.013 1.00 0.00 H new ATOM 0 HD1 HIS A 21 -1.978 -10.271 -3.418 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -2.933 -12.526 -6.851 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -4.440 -10.945 -3.201 1.00 0.00 H new ATOM 355 N ILE A 22 -1.805 -10.540 -9.184 1.00 0.00 N ATOM 356 CA ILE A 22 -2.248 -11.109 -10.468 1.00 0.00 C ATOM 357 C ILE A 22 -1.318 -10.659 -11.620 1.00 0.00 C ATOM 358 O ILE A 22 -1.270 -11.317 -12.657 1.00 0.00 O ATOM 359 CB ILE A 22 -3.744 -10.753 -10.702 1.00 0.00 C ATOM 360 CG1 ILE A 22 -4.618 -11.369 -9.579 1.00 0.00 C ATOM 361 CG2 ILE A 22 -4.253 -11.224 -12.078 1.00 0.00 C ATOM 362 CD1 ILE A 22 -6.094 -10.948 -9.611 1.00 0.00 C ATOM 0 H ILE A 22 -2.165 -9.601 -9.013 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.176 -12.196 -10.440 1.00 0.00 H new ATOM 0 HB ILE A 22 -3.823 -9.666 -10.681 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.563 -12.455 -9.649 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.195 -11.090 -8.614 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.302 -10.951 -12.191 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.668 -10.748 -12.865 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -4.150 -12.306 -12.153 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.627 -11.427 -8.790 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.166 -9.865 -9.508 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.539 -11.252 -10.559 1.00 0.00 H new ATOM 374 N THR A 23 -0.551 -9.571 -11.443 1.00 0.00 N ATOM 375 CA THR A 23 0.213 -8.915 -12.527 1.00 0.00 C ATOM 376 C THR A 23 1.623 -8.447 -12.149 1.00 0.00 C ATOM 377 O THR A 23 2.365 -8.027 -13.034 1.00 0.00 O ATOM 378 CB THR A 23 -0.533 -7.668 -13.030 1.00 0.00 C ATOM 379 OG1 THR A 23 -0.661 -6.755 -11.962 1.00 0.00 O ATOM 380 CG2 THR A 23 -1.925 -7.958 -13.596 1.00 0.00 C ATOM 0 H THR A 23 -0.440 -9.115 -10.537 1.00 0.00 H new ATOM 0 HA THR A 23 0.308 -9.695 -13.283 1.00 0.00 H new ATOM 0 HB THR A 23 0.059 -7.262 -13.850 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.139 -7.183 -11.221 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.384 -7.027 -13.929 1.00 0.00 H new ATOM 0 HG22 THR A 23 -1.839 -8.642 -14.440 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.545 -8.412 -12.823 1.00 0.00 H new ATOM 388 N ASN A 24 1.996 -8.482 -10.863 1.00 0.00 N ATOM 389 CA ASN A 24 3.213 -7.881 -10.314 1.00 0.00 C ATOM 390 C ASN A 24 3.233 -6.333 -10.422 1.00 0.00 C ATOM 391 O ASN A 24 4.279 -5.722 -10.193 1.00 0.00 O ATOM 392 CB ASN A 24 4.454 -8.604 -10.889 1.00 0.00 C ATOM 393 CG ASN A 24 5.663 -8.616 -9.962 1.00 0.00 C ATOM 394 OD1 ASN A 24 6.064 -9.648 -9.450 1.00 0.00 O ATOM 395 ND2 ASN A 24 6.272 -7.478 -9.713 1.00 0.00 N ATOM 0 H ASN A 24 1.434 -8.949 -10.151 1.00 0.00 H new ATOM 0 HA ASN A 24 3.234 -8.039 -9.236 1.00 0.00 H new ATOM 0 HB2 ASN A 24 4.183 -9.633 -11.125 1.00 0.00 H new ATOM 0 HB3 ASN A 24 4.736 -8.125 -11.827 1.00 0.00 H new ATOM 0 HD21 ASN A 24 7.080 -7.458 -9.091 1.00 0.00 H new ATOM 0 HD22 ASN A 24 5.936 -6.615 -10.141 1.00 0.00 H new ATOM 402 N ALA A 25 2.107 -5.670 -10.748 1.00 0.00 N ATOM 403 CA ALA A 25 2.023 -4.208 -10.647 1.00 0.00 C ATOM 404 C ALA A 25 2.130 -3.736 -9.177 1.00 0.00 C ATOM 405 O ALA A 25 2.039 -4.533 -8.236 1.00 0.00 O ATOM 406 CB ALA A 25 0.730 -3.722 -11.316 1.00 0.00 C ATOM 0 H ALA A 25 1.254 -6.121 -11.079 1.00 0.00 H new ATOM 0 HA ALA A 25 2.869 -3.766 -11.173 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.667 -2.636 -11.241 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.732 -4.014 -12.366 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -0.129 -4.170 -10.816 1.00 0.00 H new ATOM 412 N SER A 26 2.355 -2.439 -8.940 1.00 0.00 N ATOM 413 CA SER A 26 2.458 -1.877 -7.584 1.00 0.00 C ATOM 414 C SER A 26 2.203 -0.369 -7.570 1.00 0.00 C ATOM 415 O SER A 26 2.516 0.313 -8.544 1.00 0.00 O ATOM 416 CB SER A 26 3.846 -2.166 -7.006 1.00 0.00 C ATOM 417 OG SER A 26 3.948 -3.548 -6.731 1.00 0.00 O ATOM 0 H SER A 26 2.471 -1.748 -9.681 1.00 0.00 H new ATOM 0 HA SER A 26 1.691 -2.352 -6.972 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.619 -1.864 -7.713 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.003 -1.588 -6.095 1.00 0.00 H new ATOM 0 HG SER A 26 3.108 -3.992 -6.971 1.00 0.00 H new ATOM 423 N GLN A 27 1.649 0.144 -6.463 1.00 0.00 N ATOM 424 CA GLN A 27 1.388 1.573 -6.261 1.00 0.00 C ATOM 425 C GLN A 27 1.368 1.913 -4.758 1.00 0.00 C ATOM 426 O GLN A 27 0.991 1.080 -3.935 1.00 0.00 O ATOM 427 CB GLN A 27 0.050 1.950 -6.939 1.00 0.00 C ATOM 428 CG GLN A 27 0.114 3.243 -7.768 1.00 0.00 C ATOM 429 CD GLN A 27 0.439 4.484 -6.945 1.00 0.00 C ATOM 430 OE1 GLN A 27 1.591 4.772 -6.644 1.00 0.00 O ATOM 431 NE2 GLN A 27 -0.552 5.234 -6.512 1.00 0.00 N ATOM 0 H GLN A 27 1.366 -0.433 -5.671 1.00 0.00 H new ATOM 0 HA GLN A 27 2.188 2.156 -6.717 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.262 1.130 -7.586 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.717 2.060 -6.172 1.00 0.00 H new ATOM 0 HG2 GLN A 27 0.867 3.127 -8.547 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.843 3.391 -8.269 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -1.514 5.000 -6.759 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -0.358 6.049 -5.930 1.00 0.00 H new ATOM 440 N PHE A 28 1.756 3.142 -4.400 1.00 0.00 N ATOM 441 CA PHE A 28 1.876 3.624 -3.017 1.00 0.00 C ATOM 442 C PHE A 28 0.564 4.119 -2.388 1.00 0.00 C ATOM 443 O PHE A 28 0.534 4.414 -1.196 1.00 0.00 O ATOM 444 CB PHE A 28 2.950 4.718 -2.972 1.00 0.00 C ATOM 445 CG PHE A 28 4.346 4.186 -3.225 1.00 0.00 C ATOM 446 CD1 PHE A 28 4.998 3.454 -2.215 1.00 0.00 C ATOM 447 CD2 PHE A 28 4.986 4.393 -4.463 1.00 0.00 C ATOM 448 CE1 PHE A 28 6.288 2.941 -2.431 1.00 0.00 C ATOM 449 CE2 PHE A 28 6.277 3.879 -4.680 1.00 0.00 C ATOM 450 CZ PHE A 28 6.930 3.156 -3.663 1.00 0.00 C ATOM 0 H PHE A 28 2.004 3.854 -5.087 1.00 0.00 H new ATOM 0 HA PHE A 28 2.161 2.766 -2.408 1.00 0.00 H new ATOM 0 HB2 PHE A 28 2.717 5.480 -3.716 1.00 0.00 H new ATOM 0 HB3 PHE A 28 2.924 5.206 -1.998 1.00 0.00 H new ATOM 0 HD1 PHE A 28 4.504 3.286 -1.269 1.00 0.00 H new ATOM 0 HD2 PHE A 28 4.486 4.946 -5.244 1.00 0.00 H new ATOM 0 HE1 PHE A 28 6.786 2.382 -1.652 1.00 0.00 H new ATOM 0 HE2 PHE A 28 6.769 4.039 -5.628 1.00 0.00 H new ATOM 0 HZ PHE A 28 7.924 2.767 -3.830 1.00 0.00 H new ATOM 460 N GLU A 29 -0.521 4.211 -3.160 1.00 0.00 N ATOM 461 CA GLU A 29 -1.857 4.462 -2.613 1.00 0.00 C ATOM 462 C GLU A 29 -2.404 3.265 -1.813 1.00 0.00 C ATOM 463 O GLU A 29 -1.877 2.156 -1.873 1.00 0.00 O ATOM 464 CB GLU A 29 -2.820 4.806 -3.764 1.00 0.00 C ATOM 465 CG GLU A 29 -3.161 3.586 -4.637 1.00 0.00 C ATOM 466 CD GLU A 29 -3.842 4.005 -5.938 1.00 0.00 C ATOM 467 OE1 GLU A 29 -3.095 4.475 -6.829 1.00 0.00 O ATOM 468 OE2 GLU A 29 -5.080 3.858 -6.018 1.00 0.00 O ATOM 0 H GLU A 29 -0.500 4.114 -4.175 1.00 0.00 H new ATOM 0 HA GLU A 29 -1.778 5.299 -1.919 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -3.740 5.221 -3.351 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -2.373 5.580 -4.387 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -2.250 3.033 -4.863 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -3.814 2.912 -4.083 1.00 0.00 H new ATOM 475 N ARG A 30 -3.528 3.493 -1.123 1.00 0.00 N ATOM 476 CA ARG A 30 -4.349 2.473 -0.472 1.00 0.00 C ATOM 477 C ARG A 30 -5.674 2.423 -1.250 1.00 0.00 C ATOM 478 O ARG A 30 -6.528 3.281 -1.019 1.00 0.00 O ATOM 479 CB ARG A 30 -4.505 2.778 1.025 1.00 0.00 C ATOM 480 CG ARG A 30 -5.405 1.729 1.692 1.00 0.00 C ATOM 481 CD ARG A 30 -5.251 1.715 3.215 1.00 0.00 C ATOM 482 NE ARG A 30 -5.983 0.582 3.805 1.00 0.00 N ATOM 483 CZ ARG A 30 -6.026 0.232 5.083 1.00 0.00 C ATOM 484 NH1 ARG A 30 -5.397 0.920 6.008 1.00 0.00 N ATOM 485 NH2 ARG A 30 -6.705 -0.820 5.460 1.00 0.00 N ATOM 0 H ARG A 30 -3.903 4.433 -1.000 1.00 0.00 H new ATOM 0 HA ARG A 30 -3.889 1.485 -0.499 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -3.527 2.786 1.505 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.933 3.772 1.158 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -6.445 1.931 1.436 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -5.165 0.742 1.296 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -4.195 1.648 3.477 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -5.624 2.651 3.631 1.00 0.00 H new ATOM 0 HE ARG A 30 -6.517 0.001 3.158 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -4.858 1.747 5.751 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -5.448 0.628 6.984 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -7.206 -1.378 4.769 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -6.733 -1.083 6.445 1.00 0.00 H new ATOM 499 N PRO A 31 -5.858 1.478 -2.193 1.00 0.00 N ATOM 500 CA PRO A 31 -6.977 1.470 -3.136 1.00 0.00 C ATOM 501 C PRO A 31 -8.300 0.988 -2.514 1.00 0.00 C ATOM 502 O PRO A 31 -8.952 0.047 -2.974 1.00 0.00 O ATOM 503 CB PRO A 31 -6.469 0.635 -4.314 1.00 0.00 C ATOM 504 CG PRO A 31 -5.538 -0.390 -3.668 1.00 0.00 C ATOM 505 CD PRO A 31 -4.987 0.337 -2.440 1.00 0.00 C ATOM 0 HA PRO A 31 -7.255 2.472 -3.463 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -7.290 0.151 -4.843 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -5.941 1.251 -5.041 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -6.074 -1.297 -3.388 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -4.740 -0.689 -4.347 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -4.967 -0.327 -1.576 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -3.962 0.665 -2.614 1.00 0.00 H new ATOM 513 N SER A 32 -8.752 1.696 -1.476 1.00 0.00 N ATOM 514 CA SER A 32 -10.038 1.514 -0.783 1.00 0.00 C ATOM 515 C SER A 32 -10.218 0.158 -0.065 1.00 0.00 C ATOM 516 O SER A 32 -11.339 -0.358 0.023 1.00 0.00 O ATOM 517 CB SER A 32 -11.196 1.868 -1.732 1.00 0.00 C ATOM 518 OG SER A 32 -11.396 0.846 -2.691 1.00 0.00 O ATOM 0 H SER A 32 -8.203 2.454 -1.071 1.00 0.00 H new ATOM 0 HA SER A 32 -10.044 2.216 0.051 1.00 0.00 H new ATOM 0 HB2 SER A 32 -12.110 2.016 -1.157 1.00 0.00 H new ATOM 0 HB3 SER A 32 -10.982 2.809 -2.238 1.00 0.00 H new ATOM 0 HG SER A 32 -10.663 0.198 -2.636 1.00 0.00 H new ATOM 524 N GLY A 33 -9.120 -0.411 0.454 1.00 0.00 N ATOM 525 CA GLY A 33 -9.110 -1.580 1.341 1.00 0.00 C ATOM 526 C GLY A 33 -7.901 -1.583 2.267 1.00 0.00 C ATOM 527 O GLY A 33 -6.791 -1.215 1.819 1.00 0.00 O ATOM 528 OXT GLY A 33 -8.083 -1.878 3.462 1.00 0.00 O ATOM 0 H GLY A 33 -8.183 -0.057 0.260 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -10.023 -1.591 1.937 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -9.110 -2.490 0.741 1.00 0.00 H new TER 532 GLY A 33