USER MOD reduce.3.24.130724 H: found=0, std=0, add=251, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 249 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 8 LYS NZ :NH3+ -138:sc= 0.446 (180deg=0) USER MOD Set 1.2: A 27 ASN : amide:sc= -1.11! K(o=-0.66!,f=-1.9) USER MOD Single : A 1 ASP N :NH3+ -143:sc= 0.413 (180deg=0.113) USER MOD Single : A 4 LYS NZ :NH3+ -123:sc= 1.01 (180deg=0.0547) USER MOD Single : A 10 ASN : amide:sc= 0 K(o=0,f=-0.69) USER MOD Single : A 13 ASN :FLIP amide:sc= -0.367 F(o=-1.8!,f=-0.37) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 169:sc= -0.0137 (180deg=-0.144) USER MOD Single : A 24 SER OG : rot 180:sc= 0.0432 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 HIS : no HE2:sc= 0.718 K(o=0.72,f=-2.3!) USER MOD Single : A 30 LYS NZ :NH3+ 164:sc= -0.0177 (180deg=-0.219) USER MOD Single : A 32 HIS :FLIP no HD1:sc= -0.133 F(o=-0.7,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -11.420 -5.331 -2.207 1.00 0.00 N ATOM 2 CA ASP A 1 -10.124 -5.985 -2.268 1.00 0.00 C ATOM 3 C ASP A 1 -9.053 -4.953 -2.025 1.00 0.00 C ATOM 4 O ASP A 1 -9.269 -3.756 -2.242 1.00 0.00 O ATOM 5 CB ASP A 1 -9.919 -6.701 -3.624 1.00 0.00 C ATOM 6 CG ASP A 1 -9.869 -5.774 -4.804 1.00 0.00 C ATOM 7 OD1 ASP A 1 -10.808 -4.990 -4.995 1.00 0.00 O ATOM 8 OD2 ASP A 1 -8.885 -5.812 -5.573 1.00 0.00 O ATOM 0 H1 ASP A 1 -12.109 -5.967 -1.757 1.00 0.00 H new ATOM 0 H2 ASP A 1 -11.342 -4.456 -1.650 1.00 0.00 H new ATOM 0 H3 ASP A 1 -11.738 -5.101 -3.170 1.00 0.00 H new ATOM 0 HA ASP A 1 -10.068 -6.754 -1.498 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -8.992 -7.272 -3.585 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -10.728 -7.416 -3.771 1.00 0.00 H new ATOM 15 N CYS A 2 -7.924 -5.392 -1.553 1.00 0.00 N ATOM 16 CA CYS A 2 -6.839 -4.503 -1.200 1.00 0.00 C ATOM 17 C CYS A 2 -6.006 -4.118 -2.426 1.00 0.00 C ATOM 18 O CYS A 2 -6.116 -4.759 -3.488 1.00 0.00 O ATOM 19 CB CYS A 2 -6.000 -5.165 -0.111 1.00 0.00 C ATOM 20 SG CYS A 2 -5.698 -6.947 -0.407 1.00 0.00 S ATOM 0 H CYS A 2 -7.721 -6.380 -1.399 1.00 0.00 H new ATOM 0 HA CYS A 2 -7.242 -3.568 -0.812 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -5.043 -4.649 -0.037 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.503 -5.044 0.849 1.00 0.00 H new ATOM 25 N LEU A 3 -5.199 -3.072 -2.294 1.00 0.00 N ATOM 26 CA LEU A 3 -4.366 -2.586 -3.386 1.00 0.00 C ATOM 27 C LEU A 3 -3.301 -3.622 -3.671 1.00 0.00 C ATOM 28 O LEU A 3 -2.765 -4.250 -2.740 1.00 0.00 O ATOM 29 CB LEU A 3 -3.721 -1.249 -3.029 1.00 0.00 C ATOM 30 CG LEU A 3 -4.665 -0.106 -2.655 1.00 0.00 C ATOM 31 CD1 LEU A 3 -3.869 1.102 -2.201 1.00 0.00 C ATOM 32 CD2 LEU A 3 -5.542 0.272 -3.825 1.00 0.00 C ATOM 0 H LEU A 3 -5.104 -2.539 -1.430 1.00 0.00 H new ATOM 0 HA LEU A 3 -4.983 -2.427 -4.270 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -3.039 -1.413 -2.195 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -3.116 -0.927 -3.877 1.00 0.00 H new ATOM 0 HG LEU A 3 -5.302 -0.446 -1.838 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -4.552 1.910 -1.937 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -3.268 0.836 -1.331 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -3.214 1.430 -3.008 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -6.205 1.087 -3.534 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -4.918 0.592 -4.659 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -6.137 -0.590 -4.127 1.00 0.00 H new ATOM 44 N LYS A 4 -3.004 -3.800 -4.922 1.00 0.00 N ATOM 45 CA LYS A 4 -2.149 -4.874 -5.364 1.00 0.00 C ATOM 46 C LYS A 4 -0.698 -4.412 -5.502 1.00 0.00 C ATOM 47 O LYS A 4 -0.368 -3.246 -5.221 1.00 0.00 O ATOM 48 CB LYS A 4 -2.704 -5.431 -6.679 1.00 0.00 C ATOM 49 CG LYS A 4 -4.191 -5.769 -6.573 1.00 0.00 C ATOM 50 CD LYS A 4 -4.770 -6.306 -7.866 1.00 0.00 C ATOM 51 CE LYS A 4 -6.296 -6.386 -7.788 1.00 0.00 C ATOM 52 NZ LYS A 4 -6.788 -7.216 -6.655 1.00 0.00 N ATOM 0 H LYS A 4 -3.347 -3.203 -5.675 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.142 -5.668 -4.618 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -2.554 -4.701 -7.474 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -2.147 -6.326 -6.958 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -4.335 -6.506 -5.783 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -4.741 -4.875 -6.279 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -4.477 -5.662 -8.695 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -4.360 -7.295 -8.070 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -6.701 -5.378 -7.693 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -6.679 -6.796 -8.722 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -7.396 -7.976 -7.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -5.978 -7.632 -6.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -7.334 -6.621 -6.000 1.00 0.00 H new ATOM 66 N PHE A 5 0.160 -5.326 -5.900 1.00 0.00 N ATOM 67 CA PHE A 5 1.578 -5.078 -6.015 1.00 0.00 C ATOM 68 C PHE A 5 1.876 -4.008 -7.053 1.00 0.00 C ATOM 69 O PHE A 5 1.519 -4.142 -8.222 1.00 0.00 O ATOM 70 CB PHE A 5 2.313 -6.385 -6.343 1.00 0.00 C ATOM 71 CG PHE A 5 3.796 -6.236 -6.509 1.00 0.00 C ATOM 72 CD1 PHE A 5 4.588 -5.856 -5.442 1.00 0.00 C ATOM 73 CD2 PHE A 5 4.395 -6.484 -7.729 1.00 0.00 C ATOM 74 CE1 PHE A 5 5.950 -5.726 -5.590 1.00 0.00 C ATOM 75 CE2 PHE A 5 5.755 -6.355 -7.884 1.00 0.00 C ATOM 76 CZ PHE A 5 6.536 -5.976 -6.812 1.00 0.00 C ATOM 0 H PHE A 5 -0.113 -6.275 -6.156 1.00 0.00 H new ATOM 0 HA PHE A 5 1.938 -4.703 -5.057 1.00 0.00 H new ATOM 0 HB2 PHE A 5 2.119 -7.106 -5.549 1.00 0.00 H new ATOM 0 HB3 PHE A 5 1.897 -6.801 -7.260 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.133 -5.659 -4.482 1.00 0.00 H new ATOM 0 HD2 PHE A 5 3.788 -6.783 -8.571 1.00 0.00 H new ATOM 0 HE1 PHE A 5 6.559 -5.428 -4.749 1.00 0.00 H new ATOM 0 HE2 PHE A 5 6.211 -6.550 -8.843 1.00 0.00 H new ATOM 0 HZ PHE A 5 7.605 -5.875 -6.930 1.00 0.00 H new ATOM 86 N GLY A 6 2.494 -2.933 -6.609 1.00 0.00 N ATOM 87 CA GLY A 6 2.865 -1.876 -7.504 1.00 0.00 C ATOM 88 C GLY A 6 1.758 -0.881 -7.686 1.00 0.00 C ATOM 89 O GLY A 6 1.713 -0.166 -8.689 1.00 0.00 O ATOM 0 H GLY A 6 2.746 -2.776 -5.633 1.00 0.00 H new ATOM 0 HA2 GLY A 6 3.749 -1.368 -7.119 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.136 -2.298 -8.472 1.00 0.00 H new ATOM 93 N TRP A 7 0.844 -0.844 -6.750 1.00 0.00 N ATOM 94 CA TRP A 7 -0.246 0.098 -6.817 1.00 0.00 C ATOM 95 C TRP A 7 0.061 1.358 -6.038 1.00 0.00 C ATOM 96 O TRP A 7 0.927 1.357 -5.156 1.00 0.00 O ATOM 97 CB TRP A 7 -1.564 -0.538 -6.372 1.00 0.00 C ATOM 98 CG TRP A 7 -2.180 -1.432 -7.417 1.00 0.00 C ATOM 99 CD1 TRP A 7 -1.533 -2.245 -8.306 1.00 0.00 C ATOM 100 CD2 TRP A 7 -3.571 -1.604 -7.666 1.00 0.00 C ATOM 101 NE1 TRP A 7 -2.441 -2.885 -9.103 1.00 0.00 N ATOM 102 CE2 TRP A 7 -3.699 -2.512 -8.731 1.00 0.00 C ATOM 103 CE3 TRP A 7 -4.719 -1.073 -7.098 1.00 0.00 C ATOM 104 CZ2 TRP A 7 -4.933 -2.895 -9.236 1.00 0.00 C ATOM 105 CZ3 TRP A 7 -5.938 -1.451 -7.593 1.00 0.00 C ATOM 106 CH2 TRP A 7 -6.042 -2.353 -8.654 1.00 0.00 C ATOM 0 H TRP A 7 0.832 -1.454 -5.933 1.00 0.00 H new ATOM 0 HA TRP A 7 -0.365 0.387 -7.861 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -1.391 -1.117 -5.465 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -2.271 0.251 -6.117 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -0.461 -2.364 -8.369 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -2.214 -3.536 -9.855 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -4.653 -0.373 -6.279 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -5.013 -3.593 -10.056 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -6.837 -1.044 -7.154 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -7.020 -2.627 -9.021 1.00 0.00 H new ATOM 117 N LYS A 8 -0.626 2.422 -6.397 1.00 0.00 N ATOM 118 CA LYS A 8 -0.469 3.726 -5.781 1.00 0.00 C ATOM 119 C LYS A 8 -1.028 3.677 -4.375 1.00 0.00 C ATOM 120 O LYS A 8 -2.148 3.187 -4.162 1.00 0.00 O ATOM 121 CB LYS A 8 -1.214 4.779 -6.621 1.00 0.00 C ATOM 122 CG LYS A 8 -1.145 6.218 -6.098 1.00 0.00 C ATOM 123 CD LYS A 8 0.275 6.773 -6.088 1.00 0.00 C ATOM 124 CE LYS A 8 0.869 6.878 -7.488 1.00 0.00 C ATOM 125 NZ LYS A 8 2.237 7.433 -7.471 1.00 0.00 N ATOM 0 H LYS A 8 -1.324 2.406 -7.141 1.00 0.00 H new ATOM 0 HA LYS A 8 0.586 3.997 -5.735 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.811 4.760 -7.634 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.262 4.487 -6.690 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.776 6.856 -6.717 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.551 6.253 -5.087 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.273 7.759 -5.622 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.908 6.132 -5.475 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.885 5.891 -7.950 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.230 7.509 -8.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.346 8.112 -8.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.404 7.916 -6.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.926 6.662 -7.585 1.00 0.00 H new ATOM 139 N CYS A 9 -0.275 4.179 -3.443 1.00 0.00 N ATOM 140 CA CYS A 9 -0.643 4.095 -2.054 1.00 0.00 C ATOM 141 C CYS A 9 -0.640 5.460 -1.380 1.00 0.00 C ATOM 142 O CYS A 9 -0.316 6.491 -2.000 1.00 0.00 O ATOM 143 CB CYS A 9 0.340 3.181 -1.348 1.00 0.00 C ATOM 144 SG CYS A 9 2.081 3.708 -1.550 1.00 0.00 S ATOM 0 H CYS A 9 0.609 4.657 -3.618 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.657 3.701 -1.990 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.098 3.147 -0.286 1.00 0.00 H new ATOM 0 HB3 CYS A 9 0.226 2.168 -1.733 1.00 0.00 H new ATOM 149 N ASN A 10 -1.027 5.461 -0.122 1.00 0.00 N ATOM 150 CA ASN A 10 -1.017 6.628 0.723 1.00 0.00 C ATOM 151 C ASN A 10 -0.351 6.242 2.018 1.00 0.00 C ATOM 152 O ASN A 10 -0.824 5.349 2.698 1.00 0.00 O ATOM 153 CB ASN A 10 -2.446 7.138 1.035 1.00 0.00 C ATOM 154 CG ASN A 10 -3.177 7.712 -0.161 1.00 0.00 C ATOM 155 OD1 ASN A 10 -2.564 8.247 -1.083 1.00 0.00 O ATOM 156 ND2 ASN A 10 -4.481 7.626 -0.157 1.00 0.00 N ATOM 0 H ASN A 10 -1.366 4.624 0.351 1.00 0.00 H new ATOM 0 HA ASN A 10 -0.487 7.429 0.207 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -3.032 6.315 1.444 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -2.386 7.902 1.810 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -5.020 8.009 -0.934 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -4.960 7.176 0.623 1.00 0.00 H new ATOM 163 N PRO A 11 0.755 6.891 2.393 1.00 0.00 N ATOM 164 CA PRO A 11 1.463 6.565 3.636 1.00 0.00 C ATOM 165 C PRO A 11 0.631 6.895 4.884 1.00 0.00 C ATOM 166 O PRO A 11 0.888 6.384 5.968 1.00 0.00 O ATOM 167 CB PRO A 11 2.733 7.421 3.581 1.00 0.00 C ATOM 168 CG PRO A 11 2.446 8.498 2.594 1.00 0.00 C ATOM 169 CD PRO A 11 1.433 7.951 1.626 1.00 0.00 C ATOM 0 HA PRO A 11 1.673 5.498 3.712 1.00 0.00 H new ATOM 0 HB2 PRO A 11 2.967 7.839 4.560 1.00 0.00 H new ATOM 0 HB3 PRO A 11 3.594 6.827 3.274 1.00 0.00 H new ATOM 0 HG2 PRO A 11 2.060 9.386 3.094 1.00 0.00 H new ATOM 0 HG3 PRO A 11 3.356 8.795 2.073 1.00 0.00 H new ATOM 0 HD2 PRO A 11 0.733 8.721 1.301 1.00 0.00 H new ATOM 0 HD3 PRO A 11 1.909 7.554 0.729 1.00 0.00 H new ATOM 177 N ARG A 12 -0.374 7.748 4.711 1.00 0.00 N ATOM 178 CA ARG A 12 -1.258 8.119 5.796 1.00 0.00 C ATOM 179 C ARG A 12 -2.253 7.017 6.089 1.00 0.00 C ATOM 180 O ARG A 12 -2.696 6.857 7.226 1.00 0.00 O ATOM 181 CB ARG A 12 -2.012 9.426 5.516 1.00 0.00 C ATOM 182 CG ARG A 12 -1.154 10.684 5.512 1.00 0.00 C ATOM 183 CD ARG A 12 -0.310 10.814 4.261 1.00 0.00 C ATOM 184 NE ARG A 12 0.626 11.924 4.351 1.00 0.00 N ATOM 185 CZ ARG A 12 1.510 12.252 3.417 1.00 0.00 C ATOM 186 NH1 ARG A 12 1.441 11.713 2.204 1.00 0.00 N ATOM 187 NH2 ARG A 12 2.428 13.157 3.681 1.00 0.00 N ATOM 0 H ARG A 12 -0.592 8.195 3.820 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.623 8.276 6.668 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.507 9.341 4.549 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.795 9.542 6.265 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.799 11.558 5.603 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -0.502 10.677 6.386 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.240 9.888 4.096 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.960 10.956 3.398 1.00 0.00 H new ATOM 0 HE ARG A 12 0.601 12.494 5.197 1.00 0.00 H new ATOM 0 HH11 ARG A 12 0.705 11.042 1.985 1.00 0.00 H new ATOM 0 HH12 ARG A 12 2.124 11.971 1.492 1.00 0.00 H new ATOM 0 HH21 ARG A 12 2.457 13.601 4.599 1.00 0.00 H new ATOM 0 HH22 ARG A 12 3.111 13.414 2.968 1.00 0.00 H new ATOM 201 N ASN A 13 -2.606 6.269 5.076 1.00 0.00 N ATOM 202 CA ASN A 13 -3.550 5.179 5.227 1.00 0.00 C ATOM 203 C ASN A 13 -3.301 4.148 4.151 1.00 0.00 C ATOM 204 O ASN A 13 -3.652 4.353 2.979 1.00 0.00 O ATOM 205 CB ASN A 13 -4.998 5.684 5.168 1.00 0.00 C ATOM 206 CG ASN A 13 -6.010 4.606 5.513 1.00 0.00 C ATOM 207 OD1 ASN A 13 -6.534 3.939 4.529 1.00 0.00 O flip ATOM 208 ND2 ASN A 13 -6.347 4.411 6.677 1.00 0.00 N flip ATOM 0 H ASN A 13 -2.253 6.392 4.127 1.00 0.00 H new ATOM 0 HA ASN A 13 -3.404 4.723 6.206 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -5.115 6.520 5.857 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -5.205 6.064 4.168 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -5.918 4.950 7.429 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -7.056 3.710 6.892 1.00 0.00 H new ATOM 215 N ASP A 14 -2.671 3.076 4.539 1.00 0.00 N ATOM 216 CA ASP A 14 -2.278 2.015 3.629 1.00 0.00 C ATOM 217 C ASP A 14 -3.474 1.122 3.347 1.00 0.00 C ATOM 218 O ASP A 14 -4.230 0.796 4.264 1.00 0.00 O ATOM 219 CB ASP A 14 -1.164 1.193 4.273 1.00 0.00 C ATOM 220 CG ASP A 14 -0.504 0.213 3.331 1.00 0.00 C ATOM 221 OD1 ASP A 14 -1.141 -0.799 2.952 1.00 0.00 O ATOM 222 OD2 ASP A 14 0.691 0.412 3.013 1.00 0.00 O ATOM 0 H ASP A 14 -2.408 2.903 5.509 1.00 0.00 H new ATOM 0 HA ASP A 14 -1.922 2.444 2.693 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -0.406 1.871 4.666 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -1.574 0.646 5.122 1.00 0.00 H new ATOM 227 N LYS A 15 -3.674 0.759 2.097 1.00 0.00 N ATOM 228 CA LYS A 15 -4.790 -0.106 1.719 1.00 0.00 C ATOM 229 C LYS A 15 -4.301 -1.303 0.927 1.00 0.00 C ATOM 230 O LYS A 15 -5.082 -1.982 0.247 1.00 0.00 O ATOM 231 CB LYS A 15 -5.832 0.672 0.894 1.00 0.00 C ATOM 232 CG LYS A 15 -6.514 1.809 1.640 1.00 0.00 C ATOM 233 CD LYS A 15 -7.320 1.314 2.836 1.00 0.00 C ATOM 234 CE LYS A 15 -8.527 0.483 2.428 1.00 0.00 C ATOM 235 NZ LYS A 15 -9.243 -0.032 3.609 1.00 0.00 N ATOM 0 H LYS A 15 -3.081 1.046 1.319 1.00 0.00 H new ATOM 0 HA LYS A 15 -5.260 -0.459 2.637 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -5.344 1.078 0.008 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -6.594 -0.025 0.547 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -5.762 2.520 1.981 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -7.173 2.345 0.957 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -6.675 0.718 3.482 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -7.655 2.170 3.422 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -9.203 1.090 1.826 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -8.204 -0.350 1.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -10.061 -0.595 3.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -8.603 -0.630 4.170 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -9.571 0.765 4.191 1.00 0.00 H new ATOM 249 N CYS A 16 -3.038 -1.592 1.034 1.00 0.00 N ATOM 250 CA CYS A 16 -2.463 -2.677 0.294 1.00 0.00 C ATOM 251 C CYS A 16 -2.610 -4.003 1.015 1.00 0.00 C ATOM 252 O CYS A 16 -2.884 -4.048 2.218 1.00 0.00 O ATOM 253 CB CYS A 16 -1.029 -2.361 -0.123 1.00 0.00 C ATOM 254 SG CYS A 16 -0.970 -1.020 -1.371 1.00 0.00 S ATOM 0 H CYS A 16 -2.382 -1.088 1.631 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.030 -2.792 -0.630 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.450 -2.069 0.753 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.561 -3.258 -0.529 1.00 0.00 H new ATOM 259 N CYS A 17 -2.502 -5.060 0.260 1.00 0.00 N ATOM 260 CA CYS A 17 -2.689 -6.435 0.737 1.00 0.00 C ATOM 261 C CYS A 17 -1.643 -6.894 1.762 1.00 0.00 C ATOM 262 O CYS A 17 -0.641 -6.231 1.980 1.00 0.00 O ATOM 263 CB CYS A 17 -2.718 -7.364 -0.457 1.00 0.00 C ATOM 264 SG CYS A 17 -4.071 -7.007 -1.607 1.00 0.00 S ATOM 0 H CYS A 17 -2.276 -5.006 -0.733 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.638 -6.464 1.273 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.769 -7.291 -0.989 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.809 -8.392 -0.107 1.00 0.00 H new ATOM 269 N SER A 18 -1.897 -8.033 2.387 1.00 0.00 N ATOM 270 CA SER A 18 -1.019 -8.590 3.394 1.00 0.00 C ATOM 271 C SER A 18 0.318 -9.011 2.770 1.00 0.00 C ATOM 272 O SER A 18 0.354 -9.774 1.792 1.00 0.00 O ATOM 273 CB SER A 18 -1.713 -9.776 4.054 1.00 0.00 C ATOM 274 OG SER A 18 -2.998 -9.386 4.543 1.00 0.00 O ATOM 0 H SER A 18 -2.726 -8.599 2.205 1.00 0.00 H new ATOM 0 HA SER A 18 -0.804 -7.835 4.151 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.820 -10.589 3.336 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.103 -10.153 4.875 1.00 0.00 H new ATOM 0 HG SER A 18 -3.435 -10.156 4.963 1.00 0.00 H new ATOM 280 N GLY A 19 1.396 -8.491 3.316 1.00 0.00 N ATOM 281 CA GLY A 19 2.720 -8.753 2.791 1.00 0.00 C ATOM 282 C GLY A 19 3.150 -7.644 1.858 1.00 0.00 C ATOM 283 O GLY A 19 4.274 -7.619 1.352 1.00 0.00 O ATOM 0 H GLY A 19 1.381 -7.878 4.131 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.432 -8.842 3.612 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.725 -9.705 2.260 1.00 0.00 H new ATOM 287 N LEU A 20 2.247 -6.730 1.632 1.00 0.00 N ATOM 288 CA LEU A 20 2.453 -5.630 0.777 1.00 0.00 C ATOM 289 C LEU A 20 2.253 -4.362 1.586 1.00 0.00 C ATOM 290 O LEU A 20 1.399 -4.319 2.479 1.00 0.00 O ATOM 291 CB LEU A 20 1.424 -5.708 -0.330 1.00 0.00 C ATOM 292 CG LEU A 20 1.631 -4.784 -1.481 1.00 0.00 C ATOM 293 CD1 LEU A 20 2.911 -5.136 -2.177 1.00 0.00 C ATOM 294 CD2 LEU A 20 0.479 -4.871 -2.426 1.00 0.00 C ATOM 0 H LEU A 20 1.321 -6.745 2.060 1.00 0.00 H new ATOM 0 HA LEU A 20 3.456 -5.633 0.349 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.404 -6.730 -0.709 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.442 -5.508 0.099 1.00 0.00 H new ATOM 0 HG LEU A 20 1.695 -3.759 -1.116 1.00 0.00 H new ATOM 0 HD11 LEU A 20 3.065 -4.461 -3.019 1.00 0.00 H new ATOM 0 HD12 LEU A 20 3.743 -5.040 -1.479 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.858 -6.163 -2.539 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.642 -4.191 -3.262 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.391 -5.891 -2.799 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -0.439 -4.594 -1.907 1.00 0.00 H new ATOM 306 N LYS A 21 3.043 -3.368 1.337 1.00 0.00 N ATOM 307 CA LYS A 21 2.908 -2.130 2.055 1.00 0.00 C ATOM 308 C LYS A 21 3.377 -0.994 1.173 1.00 0.00 C ATOM 309 O LYS A 21 4.154 -1.217 0.235 1.00 0.00 O ATOM 310 CB LYS A 21 3.711 -2.201 3.370 1.00 0.00 C ATOM 311 CG LYS A 21 3.529 -1.023 4.308 1.00 0.00 C ATOM 312 CD LYS A 21 4.312 -1.223 5.592 1.00 0.00 C ATOM 313 CE LYS A 21 4.163 -0.046 6.543 1.00 0.00 C ATOM 314 NZ LYS A 21 2.757 0.188 6.942 1.00 0.00 N ATOM 0 H LYS A 21 3.790 -3.383 0.643 1.00 0.00 H new ATOM 0 HA LYS A 21 1.864 -1.954 2.315 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.430 -3.112 3.899 1.00 0.00 H new ATOM 0 HB3 LYS A 21 4.770 -2.289 3.125 1.00 0.00 H new ATOM 0 HG2 LYS A 21 3.858 -0.108 3.816 1.00 0.00 H new ATOM 0 HG3 LYS A 21 2.471 -0.898 4.539 1.00 0.00 H new ATOM 0 HD2 LYS A 21 3.971 -2.133 6.086 1.00 0.00 H new ATOM 0 HD3 LYS A 21 5.366 -1.365 5.355 1.00 0.00 H new ATOM 0 HE2 LYS A 21 4.765 -0.225 7.434 1.00 0.00 H new ATOM 0 HE3 LYS A 21 4.556 0.853 6.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 2.728 0.871 7.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 2.225 0.566 6.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 2.329 -0.709 7.249 1.00 0.00 H new ATOM 328 N CYS A 22 2.864 0.176 1.415 1.00 0.00 N ATOM 329 CA CYS A 22 3.282 1.375 0.720 1.00 0.00 C ATOM 330 C CYS A 22 4.765 1.604 1.008 1.00 0.00 C ATOM 331 O CYS A 22 5.161 1.748 2.171 1.00 0.00 O ATOM 332 CB CYS A 22 2.443 2.561 1.209 1.00 0.00 C ATOM 333 SG CYS A 22 2.723 4.123 0.323 1.00 0.00 S ATOM 0 H CYS A 22 2.133 0.335 2.109 1.00 0.00 H new ATOM 0 HA CYS A 22 3.136 1.271 -0.355 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.388 2.298 1.126 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.649 2.720 2.267 1.00 0.00 H new ATOM 338 N GLY A 23 5.577 1.600 -0.029 1.00 0.00 N ATOM 339 CA GLY A 23 7.009 1.696 0.134 1.00 0.00 C ATOM 340 C GLY A 23 7.458 3.052 0.595 1.00 0.00 C ATOM 341 O GLY A 23 6.890 4.075 0.207 1.00 0.00 O ATOM 0 H GLY A 23 5.265 1.531 -0.998 1.00 0.00 H new ATOM 0 HA2 GLY A 23 7.338 0.946 0.854 1.00 0.00 H new ATOM 0 HA3 GLY A 23 7.493 1.462 -0.814 1.00 0.00 H new ATOM 345 N SER A 24 8.459 3.057 1.418 1.00 0.00 N ATOM 346 CA SER A 24 9.022 4.262 1.951 1.00 0.00 C ATOM 347 C SER A 24 9.954 4.897 0.924 1.00 0.00 C ATOM 348 O SER A 24 10.716 4.181 0.239 1.00 0.00 O ATOM 349 CB SER A 24 9.741 3.938 3.257 1.00 0.00 C ATOM 350 OG SER A 24 10.519 2.751 3.124 1.00 0.00 O ATOM 0 H SER A 24 8.918 2.208 1.746 1.00 0.00 H new ATOM 0 HA SER A 24 8.237 4.987 2.166 1.00 0.00 H new ATOM 0 HB2 SER A 24 10.385 4.771 3.539 1.00 0.00 H new ATOM 0 HB3 SER A 24 9.012 3.813 4.058 1.00 0.00 H new ATOM 0 HG SER A 24 10.973 2.561 3.971 1.00 0.00 H new ATOM 356 N ASN A 25 9.861 6.230 0.789 1.00 0.00 N ATOM 357 CA ASN A 25 10.632 7.025 -0.201 1.00 0.00 C ATOM 358 C ASN A 25 10.132 6.733 -1.595 1.00 0.00 C ATOM 359 O ASN A 25 10.798 7.014 -2.596 1.00 0.00 O ATOM 360 CB ASN A 25 12.154 6.793 -0.111 1.00 0.00 C ATOM 361 CG ASN A 25 12.752 7.285 1.184 1.00 0.00 C ATOM 362 OD1 ASN A 25 12.817 6.553 2.169 1.00 0.00 O ATOM 363 ND2 ASN A 25 13.208 8.496 1.200 1.00 0.00 N ATOM 0 H ASN A 25 9.243 6.799 1.367 1.00 0.00 H new ATOM 0 HA ASN A 25 10.469 8.076 0.037 1.00 0.00 H new ATOM 0 HB2 ASN A 25 12.360 5.728 -0.218 1.00 0.00 H new ATOM 0 HB3 ASN A 25 12.642 7.298 -0.945 1.00 0.00 H new ATOM 0 HD21 ASN A 25 13.637 8.868 2.047 1.00 0.00 H new ATOM 0 HD22 ASN A 25 13.139 9.078 0.365 1.00 0.00 H new ATOM 370 N HIS A 26 8.938 6.205 -1.646 1.00 0.00 N ATOM 371 CA HIS A 26 8.267 5.823 -2.859 1.00 0.00 C ATOM 372 C HIS A 26 6.806 6.104 -2.648 1.00 0.00 C ATOM 373 O HIS A 26 6.406 6.436 -1.533 1.00 0.00 O ATOM 374 CB HIS A 26 8.488 4.324 -3.170 1.00 0.00 C ATOM 375 CG HIS A 26 9.906 3.957 -3.476 1.00 0.00 C ATOM 376 ND1 HIS A 26 10.829 3.546 -2.537 1.00 0.00 N ATOM 377 CD2 HIS A 26 10.548 3.963 -4.647 1.00 0.00 C ATOM 378 CE1 HIS A 26 11.982 3.324 -3.162 1.00 0.00 C ATOM 379 NE2 HIS A 26 11.871 3.566 -4.459 1.00 0.00 N ATOM 0 H HIS A 26 8.384 6.022 -0.809 1.00 0.00 H new ATOM 0 HA HIS A 26 8.660 6.383 -3.708 1.00 0.00 H new ATOM 0 HB2 HIS A 26 8.149 3.735 -2.318 1.00 0.00 H new ATOM 0 HB3 HIS A 26 7.863 4.046 -4.018 1.00 0.00 H new ATOM 0 HD1 HIS A 26 10.657 3.432 -1.538 1.00 0.00 H new ATOM 0 HD2 HIS A 26 10.109 4.234 -5.596 1.00 0.00 H new ATOM 0 HE1 HIS A 26 12.887 2.991 -2.677 1.00 0.00 H new ATOM 387 N ASN A 27 6.015 5.984 -3.667 1.00 0.00 N ATOM 388 CA ASN A 27 4.599 6.278 -3.539 1.00 0.00 C ATOM 389 C ASN A 27 3.784 5.118 -4.109 1.00 0.00 C ATOM 390 O ASN A 27 2.630 5.267 -4.539 1.00 0.00 O ATOM 391 CB ASN A 27 4.279 7.604 -4.245 1.00 0.00 C ATOM 392 CG ASN A 27 2.907 8.170 -3.897 1.00 0.00 C ATOM 393 OD1 ASN A 27 2.258 8.797 -4.738 1.00 0.00 O ATOM 394 ND2 ASN A 27 2.472 7.999 -2.670 1.00 0.00 N ATOM 0 H ASN A 27 6.311 5.687 -4.597 1.00 0.00 H new ATOM 0 HA ASN A 27 4.332 6.390 -2.488 1.00 0.00 H new ATOM 0 HB2 ASN A 27 5.042 8.338 -3.983 1.00 0.00 H new ATOM 0 HB3 ASN A 27 4.337 7.454 -5.323 1.00 0.00 H new ATOM 0 HD21 ASN A 27 1.573 8.390 -2.389 1.00 0.00 H new ATOM 0 HD22 ASN A 27 3.033 7.475 -1.998 1.00 0.00 H new ATOM 401 N TRP A 28 4.375 3.955 -4.057 1.00 0.00 N ATOM 402 CA TRP A 28 3.746 2.749 -4.529 1.00 0.00 C ATOM 403 C TRP A 28 3.930 1.627 -3.525 1.00 0.00 C ATOM 404 O TRP A 28 4.814 1.686 -2.660 1.00 0.00 O ATOM 405 CB TRP A 28 4.278 2.330 -5.916 1.00 0.00 C ATOM 406 CG TRP A 28 5.785 2.254 -6.042 1.00 0.00 C ATOM 407 CD1 TRP A 28 6.679 1.768 -5.128 1.00 0.00 C ATOM 408 CD2 TRP A 28 6.559 2.644 -7.171 1.00 0.00 C ATOM 409 NE1 TRP A 28 7.948 1.856 -5.614 1.00 0.00 N ATOM 410 CE2 TRP A 28 7.904 2.385 -6.865 1.00 0.00 C ATOM 411 CE3 TRP A 28 6.244 3.193 -8.409 1.00 0.00 C ATOM 412 CZ2 TRP A 28 8.930 2.651 -7.746 1.00 0.00 C ATOM 413 CZ3 TRP A 28 7.269 3.460 -9.293 1.00 0.00 C ATOM 414 CH2 TRP A 28 8.600 3.188 -8.955 1.00 0.00 C ATOM 0 H TRP A 28 5.314 3.816 -3.683 1.00 0.00 H new ATOM 0 HA TRP A 28 2.681 2.954 -4.637 1.00 0.00 H new ATOM 0 HB2 TRP A 28 3.861 1.355 -6.166 1.00 0.00 H new ATOM 0 HB3 TRP A 28 3.904 3.036 -6.657 1.00 0.00 H new ATOM 0 HD1 TRP A 28 6.416 1.371 -4.159 1.00 0.00 H new ATOM 0 HE1 TRP A 28 8.794 1.571 -5.120 1.00 0.00 H new ATOM 0 HE3 TRP A 28 5.219 3.406 -8.673 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 9.958 2.442 -7.488 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 7.041 3.885 -10.259 1.00 0.00 H new ATOM 0 HH2 TRP A 28 9.382 3.408 -9.667 1.00 0.00 H new ATOM 425 N CYS A 29 3.118 0.639 -3.633 1.00 0.00 N ATOM 426 CA CYS A 29 3.198 -0.511 -2.767 1.00 0.00 C ATOM 427 C CYS A 29 4.161 -1.557 -3.258 1.00 0.00 C ATOM 428 O CYS A 29 3.995 -2.122 -4.345 1.00 0.00 O ATOM 429 CB CYS A 29 1.830 -1.116 -2.518 1.00 0.00 C ATOM 430 SG CYS A 29 0.867 -0.210 -1.272 1.00 0.00 S ATOM 0 H CYS A 29 2.370 0.592 -4.325 1.00 0.00 H new ATOM 0 HA CYS A 29 3.592 -0.143 -1.820 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.273 -1.137 -3.455 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.950 -2.150 -2.195 1.00 0.00 H new ATOM 435 N LYS A 30 5.162 -1.808 -2.458 1.00 0.00 N ATOM 436 CA LYS A 30 6.124 -2.849 -2.728 1.00 0.00 C ATOM 437 C LYS A 30 6.034 -3.891 -1.639 1.00 0.00 C ATOM 438 O LYS A 30 5.399 -3.647 -0.597 1.00 0.00 O ATOM 439 CB LYS A 30 7.558 -2.307 -2.857 1.00 0.00 C ATOM 440 CG LYS A 30 7.801 -1.433 -4.085 1.00 0.00 C ATOM 441 CD LYS A 30 7.418 -2.164 -5.370 1.00 0.00 C ATOM 442 CE LYS A 30 7.835 -1.391 -6.611 1.00 0.00 C ATOM 443 NZ LYS A 30 9.304 -1.302 -6.737 1.00 0.00 N ATOM 0 H LYS A 30 5.336 -1.294 -1.594 1.00 0.00 H new ATOM 0 HA LYS A 30 5.883 -3.297 -3.692 1.00 0.00 H new ATOM 0 HB2 LYS A 30 7.795 -1.729 -1.964 1.00 0.00 H new ATOM 0 HB3 LYS A 30 8.249 -3.149 -2.885 1.00 0.00 H new ATOM 0 HG2 LYS A 30 7.221 -0.514 -4.000 1.00 0.00 H new ATOM 0 HG3 LYS A 30 8.851 -1.145 -4.127 1.00 0.00 H new ATOM 0 HD2 LYS A 30 7.887 -3.148 -5.381 1.00 0.00 H new ATOM 0 HD3 LYS A 30 6.340 -2.325 -5.388 1.00 0.00 H new ATOM 0 HE2 LYS A 30 7.423 -1.876 -7.496 1.00 0.00 H new ATOM 0 HE3 LYS A 30 7.412 -0.387 -6.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 9.553 -1.017 -7.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 9.668 -0.597 -6.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 9.727 -2.229 -6.529 1.00 0.00 H new ATOM 457 N LEU A 31 6.634 -5.037 -1.867 1.00 0.00 N ATOM 458 CA LEU A 31 6.568 -6.143 -0.922 1.00 0.00 C ATOM 459 C LEU A 31 7.245 -5.758 0.379 1.00 0.00 C ATOM 460 O LEU A 31 8.337 -5.176 0.366 1.00 0.00 O ATOM 461 CB LEU A 31 7.240 -7.386 -1.514 1.00 0.00 C ATOM 462 CG LEU A 31 6.657 -7.907 -2.830 1.00 0.00 C ATOM 463 CD1 LEU A 31 7.464 -9.075 -3.336 1.00 0.00 C ATOM 464 CD2 LEU A 31 5.206 -8.313 -2.659 1.00 0.00 C ATOM 0 H LEU A 31 7.180 -5.234 -2.706 1.00 0.00 H new ATOM 0 HA LEU A 31 5.521 -6.370 -0.722 1.00 0.00 H new ATOM 0 HB2 LEU A 31 8.295 -7.163 -1.671 1.00 0.00 H new ATOM 0 HB3 LEU A 31 7.190 -8.187 -0.776 1.00 0.00 H new ATOM 0 HG LEU A 31 6.704 -7.100 -3.561 1.00 0.00 H new ATOM 0 HD11 LEU A 31 7.037 -9.434 -4.272 1.00 0.00 H new ATOM 0 HD12 LEU A 31 8.494 -8.760 -3.504 1.00 0.00 H new ATOM 0 HD13 LEU A 31 7.446 -9.877 -2.598 1.00 0.00 H new ATOM 0 HD21 LEU A 31 4.816 -8.679 -3.609 1.00 0.00 H new ATOM 0 HD22 LEU A 31 5.135 -9.101 -1.909 1.00 0.00 H new ATOM 0 HD23 LEU A 31 4.623 -7.451 -2.336 1.00 0.00 H new ATOM 476 N HIS A 32 6.607 -6.046 1.475 1.00 0.00 N ATOM 477 CA HIS A 32 7.164 -5.725 2.762 1.00 0.00 C ATOM 478 C HIS A 32 7.752 -6.999 3.331 1.00 0.00 C ATOM 479 O HIS A 32 7.228 -8.096 3.074 1.00 0.00 O ATOM 480 CB HIS A 32 6.083 -5.149 3.703 1.00 0.00 C ATOM 481 CG HIS A 32 6.628 -4.514 4.965 1.00 0.00 C ATOM 482 ND1 HIS A 32 7.126 -3.270 5.165 1.00 0.00 N flip ATOM 483 CD2 HIS A 32 6.697 -5.143 6.190 1.00 0.00 C flip ATOM 484 CE1 HIS A 32 7.499 -3.131 6.498 1.00 0.00 C flip ATOM 485 NE2 HIS A 32 7.220 -4.287 7.070 1.00 0.00 N flip ATOM 0 H HIS A 32 5.696 -6.505 1.506 1.00 0.00 H new ATOM 0 HA HIS A 32 7.935 -4.961 2.662 1.00 0.00 H new ATOM 0 HB2 HIS A 32 5.503 -4.405 3.158 1.00 0.00 H new ATOM 0 HB3 HIS A 32 5.396 -5.949 3.980 1.00 0.00 H new ATOM 0 HD2 HIS A 32 6.382 -6.154 6.401 1.00 0.00 H new ATOM 0 HE1 HIS A 32 7.928 -2.258 6.967 1.00 0.00 H new ATOM 0 HE2 HIS A 32 7.383 -4.498 8.055 1.00 0.00 H new ATOM 493 N LEU A 33 8.833 -6.881 4.038 1.00 0.00 N ATOM 494 CA LEU A 33 9.478 -8.025 4.606 1.00 0.00 C ATOM 495 C LEU A 33 9.312 -8.001 6.115 1.00 0.00 C ATOM 496 O LEU A 33 8.352 -8.610 6.609 1.00 0.00 O ATOM 497 CB LEU A 33 10.953 -8.064 4.195 1.00 0.00 C ATOM 498 CG LEU A 33 11.760 -9.288 4.638 1.00 0.00 C ATOM 499 CD1 LEU A 33 11.143 -10.566 4.100 1.00 0.00 C ATOM 500 CD2 LEU A 33 13.193 -9.163 4.167 1.00 0.00 C ATOM 501 OXT LEU A 33 10.102 -7.329 6.811 1.00 0.00 O ATOM 0 H LEU A 33 9.292 -5.992 4.237 1.00 0.00 H new ATOM 0 HA LEU A 33 9.014 -8.935 4.227 1.00 0.00 H new ATOM 0 HB2 LEU A 33 11.005 -7.998 3.108 1.00 0.00 H new ATOM 0 HB3 LEU A 33 11.440 -7.174 4.592 1.00 0.00 H new ATOM 0 HG LEU A 33 11.745 -9.333 5.727 1.00 0.00 H new ATOM 0 HD11 LEU A 33 11.734 -11.421 4.428 1.00 0.00 H new ATOM 0 HD12 LEU A 33 10.124 -10.664 4.474 1.00 0.00 H new ATOM 0 HD13 LEU A 33 11.127 -10.532 3.011 1.00 0.00 H new ATOM 0 HD21 LEU A 33 13.759 -10.038 4.487 1.00 0.00 H new ATOM 0 HD22 LEU A 33 13.214 -9.095 3.079 1.00 0.00 H new ATOM 0 HD23 LEU A 33 13.640 -8.266 4.595 1.00 0.00 H new TER 513 LEU A 33