USER MOD reduce.3.24.130724 H: found=0, std=0, add=251, rem=0, adj=7 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 24 SER OG : rot 180:sc= 0.0217 USER MOD Set 1.2: A 25 ASN : amide:sc= 0 X(o=0.022,f=0.022) USER MOD Single : A 1 ASP N :NH3+ -102:sc= 0.149 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 173:sc=-0.00263 (180deg=-0.0872) USER MOD Single : A 8 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0354) USER MOD Single : A 10 ASN : amide:sc= 0 K(o=0,f=-2.1!) USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 LYS NZ :NH3+ -172:sc= -0.019 (180deg=-0.147) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -170:sc= 1.29 (180deg=1.04) USER MOD Single : A 26 HIS : no HD1:sc= -1.08 X(o=-1.1,f=-1.2) USER MOD Single : A 27 ASN : amide:sc= -1.45! K(o=-1.5!,f=-0.053) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -11.389 -4.387 -2.124 1.00 0.00 N ATOM 2 CA ASP A 1 -10.164 -5.192 -2.027 1.00 0.00 C ATOM 3 C ASP A 1 -8.997 -4.313 -1.708 1.00 0.00 C ATOM 4 O ASP A 1 -9.134 -3.094 -1.654 1.00 0.00 O ATOM 5 CB ASP A 1 -9.876 -5.960 -3.321 1.00 0.00 C ATOM 6 CG ASP A 1 -10.838 -7.074 -3.576 1.00 0.00 C ATOM 7 OD1 ASP A 1 -11.911 -6.828 -4.157 1.00 0.00 O ATOM 8 OD2 ASP A 1 -10.540 -8.228 -3.206 1.00 0.00 O ATOM 0 H1 ASP A 1 -11.945 -4.494 -1.251 1.00 0.00 H new ATOM 0 H2 ASP A 1 -11.137 -3.386 -2.254 1.00 0.00 H new ATOM 0 H3 ASP A 1 -11.953 -4.710 -2.936 1.00 0.00 H new ATOM 0 HA ASP A 1 -10.318 -5.918 -1.229 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -9.905 -5.266 -4.161 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -8.865 -6.366 -3.277 1.00 0.00 H new ATOM 15 N CYS A 2 -7.859 -4.922 -1.503 1.00 0.00 N ATOM 16 CA CYS A 2 -6.636 -4.221 -1.190 1.00 0.00 C ATOM 17 C CYS A 2 -5.862 -3.855 -2.457 1.00 0.00 C ATOM 18 O CYS A 2 -6.158 -4.362 -3.554 1.00 0.00 O ATOM 19 CB CYS A 2 -5.791 -5.103 -0.279 1.00 0.00 C ATOM 20 SG CYS A 2 -5.650 -6.835 -0.863 1.00 0.00 S ATOM 0 H CYS A 2 -7.751 -5.935 -1.549 1.00 0.00 H new ATOM 0 HA CYS A 2 -6.878 -3.287 -0.683 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -4.793 -4.674 -0.195 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.224 -5.099 0.721 1.00 0.00 H new ATOM 25 N LEU A 3 -4.898 -2.972 -2.308 1.00 0.00 N ATOM 26 CA LEU A 3 -4.058 -2.546 -3.404 1.00 0.00 C ATOM 27 C LEU A 3 -2.972 -3.583 -3.653 1.00 0.00 C ATOM 28 O LEU A 3 -2.425 -4.170 -2.703 1.00 0.00 O ATOM 29 CB LEU A 3 -3.412 -1.205 -3.084 1.00 0.00 C ATOM 30 CG LEU A 3 -4.350 -0.067 -2.714 1.00 0.00 C ATOM 31 CD1 LEU A 3 -3.548 1.150 -2.310 1.00 0.00 C ATOM 32 CD2 LEU A 3 -5.271 0.273 -3.869 1.00 0.00 C ATOM 0 H LEU A 3 -4.675 -2.528 -1.417 1.00 0.00 H new ATOM 0 HA LEU A 3 -4.675 -2.440 -4.296 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -2.713 -1.352 -2.260 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -2.825 -0.895 -3.949 1.00 0.00 H new ATOM 0 HG LEU A 3 -4.965 -0.387 -1.873 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -4.226 1.962 -2.046 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -2.923 0.905 -1.451 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -2.916 1.461 -3.141 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -5.932 1.090 -3.579 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -4.677 0.576 -4.731 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -5.867 -0.602 -4.128 1.00 0.00 H new ATOM 44 N LYS A 4 -2.663 -3.800 -4.905 1.00 0.00 N ATOM 45 CA LYS A 4 -1.685 -4.794 -5.307 1.00 0.00 C ATOM 46 C LYS A 4 -0.310 -4.176 -5.513 1.00 0.00 C ATOM 47 O LYS A 4 -0.126 -2.976 -5.333 1.00 0.00 O ATOM 48 CB LYS A 4 -2.130 -5.488 -6.578 1.00 0.00 C ATOM 49 CG LYS A 4 -3.439 -6.242 -6.444 1.00 0.00 C ATOM 50 CD LYS A 4 -3.845 -6.884 -7.755 1.00 0.00 C ATOM 51 CE LYS A 4 -2.808 -7.876 -8.265 1.00 0.00 C ATOM 52 NZ LYS A 4 -2.569 -8.981 -7.315 1.00 0.00 N ATOM 0 H LYS A 4 -3.082 -3.292 -5.684 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.611 -5.525 -4.502 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -2.230 -4.745 -7.369 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -1.352 -6.184 -6.891 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -3.341 -7.010 -5.676 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -4.222 -5.559 -6.114 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -4.799 -7.395 -7.625 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -3.999 -6.107 -8.504 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -3.140 -8.286 -9.219 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -1.870 -7.353 -8.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -1.948 -9.689 -7.755 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -2.116 -8.609 -6.456 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -3.475 -9.425 -7.063 1.00 0.00 H new ATOM 66 N PHE A 5 0.647 -5.002 -5.898 1.00 0.00 N ATOM 67 CA PHE A 5 2.025 -4.579 -6.065 1.00 0.00 C ATOM 68 C PHE A 5 2.158 -3.519 -7.146 1.00 0.00 C ATOM 69 O PHE A 5 1.706 -3.702 -8.288 1.00 0.00 O ATOM 70 CB PHE A 5 2.936 -5.780 -6.359 1.00 0.00 C ATOM 71 CG PHE A 5 4.388 -5.415 -6.514 1.00 0.00 C ATOM 72 CD1 PHE A 5 5.119 -4.980 -5.426 1.00 0.00 C ATOM 73 CD2 PHE A 5 5.018 -5.511 -7.746 1.00 0.00 C ATOM 74 CE1 PHE A 5 6.447 -4.643 -5.555 1.00 0.00 C ATOM 75 CE2 PHE A 5 6.351 -5.176 -7.883 1.00 0.00 C ATOM 76 CZ PHE A 5 7.067 -4.741 -6.785 1.00 0.00 C ATOM 0 H PHE A 5 0.489 -5.988 -6.104 1.00 0.00 H new ATOM 0 HA PHE A 5 2.346 -4.130 -5.125 1.00 0.00 H new ATOM 0 HB2 PHE A 5 2.837 -6.506 -5.552 1.00 0.00 H new ATOM 0 HB3 PHE A 5 2.594 -6.269 -7.271 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.642 -4.903 -4.460 1.00 0.00 H new ATOM 0 HD2 PHE A 5 4.461 -5.851 -8.606 1.00 0.00 H new ATOM 0 HE1 PHE A 5 7.004 -4.302 -4.695 1.00 0.00 H new ATOM 0 HE2 PHE A 5 6.832 -5.254 -8.847 1.00 0.00 H new ATOM 0 HZ PHE A 5 8.109 -4.478 -6.888 1.00 0.00 H new ATOM 86 N GLY A 6 2.750 -2.412 -6.773 1.00 0.00 N ATOM 87 CA GLY A 6 2.948 -1.332 -7.690 1.00 0.00 C ATOM 88 C GLY A 6 1.754 -0.408 -7.767 1.00 0.00 C ATOM 89 O GLY A 6 1.777 0.568 -8.516 1.00 0.00 O ATOM 0 H GLY A 6 3.104 -2.240 -5.832 1.00 0.00 H new ATOM 0 HA2 GLY A 6 3.826 -0.761 -7.388 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.155 -1.735 -8.681 1.00 0.00 H new ATOM 93 N TRP A 7 0.710 -0.691 -7.001 1.00 0.00 N ATOM 94 CA TRP A 7 -0.460 0.162 -7.027 1.00 0.00 C ATOM 95 C TRP A 7 -0.190 1.395 -6.214 1.00 0.00 C ATOM 96 O TRP A 7 0.481 1.323 -5.176 1.00 0.00 O ATOM 97 CB TRP A 7 -1.724 -0.557 -6.536 1.00 0.00 C ATOM 98 CG TRP A 7 -2.300 -1.567 -7.506 1.00 0.00 C ATOM 99 CD1 TRP A 7 -1.633 -2.290 -8.456 1.00 0.00 C ATOM 100 CD2 TRP A 7 -3.669 -1.978 -7.591 1.00 0.00 C ATOM 101 NE1 TRP A 7 -2.510 -3.099 -9.133 1.00 0.00 N ATOM 102 CE2 TRP A 7 -3.762 -2.930 -8.620 1.00 0.00 C ATOM 103 CE3 TRP A 7 -4.825 -1.627 -6.899 1.00 0.00 C ATOM 104 CZ2 TRP A 7 -4.966 -3.534 -8.969 1.00 0.00 C ATOM 105 CZ3 TRP A 7 -6.013 -2.227 -7.243 1.00 0.00 C ATOM 106 CH2 TRP A 7 -6.077 -3.170 -8.269 1.00 0.00 C ATOM 0 H TRP A 7 0.652 -1.488 -6.368 1.00 0.00 H new ATOM 0 HA TRP A 7 -0.653 0.440 -8.063 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -1.495 -1.065 -5.599 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -2.487 0.190 -6.316 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -0.571 -2.233 -8.646 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -2.265 -3.727 -9.898 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -4.789 -0.896 -6.105 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -5.018 -4.263 -9.764 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -6.914 -1.963 -6.709 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -7.027 -3.621 -8.514 1.00 0.00 H new ATOM 117 N LYS A 8 -0.668 2.515 -6.695 1.00 0.00 N ATOM 118 CA LYS A 8 -0.434 3.776 -6.045 1.00 0.00 C ATOM 119 C LYS A 8 -1.229 3.888 -4.768 1.00 0.00 C ATOM 120 O LYS A 8 -2.473 3.860 -4.765 1.00 0.00 O ATOM 121 CB LYS A 8 -0.689 4.952 -6.991 1.00 0.00 C ATOM 122 CG LYS A 8 0.228 4.956 -8.213 1.00 0.00 C ATOM 123 CD LYS A 8 1.696 5.117 -7.813 1.00 0.00 C ATOM 124 CE LYS A 8 2.629 4.976 -9.002 1.00 0.00 C ATOM 125 NZ LYS A 8 2.385 5.993 -10.038 1.00 0.00 N ATOM 0 H LYS A 8 -1.228 2.577 -7.545 1.00 0.00 H new ATOM 0 HA LYS A 8 0.620 3.818 -5.770 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.726 4.923 -7.324 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.557 5.885 -6.443 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.101 4.026 -8.767 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.059 5.768 -8.882 1.00 0.00 H new ATOM 0 HD2 LYS A 8 1.841 6.094 -7.352 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.951 4.370 -7.062 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.661 5.052 -8.660 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.509 3.984 -9.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.102 5.905 -10.786 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 1.439 5.853 -10.446 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.442 6.941 -9.614 1.00 0.00 H new ATOM 139 N CYS A 9 -0.515 3.993 -3.711 1.00 0.00 N ATOM 140 CA CYS A 9 -1.068 4.055 -2.403 1.00 0.00 C ATOM 141 C CYS A 9 -0.767 5.413 -1.819 1.00 0.00 C ATOM 142 O CYS A 9 -0.027 6.220 -2.424 1.00 0.00 O ATOM 143 CB CYS A 9 -0.429 2.969 -1.539 1.00 0.00 C ATOM 144 SG CYS A 9 1.366 3.166 -1.340 1.00 0.00 S ATOM 0 H CYS A 9 0.504 4.040 -3.728 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.146 3.899 -2.438 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.899 2.975 -0.555 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.633 1.995 -1.984 1.00 0.00 H new ATOM 149 N ASN A 10 -1.323 5.684 -0.684 1.00 0.00 N ATOM 150 CA ASN A 10 -1.065 6.907 0.006 1.00 0.00 C ATOM 151 C ASN A 10 -0.304 6.575 1.256 1.00 0.00 C ATOM 152 O ASN A 10 -0.831 5.882 2.125 1.00 0.00 O ATOM 153 CB ASN A 10 -2.355 7.681 0.338 1.00 0.00 C ATOM 154 CG ASN A 10 -3.024 8.309 -0.846 1.00 0.00 C ATOM 155 OD1 ASN A 10 -2.954 7.815 -1.975 1.00 0.00 O ATOM 156 ND2 ASN A 10 -3.701 9.384 -0.610 1.00 0.00 N ATOM 0 H ASN A 10 -1.973 5.060 -0.206 1.00 0.00 H new ATOM 0 HA ASN A 10 -0.482 7.564 -0.639 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -3.058 7.001 0.819 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -2.120 8.461 1.063 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -4.198 9.850 -1.369 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -3.738 9.766 0.335 1.00 0.00 H new ATOM 163 N PRO A 11 0.934 7.081 1.389 1.00 0.00 N ATOM 164 CA PRO A 11 1.858 6.727 2.494 1.00 0.00 C ATOM 165 C PRO A 11 1.340 7.080 3.901 1.00 0.00 C ATOM 166 O PRO A 11 1.956 6.725 4.909 1.00 0.00 O ATOM 167 CB PRO A 11 3.122 7.525 2.170 1.00 0.00 C ATOM 168 CG PRO A 11 2.662 8.625 1.286 1.00 0.00 C ATOM 169 CD PRO A 11 1.559 8.048 0.465 1.00 0.00 C ATOM 0 HA PRO A 11 2.003 5.648 2.541 1.00 0.00 H new ATOM 0 HB2 PRO A 11 3.587 7.914 3.076 1.00 0.00 H new ATOM 0 HB3 PRO A 11 3.866 6.903 1.672 1.00 0.00 H new ATOM 0 HG2 PRO A 11 2.312 9.476 1.870 1.00 0.00 H new ATOM 0 HG3 PRO A 11 3.474 8.985 0.654 1.00 0.00 H new ATOM 0 HD2 PRO A 11 0.853 8.813 0.142 1.00 0.00 H new ATOM 0 HD3 PRO A 11 1.936 7.562 -0.435 1.00 0.00 H new ATOM 177 N ARG A 12 0.223 7.768 3.966 1.00 0.00 N ATOM 178 CA ARG A 12 -0.387 8.113 5.231 1.00 0.00 C ATOM 179 C ARG A 12 -1.207 6.960 5.785 1.00 0.00 C ATOM 180 O ARG A 12 -1.380 6.844 6.998 1.00 0.00 O ATOM 181 CB ARG A 12 -1.277 9.332 5.095 1.00 0.00 C ATOM 182 CG ARG A 12 -0.547 10.619 4.765 1.00 0.00 C ATOM 183 CD ARG A 12 0.480 11.003 5.820 1.00 0.00 C ATOM 184 NE ARG A 12 1.187 12.232 5.448 1.00 0.00 N ATOM 185 CZ ARG A 12 2.240 12.752 6.088 1.00 0.00 C ATOM 186 NH1 ARG A 12 2.750 12.143 7.154 1.00 0.00 N ATOM 187 NH2 ARG A 12 2.788 13.872 5.645 1.00 0.00 N ATOM 0 H ARG A 12 -0.287 8.103 3.148 1.00 0.00 H new ATOM 0 HA ARG A 12 0.426 8.335 5.922 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.016 9.140 4.317 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.825 9.470 6.027 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -0.048 10.512 3.802 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.272 11.426 4.660 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -0.016 11.142 6.781 1.00 0.00 H new ATOM 0 HD3 ARG A 12 1.197 10.192 5.946 1.00 0.00 H new ATOM 0 HE ARG A 12 0.846 12.735 4.629 1.00 0.00 H new ATOM 0 HH11 ARG A 12 2.338 11.272 7.490 1.00 0.00 H new ATOM 0 HH12 ARG A 12 3.553 12.546 7.636 1.00 0.00 H new ATOM 0 HH21 ARG A 12 2.407 14.334 4.819 1.00 0.00 H new ATOM 0 HH22 ARG A 12 3.591 14.273 6.129 1.00 0.00 H new ATOM 201 N ASN A 13 -1.708 6.126 4.910 1.00 0.00 N ATOM 202 CA ASN A 13 -2.547 5.001 5.311 1.00 0.00 C ATOM 203 C ASN A 13 -2.471 3.873 4.288 1.00 0.00 C ATOM 204 O ASN A 13 -2.958 4.008 3.167 1.00 0.00 O ATOM 205 CB ASN A 13 -4.005 5.457 5.517 1.00 0.00 C ATOM 206 CG ASN A 13 -4.944 4.325 5.904 1.00 0.00 C ATOM 207 OD1 ASN A 13 -5.093 3.998 7.082 1.00 0.00 O ATOM 208 ND2 ASN A 13 -5.607 3.756 4.940 1.00 0.00 N ATOM 0 H ASN A 13 -1.554 6.197 3.904 1.00 0.00 H new ATOM 0 HA ASN A 13 -2.172 4.619 6.260 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -4.032 6.223 6.292 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -4.366 5.920 4.599 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -6.275 3.014 5.149 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -5.459 4.052 3.975 1.00 0.00 H new ATOM 215 N ASP A 14 -1.854 2.777 4.689 1.00 0.00 N ATOM 216 CA ASP A 14 -1.654 1.593 3.840 1.00 0.00 C ATOM 217 C ASP A 14 -2.956 0.901 3.505 1.00 0.00 C ATOM 218 O ASP A 14 -3.756 0.597 4.387 1.00 0.00 O ATOM 219 CB ASP A 14 -0.726 0.590 4.534 1.00 0.00 C ATOM 220 CG ASP A 14 -0.578 -0.721 3.781 1.00 0.00 C ATOM 221 OD1 ASP A 14 0.018 -0.732 2.721 1.00 0.00 O ATOM 222 OD2 ASP A 14 -1.015 -1.777 4.299 1.00 0.00 O ATOM 0 H ASP A 14 -1.468 2.672 5.627 1.00 0.00 H new ATOM 0 HA ASP A 14 -1.204 1.945 2.912 1.00 0.00 H new ATOM 0 HB2 ASP A 14 0.258 1.042 4.657 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -1.109 0.384 5.534 1.00 0.00 H new ATOM 227 N LYS A 15 -3.171 0.680 2.234 1.00 0.00 N ATOM 228 CA LYS A 15 -4.317 -0.058 1.746 1.00 0.00 C ATOM 229 C LYS A 15 -3.856 -1.243 0.927 1.00 0.00 C ATOM 230 O LYS A 15 -4.642 -1.865 0.208 1.00 0.00 O ATOM 231 CB LYS A 15 -5.222 0.842 0.900 1.00 0.00 C ATOM 232 CG LYS A 15 -5.942 1.933 1.676 1.00 0.00 C ATOM 233 CD LYS A 15 -6.958 1.358 2.653 1.00 0.00 C ATOM 234 CE LYS A 15 -8.059 0.558 1.941 1.00 0.00 C ATOM 235 NZ LYS A 15 -8.780 1.358 0.919 1.00 0.00 N ATOM 0 H LYS A 15 -2.549 1.010 1.496 1.00 0.00 H new ATOM 0 HA LYS A 15 -4.889 -0.413 2.603 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -4.620 1.308 0.120 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -5.965 0.220 0.401 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -5.213 2.532 2.221 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -6.447 2.602 0.979 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -6.447 0.713 3.368 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -7.411 2.169 3.223 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -7.616 -0.317 1.465 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -8.772 0.193 2.680 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -9.596 0.817 0.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -9.112 2.247 1.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -8.138 1.571 0.129 1.00 0.00 H new ATOM 249 N CYS A 16 -2.604 -1.582 1.061 1.00 0.00 N ATOM 250 CA CYS A 16 -2.044 -2.663 0.280 1.00 0.00 C ATOM 251 C CYS A 16 -2.389 -4.010 0.926 1.00 0.00 C ATOM 252 O CYS A 16 -2.732 -4.065 2.110 1.00 0.00 O ATOM 253 CB CYS A 16 -0.535 -2.478 0.138 1.00 0.00 C ATOM 254 SG CYS A 16 -0.052 -0.813 -0.464 1.00 0.00 S ATOM 0 H CYS A 16 -1.949 -1.131 1.700 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.477 -2.651 -0.720 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.063 -2.657 1.104 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.148 -3.230 -0.550 1.00 0.00 H new ATOM 259 N CYS A 17 -2.338 -5.068 0.145 1.00 0.00 N ATOM 260 CA CYS A 17 -2.674 -6.420 0.605 1.00 0.00 C ATOM 261 C CYS A 17 -1.735 -6.935 1.706 1.00 0.00 C ATOM 262 O CYS A 17 -0.686 -6.346 1.969 1.00 0.00 O ATOM 263 CB CYS A 17 -2.680 -7.367 -0.585 1.00 0.00 C ATOM 264 SG CYS A 17 -3.892 -6.906 -1.869 1.00 0.00 S ATOM 0 H CYS A 17 -2.061 -5.025 -0.836 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.666 -6.377 1.055 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.684 -7.390 -1.027 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.897 -8.376 -0.236 1.00 0.00 H new ATOM 269 N SER A 18 -2.122 -8.018 2.350 1.00 0.00 N ATOM 270 CA SER A 18 -1.341 -8.613 3.407 1.00 0.00 C ATOM 271 C SER A 18 -0.046 -9.184 2.835 1.00 0.00 C ATOM 272 O SER A 18 -0.068 -9.944 1.863 1.00 0.00 O ATOM 273 CB SER A 18 -2.168 -9.696 4.096 1.00 0.00 C ATOM 274 OG SER A 18 -3.422 -9.159 4.533 1.00 0.00 O ATOM 0 H SER A 18 -2.993 -8.510 2.151 1.00 0.00 H new ATOM 0 HA SER A 18 -1.077 -7.857 4.146 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.339 -10.525 3.409 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.619 -10.096 4.948 1.00 0.00 H new ATOM 0 HG SER A 18 -3.944 -9.863 4.972 1.00 0.00 H new ATOM 280 N GLY A 19 1.065 -8.774 3.398 1.00 0.00 N ATOM 281 CA GLY A 19 2.357 -9.190 2.902 1.00 0.00 C ATOM 282 C GLY A 19 2.948 -8.136 1.994 1.00 0.00 C ATOM 283 O GLY A 19 4.125 -8.191 1.614 1.00 0.00 O ATOM 0 H GLY A 19 1.101 -8.150 4.204 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.031 -9.375 3.739 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.258 -10.130 2.359 1.00 0.00 H new ATOM 287 N LEU A 20 2.130 -7.179 1.659 1.00 0.00 N ATOM 288 CA LEU A 20 2.490 -6.093 0.818 1.00 0.00 C ATOM 289 C LEU A 20 2.364 -4.841 1.675 1.00 0.00 C ATOM 290 O LEU A 20 1.575 -4.832 2.627 1.00 0.00 O ATOM 291 CB LEU A 20 1.485 -6.044 -0.323 1.00 0.00 C ATOM 292 CG LEU A 20 1.906 -5.340 -1.581 1.00 0.00 C ATOM 293 CD1 LEU A 20 3.022 -6.109 -2.241 1.00 0.00 C ATOM 294 CD2 LEU A 20 0.740 -5.224 -2.510 1.00 0.00 C ATOM 0 H LEU A 20 1.162 -7.140 1.980 1.00 0.00 H new ATOM 0 HA LEU A 20 3.496 -6.184 0.409 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.219 -7.069 -0.583 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.579 -5.563 0.046 1.00 0.00 H new ATOM 0 HG LEU A 20 2.261 -4.339 -1.335 1.00 0.00 H new ATOM 0 HD11 LEU A 20 3.326 -5.597 -3.154 1.00 0.00 H new ATOM 0 HD12 LEU A 20 3.871 -6.174 -1.561 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.676 -7.113 -2.486 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.050 -4.713 -3.421 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.373 -6.220 -2.760 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -0.055 -4.655 -2.027 1.00 0.00 H new ATOM 306 N LYS A 21 3.122 -3.821 1.407 1.00 0.00 N ATOM 307 CA LYS A 21 3.025 -2.640 2.231 1.00 0.00 C ATOM 308 C LYS A 21 3.352 -1.397 1.461 1.00 0.00 C ATOM 309 O LYS A 21 4.341 -1.340 0.708 1.00 0.00 O ATOM 310 CB LYS A 21 3.944 -2.769 3.448 1.00 0.00 C ATOM 311 CG LYS A 21 3.843 -1.657 4.501 1.00 0.00 C ATOM 312 CD LYS A 21 2.440 -1.527 5.091 1.00 0.00 C ATOM 313 CE LYS A 21 1.949 -2.816 5.750 1.00 0.00 C ATOM 314 NZ LYS A 21 0.575 -2.671 6.282 1.00 0.00 N ATOM 0 H LYS A 21 3.800 -3.774 0.646 1.00 0.00 H new ATOM 0 HA LYS A 21 1.992 -2.555 2.569 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.734 -3.721 3.935 1.00 0.00 H new ATOM 0 HB3 LYS A 21 4.974 -2.812 3.095 1.00 0.00 H new ATOM 0 HG2 LYS A 21 4.553 -1.857 5.304 1.00 0.00 H new ATOM 0 HG3 LYS A 21 4.132 -0.708 4.050 1.00 0.00 H new ATOM 0 HD2 LYS A 21 2.434 -0.724 5.828 1.00 0.00 H new ATOM 0 HD3 LYS A 21 1.745 -1.241 4.302 1.00 0.00 H new ATOM 0 HE2 LYS A 21 1.974 -3.628 5.024 1.00 0.00 H new ATOM 0 HE3 LYS A 21 2.625 -3.091 6.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 0.340 -3.499 6.866 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 0.517 -1.810 6.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -0.098 -2.602 5.492 1.00 0.00 H new ATOM 328 N CYS A 22 2.523 -0.432 1.635 1.00 0.00 N ATOM 329 CA CYS A 22 2.722 0.880 1.082 1.00 0.00 C ATOM 330 C CYS A 22 3.915 1.484 1.776 1.00 0.00 C ATOM 331 O CYS A 22 4.064 1.343 3.000 1.00 0.00 O ATOM 332 CB CYS A 22 1.482 1.756 1.324 1.00 0.00 C ATOM 333 SG CYS A 22 1.604 3.443 0.647 1.00 0.00 S ATOM 0 H CYS A 22 1.664 -0.524 2.177 1.00 0.00 H new ATOM 0 HA CYS A 22 2.886 0.818 0.006 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.614 1.264 0.885 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.303 1.821 2.397 1.00 0.00 H new ATOM 338 N GLY A 23 4.790 2.087 1.034 1.00 0.00 N ATOM 339 CA GLY A 23 5.926 2.673 1.654 1.00 0.00 C ATOM 340 C GLY A 23 5.603 4.023 2.193 1.00 0.00 C ATOM 341 O GLY A 23 4.958 4.820 1.529 1.00 0.00 O ATOM 0 H GLY A 23 4.739 2.183 0.020 1.00 0.00 H new ATOM 0 HA2 GLY A 23 6.277 2.030 2.461 1.00 0.00 H new ATOM 0 HA3 GLY A 23 6.739 2.751 0.932 1.00 0.00 H new ATOM 345 N SER A 24 6.078 4.286 3.364 1.00 0.00 N ATOM 346 CA SER A 24 5.858 5.543 4.042 1.00 0.00 C ATOM 347 C SER A 24 6.580 6.686 3.303 1.00 0.00 C ATOM 348 O SER A 24 6.169 7.858 3.345 1.00 0.00 O ATOM 349 CB SER A 24 6.334 5.394 5.484 1.00 0.00 C ATOM 350 OG SER A 24 7.632 4.802 5.524 1.00 0.00 O ATOM 0 H SER A 24 6.644 3.626 3.898 1.00 0.00 H new ATOM 0 HA SER A 24 4.799 5.799 4.046 1.00 0.00 H new ATOM 0 HB2 SER A 24 6.358 6.370 5.968 1.00 0.00 H new ATOM 0 HB3 SER A 24 5.630 4.778 6.044 1.00 0.00 H new ATOM 0 HG SER A 24 7.923 4.715 6.456 1.00 0.00 H new ATOM 356 N ASN A 25 7.631 6.316 2.601 1.00 0.00 N ATOM 357 CA ASN A 25 8.404 7.228 1.778 1.00 0.00 C ATOM 358 C ASN A 25 8.186 6.903 0.304 1.00 0.00 C ATOM 359 O ASN A 25 8.967 7.312 -0.557 1.00 0.00 O ATOM 360 CB ASN A 25 9.910 7.138 2.114 1.00 0.00 C ATOM 361 CG ASN A 25 10.269 7.697 3.485 1.00 0.00 C ATOM 362 OD1 ASN A 25 10.259 6.985 4.494 1.00 0.00 O ATOM 363 ND2 ASN A 25 10.600 8.962 3.538 1.00 0.00 N ATOM 0 H ASN A 25 7.979 5.357 2.585 1.00 0.00 H new ATOM 0 HA ASN A 25 8.067 8.244 1.984 1.00 0.00 H new ATOM 0 HB2 ASN A 25 10.222 6.095 2.064 1.00 0.00 H new ATOM 0 HB3 ASN A 25 10.475 7.676 1.353 1.00 0.00 H new ATOM 0 HD21 ASN A 25 10.859 9.385 4.430 1.00 0.00 H new ATOM 0 HD22 ASN A 25 10.599 9.525 2.688 1.00 0.00 H new ATOM 370 N HIS A 26 7.100 6.204 0.006 1.00 0.00 N ATOM 371 CA HIS A 26 6.799 5.772 -1.362 1.00 0.00 C ATOM 372 C HIS A 26 5.365 6.108 -1.720 1.00 0.00 C ATOM 373 O HIS A 26 4.610 6.608 -0.891 1.00 0.00 O ATOM 374 CB HIS A 26 7.017 4.254 -1.532 1.00 0.00 C ATOM 375 CG HIS A 26 8.435 3.796 -1.423 1.00 0.00 C ATOM 376 ND1 HIS A 26 9.082 3.510 -0.236 1.00 0.00 N ATOM 377 CD2 HIS A 26 9.326 3.554 -2.396 1.00 0.00 C ATOM 378 CE1 HIS A 26 10.318 3.114 -0.525 1.00 0.00 C ATOM 379 NE2 HIS A 26 10.522 3.119 -1.831 1.00 0.00 N ATOM 0 H HIS A 26 6.404 5.919 0.696 1.00 0.00 H new ATOM 0 HA HIS A 26 7.479 6.303 -2.028 1.00 0.00 H new ATOM 0 HB2 HIS A 26 6.425 3.732 -0.780 1.00 0.00 H new ATOM 0 HB3 HIS A 26 6.630 3.955 -2.506 1.00 0.00 H new ATOM 0 HD2 HIS A 26 9.144 3.677 -3.453 1.00 0.00 H new ATOM 0 HE1 HIS A 26 11.056 2.827 0.209 1.00 0.00 H new ATOM 0 HE2 HIS A 26 11.377 2.859 -2.322 1.00 0.00 H new ATOM 387 N ASN A 27 5.000 5.852 -2.953 1.00 0.00 N ATOM 388 CA ASN A 27 3.634 6.069 -3.412 1.00 0.00 C ATOM 389 C ASN A 27 3.059 4.819 -3.976 1.00 0.00 C ATOM 390 O ASN A 27 2.014 4.839 -4.604 1.00 0.00 O ATOM 391 CB ASN A 27 3.518 7.195 -4.450 1.00 0.00 C ATOM 392 CG ASN A 27 3.723 8.593 -3.904 1.00 0.00 C ATOM 393 OD1 ASN A 27 4.150 9.492 -4.627 1.00 0.00 O ATOM 394 ND2 ASN A 27 3.448 8.796 -2.645 1.00 0.00 N ATOM 0 H ASN A 27 5.631 5.490 -3.668 1.00 0.00 H new ATOM 0 HA ASN A 27 3.069 6.374 -2.531 1.00 0.00 H new ATOM 0 HB2 ASN A 27 4.249 7.018 -5.239 1.00 0.00 H new ATOM 0 HB3 ASN A 27 2.532 7.143 -4.912 1.00 0.00 H new ATOM 0 HD21 ASN A 27 3.586 9.720 -2.235 1.00 0.00 H new ATOM 0 HD22 ASN A 27 3.095 8.031 -2.070 1.00 0.00 H new ATOM 401 N TRP A 28 3.698 3.735 -3.724 1.00 0.00 N ATOM 402 CA TRP A 28 3.241 2.479 -4.239 1.00 0.00 C ATOM 403 C TRP A 28 3.385 1.357 -3.242 1.00 0.00 C ATOM 404 O TRP A 28 4.185 1.429 -2.285 1.00 0.00 O ATOM 405 CB TRP A 28 3.897 2.116 -5.589 1.00 0.00 C ATOM 406 CG TRP A 28 5.405 2.108 -5.604 1.00 0.00 C ATOM 407 CD1 TRP A 28 6.244 1.663 -4.628 1.00 0.00 C ATOM 408 CD2 TRP A 28 6.243 2.525 -6.675 1.00 0.00 C ATOM 409 NE1 TRP A 28 7.540 1.801 -5.017 1.00 0.00 N ATOM 410 CE2 TRP A 28 7.569 2.323 -6.265 1.00 0.00 C ATOM 411 CE3 TRP A 28 6.002 3.058 -7.939 1.00 0.00 C ATOM 412 CZ2 TRP A 28 8.644 2.624 -7.057 1.00 0.00 C ATOM 413 CZ3 TRP A 28 7.084 3.362 -8.741 1.00 0.00 C ATOM 414 CH2 TRP A 28 8.394 3.142 -8.296 1.00 0.00 C ATOM 0 H TRP A 28 4.547 3.684 -3.160 1.00 0.00 H new ATOM 0 HA TRP A 28 2.175 2.609 -4.425 1.00 0.00 H new ATOM 0 HB2 TRP A 28 3.544 1.129 -5.889 1.00 0.00 H new ATOM 0 HB3 TRP A 28 3.549 2.822 -6.343 1.00 0.00 H new ATOM 0 HD1 TRP A 28 5.925 1.258 -3.679 1.00 0.00 H new ATOM 0 HE1 TRP A 28 8.357 1.552 -4.459 1.00 0.00 H new ATOM 0 HE3 TRP A 28 4.993 3.229 -8.284 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 9.655 2.458 -6.714 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 6.918 3.775 -9.725 1.00 0.00 H new ATOM 0 HH2 TRP A 28 9.222 3.387 -8.945 1.00 0.00 H new ATOM 425 N CYS A 29 2.596 0.361 -3.454 1.00 0.00 N ATOM 426 CA CYS A 29 2.622 -0.847 -2.682 1.00 0.00 C ATOM 427 C CYS A 29 3.859 -1.662 -3.026 1.00 0.00 C ATOM 428 O CYS A 29 3.988 -2.159 -4.158 1.00 0.00 O ATOM 429 CB CYS A 29 1.378 -1.657 -2.996 1.00 0.00 C ATOM 430 SG CYS A 29 -0.180 -0.891 -2.483 1.00 0.00 S ATOM 0 H CYS A 29 1.891 0.358 -4.191 1.00 0.00 H new ATOM 0 HA CYS A 29 2.649 -0.599 -1.621 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.341 -1.837 -4.070 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.464 -2.630 -2.512 1.00 0.00 H new ATOM 435 N LYS A 30 4.772 -1.778 -2.083 1.00 0.00 N ATOM 436 CA LYS A 30 5.973 -2.562 -2.281 1.00 0.00 C ATOM 437 C LYS A 30 5.840 -3.875 -1.546 1.00 0.00 C ATOM 438 O LYS A 30 4.929 -4.046 -0.721 1.00 0.00 O ATOM 439 CB LYS A 30 7.231 -1.854 -1.756 1.00 0.00 C ATOM 440 CG LYS A 30 7.572 -0.515 -2.394 1.00 0.00 C ATOM 441 CD LYS A 30 8.928 -0.012 -1.910 1.00 0.00 C ATOM 442 CE LYS A 30 10.068 -0.874 -2.448 1.00 0.00 C ATOM 443 NZ LYS A 30 11.383 -0.483 -1.912 1.00 0.00 N ATOM 0 H LYS A 30 4.704 -1.336 -1.166 1.00 0.00 H new ATOM 0 HA LYS A 30 6.083 -2.710 -3.355 1.00 0.00 H new ATOM 0 HB2 LYS A 30 7.114 -1.701 -0.683 1.00 0.00 H new ATOM 0 HB3 LYS A 30 8.081 -2.523 -1.892 1.00 0.00 H new ATOM 0 HG2 LYS A 30 7.583 -0.617 -3.479 1.00 0.00 H new ATOM 0 HG3 LYS A 30 6.800 0.215 -2.151 1.00 0.00 H new ATOM 0 HD2 LYS A 30 9.069 1.021 -2.229 1.00 0.00 H new ATOM 0 HD3 LYS A 30 8.951 -0.015 -0.820 1.00 0.00 H new ATOM 0 HE2 LYS A 30 9.876 -1.918 -2.200 1.00 0.00 H new ATOM 0 HE3 LYS A 30 10.089 -0.803 -3.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 12.118 -1.101 -2.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 11.583 0.504 -2.170 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 11.377 -0.576 -0.876 1.00 0.00 H new ATOM 457 N LEU A 31 6.749 -4.779 -1.819 1.00 0.00 N ATOM 458 CA LEU A 31 6.782 -6.064 -1.162 1.00 0.00 C ATOM 459 C LEU A 31 7.297 -5.873 0.249 1.00 0.00 C ATOM 460 O LEU A 31 8.344 -5.223 0.457 1.00 0.00 O ATOM 461 CB LEU A 31 7.704 -7.021 -1.928 1.00 0.00 C ATOM 462 CG LEU A 31 7.305 -7.334 -3.376 1.00 0.00 C ATOM 463 CD1 LEU A 31 8.398 -8.125 -4.071 1.00 0.00 C ATOM 464 CD2 LEU A 31 5.990 -8.102 -3.417 1.00 0.00 C ATOM 0 H LEU A 31 7.490 -4.644 -2.506 1.00 0.00 H new ATOM 0 HA LEU A 31 5.780 -6.492 -1.137 1.00 0.00 H new ATOM 0 HB2 LEU A 31 8.708 -6.598 -1.934 1.00 0.00 H new ATOM 0 HB3 LEU A 31 7.757 -7.960 -1.377 1.00 0.00 H new ATOM 0 HG LEU A 31 7.170 -6.390 -3.904 1.00 0.00 H new ATOM 0 HD11 LEU A 31 8.097 -8.338 -5.097 1.00 0.00 H new ATOM 0 HD12 LEU A 31 9.320 -7.544 -4.076 1.00 0.00 H new ATOM 0 HD13 LEU A 31 8.563 -9.062 -3.540 1.00 0.00 H new ATOM 0 HD21 LEU A 31 5.725 -8.314 -4.453 1.00 0.00 H new ATOM 0 HD22 LEU A 31 6.099 -9.039 -2.871 1.00 0.00 H new ATOM 0 HD23 LEU A 31 5.204 -7.503 -2.957 1.00 0.00 H new ATOM 476 N HIS A 32 6.578 -6.381 1.217 1.00 0.00 N ATOM 477 CA HIS A 32 7.005 -6.262 2.582 1.00 0.00 C ATOM 478 C HIS A 32 7.804 -7.496 2.922 1.00 0.00 C ATOM 479 O HIS A 32 7.270 -8.509 3.369 1.00 0.00 O ATOM 480 CB HIS A 32 5.813 -6.083 3.526 1.00 0.00 C ATOM 481 CG HIS A 32 6.174 -5.775 4.957 1.00 0.00 C ATOM 482 ND1 HIS A 32 6.330 -6.729 5.930 1.00 0.00 N ATOM 483 CD2 HIS A 32 6.373 -4.584 5.571 1.00 0.00 C ATOM 484 CE1 HIS A 32 6.606 -6.119 7.078 1.00 0.00 C ATOM 485 NE2 HIS A 32 6.644 -4.805 6.919 1.00 0.00 N ATOM 0 H HIS A 32 5.698 -6.879 1.083 1.00 0.00 H new ATOM 0 HA HIS A 32 7.624 -5.374 2.706 1.00 0.00 H new ATOM 0 HB2 HIS A 32 5.184 -5.278 3.144 1.00 0.00 H new ATOM 0 HB3 HIS A 32 5.213 -6.993 3.506 1.00 0.00 H new ATOM 0 HD2 HIS A 32 6.329 -3.617 5.092 1.00 0.00 H new ATOM 0 HE1 HIS A 32 6.777 -6.627 8.016 1.00 0.00 H new ATOM 0 HE2 HIS A 32 6.832 -4.102 7.634 1.00 0.00 H new ATOM 493 N LEU A 33 9.047 -7.434 2.612 1.00 0.00 N ATOM 494 CA LEU A 33 9.933 -8.529 2.820 1.00 0.00 C ATOM 495 C LEU A 33 10.744 -8.249 4.059 1.00 0.00 C ATOM 496 O LEU A 33 10.428 -8.805 5.135 1.00 0.00 O ATOM 497 CB LEU A 33 10.825 -8.726 1.582 1.00 0.00 C ATOM 498 CG LEU A 33 11.739 -9.955 1.578 1.00 0.00 C ATOM 499 CD1 LEU A 33 10.926 -11.235 1.692 1.00 0.00 C ATOM 500 CD2 LEU A 33 12.578 -9.984 0.313 1.00 0.00 C ATOM 501 OXT LEU A 33 11.624 -7.380 4.006 1.00 0.00 O ATOM 0 H LEU A 33 9.488 -6.611 2.201 1.00 0.00 H new ATOM 0 HA LEU A 33 9.377 -9.456 2.964 1.00 0.00 H new ATOM 0 HB2 LEU A 33 10.181 -8.779 0.704 1.00 0.00 H new ATOM 0 HB3 LEU A 33 11.448 -7.839 1.467 1.00 0.00 H new ATOM 0 HG LEU A 33 12.401 -9.888 2.442 1.00 0.00 H new ATOM 0 HD11 LEU A 33 11.597 -12.094 1.687 1.00 0.00 H new ATOM 0 HD12 LEU A 33 10.358 -11.224 2.622 1.00 0.00 H new ATOM 0 HD13 LEU A 33 10.239 -11.306 0.849 1.00 0.00 H new ATOM 0 HD21 LEU A 33 13.223 -10.863 0.324 1.00 0.00 H new ATOM 0 HD22 LEU A 33 11.923 -10.025 -0.557 1.00 0.00 H new ATOM 0 HD23 LEU A 33 13.192 -9.085 0.263 1.00 0.00 H new