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 Single : A 1 ASP N :NH3+ -120:sc= 0.239 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -178:sc= 0.922 (180deg=0.874) USER MOD Single : A 8 LYS NZ :NH3+ -165:sc= 0.843 (180deg=0.575) USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=-0.45) 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+ -170:sc= 0.23 (180deg=0.105) USER MOD Single : A 24 SER OG : rot 180:sc= 0.0297 USER MOD Single : A 25 ASN : amide:sc= 0.09 K(o=0.09,f=-3.1!) USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 27 ASN : amide:sc=-0.00792 X(o=-0.0079,f=-0.075) USER MOD Single : A 30 LYS NZ :NH3+ -177:sc= 0.37 (180deg=0.176) USER MOD Single : A 32 HIS : no HD1:sc= -0.149 X(o=-0.15,f=-0.0055) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -11.089 -3.490 -2.173 1.00 0.00 N ATOM 2 CA ASP A 1 -10.109 -4.573 -2.201 1.00 0.00 C ATOM 3 C ASP A 1 -8.767 -3.949 -1.875 1.00 0.00 C ATOM 4 O ASP A 1 -8.660 -2.709 -1.826 1.00 0.00 O ATOM 5 CB ASP A 1 -10.079 -5.219 -3.597 1.00 0.00 C ATOM 6 CG ASP A 1 -9.445 -6.595 -3.634 1.00 0.00 C ATOM 7 OD1 ASP A 1 -8.212 -6.719 -3.570 1.00 0.00 O ATOM 8 OD2 ASP A 1 -10.174 -7.586 -3.765 1.00 0.00 O ATOM 0 H1 ASP A 1 -11.811 -3.694 -1.453 1.00 0.00 H new ATOM 0 H2 ASP A 1 -10.612 -2.596 -1.941 1.00 0.00 H new ATOM 0 H3 ASP A 1 -11.543 -3.408 -3.105 1.00 0.00 H new ATOM 0 HA ASP A 1 -10.359 -5.355 -1.483 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -11.100 -5.292 -3.973 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -9.535 -4.563 -4.277 1.00 0.00 H new ATOM 15 N CYS A 2 -7.766 -4.744 -1.667 1.00 0.00 N ATOM 16 CA CYS A 2 -6.480 -4.241 -1.296 1.00 0.00 C ATOM 17 C CYS A 2 -5.684 -3.805 -2.518 1.00 0.00 C ATOM 18 O CYS A 2 -5.872 -4.332 -3.648 1.00 0.00 O ATOM 19 CB CYS A 2 -5.709 -5.283 -0.488 1.00 0.00 C ATOM 20 SG CYS A 2 -5.479 -6.892 -1.334 1.00 0.00 S ATOM 0 H CYS A 2 -7.816 -5.759 -1.749 1.00 0.00 H new ATOM 0 HA CYS A 2 -6.631 -3.362 -0.669 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -4.729 -4.876 -0.238 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.233 -5.454 0.452 1.00 0.00 H new ATOM 25 N LEU A 3 -4.832 -2.833 -2.308 1.00 0.00 N ATOM 26 CA LEU A 3 -3.958 -2.343 -3.329 1.00 0.00 C ATOM 27 C LEU A 3 -2.878 -3.362 -3.532 1.00 0.00 C ATOM 28 O LEU A 3 -2.277 -3.848 -2.569 1.00 0.00 O ATOM 29 CB LEU A 3 -3.355 -1.009 -2.930 1.00 0.00 C ATOM 30 CG LEU A 3 -4.341 0.080 -2.561 1.00 0.00 C ATOM 31 CD1 LEU A 3 -3.606 1.309 -2.074 1.00 0.00 C ATOM 32 CD2 LEU A 3 -5.218 0.424 -3.743 1.00 0.00 C ATOM 0 H LEU A 3 -4.729 -2.358 -1.411 1.00 0.00 H new ATOM 0 HA LEU A 3 -4.515 -2.186 -4.253 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -2.690 -1.172 -2.082 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -2.739 -0.650 -3.754 1.00 0.00 H new ATOM 0 HG LEU A 3 -4.978 -0.287 -1.756 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -4.326 2.084 -1.812 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -3.012 1.054 -1.196 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -2.949 1.676 -2.862 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -5.920 1.208 -3.459 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -4.597 0.774 -4.567 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -5.771 -0.462 -4.056 1.00 0.00 H new ATOM 44 N LYS A 4 -2.649 -3.687 -4.747 1.00 0.00 N ATOM 45 CA LYS A 4 -1.759 -4.759 -5.094 1.00 0.00 C ATOM 46 C LYS A 4 -0.368 -4.249 -5.404 1.00 0.00 C ATOM 47 O LYS A 4 -0.105 -3.054 -5.284 1.00 0.00 O ATOM 48 CB LYS A 4 -2.383 -5.567 -6.222 1.00 0.00 C ATOM 49 CG LYS A 4 -3.699 -6.156 -5.758 1.00 0.00 C ATOM 50 CD LYS A 4 -4.497 -6.831 -6.839 1.00 0.00 C ATOM 51 CE LYS A 4 -5.782 -7.381 -6.239 1.00 0.00 C ATOM 52 NZ LYS A 4 -6.587 -6.314 -5.581 1.00 0.00 N ATOM 0 H LYS A 4 -3.073 -3.219 -5.548 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.625 -5.426 -4.243 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -2.545 -4.931 -7.092 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -1.705 -6.363 -6.531 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -3.500 -6.878 -4.966 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -4.304 -5.362 -5.320 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -4.727 -6.123 -7.635 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -3.916 -7.637 -7.288 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -6.375 -7.853 -7.022 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -5.541 -8.155 -5.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -7.438 -6.734 -5.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -6.018 -5.857 -4.840 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -6.868 -5.605 -6.288 1.00 0.00 H new ATOM 66 N PHE A 5 0.525 -5.145 -5.744 1.00 0.00 N ATOM 67 CA PHE A 5 1.910 -4.795 -5.974 1.00 0.00 C ATOM 68 C PHE A 5 2.039 -3.813 -7.130 1.00 0.00 C ATOM 69 O PHE A 5 1.614 -4.099 -8.262 1.00 0.00 O ATOM 70 CB PHE A 5 2.751 -6.052 -6.207 1.00 0.00 C ATOM 71 CG PHE A 5 4.215 -5.786 -6.385 1.00 0.00 C ATOM 72 CD1 PHE A 5 5.017 -5.543 -5.291 1.00 0.00 C ATOM 73 CD2 PHE A 5 4.785 -5.781 -7.642 1.00 0.00 C ATOM 74 CE1 PHE A 5 6.361 -5.300 -5.445 1.00 0.00 C ATOM 75 CE2 PHE A 5 6.127 -5.537 -7.801 1.00 0.00 C ATOM 76 CZ PHE A 5 6.915 -5.297 -6.704 1.00 0.00 C ATOM 0 H PHE A 5 0.316 -6.135 -5.870 1.00 0.00 H new ATOM 0 HA PHE A 5 2.293 -4.299 -5.082 1.00 0.00 H new ATOM 0 HB2 PHE A 5 2.616 -6.728 -5.363 1.00 0.00 H new ATOM 0 HB3 PHE A 5 2.376 -6.568 -7.091 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.585 -5.544 -4.301 1.00 0.00 H new ATOM 0 HD2 PHE A 5 4.170 -5.971 -8.509 1.00 0.00 H new ATOM 0 HE1 PHE A 5 6.980 -5.112 -4.580 1.00 0.00 H new ATOM 0 HE2 PHE A 5 6.562 -5.534 -8.790 1.00 0.00 H new ATOM 0 HZ PHE A 5 7.971 -5.106 -6.829 1.00 0.00 H new ATOM 86 N GLY A 6 2.589 -2.655 -6.828 1.00 0.00 N ATOM 87 CA GLY A 6 2.765 -1.631 -7.818 1.00 0.00 C ATOM 88 C GLY A 6 1.638 -0.623 -7.809 1.00 0.00 C ATOM 89 O GLY A 6 1.713 0.412 -8.497 1.00 0.00 O ATOM 0 H GLY A 6 2.921 -2.405 -5.897 1.00 0.00 H new ATOM 0 HA2 GLY A 6 3.710 -1.117 -7.642 1.00 0.00 H new ATOM 0 HA3 GLY A 6 2.831 -2.090 -8.804 1.00 0.00 H new ATOM 93 N TRP A 7 0.609 -0.882 -7.004 1.00 0.00 N ATOM 94 CA TRP A 7 -0.536 0.002 -6.973 1.00 0.00 C ATOM 95 C TRP A 7 -0.208 1.232 -6.190 1.00 0.00 C ATOM 96 O TRP A 7 0.513 1.165 -5.194 1.00 0.00 O ATOM 97 CB TRP A 7 -1.792 -0.677 -6.422 1.00 0.00 C ATOM 98 CG TRP A 7 -2.413 -1.684 -7.354 1.00 0.00 C ATOM 99 CD1 TRP A 7 -1.769 -2.512 -8.219 1.00 0.00 C ATOM 100 CD2 TRP A 7 -3.808 -1.979 -7.482 1.00 0.00 C ATOM 101 NE1 TRP A 7 -2.675 -3.296 -8.885 1.00 0.00 N ATOM 102 CE2 TRP A 7 -3.934 -2.990 -8.449 1.00 0.00 C ATOM 103 CE3 TRP A 7 -4.958 -1.483 -6.873 1.00 0.00 C ATOM 104 CZ2 TRP A 7 -5.168 -3.516 -8.821 1.00 0.00 C ATOM 105 CZ3 TRP A 7 -6.179 -2.002 -7.237 1.00 0.00 C ATOM 106 CH2 TRP A 7 -6.278 -3.009 -8.205 1.00 0.00 C ATOM 0 H TRP A 7 0.551 -1.685 -6.377 1.00 0.00 H new ATOM 0 HA TRP A 7 -0.763 0.279 -8.003 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -1.541 -1.174 -5.485 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -2.532 0.089 -6.188 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -0.699 -2.547 -8.361 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -2.447 -3.995 -9.592 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -4.892 -0.704 -6.128 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -5.245 -4.294 -9.567 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -7.076 -1.626 -6.768 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -7.252 -3.393 -8.470 1.00 0.00 H new ATOM 117 N LYS A 8 -0.712 2.340 -6.642 1.00 0.00 N ATOM 118 CA LYS A 8 -0.419 3.611 -6.035 1.00 0.00 C ATOM 119 C LYS A 8 -1.225 3.786 -4.756 1.00 0.00 C ATOM 120 O LYS A 8 -2.440 3.518 -4.726 1.00 0.00 O ATOM 121 CB LYS A 8 -0.666 4.746 -7.036 1.00 0.00 C ATOM 122 CG LYS A 8 0.080 4.557 -8.361 1.00 0.00 C ATOM 123 CD LYS A 8 1.584 4.429 -8.147 1.00 0.00 C ATOM 124 CE LYS A 8 2.330 4.138 -9.444 1.00 0.00 C ATOM 125 NZ LYS A 8 1.954 2.832 -10.048 1.00 0.00 N ATOM 0 H LYS A 8 -1.340 2.393 -7.444 1.00 0.00 H new ATOM 0 HA LYS A 8 0.635 3.644 -5.759 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.735 4.819 -7.236 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.361 5.691 -6.586 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.293 3.665 -8.865 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.124 5.403 -9.017 1.00 0.00 H new ATOM 0 HD2 LYS A 8 1.966 5.351 -7.710 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.780 3.631 -7.431 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.128 4.935 -10.160 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.403 4.147 -9.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.655 2.568 -10.769 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 1.928 2.102 -9.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.016 2.911 -10.490 1.00 0.00 H new ATOM 139 N CYS A 9 -0.552 4.216 -3.723 1.00 0.00 N ATOM 140 CA CYS A 9 -1.126 4.339 -2.402 1.00 0.00 C ATOM 141 C CYS A 9 -0.714 5.660 -1.766 1.00 0.00 C ATOM 142 O CYS A 9 -0.032 6.481 -2.393 1.00 0.00 O ATOM 143 CB CYS A 9 -0.617 3.180 -1.537 1.00 0.00 C ATOM 144 SG CYS A 9 1.202 3.096 -1.439 1.00 0.00 S ATOM 0 H CYS A 9 0.427 4.496 -3.772 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.213 4.310 -2.476 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.024 3.281 -0.531 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.996 2.241 -1.941 1.00 0.00 H new ATOM 149 N ASN A 10 -1.150 5.872 -0.551 1.00 0.00 N ATOM 150 CA ASN A 10 -0.784 7.023 0.236 1.00 0.00 C ATOM 151 C ASN A 10 -0.159 6.498 1.500 1.00 0.00 C ATOM 152 O ASN A 10 -0.814 5.762 2.229 1.00 0.00 O ATOM 153 CB ASN A 10 -2.015 7.878 0.582 1.00 0.00 C ATOM 154 CG ASN A 10 -2.678 8.475 -0.615 1.00 0.00 C ATOM 155 OD1 ASN A 10 -2.302 9.543 -1.100 1.00 0.00 O ATOM 156 ND2 ASN A 10 -3.681 7.827 -1.054 1.00 0.00 N ATOM 0 H ASN A 10 -1.784 5.235 -0.069 1.00 0.00 H new ATOM 0 HA ASN A 10 -0.097 7.659 -0.322 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -2.737 7.262 1.118 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -1.714 8.678 1.258 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -4.215 8.188 -1.844 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -3.951 6.946 -0.616 1.00 0.00 H new ATOM 163 N PRO A 11 1.103 6.866 1.786 1.00 0.00 N ATOM 164 CA PRO A 11 1.887 6.305 2.909 1.00 0.00 C ATOM 165 C PRO A 11 1.204 6.355 4.292 1.00 0.00 C ATOM 166 O PRO A 11 1.508 5.538 5.157 1.00 0.00 O ATOM 167 CB PRO A 11 3.189 7.120 2.910 1.00 0.00 C ATOM 168 CG PRO A 11 2.934 8.286 2.013 1.00 0.00 C ATOM 169 CD PRO A 11 1.896 7.847 1.026 1.00 0.00 C ATOM 0 HA PRO A 11 2.029 5.236 2.752 1.00 0.00 H new ATOM 0 HB2 PRO A 11 3.445 7.449 3.917 1.00 0.00 H new ATOM 0 HB3 PRO A 11 4.026 6.523 2.548 1.00 0.00 H new ATOM 0 HG2 PRO A 11 2.586 9.146 2.585 1.00 0.00 H new ATOM 0 HG3 PRO A 11 3.848 8.591 1.504 1.00 0.00 H new ATOM 0 HD2 PRO A 11 1.284 8.683 0.686 1.00 0.00 H new ATOM 0 HD3 PRO A 11 2.346 7.401 0.139 1.00 0.00 H new ATOM 177 N ARG A 12 0.289 7.291 4.498 1.00 0.00 N ATOM 178 CA ARG A 12 -0.410 7.384 5.776 1.00 0.00 C ATOM 179 C ARG A 12 -1.519 6.354 5.915 1.00 0.00 C ATOM 180 O ARG A 12 -1.828 5.914 7.020 1.00 0.00 O ATOM 181 CB ARG A 12 -0.970 8.772 6.021 1.00 0.00 C ATOM 182 CG ARG A 12 0.073 9.819 6.325 1.00 0.00 C ATOM 183 CD ARG A 12 -0.576 11.133 6.695 1.00 0.00 C ATOM 184 NE ARG A 12 0.405 12.170 7.012 1.00 0.00 N ATOM 185 CZ ARG A 12 0.120 13.351 7.568 1.00 0.00 C ATOM 186 NH1 ARG A 12 -1.147 13.671 7.851 1.00 0.00 N ATOM 187 NH2 ARG A 12 1.101 14.205 7.835 1.00 0.00 N ATOM 0 H ARG A 12 0.014 7.990 3.808 1.00 0.00 H new ATOM 0 HA ARG A 12 0.345 7.172 6.534 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -1.535 9.083 5.142 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.674 8.725 6.852 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.708 9.479 7.143 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.718 9.959 5.458 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.203 11.470 5.870 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -1.231 10.982 7.553 1.00 0.00 H new ATOM 0 HE ARG A 12 1.382 11.977 6.792 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -1.898 13.013 7.642 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -1.363 14.573 8.275 1.00 0.00 H new ATOM 0 HH21 ARG A 12 2.066 13.958 7.616 1.00 0.00 H new ATOM 0 HH22 ARG A 12 0.890 15.108 8.259 1.00 0.00 H new ATOM 201 N ASN A 13 -2.104 5.974 4.819 1.00 0.00 N ATOM 202 CA ASN A 13 -3.196 5.022 4.844 1.00 0.00 C ATOM 203 C ASN A 13 -2.857 3.828 3.990 1.00 0.00 C ATOM 204 O ASN A 13 -3.062 3.836 2.766 1.00 0.00 O ATOM 205 CB ASN A 13 -4.520 5.658 4.382 1.00 0.00 C ATOM 206 CG ASN A 13 -5.703 4.689 4.438 1.00 0.00 C ATOM 207 OD1 ASN A 13 -5.746 3.780 5.260 1.00 0.00 O ATOM 208 ND2 ASN A 13 -6.668 4.884 3.580 1.00 0.00 N ATOM 0 H ASN A 13 -1.849 6.305 3.888 1.00 0.00 H new ATOM 0 HA ASN A 13 -3.335 4.698 5.876 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -4.738 6.524 5.007 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -4.404 6.022 3.361 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -7.484 4.272 3.583 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -6.606 5.648 2.907 1.00 0.00 H new ATOM 215 N ASP A 14 -2.292 2.831 4.615 1.00 0.00 N ATOM 216 CA ASP A 14 -1.903 1.624 3.923 1.00 0.00 C ATOM 217 C ASP A 14 -3.135 0.818 3.601 1.00 0.00 C ATOM 218 O ASP A 14 -3.903 0.441 4.500 1.00 0.00 O ATOM 219 CB ASP A 14 -0.966 0.778 4.781 1.00 0.00 C ATOM 220 CG ASP A 14 -0.340 -0.381 4.025 1.00 0.00 C ATOM 221 OD1 ASP A 14 -1.067 -1.305 3.581 1.00 0.00 O ATOM 222 OD2 ASP A 14 0.906 -0.388 3.883 1.00 0.00 O ATOM 0 H ASP A 14 -2.087 2.828 5.614 1.00 0.00 H new ATOM 0 HA ASP A 14 -1.380 1.904 3.008 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -0.174 1.414 5.177 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -1.520 0.389 5.635 1.00 0.00 H new ATOM 227 N LYS A 15 -3.349 0.595 2.339 1.00 0.00 N ATOM 228 CA LYS A 15 -4.458 -0.202 1.876 1.00 0.00 C ATOM 229 C LYS A 15 -3.942 -1.317 1.002 1.00 0.00 C ATOM 230 O LYS A 15 -4.694 -1.933 0.246 1.00 0.00 O ATOM 231 CB LYS A 15 -5.484 0.658 1.113 1.00 0.00 C ATOM 232 CG LYS A 15 -6.220 1.687 1.972 1.00 0.00 C ATOM 233 CD LYS A 15 -7.040 1.029 3.092 1.00 0.00 C ATOM 234 CE LYS A 15 -8.158 0.142 2.545 1.00 0.00 C ATOM 235 NZ LYS A 15 -8.924 -0.527 3.623 1.00 0.00 N ATOM 0 H LYS A 15 -2.758 0.961 1.592 1.00 0.00 H new ATOM 0 HA LYS A 15 -4.969 -0.628 2.740 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -4.971 1.180 0.305 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -6.219 -0.002 0.651 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -5.497 2.376 2.410 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -6.882 2.279 1.340 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -6.379 0.432 3.721 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -7.471 1.803 3.727 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -8.836 0.746 1.942 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -7.730 -0.612 1.885 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -9.671 -1.117 3.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -8.284 -1.125 4.184 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -9.356 0.191 4.239 1.00 0.00 H new ATOM 249 N CYS A 16 -2.670 -1.610 1.145 1.00 0.00 N ATOM 250 CA CYS A 16 -2.038 -2.616 0.333 1.00 0.00 C ATOM 251 C CYS A 16 -2.378 -4.010 0.871 1.00 0.00 C ATOM 252 O CYS A 16 -2.760 -4.161 2.045 1.00 0.00 O ATOM 253 CB CYS A 16 -0.522 -2.402 0.300 1.00 0.00 C ATOM 254 SG CYS A 16 -0.006 -0.705 -0.171 1.00 0.00 S ATOM 0 H CYS A 16 -2.052 -1.161 1.821 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.413 -2.535 -0.687 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.113 -2.633 1.284 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.083 -3.110 -0.402 1.00 0.00 H new ATOM 259 N CYS A 17 -2.281 -5.000 0.015 1.00 0.00 N ATOM 260 CA CYS A 17 -2.578 -6.389 0.357 1.00 0.00 C ATOM 261 C CYS A 17 -1.694 -6.927 1.494 1.00 0.00 C ATOM 262 O CYS A 17 -0.688 -6.326 1.852 1.00 0.00 O ATOM 263 CB CYS A 17 -2.471 -7.252 -0.893 1.00 0.00 C ATOM 264 SG CYS A 17 -3.642 -6.766 -2.210 1.00 0.00 S ATOM 0 H CYS A 17 -1.990 -4.871 -0.954 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.599 -6.430 0.737 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.454 -7.193 -1.281 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.650 -8.293 -0.624 1.00 0.00 H new ATOM 269 N SER A 18 -2.086 -8.036 2.060 1.00 0.00 N ATOM 270 CA SER A 18 -1.384 -8.624 3.171 1.00 0.00 C ATOM 271 C SER A 18 0.011 -9.108 2.748 1.00 0.00 C ATOM 272 O SER A 18 0.152 -9.945 1.848 1.00 0.00 O ATOM 273 CB SER A 18 -2.236 -9.748 3.740 1.00 0.00 C ATOM 274 OG SER A 18 -3.547 -9.249 4.033 1.00 0.00 O ATOM 0 H SER A 18 -2.908 -8.562 1.762 1.00 0.00 H new ATOM 0 HA SER A 18 -1.223 -7.878 3.949 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.298 -10.569 3.026 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.776 -10.146 4.644 1.00 0.00 H new ATOM 0 HG SER A 18 -4.098 -9.972 4.398 1.00 0.00 H new ATOM 280 N GLY A 19 1.030 -8.530 3.362 1.00 0.00 N ATOM 281 CA GLY A 19 2.398 -8.862 3.025 1.00 0.00 C ATOM 282 C GLY A 19 2.989 -7.809 2.124 1.00 0.00 C ATOM 283 O GLY A 19 4.169 -7.849 1.757 1.00 0.00 O ATOM 0 H GLY A 19 0.932 -7.829 4.096 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.993 -8.946 3.935 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.432 -9.833 2.531 1.00 0.00 H new ATOM 287 N LEU A 20 2.165 -6.872 1.774 1.00 0.00 N ATOM 288 CA LEU A 20 2.505 -5.804 0.917 1.00 0.00 C ATOM 289 C LEU A 20 2.331 -4.524 1.718 1.00 0.00 C ATOM 290 O LEU A 20 1.408 -4.429 2.524 1.00 0.00 O ATOM 291 CB LEU A 20 1.520 -5.836 -0.229 1.00 0.00 C ATOM 292 CG LEU A 20 1.873 -5.057 -1.447 1.00 0.00 C ATOM 293 CD1 LEU A 20 3.061 -5.676 -2.104 1.00 0.00 C ATOM 294 CD2 LEU A 20 0.723 -5.048 -2.387 1.00 0.00 C ATOM 0 H LEU A 20 1.198 -6.838 2.097 1.00 0.00 H new ATOM 0 HA LEU A 20 3.524 -5.869 0.536 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.376 -6.876 -0.522 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.561 -5.472 0.139 1.00 0.00 H new ATOM 0 HG LEU A 20 2.110 -4.031 -1.166 1.00 0.00 H new ATOM 0 HD11 LEU A 20 3.321 -5.107 -2.996 1.00 0.00 H new ATOM 0 HD12 LEU A 20 3.903 -5.671 -1.412 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.828 -6.703 -2.384 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.985 -4.477 -3.277 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.478 -6.071 -2.672 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -0.139 -4.589 -1.903 1.00 0.00 H new ATOM 306 N LYS A 21 3.177 -3.566 1.522 1.00 0.00 N ATOM 307 CA LYS A 21 3.108 -2.354 2.294 1.00 0.00 C ATOM 308 C LYS A 21 3.327 -1.142 1.414 1.00 0.00 C ATOM 309 O LYS A 21 4.053 -1.201 0.420 1.00 0.00 O ATOM 310 CB LYS A 21 4.149 -2.386 3.424 1.00 0.00 C ATOM 311 CG LYS A 21 4.161 -1.146 4.294 1.00 0.00 C ATOM 312 CD LYS A 21 5.227 -1.201 5.358 1.00 0.00 C ATOM 313 CE LYS A 21 5.282 0.097 6.133 1.00 0.00 C ATOM 314 NZ LYS A 21 5.511 1.268 5.248 1.00 0.00 N ATOM 0 H LYS A 21 3.929 -3.593 0.833 1.00 0.00 H new ATOM 0 HA LYS A 21 2.112 -2.282 2.732 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.959 -3.256 4.053 1.00 0.00 H new ATOM 0 HB3 LYS A 21 5.139 -2.519 2.987 1.00 0.00 H new ATOM 0 HG2 LYS A 21 4.321 -0.268 3.668 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.186 -1.027 4.766 1.00 0.00 H new ATOM 0 HD2 LYS A 21 5.025 -2.028 6.039 1.00 0.00 H new ATOM 0 HD3 LYS A 21 6.196 -1.396 4.898 1.00 0.00 H new ATOM 0 HE2 LYS A 21 4.348 0.233 6.678 1.00 0.00 H new ATOM 0 HE3 LYS A 21 6.079 0.042 6.874 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 5.710 2.108 5.828 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 6.321 1.078 4.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 4.662 1.439 4.672 1.00 0.00 H new ATOM 328 N CYS A 22 2.688 -0.074 1.765 1.00 0.00 N ATOM 329 CA CYS A 22 2.851 1.175 1.076 1.00 0.00 C ATOM 330 C CYS A 22 4.167 1.789 1.539 1.00 0.00 C ATOM 331 O CYS A 22 4.378 1.986 2.753 1.00 0.00 O ATOM 332 CB CYS A 22 1.671 2.104 1.391 1.00 0.00 C ATOM 333 SG CYS A 22 1.655 3.668 0.454 1.00 0.00 S ATOM 0 H CYS A 22 2.031 -0.038 2.544 1.00 0.00 H new ATOM 0 HA CYS A 22 2.872 1.024 -0.003 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.743 1.569 1.192 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.684 2.335 2.456 1.00 0.00 H new ATOM 338 N GLY A 23 5.068 2.031 0.607 1.00 0.00 N ATOM 339 CA GLY A 23 6.353 2.568 0.966 1.00 0.00 C ATOM 340 C GLY A 23 6.287 4.034 1.274 1.00 0.00 C ATOM 341 O GLY A 23 5.652 4.796 0.555 1.00 0.00 O ATOM 0 H GLY A 23 4.931 1.865 -0.390 1.00 0.00 H new ATOM 0 HA2 GLY A 23 6.739 2.033 1.834 1.00 0.00 H new ATOM 0 HA3 GLY A 23 7.056 2.401 0.150 1.00 0.00 H new ATOM 345 N SER A 24 6.982 4.423 2.302 1.00 0.00 N ATOM 346 CA SER A 24 6.990 5.785 2.781 1.00 0.00 C ATOM 347 C SER A 24 7.719 6.711 1.818 1.00 0.00 C ATOM 348 O SER A 24 7.261 7.818 1.535 1.00 0.00 O ATOM 349 CB SER A 24 7.610 5.822 4.171 1.00 0.00 C ATOM 350 OG SER A 24 8.812 5.049 4.203 1.00 0.00 O ATOM 0 H SER A 24 7.573 3.794 2.846 1.00 0.00 H new ATOM 0 HA SER A 24 5.964 6.147 2.841 1.00 0.00 H new ATOM 0 HB2 SER A 24 7.826 6.853 4.452 1.00 0.00 H new ATOM 0 HB3 SER A 24 6.901 5.434 4.902 1.00 0.00 H new ATOM 0 HG SER A 24 9.200 5.084 5.102 1.00 0.00 H new ATOM 356 N ASN A 25 8.827 6.236 1.284 1.00 0.00 N ATOM 357 CA ASN A 25 9.618 7.011 0.330 1.00 0.00 C ATOM 358 C ASN A 25 9.206 6.651 -1.087 1.00 0.00 C ATOM 359 O ASN A 25 9.870 6.997 -2.066 1.00 0.00 O ATOM 360 CB ASN A 25 11.147 6.807 0.540 1.00 0.00 C ATOM 361 CG ASN A 25 11.658 5.389 0.260 1.00 0.00 C ATOM 362 OD1 ASN A 25 10.944 4.411 0.409 1.00 0.00 O ATOM 363 ND2 ASN A 25 12.915 5.278 -0.113 1.00 0.00 N ATOM 0 H ASN A 25 9.207 5.313 1.492 1.00 0.00 H new ATOM 0 HA ASN A 25 9.418 8.069 0.501 1.00 0.00 H new ATOM 0 HB2 ASN A 25 11.683 7.504 -0.105 1.00 0.00 H new ATOM 0 HB3 ASN A 25 11.395 7.070 1.568 1.00 0.00 H new ATOM 0 HD21 ASN A 25 13.316 4.356 -0.286 1.00 0.00 H new ATOM 0 HD22 ASN A 25 13.488 6.114 -0.230 1.00 0.00 H new ATOM 370 N HIS A 26 8.084 5.979 -1.184 1.00 0.00 N ATOM 371 CA HIS A 26 7.512 5.577 -2.439 1.00 0.00 C ATOM 372 C HIS A 26 6.107 6.124 -2.517 1.00 0.00 C ATOM 373 O HIS A 26 5.696 6.921 -1.663 1.00 0.00 O ATOM 374 CB HIS A 26 7.487 4.043 -2.591 1.00 0.00 C ATOM 375 CG HIS A 26 8.835 3.395 -2.657 1.00 0.00 C ATOM 376 ND1 HIS A 26 9.681 3.489 -3.738 1.00 0.00 N ATOM 377 CD2 HIS A 26 9.482 2.647 -1.746 1.00 0.00 C ATOM 378 CE1 HIS A 26 10.791 2.814 -3.455 1.00 0.00 C ATOM 379 NE2 HIS A 26 10.726 2.279 -2.253 1.00 0.00 N ATOM 0 H HIS A 26 7.535 5.692 -0.374 1.00 0.00 H new ATOM 0 HA HIS A 26 8.126 5.972 -3.248 1.00 0.00 H new ATOM 0 HB2 HIS A 26 6.936 3.618 -1.752 1.00 0.00 H new ATOM 0 HB3 HIS A 26 6.934 3.791 -3.496 1.00 0.00 H new ATOM 0 HD2 HIS A 26 9.098 2.374 -0.774 1.00 0.00 H new ATOM 0 HE1 HIS A 26 11.635 2.717 -4.122 1.00 0.00 H new ATOM 0 HE2 HIS A 26 11.438 1.714 -1.790 1.00 0.00 H new ATOM 387 N ASN A 27 5.392 5.749 -3.531 1.00 0.00 N ATOM 388 CA ASN A 27 4.022 6.184 -3.692 1.00 0.00 C ATOM 389 C ASN A 27 3.196 4.985 -4.128 1.00 0.00 C ATOM 390 O ASN A 27 2.059 5.091 -4.582 1.00 0.00 O ATOM 391 CB ASN A 27 3.976 7.325 -4.726 1.00 0.00 C ATOM 392 CG ASN A 27 2.673 8.093 -4.721 1.00 0.00 C ATOM 393 OD1 ASN A 27 1.740 7.799 -5.481 1.00 0.00 O ATOM 394 ND2 ASN A 27 2.596 9.086 -3.871 1.00 0.00 N ATOM 0 H ASN A 27 5.731 5.136 -4.272 1.00 0.00 H new ATOM 0 HA ASN A 27 3.610 6.569 -2.759 1.00 0.00 H new ATOM 0 HB2 ASN A 27 4.796 8.016 -4.530 1.00 0.00 H new ATOM 0 HB3 ASN A 27 4.140 6.910 -5.720 1.00 0.00 H new ATOM 0 HD21 ASN A 27 1.746 9.648 -3.819 1.00 0.00 H new ATOM 0 HD22 ASN A 27 3.386 9.298 -3.261 1.00 0.00 H new ATOM 401 N TRP A 28 3.771 3.831 -3.917 1.00 0.00 N ATOM 402 CA TRP A 28 3.177 2.583 -4.332 1.00 0.00 C ATOM 403 C TRP A 28 3.380 1.466 -3.309 1.00 0.00 C ATOM 404 O TRP A 28 4.235 1.555 -2.406 1.00 0.00 O ATOM 405 CB TRP A 28 3.674 2.121 -5.731 1.00 0.00 C ATOM 406 CG TRP A 28 5.173 2.067 -5.910 1.00 0.00 C ATOM 407 CD1 TRP A 28 6.112 1.849 -4.953 1.00 0.00 C ATOM 408 CD2 TRP A 28 5.890 2.135 -7.149 1.00 0.00 C ATOM 409 NE1 TRP A 28 7.358 1.849 -5.497 1.00 0.00 N ATOM 410 CE2 TRP A 28 7.254 2.005 -6.842 1.00 0.00 C ATOM 411 CE3 TRP A 28 5.515 2.312 -8.483 1.00 0.00 C ATOM 412 CZ2 TRP A 28 8.240 2.042 -7.804 1.00 0.00 C ATOM 413 CZ3 TRP A 28 6.503 2.346 -9.448 1.00 0.00 C ATOM 414 CH2 TRP A 28 7.853 2.210 -9.104 1.00 0.00 C ATOM 0 H TRP A 28 4.671 3.727 -3.449 1.00 0.00 H new ATOM 0 HA TRP A 28 2.108 2.785 -4.403 1.00 0.00 H new ATOM 0 HB2 TRP A 28 3.267 1.130 -5.931 1.00 0.00 H new ATOM 0 HB3 TRP A 28 3.261 2.793 -6.483 1.00 0.00 H new ATOM 0 HD1 TRP A 28 5.898 1.697 -3.905 1.00 0.00 H new ATOM 0 HE1 TRP A 28 8.230 1.748 -4.978 1.00 0.00 H new ATOM 0 HE3 TRP A 28 4.475 2.420 -8.754 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 9.282 1.942 -7.540 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 6.229 2.480 -10.484 1.00 0.00 H new ATOM 0 HH2 TRP A 28 8.603 2.238 -9.881 1.00 0.00 H new ATOM 425 N CYS A 29 2.587 0.451 -3.466 1.00 0.00 N ATOM 426 CA CYS A 29 2.628 -0.746 -2.669 1.00 0.00 C ATOM 427 C CYS A 29 3.799 -1.648 -3.095 1.00 0.00 C ATOM 428 O CYS A 29 3.846 -2.122 -4.246 1.00 0.00 O ATOM 429 CB CYS A 29 1.303 -1.484 -2.854 1.00 0.00 C ATOM 430 SG CYS A 29 -0.168 -0.617 -2.201 1.00 0.00 S ATOM 0 H CYS A 29 1.861 0.429 -4.182 1.00 0.00 H new ATOM 0 HA CYS A 29 2.776 -0.485 -1.621 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.154 -1.669 -3.918 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.377 -2.457 -2.369 1.00 0.00 H new ATOM 435 N LYS A 30 4.732 -1.869 -2.184 1.00 0.00 N ATOM 436 CA LYS A 30 5.890 -2.728 -2.413 1.00 0.00 C ATOM 437 C LYS A 30 5.861 -3.860 -1.402 1.00 0.00 C ATOM 438 O LYS A 30 5.087 -3.810 -0.445 1.00 0.00 O ATOM 439 CB LYS A 30 7.210 -1.934 -2.297 1.00 0.00 C ATOM 440 CG LYS A 30 7.395 -0.861 -3.370 1.00 0.00 C ATOM 441 CD LYS A 30 7.572 -1.446 -4.774 1.00 0.00 C ATOM 442 CE LYS A 30 8.931 -2.102 -4.943 1.00 0.00 C ATOM 443 NZ LYS A 30 9.103 -2.689 -6.279 1.00 0.00 N ATOM 0 H LYS A 30 4.710 -1.454 -1.253 1.00 0.00 H new ATOM 0 HA LYS A 30 5.842 -3.130 -3.425 1.00 0.00 H new ATOM 0 HB2 LYS A 30 7.251 -1.461 -1.316 1.00 0.00 H new ATOM 0 HB3 LYS A 30 8.046 -2.632 -2.349 1.00 0.00 H new ATOM 0 HG2 LYS A 30 6.531 -0.197 -3.365 1.00 0.00 H new ATOM 0 HG3 LYS A 30 8.266 -0.253 -3.123 1.00 0.00 H new ATOM 0 HD2 LYS A 30 6.788 -2.179 -4.964 1.00 0.00 H new ATOM 0 HD3 LYS A 30 7.455 -0.655 -5.515 1.00 0.00 H new ATOM 0 HE2 LYS A 30 9.713 -1.363 -4.770 1.00 0.00 H new ATOM 0 HE3 LYS A 30 9.054 -2.879 -4.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 10.024 -3.169 -6.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 8.343 -3.377 -6.456 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 9.063 -1.937 -6.996 1.00 0.00 H new ATOM 457 N LEU A 31 6.678 -4.865 -1.604 1.00 0.00 N ATOM 458 CA LEU A 31 6.686 -6.032 -0.728 1.00 0.00 C ATOM 459 C LEU A 31 7.223 -5.671 0.635 1.00 0.00 C ATOM 460 O LEU A 31 8.299 -5.073 0.750 1.00 0.00 O ATOM 461 CB LEU A 31 7.495 -7.166 -1.346 1.00 0.00 C ATOM 462 CG LEU A 31 6.955 -7.727 -2.660 1.00 0.00 C ATOM 463 CD1 LEU A 31 7.931 -8.711 -3.257 1.00 0.00 C ATOM 464 CD2 LEU A 31 5.618 -8.405 -2.431 1.00 0.00 C ATOM 0 H LEU A 31 7.352 -4.907 -2.368 1.00 0.00 H new ATOM 0 HA LEU A 31 5.659 -6.376 -0.609 1.00 0.00 H new ATOM 0 HB2 LEU A 31 8.512 -6.812 -1.514 1.00 0.00 H new ATOM 0 HB3 LEU A 31 7.556 -7.980 -0.623 1.00 0.00 H new ATOM 0 HG LEU A 31 6.821 -6.899 -3.356 1.00 0.00 H new ATOM 0 HD11 LEU A 31 7.529 -9.100 -4.193 1.00 0.00 H new ATOM 0 HD12 LEU A 31 8.880 -8.211 -3.450 1.00 0.00 H new ATOM 0 HD13 LEU A 31 8.090 -9.534 -2.560 1.00 0.00 H new ATOM 0 HD21 LEU A 31 5.244 -8.800 -3.375 1.00 0.00 H new ATOM 0 HD22 LEU A 31 5.741 -9.221 -1.719 1.00 0.00 H new ATOM 0 HD23 LEU A 31 4.906 -7.681 -2.034 1.00 0.00 H new ATOM 476 N HIS A 32 6.470 -6.020 1.656 1.00 0.00 N ATOM 477 CA HIS A 32 6.812 -5.690 3.017 1.00 0.00 C ATOM 478 C HIS A 32 8.028 -6.484 3.480 1.00 0.00 C ATOM 479 O HIS A 32 8.041 -7.722 3.433 1.00 0.00 O ATOM 480 CB HIS A 32 5.603 -5.933 3.946 1.00 0.00 C ATOM 481 CG HIS A 32 5.848 -5.597 5.388 1.00 0.00 C ATOM 482 ND1 HIS A 32 5.615 -6.461 6.431 1.00 0.00 N ATOM 483 CD2 HIS A 32 6.301 -4.455 5.947 1.00 0.00 C ATOM 484 CE1 HIS A 32 5.928 -5.835 7.564 1.00 0.00 C ATOM 485 NE2 HIS A 32 6.352 -4.607 7.325 1.00 0.00 N ATOM 0 H HIS A 32 5.600 -6.543 1.562 1.00 0.00 H new ATOM 0 HA HIS A 32 7.071 -4.632 3.062 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.760 -5.342 3.587 1.00 0.00 H new ATOM 0 HB3 HIS A 32 5.311 -6.981 3.875 1.00 0.00 H new ATOM 0 HD2 HIS A 32 6.580 -3.563 5.406 1.00 0.00 H new ATOM 0 HE1 HIS A 32 5.846 -6.273 8.548 1.00 0.00 H new ATOM 0 HE2 HIS A 32 6.654 -3.915 8.011 1.00 0.00 H new ATOM 493 N LEU A 33 9.030 -5.780 3.903 1.00 0.00 N ATOM 494 CA LEU A 33 10.231 -6.376 4.397 1.00 0.00 C ATOM 495 C LEU A 33 10.779 -5.479 5.485 1.00 0.00 C ATOM 496 O LEU A 33 10.453 -5.690 6.657 1.00 0.00 O ATOM 497 CB LEU A 33 11.255 -6.565 3.262 1.00 0.00 C ATOM 498 CG LEU A 33 12.573 -7.256 3.638 1.00 0.00 C ATOM 499 CD1 LEU A 33 12.326 -8.677 4.126 1.00 0.00 C ATOM 500 CD2 LEU A 33 13.528 -7.254 2.456 1.00 0.00 C ATOM 501 OXT LEU A 33 11.473 -4.508 5.172 1.00 0.00 O ATOM 0 H LEU A 33 9.037 -4.760 3.915 1.00 0.00 H new ATOM 0 HA LEU A 33 10.023 -7.366 4.803 1.00 0.00 H new ATOM 0 HB2 LEU A 33 10.782 -7.142 2.468 1.00 0.00 H new ATOM 0 HB3 LEU A 33 11.490 -5.585 2.847 1.00 0.00 H new ATOM 0 HG LEU A 33 13.029 -6.696 4.454 1.00 0.00 H new ATOM 0 HD11 LEU A 33 13.277 -9.143 4.385 1.00 0.00 H new ATOM 0 HD12 LEU A 33 11.682 -8.653 5.005 1.00 0.00 H new ATOM 0 HD13 LEU A 33 11.843 -9.254 3.337 1.00 0.00 H new ATOM 0 HD21 LEU A 33 14.458 -7.747 2.739 1.00 0.00 H new ATOM 0 HD22 LEU A 33 13.074 -7.787 1.620 1.00 0.00 H new ATOM 0 HD23 LEU A 33 13.738 -6.226 2.160 1.00 0.00 H new TER 513 LEU A 33