USER MOD reduce.3.24.130724 H: found=0, std=0, add=251, rem=0, adj=8 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 26 HIS : no HD1:sc= -0.593 X(o=-0.42,f=-0.16) USER MOD Set 1.2: A 30 LYS NZ :NH3+ -132:sc= 0.173 (180deg=0) USER MOD Single : A 1 ASP N :NH3+ -140:sc= 0.345 (180deg=0.0291) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -163:sc= -0.0635 (180deg=-0.427) USER MOD Single : A 10 ASN : amide:sc=-9.15e-05 K(o=-9.1e-05,f=-0.67) USER MOD Single : A 13 ASN : amide:sc= -0.137 X(o=-0.14,f=-0.43) 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+ -149:sc= -0.0856 (180deg=-0.746) USER MOD Single : A 24 SER OG : rot 180:sc= 0.0597 USER MOD Single : A 25 ASN :FLIP amide:sc=-0.00136 F(o=-0.76,f=-0.0014) USER MOD Single : A 27 ASN : amide:sc= -2.72! C(o=-2.7!,f=-4.2!) USER MOD Single : A 32 HIS :FLIP no HD1:sc= 0 F(o=-0.55,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -11.202 -4.414 -0.943 1.00 0.00 N ATOM 2 CA ASP A 1 -10.204 -4.724 -1.964 1.00 0.00 C ATOM 3 C ASP A 1 -8.896 -4.051 -1.617 1.00 0.00 C ATOM 4 O ASP A 1 -8.857 -2.859 -1.304 1.00 0.00 O ATOM 5 CB ASP A 1 -10.687 -4.292 -3.364 1.00 0.00 C ATOM 6 CG ASP A 1 -10.982 -2.817 -3.478 1.00 0.00 C ATOM 7 OD1 ASP A 1 -11.946 -2.338 -2.844 1.00 0.00 O ATOM 8 OD2 ASP A 1 -10.278 -2.115 -4.234 1.00 0.00 O ATOM 0 H1 ASP A 1 -11.770 -5.262 -0.744 1.00 0.00 H new ATOM 0 H2 ASP A 1 -10.724 -4.106 -0.072 1.00 0.00 H new ATOM 0 H3 ASP A 1 -11.823 -3.653 -1.284 1.00 0.00 H new ATOM 0 HA ASP A 1 -10.053 -5.803 -1.988 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -9.927 -4.559 -4.099 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -11.586 -4.854 -3.617 1.00 0.00 H new ATOM 15 N CYS A 2 -7.834 -4.808 -1.643 1.00 0.00 N ATOM 16 CA CYS A 2 -6.534 -4.295 -1.282 1.00 0.00 C ATOM 17 C CYS A 2 -5.801 -3.737 -2.495 1.00 0.00 C ATOM 18 O CYS A 2 -6.201 -3.976 -3.651 1.00 0.00 O ATOM 19 CB CYS A 2 -5.703 -5.388 -0.597 1.00 0.00 C ATOM 20 SG CYS A 2 -5.486 -6.927 -1.577 1.00 0.00 S ATOM 0 H CYS A 2 -7.841 -5.792 -1.913 1.00 0.00 H new ATOM 0 HA CYS A 2 -6.677 -3.474 -0.580 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -4.719 -4.982 -0.363 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.176 -5.643 0.351 1.00 0.00 H new ATOM 25 N LEU A 3 -4.791 -2.948 -2.241 1.00 0.00 N ATOM 26 CA LEU A 3 -3.937 -2.441 -3.282 1.00 0.00 C ATOM 27 C LEU A 3 -2.854 -3.462 -3.531 1.00 0.00 C ATOM 28 O LEU A 3 -2.249 -3.979 -2.578 1.00 0.00 O ATOM 29 CB LEU A 3 -3.303 -1.123 -2.868 1.00 0.00 C ATOM 30 CG LEU A 3 -4.245 0.006 -2.502 1.00 0.00 C ATOM 31 CD1 LEU A 3 -3.454 1.180 -1.974 1.00 0.00 C ATOM 32 CD2 LEU A 3 -5.049 0.431 -3.705 1.00 0.00 C ATOM 0 H LEU A 3 -4.537 -2.638 -1.303 1.00 0.00 H new ATOM 0 HA LEU A 3 -4.524 -2.265 -4.183 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -2.653 -1.313 -2.014 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -2.666 -0.782 -3.684 1.00 0.00 H new ATOM 0 HG LEU A 3 -4.930 -0.345 -1.730 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -4.135 1.990 -1.712 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -2.896 0.874 -1.089 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -2.759 1.524 -2.740 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -5.721 1.243 -3.425 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -4.375 0.772 -4.491 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -5.633 -0.414 -4.069 1.00 0.00 H new ATOM 44 N LYS A 4 -2.617 -3.753 -4.772 1.00 0.00 N ATOM 45 CA LYS A 4 -1.653 -4.766 -5.145 1.00 0.00 C ATOM 46 C LYS A 4 -0.271 -4.165 -5.344 1.00 0.00 C ATOM 47 O LYS A 4 -0.075 -2.961 -5.155 1.00 0.00 O ATOM 48 CB LYS A 4 -2.105 -5.526 -6.387 1.00 0.00 C ATOM 49 CG LYS A 4 -3.409 -6.289 -6.201 1.00 0.00 C ATOM 50 CD LYS A 4 -3.761 -7.125 -7.426 1.00 0.00 C ATOM 51 CE LYS A 4 -2.703 -8.189 -7.702 1.00 0.00 C ATOM 52 NZ LYS A 4 -3.070 -9.066 -8.824 1.00 0.00 N ATOM 0 H LYS A 4 -3.080 -3.302 -5.561 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.589 -5.479 -4.323 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -2.222 -4.821 -7.210 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -1.323 -6.228 -6.677 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -3.328 -6.939 -5.330 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -4.216 -5.584 -5.999 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -4.729 -7.604 -7.275 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -3.859 -6.475 -8.295 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -1.752 -7.704 -7.920 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -2.556 -8.792 -6.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -2.321 -9.772 -8.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -3.964 -9.551 -8.607 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -3.185 -8.496 -9.687 1.00 0.00 H new ATOM 66 N PHE A 5 0.687 -5.002 -5.701 1.00 0.00 N ATOM 67 CA PHE A 5 2.061 -4.572 -5.861 1.00 0.00 C ATOM 68 C PHE A 5 2.169 -3.541 -6.967 1.00 0.00 C ATOM 69 O PHE A 5 1.700 -3.753 -8.096 1.00 0.00 O ATOM 70 CB PHE A 5 2.982 -5.772 -6.134 1.00 0.00 C ATOM 71 CG PHE A 5 4.456 -5.437 -6.181 1.00 0.00 C ATOM 72 CD1 PHE A 5 5.190 -5.333 -5.012 1.00 0.00 C ATOM 73 CD2 PHE A 5 5.103 -5.236 -7.392 1.00 0.00 C ATOM 74 CE1 PHE A 5 6.536 -5.037 -5.044 1.00 0.00 C ATOM 75 CE2 PHE A 5 6.452 -4.940 -7.427 1.00 0.00 C ATOM 76 CZ PHE A 5 7.167 -4.841 -6.251 1.00 0.00 C ATOM 0 H PHE A 5 0.534 -5.993 -5.887 1.00 0.00 H new ATOM 0 HA PHE A 5 2.386 -4.108 -4.930 1.00 0.00 H new ATOM 0 HB2 PHE A 5 2.818 -6.522 -5.361 1.00 0.00 H new ATOM 0 HB3 PHE A 5 2.695 -6.225 -7.083 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.701 -5.486 -4.061 1.00 0.00 H new ATOM 0 HD2 PHE A 5 4.547 -5.312 -8.315 1.00 0.00 H new ATOM 0 HE1 PHE A 5 7.095 -4.959 -4.123 1.00 0.00 H new ATOM 0 HE2 PHE A 5 6.947 -4.786 -8.375 1.00 0.00 H new ATOM 0 HZ PHE A 5 8.222 -4.610 -6.278 1.00 0.00 H new ATOM 86 N GLY A 6 2.731 -2.419 -6.630 1.00 0.00 N ATOM 87 CA GLY A 6 2.912 -1.369 -7.574 1.00 0.00 C ATOM 88 C GLY A 6 1.699 -0.478 -7.697 1.00 0.00 C ATOM 89 O GLY A 6 1.656 0.386 -8.573 1.00 0.00 O ATOM 0 H GLY A 6 3.075 -2.210 -5.693 1.00 0.00 H new ATOM 0 HA2 GLY A 6 3.772 -0.767 -7.280 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.142 -1.799 -8.549 1.00 0.00 H new ATOM 93 N TRP A 7 0.710 -0.673 -6.846 1.00 0.00 N ATOM 94 CA TRP A 7 -0.476 0.159 -6.901 1.00 0.00 C ATOM 95 C TRP A 7 -0.253 1.426 -6.138 1.00 0.00 C ATOM 96 O TRP A 7 0.410 1.421 -5.100 1.00 0.00 O ATOM 97 CB TRP A 7 -1.721 -0.564 -6.385 1.00 0.00 C ATOM 98 CG TRP A 7 -2.289 -1.588 -7.330 1.00 0.00 C ATOM 99 CD1 TRP A 7 -1.611 -2.362 -8.224 1.00 0.00 C ATOM 100 CD2 TRP A 7 -3.665 -1.962 -7.444 1.00 0.00 C ATOM 101 NE1 TRP A 7 -2.484 -3.180 -8.892 1.00 0.00 N ATOM 102 CE2 TRP A 7 -3.749 -2.955 -8.431 1.00 0.00 C ATOM 103 CE3 TRP A 7 -4.834 -1.548 -6.808 1.00 0.00 C ATOM 104 CZ2 TRP A 7 -4.952 -3.541 -8.795 1.00 0.00 C ATOM 105 CZ3 TRP A 7 -6.028 -2.130 -7.169 1.00 0.00 C ATOM 106 CH2 TRP A 7 -6.081 -3.117 -8.154 1.00 0.00 C ATOM 0 H TRP A 7 0.703 -1.389 -6.119 1.00 0.00 H new ATOM 0 HA TRP A 7 -0.657 0.395 -7.950 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -1.476 -1.055 -5.443 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -2.491 0.176 -6.167 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -0.543 -2.335 -8.382 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -2.229 -3.850 -9.618 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -4.804 -0.784 -6.045 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -4.995 -4.305 -9.557 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -6.940 -1.817 -6.681 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -7.034 -3.554 -8.415 1.00 0.00 H new ATOM 117 N LYS A 8 -0.775 2.498 -6.674 1.00 0.00 N ATOM 118 CA LYS A 8 -0.681 3.816 -6.089 1.00 0.00 C ATOM 119 C LYS A 8 -1.350 3.828 -4.727 1.00 0.00 C ATOM 120 O LYS A 8 -2.486 3.366 -4.573 1.00 0.00 O ATOM 121 CB LYS A 8 -1.360 4.818 -7.022 1.00 0.00 C ATOM 122 CG LYS A 8 -1.511 6.231 -6.490 1.00 0.00 C ATOM 123 CD LYS A 8 -0.187 6.938 -6.339 1.00 0.00 C ATOM 124 CE LYS A 8 -0.389 8.334 -5.785 1.00 0.00 C ATOM 125 NZ LYS A 8 -1.287 9.144 -6.630 1.00 0.00 N ATOM 0 H LYS A 8 -1.292 2.481 -7.553 1.00 0.00 H new ATOM 0 HA LYS A 8 0.366 4.090 -5.959 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.792 4.860 -7.951 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.351 4.438 -7.271 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.149 6.803 -7.164 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.014 6.200 -5.524 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.462 6.368 -5.675 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.314 6.993 -7.305 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.802 8.267 -4.778 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.576 8.833 -5.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.175 10.150 -6.391 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.047 8.997 -7.631 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.273 8.856 -6.464 1.00 0.00 H new ATOM 139 N CYS A 9 -0.662 4.350 -3.768 1.00 0.00 N ATOM 140 CA CYS A 9 -1.167 4.394 -2.428 1.00 0.00 C ATOM 141 C CYS A 9 -0.810 5.713 -1.778 1.00 0.00 C ATOM 142 O CYS A 9 0.054 6.463 -2.280 1.00 0.00 O ATOM 143 CB CYS A 9 -0.561 3.249 -1.620 1.00 0.00 C ATOM 144 SG CYS A 9 1.253 3.310 -1.536 1.00 0.00 S ATOM 0 H CYS A 9 0.265 4.759 -3.886 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.252 4.294 -2.454 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.966 3.274 -0.608 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.866 2.300 -2.062 1.00 0.00 H new ATOM 149 N ASN A 10 -1.497 6.022 -0.708 1.00 0.00 N ATOM 150 CA ASN A 10 -1.191 7.169 0.105 1.00 0.00 C ATOM 151 C ASN A 10 -0.407 6.662 1.292 1.00 0.00 C ATOM 152 O ASN A 10 -0.964 5.952 2.122 1.00 0.00 O ATOM 153 CB ASN A 10 -2.478 7.892 0.550 1.00 0.00 C ATOM 154 CG ASN A 10 -3.230 8.537 -0.611 1.00 0.00 C ATOM 155 OD1 ASN A 10 -2.634 8.989 -1.588 1.00 0.00 O ATOM 156 ND2 ASN A 10 -4.528 8.594 -0.519 1.00 0.00 N ATOM 0 H ASN A 10 -2.293 5.478 -0.374 1.00 0.00 H new ATOM 0 HA ASN A 10 -0.609 7.900 -0.456 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -3.134 7.180 1.050 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -2.223 8.659 1.282 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -5.074 9.021 -1.267 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -4.998 8.212 0.301 1.00 0.00 H new ATOM 163 N PRO A 11 0.908 6.999 1.378 1.00 0.00 N ATOM 164 CA PRO A 11 1.845 6.431 2.372 1.00 0.00 C ATOM 165 C PRO A 11 1.370 6.455 3.830 1.00 0.00 C ATOM 166 O PRO A 11 1.788 5.609 4.626 1.00 0.00 O ATOM 167 CB PRO A 11 3.140 7.239 2.201 1.00 0.00 C ATOM 168 CG PRO A 11 2.798 8.373 1.292 1.00 0.00 C ATOM 169 CD PRO A 11 1.598 7.953 0.494 1.00 0.00 C ATOM 0 HA PRO A 11 1.960 5.364 2.179 1.00 0.00 H new ATOM 0 HB2 PRO A 11 3.502 7.604 3.162 1.00 0.00 H new ATOM 0 HB3 PRO A 11 3.932 6.622 1.775 1.00 0.00 H new ATOM 0 HG2 PRO A 11 2.583 9.275 1.865 1.00 0.00 H new ATOM 0 HG3 PRO A 11 3.636 8.606 0.634 1.00 0.00 H new ATOM 0 HD2 PRO A 11 0.962 8.804 0.249 1.00 0.00 H new ATOM 0 HD3 PRO A 11 1.887 7.489 -0.449 1.00 0.00 H new ATOM 177 N ARG A 12 0.504 7.388 4.175 1.00 0.00 N ATOM 178 CA ARG A 12 -0.015 7.477 5.536 1.00 0.00 C ATOM 179 C ARG A 12 -1.003 6.369 5.842 1.00 0.00 C ATOM 180 O ARG A 12 -1.054 5.861 6.958 1.00 0.00 O ATOM 181 CB ARG A 12 -0.698 8.799 5.772 1.00 0.00 C ATOM 182 CG ARG A 12 0.215 9.990 5.717 1.00 0.00 C ATOM 183 CD ARG A 12 -0.549 11.246 6.007 1.00 0.00 C ATOM 184 NE ARG A 12 -1.655 11.467 5.065 1.00 0.00 N ATOM 185 CZ ARG A 12 -2.498 12.501 5.125 1.00 0.00 C ATOM 186 NH1 ARG A 12 -2.347 13.428 6.064 1.00 0.00 N ATOM 187 NH2 ARG A 12 -3.490 12.601 4.257 1.00 0.00 N ATOM 0 H ARG A 12 0.142 8.096 3.537 1.00 0.00 H new ATOM 0 HA ARG A 12 0.847 7.379 6.196 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -1.484 8.925 5.028 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.183 8.774 6.748 1.00 0.00 H new ATOM 0 HG2 ARG A 12 1.022 9.872 6.441 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.677 10.057 4.732 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -0.945 11.200 7.021 1.00 0.00 H new ATOM 0 HD3 ARG A 12 0.131 12.097 5.969 1.00 0.00 H new ATOM 0 HE ARG A 12 -1.787 10.787 4.317 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -1.587 13.350 6.740 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -2.991 14.218 6.109 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -3.613 11.887 3.539 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -4.132 13.392 4.305 1.00 0.00 H new ATOM 201 N ASN A 13 -1.758 5.979 4.857 1.00 0.00 N ATOM 202 CA ASN A 13 -2.816 5.012 5.054 1.00 0.00 C ATOM 203 C ASN A 13 -2.610 3.826 4.141 1.00 0.00 C ATOM 204 O ASN A 13 -2.913 3.881 2.936 1.00 0.00 O ATOM 205 CB ASN A 13 -4.183 5.665 4.805 1.00 0.00 C ATOM 206 CG ASN A 13 -5.364 4.748 5.088 1.00 0.00 C ATOM 207 OD1 ASN A 13 -5.300 3.858 5.939 1.00 0.00 O ATOM 208 ND2 ASN A 13 -6.455 4.977 4.411 1.00 0.00 N ATOM 0 H ASN A 13 -1.665 6.315 3.898 1.00 0.00 H new ATOM 0 HA ASN A 13 -2.790 4.659 6.085 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -4.269 6.555 5.429 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -4.233 5.996 3.768 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -7.287 4.412 4.579 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -6.476 5.721 3.714 1.00 0.00 H new ATOM 215 N ASP A 14 -2.064 2.774 4.697 1.00 0.00 N ATOM 216 CA ASP A 14 -1.764 1.573 3.942 1.00 0.00 C ATOM 217 C ASP A 14 -3.027 0.807 3.645 1.00 0.00 C ATOM 218 O ASP A 14 -3.814 0.501 4.558 1.00 0.00 O ATOM 219 CB ASP A 14 -0.805 0.665 4.701 1.00 0.00 C ATOM 220 CG ASP A 14 -0.396 -0.541 3.887 1.00 0.00 C ATOM 221 OD1 ASP A 14 -1.140 -1.546 3.842 1.00 0.00 O ATOM 222 OD2 ASP A 14 0.657 -0.499 3.288 1.00 0.00 O ATOM 0 H ASP A 14 -1.813 2.721 5.684 1.00 0.00 H new ATOM 0 HA ASP A 14 -1.293 1.886 3.010 1.00 0.00 H new ATOM 0 HB2 ASP A 14 0.084 1.231 4.981 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -1.276 0.334 5.626 1.00 0.00 H new ATOM 227 N LYS A 15 -3.227 0.500 2.387 1.00 0.00 N ATOM 228 CA LYS A 15 -4.382 -0.259 1.950 1.00 0.00 C ATOM 229 C LYS A 15 -3.902 -1.424 1.099 1.00 0.00 C ATOM 230 O LYS A 15 -4.674 -2.041 0.363 1.00 0.00 O ATOM 231 CB LYS A 15 -5.327 0.633 1.111 1.00 0.00 C ATOM 232 CG LYS A 15 -5.829 1.903 1.809 1.00 0.00 C ATOM 233 CD LYS A 15 -6.582 1.598 3.094 1.00 0.00 C ATOM 234 CE LYS A 15 -7.861 0.810 2.854 1.00 0.00 C ATOM 235 NZ LYS A 15 -8.497 0.415 4.127 1.00 0.00 N ATOM 0 H LYS A 15 -2.595 0.768 1.633 1.00 0.00 H new ATOM 0 HA LYS A 15 -4.928 -0.622 2.821 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -4.808 0.923 0.197 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -6.190 0.038 0.813 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -4.981 2.551 2.033 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -6.481 2.454 1.131 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -5.934 1.034 3.765 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -6.826 2.533 3.598 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -8.557 1.412 2.269 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -7.637 -0.080 2.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -9.366 -0.121 3.929 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -7.841 -0.179 4.673 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -8.732 1.266 4.676 1.00 0.00 H new ATOM 249 N CYS A 16 -2.645 -1.757 1.234 1.00 0.00 N ATOM 250 CA CYS A 16 -2.041 -2.761 0.383 1.00 0.00 C ATOM 251 C CYS A 16 -2.344 -4.166 0.918 1.00 0.00 C ATOM 252 O CYS A 16 -2.666 -4.328 2.101 1.00 0.00 O ATOM 253 CB CYS A 16 -0.537 -2.512 0.266 1.00 0.00 C ATOM 254 SG CYS A 16 -0.109 -0.773 -0.141 1.00 0.00 S ATOM 0 H CYS A 16 -2.015 -1.350 1.925 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.470 -2.691 -0.617 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.058 -2.785 1.206 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.127 -3.168 -0.502 1.00 0.00 H new ATOM 259 N CYS A 17 -2.286 -5.157 0.041 1.00 0.00 N ATOM 260 CA CYS A 17 -2.600 -6.556 0.373 1.00 0.00 C ATOM 261 C CYS A 17 -1.713 -7.127 1.506 1.00 0.00 C ATOM 262 O CYS A 17 -0.721 -6.524 1.904 1.00 0.00 O ATOM 263 CB CYS A 17 -2.509 -7.420 -0.888 1.00 0.00 C ATOM 264 SG CYS A 17 -3.569 -6.842 -2.277 1.00 0.00 S ATOM 0 H CYS A 17 -2.018 -5.021 -0.934 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.620 -6.577 0.756 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.472 -7.445 -1.223 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.787 -8.443 -0.635 1.00 0.00 H new ATOM 269 N SER A 18 -2.096 -8.268 2.025 1.00 0.00 N ATOM 270 CA SER A 18 -1.384 -8.917 3.104 1.00 0.00 C ATOM 271 C SER A 18 -0.002 -9.394 2.640 1.00 0.00 C ATOM 272 O SER A 18 0.113 -10.216 1.717 1.00 0.00 O ATOM 273 CB SER A 18 -2.224 -10.078 3.611 1.00 0.00 C ATOM 274 OG SER A 18 -3.532 -9.619 3.940 1.00 0.00 O ATOM 0 H SER A 18 -2.920 -8.779 1.708 1.00 0.00 H new ATOM 0 HA SER A 18 -1.221 -8.207 3.915 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.282 -10.856 2.850 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.754 -10.524 4.488 1.00 0.00 H new ATOM 0 HG SER A 18 -4.070 -10.371 4.265 1.00 0.00 H new ATOM 280 N GLY A 19 1.030 -8.863 3.259 1.00 0.00 N ATOM 281 CA GLY A 19 2.385 -9.174 2.875 1.00 0.00 C ATOM 282 C GLY A 19 2.919 -8.118 1.937 1.00 0.00 C ATOM 283 O GLY A 19 4.019 -8.242 1.375 1.00 0.00 O ATOM 0 H GLY A 19 0.952 -8.208 4.037 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.016 -9.236 3.761 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.418 -10.150 2.391 1.00 0.00 H new ATOM 287 N LEU A 20 2.168 -7.059 1.811 1.00 0.00 N ATOM 288 CA LEU A 20 2.482 -5.988 0.931 1.00 0.00 C ATOM 289 C LEU A 20 2.310 -4.697 1.732 1.00 0.00 C ATOM 290 O LEU A 20 1.496 -4.657 2.660 1.00 0.00 O ATOM 291 CB LEU A 20 1.470 -6.034 -0.194 1.00 0.00 C ATOM 292 CG LEU A 20 1.908 -5.547 -1.538 1.00 0.00 C ATOM 293 CD1 LEU A 20 2.934 -6.504 -2.105 1.00 0.00 C ATOM 294 CD2 LEU A 20 0.727 -5.456 -2.443 1.00 0.00 C ATOM 0 H LEU A 20 1.303 -6.922 2.333 1.00 0.00 H new ATOM 0 HA LEU A 20 3.493 -6.049 0.528 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.135 -7.066 -0.303 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.603 -5.448 0.110 1.00 0.00 H new ATOM 0 HG LEU A 20 2.357 -4.558 -1.447 1.00 0.00 H new ATOM 0 HD11 LEU A 20 3.256 -6.153 -3.085 1.00 0.00 H new ATOM 0 HD12 LEU A 20 3.794 -6.554 -1.437 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.492 -7.496 -2.202 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.046 -5.101 -3.423 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.270 -6.440 -2.545 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.000 -4.760 -2.024 1.00 0.00 H new ATOM 306 N LYS A 21 3.058 -3.669 1.422 1.00 0.00 N ATOM 307 CA LYS A 21 2.940 -2.442 2.165 1.00 0.00 C ATOM 308 C LYS A 21 3.269 -1.229 1.305 1.00 0.00 C ATOM 309 O LYS A 21 4.163 -1.271 0.466 1.00 0.00 O ATOM 310 CB LYS A 21 3.857 -2.439 3.382 1.00 0.00 C ATOM 311 CG LYS A 21 3.472 -1.365 4.368 1.00 0.00 C ATOM 312 CD LYS A 21 4.467 -1.171 5.473 1.00 0.00 C ATOM 313 CE LYS A 21 3.941 -0.129 6.439 1.00 0.00 C ATOM 314 NZ LYS A 21 3.522 1.116 5.727 1.00 0.00 N ATOM 0 H LYS A 21 3.747 -3.656 0.670 1.00 0.00 H new ATOM 0 HA LYS A 21 1.902 -2.380 2.491 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.817 -3.413 3.870 1.00 0.00 H new ATOM 0 HB3 LYS A 21 4.887 -2.286 3.061 1.00 0.00 H new ATOM 0 HG2 LYS A 21 3.348 -0.423 3.834 1.00 0.00 H new ATOM 0 HG3 LYS A 21 2.504 -1.615 4.803 1.00 0.00 H new ATOM 0 HD2 LYS A 21 4.639 -2.113 5.994 1.00 0.00 H new ATOM 0 HD3 LYS A 21 5.426 -0.854 5.064 1.00 0.00 H new ATOM 0 HE2 LYS A 21 3.094 -0.537 6.990 1.00 0.00 H new ATOM 0 HE3 LYS A 21 4.712 0.111 7.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 3.670 1.937 6.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 4.089 1.229 4.862 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 2.515 1.050 5.475 1.00 0.00 H new ATOM 328 N CYS A 22 2.544 -0.180 1.532 1.00 0.00 N ATOM 329 CA CYS A 22 2.744 1.093 0.896 1.00 0.00 C ATOM 330 C CYS A 22 4.002 1.718 1.458 1.00 0.00 C ATOM 331 O CYS A 22 4.127 1.895 2.698 1.00 0.00 O ATOM 332 CB CYS A 22 1.538 1.999 1.168 1.00 0.00 C ATOM 333 SG CYS A 22 1.645 3.652 0.414 1.00 0.00 S ATOM 0 H CYS A 22 1.765 -0.182 2.190 1.00 0.00 H new ATOM 0 HA CYS A 22 2.847 0.964 -0.182 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.639 1.504 0.801 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.422 2.113 2.246 1.00 0.00 H new ATOM 338 N GLY A 23 4.930 2.032 0.583 1.00 0.00 N ATOM 339 CA GLY A 23 6.189 2.568 1.004 1.00 0.00 C ATOM 340 C GLY A 23 6.095 3.994 1.475 1.00 0.00 C ATOM 341 O GLY A 23 5.295 4.772 0.973 1.00 0.00 O ATOM 0 H GLY A 23 4.829 1.922 -0.426 1.00 0.00 H new ATOM 0 HA2 GLY A 23 6.589 1.951 1.809 1.00 0.00 H new ATOM 0 HA3 GLY A 23 6.897 2.511 0.177 1.00 0.00 H new ATOM 345 N SER A 24 6.917 4.322 2.427 1.00 0.00 N ATOM 346 CA SER A 24 6.967 5.637 3.012 1.00 0.00 C ATOM 347 C SER A 24 7.679 6.624 2.082 1.00 0.00 C ATOM 348 O SER A 24 7.274 7.780 1.940 1.00 0.00 O ATOM 349 CB SER A 24 7.691 5.515 4.340 1.00 0.00 C ATOM 350 OG SER A 24 8.858 4.713 4.181 1.00 0.00 O ATOM 0 H SER A 24 7.589 3.670 2.831 1.00 0.00 H new ATOM 0 HA SER A 24 5.960 6.025 3.165 1.00 0.00 H new ATOM 0 HB2 SER A 24 7.965 6.504 4.707 1.00 0.00 H new ATOM 0 HB3 SER A 24 7.031 5.070 5.085 1.00 0.00 H new ATOM 0 HG SER A 24 9.323 4.638 5.040 1.00 0.00 H new ATOM 356 N ASN A 25 8.728 6.144 1.447 1.00 0.00 N ATOM 357 CA ASN A 25 9.523 6.933 0.516 1.00 0.00 C ATOM 358 C ASN A 25 9.149 6.579 -0.897 1.00 0.00 C ATOM 359 O ASN A 25 9.741 7.070 -1.867 1.00 0.00 O ATOM 360 CB ASN A 25 11.030 6.707 0.729 1.00 0.00 C ATOM 361 CG ASN A 25 11.555 7.188 2.081 1.00 0.00 C ATOM 362 OD1 ASN A 25 10.992 8.253 2.617 1.00 0.00 O flip ATOM 363 ND2 ASN A 25 12.500 6.603 2.632 1.00 0.00 N flip ATOM 0 H ASN A 25 9.060 5.186 1.561 1.00 0.00 H new ATOM 0 HA ASN A 25 9.312 7.986 0.701 1.00 0.00 H new ATOM 0 HB2 ASN A 25 11.243 5.643 0.628 1.00 0.00 H new ATOM 0 HB3 ASN A 25 11.577 7.219 -0.063 1.00 0.00 H new ATOM 0 HD21 ASN A 25 12.916 5.781 2.194 1.00 0.00 H new ATOM 0 HD22 ASN A 25 12.861 6.944 3.523 1.00 0.00 H new ATOM 370 N HIS A 26 8.160 5.739 -1.011 1.00 0.00 N ATOM 371 CA HIS A 26 7.641 5.311 -2.280 1.00 0.00 C ATOM 372 C HIS A 26 6.239 5.852 -2.397 1.00 0.00 C ATOM 373 O HIS A 26 5.750 6.496 -1.470 1.00 0.00 O ATOM 374 CB HIS A 26 7.658 3.774 -2.409 1.00 0.00 C ATOM 375 CG HIS A 26 9.026 3.166 -2.349 1.00 0.00 C ATOM 376 ND1 HIS A 26 9.629 2.681 -1.199 1.00 0.00 N ATOM 377 CD2 HIS A 26 9.904 2.958 -3.339 1.00 0.00 C ATOM 378 CE1 HIS A 26 10.829 2.210 -1.533 1.00 0.00 C ATOM 379 NE2 HIS A 26 11.049 2.349 -2.827 1.00 0.00 N ATOM 0 H HIS A 26 7.683 5.325 -0.210 1.00 0.00 H new ATOM 0 HA HIS A 26 8.265 5.691 -3.089 1.00 0.00 H new ATOM 0 HB2 HIS A 26 7.048 3.347 -1.613 1.00 0.00 H new ATOM 0 HB3 HIS A 26 7.190 3.495 -3.353 1.00 0.00 H new ATOM 0 HD2 HIS A 26 9.749 3.222 -4.375 1.00 0.00 H new ATOM 0 HE1 HIS A 26 11.529 1.772 -0.837 1.00 0.00 H new ATOM 0 HE2 HIS A 26 11.882 2.069 -3.344 1.00 0.00 H new ATOM 387 N ASN A 27 5.601 5.636 -3.496 1.00 0.00 N ATOM 388 CA ASN A 27 4.261 6.158 -3.687 1.00 0.00 C ATOM 389 C ASN A 27 3.374 5.037 -4.216 1.00 0.00 C ATOM 390 O ASN A 27 2.308 5.256 -4.820 1.00 0.00 O ATOM 391 CB ASN A 27 4.320 7.349 -4.660 1.00 0.00 C ATOM 392 CG ASN A 27 3.080 8.235 -4.666 1.00 0.00 C ATOM 393 OD1 ASN A 27 2.716 8.800 -5.698 1.00 0.00 O ATOM 394 ND2 ASN A 27 2.457 8.410 -3.523 1.00 0.00 N ATOM 0 H ASN A 27 5.971 5.104 -4.284 1.00 0.00 H new ATOM 0 HA ASN A 27 3.840 6.514 -2.747 1.00 0.00 H new ATOM 0 HB2 ASN A 27 5.185 7.962 -4.409 1.00 0.00 H new ATOM 0 HB3 ASN A 27 4.481 6.968 -5.668 1.00 0.00 H new ATOM 0 HD21 ASN A 27 1.647 9.028 -3.473 1.00 0.00 H new ATOM 0 HD22 ASN A 27 2.783 7.928 -2.685 1.00 0.00 H new ATOM 401 N TRP A 28 3.810 3.834 -3.950 1.00 0.00 N ATOM 402 CA TRP A 28 3.117 2.646 -4.362 1.00 0.00 C ATOM 403 C TRP A 28 3.323 1.516 -3.350 1.00 0.00 C ATOM 404 O TRP A 28 4.187 1.609 -2.447 1.00 0.00 O ATOM 405 CB TRP A 28 3.532 2.196 -5.789 1.00 0.00 C ATOM 406 CG TRP A 28 5.001 1.932 -6.005 1.00 0.00 C ATOM 407 CD1 TRP A 28 5.843 1.194 -5.228 1.00 0.00 C ATOM 408 CD2 TRP A 28 5.774 2.365 -7.112 1.00 0.00 C ATOM 409 NE1 TRP A 28 7.094 1.178 -5.774 1.00 0.00 N ATOM 410 CE2 TRP A 28 7.076 1.881 -6.928 1.00 0.00 C ATOM 411 CE3 TRP A 28 5.493 3.123 -8.235 1.00 0.00 C ATOM 412 CZ2 TRP A 28 8.093 2.127 -7.819 1.00 0.00 C ATOM 413 CZ3 TRP A 28 6.508 3.374 -9.137 1.00 0.00 C ATOM 414 CH2 TRP A 28 7.799 2.876 -8.923 1.00 0.00 C ATOM 0 H TRP A 28 4.670 3.651 -3.433 1.00 0.00 H new ATOM 0 HA TRP A 28 2.055 2.887 -4.397 1.00 0.00 H new ATOM 0 HB2 TRP A 28 2.981 1.288 -6.035 1.00 0.00 H new ATOM 0 HB3 TRP A 28 3.215 2.963 -6.496 1.00 0.00 H new ATOM 0 HD1 TRP A 28 5.561 0.694 -4.313 1.00 0.00 H new ATOM 0 HE1 TRP A 28 7.909 0.712 -5.376 1.00 0.00 H new ATOM 0 HE3 TRP A 28 4.499 3.511 -8.403 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 9.088 1.742 -7.652 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 6.303 3.962 -10.019 1.00 0.00 H new ATOM 0 HH2 TRP A 28 8.576 3.088 -9.643 1.00 0.00 H new ATOM 425 N CYS A 29 2.539 0.492 -3.496 1.00 0.00 N ATOM 426 CA CYS A 29 2.609 -0.691 -2.661 1.00 0.00 C ATOM 427 C CYS A 29 3.779 -1.587 -3.058 1.00 0.00 C ATOM 428 O CYS A 29 3.858 -2.052 -4.198 1.00 0.00 O ATOM 429 CB CYS A 29 1.307 -1.478 -2.782 1.00 0.00 C ATOM 430 SG CYS A 29 -0.177 -0.618 -2.171 1.00 0.00 S ATOM 0 H CYS A 29 1.814 0.444 -4.211 1.00 0.00 H new ATOM 0 HA CYS A 29 2.761 -0.368 -1.631 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.153 -1.736 -3.830 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.415 -2.415 -2.236 1.00 0.00 H new ATOM 435 N LYS A 30 4.680 -1.811 -2.134 1.00 0.00 N ATOM 436 CA LYS A 30 5.784 -2.719 -2.330 1.00 0.00 C ATOM 437 C LYS A 30 5.625 -3.862 -1.348 1.00 0.00 C ATOM 438 O LYS A 30 4.560 -4.030 -0.780 1.00 0.00 O ATOM 439 CB LYS A 30 7.138 -2.036 -2.123 1.00 0.00 C ATOM 440 CG LYS A 30 7.404 -0.861 -3.043 1.00 0.00 C ATOM 441 CD LYS A 30 8.841 -0.400 -2.956 1.00 0.00 C ATOM 442 CE LYS A 30 9.794 -1.417 -3.566 1.00 0.00 C ATOM 443 NZ LYS A 30 11.186 -0.936 -3.560 1.00 0.00 N ATOM 0 H LYS A 30 4.668 -1.365 -1.217 1.00 0.00 H new ATOM 0 HA LYS A 30 5.768 -3.079 -3.359 1.00 0.00 H new ATOM 0 HB2 LYS A 30 7.202 -1.693 -1.090 1.00 0.00 H new ATOM 0 HB3 LYS A 30 7.927 -2.775 -2.263 1.00 0.00 H new ATOM 0 HG2 LYS A 30 7.173 -1.143 -4.070 1.00 0.00 H new ATOM 0 HG3 LYS A 30 6.740 -0.037 -2.782 1.00 0.00 H new ATOM 0 HD2 LYS A 30 8.949 0.555 -3.471 1.00 0.00 H new ATOM 0 HD3 LYS A 30 9.107 -0.232 -1.912 1.00 0.00 H new ATOM 0 HE2 LYS A 30 9.731 -2.353 -3.011 1.00 0.00 H new ATOM 0 HE3 LYS A 30 9.489 -1.633 -4.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 11.608 -1.081 -4.500 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 11.202 0.077 -3.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 11.733 -1.464 -2.850 1.00 0.00 H new ATOM 457 N LEU A 31 6.660 -4.626 -1.139 1.00 0.00 N ATOM 458 CA LEU A 31 6.591 -5.771 -0.252 1.00 0.00 C ATOM 459 C LEU A 31 6.627 -5.334 1.209 1.00 0.00 C ATOM 460 O LEU A 31 7.292 -4.351 1.556 1.00 0.00 O ATOM 461 CB LEU A 31 7.749 -6.714 -0.549 1.00 0.00 C ATOM 462 CG LEU A 31 7.829 -7.230 -1.987 1.00 0.00 C ATOM 463 CD1 LEU A 31 9.051 -8.089 -2.170 1.00 0.00 C ATOM 464 CD2 LEU A 31 6.574 -8.005 -2.361 1.00 0.00 C ATOM 0 H LEU A 31 7.572 -4.481 -1.571 1.00 0.00 H new ATOM 0 HA LEU A 31 5.647 -6.289 -0.423 1.00 0.00 H new ATOM 0 HB2 LEU A 31 8.681 -6.201 -0.314 1.00 0.00 H new ATOM 0 HB3 LEU A 31 7.678 -7.570 0.122 1.00 0.00 H new ATOM 0 HG LEU A 31 7.904 -6.369 -2.651 1.00 0.00 H new ATOM 0 HD11 LEU A 31 9.093 -8.448 -3.198 1.00 0.00 H new ATOM 0 HD12 LEU A 31 9.944 -7.502 -1.954 1.00 0.00 H new ATOM 0 HD13 LEU A 31 9.003 -8.940 -1.490 1.00 0.00 H new ATOM 0 HD21 LEU A 31 6.658 -8.360 -3.388 1.00 0.00 H new ATOM 0 HD22 LEU A 31 6.459 -8.857 -1.691 1.00 0.00 H new ATOM 0 HD23 LEU A 31 5.704 -7.354 -2.272 1.00 0.00 H new ATOM 476 N HIS A 32 5.897 -6.038 2.050 1.00 0.00 N ATOM 477 CA HIS A 32 5.884 -5.750 3.472 1.00 0.00 C ATOM 478 C HIS A 32 7.139 -6.339 4.071 1.00 0.00 C ATOM 479 O HIS A 32 7.291 -7.569 4.144 1.00 0.00 O ATOM 480 CB HIS A 32 4.635 -6.360 4.133 1.00 0.00 C ATOM 481 CG HIS A 32 4.427 -6.034 5.587 1.00 0.00 C ATOM 482 ND1 HIS A 32 3.867 -4.944 6.164 1.00 0.00 N flip ATOM 483 CD2 HIS A 32 4.746 -6.883 6.623 1.00 0.00 C flip ATOM 484 CE1 HIS A 32 3.840 -5.118 7.539 1.00 0.00 C flip ATOM 485 NE2 HIS A 32 4.381 -6.300 7.764 1.00 0.00 N flip ATOM 0 H HIS A 32 5.301 -6.818 1.772 1.00 0.00 H new ATOM 0 HA HIS A 32 5.853 -4.674 3.640 1.00 0.00 H new ATOM 0 HB2 HIS A 32 3.757 -6.028 3.578 1.00 0.00 H new ATOM 0 HB3 HIS A 32 4.687 -7.444 4.029 1.00 0.00 H new ATOM 0 HD2 HIS A 32 5.211 -7.853 6.527 1.00 0.00 H new ATOM 0 HE1 HIS A 32 3.455 -4.428 8.275 1.00 0.00 H new ATOM 0 HE2 HIS A 32 4.504 -6.713 8.689 1.00 0.00 H new ATOM 493 N LEU A 33 8.046 -5.487 4.419 1.00 0.00 N ATOM 494 CA LEU A 33 9.297 -5.900 4.979 1.00 0.00 C ATOM 495 C LEU A 33 9.148 -5.987 6.478 1.00 0.00 C ATOM 496 O LEU A 33 8.936 -7.091 6.997 1.00 0.00 O ATOM 497 CB LEU A 33 10.415 -4.920 4.589 1.00 0.00 C ATOM 498 CG LEU A 33 10.621 -4.690 3.081 1.00 0.00 C ATOM 499 CD1 LEU A 33 11.763 -3.724 2.842 1.00 0.00 C ATOM 500 CD2 LEU A 33 10.874 -6.002 2.349 1.00 0.00 C ATOM 501 OXT LEU A 33 9.158 -4.936 7.144 1.00 0.00 O ATOM 0 H LEU A 33 7.942 -4.477 4.323 1.00 0.00 H new ATOM 0 HA LEU A 33 9.573 -6.879 4.586 1.00 0.00 H new ATOM 0 HB2 LEU A 33 10.206 -3.958 5.057 1.00 0.00 H new ATOM 0 HB3 LEU A 33 11.352 -5.283 5.011 1.00 0.00 H new ATOM 0 HG LEU A 33 9.704 -4.255 2.683 1.00 0.00 H new ATOM 0 HD11 LEU A 33 11.894 -3.573 1.770 1.00 0.00 H new ATOM 0 HD12 LEU A 33 11.538 -2.769 3.318 1.00 0.00 H new ATOM 0 HD13 LEU A 33 12.680 -4.133 3.266 1.00 0.00 H new ATOM 0 HD21 LEU A 33 11.015 -5.804 1.286 1.00 0.00 H new ATOM 0 HD22 LEU A 33 11.769 -6.477 2.752 1.00 0.00 H new ATOM 0 HD23 LEU A 33 10.019 -6.665 2.484 1.00 0.00 H new TER 513 LEU A 33