USER MOD reduce.3.24.130724 H: found=0, std=0, add=251, rem=0, adj=9 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+ -107:sc= 0.209 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.137) USER MOD Single : A 8 LYS NZ :NH3+ -169:sc=-0.00799 (180deg=-0.141) USER MOD Single : A 10 ASN : amide:sc=-0.00278 K(o=-0.0028,f=-0.97) USER MOD Single : A 13 ASN : amide:sc= -0.335 K(o=-0.34,f=-3!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0.00176 USER MOD Single : A 21 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0284) USER MOD Single : A 24 SER OG : rot 180:sc= 0.0485 USER MOD Single : A 25 ASN :FLIP amide:sc= 0 F(o=-0.8,f=0) USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=-0.27) USER MOD Single : A 27 ASN :FLIP amide:sc= 0 F(o=-0.5,f=0) USER MOD Single : A 30 LYS NZ :NH3+ -143:sc= -1.11 (180deg=-3.16!) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -11.318 -4.314 -2.020 1.00 0.00 N ATOM 2 CA ASP A 1 -10.142 -5.162 -2.163 1.00 0.00 C ATOM 3 C ASP A 1 -8.920 -4.325 -1.848 1.00 0.00 C ATOM 4 O ASP A 1 -9.000 -3.098 -1.814 1.00 0.00 O ATOM 5 CB ASP A 1 -10.068 -5.755 -3.585 1.00 0.00 C ATOM 6 CG ASP A 1 -8.925 -6.731 -3.795 1.00 0.00 C ATOM 7 OD1 ASP A 1 -8.502 -7.401 -2.839 1.00 0.00 O ATOM 8 OD2 ASP A 1 -8.441 -6.863 -4.937 1.00 0.00 O ATOM 0 H1 ASP A 1 -11.832 -4.576 -1.155 1.00 0.00 H new ATOM 0 H2 ASP A 1 -11.023 -3.319 -1.959 1.00 0.00 H new ATOM 0 H3 ASP A 1 -11.940 -4.441 -2.844 1.00 0.00 H new ATOM 0 HA ASP A 1 -10.196 -6.004 -1.472 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -11.008 -6.261 -3.804 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -9.971 -4.940 -4.302 1.00 0.00 H new ATOM 15 N CYS A 2 -7.826 -4.965 -1.613 1.00 0.00 N ATOM 16 CA CYS A 2 -6.602 -4.300 -1.237 1.00 0.00 C ATOM 17 C CYS A 2 -5.809 -3.885 -2.470 1.00 0.00 C ATOM 18 O CYS A 2 -6.056 -4.386 -3.574 1.00 0.00 O ATOM 19 CB CYS A 2 -5.788 -5.236 -0.356 1.00 0.00 C ATOM 20 SG CYS A 2 -5.570 -6.908 -1.073 1.00 0.00 S ATOM 0 H CYS A 2 -7.744 -5.980 -1.675 1.00 0.00 H new ATOM 0 HA CYS A 2 -6.836 -3.391 -0.682 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -4.807 -4.794 -0.179 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.277 -5.326 0.614 1.00 0.00 H new ATOM 25 N LEU A 3 -4.888 -2.971 -2.293 1.00 0.00 N ATOM 26 CA LEU A 3 -4.057 -2.500 -3.377 1.00 0.00 C ATOM 27 C LEU A 3 -2.963 -3.512 -3.643 1.00 0.00 C ATOM 28 O LEU A 3 -2.380 -4.069 -2.701 1.00 0.00 O ATOM 29 CB LEU A 3 -3.442 -1.147 -3.034 1.00 0.00 C ATOM 30 CG LEU A 3 -4.424 -0.056 -2.631 1.00 0.00 C ATOM 31 CD1 LEU A 3 -3.678 1.202 -2.223 1.00 0.00 C ATOM 32 CD2 LEU A 3 -5.396 0.242 -3.759 1.00 0.00 C ATOM 0 H LEU A 3 -4.692 -2.531 -1.394 1.00 0.00 H new ATOM 0 HA LEU A 3 -4.672 -2.380 -4.269 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -2.731 -1.288 -2.220 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -2.874 -0.798 -3.897 1.00 0.00 H new ATOM 0 HG LEU A 3 -4.998 -0.412 -1.776 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -4.394 1.973 -1.938 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -3.027 0.981 -1.378 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -3.077 1.557 -3.061 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -6.087 1.025 -3.446 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -4.843 0.576 -4.637 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -5.956 -0.660 -4.004 1.00 0.00 H new ATOM 44 N LYS A 4 -2.695 -3.745 -4.901 1.00 0.00 N ATOM 45 CA LYS A 4 -1.713 -4.731 -5.319 1.00 0.00 C ATOM 46 C LYS A 4 -0.333 -4.120 -5.439 1.00 0.00 C ATOM 47 O LYS A 4 -0.157 -2.915 -5.266 1.00 0.00 O ATOM 48 CB LYS A 4 -2.105 -5.362 -6.650 1.00 0.00 C ATOM 49 CG LYS A 4 -3.330 -6.235 -6.591 1.00 0.00 C ATOM 50 CD LYS A 4 -3.642 -6.813 -7.956 1.00 0.00 C ATOM 51 CE LYS A 4 -4.779 -7.810 -7.889 1.00 0.00 C ATOM 52 NZ LYS A 4 -6.021 -7.203 -7.384 1.00 0.00 N ATOM 0 H LYS A 4 -3.150 -3.258 -5.674 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.688 -5.504 -4.550 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -2.275 -4.568 -7.378 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -1.268 -5.957 -7.016 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -3.173 -7.043 -5.876 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -4.180 -5.654 -6.234 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -3.903 -6.008 -8.642 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -2.753 -7.299 -8.358 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -4.956 -8.224 -8.882 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -4.494 -8.641 -7.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -6.810 -7.868 -7.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -5.914 -6.984 -6.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -6.218 -6.327 -7.909 1.00 0.00 H new ATOM 66 N PHE A 5 0.634 -4.957 -5.734 1.00 0.00 N ATOM 67 CA PHE A 5 2.007 -4.546 -5.871 1.00 0.00 C ATOM 68 C PHE A 5 2.139 -3.570 -7.027 1.00 0.00 C ATOM 69 O PHE A 5 1.687 -3.844 -8.138 1.00 0.00 O ATOM 70 CB PHE A 5 2.891 -5.778 -6.079 1.00 0.00 C ATOM 71 CG PHE A 5 4.357 -5.491 -6.191 1.00 0.00 C ATOM 72 CD1 PHE A 5 5.089 -5.120 -5.082 1.00 0.00 C ATOM 73 CD2 PHE A 5 5.006 -5.617 -7.400 1.00 0.00 C ATOM 74 CE1 PHE A 5 6.441 -4.875 -5.178 1.00 0.00 C ATOM 75 CE2 PHE A 5 6.352 -5.371 -7.502 1.00 0.00 C ATOM 76 CZ PHE A 5 7.074 -5.000 -6.391 1.00 0.00 C ATOM 0 H PHE A 5 0.485 -5.954 -5.887 1.00 0.00 H new ATOM 0 HA PHE A 5 2.334 -4.039 -4.963 1.00 0.00 H new ATOM 0 HB2 PHE A 5 2.733 -6.465 -5.248 1.00 0.00 H new ATOM 0 HB3 PHE A 5 2.566 -6.292 -6.984 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.596 -5.020 -4.126 1.00 0.00 H new ATOM 0 HD2 PHE A 5 4.449 -5.913 -8.277 1.00 0.00 H new ATOM 0 HE1 PHE A 5 7.002 -4.585 -4.302 1.00 0.00 H new ATOM 0 HE2 PHE A 5 6.846 -5.469 -8.457 1.00 0.00 H new ATOM 0 HZ PHE A 5 8.134 -4.808 -6.472 1.00 0.00 H new ATOM 86 N GLY A 6 2.700 -2.426 -6.745 1.00 0.00 N ATOM 87 CA GLY A 6 2.866 -1.417 -7.750 1.00 0.00 C ATOM 88 C GLY A 6 1.718 -0.434 -7.783 1.00 0.00 C ATOM 89 O GLY A 6 1.766 0.551 -8.510 1.00 0.00 O ATOM 0 H GLY A 6 3.051 -2.170 -5.822 1.00 0.00 H new ATOM 0 HA2 GLY A 6 3.796 -0.878 -7.568 1.00 0.00 H new ATOM 0 HA3 GLY A 6 2.959 -1.893 -8.726 1.00 0.00 H new ATOM 93 N TRP A 7 0.695 -0.673 -6.985 1.00 0.00 N ATOM 94 CA TRP A 7 -0.450 0.220 -6.971 1.00 0.00 C ATOM 95 C TRP A 7 -0.162 1.421 -6.101 1.00 0.00 C ATOM 96 O TRP A 7 0.543 1.301 -5.097 1.00 0.00 O ATOM 97 CB TRP A 7 -1.728 -0.495 -6.508 1.00 0.00 C ATOM 98 CG TRP A 7 -2.319 -1.450 -7.519 1.00 0.00 C ATOM 99 CD1 TRP A 7 -1.651 -2.210 -8.439 1.00 0.00 C ATOM 100 CD2 TRP A 7 -3.710 -1.756 -7.685 1.00 0.00 C ATOM 101 NE1 TRP A 7 -2.547 -2.958 -9.173 1.00 0.00 N ATOM 102 CE2 TRP A 7 -3.815 -2.695 -8.725 1.00 0.00 C ATOM 103 CE3 TRP A 7 -4.877 -1.322 -7.055 1.00 0.00 C ATOM 104 CZ2 TRP A 7 -5.042 -3.206 -9.147 1.00 0.00 C ATOM 105 CZ3 TRP A 7 -6.089 -1.828 -7.472 1.00 0.00 C ATOM 106 CH2 TRP A 7 -6.164 -2.761 -8.508 1.00 0.00 C ATOM 0 H TRP A 7 0.632 -1.466 -6.346 1.00 0.00 H new ATOM 0 HA TRP A 7 -0.623 0.556 -7.993 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -1.509 -1.046 -5.593 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -2.477 0.256 -6.256 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -0.579 -2.222 -8.571 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -2.305 -3.602 -9.926 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -4.831 -0.600 -6.253 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -5.103 -3.927 -9.949 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -6.997 -1.497 -6.989 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -7.130 -3.139 -8.810 1.00 0.00 H new ATOM 117 N LYS A 8 -0.668 2.571 -6.508 1.00 0.00 N ATOM 118 CA LYS A 8 -0.483 3.820 -5.784 1.00 0.00 C ATOM 119 C LYS A 8 -1.131 3.716 -4.408 1.00 0.00 C ATOM 120 O LYS A 8 -2.290 3.325 -4.287 1.00 0.00 O ATOM 121 CB LYS A 8 -1.106 4.978 -6.578 1.00 0.00 C ATOM 122 CG LYS A 8 -0.932 6.366 -5.962 1.00 0.00 C ATOM 123 CD LYS A 8 0.531 6.787 -5.914 1.00 0.00 C ATOM 124 CE LYS A 8 0.698 8.157 -5.270 1.00 0.00 C ATOM 125 NZ LYS A 8 0.014 9.228 -6.025 1.00 0.00 N ATOM 0 H LYS A 8 -1.224 2.667 -7.358 1.00 0.00 H new ATOM 0 HA LYS A 8 0.583 4.012 -5.660 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.671 4.986 -7.577 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.172 4.783 -6.696 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.500 7.094 -6.541 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.344 6.370 -4.953 1.00 0.00 H new ATOM 0 HD2 LYS A 8 1.105 6.048 -5.354 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.938 6.807 -6.925 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.305 8.127 -4.254 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.760 8.392 -5.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.309 10.155 -5.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.267 9.159 -7.031 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.015 9.125 -5.919 1.00 0.00 H new ATOM 139 N CYS A 9 -0.397 4.066 -3.400 1.00 0.00 N ATOM 140 CA CYS A 9 -0.869 3.948 -2.039 1.00 0.00 C ATOM 141 C CYS A 9 -1.235 5.322 -1.494 1.00 0.00 C ATOM 142 O CYS A 9 -1.080 6.340 -2.184 1.00 0.00 O ATOM 143 CB CYS A 9 0.258 3.406 -1.163 1.00 0.00 C ATOM 144 SG CYS A 9 1.558 4.659 -0.810 1.00 0.00 S ATOM 0 H CYS A 9 0.547 4.442 -3.487 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.736 3.287 -2.028 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.160 3.049 -0.222 1.00 0.00 H new ATOM 0 HB3 CYS A 9 0.713 2.547 -1.656 1.00 0.00 H new ATOM 149 N ASN A 10 -1.736 5.343 -0.278 1.00 0.00 N ATOM 150 CA ASN A 10 -1.895 6.560 0.477 1.00 0.00 C ATOM 151 C ASN A 10 -0.966 6.430 1.660 1.00 0.00 C ATOM 152 O ASN A 10 -1.190 5.588 2.517 1.00 0.00 O ATOM 153 CB ASN A 10 -3.339 6.797 0.950 1.00 0.00 C ATOM 154 CG ASN A 10 -4.302 7.111 -0.178 1.00 0.00 C ATOM 155 OD1 ASN A 10 -3.921 7.645 -1.217 1.00 0.00 O ATOM 156 ND2 ASN A 10 -5.550 6.809 0.018 1.00 0.00 N ATOM 0 H ASN A 10 -2.046 4.506 0.216 1.00 0.00 H new ATOM 0 HA ASN A 10 -1.659 7.419 -0.151 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -3.689 5.911 1.480 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -3.348 7.620 1.664 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -6.244 7.015 -0.701 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -5.836 6.366 0.891 1.00 0.00 H new ATOM 163 N PRO A 11 0.114 7.220 1.698 1.00 0.00 N ATOM 164 CA PRO A 11 1.197 7.089 2.701 1.00 0.00 C ATOM 165 C PRO A 11 0.750 7.047 4.178 1.00 0.00 C ATOM 166 O PRO A 11 1.410 6.412 5.013 1.00 0.00 O ATOM 167 CB PRO A 11 2.098 8.307 2.436 1.00 0.00 C ATOM 168 CG PRO A 11 1.306 9.202 1.547 1.00 0.00 C ATOM 169 CD PRO A 11 0.397 8.318 0.759 1.00 0.00 C ATOM 0 HA PRO A 11 1.689 6.124 2.579 1.00 0.00 H new ATOM 0 HB2 PRO A 11 2.361 8.811 3.366 1.00 0.00 H new ATOM 0 HB3 PRO A 11 3.032 8.008 1.960 1.00 0.00 H new ATOM 0 HG2 PRO A 11 0.735 9.923 2.132 1.00 0.00 H new ATOM 0 HG3 PRO A 11 1.960 9.772 0.888 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -0.513 8.838 0.459 1.00 0.00 H new ATOM 0 HD3 PRO A 11 0.874 7.958 -0.153 1.00 0.00 H new ATOM 177 N ARG A 12 -0.344 7.703 4.505 1.00 0.00 N ATOM 178 CA ARG A 12 -0.813 7.731 5.880 1.00 0.00 C ATOM 179 C ARG A 12 -1.750 6.585 6.195 1.00 0.00 C ATOM 180 O ARG A 12 -1.848 6.146 7.341 1.00 0.00 O ATOM 181 CB ARG A 12 -1.493 9.032 6.206 1.00 0.00 C ATOM 182 CG ARG A 12 -0.594 10.246 6.127 1.00 0.00 C ATOM 183 CD ARG A 12 -1.283 11.455 6.715 1.00 0.00 C ATOM 184 NE ARG A 12 -2.571 11.738 6.062 1.00 0.00 N ATOM 185 CZ ARG A 12 -3.698 12.085 6.703 1.00 0.00 C ATOM 186 NH1 ARG A 12 -3.724 12.159 8.031 1.00 0.00 N ATOM 187 NH2 ARG A 12 -4.788 12.359 6.012 1.00 0.00 N ATOM 0 H ARG A 12 -0.923 8.221 3.845 1.00 0.00 H new ATOM 0 HA ARG A 12 0.077 7.626 6.500 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.331 9.171 5.523 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.909 8.968 7.212 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.335 10.053 6.663 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -0.328 10.441 5.088 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.446 11.295 7.781 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.631 12.324 6.620 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.610 11.665 5.045 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -2.883 11.951 8.570 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -4.585 12.424 8.510 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -4.773 12.307 4.993 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -5.646 12.623 6.496 1.00 0.00 H new ATOM 201 N ASN A 13 -2.452 6.123 5.210 1.00 0.00 N ATOM 202 CA ASN A 13 -3.362 5.013 5.401 1.00 0.00 C ATOM 203 C ASN A 13 -3.117 3.999 4.315 1.00 0.00 C ATOM 204 O ASN A 13 -3.666 4.099 3.199 1.00 0.00 O ATOM 205 CB ASN A 13 -4.836 5.467 5.416 1.00 0.00 C ATOM 206 CG ASN A 13 -5.822 4.353 5.806 1.00 0.00 C ATOM 207 OD1 ASN A 13 -5.589 3.169 5.585 1.00 0.00 O ATOM 208 ND2 ASN A 13 -6.933 4.728 6.371 1.00 0.00 N ATOM 0 H ASN A 13 -2.420 6.491 4.259 1.00 0.00 H new ATOM 0 HA ASN A 13 -3.172 4.565 6.376 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -4.944 6.297 6.114 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -5.101 5.845 4.428 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -7.629 4.032 6.639 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -7.107 5.718 6.546 1.00 0.00 H new ATOM 215 N ASP A 14 -2.256 3.068 4.621 1.00 0.00 N ATOM 216 CA ASP A 14 -1.847 2.035 3.690 1.00 0.00 C ATOM 217 C ASP A 14 -3.007 1.085 3.427 1.00 0.00 C ATOM 218 O ASP A 14 -3.698 0.658 4.358 1.00 0.00 O ATOM 219 CB ASP A 14 -0.656 1.271 4.273 1.00 0.00 C ATOM 220 CG ASP A 14 -0.036 0.275 3.321 1.00 0.00 C ATOM 221 OD1 ASP A 14 -0.654 -0.794 3.060 1.00 0.00 O ATOM 222 OD2 ASP A 14 1.096 0.520 2.863 1.00 0.00 O ATOM 0 H ASP A 14 -1.809 2.998 5.535 1.00 0.00 H new ATOM 0 HA ASP A 14 -1.552 2.491 2.745 1.00 0.00 H new ATOM 0 HB2 ASP A 14 0.106 1.987 4.580 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -0.980 0.746 5.171 1.00 0.00 H new ATOM 227 N LYS A 15 -3.238 0.774 2.174 1.00 0.00 N ATOM 228 CA LYS A 15 -4.327 -0.111 1.797 1.00 0.00 C ATOM 229 C LYS A 15 -3.814 -1.256 0.953 1.00 0.00 C ATOM 230 O LYS A 15 -4.584 -1.934 0.261 1.00 0.00 O ATOM 231 CB LYS A 15 -5.429 0.651 1.037 1.00 0.00 C ATOM 232 CG LYS A 15 -6.155 1.728 1.847 1.00 0.00 C ATOM 233 CD LYS A 15 -6.843 1.168 3.098 1.00 0.00 C ATOM 234 CE LYS A 15 -7.870 0.100 2.757 1.00 0.00 C ATOM 235 NZ LYS A 15 -8.490 -0.481 3.959 1.00 0.00 N ATOM 0 H LYS A 15 -2.685 1.121 1.390 1.00 0.00 H new ATOM 0 HA LYS A 15 -4.759 -0.512 2.714 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -4.985 1.118 0.158 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -6.165 -0.069 0.678 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -5.441 2.496 2.144 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -6.899 2.212 1.215 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -6.092 0.747 3.767 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -7.331 1.980 3.637 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -8.645 0.533 2.124 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -7.391 -0.691 2.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -9.183 -1.204 3.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -7.756 -0.918 4.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -8.970 0.267 4.498 1.00 0.00 H new ATOM 249 N CYS A 16 -2.535 -1.508 1.038 1.00 0.00 N ATOM 250 CA CYS A 16 -1.929 -2.560 0.267 1.00 0.00 C ATOM 251 C CYS A 16 -2.298 -3.913 0.889 1.00 0.00 C ATOM 252 O CYS A 16 -2.667 -3.977 2.078 1.00 0.00 O ATOM 253 CB CYS A 16 -0.415 -2.364 0.221 1.00 0.00 C ATOM 254 SG CYS A 16 0.105 -0.684 -0.304 1.00 0.00 S ATOM 0 H CYS A 16 -1.889 -0.995 1.638 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.299 -2.535 -0.758 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.002 -2.569 1.209 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.015 -3.096 -0.462 1.00 0.00 H new ATOM 259 N CYS A 17 -2.250 -4.960 0.095 1.00 0.00 N ATOM 260 CA CYS A 17 -2.621 -6.320 0.524 1.00 0.00 C ATOM 261 C CYS A 17 -1.769 -6.864 1.685 1.00 0.00 C ATOM 262 O CYS A 17 -0.819 -6.223 2.139 1.00 0.00 O ATOM 263 CB CYS A 17 -2.579 -7.269 -0.667 1.00 0.00 C ATOM 264 SG CYS A 17 -3.761 -6.841 -1.988 1.00 0.00 S ATOM 0 H CYS A 17 -1.951 -4.906 -0.879 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.637 -6.255 0.913 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.571 -7.273 -1.081 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.786 -8.282 -0.321 1.00 0.00 H new ATOM 269 N SER A 18 -2.137 -8.018 2.179 1.00 0.00 N ATOM 270 CA SER A 18 -1.440 -8.661 3.260 1.00 0.00 C ATOM 271 C SER A 18 -0.046 -9.097 2.787 1.00 0.00 C ATOM 272 O SER A 18 0.081 -9.822 1.799 1.00 0.00 O ATOM 273 CB SER A 18 -2.265 -9.855 3.697 1.00 0.00 C ATOM 274 OG SER A 18 -3.620 -9.450 3.909 1.00 0.00 O ATOM 0 H SER A 18 -2.941 -8.544 1.836 1.00 0.00 H new ATOM 0 HA SER A 18 -1.308 -7.980 4.101 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.223 -10.636 2.938 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.854 -10.278 4.613 1.00 0.00 H new ATOM 0 HG SER A 18 -4.152 -10.223 4.190 1.00 0.00 H new ATOM 280 N GLY A 19 0.983 -8.615 3.461 1.00 0.00 N ATOM 281 CA GLY A 19 2.336 -8.921 3.055 1.00 0.00 C ATOM 282 C GLY A 19 2.830 -7.908 2.054 1.00 0.00 C ATOM 283 O GLY A 19 3.879 -8.085 1.412 1.00 0.00 O ATOM 0 H GLY A 19 0.906 -8.016 4.283 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.990 -8.928 3.927 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.374 -9.919 2.619 1.00 0.00 H new ATOM 287 N LEU A 20 2.084 -6.840 1.923 1.00 0.00 N ATOM 288 CA LEU A 20 2.377 -5.797 1.011 1.00 0.00 C ATOM 289 C LEU A 20 2.227 -4.474 1.759 1.00 0.00 C ATOM 290 O LEU A 20 1.314 -4.319 2.574 1.00 0.00 O ATOM 291 CB LEU A 20 1.365 -5.864 -0.120 1.00 0.00 C ATOM 292 CG LEU A 20 1.795 -5.295 -1.440 1.00 0.00 C ATOM 293 CD1 LEU A 20 2.857 -6.181 -2.029 1.00 0.00 C ATOM 294 CD2 LEU A 20 0.627 -5.196 -2.369 1.00 0.00 C ATOM 0 H LEU A 20 1.237 -6.681 2.468 1.00 0.00 H new ATOM 0 HA LEU A 20 3.385 -5.886 0.607 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.092 -6.908 -0.272 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.463 -5.342 0.199 1.00 0.00 H new ATOM 0 HG LEU A 20 2.196 -4.292 -1.292 1.00 0.00 H new ATOM 0 HD11 LEU A 20 3.177 -5.776 -2.989 1.00 0.00 H new ATOM 0 HD12 LEU A 20 3.710 -6.226 -1.352 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.455 -7.184 -2.174 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.955 -4.782 -3.322 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.205 -6.188 -2.530 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -0.131 -4.546 -1.932 1.00 0.00 H new ATOM 306 N LYS A 21 3.106 -3.552 1.514 1.00 0.00 N ATOM 307 CA LYS A 21 3.079 -2.262 2.174 1.00 0.00 C ATOM 308 C LYS A 21 3.671 -1.237 1.252 1.00 0.00 C ATOM 309 O LYS A 21 4.602 -1.537 0.512 1.00 0.00 O ATOM 310 CB LYS A 21 3.883 -2.318 3.478 1.00 0.00 C ATOM 311 CG LYS A 21 3.917 -1.017 4.277 1.00 0.00 C ATOM 312 CD LYS A 21 4.753 -1.166 5.539 1.00 0.00 C ATOM 313 CE LYS A 21 4.868 0.141 6.316 1.00 0.00 C ATOM 314 NZ LYS A 21 3.564 0.638 6.805 1.00 0.00 N ATOM 0 H LYS A 21 3.871 -3.664 0.849 1.00 0.00 H new ATOM 0 HA LYS A 21 2.050 -1.995 2.415 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.467 -3.103 4.110 1.00 0.00 H new ATOM 0 HB3 LYS A 21 4.907 -2.608 3.243 1.00 0.00 H new ATOM 0 HG2 LYS A 21 4.327 -0.218 3.659 1.00 0.00 H new ATOM 0 HG3 LYS A 21 2.901 -0.724 4.543 1.00 0.00 H new ATOM 0 HD2 LYS A 21 4.308 -1.928 6.179 1.00 0.00 H new ATOM 0 HD3 LYS A 21 5.750 -1.516 5.272 1.00 0.00 H new ATOM 0 HE2 LYS A 21 5.537 -0.005 7.164 1.00 0.00 H new ATOM 0 HE3 LYS A 21 5.323 0.898 5.678 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 3.712 1.491 7.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 2.955 0.870 5.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 3.107 -0.096 7.383 1.00 0.00 H new ATOM 328 N CYS A 22 3.153 -0.062 1.289 1.00 0.00 N ATOM 329 CA CYS A 22 3.646 1.019 0.476 1.00 0.00 C ATOM 330 C CYS A 22 5.063 1.381 0.890 1.00 0.00 C ATOM 331 O CYS A 22 5.427 1.282 2.079 1.00 0.00 O ATOM 332 CB CYS A 22 2.730 2.231 0.565 1.00 0.00 C ATOM 333 SG CYS A 22 3.246 3.608 -0.502 1.00 0.00 S ATOM 0 H CYS A 22 2.366 0.191 1.887 1.00 0.00 H new ATOM 0 HA CYS A 22 3.660 0.690 -0.563 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.717 1.932 0.295 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.696 2.576 1.599 1.00 0.00 H new ATOM 338 N GLY A 23 5.867 1.746 -0.080 1.00 0.00 N ATOM 339 CA GLY A 23 7.242 2.067 0.168 1.00 0.00 C ATOM 340 C GLY A 23 7.424 3.380 0.890 1.00 0.00 C ATOM 341 O GLY A 23 6.457 4.113 1.148 1.00 0.00 O ATOM 0 H GLY A 23 5.583 1.827 -1.056 1.00 0.00 H new ATOM 0 HA2 GLY A 23 7.694 1.270 0.758 1.00 0.00 H new ATOM 0 HA3 GLY A 23 7.777 2.104 -0.781 1.00 0.00 H new ATOM 345 N SER A 24 8.641 3.662 1.226 1.00 0.00 N ATOM 346 CA SER A 24 9.005 4.872 1.891 1.00 0.00 C ATOM 347 C SER A 24 9.581 5.860 0.892 1.00 0.00 C ATOM 348 O SER A 24 9.436 7.074 1.031 1.00 0.00 O ATOM 349 CB SER A 24 10.019 4.518 2.962 1.00 0.00 C ATOM 350 OG SER A 24 10.982 3.604 2.440 1.00 0.00 O ATOM 0 H SER A 24 9.430 3.042 1.041 1.00 0.00 H new ATOM 0 HA SER A 24 8.136 5.344 2.349 1.00 0.00 H new ATOM 0 HB2 SER A 24 10.517 5.421 3.316 1.00 0.00 H new ATOM 0 HB3 SER A 24 9.514 4.076 3.821 1.00 0.00 H new ATOM 0 HG SER A 24 11.634 3.382 3.137 1.00 0.00 H new ATOM 356 N ASN A 25 10.232 5.327 -0.122 1.00 0.00 N ATOM 357 CA ASN A 25 10.819 6.142 -1.166 1.00 0.00 C ATOM 358 C ASN A 25 10.003 6.028 -2.423 1.00 0.00 C ATOM 359 O ASN A 25 10.307 6.651 -3.436 1.00 0.00 O ATOM 360 CB ASN A 25 12.273 5.737 -1.438 1.00 0.00 C ATOM 361 CG ASN A 25 13.196 5.934 -0.242 1.00 0.00 C ATOM 362 OD1 ASN A 25 12.950 6.952 0.557 1.00 0.00 O flip ATOM 363 ND2 ASN A 25 14.156 5.180 -0.055 1.00 0.00 N flip ATOM 0 H ASN A 25 10.369 4.324 -0.245 1.00 0.00 H new ATOM 0 HA ASN A 25 10.819 7.179 -0.829 1.00 0.00 H new ATOM 0 HB2 ASN A 25 12.299 4.689 -1.738 1.00 0.00 H new ATOM 0 HB3 ASN A 25 12.652 6.319 -2.278 1.00 0.00 H new ATOM 0 HD21 ASN A 25 14.323 4.399 -0.690 1.00 0.00 H new ATOM 0 HD22 ASN A 25 14.782 5.338 0.734 1.00 0.00 H new ATOM 370 N HIS A 26 8.968 5.226 -2.352 1.00 0.00 N ATOM 371 CA HIS A 26 8.053 5.024 -3.456 1.00 0.00 C ATOM 372 C HIS A 26 6.663 5.127 -2.931 1.00 0.00 C ATOM 373 O HIS A 26 6.394 4.707 -1.817 1.00 0.00 O ATOM 374 CB HIS A 26 8.245 3.657 -4.137 1.00 0.00 C ATOM 375 CG HIS A 26 9.558 3.489 -4.817 1.00 0.00 C ATOM 376 ND1 HIS A 26 9.826 3.900 -6.107 1.00 0.00 N ATOM 377 CD2 HIS A 26 10.687 2.938 -4.360 1.00 0.00 C ATOM 378 CE1 HIS A 26 11.085 3.586 -6.384 1.00 0.00 C ATOM 379 NE2 HIS A 26 11.662 2.996 -5.346 1.00 0.00 N ATOM 0 H HIS A 26 8.732 4.688 -1.518 1.00 0.00 H new ATOM 0 HA HIS A 26 8.251 5.786 -4.210 1.00 0.00 H new ATOM 0 HB2 HIS A 26 8.134 2.873 -3.388 1.00 0.00 H new ATOM 0 HB3 HIS A 26 7.450 3.514 -4.868 1.00 0.00 H new ATOM 0 HD2 HIS A 26 10.820 2.513 -3.376 1.00 0.00 H new ATOM 0 HE1 HIS A 26 11.573 3.784 -7.327 1.00 0.00 H new ATOM 0 HE2 HIS A 26 12.622 2.656 -5.285 1.00 0.00 H new ATOM 387 N ASN A 27 5.784 5.665 -3.716 1.00 0.00 N ATOM 388 CA ASN A 27 4.405 5.879 -3.300 1.00 0.00 C ATOM 389 C ASN A 27 3.521 4.751 -3.784 1.00 0.00 C ATOM 390 O ASN A 27 2.305 4.920 -3.970 1.00 0.00 O ATOM 391 CB ASN A 27 3.869 7.212 -3.833 1.00 0.00 C ATOM 392 CG ASN A 27 4.611 8.451 -3.342 1.00 0.00 C ATOM 393 OD1 ASN A 27 5.155 8.417 -2.146 1.00 0.00 O flip ATOM 394 ND2 ASN A 27 4.664 9.461 -4.049 1.00 0.00 N flip ATOM 0 H ASN A 27 5.987 5.974 -4.667 1.00 0.00 H new ATOM 0 HA ASN A 27 4.390 5.905 -2.210 1.00 0.00 H new ATOM 0 HB2 ASN A 27 3.908 7.192 -4.922 1.00 0.00 H new ATOM 0 HB3 ASN A 27 2.819 7.302 -3.553 1.00 0.00 H new ATOM 0 HD21 ASN A 27 4.233 9.460 -4.973 1.00 0.00 H new ATOM 0 HD22 ASN A 27 5.139 10.297 -3.709 1.00 0.00 H new ATOM 401 N TRP A 28 4.106 3.600 -3.956 1.00 0.00 N ATOM 402 CA TRP A 28 3.366 2.460 -4.385 1.00 0.00 C ATOM 403 C TRP A 28 3.529 1.309 -3.419 1.00 0.00 C ATOM 404 O TRP A 28 4.462 1.290 -2.594 1.00 0.00 O ATOM 405 CB TRP A 28 3.720 2.034 -5.831 1.00 0.00 C ATOM 406 CG TRP A 28 5.147 1.605 -6.084 1.00 0.00 C ATOM 407 CD1 TRP A 28 5.870 0.663 -5.417 1.00 0.00 C ATOM 408 CD2 TRP A 28 5.981 2.062 -7.131 1.00 0.00 C ATOM 409 NE1 TRP A 28 7.108 0.539 -5.969 1.00 0.00 N ATOM 410 CE2 TRP A 28 7.206 1.382 -7.022 1.00 0.00 C ATOM 411 CE3 TRP A 28 5.815 2.985 -8.137 1.00 0.00 C ATOM 412 CZ2 TRP A 28 8.256 1.597 -7.885 1.00 0.00 C ATOM 413 CZ3 TRP A 28 6.862 3.206 -9.008 1.00 0.00 C ATOM 414 CH2 TRP A 28 8.071 2.512 -8.876 1.00 0.00 C ATOM 0 H TRP A 28 5.100 3.431 -3.803 1.00 0.00 H new ATOM 0 HA TRP A 28 2.315 2.751 -4.393 1.00 0.00 H new ATOM 0 HB2 TRP A 28 3.063 1.212 -6.114 1.00 0.00 H new ATOM 0 HB3 TRP A 28 3.492 2.867 -6.496 1.00 0.00 H new ATOM 0 HD1 TRP A 28 5.512 0.095 -4.571 1.00 0.00 H new ATOM 0 HE1 TRP A 28 7.843 -0.088 -5.642 1.00 0.00 H new ATOM 0 HE3 TRP A 28 4.886 3.525 -8.243 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 9.188 1.062 -7.781 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 6.747 3.926 -9.805 1.00 0.00 H new ATOM 0 HH2 TRP A 28 8.872 2.706 -9.574 1.00 0.00 H new ATOM 425 N CYS A 29 2.640 0.381 -3.532 1.00 0.00 N ATOM 426 CA CYS A 29 2.633 -0.829 -2.745 1.00 0.00 C ATOM 427 C CYS A 29 3.806 -1.732 -3.117 1.00 0.00 C ATOM 428 O CYS A 29 3.914 -2.181 -4.259 1.00 0.00 O ATOM 429 CB CYS A 29 1.311 -1.551 -2.961 1.00 0.00 C ATOM 430 SG CYS A 29 -0.143 -0.663 -2.318 1.00 0.00 S ATOM 0 H CYS A 29 1.867 0.436 -4.195 1.00 0.00 H new ATOM 0 HA CYS A 29 2.741 -0.571 -1.691 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.174 -1.722 -4.029 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.364 -2.530 -2.485 1.00 0.00 H new ATOM 435 N LYS A 30 4.687 -1.961 -2.165 1.00 0.00 N ATOM 436 CA LYS A 30 5.851 -2.806 -2.343 1.00 0.00 C ATOM 437 C LYS A 30 5.701 -4.042 -1.470 1.00 0.00 C ATOM 438 O LYS A 30 4.785 -4.113 -0.645 1.00 0.00 O ATOM 439 CB LYS A 30 7.130 -2.060 -1.939 1.00 0.00 C ATOM 440 CG LYS A 30 7.418 -0.805 -2.750 1.00 0.00 C ATOM 441 CD LYS A 30 8.682 -0.060 -2.291 1.00 0.00 C ATOM 442 CE LYS A 30 10.005 -0.744 -2.680 1.00 0.00 C ATOM 443 NZ LYS A 30 10.251 -2.041 -2.005 1.00 0.00 N ATOM 0 H LYS A 30 4.614 -1.559 -1.230 1.00 0.00 H new ATOM 0 HA LYS A 30 5.926 -3.086 -3.394 1.00 0.00 H new ATOM 0 HB2 LYS A 30 7.058 -1.787 -0.886 1.00 0.00 H new ATOM 0 HB3 LYS A 30 7.976 -2.740 -2.035 1.00 0.00 H new ATOM 0 HG2 LYS A 30 7.526 -1.076 -3.800 1.00 0.00 H new ATOM 0 HG3 LYS A 30 6.563 -0.132 -2.681 1.00 0.00 H new ATOM 0 HD2 LYS A 30 8.669 0.945 -2.714 1.00 0.00 H new ATOM 0 HD3 LYS A 30 8.650 0.050 -1.207 1.00 0.00 H new ATOM 0 HE2 LYS A 30 10.013 -0.903 -3.758 1.00 0.00 H new ATOM 0 HE3 LYS A 30 10.829 -0.068 -2.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 11.264 -2.133 -1.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 9.702 -2.083 -1.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 9.960 -2.819 -2.631 1.00 0.00 H new ATOM 457 N LEU A 31 6.589 -4.995 -1.633 1.00 0.00 N ATOM 458 CA LEU A 31 6.547 -6.220 -0.857 1.00 0.00 C ATOM 459 C LEU A 31 6.961 -5.935 0.569 1.00 0.00 C ATOM 460 O LEU A 31 8.031 -5.356 0.809 1.00 0.00 O ATOM 461 CB LEU A 31 7.480 -7.272 -1.464 1.00 0.00 C ATOM 462 CG LEU A 31 7.211 -7.656 -2.922 1.00 0.00 C ATOM 463 CD1 LEU A 31 8.227 -8.666 -3.392 1.00 0.00 C ATOM 464 CD2 LEU A 31 5.811 -8.214 -3.090 1.00 0.00 C ATOM 0 H LEU A 31 7.358 -4.947 -2.302 1.00 0.00 H new ATOM 0 HA LEU A 31 5.528 -6.607 -0.870 1.00 0.00 H new ATOM 0 HB2 LEU A 31 8.504 -6.905 -1.390 1.00 0.00 H new ATOM 0 HB3 LEU A 31 7.420 -8.174 -0.856 1.00 0.00 H new ATOM 0 HG LEU A 31 7.295 -6.754 -3.529 1.00 0.00 H new ATOM 0 HD11 LEU A 31 8.024 -8.930 -4.430 1.00 0.00 H new ATOM 0 HD12 LEU A 31 9.227 -8.239 -3.315 1.00 0.00 H new ATOM 0 HD13 LEU A 31 8.165 -9.560 -2.771 1.00 0.00 H new ATOM 0 HD21 LEU A 31 5.648 -8.478 -4.135 1.00 0.00 H new ATOM 0 HD22 LEU A 31 5.696 -9.102 -2.469 1.00 0.00 H new ATOM 0 HD23 LEU A 31 5.081 -7.463 -2.787 1.00 0.00 H new ATOM 476 N HIS A 32 6.135 -6.319 1.511 1.00 0.00 N ATOM 477 CA HIS A 32 6.456 -6.095 2.894 1.00 0.00 C ATOM 478 C HIS A 32 7.325 -7.234 3.371 1.00 0.00 C ATOM 479 O HIS A 32 6.838 -8.315 3.749 1.00 0.00 O ATOM 480 CB HIS A 32 5.198 -5.933 3.764 1.00 0.00 C ATOM 481 CG HIS A 32 5.481 -5.507 5.181 1.00 0.00 C ATOM 482 ND1 HIS A 32 5.067 -6.194 6.299 1.00 0.00 N ATOM 483 CD2 HIS A 32 6.137 -4.416 5.640 1.00 0.00 C ATOM 484 CE1 HIS A 32 5.472 -5.518 7.375 1.00 0.00 C ATOM 485 NE2 HIS A 32 6.132 -4.425 7.030 1.00 0.00 N ATOM 0 H HIS A 32 5.243 -6.784 1.345 1.00 0.00 H new ATOM 0 HA HIS A 32 7.000 -5.155 2.988 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.540 -5.198 3.300 1.00 0.00 H new ATOM 0 HB3 HIS A 32 4.657 -6.879 3.782 1.00 0.00 H new ATOM 0 HD2 HIS A 32 6.593 -3.657 5.022 1.00 0.00 H new ATOM 0 HE1 HIS A 32 5.286 -5.823 8.394 1.00 0.00 H new ATOM 0 HE2 HIS A 32 6.550 -3.734 7.653 1.00 0.00 H new ATOM 493 N LEU A 33 8.588 -7.006 3.269 1.00 0.00 N ATOM 494 CA LEU A 33 9.605 -7.938 3.622 1.00 0.00 C ATOM 495 C LEU A 33 10.820 -7.126 3.991 1.00 0.00 C ATOM 496 O LEU A 33 10.995 -6.826 5.177 1.00 0.00 O ATOM 497 CB LEU A 33 9.913 -8.869 2.431 1.00 0.00 C ATOM 498 CG LEU A 33 10.960 -9.967 2.671 1.00 0.00 C ATOM 499 CD1 LEU A 33 10.500 -10.933 3.756 1.00 0.00 C ATOM 500 CD2 LEU A 33 11.253 -10.711 1.378 1.00 0.00 C ATOM 501 OXT LEU A 33 11.541 -6.683 3.076 1.00 0.00 O ATOM 0 H LEU A 33 8.959 -6.122 2.920 1.00 0.00 H new ATOM 0 HA LEU A 33 9.292 -8.570 4.453 1.00 0.00 H new ATOM 0 HB2 LEU A 33 8.983 -9.346 2.122 1.00 0.00 H new ATOM 0 HB3 LEU A 33 10.249 -8.254 1.596 1.00 0.00 H new ATOM 0 HG LEU A 33 11.879 -9.492 3.014 1.00 0.00 H new ATOM 0 HD11 LEU A 33 11.260 -11.700 3.906 1.00 0.00 H new ATOM 0 HD12 LEU A 33 10.346 -10.388 4.687 1.00 0.00 H new ATOM 0 HD13 LEU A 33 9.565 -11.403 3.452 1.00 0.00 H new ATOM 0 HD21 LEU A 33 11.997 -11.486 1.565 1.00 0.00 H new ATOM 0 HD22 LEU A 33 10.337 -11.170 1.006 1.00 0.00 H new ATOM 0 HD23 LEU A 33 11.636 -10.012 0.635 1.00 0.00 H new TER 513 LEU A 33