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 25 ASN : amide:sc= 0 X(o=0,f=-0.055) USER MOD Set 1.2: A 26 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Set 2.1: A 21 LYS NZ :NH3+ 148:sc= 0.755 (180deg=0) USER MOD Set 2.2: A 32 HIS : no HE2:sc= 0.64 K(o=1.4,f=-0.9) USER MOD Single : A 1 ASP N :NH3+ -116:sc= 0.236 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -173:sc= 0.828 (180deg=0.592) USER MOD Single : A 8 LYS NZ :NH3+ 169:sc= -0.0119 (180deg=-0.144) USER MOD Single : A 10 ASN : amide:sc=-0.00729 K(o=-0.0073,f=-0.83) USER MOD Single : A 13 ASN : amide:sc= -1.01 K(o=-1,f=-2.9!) USER MOD Single : A 15 LYS NZ :NH3+ 170:sc=-0.00371 (180deg=-0.0949) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0.0862 USER MOD Single : A 27 ASN : amide:sc= -0.837 X(o=-0.84,f=-0.36) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -11.054 -3.608 -2.850 1.00 0.00 N ATOM 2 CA ASP A 1 -10.136 -4.671 -2.441 1.00 0.00 C ATOM 3 C ASP A 1 -8.816 -4.011 -2.071 1.00 0.00 C ATOM 4 O ASP A 1 -8.727 -2.778 -2.092 1.00 0.00 O ATOM 5 CB ASP A 1 -9.962 -5.690 -3.586 1.00 0.00 C ATOM 6 CG ASP A 1 -9.361 -7.001 -3.138 1.00 0.00 C ATOM 7 OD1 ASP A 1 -10.107 -7.872 -2.656 1.00 0.00 O ATOM 8 OD2 ASP A 1 -8.146 -7.194 -3.260 1.00 0.00 O ATOM 0 H1 ASP A 1 -11.853 -3.565 -2.186 1.00 0.00 H new ATOM 0 H2 ASP A 1 -10.553 -2.697 -2.848 1.00 0.00 H new ATOM 0 H3 ASP A 1 -11.409 -3.805 -3.807 1.00 0.00 H new ATOM 0 HA ASP A 1 -10.524 -5.221 -1.584 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -10.933 -5.881 -4.042 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -9.328 -5.253 -4.358 1.00 0.00 H new ATOM 15 N CYS A 2 -7.814 -4.781 -1.744 1.00 0.00 N ATOM 16 CA CYS A 2 -6.543 -4.239 -1.312 1.00 0.00 C ATOM 17 C CYS A 2 -5.712 -3.777 -2.497 1.00 0.00 C ATOM 18 O CYS A 2 -5.884 -4.273 -3.625 1.00 0.00 O ATOM 19 CB CYS A 2 -5.773 -5.283 -0.499 1.00 0.00 C ATOM 20 SG CYS A 2 -5.526 -6.889 -1.352 1.00 0.00 S ATOM 0 H CYS A 2 -7.850 -5.800 -1.767 1.00 0.00 H new ATOM 0 HA CYS A 2 -6.741 -3.372 -0.681 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -4.798 -4.873 -0.237 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.306 -5.461 0.435 1.00 0.00 H new ATOM 25 N LEU A 3 -4.837 -2.821 -2.254 1.00 0.00 N ATOM 26 CA LEU A 3 -3.945 -2.327 -3.269 1.00 0.00 C ATOM 27 C LEU A 3 -2.878 -3.353 -3.484 1.00 0.00 C ATOM 28 O LEU A 3 -2.307 -3.879 -2.523 1.00 0.00 O ATOM 29 CB LEU A 3 -3.310 -1.021 -2.856 1.00 0.00 C ATOM 30 CG LEU A 3 -4.250 0.096 -2.489 1.00 0.00 C ATOM 31 CD1 LEU A 3 -3.454 1.288 -2.038 1.00 0.00 C ATOM 32 CD2 LEU A 3 -5.126 0.468 -3.662 1.00 0.00 C ATOM 0 H LEU A 3 -4.729 -2.369 -1.346 1.00 0.00 H new ATOM 0 HA LEU A 3 -4.508 -2.147 -4.185 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -2.659 -1.213 -2.003 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -2.674 -0.678 -3.672 1.00 0.00 H new ATOM 0 HG LEU A 3 -4.897 -0.239 -1.678 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -4.132 2.099 -1.772 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -2.853 1.017 -1.170 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -2.798 1.614 -2.845 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -5.797 1.277 -3.373 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -4.501 0.794 -4.494 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -5.713 -0.398 -3.967 1.00 0.00 H new ATOM 44 N LYS A 4 -2.611 -3.637 -4.708 1.00 0.00 N ATOM 45 CA LYS A 4 -1.728 -4.712 -5.057 1.00 0.00 C ATOM 46 C LYS A 4 -0.346 -4.198 -5.416 1.00 0.00 C ATOM 47 O LYS A 4 -0.100 -2.990 -5.363 1.00 0.00 O ATOM 48 CB LYS A 4 -2.387 -5.545 -6.154 1.00 0.00 C ATOM 49 CG LYS A 4 -3.781 -5.951 -5.704 1.00 0.00 C ATOM 50 CD LYS A 4 -4.539 -6.836 -6.655 1.00 0.00 C ATOM 51 CE LYS A 4 -5.950 -7.047 -6.107 1.00 0.00 C ATOM 52 NZ LYS A 4 -5.931 -7.524 -4.696 1.00 0.00 N ATOM 0 H LYS A 4 -2.997 -3.133 -5.506 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.564 -5.365 -4.200 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -2.443 -4.971 -7.079 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -1.787 -6.431 -6.364 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -3.699 -6.464 -4.746 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -4.366 -5.047 -5.533 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -4.582 -6.379 -7.644 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -4.030 -7.793 -6.768 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -6.507 -6.112 -6.167 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -6.476 -7.771 -6.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -6.897 -7.768 -4.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -5.323 -8.365 -4.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -5.559 -6.773 -4.081 1.00 0.00 H new ATOM 66 N PHE A 5 0.554 -5.104 -5.720 1.00 0.00 N ATOM 67 CA PHE A 5 1.942 -4.769 -5.985 1.00 0.00 C ATOM 68 C PHE A 5 2.066 -3.798 -7.154 1.00 0.00 C ATOM 69 O PHE A 5 1.627 -4.082 -8.279 1.00 0.00 O ATOM 70 CB PHE A 5 2.760 -6.047 -6.218 1.00 0.00 C ATOM 71 CG PHE A 5 4.252 -5.840 -6.321 1.00 0.00 C ATOM 72 CD1 PHE A 5 4.972 -5.348 -5.244 1.00 0.00 C ATOM 73 CD2 PHE A 5 4.932 -6.147 -7.482 1.00 0.00 C ATOM 74 CE1 PHE A 5 6.336 -5.168 -5.327 1.00 0.00 C ATOM 75 CE2 PHE A 5 6.298 -5.971 -7.568 1.00 0.00 C ATOM 76 CZ PHE A 5 7.000 -5.481 -6.489 1.00 0.00 C ATOM 0 H PHE A 5 0.347 -6.100 -5.792 1.00 0.00 H new ATOM 0 HA PHE A 5 2.348 -4.262 -5.110 1.00 0.00 H new ATOM 0 HB2 PHE A 5 2.560 -6.742 -5.402 1.00 0.00 H new ATOM 0 HB3 PHE A 5 2.410 -6.522 -7.134 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.457 -5.102 -4.327 1.00 0.00 H new ATOM 0 HD2 PHE A 5 4.389 -6.530 -8.333 1.00 0.00 H new ATOM 0 HE1 PHE A 5 6.883 -4.781 -4.480 1.00 0.00 H new ATOM 0 HE2 PHE A 5 6.817 -6.218 -8.482 1.00 0.00 H new ATOM 0 HZ PHE A 5 8.069 -5.343 -6.556 1.00 0.00 H new ATOM 86 N GLY A 6 2.610 -2.639 -6.862 1.00 0.00 N ATOM 87 CA GLY A 6 2.791 -1.632 -7.863 1.00 0.00 C ATOM 88 C GLY A 6 1.684 -0.605 -7.864 1.00 0.00 C ATOM 89 O GLY A 6 1.765 0.403 -8.587 1.00 0.00 O ATOM 0 H GLY A 6 2.934 -2.376 -5.931 1.00 0.00 H new ATOM 0 HA2 GLY A 6 3.745 -1.131 -7.700 1.00 0.00 H new ATOM 0 HA3 GLY A 6 2.843 -2.105 -8.843 1.00 0.00 H new ATOM 93 N TRP A 7 0.654 -0.821 -7.057 1.00 0.00 N ATOM 94 CA TRP A 7 -0.454 0.115 -7.020 1.00 0.00 C ATOM 95 C TRP A 7 -0.053 1.317 -6.209 1.00 0.00 C ATOM 96 O TRP A 7 0.701 1.180 -5.239 1.00 0.00 O ATOM 97 CB TRP A 7 -1.729 -0.509 -6.425 1.00 0.00 C ATOM 98 CG TRP A 7 -2.405 -1.538 -7.295 1.00 0.00 C ATOM 99 CD1 TRP A 7 -1.813 -2.413 -8.147 1.00 0.00 C ATOM 100 CD2 TRP A 7 -3.811 -1.808 -7.360 1.00 0.00 C ATOM 101 NE1 TRP A 7 -2.762 -3.214 -8.739 1.00 0.00 N ATOM 102 CE2 TRP A 7 -3.994 -2.859 -8.274 1.00 0.00 C ATOM 103 CE3 TRP A 7 -4.929 -1.261 -6.735 1.00 0.00 C ATOM 104 CZ2 TRP A 7 -5.249 -3.373 -8.574 1.00 0.00 C ATOM 105 CZ3 TRP A 7 -6.173 -1.770 -7.033 1.00 0.00 C ATOM 106 CH2 TRP A 7 -6.323 -2.815 -7.944 1.00 0.00 C ATOM 0 H TRP A 7 0.565 -1.621 -6.431 1.00 0.00 H new ATOM 0 HA TRP A 7 -0.684 0.402 -8.046 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -1.477 -0.972 -5.471 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -2.441 0.289 -6.214 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -0.751 -2.472 -8.333 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -2.575 -3.954 -9.416 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -4.822 -0.451 -6.028 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -5.370 -4.183 -9.278 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -7.046 -1.353 -6.554 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -7.313 -3.192 -8.156 1.00 0.00 H new ATOM 117 N LYS A 8 -0.506 2.486 -6.603 1.00 0.00 N ATOM 118 CA LYS A 8 -0.173 3.673 -5.868 1.00 0.00 C ATOM 119 C LYS A 8 -0.976 3.698 -4.576 1.00 0.00 C ATOM 120 O LYS A 8 -2.177 3.374 -4.563 1.00 0.00 O ATOM 121 CB LYS A 8 -0.314 4.962 -6.733 1.00 0.00 C ATOM 122 CG LYS A 8 -1.726 5.416 -7.106 1.00 0.00 C ATOM 123 CD LYS A 8 -2.340 6.288 -6.013 1.00 0.00 C ATOM 124 CE LYS A 8 -3.733 6.755 -6.379 1.00 0.00 C ATOM 125 NZ LYS A 8 -4.679 5.631 -6.522 1.00 0.00 N ATOM 0 H LYS A 8 -1.099 2.634 -7.420 1.00 0.00 H new ATOM 0 HA LYS A 8 0.883 3.653 -5.598 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.171 5.779 -6.199 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.244 4.809 -7.657 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.695 5.973 -8.043 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.357 4.544 -7.275 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.379 5.726 -5.080 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.701 7.154 -5.838 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.098 7.439 -5.613 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.693 7.315 -7.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -5.649 6.000 -6.587 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.454 5.095 -7.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.602 5.005 -5.695 1.00 0.00 H new ATOM 139 N CYS A 9 -0.333 4.036 -3.523 1.00 0.00 N ATOM 140 CA CYS A 9 -0.929 3.981 -2.216 1.00 0.00 C ATOM 141 C CYS A 9 -1.035 5.371 -1.608 1.00 0.00 C ATOM 142 O CYS A 9 -0.859 6.382 -2.301 1.00 0.00 O ATOM 143 CB CYS A 9 -0.065 3.072 -1.345 1.00 0.00 C ATOM 144 SG CYS A 9 1.688 3.573 -1.307 1.00 0.00 S ATOM 0 H CYS A 9 0.633 4.364 -3.529 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.942 3.584 -2.284 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.459 3.072 -0.329 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.136 2.049 -1.715 1.00 0.00 H new ATOM 149 N ASN A 10 -1.360 5.421 -0.341 1.00 0.00 N ATOM 150 CA ASN A 10 -1.413 6.648 0.405 1.00 0.00 C ATOM 151 C ASN A 10 -0.458 6.523 1.573 1.00 0.00 C ATOM 152 O ASN A 10 -0.613 5.630 2.407 1.00 0.00 O ATOM 153 CB ASN A 10 -2.838 6.964 0.896 1.00 0.00 C ATOM 154 CG ASN A 10 -3.788 7.390 -0.215 1.00 0.00 C ATOM 155 OD1 ASN A 10 -3.387 7.985 -1.220 1.00 0.00 O ATOM 156 ND2 ASN A 10 -5.047 7.104 -0.049 1.00 0.00 N ATOM 0 H ASN A 10 -1.599 4.595 0.208 1.00 0.00 H new ATOM 0 HA ASN A 10 -1.121 7.476 -0.242 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -3.245 6.083 1.392 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -2.788 7.756 1.643 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -5.729 7.372 -0.759 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -5.352 6.612 0.791 1.00 0.00 H new ATOM 163 N PRO A 11 0.541 7.408 1.662 1.00 0.00 N ATOM 164 CA PRO A 11 1.619 7.331 2.675 1.00 0.00 C ATOM 165 C PRO A 11 1.135 7.299 4.137 1.00 0.00 C ATOM 166 O PRO A 11 1.844 6.811 5.026 1.00 0.00 O ATOM 167 CB PRO A 11 2.453 8.592 2.418 1.00 0.00 C ATOM 168 CG PRO A 11 1.580 9.479 1.607 1.00 0.00 C ATOM 169 CD PRO A 11 0.724 8.574 0.780 1.00 0.00 C ATOM 0 HA PRO A 11 2.166 6.394 2.568 1.00 0.00 H new ATOM 0 HB2 PRO A 11 2.740 9.071 3.354 1.00 0.00 H new ATOM 0 HB3 PRO A 11 3.374 8.353 1.886 1.00 0.00 H new ATOM 0 HG2 PRO A 11 0.969 10.116 2.247 1.00 0.00 H new ATOM 0 HG3 PRO A 11 2.174 10.139 0.975 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -0.227 9.040 0.522 1.00 0.00 H new ATOM 0 HD3 PRO A 11 1.210 8.301 -0.157 1.00 0.00 H new ATOM 177 N ARG A 12 -0.049 7.797 4.387 1.00 0.00 N ATOM 178 CA ARG A 12 -0.576 7.837 5.735 1.00 0.00 C ATOM 179 C ARG A 12 -1.507 6.666 6.021 1.00 0.00 C ATOM 180 O ARG A 12 -1.595 6.185 7.153 1.00 0.00 O ATOM 181 CB ARG A 12 -1.287 9.139 5.949 1.00 0.00 C ATOM 182 CG ARG A 12 -0.367 10.329 5.767 1.00 0.00 C ATOM 183 CD ARG A 12 -1.101 11.628 5.888 1.00 0.00 C ATOM 184 NE ARG A 12 -0.274 12.747 5.428 1.00 0.00 N ATOM 185 CZ ARG A 12 -0.739 13.817 4.771 1.00 0.00 C ATOM 186 NH1 ARG A 12 -2.053 14.032 4.695 1.00 0.00 N ATOM 187 NH2 ARG A 12 0.108 14.683 4.234 1.00 0.00 N ATOM 0 H ARG A 12 -0.671 8.182 3.676 1.00 0.00 H new ATOM 0 HA ARG A 12 0.259 7.753 6.430 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.120 9.215 5.250 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.710 9.159 6.953 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.427 10.291 6.512 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.111 10.272 4.789 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -2.019 11.586 5.303 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -1.392 11.789 6.926 1.00 0.00 H new ATOM 0 HE ARG A 12 0.727 12.708 5.622 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -2.703 13.382 5.137 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -2.408 14.847 4.195 1.00 0.00 H new ATOM 0 HH21 ARG A 12 1.113 14.534 4.321 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -0.245 15.498 3.733 1.00 0.00 H new ATOM 201 N ASN A 13 -2.160 6.191 5.000 1.00 0.00 N ATOM 202 CA ASN A 13 -3.115 5.091 5.143 1.00 0.00 C ATOM 203 C ASN A 13 -2.785 3.987 4.184 1.00 0.00 C ATOM 204 O ASN A 13 -2.911 4.151 2.977 1.00 0.00 O ATOM 205 CB ASN A 13 -4.570 5.548 4.937 1.00 0.00 C ATOM 206 CG ASN A 13 -5.558 4.379 5.032 1.00 0.00 C ATOM 207 OD1 ASN A 13 -5.883 3.738 4.035 1.00 0.00 O ATOM 208 ND2 ASN A 13 -6.031 4.095 6.211 1.00 0.00 N ATOM 0 H ASN A 13 -2.059 6.540 4.047 1.00 0.00 H new ATOM 0 HA ASN A 13 -3.029 4.725 6.166 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -4.824 6.299 5.685 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -4.666 6.025 3.962 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -6.689 3.324 6.324 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -5.744 4.644 7.021 1.00 0.00 H new ATOM 215 N ASP A 14 -2.368 2.879 4.715 1.00 0.00 N ATOM 216 CA ASP A 14 -1.967 1.739 3.913 1.00 0.00 C ATOM 217 C ASP A 14 -3.144 0.821 3.676 1.00 0.00 C ATOM 218 O ASP A 14 -3.785 0.359 4.627 1.00 0.00 O ATOM 219 CB ASP A 14 -0.877 0.956 4.627 1.00 0.00 C ATOM 220 CG ASP A 14 -0.283 -0.179 3.802 1.00 0.00 C ATOM 221 OD1 ASP A 14 -0.960 -1.212 3.570 1.00 0.00 O ATOM 222 OD2 ASP A 14 0.889 -0.066 3.407 1.00 0.00 O ATOM 0 H ASP A 14 -2.292 2.728 5.721 1.00 0.00 H new ATOM 0 HA ASP A 14 -1.594 2.110 2.958 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -0.078 1.642 4.910 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -1.286 0.544 5.550 1.00 0.00 H new ATOM 227 N LYS A 15 -3.440 0.582 2.429 1.00 0.00 N ATOM 228 CA LYS A 15 -4.473 -0.350 2.042 1.00 0.00 C ATOM 229 C LYS A 15 -3.912 -1.415 1.134 1.00 0.00 C ATOM 230 O LYS A 15 -4.652 -2.067 0.391 1.00 0.00 O ATOM 231 CB LYS A 15 -5.657 0.355 1.369 1.00 0.00 C ATOM 232 CG LYS A 15 -6.589 1.054 2.339 1.00 0.00 C ATOM 233 CD LYS A 15 -7.143 0.057 3.348 1.00 0.00 C ATOM 234 CE LYS A 15 -8.110 0.692 4.305 1.00 0.00 C ATOM 235 NZ LYS A 15 -9.342 1.172 3.641 1.00 0.00 N ATOM 0 H LYS A 15 -2.970 1.030 1.643 1.00 0.00 H new ATOM 0 HA LYS A 15 -4.844 -0.820 2.953 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -5.275 1.086 0.657 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -6.227 -0.378 0.798 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -6.055 1.849 2.859 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -7.408 1.523 1.794 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -7.641 -0.755 2.818 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -6.319 -0.386 3.908 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -8.376 -0.030 5.077 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -7.623 1.529 4.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -10.041 1.445 4.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -9.118 1.996 3.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -9.734 0.414 3.047 1.00 0.00 H new ATOM 249 N CYS A 16 -2.621 -1.634 1.224 1.00 0.00 N ATOM 250 CA CYS A 16 -1.978 -2.617 0.388 1.00 0.00 C ATOM 251 C CYS A 16 -2.304 -4.016 0.927 1.00 0.00 C ATOM 252 O CYS A 16 -2.644 -4.171 2.113 1.00 0.00 O ATOM 253 CB CYS A 16 -0.460 -2.389 0.332 1.00 0.00 C ATOM 254 SG CYS A 16 0.058 -0.685 -0.139 1.00 0.00 S ATOM 0 H CYS A 16 -1.998 -1.145 1.867 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.354 -2.524 -0.631 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.037 -2.624 1.309 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.029 -3.093 -0.380 1.00 0.00 H new ATOM 259 N CYS A 17 -2.251 -5.001 0.064 1.00 0.00 N ATOM 260 CA CYS A 17 -2.577 -6.391 0.406 1.00 0.00 C ATOM 261 C CYS A 17 -1.683 -6.973 1.522 1.00 0.00 C ATOM 262 O CYS A 17 -0.679 -6.380 1.909 1.00 0.00 O ATOM 263 CB CYS A 17 -2.518 -7.264 -0.851 1.00 0.00 C ATOM 264 SG CYS A 17 -3.674 -6.752 -2.182 1.00 0.00 S ATOM 0 H CYS A 17 -1.979 -4.873 -0.911 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.591 -6.391 0.806 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.501 -7.248 -1.243 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.736 -8.295 -0.573 1.00 0.00 H new ATOM 269 N SER A 18 -2.085 -8.101 2.053 1.00 0.00 N ATOM 270 CA SER A 18 -1.362 -8.781 3.104 1.00 0.00 C ATOM 271 C SER A 18 0.010 -9.257 2.603 1.00 0.00 C ATOM 272 O SER A 18 0.104 -10.042 1.650 1.00 0.00 O ATOM 273 CB SER A 18 -2.204 -9.951 3.577 1.00 0.00 C ATOM 274 OG SER A 18 -3.510 -9.501 3.931 1.00 0.00 O ATOM 0 H SER A 18 -2.937 -8.582 1.764 1.00 0.00 H new ATOM 0 HA SER A 18 -1.181 -8.098 3.934 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.270 -10.703 2.791 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.730 -10.428 4.435 1.00 0.00 H new ATOM 0 HG SER A 18 -4.048 -10.263 4.234 1.00 0.00 H new ATOM 280 N GLY A 19 1.059 -8.772 3.231 1.00 0.00 N ATOM 281 CA GLY A 19 2.406 -9.097 2.809 1.00 0.00 C ATOM 282 C GLY A 19 2.941 -8.038 1.884 1.00 0.00 C ATOM 283 O GLY A 19 4.023 -8.172 1.301 1.00 0.00 O ATOM 0 H GLY A 19 1.006 -8.150 4.037 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.054 -9.187 3.681 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.412 -10.064 2.306 1.00 0.00 H new ATOM 287 N LEU A 20 2.185 -6.986 1.759 1.00 0.00 N ATOM 288 CA LEU A 20 2.504 -5.887 0.913 1.00 0.00 C ATOM 289 C LEU A 20 2.391 -4.622 1.763 1.00 0.00 C ATOM 290 O LEU A 20 1.587 -4.582 2.708 1.00 0.00 O ATOM 291 CB LEU A 20 1.455 -5.851 -0.183 1.00 0.00 C ATOM 292 CG LEU A 20 1.848 -5.289 -1.515 1.00 0.00 C ATOM 293 CD1 LEU A 20 2.815 -6.229 -2.187 1.00 0.00 C ATOM 294 CD2 LEU A 20 0.632 -5.119 -2.358 1.00 0.00 C ATOM 0 H LEU A 20 1.304 -6.872 2.261 1.00 0.00 H new ATOM 0 HA LEU A 20 3.502 -5.967 0.481 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.103 -6.870 -0.342 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.607 -5.274 0.186 1.00 0.00 H new ATOM 0 HG LEU A 20 2.327 -4.319 -1.380 1.00 0.00 H new ATOM 0 HD11 LEU A 20 3.103 -5.823 -3.157 1.00 0.00 H new ATOM 0 HD12 LEU A 20 3.702 -6.345 -1.564 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.341 -7.200 -2.327 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.916 -4.710 -3.328 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.149 -6.086 -2.499 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -0.060 -4.436 -1.865 1.00 0.00 H new ATOM 306 N LYS A 21 3.182 -3.624 1.483 1.00 0.00 N ATOM 307 CA LYS A 21 3.117 -2.389 2.223 1.00 0.00 C ATOM 308 C LYS A 21 3.515 -1.207 1.364 1.00 0.00 C ATOM 309 O LYS A 21 4.424 -1.298 0.523 1.00 0.00 O ATOM 310 CB LYS A 21 3.967 -2.462 3.500 1.00 0.00 C ATOM 311 CG LYS A 21 3.924 -1.189 4.349 1.00 0.00 C ATOM 312 CD LYS A 21 4.612 -1.338 5.695 1.00 0.00 C ATOM 313 CE LYS A 21 3.841 -2.267 6.625 1.00 0.00 C ATOM 314 NZ LYS A 21 4.456 -2.341 7.967 1.00 0.00 N ATOM 0 H LYS A 21 3.884 -3.640 0.743 1.00 0.00 H new ATOM 0 HA LYS A 21 2.080 -2.240 2.523 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.625 -3.302 4.105 1.00 0.00 H new ATOM 0 HB3 LYS A 21 5.001 -2.668 3.225 1.00 0.00 H new ATOM 0 HG2 LYS A 21 4.396 -0.376 3.796 1.00 0.00 H new ATOM 0 HG3 LYS A 21 2.884 -0.904 4.510 1.00 0.00 H new ATOM 0 HD2 LYS A 21 5.620 -1.726 5.547 1.00 0.00 H new ATOM 0 HD3 LYS A 21 4.713 -0.358 6.162 1.00 0.00 H new ATOM 0 HE2 LYS A 21 2.813 -1.917 6.716 1.00 0.00 H new ATOM 0 HE3 LYS A 21 3.801 -3.265 6.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 3.714 -2.489 8.681 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 5.129 -3.134 7.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 4.958 -1.453 8.168 1.00 0.00 H new ATOM 328 N CYS A 22 2.825 -0.132 1.572 1.00 0.00 N ATOM 329 CA CYS A 22 3.040 1.124 0.898 1.00 0.00 C ATOM 330 C CYS A 22 4.417 1.672 1.242 1.00 0.00 C ATOM 331 O CYS A 22 4.868 1.583 2.396 1.00 0.00 O ATOM 332 CB CYS A 22 1.943 2.113 1.325 1.00 0.00 C ATOM 333 SG CYS A 22 2.095 3.803 0.652 1.00 0.00 S ATOM 0 H CYS A 22 2.060 -0.096 2.245 1.00 0.00 H new ATOM 0 HA CYS A 22 2.993 0.977 -0.181 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.977 1.708 1.024 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.938 2.174 2.413 1.00 0.00 H new ATOM 338 N GLY A 23 5.104 2.171 0.238 1.00 0.00 N ATOM 339 CA GLY A 23 6.408 2.751 0.433 1.00 0.00 C ATOM 340 C GLY A 23 6.352 4.023 1.253 1.00 0.00 C ATOM 341 O GLY A 23 5.324 4.713 1.285 1.00 0.00 O ATOM 0 H GLY A 23 4.775 2.185 -0.727 1.00 0.00 H new ATOM 0 HA2 GLY A 23 7.054 2.028 0.931 1.00 0.00 H new ATOM 0 HA3 GLY A 23 6.857 2.965 -0.537 1.00 0.00 H new ATOM 345 N SER A 24 7.418 4.306 1.937 1.00 0.00 N ATOM 346 CA SER A 24 7.525 5.489 2.739 1.00 0.00 C ATOM 347 C SER A 24 8.025 6.661 1.890 1.00 0.00 C ATOM 348 O SER A 24 7.416 7.741 1.867 1.00 0.00 O ATOM 349 CB SER A 24 8.452 5.191 3.910 1.00 0.00 C ATOM 350 OG SER A 24 9.576 4.430 3.462 1.00 0.00 O ATOM 0 H SER A 24 8.249 3.715 1.955 1.00 0.00 H new ATOM 0 HA SER A 24 6.550 5.779 3.130 1.00 0.00 H new ATOM 0 HB2 SER A 24 8.790 6.123 4.363 1.00 0.00 H new ATOM 0 HB3 SER A 24 7.913 4.640 4.680 1.00 0.00 H new ATOM 0 HG SER A 24 10.168 4.244 4.220 1.00 0.00 H new ATOM 356 N ASN A 25 9.109 6.430 1.171 1.00 0.00 N ATOM 357 CA ASN A 25 9.677 7.438 0.285 1.00 0.00 C ATOM 358 C ASN A 25 8.947 7.407 -1.043 1.00 0.00 C ATOM 359 O ASN A 25 8.701 8.445 -1.666 1.00 0.00 O ATOM 360 CB ASN A 25 11.187 7.209 0.075 1.00 0.00 C ATOM 361 CG ASN A 25 11.819 8.196 -0.911 1.00 0.00 C ATOM 362 OD1 ASN A 25 11.854 7.948 -2.118 1.00 0.00 O ATOM 363 ND2 ASN A 25 12.340 9.288 -0.416 1.00 0.00 N ATOM 0 H ASN A 25 9.619 5.547 1.182 1.00 0.00 H new ATOM 0 HA ASN A 25 9.554 8.418 0.746 1.00 0.00 H new ATOM 0 HB2 ASN A 25 11.696 7.289 1.035 1.00 0.00 H new ATOM 0 HB3 ASN A 25 11.346 6.193 -0.286 1.00 0.00 H new ATOM 0 HD21 ASN A 25 12.791 9.963 -1.033 1.00 0.00 H new ATOM 0 HD22 ASN A 25 12.295 9.465 0.588 1.00 0.00 H new ATOM 370 N HIS A 26 8.573 6.218 -1.447 1.00 0.00 N ATOM 371 CA HIS A 26 7.845 6.013 -2.684 1.00 0.00 C ATOM 372 C HIS A 26 6.346 6.074 -2.420 1.00 0.00 C ATOM 373 O HIS A 26 5.918 6.227 -1.273 1.00 0.00 O ATOM 374 CB HIS A 26 8.237 4.680 -3.344 1.00 0.00 C ATOM 375 CG HIS A 26 9.631 4.636 -3.886 1.00 0.00 C ATOM 376 ND1 HIS A 26 9.947 4.570 -5.227 1.00 0.00 N ATOM 377 CD2 HIS A 26 10.792 4.620 -3.234 1.00 0.00 C ATOM 378 CE1 HIS A 26 11.274 4.513 -5.334 1.00 0.00 C ATOM 379 NE2 HIS A 26 11.843 4.542 -4.143 1.00 0.00 N ATOM 0 H HIS A 26 8.763 5.360 -0.929 1.00 0.00 H new ATOM 0 HA HIS A 26 8.109 6.810 -3.379 1.00 0.00 H new ATOM 0 HB2 HIS A 26 8.121 3.880 -2.613 1.00 0.00 H new ATOM 0 HB3 HIS A 26 7.540 4.473 -4.156 1.00 0.00 H new ATOM 0 HD2 HIS A 26 10.902 4.661 -2.160 1.00 0.00 H new ATOM 0 HE1 HIS A 26 11.811 4.451 -6.269 1.00 0.00 H new ATOM 0 HE2 HIS A 26 12.841 4.513 -3.934 1.00 0.00 H new ATOM 387 N ASN A 27 5.559 5.936 -3.459 1.00 0.00 N ATOM 388 CA ASN A 27 4.113 6.068 -3.354 1.00 0.00 C ATOM 389 C ASN A 27 3.414 4.826 -3.916 1.00 0.00 C ATOM 390 O ASN A 27 2.277 4.874 -4.383 1.00 0.00 O ATOM 391 CB ASN A 27 3.647 7.340 -4.093 1.00 0.00 C ATOM 392 CG ASN A 27 2.166 7.673 -3.875 1.00 0.00 C ATOM 393 OD1 ASN A 27 1.494 8.187 -4.783 1.00 0.00 O ATOM 394 ND2 ASN A 27 1.662 7.429 -2.684 1.00 0.00 N ATOM 0 H ASN A 27 5.894 5.730 -4.400 1.00 0.00 H new ATOM 0 HA ASN A 27 3.844 6.156 -2.302 1.00 0.00 H new ATOM 0 HB2 ASN A 27 4.252 8.184 -3.762 1.00 0.00 H new ATOM 0 HB3 ASN A 27 3.829 7.216 -5.161 1.00 0.00 H new ATOM 0 HD21 ASN A 27 0.690 7.664 -2.484 1.00 0.00 H new ATOM 0 HD22 ASN A 27 2.244 7.005 -1.961 1.00 0.00 H new ATOM 401 N TRP A 28 4.062 3.714 -3.827 1.00 0.00 N ATOM 402 CA TRP A 28 3.474 2.488 -4.312 1.00 0.00 C ATOM 403 C TRP A 28 3.545 1.361 -3.296 1.00 0.00 C ATOM 404 O TRP A 28 4.349 1.395 -2.352 1.00 0.00 O ATOM 405 CB TRP A 28 4.067 2.042 -5.662 1.00 0.00 C ATOM 406 CG TRP A 28 5.569 2.009 -5.718 1.00 0.00 C ATOM 407 CD1 TRP A 28 6.427 1.792 -4.689 1.00 0.00 C ATOM 408 CD2 TRP A 28 6.380 2.124 -6.882 1.00 0.00 C ATOM 409 NE1 TRP A 28 7.708 1.812 -5.131 1.00 0.00 N ATOM 410 CE2 TRP A 28 7.713 2.000 -6.468 1.00 0.00 C ATOM 411 CE3 TRP A 28 6.114 2.331 -8.233 1.00 0.00 C ATOM 412 CZ2 TRP A 28 8.773 2.068 -7.339 1.00 0.00 C ATOM 413 CZ3 TRP A 28 7.174 2.401 -9.105 1.00 0.00 C ATOM 414 CH2 TRP A 28 8.488 2.268 -8.657 1.00 0.00 C ATOM 0 H TRP A 28 4.995 3.617 -3.427 1.00 0.00 H new ATOM 0 HA TRP A 28 2.421 2.717 -4.473 1.00 0.00 H new ATOM 0 HB2 TRP A 28 3.688 1.047 -5.897 1.00 0.00 H new ATOM 0 HB3 TRP A 28 3.704 2.713 -6.440 1.00 0.00 H new ATOM 0 HD1 TRP A 28 6.131 1.627 -3.664 1.00 0.00 H new ATOM 0 HE1 TRP A 28 8.537 1.702 -4.546 1.00 0.00 H new ATOM 0 HE3 TRP A 28 5.099 2.434 -8.587 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 9.791 1.967 -6.994 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 6.986 2.562 -10.156 1.00 0.00 H new ATOM 0 HH2 TRP A 28 9.297 2.325 -9.370 1.00 0.00 H new ATOM 425 N CYS A 29 2.689 0.402 -3.486 1.00 0.00 N ATOM 426 CA CYS A 29 2.645 -0.803 -2.698 1.00 0.00 C ATOM 427 C CYS A 29 3.753 -1.759 -3.135 1.00 0.00 C ATOM 428 O CYS A 29 3.748 -2.252 -4.274 1.00 0.00 O ATOM 429 CB CYS A 29 1.280 -1.471 -2.879 1.00 0.00 C ATOM 430 SG CYS A 29 -0.137 -0.558 -2.169 1.00 0.00 S ATOM 0 H CYS A 29 1.977 0.434 -4.216 1.00 0.00 H new ATOM 0 HA CYS A 29 2.795 -0.554 -1.648 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.102 -1.613 -3.945 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.316 -2.462 -2.427 1.00 0.00 H new ATOM 435 N LYS A 30 4.705 -1.989 -2.254 1.00 0.00 N ATOM 436 CA LYS A 30 5.808 -2.908 -2.503 1.00 0.00 C ATOM 437 C LYS A 30 5.662 -4.077 -1.552 1.00 0.00 C ATOM 438 O LYS A 30 4.748 -4.072 -0.721 1.00 0.00 O ATOM 439 CB LYS A 30 7.163 -2.213 -2.268 1.00 0.00 C ATOM 440 CG LYS A 30 7.450 -1.038 -3.201 1.00 0.00 C ATOM 441 CD LYS A 30 7.677 -1.455 -4.655 1.00 0.00 C ATOM 442 CE LYS A 30 8.968 -2.229 -4.819 1.00 0.00 C ATOM 443 NZ LYS A 30 9.296 -2.468 -6.234 1.00 0.00 N ATOM 0 H LYS A 30 4.740 -1.543 -1.337 1.00 0.00 H new ATOM 0 HA LYS A 30 5.780 -3.245 -3.539 1.00 0.00 H new ATOM 0 HB2 LYS A 30 7.200 -1.858 -1.238 1.00 0.00 H new ATOM 0 HB3 LYS A 30 7.958 -2.950 -2.380 1.00 0.00 H new ATOM 0 HG2 LYS A 30 6.616 -0.338 -3.158 1.00 0.00 H new ATOM 0 HG3 LYS A 30 8.331 -0.506 -2.842 1.00 0.00 H new ATOM 0 HD2 LYS A 30 6.840 -2.066 -4.993 1.00 0.00 H new ATOM 0 HD3 LYS A 30 7.701 -0.568 -5.289 1.00 0.00 H new ATOM 0 HE2 LYS A 30 9.782 -1.679 -4.347 1.00 0.00 H new ATOM 0 HE3 LYS A 30 8.886 -3.184 -4.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 10.187 -3.001 -6.299 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 8.532 -3.015 -6.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 9.401 -1.557 -6.725 1.00 0.00 H new ATOM 457 N LEU A 31 6.531 -5.064 -1.650 1.00 0.00 N ATOM 458 CA LEU A 31 6.455 -6.215 -0.762 1.00 0.00 C ATOM 459 C LEU A 31 6.797 -5.798 0.651 1.00 0.00 C ATOM 460 O LEU A 31 7.599 -4.879 0.860 1.00 0.00 O ATOM 461 CB LEU A 31 7.409 -7.333 -1.207 1.00 0.00 C ATOM 462 CG LEU A 31 7.167 -7.950 -2.591 1.00 0.00 C ATOM 463 CD1 LEU A 31 8.202 -9.021 -2.869 1.00 0.00 C ATOM 464 CD2 LEU A 31 5.767 -8.537 -2.692 1.00 0.00 C ATOM 0 H LEU A 31 7.292 -5.096 -2.328 1.00 0.00 H new ATOM 0 HA LEU A 31 5.435 -6.598 -0.801 1.00 0.00 H new ATOM 0 HB2 LEU A 31 8.425 -6.939 -1.186 1.00 0.00 H new ATOM 0 HB3 LEU A 31 7.361 -8.132 -0.467 1.00 0.00 H new ATOM 0 HG LEU A 31 7.258 -7.160 -3.337 1.00 0.00 H new ATOM 0 HD11 LEU A 31 8.023 -9.454 -3.853 1.00 0.00 H new ATOM 0 HD12 LEU A 31 9.198 -8.580 -2.843 1.00 0.00 H new ATOM 0 HD13 LEU A 31 8.131 -9.801 -2.111 1.00 0.00 H new ATOM 0 HD21 LEU A 31 5.623 -8.967 -3.683 1.00 0.00 H new ATOM 0 HD22 LEU A 31 5.643 -9.314 -1.938 1.00 0.00 H new ATOM 0 HD23 LEU A 31 5.030 -7.751 -2.528 1.00 0.00 H new ATOM 476 N HIS A 32 6.181 -6.421 1.621 1.00 0.00 N ATOM 477 CA HIS A 32 6.501 -6.124 2.981 1.00 0.00 C ATOM 478 C HIS A 32 7.699 -6.955 3.383 1.00 0.00 C ATOM 479 O HIS A 32 7.578 -8.108 3.831 1.00 0.00 O ATOM 480 CB HIS A 32 5.310 -6.336 3.925 1.00 0.00 C ATOM 481 CG HIS A 32 5.551 -5.876 5.340 1.00 0.00 C ATOM 482 ND1 HIS A 32 5.050 -6.506 6.456 1.00 0.00 N ATOM 483 CD2 HIS A 32 6.231 -4.796 5.800 1.00 0.00 C ATOM 484 CE1 HIS A 32 5.424 -5.816 7.529 1.00 0.00 C ATOM 485 NE2 HIS A 32 6.149 -4.760 7.187 1.00 0.00 N ATOM 0 H HIS A 32 5.461 -7.131 1.491 1.00 0.00 H new ATOM 0 HA HIS A 32 6.747 -5.065 3.065 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.446 -5.806 3.525 1.00 0.00 H new ATOM 0 HB3 HIS A 32 5.056 -7.396 3.938 1.00 0.00 H new ATOM 0 HD1 HIS A 32 4.488 -7.357 6.459 1.00 0.00 H new ATOM 0 HD2 HIS A 32 6.753 -4.078 5.186 1.00 0.00 H new ATOM 0 HE1 HIS A 32 5.171 -6.081 8.545 1.00 0.00 H new ATOM 493 N LEU A 33 8.828 -6.401 3.109 1.00 0.00 N ATOM 494 CA LEU A 33 10.098 -6.978 3.392 1.00 0.00 C ATOM 495 C LEU A 33 11.048 -5.831 3.641 1.00 0.00 C ATOM 496 O LEU A 33 11.167 -5.402 4.803 1.00 0.00 O ATOM 497 CB LEU A 33 10.567 -7.838 2.199 1.00 0.00 C ATOM 498 CG LEU A 33 11.919 -8.553 2.346 1.00 0.00 C ATOM 499 CD1 LEU A 33 11.904 -9.514 3.524 1.00 0.00 C ATOM 500 CD2 LEU A 33 12.265 -9.291 1.064 1.00 0.00 C ATOM 501 OXT LEU A 33 11.599 -5.276 2.668 1.00 0.00 O ATOM 0 H LEU A 33 8.895 -5.488 2.659 1.00 0.00 H new ATOM 0 HA LEU A 33 10.054 -7.633 4.262 1.00 0.00 H new ATOM 0 HB2 LEU A 33 9.804 -8.592 2.004 1.00 0.00 H new ATOM 0 HB3 LEU A 33 10.616 -7.198 1.318 1.00 0.00 H new ATOM 0 HG LEU A 33 12.683 -7.800 2.536 1.00 0.00 H new ATOM 0 HD11 LEU A 33 12.873 -10.006 3.604 1.00 0.00 H new ATOM 0 HD12 LEU A 33 11.700 -8.962 4.441 1.00 0.00 H new ATOM 0 HD13 LEU A 33 11.128 -10.264 3.372 1.00 0.00 H new ATOM 0 HD21 LEU A 33 13.225 -9.793 1.181 1.00 0.00 H new ATOM 0 HD22 LEU A 33 11.493 -10.030 0.850 1.00 0.00 H new ATOM 0 HD23 LEU A 33 12.326 -8.580 0.240 1.00 0.00 H new