USER MOD reduce.3.24.130724 H: found=0, std=0, add=365, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 365 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 12 LYS NZ :NH3+ 158:sc= -1.56 (180deg=-0.676) USER MOD Set 1.2: A 29 SER OG : rot 21:sc= 0.284 USER MOD Set 1.3: A 33 ASN : amide:sc= -5.5! C(o=-6.8!,f=-7.4!) USER MOD Single : A 1 ASP N :NH3+ -120:sc= 0.0179 (180deg=-0.033) USER MOD Single : A 5 THR OG1 : rot 81:sc= 0.503 USER MOD Single : A 6 ASN : amide:sc= 1.11 K(o=1.1,f=-5.2!) USER MOD Single : A 11 THR OG1 : rot 109:sc= 0.968 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 38:sc= -1.13 USER MOD Single : A 18 SER OG : rot 86:sc= 0.771 USER MOD Single : A 22 THR OG1 : rot 101:sc= 0.465 USER MOD Single : A 35 LYS NZ :NH3+ 158:sc= -0.38 (180deg=-1.1) USER MOD Single : A 40 ASN : amide:sc= -0.555 K(o=-0.56,f=-0.032) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 7.268 6.875 -16.269 1.00 0.00 N ATOM 2 CA ASP A 1 8.693 6.787 -15.835 1.00 0.00 C ATOM 3 C ASP A 1 8.778 6.697 -14.306 1.00 0.00 C ATOM 4 O ASP A 1 7.961 7.261 -13.604 1.00 0.00 O ATOM 5 CB ASP A 1 9.469 8.031 -16.306 1.00 0.00 C ATOM 6 CG ASP A 1 9.562 8.020 -17.842 1.00 0.00 C ATOM 7 OD1 ASP A 1 8.644 8.553 -18.445 1.00 0.00 O ATOM 8 OD2 ASP A 1 10.543 7.480 -18.326 1.00 0.00 O ATOM 0 H1 ASP A 1 7.043 6.069 -16.886 1.00 0.00 H new ATOM 0 H2 ASP A 1 6.649 6.856 -15.434 1.00 0.00 H new ATOM 0 H3 ASP A 1 7.118 7.762 -16.790 1.00 0.00 H new ATOM 0 HA ASP A 1 9.131 5.892 -16.278 1.00 0.00 H new ATOM 0 HB2 ASP A 1 8.967 8.937 -15.967 1.00 0.00 H new ATOM 0 HB3 ASP A 1 10.468 8.038 -15.870 1.00 0.00 H new ATOM 15 N ARG A 2 9.780 5.983 -13.851 1.00 0.00 N ATOM 16 CA ARG A 2 10.040 5.774 -12.387 1.00 0.00 C ATOM 17 C ARG A 2 8.938 4.951 -11.695 1.00 0.00 C ATOM 18 O ARG A 2 7.778 5.317 -11.705 1.00 0.00 O ATOM 19 CB ARG A 2 10.171 7.159 -11.686 1.00 0.00 C ATOM 20 CG ARG A 2 11.099 7.045 -10.454 1.00 0.00 C ATOM 21 CD ARG A 2 12.565 7.219 -10.892 1.00 0.00 C ATOM 22 NE ARG A 2 13.436 6.969 -9.708 1.00 0.00 N ATOM 23 CZ ARG A 2 14.689 7.336 -9.740 1.00 0.00 C ATOM 24 NH1 ARG A 2 15.538 6.631 -10.436 1.00 0.00 N ATOM 25 NH2 ARG A 2 15.050 8.398 -9.075 1.00 0.00 N ATOM 0 H ARG A 2 10.455 5.518 -14.458 1.00 0.00 H new ATOM 0 HA ARG A 2 10.966 5.206 -12.300 1.00 0.00 H new ATOM 0 HB2 ARG A 2 10.571 7.893 -12.386 1.00 0.00 H new ATOM 0 HB3 ARG A 2 9.187 7.514 -11.379 1.00 0.00 H new ATOM 0 HG2 ARG A 2 10.837 7.804 -9.717 1.00 0.00 H new ATOM 0 HG3 ARG A 2 10.965 6.076 -9.974 1.00 0.00 H new ATOM 0 HD2 ARG A 2 12.807 6.524 -11.696 1.00 0.00 H new ATOM 0 HD3 ARG A 2 12.729 8.224 -11.280 1.00 0.00 H new ATOM 0 HE ARG A 2 13.056 6.514 -8.878 1.00 0.00 H new ATOM 0 HH11 ARG A 2 15.220 5.806 -10.945 1.00 0.00 H new ATOM 0 HH12 ARG A 2 16.520 6.904 -10.471 1.00 0.00 H new ATOM 0 HH21 ARG A 2 14.358 8.926 -8.542 1.00 0.00 H new ATOM 0 HH22 ARG A 2 16.024 8.701 -9.087 1.00 0.00 H new ATOM 39 N ILE A 3 9.351 3.853 -11.112 1.00 0.00 N ATOM 40 CA ILE A 3 8.417 2.939 -10.392 1.00 0.00 C ATOM 41 C ILE A 3 8.274 3.400 -8.924 1.00 0.00 C ATOM 42 O ILE A 3 8.580 2.690 -7.985 1.00 0.00 O ATOM 43 CB ILE A 3 9.008 1.492 -10.532 1.00 0.00 C ATOM 44 CG1 ILE A 3 8.103 0.418 -9.858 1.00 0.00 C ATOM 45 CG2 ILE A 3 10.449 1.418 -9.963 1.00 0.00 C ATOM 46 CD1 ILE A 3 6.677 0.516 -10.422 1.00 0.00 C ATOM 0 H ILE A 3 10.324 3.546 -11.106 1.00 0.00 H new ATOM 0 HA ILE A 3 7.411 2.951 -10.810 1.00 0.00 H new ATOM 0 HB ILE A 3 9.042 1.270 -11.599 1.00 0.00 H new ATOM 0 HG12 ILE A 3 8.508 -0.578 -10.038 1.00 0.00 H new ATOM 0 HG13 ILE A 3 8.089 0.566 -8.778 1.00 0.00 H new ATOM 0 HG21 ILE A 3 10.832 0.404 -10.074 1.00 0.00 H new ATOM 0 HG22 ILE A 3 11.091 2.110 -10.508 1.00 0.00 H new ATOM 0 HG23 ILE A 3 10.438 1.688 -8.907 1.00 0.00 H new ATOM 0 HD11 ILE A 3 6.046 -0.236 -9.949 1.00 0.00 H new ATOM 0 HD12 ILE A 3 6.273 1.508 -10.219 1.00 0.00 H new ATOM 0 HD13 ILE A 3 6.699 0.346 -11.498 1.00 0.00 H new ATOM 58 N CYS A 4 7.796 4.612 -8.786 1.00 0.00 N ATOM 59 CA CYS A 4 7.597 5.207 -7.432 1.00 0.00 C ATOM 60 C CYS A 4 6.233 4.823 -6.839 1.00 0.00 C ATOM 61 O CYS A 4 5.449 5.649 -6.410 1.00 0.00 O ATOM 62 CB CYS A 4 7.766 6.740 -7.582 1.00 0.00 C ATOM 63 SG CYS A 4 9.467 7.293 -7.321 1.00 0.00 S ATOM 0 H CYS A 4 7.533 5.219 -9.563 1.00 0.00 H new ATOM 0 HA CYS A 4 8.333 4.819 -6.728 1.00 0.00 H new ATOM 0 HB2 CYS A 4 7.441 7.040 -8.578 1.00 0.00 H new ATOM 0 HB3 CYS A 4 7.113 7.243 -6.869 1.00 0.00 H new ATOM 68 N THR A 5 6.013 3.534 -6.844 1.00 0.00 N ATOM 69 CA THR A 5 4.745 2.950 -6.307 1.00 0.00 C ATOM 70 C THR A 5 4.817 2.972 -4.777 1.00 0.00 C ATOM 71 O THR A 5 5.869 3.192 -4.213 1.00 0.00 O ATOM 72 CB THR A 5 4.573 1.470 -6.800 1.00 0.00 C ATOM 73 OG1 THR A 5 5.784 1.079 -7.436 1.00 0.00 O ATOM 74 CG2 THR A 5 3.534 1.392 -7.932 1.00 0.00 C ATOM 0 H THR A 5 6.673 2.846 -7.206 1.00 0.00 H new ATOM 0 HA THR A 5 3.894 3.533 -6.660 1.00 0.00 H new ATOM 0 HB THR A 5 4.291 0.860 -5.942 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.440 0.817 -6.757 1.00 0.00 H new ATOM 0 HG21 THR A 5 3.430 0.358 -8.260 1.00 0.00 H new ATOM 0 HG22 THR A 5 2.573 1.757 -7.569 1.00 0.00 H new ATOM 0 HG23 THR A 5 3.862 2.007 -8.770 1.00 0.00 H new ATOM 82 N ASN A 6 3.695 2.753 -4.140 1.00 0.00 N ATOM 83 CA ASN A 6 3.672 2.749 -2.646 1.00 0.00 C ATOM 84 C ASN A 6 2.422 2.030 -2.132 1.00 0.00 C ATOM 85 O ASN A 6 1.380 2.051 -2.760 1.00 0.00 O ATOM 86 CB ASN A 6 3.714 4.212 -2.134 1.00 0.00 C ATOM 87 CG ASN A 6 2.684 5.092 -2.835 1.00 0.00 C ATOM 88 OD1 ASN A 6 1.494 4.914 -2.684 1.00 0.00 O ATOM 89 ND2 ASN A 6 3.110 6.053 -3.604 1.00 0.00 N ATOM 0 H ASN A 6 2.796 2.577 -4.588 1.00 0.00 H new ATOM 0 HA ASN A 6 4.543 2.213 -2.270 1.00 0.00 H new ATOM 0 HB2 ASN A 6 3.531 4.226 -1.060 1.00 0.00 H new ATOM 0 HB3 ASN A 6 4.711 4.623 -2.293 1.00 0.00 H new ATOM 0 HD21 ASN A 6 2.442 6.658 -4.081 1.00 0.00 H new ATOM 0 HD22 ASN A 6 4.112 6.200 -3.729 1.00 0.00 H new ATOM 96 N CYS A 7 2.589 1.420 -0.987 1.00 0.00 N ATOM 97 CA CYS A 7 1.504 0.652 -0.306 1.00 0.00 C ATOM 98 C CYS A 7 0.301 1.514 0.104 1.00 0.00 C ATOM 99 O CYS A 7 -0.716 1.012 0.547 1.00 0.00 O ATOM 100 CB CYS A 7 2.134 -0.017 0.920 1.00 0.00 C ATOM 101 SG CYS A 7 1.054 -0.488 2.294 1.00 0.00 S ATOM 0 H CYS A 7 3.472 1.424 -0.476 1.00 0.00 H new ATOM 0 HA CYS A 7 1.099 -0.079 -1.005 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.649 -0.915 0.580 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.895 0.658 1.312 1.00 0.00 H new ATOM 106 N CYS A 8 0.465 2.794 -0.062 1.00 0.00 N ATOM 107 CA CYS A 8 -0.600 3.771 0.283 1.00 0.00 C ATOM 108 C CYS A 8 -1.690 3.835 -0.793 1.00 0.00 C ATOM 109 O CYS A 8 -2.838 3.512 -0.556 1.00 0.00 O ATOM 110 CB CYS A 8 0.071 5.117 0.438 1.00 0.00 C ATOM 111 SG CYS A 8 -0.956 6.604 0.422 1.00 0.00 S ATOM 0 H CYS A 8 1.317 3.215 -0.433 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.098 3.467 1.204 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.622 5.106 1.378 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.806 5.214 -0.361 1.00 0.00 H new ATOM 116 N ALA A 9 -1.253 4.256 -1.951 1.00 0.00 N ATOM 117 CA ALA A 9 -2.142 4.408 -3.143 1.00 0.00 C ATOM 118 C ALA A 9 -2.819 3.132 -3.684 1.00 0.00 C ATOM 119 O ALA A 9 -3.977 2.901 -3.394 1.00 0.00 O ATOM 120 CB ALA A 9 -1.300 5.067 -4.252 1.00 0.00 C ATOM 0 H ALA A 9 -0.281 4.510 -2.126 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.988 5.012 -2.814 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -1.912 5.197 -5.145 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -0.945 6.039 -3.910 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -0.446 4.431 -4.487 1.00 0.00 H new ATOM 126 N GLY A 10 -2.086 2.344 -4.437 1.00 0.00 N ATOM 127 CA GLY A 10 -2.619 1.075 -5.040 1.00 0.00 C ATOM 128 C GLY A 10 -4.077 1.179 -5.505 1.00 0.00 C ATOM 129 O GLY A 10 -4.359 1.762 -6.534 1.00 0.00 O ATOM 0 H GLY A 10 -1.110 2.533 -4.666 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.995 0.796 -5.889 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.537 0.272 -4.307 1.00 0.00 H new ATOM 133 N THR A 11 -4.947 0.604 -4.709 1.00 0.00 N ATOM 134 CA THR A 11 -6.421 0.596 -4.993 1.00 0.00 C ATOM 135 C THR A 11 -7.085 -0.144 -3.839 1.00 0.00 C ATOM 136 O THR A 11 -6.802 -1.305 -3.638 1.00 0.00 O ATOM 137 CB THR A 11 -6.760 -0.162 -6.328 1.00 0.00 C ATOM 138 OG1 THR A 11 -5.635 -0.979 -6.624 1.00 0.00 O ATOM 139 CG2 THR A 11 -6.905 0.790 -7.542 1.00 0.00 C ATOM 0 H THR A 11 -4.689 0.124 -3.847 1.00 0.00 H new ATOM 0 HA THR A 11 -6.773 1.622 -5.097 1.00 0.00 H new ATOM 0 HB THR A 11 -7.698 -0.698 -6.182 1.00 0.00 H new ATOM 0 HG1 THR A 11 -5.864 -1.919 -6.471 1.00 0.00 H new ATOM 0 HG21 THR A 11 -7.139 0.209 -8.434 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.708 1.502 -7.352 1.00 0.00 H new ATOM 0 HG23 THR A 11 -5.970 1.329 -7.695 1.00 0.00 H new ATOM 147 N LYS A 12 -7.944 0.534 -3.118 1.00 0.00 N ATOM 148 CA LYS A 12 -8.648 -0.108 -1.961 1.00 0.00 C ATOM 149 C LYS A 12 -9.183 -1.506 -2.330 1.00 0.00 C ATOM 150 O LYS A 12 -10.045 -1.629 -3.180 1.00 0.00 O ATOM 151 CB LYS A 12 -9.808 0.806 -1.528 1.00 0.00 C ATOM 152 CG LYS A 12 -10.395 0.346 -0.169 1.00 0.00 C ATOM 153 CD LYS A 12 -9.493 0.798 1.015 1.00 0.00 C ATOM 154 CE LYS A 12 -9.510 2.335 1.190 1.00 0.00 C ATOM 155 NZ LYS A 12 -10.909 2.851 1.175 1.00 0.00 N ATOM 0 H LYS A 12 -8.190 1.510 -3.281 1.00 0.00 H new ATOM 0 HA LYS A 12 -7.940 -0.237 -1.142 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -9.456 1.834 -1.447 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -10.589 0.795 -2.289 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -11.397 0.758 -0.044 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -10.493 -0.740 -0.161 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -9.834 0.323 1.935 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -8.470 0.462 0.843 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -9.028 2.605 2.130 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -8.936 2.804 0.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -10.943 3.776 1.649 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -11.230 2.954 0.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -11.531 2.183 1.674 1.00 0.00 H new ATOM 169 N GLY A 13 -8.642 -2.504 -1.674 1.00 0.00 N ATOM 170 CA GLY A 13 -9.067 -3.918 -1.930 1.00 0.00 C ATOM 171 C GLY A 13 -7.997 -4.782 -2.623 1.00 0.00 C ATOM 172 O GLY A 13 -8.040 -5.991 -2.500 1.00 0.00 O ATOM 0 H GLY A 13 -7.917 -2.399 -0.965 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -9.335 -4.383 -0.981 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -9.966 -3.910 -2.546 1.00 0.00 H new ATOM 176 N CYS A 14 -7.069 -4.170 -3.326 1.00 0.00 N ATOM 177 CA CYS A 14 -6.001 -4.961 -4.024 1.00 0.00 C ATOM 178 C CYS A 14 -4.924 -5.373 -3.015 1.00 0.00 C ATOM 179 O CYS A 14 -5.071 -5.094 -1.844 1.00 0.00 O ATOM 180 CB CYS A 14 -5.387 -4.091 -5.131 1.00 0.00 C ATOM 181 SG CYS A 14 -6.407 -3.778 -6.594 1.00 0.00 S ATOM 0 H CYS A 14 -7.005 -3.159 -3.446 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.428 -5.862 -4.464 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.117 -3.129 -4.695 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.461 -4.564 -5.459 1.00 0.00 H new ATOM 186 N LYS A 15 -3.881 -6.022 -3.473 1.00 0.00 N ATOM 187 CA LYS A 15 -2.793 -6.449 -2.537 1.00 0.00 C ATOM 188 C LYS A 15 -1.410 -6.197 -3.145 1.00 0.00 C ATOM 189 O LYS A 15 -0.983 -6.933 -4.014 1.00 0.00 O ATOM 190 CB LYS A 15 -2.966 -7.961 -2.215 1.00 0.00 C ATOM 191 CG LYS A 15 -4.374 -8.231 -1.612 1.00 0.00 C ATOM 192 CD LYS A 15 -4.334 -9.418 -0.623 1.00 0.00 C ATOM 193 CE LYS A 15 -3.978 -10.722 -1.358 1.00 0.00 C ATOM 194 NZ LYS A 15 -4.140 -11.878 -0.431 1.00 0.00 N ATOM 0 H LYS A 15 -3.736 -6.274 -4.451 1.00 0.00 H new ATOM 0 HA LYS A 15 -2.866 -5.862 -1.621 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.833 -8.550 -3.123 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -2.196 -8.280 -1.513 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -4.732 -7.338 -1.100 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -5.082 -8.444 -2.413 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.600 -9.223 0.159 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -5.302 -9.523 -0.133 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.622 -10.848 -2.229 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.952 -10.677 -1.724 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.899 -12.759 -0.929 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.508 -11.759 0.387 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -5.126 -11.924 -0.103 1.00 0.00 H new ATOM 208 N TYR A 16 -0.746 -5.164 -2.678 1.00 0.00 N ATOM 209 CA TYR A 16 0.619 -4.838 -3.207 1.00 0.00 C ATOM 210 C TYR A 16 1.482 -6.069 -2.975 1.00 0.00 C ATOM 211 O TYR A 16 1.489 -6.599 -1.882 1.00 0.00 O ATOM 212 CB TYR A 16 1.287 -3.700 -2.450 1.00 0.00 C ATOM 213 CG TYR A 16 0.426 -2.446 -2.410 1.00 0.00 C ATOM 214 CD1 TYR A 16 -0.455 -2.280 -1.372 1.00 0.00 C ATOM 215 CD2 TYR A 16 0.525 -1.466 -3.376 1.00 0.00 C ATOM 216 CE1 TYR A 16 -1.225 -1.155 -1.291 1.00 0.00 C ATOM 217 CE2 TYR A 16 -0.254 -0.332 -3.292 1.00 0.00 C ATOM 218 CZ TYR A 16 -1.137 -0.172 -2.240 1.00 0.00 C ATOM 219 OH TYR A 16 -1.930 0.949 -2.102 1.00 0.00 O ATOM 0 H TYR A 16 -1.090 -4.533 -1.954 1.00 0.00 H new ATOM 0 HA TYR A 16 0.519 -4.548 -4.253 1.00 0.00 H new ATOM 0 HB2 TYR A 16 1.503 -4.022 -1.431 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.243 -3.467 -2.919 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -0.540 -3.044 -0.614 1.00 0.00 H new ATOM 0 HD2 TYR A 16 1.214 -1.588 -4.199 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -1.913 -1.039 -0.467 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -0.175 0.433 -4.050 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.988 1.194 -1.155 1.00 0.00 H new ATOM 229 N PHE A 17 2.177 -6.483 -3.993 1.00 0.00 N ATOM 230 CA PHE A 17 3.045 -7.677 -3.859 1.00 0.00 C ATOM 231 C PHE A 17 4.312 -7.522 -4.704 1.00 0.00 C ATOM 232 O PHE A 17 4.351 -6.811 -5.692 1.00 0.00 O ATOM 233 CB PHE A 17 2.149 -8.862 -4.265 1.00 0.00 C ATOM 234 CG PHE A 17 2.913 -10.081 -4.768 1.00 0.00 C ATOM 235 CD1 PHE A 17 3.439 -10.080 -6.037 1.00 0.00 C ATOM 236 CD2 PHE A 17 3.072 -11.192 -3.965 1.00 0.00 C ATOM 237 CE1 PHE A 17 4.117 -11.175 -6.501 1.00 0.00 C ATOM 238 CE2 PHE A 17 3.752 -12.291 -4.427 1.00 0.00 C ATOM 239 CZ PHE A 17 4.277 -12.282 -5.703 1.00 0.00 C ATOM 0 H PHE A 17 2.180 -6.044 -4.914 1.00 0.00 H new ATOM 0 HA PHE A 17 3.424 -7.830 -2.849 1.00 0.00 H new ATOM 0 HB2 PHE A 17 1.544 -9.155 -3.407 1.00 0.00 H new ATOM 0 HB3 PHE A 17 1.461 -8.532 -5.043 1.00 0.00 H new ATOM 0 HD1 PHE A 17 3.317 -9.213 -6.670 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.659 -11.197 -2.967 1.00 0.00 H new ATOM 0 HE1 PHE A 17 4.528 -11.169 -7.500 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.876 -13.158 -3.795 1.00 0.00 H new ATOM 0 HZ PHE A 17 4.813 -13.143 -6.074 1.00 0.00 H new ATOM 249 N SER A 18 5.311 -8.230 -4.245 1.00 0.00 N ATOM 250 CA SER A 18 6.651 -8.236 -4.899 1.00 0.00 C ATOM 251 C SER A 18 6.854 -9.569 -5.642 1.00 0.00 C ATOM 252 O SER A 18 6.756 -10.639 -5.070 1.00 0.00 O ATOM 253 CB SER A 18 7.713 -8.047 -3.813 1.00 0.00 C ATOM 254 OG SER A 18 8.946 -7.834 -4.495 1.00 0.00 O ATOM 0 H SER A 18 5.249 -8.823 -3.417 1.00 0.00 H new ATOM 0 HA SER A 18 6.731 -7.429 -5.627 1.00 0.00 H new ATOM 0 HB2 SER A 18 7.470 -7.198 -3.174 1.00 0.00 H new ATOM 0 HB3 SER A 18 7.771 -8.924 -3.169 1.00 0.00 H new ATOM 0 HG SER A 18 9.040 -6.883 -4.711 1.00 0.00 H new ATOM 260 N ASP A 19 7.147 -9.413 -6.904 1.00 0.00 N ATOM 261 CA ASP A 19 7.396 -10.515 -7.892 1.00 0.00 C ATOM 262 C ASP A 19 8.183 -11.742 -7.406 1.00 0.00 C ATOM 263 O ASP A 19 7.981 -12.825 -7.921 1.00 0.00 O ATOM 264 CB ASP A 19 8.141 -9.915 -9.104 1.00 0.00 C ATOM 265 CG ASP A 19 9.522 -9.344 -8.677 1.00 0.00 C ATOM 266 OD1 ASP A 19 9.584 -8.734 -7.618 1.00 0.00 O ATOM 267 OD2 ASP A 19 10.445 -9.552 -9.446 1.00 0.00 O ATOM 0 H ASP A 19 7.231 -8.488 -7.325 1.00 0.00 H new ATOM 0 HA ASP A 19 6.403 -10.903 -8.119 1.00 0.00 H new ATOM 0 HB2 ASP A 19 8.280 -10.681 -9.867 1.00 0.00 H new ATOM 0 HB3 ASP A 19 7.539 -9.125 -9.552 1.00 0.00 H new ATOM 272 N ASP A 20 9.050 -11.552 -6.447 1.00 0.00 N ATOM 273 CA ASP A 20 9.861 -12.700 -5.922 1.00 0.00 C ATOM 274 C ASP A 20 8.976 -13.841 -5.385 1.00 0.00 C ATOM 275 O ASP A 20 9.375 -14.990 -5.399 1.00 0.00 O ATOM 276 CB ASP A 20 10.770 -12.179 -4.805 1.00 0.00 C ATOM 277 CG ASP A 20 9.887 -11.668 -3.657 1.00 0.00 C ATOM 278 OD1 ASP A 20 9.520 -10.510 -3.742 1.00 0.00 O ATOM 279 OD2 ASP A 20 9.623 -12.452 -2.764 1.00 0.00 O ATOM 0 H ASP A 20 9.235 -10.653 -6.002 1.00 0.00 H new ATOM 0 HA ASP A 20 10.449 -13.111 -6.743 1.00 0.00 H new ATOM 0 HB2 ASP A 20 11.429 -12.972 -4.452 1.00 0.00 H new ATOM 0 HB3 ASP A 20 11.408 -11.378 -5.178 1.00 0.00 H new ATOM 284 N GLY A 21 7.804 -13.470 -4.929 1.00 0.00 N ATOM 285 CA GLY A 21 6.829 -14.454 -4.372 1.00 0.00 C ATOM 286 C GLY A 21 6.451 -14.061 -2.943 1.00 0.00 C ATOM 287 O GLY A 21 6.241 -14.929 -2.118 1.00 0.00 O ATOM 0 H GLY A 21 7.477 -12.504 -4.920 1.00 0.00 H new ATOM 0 HA2 GLY A 21 5.937 -14.488 -4.997 1.00 0.00 H new ATOM 0 HA3 GLY A 21 7.263 -15.454 -4.381 1.00 0.00 H new ATOM 291 N THR A 22 6.373 -12.776 -2.686 1.00 0.00 N ATOM 292 CA THR A 22 6.007 -12.307 -1.311 1.00 0.00 C ATOM 293 C THR A 22 5.064 -11.102 -1.335 1.00 0.00 C ATOM 294 O THR A 22 5.248 -10.165 -2.084 1.00 0.00 O ATOM 295 CB THR A 22 7.296 -11.938 -0.570 1.00 0.00 C ATOM 296 OG1 THR A 22 7.999 -13.167 -0.452 1.00 0.00 O ATOM 297 CG2 THR A 22 7.042 -11.505 0.889 1.00 0.00 C ATOM 0 H THR A 22 6.546 -12.035 -3.365 1.00 0.00 H new ATOM 0 HA THR A 22 5.478 -13.114 -0.804 1.00 0.00 H new ATOM 0 HB THR A 22 7.797 -11.130 -1.104 1.00 0.00 H new ATOM 0 HG1 THR A 22 8.697 -13.212 -1.139 1.00 0.00 H new ATOM 0 HG21 THR A 22 7.990 -11.255 1.365 1.00 0.00 H new ATOM 0 HG22 THR A 22 6.389 -10.632 0.901 1.00 0.00 H new ATOM 0 HG23 THR A 22 6.567 -12.321 1.433 1.00 0.00 H new ATOM 305 N PHE A 23 4.067 -11.182 -0.495 1.00 0.00 N ATOM 306 CA PHE A 23 3.051 -10.103 -0.369 1.00 0.00 C ATOM 307 C PHE A 23 3.729 -8.928 0.353 1.00 0.00 C ATOM 308 O PHE A 23 4.462 -9.121 1.304 1.00 0.00 O ATOM 309 CB PHE A 23 1.896 -10.734 0.403 1.00 0.00 C ATOM 310 CG PHE A 23 0.991 -9.700 1.096 1.00 0.00 C ATOM 311 CD1 PHE A 23 1.295 -9.254 2.370 1.00 0.00 C ATOM 312 CD2 PHE A 23 -0.139 -9.213 0.466 1.00 0.00 C ATOM 313 CE1 PHE A 23 0.483 -8.337 3.004 1.00 0.00 C ATOM 314 CE2 PHE A 23 -0.950 -8.296 1.100 1.00 0.00 C ATOM 315 CZ PHE A 23 -0.640 -7.857 2.369 1.00 0.00 C ATOM 0 H PHE A 23 3.913 -11.976 0.127 1.00 0.00 H new ATOM 0 HA PHE A 23 2.664 -9.708 -1.308 1.00 0.00 H new ATOM 0 HB2 PHE A 23 1.295 -11.332 -0.281 1.00 0.00 H new ATOM 0 HB3 PHE A 23 2.298 -11.415 1.153 1.00 0.00 H new ATOM 0 HD1 PHE A 23 2.175 -9.627 2.872 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -0.388 -9.553 -0.528 1.00 0.00 H new ATOM 0 HE1 PHE A 23 0.728 -7.995 3.999 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -1.831 -7.921 0.601 1.00 0.00 H new ATOM 0 HZ PHE A 23 -1.276 -7.138 2.864 1.00 0.00 H new ATOM 325 N VAL A 24 3.454 -7.747 -0.132 1.00 0.00 N ATOM 326 CA VAL A 24 4.035 -6.496 0.444 1.00 0.00 C ATOM 327 C VAL A 24 3.034 -5.833 1.408 1.00 0.00 C ATOM 328 O VAL A 24 3.375 -5.546 2.540 1.00 0.00 O ATOM 329 CB VAL A 24 4.402 -5.573 -0.764 1.00 0.00 C ATOM 330 CG1 VAL A 24 5.043 -4.264 -0.297 1.00 0.00 C ATOM 331 CG2 VAL A 24 5.424 -6.292 -1.681 1.00 0.00 C ATOM 0 H VAL A 24 2.833 -7.592 -0.926 1.00 0.00 H new ATOM 0 HA VAL A 24 4.928 -6.700 1.035 1.00 0.00 H new ATOM 0 HB VAL A 24 3.477 -5.355 -1.297 1.00 0.00 H new ATOM 0 HG11 VAL A 24 5.285 -3.648 -1.163 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.346 -3.727 0.347 1.00 0.00 H new ATOM 0 HG13 VAL A 24 5.955 -4.483 0.258 1.00 0.00 H new ATOM 0 HG21 VAL A 24 5.677 -5.645 -2.521 1.00 0.00 H new ATOM 0 HG22 VAL A 24 6.326 -6.518 -1.113 1.00 0.00 H new ATOM 0 HG23 VAL A 24 4.989 -7.219 -2.055 1.00 0.00 H new ATOM 341 N CYS A 25 1.832 -5.612 0.934 1.00 0.00 N ATOM 342 CA CYS A 25 0.759 -4.971 1.772 1.00 0.00 C ATOM 343 C CYS A 25 -0.593 -4.985 1.041 1.00 0.00 C ATOM 344 O CYS A 25 -0.708 -5.567 -0.021 1.00 0.00 O ATOM 345 CB CYS A 25 1.164 -3.516 2.109 1.00 0.00 C ATOM 346 SG CYS A 25 0.112 -2.133 1.604 1.00 0.00 S ATOM 0 H CYS A 25 1.540 -5.851 -0.014 1.00 0.00 H new ATOM 0 HA CYS A 25 0.651 -5.543 2.694 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.278 -3.456 3.191 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.149 -3.347 1.675 1.00 0.00 H new ATOM 351 N GLU A 26 -1.573 -4.342 1.632 1.00 0.00 N ATOM 352 CA GLU A 26 -2.948 -4.273 1.032 1.00 0.00 C ATOM 353 C GLU A 26 -3.353 -2.856 0.613 1.00 0.00 C ATOM 354 O GLU A 26 -3.037 -1.893 1.283 1.00 0.00 O ATOM 355 CB GLU A 26 -3.971 -4.797 2.057 1.00 0.00 C ATOM 356 CG GLU A 26 -4.303 -6.292 1.770 1.00 0.00 C ATOM 357 CD GLU A 26 -5.786 -6.468 1.364 1.00 0.00 C ATOM 358 OE1 GLU A 26 -6.237 -5.713 0.515 1.00 0.00 O ATOM 359 OE2 GLU A 26 -6.394 -7.359 1.931 1.00 0.00 O ATOM 0 H GLU A 26 -1.477 -3.853 2.522 1.00 0.00 H new ATOM 0 HA GLU A 26 -2.933 -4.886 0.131 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -3.572 -4.693 3.066 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -4.881 -4.199 2.011 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -3.659 -6.664 0.973 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -4.092 -6.891 2.656 1.00 0.00 H new ATOM 366 N GLY A 27 -4.053 -2.801 -0.497 1.00 0.00 N ATOM 367 CA GLY A 27 -4.559 -1.521 -1.086 1.00 0.00 C ATOM 368 C GLY A 27 -5.391 -0.801 -0.030 1.00 0.00 C ATOM 369 O GLY A 27 -6.469 -1.252 0.301 1.00 0.00 O ATOM 0 H GLY A 27 -4.303 -3.628 -1.039 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.726 -0.895 -1.404 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -5.162 -1.723 -1.971 1.00 0.00 H new ATOM 373 N GLU A 28 -4.844 0.290 0.447 1.00 0.00 N ATOM 374 CA GLU A 28 -5.526 1.114 1.497 1.00 0.00 C ATOM 375 C GLU A 28 -6.056 2.477 1.010 1.00 0.00 C ATOM 376 O GLU A 28 -6.394 3.323 1.818 1.00 0.00 O ATOM 377 CB GLU A 28 -4.506 1.294 2.663 1.00 0.00 C ATOM 378 CG GLU A 28 -4.920 0.410 3.868 1.00 0.00 C ATOM 379 CD GLU A 28 -4.585 -1.070 3.584 1.00 0.00 C ATOM 380 OE1 GLU A 28 -5.405 -1.707 2.941 1.00 0.00 O ATOM 381 OE2 GLU A 28 -3.525 -1.487 4.025 1.00 0.00 O ATOM 0 H GLU A 28 -3.938 0.652 0.149 1.00 0.00 H new ATOM 0 HA GLU A 28 -6.425 0.585 1.813 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -3.505 1.021 2.328 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -4.467 2.341 2.965 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -4.401 0.742 4.767 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -5.988 0.519 4.058 1.00 0.00 H new ATOM 388 N SER A 29 -6.119 2.658 -0.287 1.00 0.00 N ATOM 389 CA SER A 29 -6.627 3.950 -0.845 1.00 0.00 C ATOM 390 C SER A 29 -7.396 3.715 -2.143 1.00 0.00 C ATOM 391 O SER A 29 -6.849 3.276 -3.136 1.00 0.00 O ATOM 392 CB SER A 29 -5.441 4.892 -1.104 1.00 0.00 C ATOM 393 OG SER A 29 -5.999 6.107 -1.597 1.00 0.00 O ATOM 0 H SER A 29 -5.840 1.967 -0.983 1.00 0.00 H new ATOM 0 HA SER A 29 -7.307 4.402 -0.123 1.00 0.00 H new ATOM 0 HB2 SER A 29 -4.875 5.067 -0.189 1.00 0.00 H new ATOM 0 HB3 SER A 29 -4.751 4.459 -1.828 1.00 0.00 H new ATOM 0 HG SER A 29 -6.942 6.163 -1.338 1.00 0.00 H new ATOM 399 N ASP A 30 -8.661 4.027 -2.064 1.00 0.00 N ATOM 400 CA ASP A 30 -9.579 3.873 -3.227 1.00 0.00 C ATOM 401 C ASP A 30 -9.344 5.090 -4.141 1.00 0.00 C ATOM 402 O ASP A 30 -9.149 6.176 -3.625 1.00 0.00 O ATOM 403 CB ASP A 30 -11.036 3.859 -2.724 1.00 0.00 C ATOM 404 CG ASP A 30 -11.958 3.313 -3.827 1.00 0.00 C ATOM 405 OD1 ASP A 30 -12.286 4.110 -4.689 1.00 0.00 O ATOM 406 OD2 ASP A 30 -12.274 2.138 -3.746 1.00 0.00 O ATOM 0 H ASP A 30 -9.106 4.391 -1.221 1.00 0.00 H new ATOM 0 HA ASP A 30 -9.394 2.944 -3.766 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -11.117 3.241 -1.830 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -11.344 4.866 -2.444 1.00 0.00 H new ATOM 411 N PRO A 31 -9.360 4.905 -5.445 1.00 0.00 N ATOM 412 CA PRO A 31 -9.294 6.038 -6.406 1.00 0.00 C ATOM 413 C PRO A 31 -10.210 7.213 -6.020 1.00 0.00 C ATOM 414 O PRO A 31 -9.870 8.358 -6.242 1.00 0.00 O ATOM 415 CB PRO A 31 -9.660 5.436 -7.771 1.00 0.00 C ATOM 416 CG PRO A 31 -9.641 3.888 -7.606 1.00 0.00 C ATOM 417 CD PRO A 31 -9.439 3.574 -6.113 1.00 0.00 C ATOM 0 HA PRO A 31 -8.298 6.481 -6.416 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -10.644 5.778 -8.092 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -8.949 5.751 -8.535 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -10.575 3.455 -7.964 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -8.838 3.451 -8.200 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -10.266 2.983 -5.719 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -8.529 2.997 -5.951 1.00 0.00 H new ATOM 425 N ARG A 32 -11.344 6.885 -5.452 1.00 0.00 N ATOM 426 CA ARG A 32 -12.324 7.926 -5.028 1.00 0.00 C ATOM 427 C ARG A 32 -11.875 8.681 -3.764 1.00 0.00 C ATOM 428 O ARG A 32 -12.062 9.881 -3.697 1.00 0.00 O ATOM 429 CB ARG A 32 -13.694 7.238 -4.782 1.00 0.00 C ATOM 430 CG ARG A 32 -14.824 8.053 -5.457 1.00 0.00 C ATOM 431 CD ARG A 32 -14.802 7.831 -6.985 1.00 0.00 C ATOM 432 NE ARG A 32 -15.373 6.482 -7.276 1.00 0.00 N ATOM 433 CZ ARG A 32 -15.045 5.867 -8.379 1.00 0.00 C ATOM 434 NH1 ARG A 32 -15.710 6.133 -9.469 1.00 0.00 N ATOM 435 NH2 ARG A 32 -14.064 5.007 -8.348 1.00 0.00 N ATOM 0 H ARG A 32 -11.634 5.926 -5.263 1.00 0.00 H new ATOM 0 HA ARG A 32 -12.400 8.669 -5.822 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -13.678 6.224 -5.181 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -13.883 7.157 -3.712 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -15.791 7.753 -5.052 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -14.701 9.113 -5.234 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -15.382 8.604 -7.489 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -13.782 7.900 -7.363 1.00 0.00 H new ATOM 0 HE ARG A 32 -16.016 6.044 -6.616 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -16.471 6.811 -9.449 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -15.469 5.663 -10.341 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -13.571 4.827 -7.473 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -13.790 4.515 -9.198 1.00 0.00 H new ATOM 449 N ASN A 33 -11.302 7.990 -2.803 1.00 0.00 N ATOM 450 CA ASN A 33 -10.857 8.696 -1.561 1.00 0.00 C ATOM 451 C ASN A 33 -9.417 9.245 -1.706 1.00 0.00 C ATOM 452 O ASN A 33 -8.589 8.613 -2.335 1.00 0.00 O ATOM 453 CB ASN A 33 -10.941 7.716 -0.348 1.00 0.00 C ATOM 454 CG ASN A 33 -10.050 6.467 -0.457 1.00 0.00 C ATOM 455 OD1 ASN A 33 -8.888 6.512 -0.811 1.00 0.00 O ATOM 456 ND2 ASN A 33 -10.572 5.313 -0.146 1.00 0.00 N ATOM 0 H ASN A 33 -11.127 6.985 -2.825 1.00 0.00 H new ATOM 0 HA ASN A 33 -11.518 9.546 -1.393 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -10.670 8.259 0.558 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -11.976 7.396 -0.230 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -10.007 4.466 -0.202 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -11.546 5.258 0.153 1.00 0.00 H new ATOM 463 N PRO A 34 -9.154 10.404 -1.136 1.00 0.00 N ATOM 464 CA PRO A 34 -7.797 11.015 -1.122 1.00 0.00 C ATOM 465 C PRO A 34 -6.870 10.393 -0.057 1.00 0.00 C ATOM 466 O PRO A 34 -6.219 11.104 0.686 1.00 0.00 O ATOM 467 CB PRO A 34 -8.058 12.507 -0.889 1.00 0.00 C ATOM 468 CG PRO A 34 -9.413 12.568 -0.128 1.00 0.00 C ATOM 469 CD PRO A 34 -10.163 11.256 -0.450 1.00 0.00 C ATOM 0 HA PRO A 34 -7.259 10.836 -2.053 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -7.257 12.961 -0.305 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -8.111 13.050 -1.833 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -9.250 12.667 0.945 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -9.995 13.434 -0.443 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -10.534 10.779 0.457 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -11.027 11.440 -1.089 1.00 0.00 H new ATOM 477 N LYS A 35 -6.829 9.084 -0.008 1.00 0.00 N ATOM 478 CA LYS A 35 -5.955 8.392 0.997 1.00 0.00 C ATOM 479 C LYS A 35 -4.641 7.959 0.343 1.00 0.00 C ATOM 480 O LYS A 35 -3.994 7.014 0.754 1.00 0.00 O ATOM 481 CB LYS A 35 -6.715 7.163 1.558 1.00 0.00 C ATOM 482 CG LYS A 35 -8.091 7.578 2.137 1.00 0.00 C ATOM 483 CD LYS A 35 -7.921 8.247 3.525 1.00 0.00 C ATOM 484 CE LYS A 35 -8.085 7.196 4.642 1.00 0.00 C ATOM 485 NZ LYS A 35 -6.873 6.331 4.711 1.00 0.00 N ATOM 0 H LYS A 35 -7.361 8.464 -0.618 1.00 0.00 H new ATOM 0 HA LYS A 35 -5.717 9.074 1.813 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -6.856 6.426 0.767 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -6.118 6.686 2.335 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -8.586 8.268 1.453 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -8.733 6.702 2.226 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -6.938 8.713 3.595 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -8.659 9.039 3.649 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -8.242 7.693 5.599 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -8.967 6.585 4.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -6.811 5.895 5.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -6.936 5.586 3.988 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -6.025 6.908 4.540 1.00 0.00 H new ATOM 499 N ALA A 36 -4.301 8.708 -0.670 1.00 0.00 N ATOM 500 CA ALA A 36 -3.057 8.467 -1.464 1.00 0.00 C ATOM 501 C ALA A 36 -1.885 9.295 -0.919 1.00 0.00 C ATOM 502 O ALA A 36 -2.082 10.297 -0.258 1.00 0.00 O ATOM 503 CB ALA A 36 -3.334 8.843 -2.924 1.00 0.00 C ATOM 0 H ALA A 36 -4.852 9.504 -0.992 1.00 0.00 H new ATOM 0 HA ALA A 36 -2.780 7.415 -1.390 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -2.437 8.674 -3.520 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -4.147 8.228 -3.310 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -3.615 9.895 -2.982 1.00 0.00 H new ATOM 509 N CYS A 37 -0.698 8.833 -1.225 1.00 0.00 N ATOM 510 CA CYS A 37 0.555 9.514 -0.778 1.00 0.00 C ATOM 511 C CYS A 37 1.550 9.539 -1.965 1.00 0.00 C ATOM 512 O CYS A 37 2.412 8.685 -2.063 1.00 0.00 O ATOM 513 CB CYS A 37 1.149 8.729 0.426 1.00 0.00 C ATOM 514 SG CYS A 37 0.031 7.915 1.596 1.00 0.00 S ATOM 0 H CYS A 37 -0.543 7.991 -1.780 1.00 0.00 H new ATOM 0 HA CYS A 37 0.354 10.538 -0.462 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.813 7.965 0.022 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.769 9.422 0.994 1.00 0.00 H new ATOM 519 N PRO A 38 1.404 10.508 -2.846 1.00 0.00 N ATOM 520 CA PRO A 38 2.446 10.820 -3.863 1.00 0.00 C ATOM 521 C PRO A 38 3.668 11.435 -3.152 1.00 0.00 C ATOM 522 O PRO A 38 3.896 12.629 -3.187 1.00 0.00 O ATOM 523 CB PRO A 38 1.764 11.779 -4.859 1.00 0.00 C ATOM 524 CG PRO A 38 0.418 12.221 -4.217 1.00 0.00 C ATOM 525 CD PRO A 38 0.203 11.385 -2.939 1.00 0.00 C ATOM 0 HA PRO A 38 2.822 9.948 -4.398 1.00 0.00 H new ATOM 0 HB2 PRO A 38 2.398 12.643 -5.058 1.00 0.00 H new ATOM 0 HB3 PRO A 38 1.591 11.284 -5.814 1.00 0.00 H new ATOM 0 HG2 PRO A 38 0.441 13.284 -3.978 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -0.405 12.069 -4.915 1.00 0.00 H new ATOM 0 HD2 PRO A 38 0.111 12.024 -2.060 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -0.712 10.796 -3.002 1.00 0.00 H new ATOM 533 N ARG A 39 4.415 10.567 -2.519 1.00 0.00 N ATOM 534 CA ARG A 39 5.639 10.983 -1.769 1.00 0.00 C ATOM 535 C ARG A 39 6.555 9.767 -1.560 1.00 0.00 C ATOM 536 O ARG A 39 7.761 9.902 -1.492 1.00 0.00 O ATOM 537 CB ARG A 39 5.211 11.570 -0.398 1.00 0.00 C ATOM 538 CG ARG A 39 6.140 12.734 0.013 1.00 0.00 C ATOM 539 CD ARG A 39 5.679 14.036 -0.671 1.00 0.00 C ATOM 540 NE ARG A 39 6.493 15.161 -0.125 1.00 0.00 N ATOM 541 CZ ARG A 39 6.022 16.377 -0.148 1.00 0.00 C ATOM 542 NH1 ARG A 39 5.924 16.997 -1.292 1.00 0.00 N ATOM 543 NH2 ARG A 39 5.665 16.937 0.975 1.00 0.00 N ATOM 0 H ARG A 39 4.224 9.566 -2.490 1.00 0.00 H new ATOM 0 HA ARG A 39 6.184 11.739 -2.335 1.00 0.00 H new ATOM 0 HB2 ARG A 39 4.181 11.923 -0.454 1.00 0.00 H new ATOM 0 HB3 ARG A 39 5.240 10.789 0.362 1.00 0.00 H new ATOM 0 HG2 ARG A 39 6.127 12.857 1.096 1.00 0.00 H new ATOM 0 HG3 ARG A 39 7.168 12.508 -0.270 1.00 0.00 H new ATOM 0 HD2 ARG A 39 5.806 13.964 -1.751 1.00 0.00 H new ATOM 0 HD3 ARG A 39 4.619 14.208 -0.485 1.00 0.00 H new ATOM 0 HE ARG A 39 7.417 14.979 0.266 1.00 0.00 H new ATOM 0 HH11 ARG A 39 6.214 16.530 -2.151 1.00 0.00 H new ATOM 0 HH12 ARG A 39 5.558 17.948 -1.327 1.00 0.00 H new ATOM 0 HH21 ARG A 39 5.756 16.424 1.852 1.00 0.00 H new ATOM 0 HH22 ARG A 39 5.295 17.887 0.976 1.00 0.00 H new ATOM 557 N ASN A 40 5.933 8.618 -1.462 1.00 0.00 N ATOM 558 CA ASN A 40 6.675 7.335 -1.252 1.00 0.00 C ATOM 559 C ASN A 40 6.952 6.607 -2.577 1.00 0.00 C ATOM 560 O ASN A 40 6.062 6.451 -3.391 1.00 0.00 O ATOM 561 CB ASN A 40 5.830 6.447 -0.324 1.00 0.00 C ATOM 562 CG ASN A 40 5.602 7.173 1.008 1.00 0.00 C ATOM 563 OD1 ASN A 40 6.239 6.890 2.003 1.00 0.00 O ATOM 564 ND2 ASN A 40 4.702 8.116 1.067 1.00 0.00 N ATOM 0 H ASN A 40 4.920 8.513 -1.520 1.00 0.00 H new ATOM 0 HA ASN A 40 7.645 7.553 -0.805 1.00 0.00 H new ATOM 0 HB2 ASN A 40 4.874 6.217 -0.794 1.00 0.00 H new ATOM 0 HB3 ASN A 40 6.336 5.497 -0.151 1.00 0.00 H new ATOM 0 HD21 ASN A 40 4.537 8.610 1.944 1.00 0.00 H new ATOM 0 HD22 ASN A 40 4.163 8.359 0.236 1.00 0.00 H new ATOM 571 N CYS A 41 8.185 6.190 -2.727 1.00 0.00 N ATOM 572 CA CYS A 41 8.639 5.459 -3.951 1.00 0.00 C ATOM 573 C CYS A 41 9.007 4.023 -3.552 1.00 0.00 C ATOM 574 O CYS A 41 9.728 3.822 -2.593 1.00 0.00 O ATOM 575 CB CYS A 41 9.849 6.217 -4.528 1.00 0.00 C ATOM 576 SG CYS A 41 9.447 7.773 -5.360 1.00 0.00 S ATOM 0 H CYS A 41 8.917 6.331 -2.031 1.00 0.00 H new ATOM 0 HA CYS A 41 7.859 5.410 -4.711 1.00 0.00 H new ATOM 0 HB2 CYS A 41 10.549 6.425 -3.719 1.00 0.00 H new ATOM 0 HB3 CYS A 41 10.364 5.566 -5.235 1.00 0.00 H new ATOM 581 N ASP A 42 8.502 3.068 -4.297 1.00 0.00 N ATOM 582 CA ASP A 42 8.784 1.627 -4.006 1.00 0.00 C ATOM 583 C ASP A 42 9.070 0.845 -5.303 1.00 0.00 C ATOM 584 O ASP A 42 8.187 0.207 -5.843 1.00 0.00 O ATOM 585 CB ASP A 42 7.549 1.046 -3.258 1.00 0.00 C ATOM 586 CG ASP A 42 7.900 -0.260 -2.522 1.00 0.00 C ATOM 587 OD1 ASP A 42 8.352 -1.169 -3.197 1.00 0.00 O ATOM 588 OD2 ASP A 42 7.695 -0.283 -1.320 1.00 0.00 O ATOM 0 H ASP A 42 7.899 3.229 -5.104 1.00 0.00 H new ATOM 0 HA ASP A 42 9.675 1.535 -3.385 1.00 0.00 H new ATOM 0 HB2 ASP A 42 7.177 1.780 -2.543 1.00 0.00 H new ATOM 0 HB3 ASP A 42 6.745 0.859 -3.970 1.00 0.00 H new ATOM 593 N PRO A 43 10.297 0.917 -5.771 1.00 0.00 N ATOM 594 CA PRO A 43 10.783 0.032 -6.860 1.00 0.00 C ATOM 595 C PRO A 43 10.697 -1.456 -6.498 1.00 0.00 C ATOM 596 O PRO A 43 10.549 -2.288 -7.373 1.00 0.00 O ATOM 597 CB PRO A 43 12.231 0.470 -7.143 1.00 0.00 C ATOM 598 CG PRO A 43 12.521 1.702 -6.242 1.00 0.00 C ATOM 599 CD PRO A 43 11.326 1.876 -5.284 1.00 0.00 C ATOM 0 HA PRO A 43 10.155 0.133 -7.745 1.00 0.00 H new ATOM 0 HB2 PRO A 43 12.928 -0.339 -6.925 1.00 0.00 H new ATOM 0 HB3 PRO A 43 12.358 0.724 -8.195 1.00 0.00 H new ATOM 0 HG2 PRO A 43 13.443 1.556 -5.680 1.00 0.00 H new ATOM 0 HG3 PRO A 43 12.657 2.596 -6.850 1.00 0.00 H new ATOM 0 HD2 PRO A 43 11.611 1.659 -4.254 1.00 0.00 H new ATOM 0 HD3 PRO A 43 10.951 2.899 -5.302 1.00 0.00 H new ATOM 607 N ARG A 44 10.788 -1.747 -5.224 1.00 0.00 N ATOM 608 CA ARG A 44 10.717 -3.170 -4.764 1.00 0.00 C ATOM 609 C ARG A 44 9.349 -3.801 -5.062 1.00 0.00 C ATOM 610 O ARG A 44 9.230 -5.011 -5.081 1.00 0.00 O ATOM 611 CB ARG A 44 10.996 -3.221 -3.248 1.00 0.00 C ATOM 612 CG ARG A 44 12.447 -2.757 -2.976 1.00 0.00 C ATOM 613 CD ARG A 44 12.815 -3.024 -1.499 1.00 0.00 C ATOM 614 NE ARG A 44 12.450 -1.828 -0.680 1.00 0.00 N ATOM 615 CZ ARG A 44 11.197 -1.545 -0.443 1.00 0.00 C ATOM 616 NH1 ARG A 44 10.481 -2.364 0.276 1.00 0.00 N ATOM 617 NH2 ARG A 44 10.700 -0.444 -0.937 1.00 0.00 N ATOM 0 H ARG A 44 10.909 -1.059 -4.480 1.00 0.00 H new ATOM 0 HA ARG A 44 11.467 -3.743 -5.309 1.00 0.00 H new ATOM 0 HB2 ARG A 44 10.292 -2.581 -2.716 1.00 0.00 H new ATOM 0 HB3 ARG A 44 10.851 -4.235 -2.874 1.00 0.00 H new ATOM 0 HG2 ARG A 44 13.137 -3.286 -3.633 1.00 0.00 H new ATOM 0 HG3 ARG A 44 12.546 -1.695 -3.199 1.00 0.00 H new ATOM 0 HD2 ARG A 44 12.288 -3.905 -1.133 1.00 0.00 H new ATOM 0 HD3 ARG A 44 13.881 -3.230 -1.409 1.00 0.00 H new ATOM 0 HE ARG A 44 13.185 -1.229 -0.304 1.00 0.00 H new ATOM 0 HH11 ARG A 44 10.900 -3.216 0.648 1.00 0.00 H new ATOM 0 HH12 ARG A 44 9.502 -2.152 0.467 1.00 0.00 H new ATOM 0 HH21 ARG A 44 11.288 0.175 -1.495 1.00 0.00 H new ATOM 0 HH22 ARG A 44 9.724 -0.203 -0.765 1.00 0.00 H new ATOM 631 N ILE A 45 8.357 -2.973 -5.288 1.00 0.00 N ATOM 632 CA ILE A 45 6.992 -3.500 -5.591 1.00 0.00 C ATOM 633 C ILE A 45 6.984 -3.899 -7.067 1.00 0.00 C ATOM 634 O ILE A 45 7.601 -3.249 -7.890 1.00 0.00 O ATOM 635 CB ILE A 45 5.942 -2.373 -5.272 1.00 0.00 C ATOM 636 CG1 ILE A 45 5.346 -2.679 -3.875 1.00 0.00 C ATOM 637 CG2 ILE A 45 4.781 -2.320 -6.308 1.00 0.00 C ATOM 638 CD1 ILE A 45 4.673 -1.423 -3.271 1.00 0.00 C ATOM 0 H ILE A 45 8.435 -1.956 -5.275 1.00 0.00 H new ATOM 0 HA ILE A 45 6.733 -4.370 -4.988 1.00 0.00 H new ATOM 0 HB ILE A 45 6.449 -1.409 -5.309 1.00 0.00 H new ATOM 0 HG12 ILE A 45 4.615 -3.484 -3.956 1.00 0.00 H new ATOM 0 HG13 ILE A 45 6.134 -3.030 -3.208 1.00 0.00 H new ATOM 0 HG21 ILE A 45 4.088 -1.524 -6.037 1.00 0.00 H new ATOM 0 HG22 ILE A 45 5.188 -2.125 -7.300 1.00 0.00 H new ATOM 0 HG23 ILE A 45 4.254 -3.274 -6.313 1.00 0.00 H new ATOM 0 HD11 ILE A 45 4.263 -1.666 -2.291 1.00 0.00 H new ATOM 0 HD12 ILE A 45 5.412 -0.628 -3.169 1.00 0.00 H new ATOM 0 HD13 ILE A 45 3.870 -1.089 -3.928 1.00 0.00 H new ATOM 650 N ALA A 46 6.274 -4.961 -7.343 1.00 0.00 N ATOM 651 CA ALA A 46 6.173 -5.472 -8.743 1.00 0.00 C ATOM 652 C ALA A 46 4.818 -5.068 -9.307 1.00 0.00 C ATOM 653 O ALA A 46 4.731 -4.518 -10.388 1.00 0.00 O ATOM 654 CB ALA A 46 6.314 -6.995 -8.725 1.00 0.00 C ATOM 0 H ALA A 46 5.754 -5.502 -6.652 1.00 0.00 H new ATOM 0 HA ALA A 46 6.962 -5.053 -9.368 1.00 0.00 H new ATOM 0 HB1 ALA A 46 6.242 -7.379 -9.743 1.00 0.00 H new ATOM 0 HB2 ALA A 46 7.282 -7.266 -8.303 1.00 0.00 H new ATOM 0 HB3 ALA A 46 5.519 -7.427 -8.117 1.00 0.00 H new ATOM 660 N TYR A 47 3.797 -5.359 -8.540 1.00 0.00 N ATOM 661 CA TYR A 47 2.403 -5.017 -8.970 1.00 0.00 C ATOM 662 C TYR A 47 1.433 -5.217 -7.803 1.00 0.00 C ATOM 663 O TYR A 47 1.850 -5.489 -6.694 1.00 0.00 O ATOM 664 CB TYR A 47 1.979 -5.922 -10.178 1.00 0.00 C ATOM 665 CG TYR A 47 2.596 -7.330 -10.099 1.00 0.00 C ATOM 666 CD1 TYR A 47 2.087 -8.281 -9.236 1.00 0.00 C ATOM 667 CD2 TYR A 47 3.672 -7.662 -10.899 1.00 0.00 C ATOM 668 CE1 TYR A 47 2.646 -9.541 -9.180 1.00 0.00 C ATOM 669 CE2 TYR A 47 4.229 -8.921 -10.840 1.00 0.00 C ATOM 670 CZ TYR A 47 3.721 -9.870 -9.981 1.00 0.00 C ATOM 671 OH TYR A 47 4.281 -11.130 -9.926 1.00 0.00 O ATOM 0 H TYR A 47 3.867 -5.820 -7.633 1.00 0.00 H new ATOM 0 HA TYR A 47 2.374 -3.973 -9.281 1.00 0.00 H new ATOM 0 HB2 TYR A 47 0.892 -6.005 -10.203 1.00 0.00 H new ATOM 0 HB3 TYR A 47 2.284 -5.446 -11.110 1.00 0.00 H new ATOM 0 HD1 TYR A 47 1.247 -8.037 -8.602 1.00 0.00 H new ATOM 0 HD2 TYR A 47 4.081 -6.928 -11.577 1.00 0.00 H new ATOM 0 HE1 TYR A 47 2.239 -10.277 -8.503 1.00 0.00 H new ATOM 0 HE2 TYR A 47 5.070 -9.165 -11.472 1.00 0.00 H new ATOM 0 HH TYR A 47 5.027 -11.184 -10.559 1.00 0.00 H new ATOM 681 N GLY A 48 0.164 -5.072 -8.091 1.00 0.00 N ATOM 682 CA GLY A 48 -0.889 -5.238 -7.050 1.00 0.00 C ATOM 683 C GLY A 48 -1.809 -6.400 -7.421 1.00 0.00 C ATOM 684 O GLY A 48 -2.566 -6.307 -8.369 1.00 0.00 O ATOM 0 H GLY A 48 -0.190 -4.842 -9.020 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -0.428 -5.424 -6.080 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -1.468 -4.319 -6.957 1.00 0.00 H new ATOM 688 N ILE A 49 -1.715 -7.462 -6.660 1.00 0.00 N ATOM 689 CA ILE A 49 -2.561 -8.663 -6.916 1.00 0.00 C ATOM 690 C ILE A 49 -3.954 -8.353 -6.336 1.00 0.00 C ATOM 691 O ILE A 49 -4.168 -8.412 -5.140 1.00 0.00 O ATOM 692 CB ILE A 49 -1.908 -9.888 -6.206 1.00 0.00 C ATOM 693 CG1 ILE A 49 -0.527 -10.230 -6.854 1.00 0.00 C ATOM 694 CG2 ILE A 49 -2.849 -11.121 -6.262 1.00 0.00 C ATOM 695 CD1 ILE A 49 -0.655 -10.538 -8.367 1.00 0.00 C ATOM 0 H ILE A 49 -1.081 -7.547 -5.865 1.00 0.00 H new ATOM 0 HA ILE A 49 -2.648 -8.897 -7.977 1.00 0.00 H new ATOM 0 HB ILE A 49 -1.744 -9.625 -5.161 1.00 0.00 H new ATOM 0 HG12 ILE A 49 0.157 -9.394 -6.711 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -0.091 -11.089 -6.345 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -2.374 -11.964 -5.761 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -3.789 -10.885 -5.763 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -3.046 -11.381 -7.302 1.00 0.00 H new ATOM 0 HD11 ILE A 49 0.329 -10.770 -8.776 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -1.318 -11.391 -8.510 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -1.066 -9.669 -8.882 1.00 0.00 H new ATOM 707 N CYS A 50 -4.855 -8.022 -7.228 1.00 0.00 N ATOM 708 CA CYS A 50 -6.255 -7.692 -6.826 1.00 0.00 C ATOM 709 C CYS A 50 -7.137 -8.952 -6.965 1.00 0.00 C ATOM 710 O CYS A 50 -7.050 -9.619 -7.979 1.00 0.00 O ATOM 711 CB CYS A 50 -6.787 -6.579 -7.736 1.00 0.00 C ATOM 712 SG CYS A 50 -5.760 -5.107 -7.972 1.00 0.00 S ATOM 0 H CYS A 50 -4.676 -7.966 -8.231 1.00 0.00 H new ATOM 0 HA CYS A 50 -6.276 -7.354 -5.790 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -6.978 -7.013 -8.717 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -7.749 -6.254 -7.339 1.00 0.00 H new ATOM 717 N PRO A 51 -7.952 -9.258 -5.974 1.00 0.00 N ATOM 718 CA PRO A 51 -8.926 -10.379 -6.070 1.00 0.00 C ATOM 719 C PRO A 51 -10.022 -10.046 -7.104 1.00 0.00 C ATOM 720 O PRO A 51 -11.069 -9.527 -6.768 1.00 0.00 O ATOM 721 CB PRO A 51 -9.481 -10.567 -4.645 1.00 0.00 C ATOM 722 CG PRO A 51 -9.019 -9.334 -3.814 1.00 0.00 C ATOM 723 CD PRO A 51 -8.000 -8.547 -4.665 1.00 0.00 C ATOM 0 HA PRO A 51 -8.471 -11.306 -6.419 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -10.569 -10.637 -4.660 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -9.108 -11.492 -4.204 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -9.871 -8.704 -3.559 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -8.567 -9.654 -2.875 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -8.310 -7.510 -4.791 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -7.019 -8.531 -4.190 1.00 0.00 H new ATOM 731 N LEU A 52 -9.726 -10.356 -8.342 1.00 0.00 N ATOM 732 CA LEU A 52 -10.685 -10.094 -9.460 1.00 0.00 C ATOM 733 C LEU A 52 -10.330 -10.967 -10.674 1.00 0.00 C ATOM 734 O LEU A 52 -9.377 -11.721 -10.647 1.00 0.00 O ATOM 735 CB LEU A 52 -10.613 -8.591 -9.842 1.00 0.00 C ATOM 736 CG LEU A 52 -12.006 -8.097 -10.351 1.00 0.00 C ATOM 737 CD1 LEU A 52 -12.650 -7.173 -9.296 1.00 0.00 C ATOM 738 CD2 LEU A 52 -11.830 -7.318 -11.674 1.00 0.00 C ATOM 0 H LEU A 52 -8.847 -10.786 -8.629 1.00 0.00 H new ATOM 0 HA LEU A 52 -11.698 -10.342 -9.142 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -10.304 -8.003 -8.978 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -9.860 -8.440 -10.616 1.00 0.00 H new ATOM 0 HG LEU A 52 -12.651 -8.960 -10.519 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -13.621 -6.831 -9.656 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -12.781 -7.722 -8.363 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -12.004 -6.312 -9.123 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -12.803 -6.975 -12.026 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -11.181 -6.459 -11.507 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -11.382 -7.970 -12.424 1.00 0.00 H new ATOM 750 N ALA A 53 -11.123 -10.828 -11.708 1.00 0.00 N ATOM 751 CA ALA A 53 -10.913 -11.605 -12.970 1.00 0.00 C ATOM 752 C ALA A 53 -11.474 -10.822 -14.174 1.00 0.00 C ATOM 753 O ALA A 53 -12.464 -10.135 -13.975 1.00 0.00 O ATOM 754 CB ALA A 53 -11.628 -12.958 -12.845 1.00 0.00 C ATOM 755 OXT ALA A 53 -10.879 -10.958 -15.230 1.00 0.00 O ATOM 0 H ALA A 53 -11.923 -10.196 -11.731 1.00 0.00 H new ATOM 0 HA ALA A 53 -9.846 -11.765 -13.128 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -11.482 -13.533 -13.759 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -11.217 -13.510 -12.000 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -12.694 -12.793 -12.687 1.00 0.00 H new TER 761 ALA A 53