USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 247 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 NoAdj-H: A 1 THR H1 : A 1 THR N : A 37 PRO C :(NH2R) USER MOD NoAdj-H: A 1 THR H2 : A 1 THR N : A 37 PRO C :(NH2R) USER MOD Single : A 1 THR N :NH3+ 125:sc= 0.978 (180deg=-0.639) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 45:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -80:sc= 1.26 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot -26:sc= 0.137 USER MOD Single : A 32 LYS NZ :NH3+ -166:sc=-0.00832 (180deg=-0.158) USER MOD Single : A 34 ASN : amide:sc= 1.14 K(o=1.1,f=-0.51) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 5.102 7.096 -0.978 1.00 0.00 N ATOM 2 CA THR A 1 4.421 7.238 -2.219 1.00 0.00 C ATOM 3 C THR A 1 4.161 5.829 -2.696 1.00 0.00 C ATOM 4 O THR A 1 4.833 4.905 -2.232 1.00 0.00 O ATOM 5 CB THR A 1 5.275 8.031 -3.240 1.00 0.00 C ATOM 6 OG1 THR A 1 5.621 9.307 -2.687 1.00 0.00 O ATOM 7 CG2 THR A 1 4.530 8.243 -4.551 1.00 0.00 C ATOM 0 H3 THR A 1 5.999 7.622 -1.012 1.00 0.00 H new ATOM 0 HA THR A 1 3.494 7.801 -2.108 1.00 0.00 H new ATOM 0 HB THR A 1 6.173 7.449 -3.447 1.00 0.00 H new ATOM 0 HG1 THR A 1 6.162 9.807 -3.333 1.00 0.00 H new ATOM 0 HG21 THR A 1 5.161 8.803 -5.242 1.00 0.00 H new ATOM 0 HG22 THR A 1 4.282 7.276 -4.989 1.00 0.00 H new ATOM 0 HG23 THR A 1 3.614 8.802 -4.362 1.00 0.00 H new ATOM 15 N PHE A 2 3.169 5.674 -3.546 1.00 0.00 N ATOM 16 CA PHE A 2 2.748 4.380 -4.067 1.00 0.00 C ATOM 17 C PHE A 2 3.915 3.408 -4.292 1.00 0.00 C ATOM 18 O PHE A 2 4.632 3.496 -5.285 1.00 0.00 O ATOM 19 CB PHE A 2 1.971 4.603 -5.369 1.00 0.00 C ATOM 20 CG PHE A 2 1.600 3.349 -6.112 1.00 0.00 C ATOM 21 CD1 PHE A 2 1.077 2.253 -5.450 1.00 0.00 C ATOM 22 CD2 PHE A 2 1.768 3.280 -7.487 1.00 0.00 C ATOM 23 CE1 PHE A 2 0.731 1.111 -6.141 1.00 0.00 C ATOM 24 CE2 PHE A 2 1.423 2.140 -8.183 1.00 0.00 C ATOM 25 CZ PHE A 2 0.903 1.054 -7.511 1.00 0.00 C ATOM 0 H PHE A 2 2.619 6.455 -3.904 1.00 0.00 H new ATOM 0 HA PHE A 2 2.112 3.910 -3.317 1.00 0.00 H new ATOM 0 HB2 PHE A 2 1.059 5.155 -5.140 1.00 0.00 H new ATOM 0 HB3 PHE A 2 2.568 5.234 -6.027 1.00 0.00 H new ATOM 0 HD1 PHE A 2 0.938 2.292 -4.380 1.00 0.00 H new ATOM 0 HD2 PHE A 2 2.173 4.128 -8.019 1.00 0.00 H new ATOM 0 HE1 PHE A 2 0.326 0.261 -5.612 1.00 0.00 H new ATOM 0 HE2 PHE A 2 1.560 2.098 -9.253 1.00 0.00 H new ATOM 0 HZ PHE A 2 0.631 0.161 -8.054 1.00 0.00 H new ATOM 35 N CYS A 3 4.092 2.501 -3.330 1.00 0.00 N ATOM 36 CA CYS A 3 5.160 1.500 -3.370 1.00 0.00 C ATOM 37 C CYS A 3 5.066 0.627 -4.620 1.00 0.00 C ATOM 38 O CYS A 3 5.965 0.625 -5.458 1.00 0.00 O ATOM 39 CB CYS A 3 5.080 0.593 -2.140 1.00 0.00 C ATOM 40 SG CYS A 3 4.742 1.464 -0.581 1.00 0.00 S ATOM 0 H CYS A 3 3.500 2.439 -2.502 1.00 0.00 H new ATOM 0 HA CYS A 3 6.107 2.040 -3.384 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.300 -0.150 -2.303 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.021 0.051 -2.042 1.00 0.00 H new ATOM 45 N GLY A 4 3.974 -0.122 -4.728 1.00 0.00 N ATOM 46 CA GLY A 4 3.781 -0.997 -5.869 1.00 0.00 C ATOM 47 C GLY A 4 2.481 -1.771 -5.781 1.00 0.00 C ATOM 48 O GLY A 4 1.755 -1.897 -6.764 1.00 0.00 O ATOM 0 H GLY A 4 3.218 -0.139 -4.044 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.789 -0.405 -6.784 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.615 -1.696 -5.934 1.00 0.00 H new ATOM 52 N GLU A 5 2.188 -2.291 -4.597 1.00 0.00 N ATOM 53 CA GLU A 5 0.964 -3.054 -4.381 1.00 0.00 C ATOM 54 C GLU A 5 -0.220 -2.124 -4.169 1.00 0.00 C ATOM 55 O GLU A 5 -0.058 -0.912 -4.013 1.00 0.00 O ATOM 56 CB GLU A 5 1.091 -3.945 -3.150 1.00 0.00 C ATOM 57 CG GLU A 5 2.344 -4.790 -3.114 1.00 0.00 C ATOM 58 CD GLU A 5 2.517 -5.459 -1.772 1.00 0.00 C ATOM 59 OE1 GLU A 5 1.965 -6.554 -1.561 1.00 0.00 O ATOM 60 OE2 GLU A 5 3.183 -4.866 -0.907 1.00 0.00 O ATOM 0 H GLU A 5 2.780 -2.199 -3.771 1.00 0.00 H new ATOM 0 HA GLU A 5 0.804 -3.666 -5.269 1.00 0.00 H new ATOM 0 HB2 GLU A 5 1.065 -3.318 -2.259 1.00 0.00 H new ATOM 0 HB3 GLU A 5 0.223 -4.603 -3.102 1.00 0.00 H new ATOM 0 HG2 GLU A 5 2.297 -5.547 -3.897 1.00 0.00 H new ATOM 0 HG3 GLU A 5 3.212 -4.166 -3.326 1.00 0.00 H new ATOM 67 N THR A 6 -1.402 -2.709 -4.111 1.00 0.00 N ATOM 68 CA THR A 6 -2.618 -1.961 -3.863 1.00 0.00 C ATOM 69 C THR A 6 -3.540 -2.779 -2.972 1.00 0.00 C ATOM 70 O THR A 6 -3.938 -3.889 -3.331 1.00 0.00 O ATOM 71 CB THR A 6 -3.349 -1.587 -5.170 1.00 0.00 C ATOM 72 OG1 THR A 6 -3.221 -2.649 -6.129 1.00 0.00 O ATOM 73 CG2 THR A 6 -2.792 -0.298 -5.756 1.00 0.00 C ATOM 0 H THR A 6 -1.545 -3.711 -4.234 1.00 0.00 H new ATOM 0 HA THR A 6 -2.342 -1.030 -3.368 1.00 0.00 H new ATOM 0 HB THR A 6 -4.403 -1.435 -4.936 1.00 0.00 H new ATOM 0 HG1 THR A 6 -3.385 -3.509 -5.689 1.00 0.00 H new ATOM 0 HG21 THR A 6 -3.324 -0.057 -6.676 1.00 0.00 H new ATOM 0 HG22 THR A 6 -2.921 0.513 -5.039 1.00 0.00 H new ATOM 0 HG23 THR A 6 -1.731 -0.425 -5.973 1.00 0.00 H new ATOM 81 N CYS A 7 -3.862 -2.234 -1.810 1.00 0.00 N ATOM 82 CA CYS A 7 -4.735 -2.909 -0.862 1.00 0.00 C ATOM 83 C CYS A 7 -6.191 -2.826 -1.345 1.00 0.00 C ATOM 84 O CYS A 7 -7.001 -2.085 -0.797 1.00 0.00 O ATOM 85 CB CYS A 7 -4.569 -2.299 0.542 1.00 0.00 C ATOM 86 SG CYS A 7 -4.728 -0.486 0.606 1.00 0.00 S ATOM 0 H CYS A 7 -3.530 -1.321 -1.499 1.00 0.00 H new ATOM 0 HA CYS A 7 -4.459 -3.962 -0.800 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -5.314 -2.739 1.205 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.590 -2.579 0.932 1.00 0.00 H new ATOM 91 N ARG A 8 -6.476 -3.567 -2.417 1.00 0.00 N ATOM 92 CA ARG A 8 -7.794 -3.584 -3.058 1.00 0.00 C ATOM 93 C ARG A 8 -8.877 -4.196 -2.160 1.00 0.00 C ATOM 94 O ARG A 8 -9.402 -3.543 -1.267 1.00 0.00 O ATOM 95 CB ARG A 8 -7.699 -4.357 -4.384 1.00 0.00 C ATOM 96 CG ARG A 8 -8.676 -3.886 -5.447 1.00 0.00 C ATOM 97 CD ARG A 8 -8.342 -2.481 -5.919 1.00 0.00 C ATOM 98 NE ARG A 8 -7.088 -2.420 -6.670 1.00 0.00 N ATOM 99 CZ ARG A 8 -6.555 -1.282 -7.121 1.00 0.00 C ATOM 100 NH1 ARG A 8 -7.137 -0.119 -6.852 1.00 0.00 N ATOM 101 NH2 ARG A 8 -5.423 -1.308 -7.815 1.00 0.00 N ATOM 0 H ARG A 8 -5.795 -4.177 -2.869 1.00 0.00 H new ATOM 0 HA ARG A 8 -8.090 -2.552 -3.244 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.685 -4.267 -4.773 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -7.873 -5.415 -4.189 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -8.654 -4.572 -6.294 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -9.690 -3.906 -5.047 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -9.154 -2.110 -6.545 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -8.276 -1.818 -5.056 1.00 0.00 H new ATOM 0 HE ARG A 8 -6.595 -3.293 -6.859 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -7.994 -0.093 -6.299 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -6.727 0.749 -7.198 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -4.961 -2.197 -8.004 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -5.016 -0.439 -8.160 1.00 0.00 H new ATOM 115 N VAL A 9 -9.212 -5.457 -2.413 1.00 0.00 N ATOM 116 CA VAL A 9 -10.242 -6.149 -1.638 1.00 0.00 C ATOM 117 C VAL A 9 -9.610 -6.784 -0.412 1.00 0.00 C ATOM 118 O VAL A 9 -10.167 -6.763 0.682 1.00 0.00 O ATOM 119 CB VAL A 9 -10.948 -7.238 -2.477 1.00 0.00 C ATOM 120 CG1 VAL A 9 -12.074 -7.891 -1.688 1.00 0.00 C ATOM 121 CG2 VAL A 9 -11.475 -6.652 -3.780 1.00 0.00 C ATOM 0 H VAL A 9 -8.787 -6.022 -3.148 1.00 0.00 H new ATOM 0 HA VAL A 9 -10.991 -5.416 -1.339 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.215 -8.008 -2.717 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -12.554 -8.653 -2.302 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -11.668 -8.353 -0.788 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -12.808 -7.135 -1.408 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -11.969 -7.434 -4.357 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -12.189 -5.858 -3.560 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -10.645 -6.244 -4.357 1.00 0.00 H new ATOM 131 N ILE A 10 -8.412 -7.297 -0.608 1.00 0.00 N ATOM 132 CA ILE A 10 -7.636 -7.886 0.464 1.00 0.00 C ATOM 133 C ILE A 10 -6.414 -7.002 0.669 1.00 0.00 C ATOM 134 O ILE A 10 -5.402 -7.152 -0.014 1.00 0.00 O ATOM 135 CB ILE A 10 -7.213 -9.355 0.179 1.00 0.00 C ATOM 136 CG1 ILE A 10 -6.607 -9.524 -1.230 1.00 0.00 C ATOM 137 CG2 ILE A 10 -8.400 -10.291 0.371 1.00 0.00 C ATOM 138 CD1 ILE A 10 -7.623 -9.612 -2.356 1.00 0.00 C ATOM 0 H ILE A 10 -7.949 -7.317 -1.516 1.00 0.00 H new ATOM 0 HA ILE A 10 -8.251 -7.935 1.363 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.433 -9.617 0.894 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.940 -8.684 -1.426 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -5.995 -10.426 -1.241 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -8.091 -11.317 0.169 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -8.760 -10.216 1.397 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -9.199 -10.011 -0.315 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -7.103 -9.729 -3.307 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -8.276 -10.469 -2.191 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -8.220 -8.700 -2.379 1.00 0.00 H new ATOM 150 N PRO A 11 -6.528 -5.999 1.547 1.00 0.00 N ATOM 151 CA PRO A 11 -5.462 -5.030 1.775 1.00 0.00 C ATOM 152 C PRO A 11 -4.215 -5.573 2.440 1.00 0.00 C ATOM 153 O PRO A 11 -3.883 -6.754 2.358 1.00 0.00 O ATOM 154 CB PRO A 11 -6.101 -3.990 2.698 1.00 0.00 C ATOM 155 CG PRO A 11 -7.553 -4.185 2.546 1.00 0.00 C ATOM 156 CD PRO A 11 -7.730 -5.661 2.330 1.00 0.00 C ATOM 0 HA PRO A 11 -5.110 -4.657 0.813 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -5.789 -4.136 3.732 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -5.807 -2.979 2.416 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -8.091 -3.849 3.433 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -7.941 -3.614 1.703 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -7.772 -6.209 3.271 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -8.648 -5.887 1.788 1.00 0.00 H new ATOM 164 N VAL A 12 -3.540 -4.649 3.102 1.00 0.00 N ATOM 165 CA VAL A 12 -2.313 -4.902 3.817 1.00 0.00 C ATOM 166 C VAL A 12 -1.203 -5.329 2.875 1.00 0.00 C ATOM 167 O VAL A 12 -0.896 -6.514 2.741 1.00 0.00 O ATOM 168 CB VAL A 12 -2.465 -5.950 4.943 1.00 0.00 C ATOM 169 CG1 VAL A 12 -1.221 -5.980 5.823 1.00 0.00 C ATOM 170 CG2 VAL A 12 -3.707 -5.680 5.781 1.00 0.00 C ATOM 0 H VAL A 12 -3.844 -3.677 3.155 1.00 0.00 H new ATOM 0 HA VAL A 12 -2.050 -3.954 4.286 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.581 -6.928 4.476 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -1.349 -6.724 6.609 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -0.353 -6.238 5.217 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -1.070 -4.999 6.273 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -3.788 -6.433 6.565 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -3.633 -4.691 6.234 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -4.591 -5.722 5.145 1.00 0.00 H new ATOM 180 N CYS A 13 -0.613 -4.335 2.237 1.00 0.00 N ATOM 181 CA CYS A 13 0.488 -4.542 1.301 1.00 0.00 C ATOM 182 C CYS A 13 1.571 -5.397 1.968 1.00 0.00 C ATOM 183 O CYS A 13 2.249 -4.938 2.884 1.00 0.00 O ATOM 184 CB CYS A 13 1.048 -3.176 0.919 1.00 0.00 C ATOM 185 SG CYS A 13 -0.210 -1.853 0.987 1.00 0.00 S ATOM 0 H CYS A 13 -0.881 -3.357 2.350 1.00 0.00 H new ATOM 0 HA CYS A 13 0.142 -5.061 0.407 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.870 -2.925 1.589 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.462 -3.226 -0.088 1.00 0.00 H new ATOM 190 N THR A 14 1.669 -6.656 1.557 1.00 0.00 N ATOM 191 CA THR A 14 2.604 -7.601 2.164 1.00 0.00 C ATOM 192 C THR A 14 4.012 -7.613 1.537 1.00 0.00 C ATOM 193 O THR A 14 4.995 -7.871 2.234 1.00 0.00 O ATOM 194 CB THR A 14 2.014 -9.024 2.107 1.00 0.00 C ATOM 195 OG1 THR A 14 0.654 -9.000 2.563 1.00 0.00 O ATOM 196 CG2 THR A 14 2.815 -9.992 2.967 1.00 0.00 C ATOM 0 H THR A 14 1.109 -7.050 0.801 1.00 0.00 H new ATOM 0 HA THR A 14 2.734 -7.261 3.191 1.00 0.00 H new ATOM 0 HB THR A 14 2.058 -9.366 1.073 1.00 0.00 H new ATOM 0 HG1 THR A 14 0.280 -9.905 2.524 1.00 0.00 H new ATOM 0 HG21 THR A 14 2.372 -10.986 2.904 1.00 0.00 H new ATOM 0 HG22 THR A 14 3.844 -10.030 2.610 1.00 0.00 H new ATOM 0 HG23 THR A 14 2.803 -9.654 4.003 1.00 0.00 H new ATOM 204 N TYR A 15 4.124 -7.360 0.242 1.00 0.00 N ATOM 205 CA TYR A 15 5.430 -7.385 -0.418 1.00 0.00 C ATOM 206 C TYR A 15 6.254 -6.159 -0.044 1.00 0.00 C ATOM 207 O TYR A 15 7.432 -6.256 0.299 1.00 0.00 O ATOM 208 CB TYR A 15 5.258 -7.466 -1.939 1.00 0.00 C ATOM 209 CG TYR A 15 6.559 -7.596 -2.702 1.00 0.00 C ATOM 210 CD1 TYR A 15 7.491 -8.570 -2.367 1.00 0.00 C ATOM 211 CD2 TYR A 15 6.851 -6.745 -3.761 1.00 0.00 C ATOM 212 CE1 TYR A 15 8.678 -8.692 -3.064 1.00 0.00 C ATOM 213 CE2 TYR A 15 8.036 -6.862 -4.462 1.00 0.00 C ATOM 214 CZ TYR A 15 8.945 -7.835 -4.110 1.00 0.00 C ATOM 215 OH TYR A 15 10.126 -7.953 -4.806 1.00 0.00 O ATOM 0 H TYR A 15 3.340 -7.137 -0.371 1.00 0.00 H new ATOM 0 HA TYR A 15 5.965 -8.271 -0.077 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.623 -8.319 -2.177 1.00 0.00 H new ATOM 0 HB3 TYR A 15 4.735 -6.574 -2.283 1.00 0.00 H new ATOM 0 HD1 TYR A 15 7.284 -9.243 -1.548 1.00 0.00 H new ATOM 0 HD2 TYR A 15 6.141 -5.981 -4.040 1.00 0.00 H new ATOM 0 HE1 TYR A 15 9.392 -9.454 -2.791 1.00 0.00 H new ATOM 0 HE2 TYR A 15 8.249 -6.193 -5.283 1.00 0.00 H new ATOM 0 HH TYR A 15 10.159 -7.275 -5.513 1.00 0.00 H new ATOM 225 N SER A 16 5.613 -5.012 -0.104 1.00 0.00 N ATOM 226 CA SER A 16 6.249 -3.746 0.227 1.00 0.00 C ATOM 227 C SER A 16 6.169 -3.497 1.733 1.00 0.00 C ATOM 228 O SER A 16 6.597 -2.453 2.234 1.00 0.00 O ATOM 229 CB SER A 16 5.583 -2.624 -0.584 1.00 0.00 C ATOM 230 OG SER A 16 4.188 -2.561 -0.336 1.00 0.00 O ATOM 0 H SER A 16 4.636 -4.926 -0.383 1.00 0.00 H new ATOM 0 HA SER A 16 7.306 -3.772 -0.036 1.00 0.00 H new ATOM 0 HB2 SER A 16 6.042 -1.669 -0.330 1.00 0.00 H new ATOM 0 HB3 SER A 16 5.757 -2.789 -1.647 1.00 0.00 H new ATOM 0 HG SER A 16 3.730 -3.248 -0.865 1.00 0.00 H new ATOM 236 N ALA A 17 5.633 -4.483 2.453 1.00 0.00 N ATOM 237 CA ALA A 17 5.493 -4.402 3.904 1.00 0.00 C ATOM 238 C ALA A 17 6.845 -4.287 4.600 1.00 0.00 C ATOM 239 O ALA A 17 6.923 -3.772 5.711 1.00 0.00 O ATOM 240 CB ALA A 17 4.741 -5.607 4.443 1.00 0.00 C ATOM 0 H ALA A 17 5.287 -5.353 2.049 1.00 0.00 H new ATOM 0 HA ALA A 17 4.923 -3.498 4.118 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.649 -5.524 5.526 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.747 -5.645 3.997 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.286 -6.517 4.194 1.00 0.00 H new ATOM 246 N ALA A 18 7.904 -4.766 3.943 1.00 0.00 N ATOM 247 CA ALA A 18 9.256 -4.705 4.508 1.00 0.00 C ATOM 248 C ALA A 18 9.602 -3.271 4.893 1.00 0.00 C ATOM 249 O ALA A 18 10.167 -3.010 5.951 1.00 0.00 O ATOM 250 CB ALA A 18 10.270 -5.250 3.513 1.00 0.00 C ATOM 0 H ALA A 18 7.853 -5.200 3.021 1.00 0.00 H new ATOM 0 HA ALA A 18 9.289 -5.322 5.406 1.00 0.00 H new ATOM 0 HB1 ALA A 18 11.269 -5.198 3.946 1.00 0.00 H new ATOM 0 HB2 ALA A 18 10.029 -6.287 3.279 1.00 0.00 H new ATOM 0 HB3 ALA A 18 10.239 -4.656 2.600 1.00 0.00 H new ATOM 256 N LEU A 19 9.211 -2.347 4.028 1.00 0.00 N ATOM 257 CA LEU A 19 9.415 -0.922 4.253 1.00 0.00 C ATOM 258 C LEU A 19 8.369 -0.319 5.158 1.00 0.00 C ATOM 259 O LEU A 19 8.467 0.843 5.530 1.00 0.00 O ATOM 260 CB LEU A 19 9.419 -0.165 2.935 1.00 0.00 C ATOM 261 CG LEU A 19 10.797 0.132 2.359 1.00 0.00 C ATOM 262 CD1 LEU A 19 11.691 -1.099 2.387 1.00 0.00 C ATOM 263 CD2 LEU A 19 10.681 0.670 0.943 1.00 0.00 C ATOM 0 H LEU A 19 8.742 -2.564 3.148 1.00 0.00 H new ATOM 0 HA LEU A 19 10.383 -0.828 4.745 1.00 0.00 H new ATOM 0 HB2 LEU A 19 8.854 -0.741 2.202 1.00 0.00 H new ATOM 0 HB3 LEU A 19 8.891 0.778 3.075 1.00 0.00 H new ATOM 0 HG LEU A 19 11.259 0.894 2.987 1.00 0.00 H new ATOM 0 HD11 LEU A 19 12.666 -0.850 1.968 1.00 0.00 H new ATOM 0 HD12 LEU A 19 11.813 -1.437 3.416 1.00 0.00 H new ATOM 0 HD13 LEU A 19 11.235 -1.893 1.796 1.00 0.00 H new ATOM 0 HD21 LEU A 19 11.676 0.876 0.549 1.00 0.00 H new ATOM 0 HD22 LEU A 19 10.187 -0.069 0.312 1.00 0.00 H new ATOM 0 HD23 LEU A 19 10.096 1.590 0.950 1.00 0.00 H new ATOM 275 N GLY A 20 7.365 -1.094 5.479 1.00 0.00 N ATOM 276 CA GLY A 20 6.291 -0.603 6.307 1.00 0.00 C ATOM 277 C GLY A 20 5.295 0.148 5.465 1.00 0.00 C ATOM 278 O GLY A 20 4.651 1.090 5.929 1.00 0.00 O ATOM 0 H GLY A 20 7.268 -2.065 5.181 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.800 -1.435 6.811 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.689 0.050 7.084 1.00 0.00 H new ATOM 282 N CYS A 21 5.185 -0.283 4.213 1.00 0.00 N ATOM 283 CA CYS A 21 4.276 0.325 3.260 1.00 0.00 C ATOM 284 C CYS A 21 2.840 0.181 3.721 1.00 0.00 C ATOM 285 O CYS A 21 2.241 -0.891 3.618 1.00 0.00 O ATOM 286 CB CYS A 21 4.440 -0.316 1.882 1.00 0.00 C ATOM 287 SG CYS A 21 5.756 0.424 0.846 1.00 0.00 S ATOM 0 H CYS A 21 5.724 -1.062 3.835 1.00 0.00 H new ATOM 0 HA CYS A 21 4.519 1.385 3.192 1.00 0.00 H new ATOM 0 HB2 CYS A 21 4.653 -1.377 2.013 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.493 -0.244 1.348 1.00 0.00 H new ATOM 292 N THR A 22 2.287 1.268 4.209 1.00 0.00 N ATOM 293 CA THR A 22 0.923 1.276 4.659 1.00 0.00 C ATOM 294 C THR A 22 0.094 2.154 3.749 1.00 0.00 C ATOM 295 O THR A 22 0.469 3.281 3.430 1.00 0.00 O ATOM 296 CB THR A 22 0.791 1.750 6.112 1.00 0.00 C ATOM 297 OG1 THR A 22 1.680 2.848 6.356 1.00 0.00 O ATOM 298 CG2 THR A 22 1.093 0.618 7.083 1.00 0.00 C ATOM 0 H THR A 22 2.769 2.162 4.303 1.00 0.00 H new ATOM 0 HA THR A 22 0.557 0.250 4.622 1.00 0.00 H new ATOM 0 HB THR A 22 -0.237 2.076 6.270 1.00 0.00 H new ATOM 0 HG1 THR A 22 1.587 3.144 7.286 1.00 0.00 H new ATOM 0 HG21 THR A 22 0.993 0.980 8.106 1.00 0.00 H new ATOM 0 HG22 THR A 22 0.392 -0.200 6.917 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.111 0.263 6.922 1.00 0.00 H new ATOM 306 N CYS A 23 -1.016 1.617 3.311 1.00 0.00 N ATOM 307 CA CYS A 23 -1.897 2.340 2.426 1.00 0.00 C ATOM 308 C CYS A 23 -2.958 3.096 3.220 1.00 0.00 C ATOM 309 O CYS A 23 -2.695 3.578 4.319 1.00 0.00 O ATOM 310 CB CYS A 23 -2.531 1.378 1.426 1.00 0.00 C ATOM 311 SG CYS A 23 -3.542 0.059 2.156 1.00 0.00 S ATOM 0 H CYS A 23 -1.333 0.678 3.553 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.317 3.078 1.871 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.152 1.952 0.738 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.738 0.921 0.834 1.00 0.00 H new ATOM 316 N ASP A 24 -4.153 3.178 2.660 1.00 0.00 N ATOM 317 CA ASP A 24 -5.267 3.860 3.308 1.00 0.00 C ATOM 318 C ASP A 24 -6.336 2.845 3.725 1.00 0.00 C ATOM 319 O ASP A 24 -6.745 2.803 4.882 1.00 0.00 O ATOM 320 CB ASP A 24 -5.858 4.895 2.345 1.00 0.00 C ATOM 321 CG ASP A 24 -6.864 5.818 3.002 1.00 0.00 C ATOM 322 OD1 ASP A 24 -6.489 6.533 3.952 1.00 0.00 O ATOM 323 OD2 ASP A 24 -8.030 5.851 2.550 1.00 0.00 O ATOM 0 H ASP A 24 -4.380 2.778 1.750 1.00 0.00 H new ATOM 0 HA ASP A 24 -4.910 4.369 4.203 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -5.049 5.492 1.923 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -6.339 4.377 1.515 1.00 0.00 H new ATOM 328 N ASP A 25 -6.753 2.030 2.751 1.00 0.00 N ATOM 329 CA ASP A 25 -7.770 0.976 2.924 1.00 0.00 C ATOM 330 C ASP A 25 -9.122 1.532 3.297 1.00 0.00 C ATOM 331 O ASP A 25 -9.333 2.122 4.356 1.00 0.00 O ATOM 332 CB ASP A 25 -7.341 -0.115 3.921 1.00 0.00 C ATOM 333 CG ASP A 25 -8.378 -1.222 4.074 1.00 0.00 C ATOM 334 OD1 ASP A 25 -9.330 -1.282 3.260 1.00 0.00 O ATOM 335 OD2 ASP A 25 -8.215 -2.059 4.986 1.00 0.00 O ATOM 0 H ASP A 25 -6.389 2.082 1.800 1.00 0.00 H new ATOM 0 HA ASP A 25 -7.861 0.505 1.945 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -6.398 -0.551 3.591 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -7.158 0.341 4.894 1.00 0.00 H new ATOM 340 N ARG A 26 -10.029 1.301 2.374 1.00 0.00 N ATOM 341 CA ARG A 26 -11.409 1.717 2.463 1.00 0.00 C ATOM 342 C ARG A 26 -12.155 1.059 1.330 1.00 0.00 C ATOM 343 O ARG A 26 -12.777 1.729 0.506 1.00 0.00 O ATOM 344 CB ARG A 26 -11.510 3.235 2.372 1.00 0.00 C ATOM 345 CG ARG A 26 -11.508 3.936 3.721 1.00 0.00 C ATOM 346 CD ARG A 26 -10.783 5.265 3.665 1.00 0.00 C ATOM 347 NE ARG A 26 -10.918 6.012 4.916 1.00 0.00 N ATOM 348 CZ ARG A 26 -10.120 7.018 5.268 1.00 0.00 C ATOM 349 NH1 ARG A 26 -9.066 7.319 4.526 1.00 0.00 N ATOM 350 NH2 ARG A 26 -10.356 7.698 6.387 1.00 0.00 N ATOM 0 H ARG A 26 -9.817 0.801 1.511 1.00 0.00 H new ATOM 0 HA ARG A 26 -11.841 1.420 3.419 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -10.676 3.610 1.778 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -12.424 3.497 1.839 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -12.535 4.096 4.049 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -11.033 3.294 4.463 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -9.727 5.094 3.456 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -11.179 5.860 2.842 1.00 0.00 H new ATOM 0 HE ARG A 26 -11.667 5.747 5.556 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -8.865 6.780 3.684 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -8.455 8.090 4.796 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -11.150 7.449 6.977 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -9.743 8.468 6.655 1.00 0.00 H new ATOM 364 N SER A 27 -11.990 -0.265 1.270 1.00 0.00 N ATOM 365 CA SER A 27 -12.541 -1.107 0.211 1.00 0.00 C ATOM 366 C SER A 27 -11.573 -1.054 -0.963 1.00 0.00 C ATOM 367 O SER A 27 -11.685 -1.822 -1.923 1.00 0.00 O ATOM 368 CB SER A 27 -13.958 -0.683 -0.212 1.00 0.00 C ATOM 369 OG SER A 27 -14.498 -1.577 -1.170 1.00 0.00 O ATOM 0 H SER A 27 -11.461 -0.788 1.968 1.00 0.00 H new ATOM 0 HA SER A 27 -12.647 -2.127 0.580 1.00 0.00 H new ATOM 0 HB2 SER A 27 -14.607 -0.649 0.663 1.00 0.00 H new ATOM 0 HB3 SER A 27 -13.930 0.325 -0.627 1.00 0.00 H new ATOM 0 HG SER A 27 -13.769 -2.003 -1.667 1.00 0.00 H new ATOM 375 N ASP A 28 -10.609 -0.140 -0.828 1.00 0.00 N ATOM 376 CA ASP A 28 -9.551 0.083 -1.797 1.00 0.00 C ATOM 377 C ASP A 28 -8.716 1.285 -1.358 1.00 0.00 C ATOM 378 O ASP A 28 -9.115 2.022 -0.454 1.00 0.00 O ATOM 379 CB ASP A 28 -10.113 0.309 -3.210 1.00 0.00 C ATOM 380 CG ASP A 28 -9.054 0.202 -4.297 1.00 0.00 C ATOM 381 OD1 ASP A 28 -7.898 -0.166 -3.985 1.00 0.00 O ATOM 382 OD2 ASP A 28 -9.376 0.454 -5.477 1.00 0.00 O ATOM 0 H ASP A 28 -10.548 0.478 -0.019 1.00 0.00 H new ATOM 0 HA ASP A 28 -8.925 -0.808 -1.838 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -10.899 -0.421 -3.403 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -10.576 1.295 -3.257 1.00 0.00 H new ATOM 387 N GLY A 29 -7.572 1.480 -1.995 1.00 0.00 N ATOM 388 CA GLY A 29 -6.706 2.590 -1.667 1.00 0.00 C ATOM 389 C GLY A 29 -5.454 2.601 -2.503 1.00 0.00 C ATOM 390 O GLY A 29 -5.504 2.439 -3.721 1.00 0.00 O ATOM 0 H GLY A 29 -7.225 0.880 -2.743 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -7.246 3.525 -1.813 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -6.436 2.539 -0.612 1.00 0.00 H new ATOM 394 N LEU A 30 -4.325 2.803 -1.843 1.00 0.00 N ATOM 395 CA LEU A 30 -3.045 2.857 -2.519 1.00 0.00 C ATOM 396 C LEU A 30 -1.917 2.756 -1.495 1.00 0.00 C ATOM 397 O LEU A 30 -1.838 3.571 -0.578 1.00 0.00 O ATOM 398 CB LEU A 30 -2.956 4.178 -3.276 1.00 0.00 C ATOM 399 CG LEU A 30 -1.818 4.289 -4.285 1.00 0.00 C ATOM 400 CD1 LEU A 30 -2.062 3.342 -5.448 1.00 0.00 C ATOM 401 CD2 LEU A 30 -1.688 5.717 -4.782 1.00 0.00 C ATOM 0 H LEU A 30 -4.273 2.933 -0.833 1.00 0.00 H new ATOM 0 HA LEU A 30 -2.951 2.026 -3.218 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.898 4.339 -3.800 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -2.853 4.985 -2.550 1.00 0.00 H new ATOM 0 HG LEU A 30 -0.885 4.011 -3.795 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -1.245 3.427 -6.164 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -2.115 2.318 -5.078 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -3.001 3.601 -5.937 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -0.871 5.779 -5.501 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -2.618 6.021 -5.262 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -1.481 6.378 -3.940 1.00 0.00 H new ATOM 413 N CYS A 31 -1.067 1.746 -1.642 1.00 0.00 N ATOM 414 CA CYS A 31 0.044 1.525 -0.712 1.00 0.00 C ATOM 415 C CYS A 31 1.062 2.652 -0.779 1.00 0.00 C ATOM 416 O CYS A 31 1.449 3.081 -1.863 1.00 0.00 O ATOM 417 CB CYS A 31 0.723 0.196 -1.021 1.00 0.00 C ATOM 418 SG CYS A 31 -0.397 -1.235 -0.931 1.00 0.00 S ATOM 0 H CYS A 31 -1.123 1.063 -2.398 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.365 1.502 0.298 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.158 0.244 -2.019 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.546 0.047 -0.322 1.00 0.00 H new ATOM 423 N LYS A 32 1.492 3.130 0.380 1.00 0.00 N ATOM 424 CA LYS A 32 2.463 4.208 0.446 1.00 0.00 C ATOM 425 C LYS A 32 3.718 3.758 1.191 1.00 0.00 C ATOM 426 O LYS A 32 3.641 2.965 2.124 1.00 0.00 O ATOM 427 CB LYS A 32 1.834 5.434 1.100 1.00 0.00 C ATOM 428 CG LYS A 32 1.555 6.552 0.112 1.00 0.00 C ATOM 429 CD LYS A 32 0.645 6.079 -1.010 1.00 0.00 C ATOM 430 CE LYS A 32 0.607 7.058 -2.162 1.00 0.00 C ATOM 431 NZ LYS A 32 0.390 8.459 -1.701 1.00 0.00 N ATOM 0 H LYS A 32 1.182 2.786 1.289 1.00 0.00 H new ATOM 0 HA LYS A 32 2.764 4.479 -0.566 1.00 0.00 H new ATOM 0 HB2 LYS A 32 0.902 5.143 1.585 1.00 0.00 H new ATOM 0 HB3 LYS A 32 2.498 5.804 1.881 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.092 7.392 0.630 1.00 0.00 H new ATOM 0 HG3 LYS A 32 2.494 6.914 -0.306 1.00 0.00 H new ATOM 0 HD2 LYS A 32 0.988 5.109 -1.370 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -0.364 5.936 -0.622 1.00 0.00 H new ATOM 0 HE2 LYS A 32 1.543 7.000 -2.717 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -0.190 6.776 -2.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 0.135 9.056 -2.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -0.380 8.479 -1.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 1.263 8.820 -1.266 1.00 0.00 H new ATOM 445 N ARG A 33 4.871 4.221 0.715 1.00 0.00 N ATOM 446 CA ARG A 33 6.172 3.829 1.268 1.00 0.00 C ATOM 447 C ARG A 33 6.523 4.563 2.569 1.00 0.00 C ATOM 448 O ARG A 33 5.660 4.828 3.398 1.00 0.00 O ATOM 449 CB ARG A 33 7.250 4.082 0.206 1.00 0.00 C ATOM 450 CG ARG A 33 8.124 2.873 -0.082 1.00 0.00 C ATOM 451 CD ARG A 33 8.927 3.028 -1.370 1.00 0.00 C ATOM 452 NE ARG A 33 9.929 4.097 -1.295 1.00 0.00 N ATOM 453 CZ ARG A 33 9.780 5.312 -1.838 1.00 0.00 C ATOM 454 NH1 ARG A 33 8.692 5.618 -2.532 1.00 0.00 N ATOM 455 NH2 ARG A 33 10.733 6.220 -1.709 1.00 0.00 N ATOM 0 H ARG A 33 4.934 4.877 -0.063 1.00 0.00 H new ATOM 0 HA ARG A 33 6.120 2.771 1.525 1.00 0.00 H new ATOM 0 HB2 ARG A 33 6.768 4.399 -0.719 1.00 0.00 H new ATOM 0 HB3 ARG A 33 7.883 4.906 0.534 1.00 0.00 H new ATOM 0 HG2 ARG A 33 8.808 2.716 0.752 1.00 0.00 H new ATOM 0 HG3 ARG A 33 7.497 1.984 -0.153 1.00 0.00 H new ATOM 0 HD2 ARG A 33 9.425 2.086 -1.597 1.00 0.00 H new ATOM 0 HD3 ARG A 33 8.245 3.234 -2.195 1.00 0.00 H new ATOM 0 HE ARG A 33 10.797 3.902 -0.796 1.00 0.00 H new ATOM 0 HH11 ARG A 33 7.955 4.924 -2.658 1.00 0.00 H new ATOM 0 HH12 ARG A 33 8.592 6.547 -2.940 1.00 0.00 H new ATOM 0 HH21 ARG A 33 11.585 5.996 -1.195 1.00 0.00 H new ATOM 0 HH22 ARG A 33 10.616 7.144 -2.124 1.00 0.00 H new ATOM 469 N ASN A 34 7.810 4.879 2.729 1.00 0.00 N ATOM 470 CA ASN A 34 8.327 5.576 3.912 1.00 0.00 C ATOM 471 C ASN A 34 9.559 6.367 3.520 1.00 0.00 C ATOM 472 O ASN A 34 10.240 6.007 2.557 1.00 0.00 O ATOM 473 CB ASN A 34 8.671 4.587 5.007 1.00 0.00 C ATOM 474 CG ASN A 34 7.520 4.305 5.941 1.00 0.00 C ATOM 475 OD1 ASN A 34 6.956 5.213 6.548 1.00 0.00 O ATOM 476 ND2 ASN A 34 7.183 3.035 6.068 1.00 0.00 N ATOM 0 H ASN A 34 8.528 4.658 2.039 1.00 0.00 H new ATOM 0 HA ASN A 34 7.561 6.251 4.293 1.00 0.00 H new ATOM 0 HB2 ASN A 34 8.998 3.652 4.552 1.00 0.00 H new ATOM 0 HB3 ASN A 34 9.512 4.972 5.584 1.00 0.00 H new ATOM 0 HD21 ASN A 34 6.422 2.769 6.693 1.00 0.00 H new ATOM 0 HD22 ASN A 34 7.684 2.319 5.541 1.00 0.00 H new ATOM 483 N GLY A 35 9.806 7.480 4.210 1.00 0.00 N ATOM 484 CA GLY A 35 10.924 8.352 3.852 1.00 0.00 C ATOM 485 C GLY A 35 10.494 9.234 2.699 1.00 0.00 C ATOM 486 O GLY A 35 10.728 10.438 2.671 1.00 0.00 O ATOM 0 H GLY A 35 9.256 7.796 5.009 1.00 0.00 H new ATOM 0 HA2 GLY A 35 11.218 8.962 4.706 1.00 0.00 H new ATOM 0 HA3 GLY A 35 11.793 7.758 3.571 1.00 0.00 H new ATOM 490 N ASP A 36 9.790 8.581 1.797 1.00 0.00 N ATOM 491 CA ASP A 36 9.180 9.161 0.622 1.00 0.00 C ATOM 492 C ASP A 36 7.905 8.343 0.357 1.00 0.00 C ATOM 493 O ASP A 36 7.757 7.687 -0.671 1.00 0.00 O ATOM 494 CB ASP A 36 10.163 9.119 -0.566 1.00 0.00 C ATOM 495 CG ASP A 36 9.504 9.315 -1.924 1.00 0.00 C ATOM 496 OD1 ASP A 36 8.818 10.335 -2.120 1.00 0.00 O ATOM 497 OD2 ASP A 36 9.675 8.425 -2.791 1.00 0.00 O ATOM 0 H ASP A 36 9.620 7.578 1.870 1.00 0.00 H new ATOM 0 HA ASP A 36 8.928 10.212 0.764 1.00 0.00 H new ATOM 0 HB2 ASP A 36 10.919 9.892 -0.426 1.00 0.00 H new ATOM 0 HB3 ASP A 36 10.682 8.161 -0.561 1.00 0.00 H new ATOM 502 N PRO A 37 6.987 8.286 1.357 1.00 0.00 N ATOM 503 CA PRO A 37 5.751 7.487 1.271 1.00 0.00 C ATOM 504 C PRO A 37 4.889 7.857 0.077 1.00 0.00 C ATOM 505 O PRO A 37 4.065 8.773 0.113 1.00 0.00 O ATOM 506 CB PRO A 37 5.077 7.773 2.619 1.00 0.00 C ATOM 507 CG PRO A 37 6.264 7.957 3.485 1.00 0.00 C ATOM 508 CD PRO A 37 7.086 8.916 2.689 1.00 0.00 C ATOM 0 HA PRO A 37 5.935 6.425 1.106 1.00 0.00 H new ATOM 0 HB2 PRO A 37 4.447 8.662 2.586 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.447 6.947 2.950 1.00 0.00 H new ATOM 0 HG2 PRO A 37 5.997 8.361 4.461 1.00 0.00 H new ATOM 0 HG3 PRO A 37 6.789 7.018 3.661 1.00 0.00 H new ATOM 0 HD2 PRO A 37 6.679 9.927 2.704 1.00 0.00 H new ATOM 0 HD3 PRO A 37 8.114 8.981 3.045 1.00 0.00 H new