USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 234 hydrogens (6 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 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 GLN : amide:sc= -0.0252 X(o=-0.025,f=0) USER MOD Single : A 15 TYR OH : rot -113:sc= -1.23 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -1.88! C(o=-1.9!,f=-3!) USER MOD Single : A 33 THR OG1 : rot 71:sc= 0.362 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot -43:sc= 0.542 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -10.833 6.457 3.384 1.00 0.00 N HETATM 2 CA PCA A 1 -9.761 6.813 4.317 1.00 0.00 C HETATM 3 CB PCA A 1 -9.366 5.419 4.856 1.00 0.00 C HETATM 4 CG PCA A 1 -10.176 4.375 4.246 1.00 0.00 C HETATM 5 CD PCA A 1 -11.111 5.131 3.298 1.00 0.00 C HETATM 6 OE PCA A 1 -11.965 4.602 2.586 1.00 0.00 O HETATM 7 C PCA A 1 -8.578 7.495 3.618 1.00 0.00 C HETATM 8 O PCA A 1 -7.964 8.406 4.180 1.00 0.00 O HETATM 0 H2 PCA A 1 -11.608 5.999 3.904 1.00 0.00 H new HETATM 0 HA PCA A 1 -10.063 7.531 5.080 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -8.312 5.232 4.652 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -9.491 5.395 5.939 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -9.559 3.656 3.707 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -10.736 3.816 4.996 1.00 0.00 H new ATOM 15 N GLY A 2 -8.272 7.044 2.393 1.00 0.00 N ATOM 16 CA GLY A 2 -7.170 7.611 1.629 1.00 0.00 C ATOM 17 C GLY A 2 -6.091 6.592 1.322 1.00 0.00 C ATOM 18 O GLY A 2 -5.973 6.132 0.182 1.00 0.00 O ATOM 0 H GLY A 2 -8.773 6.293 1.919 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -7.553 8.022 0.695 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -6.734 8.440 2.187 1.00 0.00 H new ATOM 22 N CYS A 3 -5.307 6.242 2.346 1.00 0.00 N ATOM 23 CA CYS A 3 -4.223 5.269 2.204 1.00 0.00 C ATOM 24 C CYS A 3 -4.649 3.894 2.722 1.00 0.00 C ATOM 25 O CYS A 3 -5.565 3.792 3.544 1.00 0.00 O ATOM 26 CB CYS A 3 -2.977 5.754 2.950 1.00 0.00 C ATOM 27 SG CYS A 3 -3.206 5.950 4.748 1.00 0.00 S ATOM 0 H CYS A 3 -5.405 6.622 3.288 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.987 5.174 1.144 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.165 5.048 2.774 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.665 6.710 2.529 1.00 0.00 H new ATOM 32 N ALA A 4 -3.976 2.842 2.234 1.00 0.00 N ATOM 33 CA ALA A 4 -4.282 1.469 2.637 1.00 0.00 C ATOM 34 C ALA A 4 -3.421 1.009 3.807 1.00 0.00 C ATOM 35 O ALA A 4 -2.266 1.428 3.948 1.00 0.00 O ATOM 36 CB ALA A 4 -4.095 0.517 1.467 1.00 0.00 C ATOM 0 H ALA A 4 -3.216 2.920 1.559 1.00 0.00 H new ATOM 0 HA ALA A 4 -5.323 1.457 2.959 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -4.327 -0.500 1.785 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -4.762 0.804 0.654 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -3.062 0.563 1.122 1.00 0.00 H new ATOM 42 N PHE A 5 -4.010 0.145 4.642 1.00 0.00 N ATOM 43 CA PHE A 5 -3.329 -0.426 5.811 1.00 0.00 C ATOM 44 C PHE A 5 -2.543 -1.686 5.412 1.00 0.00 C ATOM 45 O PHE A 5 -2.594 -2.113 4.256 1.00 0.00 O ATOM 46 CB PHE A 5 -4.352 -0.764 6.915 1.00 0.00 C ATOM 47 CG PHE A 5 -5.481 0.224 7.025 1.00 0.00 C ATOM 48 CD1 PHE A 5 -5.363 1.353 7.818 1.00 0.00 C ATOM 49 CD2 PHE A 5 -6.652 0.026 6.313 1.00 0.00 C ATOM 50 CE1 PHE A 5 -6.397 2.264 7.901 1.00 0.00 C ATOM 51 CE2 PHE A 5 -7.686 0.934 6.390 1.00 0.00 C ATOM 52 CZ PHE A 5 -7.559 2.053 7.184 1.00 0.00 C ATOM 0 H PHE A 5 -4.971 -0.178 4.527 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.628 0.314 6.198 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.766 -1.754 6.722 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.834 -0.817 7.873 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -4.454 1.522 8.376 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -6.756 -0.850 5.690 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -6.298 3.140 8.525 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -8.594 0.769 5.829 1.00 0.00 H new ATOM 0 HZ PHE A 5 -8.368 2.766 7.246 1.00 0.00 H new ATOM 62 N GLU A 6 -1.821 -2.273 6.378 1.00 0.00 N ATOM 63 CA GLU A 6 -1.014 -3.481 6.150 1.00 0.00 C ATOM 64 C GLU A 6 -1.893 -4.733 6.010 1.00 0.00 C ATOM 65 O GLU A 6 -2.838 -4.926 6.779 1.00 0.00 O ATOM 66 CB GLU A 6 -0.020 -3.666 7.308 1.00 0.00 C ATOM 67 CG GLU A 6 1.148 -4.599 6.998 1.00 0.00 C ATOM 68 CD GLU A 6 2.050 -4.820 8.197 1.00 0.00 C ATOM 69 OE1 GLU A 6 2.880 -3.934 8.487 1.00 0.00 O ATOM 70 OE2 GLU A 6 1.925 -5.879 8.846 1.00 0.00 O ATOM 0 H GLU A 6 -1.780 -1.925 7.336 1.00 0.00 H new ATOM 0 HA GLU A 6 -0.471 -3.351 5.214 1.00 0.00 H new ATOM 0 HB2 GLU A 6 0.376 -2.690 7.589 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -0.558 -4.053 8.173 1.00 0.00 H new ATOM 0 HG2 GLU A 6 0.761 -5.559 6.657 1.00 0.00 H new ATOM 0 HG3 GLU A 6 1.734 -4.182 6.179 1.00 0.00 H new ATOM 77 N GLY A 7 -1.559 -5.567 5.017 1.00 0.00 N ATOM 78 CA GLY A 7 -2.295 -6.805 4.783 1.00 0.00 C ATOM 79 C GLY A 7 -3.389 -6.694 3.728 1.00 0.00 C ATOM 80 O GLY A 7 -4.179 -7.629 3.566 1.00 0.00 O ATOM 0 H GLY A 7 -0.788 -5.404 4.369 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.592 -7.580 4.480 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.743 -7.130 5.722 1.00 0.00 H new ATOM 84 N GLU A 8 -3.441 -5.562 3.012 1.00 0.00 N ATOM 85 CA GLU A 8 -4.452 -5.351 1.968 1.00 0.00 C ATOM 86 C GLU A 8 -3.817 -4.816 0.670 1.00 0.00 C ATOM 87 O GLU A 8 -2.605 -4.569 0.618 1.00 0.00 O ATOM 88 CB GLU A 8 -5.586 -4.423 2.475 1.00 0.00 C ATOM 89 CG GLU A 8 -5.144 -3.028 2.913 1.00 0.00 C ATOM 90 CD GLU A 8 -6.305 -2.168 3.373 1.00 0.00 C ATOM 91 OE1 GLU A 8 -6.777 -2.368 4.512 1.00 0.00 O ATOM 92 OE2 GLU A 8 -6.741 -1.294 2.595 1.00 0.00 O ATOM 0 H GLU A 8 -2.797 -4.781 3.137 1.00 0.00 H new ATOM 0 HA GLU A 8 -4.897 -6.318 1.732 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -6.328 -4.319 1.684 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -6.082 -4.909 3.315 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.420 -3.118 3.722 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -4.637 -2.534 2.084 1.00 0.00 H new ATOM 99 N SER A 9 -4.654 -4.641 -0.367 1.00 0.00 N ATOM 100 CA SER A 9 -4.205 -4.150 -1.672 1.00 0.00 C ATOM 101 C SER A 9 -4.235 -2.624 -1.740 1.00 0.00 C ATOM 102 O SER A 9 -5.099 -1.983 -1.135 1.00 0.00 O ATOM 103 CB SER A 9 -5.077 -4.736 -2.784 1.00 0.00 C ATOM 104 OG SER A 9 -5.011 -6.151 -2.793 1.00 0.00 O ATOM 0 H SER A 9 -5.654 -4.836 -0.320 1.00 0.00 H new ATOM 0 HA SER A 9 -3.173 -4.473 -1.810 1.00 0.00 H new ATOM 0 HB2 SER A 9 -6.110 -4.418 -2.645 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.751 -4.348 -3.749 1.00 0.00 H new ATOM 0 HG SER A 9 -5.578 -6.500 -3.512 1.00 0.00 H new ATOM 110 N CYS A 10 -3.278 -2.062 -2.487 1.00 0.00 N ATOM 111 CA CYS A 10 -3.153 -0.613 -2.660 1.00 0.00 C ATOM 112 C CYS A 10 -2.823 -0.268 -4.112 1.00 0.00 C ATOM 113 O CYS A 10 -1.888 -0.831 -4.692 1.00 0.00 O ATOM 114 CB CYS A 10 -2.064 -0.065 -1.727 1.00 0.00 C ATOM 115 SG CYS A 10 -0.520 -1.036 -1.751 1.00 0.00 S ATOM 0 H CYS A 10 -2.570 -2.599 -2.987 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.107 -0.151 -2.405 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.840 0.964 -2.009 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.450 -0.039 -0.708 1.00 0.00 H new ATOM 120 N ASN A 11 -3.606 0.650 -4.692 1.00 0.00 N ATOM 121 CA ASN A 11 -3.407 1.087 -6.076 1.00 0.00 C ATOM 122 C ASN A 11 -2.673 2.424 -6.125 1.00 0.00 C ATOM 123 O ASN A 11 -3.174 3.439 -5.631 1.00 0.00 O ATOM 124 CB ASN A 11 -4.749 1.191 -6.807 1.00 0.00 C ATOM 125 CG ASN A 11 -5.088 -0.071 -7.573 1.00 0.00 C ATOM 126 OD1 ASN A 11 -5.762 -0.963 -7.059 1.00 0.00 O ATOM 127 ND2 ASN A 11 -4.614 -0.152 -8.812 1.00 0.00 N ATOM 0 H ASN A 11 -4.387 1.106 -4.220 1.00 0.00 H new ATOM 0 HA ASN A 11 -2.793 0.340 -6.579 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.538 1.397 -6.084 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -4.720 2.035 -7.497 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -4.805 -0.979 -9.378 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -4.059 0.613 -9.197 1.00 0.00 H new ATOM 134 N VAL A 12 -1.495 2.419 -6.767 1.00 0.00 N ATOM 135 CA VAL A 12 -0.642 3.623 -6.884 1.00 0.00 C ATOM 136 C VAL A 12 -1.217 4.680 -7.856 1.00 0.00 C ATOM 137 O VAL A 12 -0.545 5.670 -8.171 1.00 0.00 O ATOM 138 CB VAL A 12 0.820 3.258 -7.307 1.00 0.00 C ATOM 139 CG1 VAL A 12 1.507 2.431 -6.228 1.00 0.00 C ATOM 140 CG2 VAL A 12 0.869 2.519 -8.648 1.00 0.00 C ATOM 0 H VAL A 12 -1.105 1.591 -7.218 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.625 4.065 -5.888 1.00 0.00 H new ATOM 0 HB VAL A 12 1.356 4.199 -7.430 1.00 0.00 H new ATOM 0 HG11 VAL A 12 2.522 2.190 -6.545 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.543 3.002 -5.300 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.949 1.509 -6.066 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.904 2.288 -8.898 1.00 0.00 H new ATOM 0 HG22 VAL A 12 0.298 1.594 -8.575 1.00 0.00 H new ATOM 0 HG23 VAL A 12 0.440 3.149 -9.427 1.00 0.00 H new ATOM 150 N GLN A 13 -2.458 4.469 -8.307 1.00 0.00 N ATOM 151 CA GLN A 13 -3.111 5.383 -9.240 1.00 0.00 C ATOM 152 C GLN A 13 -4.133 6.283 -8.531 1.00 0.00 C ATOM 153 O GLN A 13 -4.361 7.418 -8.962 1.00 0.00 O ATOM 154 CB GLN A 13 -3.794 4.577 -10.358 1.00 0.00 C ATOM 155 CG GLN A 13 -3.939 5.325 -11.683 1.00 0.00 C ATOM 156 CD GLN A 13 -2.654 5.354 -12.492 1.00 0.00 C ATOM 157 OE1 GLN A 13 -2.399 4.467 -13.306 1.00 0.00 O ATOM 158 NE2 GLN A 13 -1.837 6.377 -12.269 1.00 0.00 N ATOM 0 H GLN A 13 -3.030 3.668 -8.037 1.00 0.00 H new ATOM 0 HA GLN A 13 -2.348 6.032 -9.670 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -3.223 3.665 -10.531 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -4.784 4.274 -10.017 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -4.724 4.855 -12.275 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -4.259 6.348 -11.483 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -2.088 7.090 -11.585 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -0.958 6.449 -12.782 1.00 0.00 H new ATOM 167 N PHE A 14 -4.743 5.774 -7.446 1.00 0.00 N ATOM 168 CA PHE A 14 -5.764 6.529 -6.693 1.00 0.00 C ATOM 169 C PHE A 14 -5.778 6.183 -5.198 1.00 0.00 C ATOM 170 O PHE A 14 -6.174 7.019 -4.380 1.00 0.00 O ATOM 171 CB PHE A 14 -7.171 6.286 -7.284 1.00 0.00 C ATOM 172 CG PHE A 14 -7.381 4.886 -7.800 1.00 0.00 C ATOM 173 CD1 PHE A 14 -7.819 3.878 -6.959 1.00 0.00 C ATOM 174 CD2 PHE A 14 -7.111 4.581 -9.123 1.00 0.00 C ATOM 175 CE1 PHE A 14 -7.986 2.591 -7.428 1.00 0.00 C ATOM 176 CE2 PHE A 14 -7.270 3.295 -9.598 1.00 0.00 C ATOM 177 CZ PHE A 14 -7.709 2.299 -8.749 1.00 0.00 C ATOM 0 H PHE A 14 -4.548 4.846 -7.071 1.00 0.00 H new ATOM 0 HA PHE A 14 -5.496 7.581 -6.789 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -7.918 6.497 -6.518 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -7.340 6.992 -8.097 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -8.032 4.101 -5.924 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -6.772 5.359 -9.791 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -8.333 1.814 -6.763 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -7.052 3.069 -10.631 1.00 0.00 H new ATOM 0 HZ PHE A 14 -7.836 1.292 -9.118 1.00 0.00 H new ATOM 187 N TYR A 15 -5.350 4.963 -4.842 1.00 0.00 N ATOM 188 CA TYR A 15 -5.352 4.529 -3.440 1.00 0.00 C ATOM 189 C TYR A 15 -3.948 4.068 -2.986 1.00 0.00 C ATOM 190 O TYR A 15 -3.624 2.878 -3.081 1.00 0.00 O ATOM 191 CB TYR A 15 -6.392 3.410 -3.246 1.00 0.00 C ATOM 192 CG TYR A 15 -6.911 3.272 -1.827 1.00 0.00 C ATOM 193 CD1 TYR A 15 -7.896 4.125 -1.339 1.00 0.00 C ATOM 194 CD2 TYR A 15 -6.421 2.285 -0.982 1.00 0.00 C ATOM 195 CE1 TYR A 15 -8.374 3.998 -0.049 1.00 0.00 C ATOM 196 CE2 TYR A 15 -6.896 2.152 0.309 1.00 0.00 C ATOM 197 CZ TYR A 15 -7.871 3.010 0.771 1.00 0.00 C ATOM 198 OH TYR A 15 -8.346 2.879 2.055 1.00 0.00 O ATOM 0 H TYR A 15 -5.001 4.266 -5.500 1.00 0.00 H new ATOM 0 HA TYR A 15 -5.625 5.379 -2.815 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -7.235 3.596 -3.911 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -5.948 2.462 -3.551 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -8.293 4.899 -1.979 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -5.657 1.611 -1.339 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -9.138 4.669 0.315 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -6.505 1.379 0.954 1.00 0.00 H new ATOM 0 HH TYR A 15 -7.634 3.099 2.691 1.00 0.00 H new ATOM 208 N PRO A 16 -3.077 5.007 -2.501 1.00 0.00 N ATOM 209 CA PRO A 16 -1.720 4.657 -2.037 1.00 0.00 C ATOM 210 C PRO A 16 -1.717 4.003 -0.643 1.00 0.00 C ATOM 211 O PRO A 16 -2.773 3.867 -0.019 1.00 0.00 O ATOM 212 CB PRO A 16 -0.999 6.012 -2.019 1.00 0.00 C ATOM 213 CG PRO A 16 -2.065 7.035 -1.803 1.00 0.00 C ATOM 214 CD PRO A 16 -3.334 6.470 -2.391 1.00 0.00 C ATOM 0 HA PRO A 16 -1.243 3.916 -2.679 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -0.255 6.049 -1.224 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -0.472 6.188 -2.957 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -2.191 7.245 -0.741 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -1.801 7.977 -2.285 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -4.193 6.675 -1.752 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -3.550 6.909 -3.365 1.00 0.00 H new ATOM 222 N CYS A 17 -0.527 3.599 -0.173 1.00 0.00 N ATOM 223 CA CYS A 17 -0.378 2.962 1.141 1.00 0.00 C ATOM 224 C CYS A 17 -0.131 4.009 2.233 1.00 0.00 C ATOM 225 O CYS A 17 0.285 5.133 1.935 1.00 0.00 O ATOM 226 CB CYS A 17 0.772 1.951 1.106 1.00 0.00 C ATOM 227 SG CYS A 17 0.723 0.724 2.451 1.00 0.00 S ATOM 0 H CYS A 17 0.348 3.703 -0.687 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.305 2.439 1.376 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.753 1.428 0.150 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.718 2.491 1.155 1.00 0.00 H new ATOM 232 N CYS A 18 -0.390 3.629 3.496 1.00 0.00 N ATOM 233 CA CYS A 18 -0.208 4.534 4.641 1.00 0.00 C ATOM 234 C CYS A 18 1.272 4.629 5.075 1.00 0.00 C ATOM 235 O CYS A 18 1.818 3.666 5.627 1.00 0.00 O ATOM 236 CB CYS A 18 -1.075 4.076 5.821 1.00 0.00 C ATOM 237 SG CYS A 18 -2.865 4.088 5.480 1.00 0.00 S ATOM 0 H CYS A 18 -0.726 2.700 3.749 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.522 5.529 4.324 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.777 3.067 6.106 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.875 4.721 6.677 1.00 0.00 H new ATOM 242 N PRO A 19 1.952 5.790 4.812 1.00 0.00 N ATOM 243 CA PRO A 19 3.361 5.987 5.196 1.00 0.00 C ATOM 244 C PRO A 19 3.529 6.445 6.658 1.00 0.00 C ATOM 245 O PRO A 19 2.536 6.648 7.365 1.00 0.00 O ATOM 246 CB PRO A 19 3.826 7.071 4.215 1.00 0.00 C ATOM 247 CG PRO A 19 2.611 7.888 3.910 1.00 0.00 C ATOM 248 CD PRO A 19 1.414 6.983 4.096 1.00 0.00 C ATOM 0 HA PRO A 19 3.938 5.064 5.144 1.00 0.00 H new ATOM 0 HB2 PRO A 19 4.611 7.686 4.654 1.00 0.00 H new ATOM 0 HB3 PRO A 19 4.238 6.628 3.308 1.00 0.00 H new ATOM 0 HG2 PRO A 19 2.549 8.751 4.573 1.00 0.00 H new ATOM 0 HG3 PRO A 19 2.650 8.272 2.891 1.00 0.00 H new ATOM 0 HD2 PRO A 19 0.632 7.474 4.675 1.00 0.00 H new ATOM 0 HD3 PRO A 19 0.974 6.705 3.138 1.00 0.00 H new ATOM 256 N GLY A 20 4.787 6.602 7.091 1.00 0.00 N ATOM 257 CA GLY A 20 5.073 7.035 8.453 1.00 0.00 C ATOM 258 C GLY A 20 5.489 5.893 9.362 1.00 0.00 C ATOM 259 O GLY A 20 6.392 6.053 10.188 1.00 0.00 O ATOM 0 H GLY A 20 5.614 6.435 6.517 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.866 7.783 8.432 1.00 0.00 H new ATOM 0 HA3 GLY A 20 4.189 7.519 8.868 1.00 0.00 H new ATOM 263 N LEU A 21 4.827 4.740 9.205 1.00 0.00 N ATOM 264 CA LEU A 21 5.116 3.549 10.013 1.00 0.00 C ATOM 265 C LEU A 21 6.192 2.676 9.359 1.00 0.00 C ATOM 266 O LEU A 21 7.025 2.087 10.055 1.00 0.00 O ATOM 267 CB LEU A 21 3.838 2.724 10.227 1.00 0.00 C ATOM 268 CG LEU A 21 2.746 3.397 11.070 1.00 0.00 C ATOM 269 CD1 LEU A 21 1.824 4.237 10.195 1.00 0.00 C ATOM 270 CD2 LEU A 21 1.949 2.353 11.836 1.00 0.00 C ATOM 0 H LEU A 21 4.082 4.607 8.521 1.00 0.00 H new ATOM 0 HA LEU A 21 5.492 3.889 10.978 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.419 2.478 9.251 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.111 1.782 10.703 1.00 0.00 H new ATOM 0 HG LEU A 21 3.229 4.061 11.787 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.059 4.703 10.816 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.405 5.010 9.692 1.00 0.00 H new ATOM 0 HD13 LEU A 21 1.348 3.599 9.450 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.179 2.846 12.429 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.480 1.665 11.133 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.616 1.799 12.496 1.00 0.00 H new ATOM 282 N GLY A 22 6.160 2.602 8.023 1.00 0.00 N ATOM 283 CA GLY A 22 7.125 1.805 7.280 1.00 0.00 C ATOM 284 C GLY A 22 6.460 0.742 6.429 1.00 0.00 C ATOM 285 O GLY A 22 6.827 -0.436 6.501 1.00 0.00 O ATOM 0 H GLY A 22 5.475 3.086 7.442 1.00 0.00 H new ATOM 0 HA2 GLY A 22 7.718 2.459 6.642 1.00 0.00 H new ATOM 0 HA3 GLY A 22 7.814 1.330 7.978 1.00 0.00 H new ATOM 289 N LEU A 23 5.482 1.165 5.621 1.00 0.00 N ATOM 290 CA LEU A 23 4.742 0.255 4.745 1.00 0.00 C ATOM 291 C LEU A 23 5.035 0.551 3.278 1.00 0.00 C ATOM 292 O LEU A 23 5.305 1.698 2.910 1.00 0.00 O ATOM 293 CB LEU A 23 3.231 0.365 5.006 1.00 0.00 C ATOM 294 CG LEU A 23 2.765 0.017 6.429 1.00 0.00 C ATOM 295 CD1 LEU A 23 1.410 0.647 6.710 1.00 0.00 C ATOM 296 CD2 LEU A 23 2.690 -1.492 6.627 1.00 0.00 C ATOM 0 H LEU A 23 5.184 2.138 5.557 1.00 0.00 H new ATOM 0 HA LEU A 23 5.069 -0.761 4.967 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.917 1.384 4.782 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.713 -0.290 4.305 1.00 0.00 H new ATOM 0 HG LEU A 23 3.497 0.418 7.130 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.093 0.392 7.721 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.486 1.730 6.616 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.679 0.271 5.995 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.358 -1.710 7.642 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.983 -1.918 5.915 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.675 -1.930 6.466 1.00 0.00 H new ATOM 308 N THR A 24 4.977 -0.497 2.451 1.00 0.00 N ATOM 309 CA THR A 24 5.234 -0.374 1.013 1.00 0.00 C ATOM 310 C THR A 24 4.246 -1.220 0.197 1.00 0.00 C ATOM 311 O THR A 24 3.729 -2.230 0.687 1.00 0.00 O ATOM 312 CB THR A 24 6.707 -0.755 0.656 1.00 0.00 C ATOM 313 OG1 THR A 24 6.937 -0.587 -0.750 1.00 0.00 O ATOM 314 CG2 THR A 24 7.061 -2.191 1.059 1.00 0.00 C ATOM 0 H THR A 24 4.753 -1.445 2.755 1.00 0.00 H new ATOM 0 HA THR A 24 5.086 0.673 0.749 1.00 0.00 H new ATOM 0 HB THR A 24 7.350 -0.084 1.226 1.00 0.00 H new ATOM 0 HG1 THR A 24 7.863 -0.827 -0.961 1.00 0.00 H new ATOM 0 HG21 THR A 24 8.096 -2.401 0.787 1.00 0.00 H new ATOM 0 HG22 THR A 24 6.938 -2.308 2.136 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.402 -2.887 0.541 1.00 0.00 H new ATOM 322 N CYS A 25 3.999 -0.788 -1.046 1.00 0.00 N ATOM 323 CA CYS A 25 3.093 -1.485 -1.956 1.00 0.00 C ATOM 324 C CYS A 25 3.877 -2.402 -2.896 1.00 0.00 C ATOM 325 O CYS A 25 4.777 -1.946 -3.610 1.00 0.00 O ATOM 326 CB CYS A 25 2.280 -0.471 -2.766 1.00 0.00 C ATOM 327 SG CYS A 25 0.955 0.356 -1.825 1.00 0.00 S ATOM 0 H CYS A 25 4.421 0.051 -1.444 1.00 0.00 H new ATOM 0 HA CYS A 25 2.411 -2.097 -1.366 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.957 0.287 -3.160 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.838 -0.980 -3.623 1.00 0.00 H new ATOM 332 N ILE A 26 3.533 -3.694 -2.881 1.00 0.00 N ATOM 333 CA ILE A 26 4.203 -4.689 -3.726 1.00 0.00 C ATOM 334 C ILE A 26 3.165 -5.479 -4.554 1.00 0.00 C ATOM 335 O ILE A 26 2.266 -6.094 -3.974 1.00 0.00 O ATOM 336 CB ILE A 26 5.081 -5.664 -2.876 1.00 0.00 C ATOM 337 CG1 ILE A 26 6.104 -4.875 -2.038 1.00 0.00 C ATOM 338 CG2 ILE A 26 5.811 -6.679 -3.765 1.00 0.00 C ATOM 339 CD1 ILE A 26 6.431 -5.507 -0.698 1.00 0.00 C ATOM 0 H ILE A 26 2.793 -4.076 -2.292 1.00 0.00 H new ATOM 0 HA ILE A 26 4.865 -4.155 -4.408 1.00 0.00 H new ATOM 0 HB ILE A 26 4.414 -6.211 -2.209 1.00 0.00 H new ATOM 0 HG12 ILE A 26 7.025 -4.772 -2.612 1.00 0.00 H new ATOM 0 HG13 ILE A 26 5.719 -3.869 -1.868 1.00 0.00 H new ATOM 0 HG21 ILE A 26 6.412 -7.342 -3.143 1.00 0.00 H new ATOM 0 HG22 ILE A 26 5.081 -7.267 -4.321 1.00 0.00 H new ATOM 0 HG23 ILE A 26 6.459 -6.150 -4.464 1.00 0.00 H new ATOM 0 HD11 ILE A 26 7.158 -4.889 -0.172 1.00 0.00 H new ATOM 0 HD12 ILE A 26 5.522 -5.585 -0.101 1.00 0.00 H new ATOM 0 HD13 ILE A 26 6.848 -6.502 -0.857 1.00 0.00 H new ATOM 351 N PRO A 27 3.277 -5.482 -5.924 1.00 0.00 N ATOM 352 CA PRO A 27 4.332 -4.777 -6.684 1.00 0.00 C ATOM 353 C PRO A 27 4.094 -3.265 -6.760 1.00 0.00 C ATOM 354 O PRO A 27 5.035 -2.476 -6.631 1.00 0.00 O ATOM 355 CB PRO A 27 4.259 -5.395 -8.092 1.00 0.00 C ATOM 356 CG PRO A 27 3.216 -6.467 -8.037 1.00 0.00 C ATOM 357 CD PRO A 27 2.357 -6.180 -6.840 1.00 0.00 C ATOM 0 HA PRO A 27 5.305 -4.892 -6.206 1.00 0.00 H new ATOM 0 HB2 PRO A 27 3.999 -4.639 -8.833 1.00 0.00 H new ATOM 0 HB3 PRO A 27 5.224 -5.809 -8.384 1.00 0.00 H new ATOM 0 HG2 PRO A 27 2.619 -6.471 -8.949 1.00 0.00 H new ATOM 0 HG3 PRO A 27 3.678 -7.451 -7.954 1.00 0.00 H new ATOM 0 HD2 PRO A 27 1.499 -5.559 -7.099 1.00 0.00 H new ATOM 0 HD3 PRO A 27 1.965 -7.096 -6.397 1.00 0.00 H new ATOM 365 N GLY A 28 2.825 -2.878 -6.969 1.00 0.00 N ATOM 366 CA GLY A 28 2.462 -1.470 -7.061 1.00 0.00 C ATOM 367 C GLY A 28 2.530 -0.933 -8.481 1.00 0.00 C ATOM 368 O GLY A 28 2.861 0.238 -8.684 1.00 0.00 O ATOM 0 H GLY A 28 2.042 -3.523 -7.076 1.00 0.00 H new ATOM 0 HA2 GLY A 28 1.452 -1.335 -6.675 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.127 -0.886 -6.425 1.00 0.00 H new ATOM 372 N ASN A 29 2.230 -1.797 -9.464 1.00 0.00 N ATOM 373 CA ASN A 29 2.251 -1.409 -10.880 1.00 0.00 C ATOM 374 C ASN A 29 1.132 -2.120 -11.675 1.00 0.00 C ATOM 375 O ASN A 29 1.391 -3.126 -12.348 1.00 0.00 O ATOM 376 CB ASN A 29 3.640 -1.667 -11.515 1.00 0.00 C ATOM 377 CG ASN A 29 4.220 -3.040 -11.198 1.00 0.00 C ATOM 378 OD1 ASN A 29 4.885 -3.224 -10.178 1.00 0.00 O ATOM 379 ND2 ASN A 29 3.976 -4.006 -12.076 1.00 0.00 N ATOM 0 H ASN A 29 1.970 -2.770 -9.302 1.00 0.00 H new ATOM 0 HA ASN A 29 2.060 -0.337 -10.928 1.00 0.00 H new ATOM 0 HB2 ASN A 29 3.560 -1.559 -12.597 1.00 0.00 H new ATOM 0 HB3 ASN A 29 4.334 -0.902 -11.169 1.00 0.00 H new ATOM 0 HD21 ASN A 29 4.345 -4.944 -11.918 1.00 0.00 H new ATOM 0 HD22 ASN A 29 3.420 -3.810 -12.908 1.00 0.00 H new ATOM 386 N PRO A 30 -0.145 -1.631 -11.597 1.00 0.00 N ATOM 387 CA PRO A 30 -0.549 -0.458 -10.794 1.00 0.00 C ATOM 388 C PRO A 30 -0.966 -0.811 -9.353 1.00 0.00 C ATOM 389 O PRO A 30 -0.865 0.024 -8.448 1.00 0.00 O ATOM 390 CB PRO A 30 -1.744 0.086 -11.582 1.00 0.00 C ATOM 391 CG PRO A 30 -2.338 -1.085 -12.314 1.00 0.00 C ATOM 392 CD PRO A 30 -1.300 -2.189 -12.338 1.00 0.00 C ATOM 0 HA PRO A 30 0.272 0.247 -10.664 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -2.477 0.538 -10.914 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -1.428 0.861 -12.280 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -3.247 -1.425 -11.817 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -2.617 -0.800 -13.329 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -1.675 -3.096 -11.864 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -1.026 -2.453 -13.359 1.00 0.00 H new ATOM 400 N ASP A 31 -1.438 -2.050 -9.166 1.00 0.00 N ATOM 401 CA ASP A 31 -1.888 -2.536 -7.857 1.00 0.00 C ATOM 402 C ASP A 31 -0.755 -3.209 -7.076 1.00 0.00 C ATOM 403 O ASP A 31 0.200 -3.726 -7.667 1.00 0.00 O ATOM 404 CB ASP A 31 -3.084 -3.500 -8.013 1.00 0.00 C ATOM 405 CG ASP A 31 -2.837 -4.636 -9.000 1.00 0.00 C ATOM 406 OD1 ASP A 31 -3.131 -4.455 -10.200 1.00 0.00 O ATOM 407 OD2 ASP A 31 -2.350 -5.702 -8.567 1.00 0.00 O ATOM 0 H ASP A 31 -1.518 -2.740 -9.913 1.00 0.00 H new ATOM 0 HA ASP A 31 -2.210 -1.667 -7.283 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -3.325 -3.924 -7.039 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -3.956 -2.932 -8.338 1.00 0.00 H new ATOM 412 N GLY A 32 -0.877 -3.182 -5.744 1.00 0.00 N ATOM 413 CA GLY A 32 0.119 -3.791 -4.876 1.00 0.00 C ATOM 414 C GLY A 32 -0.442 -4.170 -3.520 1.00 0.00 C ATOM 415 O GLY A 32 -1.653 -4.093 -3.298 1.00 0.00 O ATOM 0 H GLY A 32 -1.656 -2.745 -5.251 1.00 0.00 H new ATOM 0 HA2 GLY A 32 0.522 -4.681 -5.360 1.00 0.00 H new ATOM 0 HA3 GLY A 32 0.950 -3.098 -4.741 1.00 0.00 H new ATOM 419 N THR A 33 0.448 -4.591 -2.620 1.00 0.00 N ATOM 420 CA THR A 33 0.067 -4.984 -1.264 1.00 0.00 C ATOM 421 C THR A 33 0.901 -4.212 -0.245 1.00 0.00 C ATOM 422 O THR A 33 2.080 -3.935 -0.487 1.00 0.00 O ATOM 423 CB THR A 33 0.248 -6.506 -1.035 1.00 0.00 C ATOM 424 OG1 THR A 33 0.051 -7.222 -2.262 1.00 0.00 O ATOM 425 CG2 THR A 33 -0.734 -7.030 0.009 1.00 0.00 C ATOM 0 H THR A 33 1.447 -4.669 -2.809 1.00 0.00 H new ATOM 0 HA THR A 33 -0.989 -4.747 -1.136 1.00 0.00 H new ATOM 0 HB THR A 33 1.264 -6.664 -0.674 1.00 0.00 H new ATOM 0 HG1 THR A 33 0.803 -7.048 -2.866 1.00 0.00 H new ATOM 0 HG21 THR A 33 -0.582 -8.100 0.147 1.00 0.00 H new ATOM 0 HG22 THR A 33 -0.568 -6.515 0.955 1.00 0.00 H new ATOM 0 HG23 THR A 33 -1.755 -6.849 -0.328 1.00 0.00 H new ATOM 433 N CYS A 34 0.283 -3.873 0.891 1.00 0.00 N ATOM 434 CA CYS A 34 0.964 -3.123 1.949 1.00 0.00 C ATOM 435 C CYS A 34 1.661 -4.051 2.946 1.00 0.00 C ATOM 436 O CYS A 34 1.009 -4.827 3.659 1.00 0.00 O ATOM 437 CB CYS A 34 -0.021 -2.208 2.678 1.00 0.00 C ATOM 438 SG CYS A 34 -0.503 -0.727 1.733 1.00 0.00 S ATOM 0 H CYS A 34 -0.688 -4.106 1.101 1.00 0.00 H new ATOM 0 HA CYS A 34 1.731 -2.512 1.472 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.918 -2.778 2.921 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.423 -1.894 3.623 1.00 0.00 H new ATOM 443 N TYR A 35 2.994 -3.961 2.969 1.00 0.00 N ATOM 444 CA TYR A 35 3.827 -4.760 3.869 1.00 0.00 C ATOM 445 C TYR A 35 4.789 -3.862 4.647 1.00 0.00 C ATOM 446 O TYR A 35 5.092 -2.745 4.215 1.00 0.00 O ATOM 447 CB TYR A 35 4.616 -5.818 3.082 1.00 0.00 C ATOM 448 CG TYR A 35 3.816 -7.057 2.720 1.00 0.00 C ATOM 449 CD1 TYR A 35 3.498 -8.011 3.683 1.00 0.00 C ATOM 450 CD2 TYR A 35 3.388 -7.278 1.415 1.00 0.00 C ATOM 451 CE1 TYR A 35 2.777 -9.143 3.356 1.00 0.00 C ATOM 452 CE2 TYR A 35 2.667 -8.410 1.083 1.00 0.00 C ATOM 453 CZ TYR A 35 2.364 -9.338 2.056 1.00 0.00 C ATOM 454 OH TYR A 35 1.647 -10.465 1.727 1.00 0.00 O ATOM 0 H TYR A 35 3.524 -3.333 2.365 1.00 0.00 H new ATOM 0 HA TYR A 35 3.171 -5.269 4.576 1.00 0.00 H new ATOM 0 HB2 TYR A 35 4.994 -5.364 2.166 1.00 0.00 H new ATOM 0 HB3 TYR A 35 5.483 -6.119 3.670 1.00 0.00 H new ATOM 0 HD1 TYR A 35 3.821 -7.863 4.703 1.00 0.00 H new ATOM 0 HD2 TYR A 35 3.623 -6.554 0.649 1.00 0.00 H new ATOM 0 HE1 TYR A 35 2.538 -9.872 4.116 1.00 0.00 H new ATOM 0 HE2 TYR A 35 2.342 -8.567 0.065 1.00 0.00 H new ATOM 0 HH TYR A 35 1.433 -10.449 0.771 1.00 0.00 H new ATOM 464 N TYR A 36 5.267 -4.361 5.795 1.00 0.00 N ATOM 465 CA TYR A 36 6.195 -3.612 6.647 1.00 0.00 C ATOM 466 C TYR A 36 7.648 -3.931 6.288 1.00 0.00 C ATOM 467 O TYR A 36 8.009 -5.097 6.103 1.00 0.00 O ATOM 468 CB TYR A 36 5.929 -3.937 8.124 1.00 0.00 C ATOM 469 CG TYR A 36 6.465 -2.902 9.095 1.00 0.00 C ATOM 470 CD1 TYR A 36 5.716 -1.781 9.433 1.00 0.00 C ATOM 471 CD2 TYR A 36 7.720 -3.050 9.672 1.00 0.00 C ATOM 472 CE1 TYR A 36 6.203 -0.838 10.318 1.00 0.00 C ATOM 473 CE2 TYR A 36 8.214 -2.111 10.558 1.00 0.00 C ATOM 474 CZ TYR A 36 7.452 -1.008 10.878 1.00 0.00 C ATOM 475 OH TYR A 36 7.940 -0.071 11.759 1.00 0.00 O ATOM 0 H TYR A 36 5.024 -5.284 6.154 1.00 0.00 H new ATOM 0 HA TYR A 36 6.031 -2.547 6.480 1.00 0.00 H new ATOM 0 HB2 TYR A 36 4.854 -4.037 8.274 1.00 0.00 H new ATOM 0 HB3 TYR A 36 6.375 -4.904 8.358 1.00 0.00 H new ATOM 0 HD1 TYR A 36 4.737 -1.645 8.997 1.00 0.00 H new ATOM 0 HD2 TYR A 36 8.320 -3.913 9.424 1.00 0.00 H new ATOM 0 HE1 TYR A 36 5.609 0.028 10.570 1.00 0.00 H new ATOM 0 HE2 TYR A 36 9.192 -2.241 10.997 1.00 0.00 H new ATOM 0 HH TYR A 36 7.745 0.828 11.422 1.00 0.00 H new ATOM 485 N LEU A 37 8.467 -2.877 6.193 1.00 0.00 N ATOM 486 CA LEU A 37 9.886 -3.015 5.862 1.00 0.00 C ATOM 487 C LEU A 37 10.748 -2.979 7.124 1.00 0.00 C ATOM 488 O LEU A 37 11.449 -3.979 7.386 1.00 0.00 O ATOM 489 CB LEU A 37 10.321 -1.908 4.889 1.00 0.00 C ATOM 490 CG LEU A 37 9.819 -2.055 3.447 1.00 0.00 C ATOM 491 CD1 LEU A 37 9.725 -0.691 2.782 1.00 0.00 C ATOM 492 CD2 LEU A 37 10.735 -2.970 2.642 1.00 0.00 C ATOM 493 OXT LEU A 37 10.707 -1.958 7.846 1.00 0.00 O ATOM 0 H LEU A 37 8.166 -1.914 6.342 1.00 0.00 H new ATOM 0 HA LEU A 37 10.027 -3.982 5.379 1.00 0.00 H new ATOM 0 HB2 LEU A 37 9.975 -0.951 5.279 1.00 0.00 H new ATOM 0 HB3 LEU A 37 11.410 -1.871 4.873 1.00 0.00 H new ATOM 0 HG LEU A 37 8.827 -2.505 3.476 1.00 0.00 H new ATOM 0 HD11 LEU A 37 9.368 -0.809 1.759 1.00 0.00 H new ATOM 0 HD12 LEU A 37 9.031 -0.062 3.339 1.00 0.00 H new ATOM 0 HD13 LEU A 37 10.709 -0.223 2.771 1.00 0.00 H new ATOM 0 HD21 LEU A 37 10.357 -3.058 1.623 1.00 0.00 H new ATOM 0 HD22 LEU A 37 11.741 -2.551 2.621 1.00 0.00 H new ATOM 0 HD23 LEU A 37 10.762 -3.956 3.105 1.00 0.00 H new TER 505 LEU A 37