USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=7 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= -1.08 K(o=-1.1,f=-2.5) USER MOD Single : A 13 GLN : amide:sc= -0.0245 X(o=-0.025,f=0) USER MOD Single : A 15 TYR OH : rot -110:sc= 0.00318 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 ASN :FLIP amide:sc= -1.02 F(o=-2!,f=-1) USER MOD Single : A 33 THR OG1 : rot 72:sc= 0.374 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot -47:sc= 0.624 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -11.260 7.274 4.250 1.00 0.00 N HETATM 2 CA PCA A 1 -9.930 6.676 4.122 1.00 0.00 C HETATM 3 CB PCA A 1 -10.279 5.171 4.170 1.00 0.00 C HETATM 4 CG PCA A 1 -11.713 4.972 4.313 1.00 0.00 C HETATM 5 CD PCA A 1 -12.286 6.391 4.360 1.00 0.00 C HETATM 6 OE PCA A 1 -13.481 6.661 4.477 1.00 0.00 O HETATM 7 C PCA A 1 -9.258 7.046 2.802 1.00 0.00 C HETATM 8 O PCA A 1 -9.927 7.179 1.773 1.00 0.00 O HETATM 0 H2 PCA A 1 -11.679 6.997 5.160 1.00 0.00 H new HETATM 0 HA PCA A 1 -9.222 7.005 4.883 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -9.930 4.684 3.260 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -9.758 4.700 5.003 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -12.122 4.405 3.477 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -11.950 4.417 5.221 1.00 0.00 H new ATOM 15 N GLY A 2 -7.932 7.207 2.850 1.00 0.00 N ATOM 16 CA GLY A 2 -7.165 7.561 1.663 1.00 0.00 C ATOM 17 C GLY A 2 -6.085 6.545 1.343 1.00 0.00 C ATOM 18 O GLY A 2 -5.989 6.074 0.205 1.00 0.00 O ATOM 0 H GLY A 2 -7.374 7.097 3.697 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -7.840 7.649 0.812 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -6.707 8.539 1.809 1.00 0.00 H new ATOM 22 N CYS A 3 -5.273 6.211 2.352 1.00 0.00 N ATOM 23 CA CYS A 3 -4.185 5.245 2.194 1.00 0.00 C ATOM 24 C CYS A 3 -4.600 3.863 2.700 1.00 0.00 C ATOM 25 O CYS A 3 -5.517 3.746 3.520 1.00 0.00 O ATOM 26 CB CYS A 3 -2.938 5.730 2.940 1.00 0.00 C ATOM 27 SG CYS A 3 -3.166 5.922 4.738 1.00 0.00 S ATOM 0 H CYS A 3 -5.351 6.599 3.292 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.955 5.161 1.132 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.126 5.025 2.762 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.628 6.687 2.521 1.00 0.00 H new ATOM 32 N ALA A 4 -3.916 2.820 2.206 1.00 0.00 N ATOM 33 CA ALA A 4 -4.211 1.441 2.595 1.00 0.00 C ATOM 34 C ALA A 4 -3.370 0.988 3.783 1.00 0.00 C ATOM 35 O ALA A 4 -2.220 1.414 3.946 1.00 0.00 O ATOM 36 CB ALA A 4 -3.982 0.498 1.426 1.00 0.00 C ATOM 0 H ALA A 4 -3.153 2.910 1.535 1.00 0.00 H new ATOM 0 HA ALA A 4 -5.259 1.412 2.892 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -4.206 -0.523 1.733 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -4.633 0.779 0.599 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -2.942 0.561 1.106 1.00 0.00 H new ATOM 42 N PHE A 5 -3.971 0.121 4.606 1.00 0.00 N ATOM 43 CA PHE A 5 -3.310 -0.447 5.788 1.00 0.00 C ATOM 44 C PHE A 5 -2.512 -1.704 5.404 1.00 0.00 C ATOM 45 O PHE A 5 -2.537 -2.130 4.247 1.00 0.00 O ATOM 46 CB PHE A 5 -4.354 -0.787 6.872 1.00 0.00 C ATOM 47 CG PHE A 5 -5.485 0.199 6.961 1.00 0.00 C ATOM 48 CD1 PHE A 5 -5.385 1.328 7.757 1.00 0.00 C ATOM 49 CD2 PHE A 5 -6.642 0.000 6.227 1.00 0.00 C ATOM 50 CE1 PHE A 5 -6.421 2.238 7.820 1.00 0.00 C ATOM 51 CE2 PHE A 5 -7.678 0.906 6.283 1.00 0.00 C ATOM 52 CZ PHE A 5 -7.568 2.026 7.080 1.00 0.00 C ATOM 0 H PHE A 5 -4.928 -0.207 4.472 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.618 0.294 6.189 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.763 -1.777 6.670 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.854 -0.840 7.839 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -4.488 1.498 8.334 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -6.733 -0.877 5.603 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -6.335 3.114 8.446 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -8.574 0.740 5.704 1.00 0.00 H new ATOM 0 HZ PHE A 5 -8.379 2.738 7.126 1.00 0.00 H new ATOM 62 N GLU A 6 -1.810 -2.290 6.384 1.00 0.00 N ATOM 63 CA GLU A 6 -0.992 -3.494 6.171 1.00 0.00 C ATOM 64 C GLU A 6 -1.862 -4.751 6.015 1.00 0.00 C ATOM 65 O GLU A 6 -2.805 -4.963 6.783 1.00 0.00 O ATOM 66 CB GLU A 6 -0.021 -3.675 7.348 1.00 0.00 C ATOM 67 CG GLU A 6 1.169 -4.586 7.054 1.00 0.00 C ATOM 68 CD GLU A 6 2.068 -4.776 8.260 1.00 0.00 C ATOM 69 OE1 GLU A 6 2.826 -3.840 8.588 1.00 0.00 O ATOM 70 OE2 GLU A 6 2.011 -5.860 8.878 1.00 0.00 O ATOM 0 H GLU A 6 -1.793 -1.945 7.344 1.00 0.00 H new ATOM 0 HA GLU A 6 -0.432 -3.360 5.246 1.00 0.00 H new ATOM 0 HB2 GLU A 6 0.353 -2.696 7.648 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -0.571 -4.080 8.197 1.00 0.00 H new ATOM 0 HG2 GLU A 6 0.805 -5.558 6.720 1.00 0.00 H new ATOM 0 HG3 GLU A 6 1.751 -4.165 6.234 1.00 0.00 H new ATOM 77 N GLY A 7 -1.523 -5.568 5.010 1.00 0.00 N ATOM 78 CA GLY A 7 -2.250 -6.809 4.759 1.00 0.00 C ATOM 79 C GLY A 7 -3.347 -6.692 3.708 1.00 0.00 C ATOM 80 O GLY A 7 -4.140 -7.625 3.547 1.00 0.00 O ATOM 0 H GLY A 7 -0.754 -5.390 4.364 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.541 -7.574 4.443 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.694 -7.152 5.694 1.00 0.00 H new ATOM 84 N GLU A 8 -3.399 -5.558 2.995 1.00 0.00 N ATOM 85 CA GLU A 8 -4.414 -5.343 1.955 1.00 0.00 C ATOM 86 C GLU A 8 -3.783 -4.802 0.658 1.00 0.00 C ATOM 87 O GLU A 8 -2.570 -4.561 0.600 1.00 0.00 O ATOM 88 CB GLU A 8 -5.547 -4.418 2.470 1.00 0.00 C ATOM 89 CG GLU A 8 -5.103 -3.028 2.922 1.00 0.00 C ATOM 90 CD GLU A 8 -6.265 -2.164 3.369 1.00 0.00 C ATOM 91 OE1 GLU A 8 -6.804 -2.418 4.467 1.00 0.00 O ATOM 92 OE2 GLU A 8 -6.638 -1.236 2.621 1.00 0.00 O ATOM 0 H GLU A 8 -2.753 -4.779 3.119 1.00 0.00 H new ATOM 0 HA GLU A 8 -4.860 -6.309 1.716 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -6.288 -4.305 1.679 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -6.045 -4.911 3.305 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.391 -3.126 3.742 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -4.580 -2.533 2.103 1.00 0.00 H new ATOM 99 N SER A 9 -4.625 -4.614 -0.373 1.00 0.00 N ATOM 100 CA SER A 9 -4.181 -4.118 -1.679 1.00 0.00 C ATOM 101 C SER A 9 -4.205 -2.591 -1.740 1.00 0.00 C ATOM 102 O SER A 9 -5.033 -1.947 -1.089 1.00 0.00 O ATOM 103 CB SER A 9 -5.060 -4.695 -2.789 1.00 0.00 C ATOM 104 OG SER A 9 -4.997 -6.111 -2.807 1.00 0.00 O ATOM 0 H SER A 9 -5.626 -4.802 -0.321 1.00 0.00 H new ATOM 0 HA SER A 9 -3.151 -4.445 -1.823 1.00 0.00 H new ATOM 0 HB2 SER A 9 -6.092 -4.376 -2.643 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.738 -4.301 -3.753 1.00 0.00 H new ATOM 0 HG SER A 9 -5.569 -6.455 -3.525 1.00 0.00 H new ATOM 110 N CYS A 10 -3.283 -2.032 -2.534 1.00 0.00 N ATOM 111 CA CYS A 10 -3.156 -0.582 -2.709 1.00 0.00 C ATOM 112 C CYS A 10 -2.826 -0.242 -4.163 1.00 0.00 C ATOM 113 O CYS A 10 -1.898 -0.815 -4.742 1.00 0.00 O ATOM 114 CB CYS A 10 -2.063 -0.035 -1.780 1.00 0.00 C ATOM 115 SG CYS A 10 -0.530 -1.026 -1.787 1.00 0.00 S ATOM 0 H CYS A 10 -2.606 -2.572 -3.072 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.108 -0.117 -2.453 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.826 0.987 -2.075 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.452 0.009 -0.763 1.00 0.00 H new ATOM 120 N ASN A 11 -3.600 0.684 -4.745 1.00 0.00 N ATOM 121 CA ASN A 11 -3.393 1.113 -6.131 1.00 0.00 C ATOM 122 C ASN A 11 -2.661 2.454 -6.173 1.00 0.00 C ATOM 123 O ASN A 11 -3.157 3.464 -5.666 1.00 0.00 O ATOM 124 CB ASN A 11 -4.733 1.192 -6.878 1.00 0.00 C ATOM 125 CG ASN A 11 -4.568 1.162 -8.391 1.00 0.00 C ATOM 126 OD1 ASN A 11 -4.706 2.184 -9.061 1.00 0.00 O ATOM 127 ND2 ASN A 11 -4.250 -0.009 -8.933 1.00 0.00 N ATOM 0 H ASN A 11 -4.376 1.150 -4.275 1.00 0.00 H new ATOM 0 HA ASN A 11 -2.771 0.373 -6.634 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.365 0.359 -6.570 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -5.250 2.108 -6.592 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -4.111 -0.084 -9.941 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -4.145 -0.833 -8.341 1.00 0.00 H new ATOM 134 N VAL A 12 -1.493 2.449 -6.829 1.00 0.00 N ATOM 135 CA VAL A 12 -0.625 3.641 -6.943 1.00 0.00 C ATOM 136 C VAL A 12 -1.197 4.740 -7.869 1.00 0.00 C ATOM 137 O VAL A 12 -0.521 5.740 -8.137 1.00 0.00 O ATOM 138 CB VAL A 12 0.815 3.254 -7.415 1.00 0.00 C ATOM 139 CG1 VAL A 12 1.508 2.379 -6.376 1.00 0.00 C ATOM 140 CG2 VAL A 12 0.810 2.549 -8.776 1.00 0.00 C ATOM 0 H VAL A 12 -1.119 1.623 -7.297 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.581 4.060 -5.938 1.00 0.00 H new ATOM 0 HB VAL A 12 1.371 4.185 -7.528 1.00 0.00 H new ATOM 0 HG11 VAL A 12 2.508 2.122 -6.725 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.581 2.922 -5.434 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.931 1.467 -6.225 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.832 2.300 -9.061 1.00 0.00 H new ATOM 0 HG22 VAL A 12 0.219 1.635 -8.710 1.00 0.00 H new ATOM 0 HG23 VAL A 12 0.375 3.209 -9.526 1.00 0.00 H new ATOM 150 N GLN A 13 -2.438 4.557 -8.337 1.00 0.00 N ATOM 151 CA GLN A 13 -3.075 5.525 -9.229 1.00 0.00 C ATOM 152 C GLN A 13 -4.071 6.419 -8.479 1.00 0.00 C ATOM 153 O GLN A 13 -4.270 7.576 -8.860 1.00 0.00 O ATOM 154 CB GLN A 13 -3.781 4.785 -10.378 1.00 0.00 C ATOM 155 CG GLN A 13 -3.939 5.604 -11.660 1.00 0.00 C ATOM 156 CD GLN A 13 -2.665 5.666 -12.485 1.00 0.00 C ATOM 157 OE1 GLN A 13 -2.429 4.822 -13.349 1.00 0.00 O ATOM 158 NE2 GLN A 13 -1.837 6.670 -12.220 1.00 0.00 N ATOM 0 H GLN A 13 -3.017 3.748 -8.112 1.00 0.00 H new ATOM 0 HA GLN A 13 -2.298 6.172 -9.636 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -3.220 3.879 -10.608 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -4.768 4.472 -10.039 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -4.736 5.172 -12.265 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -4.248 6.617 -11.402 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -2.073 7.347 -11.495 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -0.966 6.764 -12.742 1.00 0.00 H new ATOM 167 N PHE A 14 -4.691 5.881 -7.415 1.00 0.00 N ATOM 168 CA PHE A 14 -5.689 6.631 -6.628 1.00 0.00 C ATOM 169 C PHE A 14 -5.697 6.238 -5.145 1.00 0.00 C ATOM 170 O PHE A 14 -6.058 7.060 -4.297 1.00 0.00 O ATOM 171 CB PHE A 14 -7.106 6.440 -7.214 1.00 0.00 C ATOM 172 CG PHE A 14 -7.350 5.066 -7.781 1.00 0.00 C ATOM 173 CD1 PHE A 14 -7.796 4.034 -6.974 1.00 0.00 C ATOM 174 CD2 PHE A 14 -7.104 4.809 -9.119 1.00 0.00 C ATOM 175 CE1 PHE A 14 -7.996 2.770 -7.492 1.00 0.00 C ATOM 176 CE2 PHE A 14 -7.297 3.547 -9.642 1.00 0.00 C ATOM 177 CZ PHE A 14 -7.743 2.527 -8.827 1.00 0.00 C ATOM 0 H PHE A 14 -4.521 4.933 -7.080 1.00 0.00 H new ATOM 0 HA PHE A 14 -5.399 7.680 -6.692 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -7.841 6.636 -6.434 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -7.268 7.180 -7.998 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -7.990 4.219 -5.928 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -6.757 5.605 -9.761 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -8.350 1.973 -6.854 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -7.099 3.358 -10.687 1.00 0.00 H new ATOM 0 HZ PHE A 14 -7.894 1.538 -9.234 1.00 0.00 H new ATOM 187 N TYR A 15 -5.303 4.994 -4.832 1.00 0.00 N ATOM 188 CA TYR A 15 -5.304 4.520 -3.444 1.00 0.00 C ATOM 189 C TYR A 15 -3.897 4.061 -2.999 1.00 0.00 C ATOM 190 O TYR A 15 -3.569 2.873 -3.106 1.00 0.00 O ATOM 191 CB TYR A 15 -6.335 3.388 -3.282 1.00 0.00 C ATOM 192 CG TYR A 15 -6.849 3.206 -1.866 1.00 0.00 C ATOM 193 CD1 TYR A 15 -7.844 4.033 -1.354 1.00 0.00 C ATOM 194 CD2 TYR A 15 -6.344 2.205 -1.047 1.00 0.00 C ATOM 195 CE1 TYR A 15 -8.317 3.867 -0.066 1.00 0.00 C ATOM 196 CE2 TYR A 15 -6.814 2.032 0.241 1.00 0.00 C ATOM 197 CZ TYR A 15 -7.799 2.865 0.727 1.00 0.00 C ATOM 198 OH TYR A 15 -8.268 2.696 2.009 1.00 0.00 O ATOM 0 H TYR A 15 -4.983 4.307 -5.514 1.00 0.00 H new ATOM 0 HA TYR A 15 -5.587 5.350 -2.796 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -7.181 3.587 -3.940 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -5.885 2.453 -3.615 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -8.253 4.817 -1.973 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -5.571 1.551 -1.423 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -9.088 4.519 0.317 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -6.411 1.247 0.864 1.00 0.00 H new ATOM 0 HH TYR A 15 -7.575 2.961 2.649 1.00 0.00 H new ATOM 208 N PRO A 16 -3.028 4.998 -2.509 1.00 0.00 N ATOM 209 CA PRO A 16 -1.669 4.649 -2.051 1.00 0.00 C ATOM 210 C PRO A 16 -1.664 3.994 -0.657 1.00 0.00 C ATOM 211 O PRO A 16 -2.718 3.863 -0.030 1.00 0.00 O ATOM 212 CB PRO A 16 -0.949 6.004 -2.033 1.00 0.00 C ATOM 213 CG PRO A 16 -2.015 7.027 -1.812 1.00 0.00 C ATOM 214 CD PRO A 16 -3.289 6.459 -2.389 1.00 0.00 C ATOM 0 HA PRO A 16 -1.192 3.911 -2.696 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -0.202 6.040 -1.240 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -0.425 6.181 -2.972 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -2.133 7.240 -0.749 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -1.756 7.967 -2.298 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -4.141 6.657 -1.739 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -3.517 6.902 -3.358 1.00 0.00 H new ATOM 222 N CYS A 17 -0.475 3.584 -0.190 1.00 0.00 N ATOM 223 CA CYS A 17 -0.326 2.947 1.124 1.00 0.00 C ATOM 224 C CYS A 17 -0.086 3.994 2.216 1.00 0.00 C ATOM 225 O CYS A 17 0.323 5.121 1.919 1.00 0.00 O ATOM 226 CB CYS A 17 0.827 1.940 1.092 1.00 0.00 C ATOM 227 SG CYS A 17 0.775 0.708 2.432 1.00 0.00 S ATOM 0 H CYS A 17 0.399 3.683 -0.706 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.252 2.420 1.357 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.815 1.420 0.134 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.771 2.482 1.148 1.00 0.00 H new ATOM 232 N CYS A 18 -0.341 3.612 3.480 1.00 0.00 N ATOM 233 CA CYS A 18 -0.164 4.518 4.625 1.00 0.00 C ATOM 234 C CYS A 18 1.317 4.622 5.056 1.00 0.00 C ATOM 235 O CYS A 18 1.869 3.665 5.611 1.00 0.00 O ATOM 236 CB CYS A 18 -1.026 4.054 5.805 1.00 0.00 C ATOM 237 SG CYS A 18 -2.817 4.060 5.468 1.00 0.00 S ATOM 0 H CYS A 18 -0.671 2.680 3.733 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.485 5.511 4.310 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.724 3.045 6.087 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.826 4.698 6.662 1.00 0.00 H new ATOM 242 N PRO A 19 1.991 5.787 4.789 1.00 0.00 N ATOM 243 CA PRO A 19 3.400 5.992 5.168 1.00 0.00 C ATOM 244 C PRO A 19 3.569 6.455 6.628 1.00 0.00 C ATOM 245 O PRO A 19 2.578 6.653 7.339 1.00 0.00 O ATOM 246 CB PRO A 19 3.856 7.077 4.183 1.00 0.00 C ATOM 247 CG PRO A 19 2.636 7.886 3.878 1.00 0.00 C ATOM 248 CD PRO A 19 1.444 6.975 4.071 1.00 0.00 C ATOM 0 HA PRO A 19 3.982 5.072 5.117 1.00 0.00 H new ATOM 0 HB2 PRO A 19 4.638 7.698 4.619 1.00 0.00 H new ATOM 0 HB3 PRO A 19 4.269 6.634 3.277 1.00 0.00 H new ATOM 0 HG2 PRO A 19 2.572 8.751 4.538 1.00 0.00 H new ATOM 0 HG3 PRO A 19 2.670 8.266 2.857 1.00 0.00 H new ATOM 0 HD2 PRO A 19 0.662 7.464 4.652 1.00 0.00 H new ATOM 0 HD3 PRO A 19 1.002 6.692 3.115 1.00 0.00 H new ATOM 256 N GLY A 20 4.828 6.622 7.056 1.00 0.00 N ATOM 257 CA GLY A 20 5.116 7.061 8.416 1.00 0.00 C ATOM 258 C GLY A 20 5.496 5.917 9.339 1.00 0.00 C ATOM 259 O GLY A 20 6.391 6.064 10.176 1.00 0.00 O ATOM 0 H GLY A 20 5.654 6.459 6.480 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.928 7.788 8.393 1.00 0.00 H new ATOM 0 HA3 GLY A 20 4.242 7.572 8.820 1.00 0.00 H new ATOM 263 N LEU A 21 4.810 4.777 9.182 1.00 0.00 N ATOM 264 CA LEU A 21 5.062 3.587 10.003 1.00 0.00 C ATOM 265 C LEU A 21 6.125 2.684 9.369 1.00 0.00 C ATOM 266 O LEU A 21 6.938 2.084 10.080 1.00 0.00 O ATOM 267 CB LEU A 21 3.762 2.795 10.207 1.00 0.00 C ATOM 268 CG LEU A 21 2.670 3.506 11.018 1.00 0.00 C ATOM 269 CD1 LEU A 21 1.292 3.036 10.579 1.00 0.00 C ATOM 270 CD2 LEU A 21 2.858 3.263 12.512 1.00 0.00 C ATOM 0 H LEU A 21 4.072 4.655 8.489 1.00 0.00 H new ATOM 0 HA LEU A 21 5.435 3.925 10.970 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.355 2.542 9.228 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.005 1.856 10.704 1.00 0.00 H new ATOM 0 HG LEU A 21 2.752 4.577 10.831 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.529 3.550 11.164 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.151 3.260 9.522 1.00 0.00 H new ATOM 0 HD13 LEU A 21 1.207 1.961 10.736 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.072 3.777 13.066 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.806 2.194 12.716 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.830 3.645 12.823 1.00 0.00 H new ATOM 282 N GLY A 22 6.107 2.598 8.033 1.00 0.00 N ATOM 283 CA GLY A 22 7.063 1.772 7.310 1.00 0.00 C ATOM 284 C GLY A 22 6.386 0.714 6.462 1.00 0.00 C ATOM 285 O GLY A 22 6.710 -0.473 6.570 1.00 0.00 O ATOM 0 H GLY A 22 5.441 3.091 7.439 1.00 0.00 H new ATOM 0 HA2 GLY A 22 7.678 2.407 6.672 1.00 0.00 H new ATOM 0 HA3 GLY A 22 7.734 1.290 8.021 1.00 0.00 H new ATOM 289 N LEU A 23 5.446 1.152 5.618 1.00 0.00 N ATOM 290 CA LEU A 23 4.701 0.248 4.740 1.00 0.00 C ATOM 291 C LEU A 23 5.004 0.539 3.274 1.00 0.00 C ATOM 292 O LEU A 23 5.271 1.687 2.904 1.00 0.00 O ATOM 293 CB LEU A 23 3.189 0.371 4.995 1.00 0.00 C ATOM 294 CG LEU A 23 2.717 0.051 6.423 1.00 0.00 C ATOM 295 CD1 LEU A 23 1.362 0.690 6.686 1.00 0.00 C ATOM 296 CD2 LEU A 23 2.637 -1.454 6.649 1.00 0.00 C ATOM 0 H LEU A 23 5.183 2.133 5.525 1.00 0.00 H new ATOM 0 HA LEU A 23 5.017 -0.771 4.965 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.881 1.388 4.751 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.669 -0.293 4.305 1.00 0.00 H new ATOM 0 HG LEU A 23 3.447 0.463 7.120 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.040 0.455 7.701 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.441 1.771 6.571 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.633 0.302 5.975 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.301 -1.652 7.667 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.931 -1.891 5.942 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.622 -1.897 6.500 1.00 0.00 H new ATOM 308 N THR A 24 4.959 -0.512 2.449 1.00 0.00 N ATOM 309 CA THR A 24 5.228 -0.391 1.013 1.00 0.00 C ATOM 310 C THR A 24 4.249 -1.239 0.189 1.00 0.00 C ATOM 311 O THR A 24 3.740 -2.256 0.671 1.00 0.00 O ATOM 312 CB THR A 24 6.704 -0.771 0.670 1.00 0.00 C ATOM 313 OG1 THR A 24 6.948 -0.603 -0.733 1.00 0.00 O ATOM 314 CG2 THR A 24 7.055 -2.208 1.077 1.00 0.00 C ATOM 0 H THR A 24 4.738 -1.460 2.753 1.00 0.00 H new ATOM 0 HA THR A 24 5.081 0.656 0.747 1.00 0.00 H new ATOM 0 HB THR A 24 7.341 -0.099 1.246 1.00 0.00 H new ATOM 0 HG1 THR A 24 7.877 -0.843 -0.935 1.00 0.00 H new ATOM 0 HG21 THR A 24 8.092 -2.417 0.815 1.00 0.00 H new ATOM 0 HG22 THR A 24 6.922 -2.324 2.153 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.401 -2.905 0.553 1.00 0.00 H new ATOM 322 N CYS A 25 3.999 -0.801 -1.052 1.00 0.00 N ATOM 323 CA CYS A 25 3.100 -1.501 -1.968 1.00 0.00 C ATOM 324 C CYS A 25 3.893 -2.411 -2.908 1.00 0.00 C ATOM 325 O CYS A 25 4.783 -1.945 -3.628 1.00 0.00 O ATOM 326 CB CYS A 25 2.285 -0.488 -2.778 1.00 0.00 C ATOM 327 SG CYS A 25 0.965 0.346 -1.836 1.00 0.00 S ATOM 0 H CYS A 25 4.414 0.044 -1.444 1.00 0.00 H new ATOM 0 HA CYS A 25 2.419 -2.119 -1.383 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.962 0.267 -3.178 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.838 -0.999 -3.631 1.00 0.00 H new ATOM 332 N ILE A 26 3.567 -3.708 -2.887 1.00 0.00 N ATOM 333 CA ILE A 26 4.248 -4.696 -3.733 1.00 0.00 C ATOM 334 C ILE A 26 3.216 -5.514 -4.543 1.00 0.00 C ATOM 335 O ILE A 26 2.338 -6.144 -3.947 1.00 0.00 O ATOM 336 CB ILE A 26 5.156 -5.648 -2.890 1.00 0.00 C ATOM 337 CG1 ILE A 26 6.166 -4.834 -2.060 1.00 0.00 C ATOM 338 CG2 ILE A 26 5.905 -6.644 -3.785 1.00 0.00 C ATOM 339 CD1 ILE A 26 6.521 -5.459 -0.724 1.00 0.00 C ATOM 0 H ILE A 26 2.835 -4.099 -2.293 1.00 0.00 H new ATOM 0 HA ILE A 26 4.891 -4.152 -4.425 1.00 0.00 H new ATOM 0 HB ILE A 26 4.508 -6.211 -2.218 1.00 0.00 H new ATOM 0 HG12 ILE A 26 7.078 -4.706 -2.642 1.00 0.00 H new ATOM 0 HG13 ILE A 26 5.757 -3.839 -1.886 1.00 0.00 H new ATOM 0 HG21 ILE A 26 6.528 -7.291 -3.167 1.00 0.00 H new ATOM 0 HG22 ILE A 26 5.186 -7.250 -4.336 1.00 0.00 H new ATOM 0 HG23 ILE A 26 6.534 -6.099 -4.488 1.00 0.00 H new ATOM 0 HD11 ILE A 26 7.237 -4.823 -0.203 1.00 0.00 H new ATOM 0 HD12 ILE A 26 5.620 -5.561 -0.119 1.00 0.00 H new ATOM 0 HD13 ILE A 26 6.962 -6.442 -0.888 1.00 0.00 H new ATOM 351 N PRO A 27 3.310 -5.525 -5.914 1.00 0.00 N ATOM 352 CA PRO A 27 4.341 -4.804 -6.693 1.00 0.00 C ATOM 353 C PRO A 27 4.073 -3.296 -6.770 1.00 0.00 C ATOM 354 O PRO A 27 5.000 -2.490 -6.651 1.00 0.00 O ATOM 355 CB PRO A 27 4.260 -5.431 -8.097 1.00 0.00 C ATOM 356 CG PRO A 27 3.240 -6.523 -8.022 1.00 0.00 C ATOM 357 CD PRO A 27 2.393 -6.248 -6.812 1.00 0.00 C ATOM 0 HA PRO A 27 5.323 -4.898 -6.230 1.00 0.00 H new ATOM 0 HB2 PRO A 27 3.974 -4.685 -8.838 1.00 0.00 H new ATOM 0 HB3 PRO A 27 5.229 -5.827 -8.401 1.00 0.00 H new ATOM 0 HG2 PRO A 27 2.629 -6.543 -8.924 1.00 0.00 H new ATOM 0 HG3 PRO A 27 3.723 -7.497 -7.942 1.00 0.00 H new ATOM 0 HD2 PRO A 27 1.518 -5.648 -7.061 1.00 0.00 H new ATOM 0 HD3 PRO A 27 2.029 -7.170 -6.358 1.00 0.00 H new ATOM 365 N GLY A 28 2.796 -2.934 -6.971 1.00 0.00 N ATOM 366 CA GLY A 28 2.405 -1.534 -7.059 1.00 0.00 C ATOM 367 C GLY A 28 2.427 -0.996 -8.481 1.00 0.00 C ATOM 368 O GLY A 28 2.708 0.186 -8.688 1.00 0.00 O ATOM 0 H GLY A 28 2.026 -3.595 -7.074 1.00 0.00 H new ATOM 0 HA2 GLY A 28 1.402 -1.417 -6.648 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.075 -0.936 -6.441 1.00 0.00 H new ATOM 372 N ASN A 29 2.143 -1.869 -9.461 1.00 0.00 N ATOM 373 CA ASN A 29 2.123 -1.474 -10.875 1.00 0.00 C ATOM 374 C ASN A 29 1.012 -2.218 -11.653 1.00 0.00 C ATOM 375 O ASN A 29 1.282 -3.246 -12.287 1.00 0.00 O ATOM 376 CB ASN A 29 3.504 -1.685 -11.542 1.00 0.00 C ATOM 377 CG ASN A 29 4.112 -3.057 -11.283 1.00 0.00 C ATOM 378 OD1 ASN A 29 4.924 -3.156 -10.237 1.00 0.00 O flip ATOM 379 ND2 ASN A 29 3.857 -4.011 -12.018 1.00 0.00 N flip ATOM 0 H ASN A 29 1.924 -2.852 -9.298 1.00 0.00 H new ATOM 0 HA ASN A 29 1.897 -0.408 -10.910 1.00 0.00 H new ATOM 0 HB2 ASN A 29 3.403 -1.541 -12.618 1.00 0.00 H new ATOM 0 HB3 ASN A 29 4.191 -0.920 -11.181 1.00 0.00 H new ATOM 0 HD21 ASN A 29 3.227 -3.890 -12.811 1.00 0.00 H new ATOM 0 HD22 ASN A 29 4.276 -4.923 -11.834 1.00 0.00 H new ATOM 386 N PRO A 30 -0.268 -1.731 -11.603 1.00 0.00 N ATOM 387 CA PRO A 30 -0.681 -0.532 -10.842 1.00 0.00 C ATOM 388 C PRO A 30 -1.051 -0.833 -9.379 1.00 0.00 C ATOM 389 O PRO A 30 -0.938 0.039 -8.509 1.00 0.00 O ATOM 390 CB PRO A 30 -1.911 -0.057 -11.619 1.00 0.00 C ATOM 391 CG PRO A 30 -2.520 -1.290 -12.214 1.00 0.00 C ATOM 392 CD PRO A 30 -1.417 -2.321 -12.336 1.00 0.00 C ATOM 0 HA PRO A 30 0.123 0.200 -10.767 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -2.617 0.449 -10.961 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -1.632 0.655 -12.396 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -3.327 -1.663 -11.583 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -2.953 -1.072 -13.190 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -1.716 -3.275 -11.902 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -1.166 -2.511 -13.380 1.00 0.00 H new ATOM 400 N ASP A 31 -1.497 -2.073 -9.131 1.00 0.00 N ATOM 401 CA ASP A 31 -1.909 -2.510 -7.797 1.00 0.00 C ATOM 402 C ASP A 31 -0.764 -3.194 -7.048 1.00 0.00 C ATOM 403 O ASP A 31 0.182 -3.703 -7.661 1.00 0.00 O ATOM 404 CB ASP A 31 -3.108 -3.461 -7.909 1.00 0.00 C ATOM 405 CG ASP A 31 -4.014 -3.409 -6.691 1.00 0.00 C ATOM 406 OD1 ASP A 31 -4.956 -2.589 -6.687 1.00 0.00 O ATOM 407 OD2 ASP A 31 -3.780 -4.188 -5.743 1.00 0.00 O ATOM 0 H ASP A 31 -1.581 -2.794 -9.847 1.00 0.00 H new ATOM 0 HA ASP A 31 -2.195 -1.626 -7.227 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -3.686 -3.207 -8.798 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -2.746 -4.480 -8.044 1.00 0.00 H new ATOM 412 N GLY A 32 -0.868 -3.186 -5.716 1.00 0.00 N ATOM 413 CA GLY A 32 0.137 -3.805 -4.866 1.00 0.00 C ATOM 414 C GLY A 32 -0.410 -4.183 -3.504 1.00 0.00 C ATOM 415 O GLY A 32 -1.615 -4.078 -3.261 1.00 0.00 O ATOM 0 H GLY A 32 -1.641 -2.756 -5.208 1.00 0.00 H new ATOM 0 HA2 GLY A 32 0.526 -4.696 -5.358 1.00 0.00 H new ATOM 0 HA3 GLY A 32 0.975 -3.119 -4.740 1.00 0.00 H new ATOM 419 N THR A 33 0.482 -4.634 -2.622 1.00 0.00 N ATOM 420 CA THR A 33 0.109 -5.030 -1.265 1.00 0.00 C ATOM 421 C THR A 33 0.946 -4.255 -0.251 1.00 0.00 C ATOM 422 O THR A 33 2.127 -3.989 -0.491 1.00 0.00 O ATOM 423 CB THR A 33 0.299 -6.551 -1.038 1.00 0.00 C ATOM 424 OG1 THR A 33 0.104 -7.267 -2.265 1.00 0.00 O ATOM 425 CG2 THR A 33 -0.679 -7.081 0.007 1.00 0.00 C ATOM 0 H THR A 33 1.476 -4.735 -2.826 1.00 0.00 H new ATOM 0 HA THR A 33 -0.948 -4.798 -1.131 1.00 0.00 H new ATOM 0 HB THR A 33 1.317 -6.704 -0.679 1.00 0.00 H new ATOM 0 HG1 THR A 33 0.860 -7.099 -2.866 1.00 0.00 H new ATOM 0 HG21 THR A 33 -0.521 -8.151 0.144 1.00 0.00 H new ATOM 0 HG22 THR A 33 -0.515 -6.566 0.953 1.00 0.00 H new ATOM 0 HG23 THR A 33 -1.701 -6.905 -0.329 1.00 0.00 H new ATOM 433 N CYS A 34 0.325 -3.900 0.880 1.00 0.00 N ATOM 434 CA CYS A 34 1.009 -3.145 1.933 1.00 0.00 C ATOM 435 C CYS A 34 1.703 -4.069 2.936 1.00 0.00 C ATOM 436 O CYS A 34 1.049 -4.833 3.660 1.00 0.00 O ATOM 437 CB CYS A 34 0.026 -2.223 2.657 1.00 0.00 C ATOM 438 SG CYS A 34 -0.445 -0.743 1.705 1.00 0.00 S ATOM 0 H CYS A 34 -0.648 -4.124 1.088 1.00 0.00 H new ATOM 0 HA CYS A 34 1.778 -2.540 1.452 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.874 -2.788 2.899 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.469 -1.908 3.602 1.00 0.00 H new ATOM 443 N TYR A 35 3.037 -3.989 2.950 1.00 0.00 N ATOM 444 CA TYR A 35 3.869 -4.785 3.853 1.00 0.00 C ATOM 445 C TYR A 35 4.797 -3.879 4.663 1.00 0.00 C ATOM 446 O TYR A 35 5.082 -2.748 4.253 1.00 0.00 O ATOM 447 CB TYR A 35 4.696 -5.811 3.063 1.00 0.00 C ATOM 448 CG TYR A 35 3.934 -7.066 2.678 1.00 0.00 C ATOM 449 CD1 TYR A 35 3.649 -8.050 3.621 1.00 0.00 C ATOM 450 CD2 TYR A 35 3.510 -7.273 1.370 1.00 0.00 C ATOM 451 CE1 TYR A 35 2.962 -9.197 3.273 1.00 0.00 C ATOM 452 CE2 TYR A 35 2.823 -8.419 1.015 1.00 0.00 C ATOM 453 CZ TYR A 35 2.552 -9.377 1.969 1.00 0.00 C ATOM 454 OH TYR A 35 1.869 -10.518 1.618 1.00 0.00 O ATOM 0 H TYR A 35 3.568 -3.371 2.336 1.00 0.00 H new ATOM 0 HA TYR A 35 3.212 -5.319 4.539 1.00 0.00 H new ATOM 0 HB2 TYR A 35 5.072 -5.336 2.157 1.00 0.00 H new ATOM 0 HB3 TYR A 35 5.564 -6.095 3.658 1.00 0.00 H new ATOM 0 HD1 TYR A 35 3.971 -7.914 4.643 1.00 0.00 H new ATOM 0 HD2 TYR A 35 3.721 -6.526 0.619 1.00 0.00 H new ATOM 0 HE1 TYR A 35 2.747 -9.949 4.018 1.00 0.00 H new ATOM 0 HE2 TYR A 35 2.500 -8.563 -0.005 1.00 0.00 H new ATOM 0 HH TYR A 35 1.652 -10.488 0.663 1.00 0.00 H new ATOM 464 N TYR A 36 5.265 -4.386 5.810 1.00 0.00 N ATOM 465 CA TYR A 36 6.160 -3.631 6.691 1.00 0.00 C ATOM 466 C TYR A 36 7.626 -3.926 6.366 1.00 0.00 C ATOM 467 O TYR A 36 8.014 -5.088 6.212 1.00 0.00 O ATOM 468 CB TYR A 36 5.861 -3.970 8.158 1.00 0.00 C ATOM 469 CG TYR A 36 6.336 -2.923 9.148 1.00 0.00 C ATOM 470 CD1 TYR A 36 5.550 -1.817 9.452 1.00 0.00 C ATOM 471 CD2 TYR A 36 7.568 -3.044 9.777 1.00 0.00 C ATOM 472 CE1 TYR A 36 5.981 -0.863 10.355 1.00 0.00 C ATOM 473 CE2 TYR A 36 8.005 -2.095 10.681 1.00 0.00 C ATOM 474 CZ TYR A 36 7.208 -1.007 10.966 1.00 0.00 C ATOM 475 OH TYR A 36 7.640 -0.059 11.865 1.00 0.00 O ATOM 0 H TYR A 36 5.037 -5.320 6.150 1.00 0.00 H new ATOM 0 HA TYR A 36 5.985 -2.567 6.528 1.00 0.00 H new ATOM 0 HB2 TYR A 36 4.786 -4.104 8.276 1.00 0.00 H new ATOM 0 HB3 TYR A 36 6.330 -4.923 8.402 1.00 0.00 H new ATOM 0 HD1 TYR A 36 4.588 -1.701 8.975 1.00 0.00 H new ATOM 0 HD2 TYR A 36 8.195 -3.895 9.556 1.00 0.00 H new ATOM 0 HE1 TYR A 36 5.359 -0.009 10.581 1.00 0.00 H new ATOM 0 HE2 TYR A 36 8.966 -2.205 11.162 1.00 0.00 H new ATOM 0 HH TYR A 36 7.494 0.836 11.492 1.00 0.00 H new ATOM 485 N LEU A 37 8.425 -2.859 6.264 1.00 0.00 N ATOM 486 CA LEU A 37 9.852 -2.974 5.962 1.00 0.00 C ATOM 487 C LEU A 37 10.690 -2.890 7.238 1.00 0.00 C ATOM 488 O LEU A 37 11.408 -3.868 7.536 1.00 0.00 O ATOM 489 CB LEU A 37 10.282 -1.880 4.971 1.00 0.00 C ATOM 490 CG LEU A 37 9.794 -2.061 3.528 1.00 0.00 C ATOM 491 CD1 LEU A 37 9.697 -0.712 2.833 1.00 0.00 C ATOM 492 CD2 LEU A 37 10.723 -2.988 2.750 1.00 0.00 C ATOM 493 OXT LEU A 37 10.613 -1.854 7.935 1.00 0.00 O ATOM 0 H LEU A 37 8.102 -1.899 6.388 1.00 0.00 H new ATOM 0 HA LEU A 37 10.022 -3.949 5.505 1.00 0.00 H new ATOM 0 HB2 LEU A 37 9.921 -0.920 5.339 1.00 0.00 H new ATOM 0 HB3 LEU A 37 11.371 -1.830 4.963 1.00 0.00 H new ATOM 0 HG LEU A 37 8.804 -2.517 3.558 1.00 0.00 H new ATOM 0 HD11 LEU A 37 9.350 -0.854 1.810 1.00 0.00 H new ATOM 0 HD12 LEU A 37 8.993 -0.076 3.370 1.00 0.00 H new ATOM 0 HD13 LEU A 37 10.678 -0.238 2.820 1.00 0.00 H new ATOM 0 HD21 LEU A 37 10.355 -3.100 1.730 1.00 0.00 H new ATOM 0 HD22 LEU A 37 11.727 -2.563 2.729 1.00 0.00 H new ATOM 0 HD23 LEU A 37 10.752 -3.964 3.234 1.00 0.00 H new TER 505 LEU A 37