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 X(o=0,f=0) USER MOD Single : A 15 TYR OH : rot 180:sc= -0.608 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 70:sc= 0.446 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot -56:sc= 0.986 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -11.287 6.549 4.177 1.00 0.00 N HETATM 2 CA PCA A 1 -9.842 6.323 4.222 1.00 0.00 C HETATM 3 CB PCA A 1 -9.791 4.808 4.522 1.00 0.00 C HETATM 4 CG PCA A 1 -11.131 4.252 4.629 1.00 0.00 C HETATM 5 CD PCA A 1 -12.054 5.450 4.393 1.00 0.00 C HETATM 6 OE PCA A 1 -13.284 5.400 4.403 1.00 0.00 O HETATM 7 C PCA A 1 -9.167 6.646 2.891 1.00 0.00 C HETATM 8 O PCA A 1 -9.731 6.388 1.823 1.00 0.00 O HETATM 0 H2 PCA A 1 -11.704 6.317 5.101 1.00 0.00 H new HETATM 0 HA PCA A 1 -9.319 6.950 4.945 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -9.243 4.295 3.731 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -9.247 4.636 5.451 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -11.298 3.469 3.889 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -11.300 3.806 5.609 1.00 0.00 H new ATOM 15 N GLY A 2 -7.958 7.211 2.973 1.00 0.00 N ATOM 16 CA GLY A 2 -7.204 7.570 1.781 1.00 0.00 C ATOM 17 C GLY A 2 -6.134 6.551 1.439 1.00 0.00 C ATOM 18 O GLY A 2 -6.080 6.059 0.308 1.00 0.00 O ATOM 0 H GLY A 2 -7.487 7.427 3.852 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -7.889 7.669 0.939 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -6.738 8.544 1.930 1.00 0.00 H new ATOM 22 N CYS A 3 -5.285 6.237 2.424 1.00 0.00 N ATOM 23 CA CYS A 3 -4.201 5.271 2.244 1.00 0.00 C ATOM 24 C CYS A 3 -4.595 3.897 2.788 1.00 0.00 C ATOM 25 O CYS A 3 -5.455 3.796 3.670 1.00 0.00 O ATOM 26 CB CYS A 3 -2.929 5.768 2.937 1.00 0.00 C ATOM 27 SG CYS A 3 -3.101 6.008 4.736 1.00 0.00 S ATOM 0 H CYS A 3 -5.331 6.642 3.359 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.008 5.172 1.176 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.126 5.054 2.752 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.627 6.712 2.483 1.00 0.00 H new ATOM 32 N ALA A 4 -3.958 2.845 2.255 1.00 0.00 N ATOM 33 CA ALA A 4 -4.235 1.469 2.675 1.00 0.00 C ATOM 34 C ALA A 4 -3.311 1.026 3.805 1.00 0.00 C ATOM 35 O ALA A 4 -2.177 1.504 3.914 1.00 0.00 O ATOM 36 CB ALA A 4 -4.096 0.521 1.493 1.00 0.00 C ATOM 0 H ALA A 4 -3.245 2.924 1.530 1.00 0.00 H new ATOM 0 HA ALA A 4 -5.259 1.439 3.048 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -4.304 -0.498 1.818 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -4.803 0.805 0.714 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -3.081 0.576 1.100 1.00 0.00 H new ATOM 42 N PHE A 5 -3.812 0.109 4.640 1.00 0.00 N ATOM 43 CA PHE A 5 -3.042 -0.426 5.765 1.00 0.00 C ATOM 44 C PHE A 5 -2.427 -1.788 5.408 1.00 0.00 C ATOM 45 O PHE A 5 -2.729 -2.359 4.357 1.00 0.00 O ATOM 46 CB PHE A 5 -3.913 -0.522 7.042 1.00 0.00 C ATOM 47 CG PHE A 5 -5.264 -1.179 6.864 1.00 0.00 C ATOM 48 CD1 PHE A 5 -5.381 -2.560 6.798 1.00 0.00 C ATOM 49 CD2 PHE A 5 -6.413 -0.409 6.775 1.00 0.00 C ATOM 50 CE1 PHE A 5 -6.617 -3.158 6.644 1.00 0.00 C ATOM 51 CE2 PHE A 5 -7.652 -1.002 6.623 1.00 0.00 C ATOM 52 CZ PHE A 5 -7.754 -2.378 6.557 1.00 0.00 C ATOM 0 H PHE A 5 -4.752 -0.279 4.556 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.226 0.266 5.974 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -3.357 -1.075 7.799 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -4.067 0.484 7.432 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -4.496 -3.175 6.868 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -6.339 0.667 6.825 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -6.694 -4.234 6.592 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -8.540 -0.390 6.556 1.00 0.00 H new ATOM 0 HZ PHE A 5 -8.721 -2.843 6.438 1.00 0.00 H new ATOM 62 N GLU A 6 -1.563 -2.297 6.300 1.00 0.00 N ATOM 63 CA GLU A 6 -0.870 -3.583 6.114 1.00 0.00 C ATOM 64 C GLU A 6 -1.847 -4.762 5.992 1.00 0.00 C ATOM 65 O GLU A 6 -2.746 -4.923 6.824 1.00 0.00 O ATOM 66 CB GLU A 6 0.084 -3.826 7.292 1.00 0.00 C ATOM 67 CG GLU A 6 1.265 -4.735 6.970 1.00 0.00 C ATOM 68 CD GLU A 6 2.107 -5.048 8.192 1.00 0.00 C ATOM 69 OE1 GLU A 6 2.817 -4.140 8.672 1.00 0.00 O ATOM 70 OE2 GLU A 6 2.053 -6.200 8.670 1.00 0.00 O ATOM 0 H GLU A 6 -1.324 -1.827 7.173 1.00 0.00 H new ATOM 0 HA GLU A 6 -0.313 -3.523 5.179 1.00 0.00 H new ATOM 0 HB2 GLU A 6 0.465 -2.866 7.639 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -0.480 -4.262 8.116 1.00 0.00 H new ATOM 0 HG2 GLU A 6 0.896 -5.666 6.539 1.00 0.00 H new ATOM 0 HG3 GLU A 6 1.890 -4.259 6.214 1.00 0.00 H new ATOM 77 N GLY A 7 -1.651 -5.571 4.944 1.00 0.00 N ATOM 78 CA GLY A 7 -2.491 -6.743 4.723 1.00 0.00 C ATOM 79 C GLY A 7 -3.457 -6.615 3.553 1.00 0.00 C ATOM 80 O GLY A 7 -3.937 -7.633 3.045 1.00 0.00 O ATOM 0 H GLY A 7 -0.923 -5.433 4.243 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.849 -7.608 4.555 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.062 -6.941 5.630 1.00 0.00 H new ATOM 84 N GLU A 8 -3.745 -5.380 3.122 1.00 0.00 N ATOM 85 CA GLU A 8 -4.677 -5.154 2.010 1.00 0.00 C ATOM 86 C GLU A 8 -3.946 -4.695 0.735 1.00 0.00 C ATOM 87 O GLU A 8 -2.722 -4.510 0.739 1.00 0.00 O ATOM 88 CB GLU A 8 -5.785 -4.152 2.419 1.00 0.00 C ATOM 89 CG GLU A 8 -5.300 -2.743 2.755 1.00 0.00 C ATOM 90 CD GLU A 8 -6.417 -1.719 2.714 1.00 0.00 C ATOM 91 OE1 GLU A 8 -6.667 -1.156 1.627 1.00 0.00 O ATOM 92 OE2 GLU A 8 -7.044 -1.483 3.765 1.00 0.00 O ATOM 0 H GLU A 8 -3.350 -4.529 3.522 1.00 0.00 H new ATOM 0 HA GLU A 8 -5.152 -6.107 1.777 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -6.509 -4.085 1.607 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -6.313 -4.553 3.284 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.849 -2.745 3.747 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -4.520 -2.453 2.051 1.00 0.00 H new ATOM 99 N SER A 9 -4.721 -4.515 -0.347 1.00 0.00 N ATOM 100 CA SER A 9 -4.191 -4.081 -1.641 1.00 0.00 C ATOM 101 C SER A 9 -4.232 -2.560 -1.769 1.00 0.00 C ATOM 102 O SER A 9 -5.160 -1.912 -1.275 1.00 0.00 O ATOM 103 CB SER A 9 -4.983 -4.727 -2.782 1.00 0.00 C ATOM 104 OG SER A 9 -6.374 -4.487 -2.644 1.00 0.00 O ATOM 0 H SER A 9 -5.730 -4.667 -0.345 1.00 0.00 H new ATOM 0 HA SER A 9 -3.151 -4.400 -1.704 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.637 -4.332 -3.737 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.797 -5.801 -2.795 1.00 0.00 H new ATOM 0 HG SER A 9 -6.854 -4.909 -3.387 1.00 0.00 H new ATOM 110 N CYS A 10 -3.216 -2.007 -2.437 1.00 0.00 N ATOM 111 CA CYS A 10 -3.101 -0.563 -2.643 1.00 0.00 C ATOM 112 C CYS A 10 -2.765 -0.244 -4.099 1.00 0.00 C ATOM 113 O CYS A 10 -1.823 -0.809 -4.664 1.00 0.00 O ATOM 114 CB CYS A 10 -2.026 0.013 -1.713 1.00 0.00 C ATOM 115 SG CYS A 10 -0.485 -0.964 -1.673 1.00 0.00 S ATOM 0 H CYS A 10 -2.454 -2.546 -2.848 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.061 -0.104 -2.408 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.792 1.030 -2.029 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.430 0.078 -0.703 1.00 0.00 H new ATOM 120 N ASN A 11 -3.554 0.658 -4.696 1.00 0.00 N ATOM 121 CA ASN A 11 -3.355 1.077 -6.085 1.00 0.00 C ATOM 122 C ASN A 11 -2.623 2.414 -6.147 1.00 0.00 C ATOM 123 O ASN A 11 -3.120 3.430 -5.650 1.00 0.00 O ATOM 124 CB ASN A 11 -4.695 1.171 -6.819 1.00 0.00 C ATOM 125 CG ASN A 11 -5.029 -0.097 -7.578 1.00 0.00 C ATOM 126 OD1 ASN A 11 -5.693 -0.992 -7.056 1.00 0.00 O ATOM 127 ND2 ASN A 11 -4.562 -0.179 -8.819 1.00 0.00 N ATOM 0 H ASN A 11 -4.341 1.113 -4.233 1.00 0.00 H new ATOM 0 HA ASN A 11 -2.741 0.324 -6.580 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.486 1.379 -6.099 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -4.667 2.010 -7.514 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -4.750 -1.009 -9.381 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -4.016 0.589 -9.210 1.00 0.00 H new ATOM 134 N VAL A 12 -1.450 2.407 -6.798 1.00 0.00 N ATOM 135 CA VAL A 12 -0.600 3.610 -6.929 1.00 0.00 C ATOM 136 C VAL A 12 -1.180 4.658 -7.909 1.00 0.00 C ATOM 137 O VAL A 12 -0.503 5.633 -8.256 1.00 0.00 O ATOM 138 CB VAL A 12 0.861 3.243 -7.355 1.00 0.00 C ATOM 139 CG1 VAL A 12 1.555 2.429 -6.270 1.00 0.00 C ATOM 140 CG2 VAL A 12 0.906 2.489 -8.688 1.00 0.00 C ATOM 0 H VAL A 12 -1.062 1.577 -7.247 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.580 4.060 -5.937 1.00 0.00 H new ATOM 0 HB VAL A 12 1.394 4.184 -7.491 1.00 0.00 H new ATOM 0 HG11 VAL A 12 2.568 2.186 -6.589 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.594 3.010 -5.348 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.999 1.508 -6.095 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.941 2.257 -8.940 1.00 0.00 H new ATOM 0 HG22 VAL A 12 0.337 1.563 -8.602 1.00 0.00 H new ATOM 0 HG23 VAL A 12 0.472 3.110 -9.472 1.00 0.00 H new ATOM 150 N GLN A 13 -2.434 4.456 -8.328 1.00 0.00 N ATOM 151 CA GLN A 13 -3.095 5.362 -9.263 1.00 0.00 C ATOM 152 C GLN A 13 -4.119 6.260 -8.555 1.00 0.00 C ATOM 153 O GLN A 13 -4.363 7.387 -8.996 1.00 0.00 O ATOM 154 CB GLN A 13 -3.778 4.546 -10.374 1.00 0.00 C ATOM 155 CG GLN A 13 -3.943 5.289 -11.699 1.00 0.00 C ATOM 156 CD GLN A 13 -2.664 5.332 -12.519 1.00 0.00 C ATOM 157 OE1 GLN A 13 -1.859 6.254 -12.387 1.00 0.00 O ATOM 158 NE2 GLN A 13 -2.474 4.332 -13.371 1.00 0.00 N ATOM 0 H GLN A 13 -3.010 3.669 -8.031 1.00 0.00 H new ATOM 0 HA GLN A 13 -2.338 6.013 -9.699 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -3.198 3.640 -10.550 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -4.761 4.232 -10.024 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -4.727 4.808 -12.284 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -4.274 6.308 -11.499 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -3.168 3.588 -13.448 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -1.634 4.307 -13.949 1.00 0.00 H new ATOM 167 N PHE A 14 -4.713 5.756 -7.458 1.00 0.00 N ATOM 168 CA PHE A 14 -5.734 6.509 -6.703 1.00 0.00 C ATOM 169 C PHE A 14 -5.742 6.168 -5.207 1.00 0.00 C ATOM 170 O PHE A 14 -6.145 7.004 -4.391 1.00 0.00 O ATOM 171 CB PHE A 14 -7.143 6.260 -7.288 1.00 0.00 C ATOM 172 CG PHE A 14 -7.352 4.856 -7.793 1.00 0.00 C ATOM 173 CD1 PHE A 14 -7.789 3.854 -6.943 1.00 0.00 C ATOM 174 CD2 PHE A 14 -7.081 4.541 -9.114 1.00 0.00 C ATOM 175 CE1 PHE A 14 -7.949 2.562 -7.401 1.00 0.00 C ATOM 176 CE2 PHE A 14 -7.245 3.252 -9.579 1.00 0.00 C ATOM 177 CZ PHE A 14 -7.676 2.261 -8.721 1.00 0.00 C ATOM 0 H PHE A 14 -4.505 4.834 -7.075 1.00 0.00 H new ATOM 0 HA PHE A 14 -5.469 7.561 -6.803 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -7.888 6.475 -6.522 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -7.316 6.960 -8.106 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -8.007 4.086 -5.911 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -6.738 5.312 -9.788 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -8.287 1.788 -6.728 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -7.036 3.019 -10.613 1.00 0.00 H new ATOM 0 HZ PHE A 14 -7.800 1.250 -9.081 1.00 0.00 H new ATOM 187 N TYR A 15 -5.301 4.953 -4.847 1.00 0.00 N ATOM 188 CA TYR A 15 -5.298 4.526 -3.444 1.00 0.00 C ATOM 189 C TYR A 15 -3.895 4.062 -2.991 1.00 0.00 C ATOM 190 O TYR A 15 -3.573 2.872 -3.087 1.00 0.00 O ATOM 191 CB TYR A 15 -6.339 3.411 -3.238 1.00 0.00 C ATOM 192 CG TYR A 15 -6.868 3.302 -1.821 1.00 0.00 C ATOM 193 CD1 TYR A 15 -7.886 4.137 -1.371 1.00 0.00 C ATOM 194 CD2 TYR A 15 -6.354 2.362 -0.938 1.00 0.00 C ATOM 195 CE1 TYR A 15 -8.374 4.037 -0.082 1.00 0.00 C ATOM 196 CE2 TYR A 15 -6.838 2.256 0.353 1.00 0.00 C ATOM 197 CZ TYR A 15 -7.847 3.095 0.775 1.00 0.00 C ATOM 198 OH TYR A 15 -8.330 2.992 2.059 1.00 0.00 O ATOM 0 H TYR A 15 -4.946 4.257 -5.502 1.00 0.00 H new ATOM 0 HA TYR A 15 -5.566 5.383 -2.825 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -7.177 3.584 -3.913 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -5.893 2.457 -3.521 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -8.302 4.876 -2.040 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -5.563 1.703 -1.265 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -9.164 4.693 0.252 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -6.427 1.519 1.028 1.00 0.00 H new ATOM 0 HH TYR A 15 -7.852 2.279 2.532 1.00 0.00 H new ATOM 208 N PRO A 16 -3.022 4.999 -2.506 1.00 0.00 N ATOM 209 CA PRO A 16 -1.667 4.647 -2.040 1.00 0.00 C ATOM 210 C PRO A 16 -1.667 4.014 -0.636 1.00 0.00 C ATOM 211 O PRO A 16 -2.718 3.919 0.004 1.00 0.00 O ATOM 212 CB PRO A 16 -0.938 5.998 -2.041 1.00 0.00 C ATOM 213 CG PRO A 16 -1.998 7.030 -1.832 1.00 0.00 C ATOM 214 CD PRO A 16 -3.274 6.463 -2.404 1.00 0.00 C ATOM 0 HA PRO A 16 -1.196 3.895 -2.673 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -0.190 6.040 -1.250 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -0.415 6.160 -2.983 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -2.116 7.255 -0.772 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -1.733 7.963 -2.328 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -4.126 6.674 -1.758 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -3.498 6.896 -3.379 1.00 0.00 H new ATOM 222 N CYS A 17 -0.483 3.582 -0.174 1.00 0.00 N ATOM 223 CA CYS A 17 -0.337 2.962 1.149 1.00 0.00 C ATOM 224 C CYS A 17 -0.070 4.025 2.222 1.00 0.00 C ATOM 225 O CYS A 17 0.346 5.143 1.903 1.00 0.00 O ATOM 226 CB CYS A 17 0.796 1.931 1.125 1.00 0.00 C ATOM 227 SG CYS A 17 0.704 0.695 2.462 1.00 0.00 S ATOM 0 H CYS A 17 0.388 3.652 -0.700 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.270 2.455 1.398 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.783 1.414 0.165 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.750 2.454 1.193 1.00 0.00 H new ATOM 232 N CYS A 18 -0.310 3.664 3.493 1.00 0.00 N ATOM 233 CA CYS A 18 -0.115 4.583 4.623 1.00 0.00 C ATOM 234 C CYS A 18 1.370 4.684 5.038 1.00 0.00 C ATOM 235 O CYS A 18 1.923 3.728 5.595 1.00 0.00 O ATOM 236 CB CYS A 18 -0.968 4.141 5.818 1.00 0.00 C ATOM 237 SG CYS A 18 -2.763 4.158 5.501 1.00 0.00 S ATOM 0 H CYS A 18 -0.641 2.738 3.763 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.433 5.574 4.297 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.671 3.133 6.109 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.754 4.793 6.664 1.00 0.00 H new ATOM 242 N PRO A 19 2.046 5.843 4.756 1.00 0.00 N ATOM 243 CA PRO A 19 3.459 6.044 5.124 1.00 0.00 C ATOM 244 C PRO A 19 3.639 6.515 6.580 1.00 0.00 C ATOM 245 O PRO A 19 2.653 6.728 7.293 1.00 0.00 O ATOM 246 CB PRO A 19 3.913 7.120 4.129 1.00 0.00 C ATOM 247 CG PRO A 19 2.695 7.932 3.829 1.00 0.00 C ATOM 248 CD PRO A 19 1.501 7.026 4.031 1.00 0.00 C ATOM 0 HA PRO A 19 4.037 5.121 5.074 1.00 0.00 H new ATOM 0 HB2 PRO A 19 4.702 7.740 4.555 1.00 0.00 H new ATOM 0 HB3 PRO A 19 4.317 6.670 3.222 1.00 0.00 H new ATOM 0 HG2 PRO A 19 2.637 8.799 4.487 1.00 0.00 H new ATOM 0 HG3 PRO A 19 2.725 8.309 2.807 1.00 0.00 H new ATOM 0 HD2 PRO A 19 0.721 7.521 4.610 1.00 0.00 H new ATOM 0 HD3 PRO A 19 1.057 6.737 3.078 1.00 0.00 H new ATOM 256 N GLY A 20 4.901 6.671 7.002 1.00 0.00 N ATOM 257 CA GLY A 20 5.197 7.116 8.358 1.00 0.00 C ATOM 258 C GLY A 20 5.572 5.975 9.287 1.00 0.00 C ATOM 259 O GLY A 20 6.484 6.115 10.107 1.00 0.00 O ATOM 0 H GLY A 20 5.723 6.496 6.424 1.00 0.00 H new ATOM 0 HA2 GLY A 20 6.014 7.837 8.328 1.00 0.00 H new ATOM 0 HA3 GLY A 20 4.328 7.636 8.762 1.00 0.00 H new ATOM 263 N LEU A 21 4.863 4.846 9.156 1.00 0.00 N ATOM 264 CA LEU A 21 5.110 3.661 9.986 1.00 0.00 C ATOM 265 C LEU A 21 6.168 2.747 9.361 1.00 0.00 C ATOM 266 O LEU A 21 7.000 2.178 10.074 1.00 0.00 O ATOM 267 CB LEU A 21 3.805 2.877 10.200 1.00 0.00 C ATOM 268 CG LEU A 21 2.727 3.593 11.026 1.00 0.00 C ATOM 269 CD1 LEU A 21 1.342 3.133 10.601 1.00 0.00 C ATOM 270 CD2 LEU A 21 2.932 3.344 12.516 1.00 0.00 C ATOM 0 H LEU A 21 4.109 4.729 8.479 1.00 0.00 H new ATOM 0 HA LEU A 21 5.487 4.006 10.949 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.386 2.632 9.224 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.046 1.934 10.690 1.00 0.00 H new ATOM 0 HG LEU A 21 2.813 4.664 10.842 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.589 3.650 11.196 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.191 3.361 9.546 1.00 0.00 H new ATOM 0 HD13 LEU A 21 1.252 2.058 10.756 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.157 3.861 13.081 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.876 2.274 12.717 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.911 3.719 12.816 1.00 0.00 H new ATOM 282 N GLY A 22 6.125 2.617 8.029 1.00 0.00 N ATOM 283 CA GLY A 22 7.077 1.779 7.315 1.00 0.00 C ATOM 284 C GLY A 22 6.399 0.720 6.468 1.00 0.00 C ATOM 285 O GLY A 22 6.730 -0.465 6.570 1.00 0.00 O ATOM 0 H GLY A 22 5.441 3.082 7.432 1.00 0.00 H new ATOM 0 HA2 GLY A 22 7.700 2.406 6.677 1.00 0.00 H new ATOM 0 HA3 GLY A 22 7.740 1.296 8.033 1.00 0.00 H new ATOM 289 N LEU A 23 5.450 1.154 5.632 1.00 0.00 N ATOM 290 CA LEU A 23 4.710 0.246 4.754 1.00 0.00 C ATOM 291 C LEU A 23 4.996 0.554 3.289 1.00 0.00 C ATOM 292 O LEU A 23 5.255 1.706 2.928 1.00 0.00 O ATOM 293 CB LEU A 23 3.198 0.340 5.023 1.00 0.00 C ATOM 294 CG LEU A 23 2.739 -0.044 6.440 1.00 0.00 C ATOM 295 CD1 LEU A 23 1.372 0.554 6.731 1.00 0.00 C ATOM 296 CD2 LEU A 23 2.690 -1.559 6.611 1.00 0.00 C ATOM 0 H LEU A 23 5.177 2.133 5.546 1.00 0.00 H new ATOM 0 HA LEU A 23 5.043 -0.770 4.969 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.877 1.362 4.823 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.682 -0.302 4.309 1.00 0.00 H new ATOM 0 HG LEU A 23 3.464 0.357 7.148 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.059 0.274 7.737 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.427 1.640 6.657 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.649 0.177 6.008 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.362 -1.801 7.622 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.990 -1.984 5.891 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.683 -1.977 6.442 1.00 0.00 H new ATOM 308 N THR A 24 4.944 -0.488 2.454 1.00 0.00 N ATOM 309 CA THR A 24 5.200 -0.352 1.017 1.00 0.00 C ATOM 310 C THR A 24 4.217 -1.198 0.194 1.00 0.00 C ATOM 311 O THR A 24 3.688 -2.200 0.685 1.00 0.00 O ATOM 312 CB THR A 24 6.675 -0.723 0.659 1.00 0.00 C ATOM 313 OG1 THR A 24 6.910 -0.529 -0.743 1.00 0.00 O ATOM 314 CG2 THR A 24 7.031 -2.166 1.037 1.00 0.00 C ATOM 0 H THR A 24 4.726 -1.439 2.750 1.00 0.00 H new ATOM 0 HA THR A 24 5.046 0.696 0.761 1.00 0.00 H new ATOM 0 HB THR A 24 7.314 -0.061 1.244 1.00 0.00 H new ATOM 0 HG1 THR A 24 7.838 -0.763 -0.955 1.00 0.00 H new ATOM 0 HG21 THR A 24 8.067 -2.368 0.765 1.00 0.00 H new ATOM 0 HG22 THR A 24 6.904 -2.303 2.111 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.375 -2.854 0.504 1.00 0.00 H new ATOM 322 N CYS A 25 3.989 -0.775 -1.055 1.00 0.00 N ATOM 323 CA CYS A 25 3.090 -1.474 -1.969 1.00 0.00 C ATOM 324 C CYS A 25 3.878 -2.398 -2.899 1.00 0.00 C ATOM 325 O CYS A 25 4.786 -1.948 -3.607 1.00 0.00 O ATOM 326 CB CYS A 25 2.288 -0.460 -2.790 1.00 0.00 C ATOM 327 SG CYS A 25 0.993 0.415 -1.850 1.00 0.00 S ATOM 0 H CYS A 25 4.422 0.057 -1.455 1.00 0.00 H new ATOM 0 HA CYS A 25 2.402 -2.082 -1.382 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.975 0.275 -3.209 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.824 -0.977 -3.630 1.00 0.00 H new ATOM 332 N ILE A 26 3.527 -3.688 -2.883 1.00 0.00 N ATOM 333 CA ILE A 26 4.199 -4.688 -3.721 1.00 0.00 C ATOM 334 C ILE A 26 3.161 -5.480 -4.548 1.00 0.00 C ATOM 335 O ILE A 26 2.258 -6.088 -3.967 1.00 0.00 O ATOM 336 CB ILE A 26 5.073 -5.664 -2.868 1.00 0.00 C ATOM 337 CG1 ILE A 26 6.089 -4.876 -2.020 1.00 0.00 C ATOM 338 CG2 ILE A 26 5.810 -6.675 -3.756 1.00 0.00 C ATOM 339 CD1 ILE A 26 6.419 -5.521 -0.687 1.00 0.00 C ATOM 0 H ILE A 26 2.781 -4.065 -2.299 1.00 0.00 H new ATOM 0 HA ILE A 26 4.865 -4.156 -4.400 1.00 0.00 H new ATOM 0 HB ILE A 26 4.403 -6.214 -2.207 1.00 0.00 H new ATOM 0 HG12 ILE A 26 7.009 -4.759 -2.592 1.00 0.00 H new ATOM 0 HG13 ILE A 26 5.696 -3.875 -1.839 1.00 0.00 H new ATOM 0 HG21 ILE A 26 6.409 -7.339 -3.132 1.00 0.00 H new ATOM 0 HG22 ILE A 26 5.084 -7.262 -4.318 1.00 0.00 H new ATOM 0 HG23 ILE A 26 6.462 -6.143 -4.449 1.00 0.00 H new ATOM 0 HD11 ILE A 26 7.141 -4.903 -0.153 1.00 0.00 H new ATOM 0 HD12 ILE A 26 5.510 -5.613 -0.093 1.00 0.00 H new ATOM 0 HD13 ILE A 26 6.844 -6.510 -0.857 1.00 0.00 H new ATOM 351 N PRO A 27 3.277 -5.493 -5.917 1.00 0.00 N ATOM 352 CA PRO A 27 4.338 -4.798 -6.679 1.00 0.00 C ATOM 353 C PRO A 27 4.108 -3.285 -6.765 1.00 0.00 C ATOM 354 O PRO A 27 5.053 -2.501 -6.640 1.00 0.00 O ATOM 355 CB PRO A 27 4.265 -5.424 -8.084 1.00 0.00 C ATOM 356 CG PRO A 27 3.216 -6.490 -8.025 1.00 0.00 C ATOM 357 CD PRO A 27 2.356 -6.192 -6.831 1.00 0.00 C ATOM 0 HA PRO A 27 5.309 -4.916 -6.198 1.00 0.00 H new ATOM 0 HB2 PRO A 27 4.011 -4.671 -8.830 1.00 0.00 H new ATOM 0 HB3 PRO A 27 5.229 -5.845 -8.371 1.00 0.00 H new ATOM 0 HG2 PRO A 27 2.620 -6.496 -8.938 1.00 0.00 H new ATOM 0 HG3 PRO A 27 3.672 -7.476 -7.936 1.00 0.00 H new ATOM 0 HD2 PRO A 27 1.502 -5.569 -7.096 1.00 0.00 H new ATOM 0 HD3 PRO A 27 1.959 -7.103 -6.383 1.00 0.00 H new ATOM 365 N GLY A 28 2.842 -2.892 -6.979 1.00 0.00 N ATOM 366 CA GLY A 28 2.487 -1.484 -7.081 1.00 0.00 C ATOM 367 C GLY A 28 2.558 -0.957 -8.505 1.00 0.00 C ATOM 368 O GLY A 28 2.897 0.209 -8.717 1.00 0.00 O ATOM 0 H GLY A 28 2.056 -3.534 -7.083 1.00 0.00 H new ATOM 0 HA2 GLY A 28 1.477 -1.340 -6.696 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.155 -0.899 -6.449 1.00 0.00 H new ATOM 372 N ASN A 29 2.250 -1.826 -9.481 1.00 0.00 N ATOM 373 CA ASN A 29 2.273 -1.450 -10.899 1.00 0.00 C ATOM 374 C ASN A 29 1.149 -2.162 -11.688 1.00 0.00 C ATOM 375 O ASN A 29 1.404 -3.171 -12.358 1.00 0.00 O ATOM 376 CB ASN A 29 3.659 -1.721 -11.533 1.00 0.00 C ATOM 377 CG ASN A 29 4.234 -3.094 -11.204 1.00 0.00 C ATOM 378 OD1 ASN A 29 4.901 -3.270 -10.184 1.00 0.00 O ATOM 379 ND2 ASN A 29 3.982 -4.067 -12.071 1.00 0.00 N ATOM 0 H ASN A 29 1.982 -2.795 -9.311 1.00 0.00 H new ATOM 0 HA ASN A 29 2.089 -0.377 -10.955 1.00 0.00 H new ATOM 0 HB2 ASN A 29 3.577 -1.623 -12.615 1.00 0.00 H new ATOM 0 HB3 ASN A 29 4.358 -0.956 -11.195 1.00 0.00 H new ATOM 0 HD21 ASN A 29 4.346 -5.005 -11.905 1.00 0.00 H new ATOM 0 HD22 ASN A 29 3.424 -3.876 -12.904 1.00 0.00 H new ATOM 386 N PRO A 30 -0.127 -1.670 -11.607 1.00 0.00 N ATOM 387 CA PRO A 30 -0.525 -0.494 -10.806 1.00 0.00 C ATOM 388 C PRO A 30 -0.942 -0.840 -9.364 1.00 0.00 C ATOM 389 O PRO A 30 -0.835 -0.003 -8.461 1.00 0.00 O ATOM 390 CB PRO A 30 -1.718 0.054 -11.595 1.00 0.00 C ATOM 391 CG PRO A 30 -2.316 -1.116 -12.325 1.00 0.00 C ATOM 392 CD PRO A 30 -1.286 -2.227 -12.342 1.00 0.00 C ATOM 0 HA PRO A 30 0.300 0.207 -10.678 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -2.449 0.510 -10.927 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -1.399 0.827 -12.295 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -3.229 -1.449 -11.831 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -2.589 -0.833 -13.341 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -1.666 -3.128 -11.860 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -1.015 -2.501 -13.361 1.00 0.00 H new ATOM 400 N ASP A 31 -1.422 -2.076 -9.173 1.00 0.00 N ATOM 401 CA ASP A 31 -1.875 -2.555 -7.861 1.00 0.00 C ATOM 402 C ASP A 31 -0.742 -3.217 -7.071 1.00 0.00 C ATOM 403 O ASP A 31 0.210 -3.746 -7.654 1.00 0.00 O ATOM 404 CB ASP A 31 -3.065 -3.526 -8.016 1.00 0.00 C ATOM 405 CG ASP A 31 -2.808 -4.668 -8.994 1.00 0.00 C ATOM 406 OD1 ASP A 31 -2.312 -5.727 -8.553 1.00 0.00 O ATOM 407 OD2 ASP A 31 -3.103 -4.499 -10.195 1.00 0.00 O ATOM 0 H ASP A 31 -1.507 -2.767 -9.918 1.00 0.00 H new ATOM 0 HA ASP A 31 -2.204 -1.684 -7.294 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -3.309 -3.945 -7.040 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -3.938 -2.965 -8.349 1.00 0.00 H new ATOM 412 N GLY A 32 -0.862 -3.166 -5.740 1.00 0.00 N ATOM 413 CA GLY A 32 0.134 -3.761 -4.862 1.00 0.00 C ATOM 414 C GLY A 32 -0.436 -4.151 -3.512 1.00 0.00 C ATOM 415 O GLY A 32 -1.648 -4.070 -3.295 1.00 0.00 O ATOM 0 H GLY A 32 -1.639 -2.718 -5.254 1.00 0.00 H new ATOM 0 HA2 GLY A 32 0.556 -4.644 -5.343 1.00 0.00 H new ATOM 0 HA3 GLY A 32 0.952 -3.056 -4.717 1.00 0.00 H new ATOM 419 N THR A 33 0.448 -4.587 -2.612 1.00 0.00 N ATOM 420 CA THR A 33 0.058 -4.992 -1.262 1.00 0.00 C ATOM 421 C THR A 33 0.856 -4.200 -0.231 1.00 0.00 C ATOM 422 O THR A 33 2.037 -3.910 -0.445 1.00 0.00 O ATOM 423 CB THR A 33 0.276 -6.509 -1.031 1.00 0.00 C ATOM 424 OG1 THR A 33 0.103 -7.230 -2.259 1.00 0.00 O ATOM 425 CG2 THR A 33 -0.697 -7.058 0.009 1.00 0.00 C ATOM 0 H THR A 33 1.448 -4.669 -2.798 1.00 0.00 H new ATOM 0 HA THR A 33 -1.006 -4.783 -1.150 1.00 0.00 H new ATOM 0 HB THR A 33 1.294 -6.641 -0.664 1.00 0.00 H new ATOM 0 HG1 THR A 33 0.845 -7.025 -2.866 1.00 0.00 H new ATOM 0 HG21 THR A 33 -0.518 -8.124 0.148 1.00 0.00 H new ATOM 0 HG22 THR A 33 -0.549 -6.539 0.956 1.00 0.00 H new ATOM 0 HG23 THR A 33 -1.720 -6.904 -0.333 1.00 0.00 H new ATOM 433 N CYS A 34 0.204 -3.858 0.886 1.00 0.00 N ATOM 434 CA CYS A 34 0.847 -3.093 1.956 1.00 0.00 C ATOM 435 C CYS A 34 1.553 -4.010 2.959 1.00 0.00 C ATOM 436 O CYS A 34 0.907 -4.752 3.712 1.00 0.00 O ATOM 437 CB CYS A 34 -0.178 -2.204 2.668 1.00 0.00 C ATOM 438 SG CYS A 34 -0.608 -0.686 1.756 1.00 0.00 S ATOM 0 H CYS A 34 -0.769 -4.100 1.071 1.00 0.00 H new ATOM 0 HA CYS A 34 1.606 -2.458 1.500 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.086 -2.781 2.840 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.214 -1.928 3.647 1.00 0.00 H new ATOM 443 N TYR A 35 2.890 -3.954 2.940 1.00 0.00 N ATOM 444 CA TYR A 35 3.729 -4.753 3.835 1.00 0.00 C ATOM 445 C TYR A 35 4.679 -3.855 4.630 1.00 0.00 C ATOM 446 O TYR A 35 4.958 -2.723 4.222 1.00 0.00 O ATOM 447 CB TYR A 35 4.534 -5.791 3.038 1.00 0.00 C ATOM 448 CG TYR A 35 3.760 -7.047 2.680 1.00 0.00 C ATOM 449 CD1 TYR A 35 3.468 -8.008 3.645 1.00 0.00 C ATOM 450 CD2 TYR A 35 3.331 -7.277 1.378 1.00 0.00 C ATOM 451 CE1 TYR A 35 2.770 -9.156 3.322 1.00 0.00 C ATOM 452 CE2 TYR A 35 2.633 -8.425 1.049 1.00 0.00 C ATOM 453 CZ TYR A 35 2.355 -9.359 2.023 1.00 0.00 C ATOM 454 OH TYR A 35 1.662 -10.502 1.698 1.00 0.00 O ATOM 0 H TYR A 35 3.417 -3.355 2.305 1.00 0.00 H new ATOM 0 HA TYR A 35 3.075 -5.276 4.533 1.00 0.00 H new ATOM 0 HB2 TYR A 35 4.893 -5.327 2.120 1.00 0.00 H new ATOM 0 HB3 TYR A 35 5.413 -6.074 3.617 1.00 0.00 H new ATOM 0 HD1 TYR A 35 3.793 -7.853 4.663 1.00 0.00 H new ATOM 0 HD2 TYR A 35 3.546 -6.548 0.611 1.00 0.00 H new ATOM 0 HE1 TYR A 35 2.551 -9.890 4.083 1.00 0.00 H new ATOM 0 HE2 TYR A 35 2.307 -8.589 0.032 1.00 0.00 H new ATOM 0 HH TYR A 35 1.442 -10.491 0.743 1.00 0.00 H new ATOM 464 N TYR A 36 5.174 -4.373 5.762 1.00 0.00 N ATOM 465 CA TYR A 36 6.093 -3.629 6.627 1.00 0.00 C ATOM 466 C TYR A 36 7.550 -3.942 6.276 1.00 0.00 C ATOM 467 O TYR A 36 7.909 -5.105 6.066 1.00 0.00 O ATOM 468 CB TYR A 36 5.820 -3.969 8.098 1.00 0.00 C ATOM 469 CG TYR A 36 6.275 -2.903 9.074 1.00 0.00 C ATOM 470 CD1 TYR A 36 5.427 -1.868 9.447 1.00 0.00 C ATOM 471 CD2 TYR A 36 7.551 -2.935 9.623 1.00 0.00 C ATOM 472 CE1 TYR A 36 5.838 -0.894 10.337 1.00 0.00 C ATOM 473 CE2 TYR A 36 7.969 -1.966 10.514 1.00 0.00 C ATOM 474 CZ TYR A 36 7.109 -0.948 10.868 1.00 0.00 C ATOM 475 OH TYR A 36 7.522 0.020 11.755 1.00 0.00 O ATOM 0 H TYR A 36 4.951 -5.309 6.099 1.00 0.00 H new ATOM 0 HA TYR A 36 5.926 -2.564 6.468 1.00 0.00 H new ATOM 0 HB2 TYR A 36 4.751 -4.134 8.229 1.00 0.00 H new ATOM 0 HB3 TYR A 36 6.319 -4.907 8.342 1.00 0.00 H new ATOM 0 HD1 TYR A 36 4.430 -1.824 9.035 1.00 0.00 H new ATOM 0 HD2 TYR A 36 8.227 -3.731 9.348 1.00 0.00 H new ATOM 0 HE1 TYR A 36 5.167 -0.095 10.615 1.00 0.00 H new ATOM 0 HE2 TYR A 36 8.964 -2.005 10.931 1.00 0.00 H new ATOM 0 HH TYR A 36 7.419 0.904 11.345 1.00 0.00 H new ATOM 485 N LEU A 37 8.374 -2.890 6.217 1.00 0.00 N ATOM 486 CA LEU A 37 9.795 -3.027 5.899 1.00 0.00 C ATOM 487 C LEU A 37 10.644 -2.994 7.170 1.00 0.00 C ATOM 488 O LEU A 37 11.343 -3.994 7.437 1.00 0.00 O ATOM 489 CB LEU A 37 10.240 -1.917 4.933 1.00 0.00 C ATOM 490 CG LEU A 37 9.743 -2.054 3.489 1.00 0.00 C ATOM 491 CD1 LEU A 37 9.662 -0.687 2.829 1.00 0.00 C ATOM 492 CD2 LEU A 37 10.656 -2.974 2.684 1.00 0.00 C ATOM 493 OXT LEU A 37 10.595 -1.975 7.894 1.00 0.00 O ATOM 0 H LEU A 37 8.076 -1.929 6.387 1.00 0.00 H new ATOM 0 HA LEU A 37 9.941 -3.992 5.414 1.00 0.00 H new ATOM 0 HB2 LEU A 37 9.898 -0.960 5.326 1.00 0.00 H new ATOM 0 HB3 LEU A 37 11.329 -1.886 4.921 1.00 0.00 H new ATOM 0 HG LEU A 37 8.747 -2.496 3.512 1.00 0.00 H new ATOM 0 HD11 LEU A 37 9.308 -0.798 1.804 1.00 0.00 H new ATOM 0 HD12 LEU A 37 8.970 -0.055 3.385 1.00 0.00 H new ATOM 0 HD13 LEU A 37 10.650 -0.227 2.824 1.00 0.00 H new ATOM 0 HD21 LEU A 37 10.282 -3.055 1.663 1.00 0.00 H new ATOM 0 HD22 LEU A 37 11.665 -2.563 2.669 1.00 0.00 H new ATOM 0 HD23 LEU A 37 10.673 -3.962 3.144 1.00 0.00 H new TER 505 LEU A 37