USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 243 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 Single : A 3 ASN : amide:sc= 0.442 K(o=0.44,f=-6.5!) USER MOD Single : A 5 GLN : amide:sc= -0.385 X(o=-0.38,f=-0.38) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 69:sc= 0.729 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=-0.014) USER MOD Single : A 14 GLN : amide:sc= -0.0135 K(o=-0.014,f=-0.75) USER MOD Single : A 15 HIS : no HE2:sc= -0.301 X(o=-0.3,f=-0.26) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= -0.0508 USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 23 N ASN A 3 10.530 -3.014 0.783 1.00 0.00 N ATOM 24 CA ASN A 3 10.445 -3.945 -0.336 1.00 0.00 C ATOM 25 C ASN A 3 9.053 -3.874 -0.958 1.00 0.00 C ATOM 26 O ASN A 3 8.064 -3.781 -0.239 1.00 0.00 O ATOM 27 CB ASN A 3 10.773 -5.364 0.154 1.00 0.00 C ATOM 28 CG ASN A 3 10.620 -6.430 -0.916 1.00 0.00 C ATOM 29 OD1 ASN A 3 9.509 -6.770 -1.314 1.00 0.00 O ATOM 30 ND2 ASN A 3 11.736 -6.969 -1.384 1.00 0.00 N ATOM 0 HA ASN A 3 11.170 -3.675 -1.104 1.00 0.00 H new ATOM 0 HB2 ASN A 3 11.797 -5.382 0.528 1.00 0.00 H new ATOM 0 HB3 ASN A 3 10.122 -5.608 0.993 1.00 0.00 H new ATOM 0 HD21 ASN A 3 11.691 -7.693 -2.101 1.00 0.00 H new ATOM 0 HD22 ASN A 3 12.640 -6.659 -1.028 1.00 0.00 H new ATOM 37 N PHE A 4 8.986 -3.896 -2.284 1.00 0.00 N ATOM 38 CA PHE A 4 7.713 -3.810 -3.005 1.00 0.00 C ATOM 39 C PHE A 4 6.739 -4.918 -2.607 1.00 0.00 C ATOM 40 O PHE A 4 5.618 -4.641 -2.180 1.00 0.00 O ATOM 41 CB PHE A 4 7.967 -3.856 -4.517 1.00 0.00 C ATOM 42 CG PHE A 4 6.721 -4.001 -5.347 1.00 0.00 C ATOM 43 CD1 PHE A 4 5.653 -3.134 -5.184 1.00 0.00 C ATOM 44 CD2 PHE A 4 6.619 -5.014 -6.289 1.00 0.00 C ATOM 45 CE1 PHE A 4 4.509 -3.274 -5.944 1.00 0.00 C ATOM 46 CE2 PHE A 4 5.477 -5.157 -7.051 1.00 0.00 C ATOM 47 CZ PHE A 4 4.420 -4.286 -6.877 1.00 0.00 C ATOM 0 H PHE A 4 9.803 -3.973 -2.889 1.00 0.00 H new ATOM 0 HA PHE A 4 7.250 -2.861 -2.733 1.00 0.00 H new ATOM 0 HB2 PHE A 4 8.485 -2.944 -4.815 1.00 0.00 H new ATOM 0 HB3 PHE A 4 8.635 -4.688 -4.737 1.00 0.00 H new ATOM 0 HD1 PHE A 4 5.716 -2.340 -4.455 1.00 0.00 H new ATOM 0 HD2 PHE A 4 7.443 -5.699 -6.428 1.00 0.00 H new ATOM 0 HE1 PHE A 4 3.684 -2.591 -5.808 1.00 0.00 H new ATOM 0 HE2 PHE A 4 5.410 -5.949 -7.782 1.00 0.00 H new ATOM 0 HZ PHE A 4 3.525 -4.397 -7.471 1.00 0.00 H new ATOM 57 N GLN A 5 7.163 -6.162 -2.762 1.00 0.00 N ATOM 58 CA GLN A 5 6.320 -7.309 -2.438 1.00 0.00 C ATOM 59 C GLN A 5 5.928 -7.298 -0.962 1.00 0.00 C ATOM 60 O GLN A 5 4.784 -7.600 -0.610 1.00 0.00 O ATOM 61 CB GLN A 5 7.032 -8.614 -2.791 1.00 0.00 C ATOM 62 CG GLN A 5 6.077 -9.753 -3.101 1.00 0.00 C ATOM 63 CD GLN A 5 5.143 -9.422 -4.250 1.00 0.00 C ATOM 64 OE1 GLN A 5 5.587 -9.103 -5.354 1.00 0.00 O ATOM 65 NE2 GLN A 5 3.845 -9.488 -4.001 1.00 0.00 N ATOM 0 H GLN A 5 8.089 -6.407 -3.111 1.00 0.00 H new ATOM 0 HA GLN A 5 5.409 -7.238 -3.032 1.00 0.00 H new ATOM 0 HB2 GLN A 5 7.678 -8.446 -3.653 1.00 0.00 H new ATOM 0 HB3 GLN A 5 7.676 -8.905 -1.961 1.00 0.00 H new ATOM 0 HG2 GLN A 5 6.649 -10.648 -3.346 1.00 0.00 H new ATOM 0 HG3 GLN A 5 5.489 -9.984 -2.213 1.00 0.00 H new ATOM 0 HE21 GLN A 5 3.517 -9.756 -3.073 1.00 0.00 H new ATOM 0 HE22 GLN A 5 3.173 -9.271 -4.737 1.00 0.00 H new ATOM 74 N SER A 6 6.877 -6.934 -0.108 1.00 0.00 N ATOM 75 CA SER A 6 6.628 -6.860 1.325 1.00 0.00 C ATOM 76 C SER A 6 5.618 -5.749 1.614 1.00 0.00 C ATOM 77 O SER A 6 4.673 -5.936 2.382 1.00 0.00 O ATOM 78 CB SER A 6 7.939 -6.606 2.078 1.00 0.00 C ATOM 79 OG SER A 6 7.724 -6.485 3.475 1.00 0.00 O ATOM 0 H SER A 6 7.827 -6.685 -0.384 1.00 0.00 H new ATOM 0 HA SER A 6 6.216 -7.809 1.668 1.00 0.00 H new ATOM 0 HB2 SER A 6 8.634 -7.423 1.886 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.405 -5.696 1.701 1.00 0.00 H new ATOM 0 HG SER A 6 8.580 -6.325 3.925 1.00 0.00 H new ATOM 85 N CYS A 7 5.825 -4.603 0.973 1.00 0.00 N ATOM 86 CA CYS A 7 4.945 -3.452 1.126 1.00 0.00 C ATOM 87 C CYS A 7 3.530 -3.812 0.695 1.00 0.00 C ATOM 88 O CYS A 7 2.556 -3.462 1.366 1.00 0.00 O ATOM 89 CB CYS A 7 5.472 -2.277 0.295 1.00 0.00 C ATOM 90 SG CYS A 7 4.538 -0.727 0.492 1.00 0.00 S ATOM 0 H CYS A 7 6.605 -4.447 0.335 1.00 0.00 H new ATOM 0 HA CYS A 7 4.924 -3.159 2.176 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.512 -2.096 0.566 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.462 -2.560 -0.757 1.00 0.00 H new ATOM 95 N TRP A 8 3.428 -4.534 -0.421 1.00 0.00 N ATOM 96 CA TRP A 8 2.144 -4.966 -0.943 1.00 0.00 C ATOM 97 C TRP A 8 1.395 -5.766 0.111 1.00 0.00 C ATOM 98 O TRP A 8 0.228 -5.503 0.385 1.00 0.00 O ATOM 99 CB TRP A 8 2.346 -5.819 -2.198 1.00 0.00 C ATOM 100 CG TRP A 8 1.062 -6.217 -2.862 1.00 0.00 C ATOM 101 CD1 TRP A 8 0.360 -7.375 -2.678 1.00 0.00 C ATOM 102 CD2 TRP A 8 0.333 -5.458 -3.832 1.00 0.00 C ATOM 103 NE1 TRP A 8 -0.766 -7.372 -3.461 1.00 0.00 N ATOM 104 CE2 TRP A 8 -0.804 -6.208 -4.182 1.00 0.00 C ATOM 105 CE3 TRP A 8 0.531 -4.215 -4.434 1.00 0.00 C ATOM 106 CZ2 TRP A 8 -1.740 -5.753 -5.107 1.00 0.00 C ATOM 107 CZ3 TRP A 8 -0.396 -3.765 -5.352 1.00 0.00 C ATOM 108 CH2 TRP A 8 -1.519 -4.531 -5.682 1.00 0.00 C ATOM 0 H TRP A 8 4.228 -4.830 -0.980 1.00 0.00 H new ATOM 0 HA TRP A 8 1.557 -4.085 -1.204 1.00 0.00 H new ATOM 0 HB2 TRP A 8 2.958 -5.265 -2.910 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.902 -6.718 -1.931 1.00 0.00 H new ATOM 0 HD1 TRP A 8 0.650 -8.175 -2.013 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -1.462 -8.116 -3.500 1.00 0.00 H new ATOM 0 HE3 TRP A 8 1.394 -3.616 -4.186 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -2.608 -6.343 -5.361 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -0.252 -2.804 -5.824 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -2.226 -4.151 -6.405 1.00 0.00 H new ATOM 119 N ALA A 9 2.085 -6.731 0.706 1.00 0.00 N ATOM 120 CA ALA A 9 1.500 -7.572 1.740 1.00 0.00 C ATOM 121 C ALA A 9 1.082 -6.746 2.951 1.00 0.00 C ATOM 122 O ALA A 9 -0.004 -6.937 3.497 1.00 0.00 O ATOM 123 CB ALA A 9 2.482 -8.654 2.153 1.00 0.00 C ATOM 0 H ALA A 9 3.057 -6.951 0.487 1.00 0.00 H new ATOM 0 HA ALA A 9 0.606 -8.042 1.329 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.033 -9.277 2.927 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.729 -9.271 1.289 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.390 -8.192 2.540 1.00 0.00 H new ATOM 129 N THR A 10 1.949 -5.826 3.359 1.00 0.00 N ATOM 130 CA THR A 10 1.682 -4.963 4.503 1.00 0.00 C ATOM 131 C THR A 10 0.412 -4.133 4.287 1.00 0.00 C ATOM 132 O THR A 10 -0.493 -4.126 5.127 1.00 0.00 O ATOM 133 CB THR A 10 2.878 -4.023 4.756 1.00 0.00 C ATOM 134 OG1 THR A 10 4.069 -4.793 4.982 1.00 0.00 O ATOM 135 CG2 THR A 10 2.626 -3.115 5.951 1.00 0.00 C ATOM 0 H THR A 10 2.849 -5.658 2.910 1.00 0.00 H new ATOM 0 HA THR A 10 1.533 -5.602 5.373 1.00 0.00 H new ATOM 0 HB THR A 10 3.005 -3.399 3.871 1.00 0.00 H new ATOM 0 HG1 THR A 10 4.337 -5.234 4.149 1.00 0.00 H new ATOM 0 HG21 THR A 10 3.488 -2.465 6.102 1.00 0.00 H new ATOM 0 HG22 THR A 10 1.741 -2.507 5.765 1.00 0.00 H new ATOM 0 HG23 THR A 10 2.468 -3.722 6.842 1.00 0.00 H new ATOM 143 N CYS A 11 0.351 -3.445 3.157 1.00 0.00 N ATOM 144 CA CYS A 11 -0.797 -2.614 2.825 1.00 0.00 C ATOM 145 C CYS A 11 -2.047 -3.463 2.592 1.00 0.00 C ATOM 146 O CYS A 11 -3.152 -3.064 2.956 1.00 0.00 O ATOM 147 CB CYS A 11 -0.488 -1.773 1.589 1.00 0.00 C ATOM 148 SG CYS A 11 0.985 -0.715 1.760 1.00 0.00 S ATOM 0 H CYS A 11 1.087 -3.446 2.451 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.996 -1.953 3.668 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.348 -2.437 0.736 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.350 -1.144 1.365 1.00 0.00 H new ATOM 153 N GLN A 12 -1.858 -4.628 1.982 1.00 0.00 N ATOM 154 CA GLN A 12 -2.953 -5.547 1.682 1.00 0.00 C ATOM 155 C GLN A 12 -3.591 -6.086 2.959 1.00 0.00 C ATOM 156 O GLN A 12 -4.809 -6.241 3.039 1.00 0.00 O ATOM 157 CB GLN A 12 -2.430 -6.711 0.841 1.00 0.00 C ATOM 158 CG GLN A 12 -3.491 -7.710 0.422 1.00 0.00 C ATOM 159 CD GLN A 12 -2.883 -8.993 -0.102 1.00 0.00 C ATOM 160 OE1 GLN A 12 -2.205 -9.715 0.628 1.00 0.00 O ATOM 161 NE2 GLN A 12 -3.118 -9.287 -1.367 1.00 0.00 N ATOM 0 H GLN A 12 -0.943 -4.963 1.681 1.00 0.00 H new ATOM 0 HA GLN A 12 -3.714 -4.999 1.126 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -1.952 -6.311 -0.053 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -1.659 -7.234 1.407 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -4.135 -7.934 1.273 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -4.123 -7.267 -0.348 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -3.686 -8.662 -1.939 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -2.732 -10.140 -1.773 1.00 0.00 H new ATOM 170 N ALA A 13 -2.755 -6.393 3.940 1.00 0.00 N ATOM 171 CA ALA A 13 -3.226 -6.938 5.205 1.00 0.00 C ATOM 172 C ALA A 13 -3.961 -5.886 6.028 1.00 0.00 C ATOM 173 O ALA A 13 -5.047 -6.142 6.551 1.00 0.00 O ATOM 174 CB ALA A 13 -2.062 -7.511 5.999 1.00 0.00 C ATOM 0 H ALA A 13 -1.744 -6.273 3.884 1.00 0.00 H new ATOM 0 HA ALA A 13 -3.932 -7.738 4.981 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -2.429 -7.915 6.943 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.586 -8.306 5.425 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.336 -6.723 6.200 1.00 0.00 H new ATOM 180 N GLN A 14 -3.363 -4.709 6.150 1.00 0.00 N ATOM 181 CA GLN A 14 -3.961 -3.629 6.924 1.00 0.00 C ATOM 182 C GLN A 14 -5.221 -3.078 6.261 1.00 0.00 C ATOM 183 O GLN A 14 -6.266 -2.961 6.903 1.00 0.00 O ATOM 184 CB GLN A 14 -2.957 -2.495 7.139 1.00 0.00 C ATOM 185 CG GLN A 14 -2.158 -2.613 8.428 1.00 0.00 C ATOM 186 CD GLN A 14 -1.069 -3.668 8.376 1.00 0.00 C ATOM 187 OE1 GLN A 14 -1.339 -4.864 8.255 1.00 0.00 O ATOM 188 NE2 GLN A 14 0.174 -3.229 8.478 1.00 0.00 N ATOM 0 H GLN A 14 -2.466 -4.477 5.724 1.00 0.00 H new ATOM 0 HA GLN A 14 -4.243 -4.051 7.889 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -2.266 -2.470 6.296 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.492 -1.545 7.141 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.706 -1.647 8.654 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -2.839 -2.846 9.247 1.00 0.00 H new ATOM 0 HE21 GLN A 14 0.356 -2.230 8.577 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.951 -3.889 8.458 1.00 0.00 H new ATOM 197 N HIS A 15 -5.118 -2.722 4.990 1.00 0.00 N ATOM 198 CA HIS A 15 -6.248 -2.163 4.265 1.00 0.00 C ATOM 199 C HIS A 15 -7.174 -3.252 3.742 1.00 0.00 C ATOM 200 O HIS A 15 -6.722 -4.274 3.232 1.00 0.00 O ATOM 201 CB HIS A 15 -5.753 -1.263 3.133 1.00 0.00 C ATOM 202 CG HIS A 15 -4.899 -0.142 3.634 1.00 0.00 C ATOM 203 ND1 HIS A 15 -5.314 0.727 4.615 1.00 0.00 N ATOM 204 CD2 HIS A 15 -3.635 0.225 3.320 1.00 0.00 C ATOM 205 CE1 HIS A 15 -4.350 1.578 4.885 1.00 0.00 C ATOM 206 NE2 HIS A 15 -3.313 1.299 4.117 1.00 0.00 N ATOM 0 H HIS A 15 -4.264 -2.810 4.440 1.00 0.00 H new ATOM 0 HA HIS A 15 -6.831 -1.558 4.959 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -5.185 -1.859 2.419 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -6.609 -0.854 2.596 1.00 0.00 H new ATOM 0 HD1 HIS A 15 -6.230 0.713 5.064 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -2.998 -0.239 2.581 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -4.398 2.373 5.614 1.00 0.00 H new ATOM 215 N SER A 16 -8.469 -3.029 3.896 1.00 0.00 N ATOM 216 CA SER A 16 -9.482 -3.983 3.467 1.00 0.00 C ATOM 217 C SER A 16 -9.730 -3.912 1.952 1.00 0.00 C ATOM 218 O SER A 16 -8.787 -3.839 1.163 1.00 0.00 O ATOM 219 CB SER A 16 -10.769 -3.718 4.246 1.00 0.00 C ATOM 220 OG SER A 16 -10.524 -3.754 5.643 1.00 0.00 O ATOM 0 H SER A 16 -8.849 -2.183 4.321 1.00 0.00 H new ATOM 0 HA SER A 16 -9.127 -4.992 3.676 1.00 0.00 H new ATOM 0 HB2 SER A 16 -11.175 -2.746 3.968 1.00 0.00 H new ATOM 0 HB3 SER A 16 -11.519 -4.464 3.984 1.00 0.00 H new ATOM 0 HG SER A 16 -11.359 -3.581 6.126 1.00 0.00 H new ATOM 226 N ILE A 17 -11.001 -3.944 1.545 1.00 0.00 N ATOM 227 CA ILE A 17 -11.362 -3.898 0.125 1.00 0.00 C ATOM 228 C ILE A 17 -11.144 -2.514 -0.481 1.00 0.00 C ATOM 229 O ILE A 17 -11.425 -2.291 -1.660 1.00 0.00 O ATOM 230 CB ILE A 17 -12.831 -4.302 -0.108 1.00 0.00 C ATOM 231 CG1 ILE A 17 -13.777 -3.308 0.568 1.00 0.00 C ATOM 232 CG2 ILE A 17 -13.076 -5.704 0.414 1.00 0.00 C ATOM 233 CD1 ILE A 17 -15.232 -3.520 0.217 1.00 0.00 C ATOM 0 H ILE A 17 -11.798 -4.002 2.179 1.00 0.00 H new ATOM 0 HA ILE A 17 -10.703 -4.614 -0.366 1.00 0.00 H new ATOM 0 HB ILE A 17 -13.029 -4.287 -1.180 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -13.658 -3.384 1.649 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -13.488 -2.295 0.286 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -14.117 -5.979 0.244 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -12.426 -6.406 -0.108 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -12.862 -5.737 1.482 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -15.842 -2.779 0.733 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -15.366 -3.414 -0.860 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -15.538 -4.520 0.524 1.00 0.00 H new ATOM 245 N TYR A 18 -10.635 -1.592 0.318 1.00 0.00 N ATOM 246 CA TYR A 18 -10.383 -0.240 -0.152 1.00 0.00 C ATOM 247 C TYR A 18 -8.931 -0.117 -0.578 1.00 0.00 C ATOM 248 O TYR A 18 -8.504 0.910 -1.106 1.00 0.00 O ATOM 249 CB TYR A 18 -10.707 0.787 0.936 1.00 0.00 C ATOM 250 CG TYR A 18 -12.184 0.927 1.249 1.00 0.00 C ATOM 251 CD1 TYR A 18 -12.973 -0.179 1.551 1.00 0.00 C ATOM 252 CD2 TYR A 18 -12.787 2.177 1.247 1.00 0.00 C ATOM 253 CE1 TYR A 18 -14.315 -0.038 1.840 1.00 0.00 C ATOM 254 CE2 TYR A 18 -14.129 2.324 1.535 1.00 0.00 C ATOM 255 CZ TYR A 18 -14.888 1.214 1.831 1.00 0.00 C ATOM 256 OH TYR A 18 -16.224 1.357 2.123 1.00 0.00 O ATOM 0 H TYR A 18 -10.388 -1.754 1.294 1.00 0.00 H new ATOM 0 HA TYR A 18 -11.030 -0.038 -1.005 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -10.180 0.509 1.849 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -10.320 1.758 0.628 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -12.528 -1.163 1.559 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -12.196 3.051 1.016 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -14.914 -0.906 2.072 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -14.581 3.305 1.528 1.00 0.00 H new ATOM 0 HH TYR A 18 -16.470 2.304 2.074 1.00 0.00 H new ATOM 266 N PHE A 19 -8.191 -1.199 -0.370 1.00 0.00 N ATOM 267 CA PHE A 19 -6.792 -1.271 -0.750 1.00 0.00 C ATOM 268 C PHE A 19 -6.673 -1.235 -2.266 1.00 0.00 C ATOM 269 O PHE A 19 -7.302 -2.034 -2.962 1.00 0.00 O ATOM 270 CB PHE A 19 -6.176 -2.564 -0.200 1.00 0.00 C ATOM 271 CG PHE A 19 -4.812 -2.885 -0.734 1.00 0.00 C ATOM 272 CD1 PHE A 19 -3.724 -2.093 -0.421 1.00 0.00 C ATOM 273 CD2 PHE A 19 -4.623 -3.993 -1.540 1.00 0.00 C ATOM 274 CE1 PHE A 19 -2.467 -2.400 -0.906 1.00 0.00 C ATOM 275 CE2 PHE A 19 -3.369 -4.306 -2.029 1.00 0.00 C ATOM 276 CZ PHE A 19 -2.290 -3.508 -1.712 1.00 0.00 C ATOM 0 H PHE A 19 -8.547 -2.049 0.067 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.256 -0.419 -0.333 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.118 -2.489 0.886 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -6.845 -3.394 -0.427 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -3.857 -1.226 0.209 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -5.465 -4.621 -1.790 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.623 -1.774 -0.655 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.234 -5.174 -2.658 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.309 -3.749 -2.093 1.00 0.00 H new ATOM 286 N ARG A 20 -5.875 -0.318 -2.775 1.00 0.00 N ATOM 287 CA ARG A 20 -5.685 -0.200 -4.207 1.00 0.00 C ATOM 288 C ARG A 20 -4.390 -0.896 -4.598 1.00 0.00 C ATOM 289 O ARG A 20 -4.403 -2.007 -5.124 1.00 0.00 O ATOM 290 CB ARG A 20 -5.658 1.276 -4.615 1.00 0.00 C ATOM 291 CG ARG A 20 -5.473 1.511 -6.107 1.00 0.00 C ATOM 292 CD ARG A 20 -6.627 0.944 -6.924 1.00 0.00 C ATOM 293 NE ARG A 20 -7.927 1.484 -6.514 1.00 0.00 N ATOM 294 CZ ARG A 20 -8.292 2.766 -6.624 1.00 0.00 C ATOM 295 NH1 ARG A 20 -7.480 3.665 -7.168 1.00 0.00 N ATOM 296 NH2 ARG A 20 -9.488 3.138 -6.196 1.00 0.00 N ATOM 0 H ARG A 20 -5.348 0.356 -2.219 1.00 0.00 H new ATOM 0 HA ARG A 20 -6.514 -0.677 -4.729 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -6.589 1.745 -4.298 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -4.851 1.774 -4.078 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -5.386 2.581 -6.297 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.539 1.053 -6.433 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -6.463 1.164 -7.979 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -6.640 -0.141 -6.823 1.00 0.00 H new ATOM 0 HE ARG A 20 -8.604 0.833 -6.115 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -6.562 3.382 -7.510 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -7.775 4.639 -7.244 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -10.120 2.450 -5.787 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -9.777 4.113 -6.275 1.00 0.00 H new ATOM 310 N ARG A 21 -3.275 -0.253 -4.307 1.00 0.00 N ATOM 311 CA ARG A 21 -1.974 -0.823 -4.596 1.00 0.00 C ATOM 312 C ARG A 21 -0.994 -0.461 -3.493 1.00 0.00 C ATOM 313 O ARG A 21 -1.317 0.316 -2.593 1.00 0.00 O ATOM 314 CB ARG A 21 -1.442 -0.351 -5.954 1.00 0.00 C ATOM 315 CG ARG A 21 -1.204 1.146 -6.037 1.00 0.00 C ATOM 316 CD ARG A 21 -0.435 1.523 -7.291 1.00 0.00 C ATOM 317 NE ARG A 21 -0.180 2.960 -7.358 1.00 0.00 N ATOM 318 CZ ARG A 21 0.473 3.561 -8.351 1.00 0.00 C ATOM 319 NH1 ARG A 21 0.963 2.855 -9.361 1.00 0.00 N ATOM 320 NH2 ARG A 21 0.638 4.876 -8.319 1.00 0.00 N ATOM 0 H ARG A 21 -3.245 0.668 -3.869 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.083 -1.907 -4.642 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.507 -0.870 -6.167 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.150 -0.640 -6.731 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -2.161 1.668 -6.026 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.651 1.476 -5.158 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.512 0.984 -7.313 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -0.999 1.212 -8.171 1.00 0.00 H new ATOM 0 HE ARG A 21 -0.525 3.541 -6.594 1.00 0.00 H new ATOM 0 HH11 ARG A 21 0.841 1.843 -9.382 1.00 0.00 H new ATOM 0 HH12 ARG A 21 1.462 3.324 -10.117 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.266 5.418 -7.539 1.00 0.00 H new ATOM 0 HH22 ARG A 21 1.137 5.346 -9.075 1.00 0.00 H new ATOM 334 N ALA A 22 0.195 -1.014 -3.577 1.00 0.00 N ATOM 335 CA ALA A 22 1.242 -0.749 -2.614 1.00 0.00 C ATOM 336 C ALA A 22 2.566 -0.683 -3.340 1.00 0.00 C ATOM 337 O ALA A 22 2.770 -1.404 -4.316 1.00 0.00 O ATOM 338 CB ALA A 22 1.270 -1.818 -1.538 1.00 0.00 C ATOM 0 H ALA A 22 0.465 -1.662 -4.317 1.00 0.00 H new ATOM 0 HA ALA A 22 1.049 0.204 -2.121 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.065 -1.597 -0.826 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.312 -1.836 -1.018 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.453 -2.790 -1.996 1.00 0.00 H new ATOM 344 N PHE A 23 3.450 0.181 -2.888 1.00 0.00 N ATOM 345 CA PHE A 23 4.746 0.323 -3.528 1.00 0.00 C ATOM 346 C PHE A 23 5.753 0.929 -2.573 1.00 0.00 C ATOM 347 O PHE A 23 5.389 1.584 -1.594 1.00 0.00 O ATOM 348 CB PHE A 23 4.638 1.167 -4.810 1.00 0.00 C ATOM 349 CG PHE A 23 4.116 2.569 -4.611 1.00 0.00 C ATOM 350 CD1 PHE A 23 4.923 3.562 -4.073 1.00 0.00 C ATOM 351 CD2 PHE A 23 2.822 2.894 -4.985 1.00 0.00 C ATOM 352 CE1 PHE A 23 4.446 4.848 -3.907 1.00 0.00 C ATOM 353 CE2 PHE A 23 2.341 4.180 -4.823 1.00 0.00 C ATOM 354 CZ PHE A 23 3.154 5.157 -4.282 1.00 0.00 C ATOM 0 H PHE A 23 3.299 0.793 -2.086 1.00 0.00 H new ATOM 0 HA PHE A 23 5.094 -0.672 -3.806 1.00 0.00 H new ATOM 0 HB2 PHE A 23 5.623 1.225 -5.272 1.00 0.00 H new ATOM 0 HB3 PHE A 23 3.986 0.649 -5.513 1.00 0.00 H new ATOM 0 HD1 PHE A 23 5.936 3.327 -3.781 1.00 0.00 H new ATOM 0 HD2 PHE A 23 2.182 2.134 -5.408 1.00 0.00 H new ATOM 0 HE1 PHE A 23 5.083 5.611 -3.484 1.00 0.00 H new ATOM 0 HE2 PHE A 23 1.331 4.421 -5.119 1.00 0.00 H new ATOM 0 HZ PHE A 23 2.779 6.162 -4.153 1.00 0.00 H new ATOM 364 N CYS A 24 7.019 0.716 -2.863 1.00 0.00 N ATOM 365 CA CYS A 24 8.075 1.246 -2.036 1.00 0.00 C ATOM 366 C CYS A 24 8.601 2.536 -2.638 1.00 0.00 C ATOM 367 O CYS A 24 9.135 2.552 -3.751 1.00 0.00 O ATOM 368 CB CYS A 24 9.207 0.231 -1.902 1.00 0.00 C ATOM 369 SG CYS A 24 10.635 0.850 -0.958 1.00 0.00 S ATOM 0 H CYS A 24 7.339 0.178 -3.668 1.00 0.00 H new ATOM 0 HA CYS A 24 7.674 1.451 -1.043 1.00 0.00 H new ATOM 0 HB2 CYS A 24 8.823 -0.666 -1.417 1.00 0.00 H new ATOM 0 HB3 CYS A 24 9.540 -0.062 -2.898 1.00 0.00 H new ATOM 0 HG CYS A 24 11.546 -0.075 -0.892 1.00 0.00 H new ATOM 374 N ASP A 25 8.454 3.615 -1.898 1.00 0.00 N ATOM 375 CA ASP A 25 8.924 4.911 -2.344 1.00 0.00 C ATOM 376 C ASP A 25 10.145 5.298 -1.538 1.00 0.00 C ATOM 377 O ASP A 25 10.070 5.393 -0.313 1.00 0.00 O ATOM 378 CB ASP A 25 7.826 5.962 -2.198 1.00 0.00 C ATOM 379 CG ASP A 25 8.291 7.339 -2.616 1.00 0.00 C ATOM 380 OD1 ASP A 25 8.766 7.489 -3.762 1.00 0.00 O ATOM 381 OD2 ASP A 25 8.176 8.277 -1.803 1.00 0.00 O ATOM 0 H ASP A 25 8.010 3.620 -0.980 1.00 0.00 H new ATOM 0 HA ASP A 25 9.191 4.855 -3.399 1.00 0.00 H new ATOM 0 HB2 ASP A 25 6.966 5.672 -2.802 1.00 0.00 H new ATOM 0 HB3 ASP A 25 7.491 5.993 -1.161 1.00 0.00 H new ATOM 386 N ARG A 26 11.267 5.492 -2.229 1.00 0.00 N ATOM 387 CA ARG A 26 12.532 5.839 -1.593 1.00 0.00 C ATOM 388 C ARG A 26 12.981 4.709 -0.666 1.00 0.00 C ATOM 389 O ARG A 26 13.704 3.797 -1.075 1.00 0.00 O ATOM 390 CB ARG A 26 12.399 7.145 -0.814 1.00 0.00 C ATOM 391 CG ARG A 26 12.123 8.357 -1.684 1.00 0.00 C ATOM 392 CD ARG A 26 11.589 9.506 -0.850 1.00 0.00 C ATOM 393 NE ARG A 26 10.230 9.246 -0.373 1.00 0.00 N ATOM 394 CZ ARG A 26 9.732 9.730 0.759 1.00 0.00 C ATOM 395 NH1 ARG A 26 10.501 10.422 1.593 1.00 0.00 N ATOM 396 NH2 ARG A 26 8.462 9.503 1.069 1.00 0.00 N ATOM 0 H ARG A 26 11.322 5.413 -3.244 1.00 0.00 H new ATOM 0 HA ARG A 26 13.286 5.977 -2.368 1.00 0.00 H new ATOM 0 HB2 ARG A 26 11.594 7.042 -0.087 1.00 0.00 H new ATOM 0 HB3 ARG A 26 13.317 7.316 -0.252 1.00 0.00 H new ATOM 0 HG2 ARG A 26 13.038 8.663 -2.190 1.00 0.00 H new ATOM 0 HG3 ARG A 26 11.402 8.098 -2.459 1.00 0.00 H new ATOM 0 HD2 ARG A 26 12.248 9.673 0.002 1.00 0.00 H new ATOM 0 HD3 ARG A 26 11.597 10.420 -1.443 1.00 0.00 H new ATOM 0 HE ARG A 26 9.627 8.656 -0.946 1.00 0.00 H new ATOM 0 HH11 ARG A 26 11.482 10.585 1.366 1.00 0.00 H new ATOM 0 HH12 ARG A 26 10.110 10.790 2.460 1.00 0.00 H new ATOM 0 HH21 ARG A 26 7.873 8.959 0.439 1.00 0.00 H new ATOM 0 HH22 ARG A 26 8.075 9.873 1.937 1.00 0.00 H new ATOM 410 N SER A 27 12.525 4.761 0.573 1.00 0.00 N ATOM 411 CA SER A 27 12.835 3.746 1.562 1.00 0.00 C ATOM 412 C SER A 27 11.682 3.649 2.552 1.00 0.00 C ATOM 413 O SER A 27 11.871 3.366 3.734 1.00 0.00 O ATOM 414 CB SER A 27 14.142 4.084 2.283 1.00 0.00 C ATOM 415 OG SER A 27 15.199 4.257 1.351 1.00 0.00 O ATOM 0 H SER A 27 11.928 5.511 0.922 1.00 0.00 H new ATOM 0 HA SER A 27 12.966 2.783 1.068 1.00 0.00 H new ATOM 0 HB2 SER A 27 14.015 4.994 2.869 1.00 0.00 H new ATOM 0 HB3 SER A 27 14.394 3.287 2.982 1.00 0.00 H new ATOM 0 HG SER A 27 16.026 4.474 1.830 1.00 0.00 H new ATOM 421 N GLN A 28 10.479 3.890 2.043 1.00 0.00 N ATOM 422 CA GLN A 28 9.267 3.845 2.847 1.00 0.00 C ATOM 423 C GLN A 28 8.139 3.175 2.076 1.00 0.00 C ATOM 424 O GLN A 28 7.897 3.491 0.909 1.00 0.00 O ATOM 425 CB GLN A 28 8.819 5.257 3.236 1.00 0.00 C ATOM 426 CG GLN A 28 9.781 5.999 4.147 1.00 0.00 C ATOM 427 CD GLN A 28 9.301 7.402 4.456 1.00 0.00 C ATOM 428 OE1 GLN A 28 8.209 7.594 4.994 1.00 0.00 O ATOM 429 NE2 GLN A 28 10.105 8.393 4.109 1.00 0.00 N ATOM 0 H GLN A 28 10.318 4.122 1.063 1.00 0.00 H new ATOM 0 HA GLN A 28 9.491 3.272 3.747 1.00 0.00 H new ATOM 0 HB2 GLN A 28 8.676 5.842 2.327 1.00 0.00 H new ATOM 0 HB3 GLN A 28 7.849 5.193 3.729 1.00 0.00 H new ATOM 0 HG2 GLN A 28 9.901 5.444 5.077 1.00 0.00 H new ATOM 0 HG3 GLN A 28 10.763 6.047 3.676 1.00 0.00 H new ATOM 0 HE21 GLN A 28 11.001 8.191 3.666 1.00 0.00 H new ATOM 0 HE22 GLN A 28 9.829 9.359 4.285 1.00 0.00 H new ATOM 438 N CYS A 29 7.439 2.272 2.739 1.00 0.00 N ATOM 439 CA CYS A 29 6.317 1.577 2.134 1.00 0.00 C ATOM 440 C CYS A 29 5.121 2.520 2.061 1.00 0.00 C ATOM 441 O CYS A 29 4.669 3.039 3.084 1.00 0.00 O ATOM 442 CB CYS A 29 5.975 0.330 2.958 1.00 0.00 C ATOM 443 SG CYS A 29 4.412 -0.490 2.502 1.00 0.00 S ATOM 0 H CYS A 29 7.630 2.001 3.704 1.00 0.00 H new ATOM 0 HA CYS A 29 6.578 1.261 1.124 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.788 -0.389 2.856 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.927 0.610 4.010 1.00 0.00 H new ATOM 448 N LYS A 30 4.613 2.749 0.861 1.00 0.00 N ATOM 449 CA LYS A 30 3.477 3.634 0.687 1.00 0.00 C ATOM 450 C LYS A 30 2.247 2.828 0.290 1.00 0.00 C ATOM 451 O LYS A 30 2.278 2.057 -0.672 1.00 0.00 O ATOM 452 CB LYS A 30 3.785 4.713 -0.357 1.00 0.00 C ATOM 453 CG LYS A 30 2.738 5.816 -0.415 1.00 0.00 C ATOM 454 CD LYS A 30 2.641 6.576 0.903 1.00 0.00 C ATOM 455 CE LYS A 30 3.943 7.286 1.251 1.00 0.00 C ATOM 456 NZ LYS A 30 3.844 8.028 2.537 1.00 0.00 N ATOM 0 H LYS A 30 4.968 2.336 -0.001 1.00 0.00 H new ATOM 0 HA LYS A 30 3.274 4.135 1.633 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.756 5.156 -0.135 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.864 4.246 -1.339 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.986 6.511 -1.217 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.767 5.383 -0.657 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.835 7.307 0.841 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.382 5.882 1.703 1.00 0.00 H new ATOM 0 HE2 LYS A 30 4.749 6.555 1.315 1.00 0.00 H new ATOM 0 HE3 LYS A 30 4.204 7.979 0.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 4.750 8.497 2.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 3.092 8.743 2.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 3.621 7.363 3.305 1.00 0.00 H new ATOM 470 N CYS A 31 1.176 3.000 1.047 1.00 0.00 N ATOM 471 CA CYS A 31 -0.061 2.282 0.799 1.00 0.00 C ATOM 472 C CYS A 31 -1.077 3.150 0.075 1.00 0.00 C ATOM 473 O CYS A 31 -1.296 4.306 0.439 1.00 0.00 O ATOM 474 CB CYS A 31 -0.662 1.801 2.116 1.00 0.00 C ATOM 475 SG CYS A 31 0.423 0.708 3.088 1.00 0.00 S ATOM 0 H CYS A 31 1.140 3.636 1.844 1.00 0.00 H new ATOM 0 HA CYS A 31 0.178 1.429 0.165 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.918 2.670 2.722 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -1.592 1.274 1.905 1.00 0.00 H new ATOM 480 N VAL A 32 -1.707 2.579 -0.938 1.00 0.00 N ATOM 481 CA VAL A 32 -2.719 3.279 -1.704 1.00 0.00 C ATOM 482 C VAL A 32 -4.084 2.709 -1.362 1.00 0.00 C ATOM 483 O VAL A 32 -4.267 1.487 -1.343 1.00 0.00 O ATOM 484 CB VAL A 32 -2.451 3.155 -3.209 1.00 0.00 C ATOM 485 CG1 VAL A 32 -3.352 4.090 -4.000 1.00 0.00 C ATOM 486 CG2 VAL A 32 -0.987 3.436 -3.484 1.00 0.00 C ATOM 0 H VAL A 32 -1.532 1.624 -1.249 1.00 0.00 H new ATOM 0 HA VAL A 32 -2.690 4.338 -1.447 1.00 0.00 H new ATOM 0 HB VAL A 32 -2.680 2.139 -3.531 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -3.142 3.983 -5.064 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -4.395 3.838 -3.808 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -3.165 5.120 -3.695 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -0.794 3.348 -4.553 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -0.742 4.445 -3.153 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -0.371 2.717 -2.944 1.00 0.00 H new ATOM 496 N PHE A 33 -5.023 3.584 -1.046 1.00 0.00 N ATOM 497 CA PHE A 33 -6.356 3.163 -0.648 1.00 0.00 C ATOM 498 C PHE A 33 -7.340 4.317 -0.724 1.00 0.00 C ATOM 499 O PHE A 33 -6.954 5.485 -0.650 1.00 0.00 O ATOM 500 CB PHE A 33 -6.304 2.634 0.790 1.00 0.00 C ATOM 501 CG PHE A 33 -5.753 3.640 1.766 1.00 0.00 C ATOM 502 CD1 PHE A 33 -6.591 4.538 2.408 1.00 0.00 C ATOM 503 CD2 PHE A 33 -4.394 3.691 2.035 1.00 0.00 C ATOM 504 CE1 PHE A 33 -6.085 5.467 3.295 1.00 0.00 C ATOM 505 CE2 PHE A 33 -3.884 4.619 2.919 1.00 0.00 C ATOM 506 CZ PHE A 33 -4.730 5.508 3.550 1.00 0.00 C ATOM 0 H PHE A 33 -4.886 4.595 -1.057 1.00 0.00 H new ATOM 0 HA PHE A 33 -6.692 2.381 -1.329 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -7.308 2.345 1.102 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -5.690 1.734 0.818 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -7.653 4.511 2.212 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -3.727 2.996 1.547 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -6.749 6.161 3.789 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -2.823 4.650 3.117 1.00 0.00 H new ATOM 0 HZ PHE A 33 -4.332 6.235 4.243 1.00 0.00 H new ATOM 516 N VAL A 34 -8.608 3.978 -0.842 1.00 0.00 N ATOM 517 CA VAL A 34 -9.657 4.981 -0.892 1.00 0.00 C ATOM 518 C VAL A 34 -10.300 5.141 0.477 1.00 0.00 C ATOM 519 O VAL A 34 -10.223 4.248 1.324 1.00 0.00 O ATOM 520 CB VAL A 34 -10.739 4.664 -1.935 1.00 0.00 C ATOM 521 CG1 VAL A 34 -10.223 4.950 -3.331 1.00 0.00 C ATOM 522 CG2 VAL A 34 -11.198 3.225 -1.811 1.00 0.00 C ATOM 0 H VAL A 34 -8.939 3.015 -0.905 1.00 0.00 H new ATOM 0 HA VAL A 34 -9.180 5.914 -1.193 1.00 0.00 H new ATOM 0 HB VAL A 34 -11.599 5.307 -1.749 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -11.000 4.721 -4.060 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -9.951 6.002 -3.410 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -9.347 4.333 -3.529 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -11.964 3.022 -2.559 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -10.351 2.558 -1.969 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -11.610 3.059 -0.815 1.00 0.00 H new