USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=8 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= 0.471 K(o=0.47,f=-8.6!) USER MOD Single : A 5 GLN :FLIP amide:sc= 0 F(o=-1.3!,f=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 81:sc= 1.23 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=-0.18) USER MOD Single : A 14 GLN :FLIP amide:sc= 0 F(o=-1.3!,f=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.357 X(o=-0.36,f=-0.57) 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 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 10.853 -3.630 0.691 1.00 0.00 N ATOM 24 CA ASN A 3 10.485 -4.706 -0.219 1.00 0.00 C ATOM 25 C ASN A 3 9.091 -4.475 -0.795 1.00 0.00 C ATOM 26 O ASN A 3 8.154 -4.167 -0.061 1.00 0.00 O ATOM 27 CB ASN A 3 10.552 -6.040 0.528 1.00 0.00 C ATOM 28 CG ASN A 3 10.340 -7.245 -0.365 1.00 0.00 C ATOM 29 OD1 ASN A 3 9.265 -7.440 -0.925 1.00 0.00 O ATOM 30 ND2 ASN A 3 11.364 -8.072 -0.488 1.00 0.00 N ATOM 0 HA ASN A 3 11.186 -4.727 -1.054 1.00 0.00 H new ATOM 0 HB2 ASN A 3 11.523 -6.126 1.016 1.00 0.00 H new ATOM 0 HB3 ASN A 3 9.798 -6.044 1.315 1.00 0.00 H new ATOM 0 HD21 ASN A 3 11.277 -8.909 -1.065 1.00 0.00 H new ATOM 0 HD22 ASN A 3 12.241 -7.874 -0.006 1.00 0.00 H new ATOM 37 N PHE A 4 8.964 -4.618 -2.111 1.00 0.00 N ATOM 38 CA PHE A 4 7.688 -4.418 -2.792 1.00 0.00 C ATOM 39 C PHE A 4 6.656 -5.451 -2.356 1.00 0.00 C ATOM 40 O PHE A 4 5.552 -5.096 -1.946 1.00 0.00 O ATOM 41 CB PHE A 4 7.875 -4.477 -4.312 1.00 0.00 C ATOM 42 CG PHE A 4 6.585 -4.430 -5.083 1.00 0.00 C ATOM 43 CD1 PHE A 4 5.730 -3.346 -4.970 1.00 0.00 C ATOM 44 CD2 PHE A 4 6.223 -5.479 -5.913 1.00 0.00 C ATOM 45 CE1 PHE A 4 4.541 -3.309 -5.670 1.00 0.00 C ATOM 46 CE2 PHE A 4 5.035 -5.446 -6.617 1.00 0.00 C ATOM 47 CZ PHE A 4 4.193 -4.360 -6.495 1.00 0.00 C ATOM 0 H PHE A 4 9.733 -4.873 -2.730 1.00 0.00 H new ATOM 0 HA PHE A 4 7.319 -3.430 -2.515 1.00 0.00 H new ATOM 0 HB2 PHE A 4 8.505 -3.644 -4.624 1.00 0.00 H new ATOM 0 HB3 PHE A 4 8.408 -5.393 -4.568 1.00 0.00 H new ATOM 0 HD1 PHE A 4 5.997 -2.520 -4.327 1.00 0.00 H new ATOM 0 HD2 PHE A 4 6.878 -6.333 -6.011 1.00 0.00 H new ATOM 0 HE1 PHE A 4 3.883 -2.458 -5.572 1.00 0.00 H new ATOM 0 HE2 PHE A 4 4.766 -6.269 -7.262 1.00 0.00 H new ATOM 0 HZ PHE A 4 3.263 -4.332 -7.044 1.00 0.00 H new ATOM 57 N GLN A 5 7.021 -6.723 -2.440 1.00 0.00 N ATOM 58 CA GLN A 5 6.125 -7.808 -2.052 1.00 0.00 C ATOM 59 C GLN A 5 5.728 -7.678 -0.586 1.00 0.00 C ATOM 60 O GLN A 5 4.565 -7.866 -0.232 1.00 0.00 O ATOM 61 CB GLN A 5 6.780 -9.168 -2.299 1.00 0.00 C ATOM 62 CG GLN A 5 7.037 -9.463 -3.769 1.00 0.00 C ATOM 63 CD GLN A 5 7.759 -10.776 -3.993 1.00 0.00 C ATOM 64 OE1 GLN A 5 7.994 -11.517 -2.926 1.00 0.00 O flip ATOM 65 NE2 GLN A 5 8.104 -11.120 -5.124 1.00 0.00 N flip ATOM 0 H GLN A 5 7.934 -7.031 -2.774 1.00 0.00 H new ATOM 0 HA GLN A 5 5.227 -7.738 -2.666 1.00 0.00 H new ATOM 0 HB2 GLN A 5 7.725 -9.210 -1.758 1.00 0.00 H new ATOM 0 HB3 GLN A 5 6.142 -9.949 -1.887 1.00 0.00 H new ATOM 0 HG2 GLN A 5 6.086 -9.482 -4.301 1.00 0.00 H new ATOM 0 HG3 GLN A 5 7.626 -8.653 -4.199 1.00 0.00 H new ATOM 0 HE21 GLN A 5 7.904 -10.519 -5.923 1.00 0.00 H new ATOM 0 HE22 GLN A 5 8.590 -12.006 -5.262 1.00 0.00 H new ATOM 74 N SER A 6 6.696 -7.346 0.258 1.00 0.00 N ATOM 75 CA SER A 6 6.443 -7.176 1.682 1.00 0.00 C ATOM 76 C SER A 6 5.513 -5.986 1.904 1.00 0.00 C ATOM 77 O SER A 6 4.575 -6.055 2.701 1.00 0.00 O ATOM 78 CB SER A 6 7.760 -6.977 2.439 1.00 0.00 C ATOM 79 OG SER A 6 7.549 -6.927 3.841 1.00 0.00 O ATOM 0 H SER A 6 7.665 -7.189 -0.020 1.00 0.00 H new ATOM 0 HA SER A 6 5.962 -8.075 2.066 1.00 0.00 H new ATOM 0 HB2 SER A 6 8.445 -7.791 2.201 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.236 -6.054 2.108 1.00 0.00 H new ATOM 0 HG SER A 6 8.407 -6.801 4.297 1.00 0.00 H new ATOM 85 N CYS A 7 5.770 -4.903 1.177 1.00 0.00 N ATOM 86 CA CYS A 7 4.959 -3.698 1.272 1.00 0.00 C ATOM 87 C CYS A 7 3.535 -3.992 0.812 1.00 0.00 C ATOM 88 O CYS A 7 2.568 -3.658 1.500 1.00 0.00 O ATOM 89 CB CYS A 7 5.572 -2.579 0.424 1.00 0.00 C ATOM 90 SG CYS A 7 4.735 -0.970 0.581 1.00 0.00 S ATOM 0 H CYS A 7 6.540 -4.837 0.511 1.00 0.00 H new ATOM 0 HA CYS A 7 4.932 -3.370 2.311 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.618 -2.459 0.705 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.555 -2.883 -0.623 1.00 0.00 H new ATOM 95 N TRP A 8 3.416 -4.648 -0.341 1.00 0.00 N ATOM 96 CA TRP A 8 2.123 -5.016 -0.893 1.00 0.00 C ATOM 97 C TRP A 8 1.362 -5.875 0.107 1.00 0.00 C ATOM 98 O TRP A 8 0.191 -5.630 0.379 1.00 0.00 O ATOM 99 CB TRP A 8 2.318 -5.780 -2.206 1.00 0.00 C ATOM 100 CG TRP A 8 1.040 -6.075 -2.935 1.00 0.00 C ATOM 101 CD1 TRP A 8 0.247 -7.177 -2.791 1.00 0.00 C ATOM 102 CD2 TRP A 8 0.422 -5.269 -3.945 1.00 0.00 C ATOM 103 NE1 TRP A 8 -0.831 -7.096 -3.632 1.00 0.00 N ATOM 104 CE2 TRP A 8 -0.747 -5.936 -4.354 1.00 0.00 C ATOM 105 CE3 TRP A 8 0.740 -4.045 -4.539 1.00 0.00 C ATOM 106 CZ2 TRP A 8 -1.599 -5.420 -5.329 1.00 0.00 C ATOM 107 CZ3 TRP A 8 -0.105 -3.535 -5.508 1.00 0.00 C ATOM 108 CH2 TRP A 8 -1.262 -4.222 -5.893 1.00 0.00 C ATOM 0 H TRP A 8 4.211 -4.936 -0.912 1.00 0.00 H new ATOM 0 HA TRP A 8 1.546 -4.113 -1.093 1.00 0.00 H new ATOM 0 HB2 TRP A 8 2.971 -5.200 -2.858 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.830 -6.719 -1.996 1.00 0.00 H new ATOM 0 HD1 TRP A 8 0.442 -7.994 -2.112 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -1.576 -7.788 -3.708 1.00 0.00 H new ATOM 0 HE3 TRP A 8 1.630 -3.507 -4.247 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -2.493 -5.948 -5.628 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 0.132 -2.591 -5.975 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -1.902 -3.796 -6.652 1.00 0.00 H new ATOM 119 N ALA A 9 2.050 -6.867 0.660 1.00 0.00 N ATOM 120 CA ALA A 9 1.462 -7.766 1.643 1.00 0.00 C ATOM 121 C ALA A 9 0.958 -7.000 2.862 1.00 0.00 C ATOM 122 O ALA A 9 -0.156 -7.226 3.328 1.00 0.00 O ATOM 123 CB ALA A 9 2.480 -8.813 2.065 1.00 0.00 C ATOM 0 H ALA A 9 3.025 -7.069 0.441 1.00 0.00 H new ATOM 0 HA ALA A 9 0.608 -8.261 1.181 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.031 -9.481 2.800 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.792 -9.389 1.194 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.348 -8.321 2.504 1.00 0.00 H new ATOM 129 N THR A 10 1.784 -6.091 3.365 1.00 0.00 N ATOM 130 CA THR A 10 1.430 -5.289 4.525 1.00 0.00 C ATOM 131 C THR A 10 0.208 -4.413 4.235 1.00 0.00 C ATOM 132 O THR A 10 -0.747 -4.375 5.015 1.00 0.00 O ATOM 133 CB THR A 10 2.618 -4.404 4.943 1.00 0.00 C ATOM 134 OG1 THR A 10 3.776 -5.224 5.162 1.00 0.00 O ATOM 135 CG2 THR A 10 2.303 -3.616 6.206 1.00 0.00 C ATOM 0 H THR A 10 2.709 -5.892 2.984 1.00 0.00 H new ATOM 0 HA THR A 10 1.182 -5.968 5.341 1.00 0.00 H new ATOM 0 HB THR A 10 2.813 -3.694 4.139 1.00 0.00 H new ATOM 0 HG1 THR A 10 4.193 -5.438 4.301 1.00 0.00 H new ATOM 0 HG21 THR A 10 3.162 -3.001 6.475 1.00 0.00 H new ATOM 0 HG22 THR A 10 1.439 -2.975 6.029 1.00 0.00 H new ATOM 0 HG23 THR A 10 2.082 -4.306 7.020 1.00 0.00 H new ATOM 143 N CYS A 11 0.243 -3.723 3.104 1.00 0.00 N ATOM 144 CA CYS A 11 -0.853 -2.858 2.695 1.00 0.00 C ATOM 145 C CYS A 11 -2.116 -3.668 2.430 1.00 0.00 C ATOM 146 O CYS A 11 -3.213 -3.249 2.796 1.00 0.00 O ATOM 147 CB CYS A 11 -0.451 -2.064 1.456 1.00 0.00 C ATOM 148 SG CYS A 11 0.964 -0.951 1.722 1.00 0.00 S ATOM 0 H CYS A 11 1.025 -3.746 2.449 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.069 -2.162 3.505 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.208 -2.760 0.653 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.305 -1.476 1.120 1.00 0.00 H new ATOM 153 N GLN A 12 -1.951 -4.827 1.801 1.00 0.00 N ATOM 154 CA GLN A 12 -3.065 -5.709 1.484 1.00 0.00 C ATOM 155 C GLN A 12 -3.692 -6.273 2.755 1.00 0.00 C ATOM 156 O GLN A 12 -4.909 -6.354 2.876 1.00 0.00 O ATOM 157 CB GLN A 12 -2.583 -6.849 0.586 1.00 0.00 C ATOM 158 CG GLN A 12 -3.674 -7.826 0.189 1.00 0.00 C ATOM 159 CD GLN A 12 -3.158 -8.958 -0.676 1.00 0.00 C ATOM 160 OE1 GLN A 12 -2.750 -8.749 -1.820 1.00 0.00 O ATOM 161 NE2 GLN A 12 -3.161 -10.162 -0.133 1.00 0.00 N ATOM 0 H GLN A 12 -1.043 -5.179 1.498 1.00 0.00 H new ATOM 0 HA GLN A 12 -3.825 -5.131 0.958 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -2.143 -6.425 -0.317 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -1.792 -7.394 1.101 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -4.130 -8.240 1.088 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -4.457 -7.291 -0.348 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -3.508 -10.292 0.818 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -2.817 -10.962 -0.664 1.00 0.00 H new ATOM 170 N ALA A 13 -2.852 -6.668 3.698 1.00 0.00 N ATOM 171 CA ALA A 13 -3.331 -7.225 4.955 1.00 0.00 C ATOM 172 C ALA A 13 -4.097 -6.179 5.755 1.00 0.00 C ATOM 173 O ALA A 13 -5.163 -6.453 6.308 1.00 0.00 O ATOM 174 CB ALA A 13 -2.166 -7.763 5.770 1.00 0.00 C ATOM 0 H ALA A 13 -1.837 -6.614 3.618 1.00 0.00 H new ATOM 0 HA ALA A 13 -4.011 -8.046 4.728 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -2.538 -8.177 6.707 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.657 -8.544 5.205 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.466 -6.955 5.982 1.00 0.00 H new ATOM 180 N GLN A 14 -3.535 -4.981 5.816 1.00 0.00 N ATOM 181 CA GLN A 14 -4.136 -3.879 6.552 1.00 0.00 C ATOM 182 C GLN A 14 -5.387 -3.338 5.857 1.00 0.00 C ATOM 183 O GLN A 14 -6.437 -3.192 6.480 1.00 0.00 O ATOM 184 CB GLN A 14 -3.106 -2.760 6.724 1.00 0.00 C ATOM 185 CG GLN A 14 -3.659 -1.494 7.360 1.00 0.00 C ATOM 186 CD GLN A 14 -2.614 -0.399 7.494 1.00 0.00 C ATOM 187 OE1 GLN A 14 -1.358 -0.738 7.237 1.00 0.00 O flip ATOM 188 NE2 GLN A 14 -2.932 0.739 7.832 1.00 0.00 N flip ATOM 0 H GLN A 14 -2.654 -4.746 5.359 1.00 0.00 H new ATOM 0 HA GLN A 14 -4.445 -4.256 7.527 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -2.283 -3.130 7.335 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -2.691 -2.511 5.747 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -4.491 -1.125 6.760 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -4.058 -1.732 8.346 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -3.910 0.960 8.021 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -2.218 1.462 7.923 1.00 0.00 H new ATOM 197 N HIS A 15 -5.268 -3.019 4.575 1.00 0.00 N ATOM 198 CA HIS A 15 -6.385 -2.470 3.821 1.00 0.00 C ATOM 199 C HIS A 15 -7.178 -3.562 3.116 1.00 0.00 C ATOM 200 O HIS A 15 -6.620 -4.373 2.384 1.00 0.00 O ATOM 201 CB HIS A 15 -5.876 -1.429 2.824 1.00 0.00 C ATOM 202 CG HIS A 15 -5.130 -0.314 3.487 1.00 0.00 C ATOM 203 ND1 HIS A 15 -5.696 0.489 4.453 1.00 0.00 N ATOM 204 CD2 HIS A 15 -3.846 0.104 3.357 1.00 0.00 C ATOM 205 CE1 HIS A 15 -4.801 1.349 4.889 1.00 0.00 C ATOM 206 NE2 HIS A 15 -3.670 1.138 4.244 1.00 0.00 N ATOM 0 H HIS A 15 -4.409 -3.131 4.036 1.00 0.00 H new ATOM 0 HA HIS A 15 -7.065 -1.985 4.521 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -5.225 -1.915 2.097 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -6.720 -1.018 2.271 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -3.104 -0.299 2.684 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -4.965 2.101 5.647 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -2.804 1.659 4.382 1.00 0.00 H new ATOM 215 N SER A 16 -8.477 -3.581 3.361 1.00 0.00 N ATOM 216 CA SER A 16 -9.361 -4.578 2.776 1.00 0.00 C ATOM 217 C SER A 16 -9.810 -4.202 1.353 1.00 0.00 C ATOM 218 O SER A 16 -8.986 -4.068 0.449 1.00 0.00 O ATOM 219 CB SER A 16 -10.564 -4.791 3.695 1.00 0.00 C ATOM 220 OG SER A 16 -10.143 -5.145 5.005 1.00 0.00 O ATOM 0 H SER A 16 -8.948 -2.910 3.968 1.00 0.00 H new ATOM 0 HA SER A 16 -8.805 -5.511 2.683 1.00 0.00 H new ATOM 0 HB2 SER A 16 -11.163 -3.881 3.734 1.00 0.00 H new ATOM 0 HB3 SER A 16 -11.203 -5.576 3.289 1.00 0.00 H new ATOM 0 HG SER A 16 -10.928 -5.275 5.577 1.00 0.00 H new ATOM 226 N ILE A 17 -11.124 -4.071 1.151 1.00 0.00 N ATOM 227 CA ILE A 17 -11.688 -3.760 -0.166 1.00 0.00 C ATOM 228 C ILE A 17 -11.325 -2.362 -0.674 1.00 0.00 C ATOM 229 O ILE A 17 -11.584 -2.033 -1.832 1.00 0.00 O ATOM 230 CB ILE A 17 -13.224 -3.922 -0.177 1.00 0.00 C ATOM 231 CG1 ILE A 17 -13.891 -2.884 0.727 1.00 0.00 C ATOM 232 CG2 ILE A 17 -13.602 -5.323 0.270 1.00 0.00 C ATOM 233 CD1 ILE A 17 -15.403 -2.967 0.749 1.00 0.00 C ATOM 0 H ILE A 17 -11.821 -4.176 1.888 1.00 0.00 H new ATOM 0 HA ILE A 17 -11.236 -4.483 -0.845 1.00 0.00 H new ATOM 0 HB ILE A 17 -13.577 -3.763 -1.196 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -13.516 -3.007 1.743 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -13.597 -1.888 0.397 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -14.687 -5.428 0.259 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -13.160 -6.053 -0.408 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -13.231 -5.495 1.280 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -15.800 -2.199 1.412 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -15.791 -2.813 -0.258 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -15.708 -3.950 1.108 1.00 0.00 H new ATOM 245 N TYR A 18 -10.723 -1.541 0.172 1.00 0.00 N ATOM 246 CA TYR A 18 -10.340 -0.196 -0.241 1.00 0.00 C ATOM 247 C TYR A 18 -8.873 -0.159 -0.647 1.00 0.00 C ATOM 248 O TYR A 18 -8.361 0.882 -1.063 1.00 0.00 O ATOM 249 CB TYR A 18 -10.600 0.832 0.867 1.00 0.00 C ATOM 250 CG TYR A 18 -12.064 1.146 1.108 1.00 0.00 C ATOM 251 CD1 TYR A 18 -12.981 0.149 1.411 1.00 0.00 C ATOM 252 CD2 TYR A 18 -12.523 2.454 1.035 1.00 0.00 C ATOM 253 CE1 TYR A 18 -14.311 0.449 1.632 1.00 0.00 C ATOM 254 CE2 TYR A 18 -13.850 2.760 1.254 1.00 0.00 C ATOM 255 CZ TYR A 18 -14.740 1.755 1.552 1.00 0.00 C ATOM 256 OH TYR A 18 -16.064 2.058 1.773 1.00 0.00 O ATOM 0 H TYR A 18 -10.490 -1.776 1.137 1.00 0.00 H new ATOM 0 HA TYR A 18 -10.957 0.069 -1.100 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -10.164 0.464 1.795 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -10.081 1.757 0.615 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -12.649 -0.877 1.475 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -11.828 3.247 0.802 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -15.012 -0.338 1.867 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -14.188 3.784 1.192 1.00 0.00 H new ATOM 0 HH TYR A 18 -16.199 3.024 1.679 1.00 0.00 H new ATOM 266 N PHE A 19 -8.206 -1.305 -0.541 1.00 0.00 N ATOM 267 CA PHE A 19 -6.805 -1.410 -0.916 1.00 0.00 C ATOM 268 C PHE A 19 -6.663 -1.335 -2.429 1.00 0.00 C ATOM 269 O PHE A 19 -7.243 -2.145 -3.157 1.00 0.00 O ATOM 270 CB PHE A 19 -6.212 -2.728 -0.406 1.00 0.00 C ATOM 271 CG PHE A 19 -4.830 -3.013 -0.916 1.00 0.00 C ATOM 272 CD1 PHE A 19 -3.767 -2.199 -0.575 1.00 0.00 C ATOM 273 CD2 PHE A 19 -4.601 -4.099 -1.742 1.00 0.00 C ATOM 274 CE1 PHE A 19 -2.496 -2.463 -1.051 1.00 0.00 C ATOM 275 CE2 PHE A 19 -3.335 -4.368 -2.221 1.00 0.00 C ATOM 276 CZ PHE A 19 -2.281 -3.548 -1.875 1.00 0.00 C ATOM 0 H PHE A 19 -8.617 -2.173 -0.198 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.262 -0.581 -0.463 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.189 -2.707 0.684 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -6.871 -3.547 -0.695 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -3.930 -1.348 0.070 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -5.423 -4.744 -2.015 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.672 -1.820 -0.778 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.170 -5.219 -2.865 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.289 -3.755 -2.249 1.00 0.00 H new ATOM 286 N ARG A 20 -5.891 -0.374 -2.900 1.00 0.00 N ATOM 287 CA ARG A 20 -5.681 -0.222 -4.324 1.00 0.00 C ATOM 288 C ARG A 20 -4.346 -0.835 -4.722 1.00 0.00 C ATOM 289 O ARG A 20 -4.301 -1.893 -5.346 1.00 0.00 O ATOM 290 CB ARG A 20 -5.732 1.255 -4.721 1.00 0.00 C ATOM 291 CG ARG A 20 -5.798 1.474 -6.226 1.00 0.00 C ATOM 292 CD ARG A 20 -6.998 0.766 -6.840 1.00 0.00 C ATOM 293 NE ARG A 20 -8.268 1.231 -6.277 1.00 0.00 N ATOM 294 CZ ARG A 20 -9.179 0.432 -5.713 1.00 0.00 C ATOM 295 NH1 ARG A 20 -8.962 -0.877 -5.630 1.00 0.00 N ATOM 296 NH2 ARG A 20 -10.311 0.943 -5.241 1.00 0.00 N ATOM 0 H ARG A 20 -5.402 0.308 -2.320 1.00 0.00 H new ATOM 0 HA ARG A 20 -6.479 -0.744 -4.852 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -6.601 1.719 -4.255 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -4.851 1.761 -4.326 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -5.857 2.542 -6.437 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.882 1.107 -6.689 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -7.000 0.929 -7.918 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -6.904 -0.308 -6.680 1.00 0.00 H new ATOM 0 HE ARG A 20 -8.470 2.230 -6.318 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -8.098 -1.275 -5.997 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -9.660 -1.483 -5.199 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -10.485 1.946 -5.309 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -11.006 0.333 -4.811 1.00 0.00 H new ATOM 310 N ARG A 21 -3.264 -0.174 -4.344 1.00 0.00 N ATOM 311 CA ARG A 21 -1.933 -0.666 -4.651 1.00 0.00 C ATOM 312 C ARG A 21 -0.974 -0.379 -3.505 1.00 0.00 C ATOM 313 O ARG A 21 -1.311 0.338 -2.562 1.00 0.00 O ATOM 314 CB ARG A 21 -1.403 -0.047 -5.950 1.00 0.00 C ATOM 315 CG ARG A 21 -1.231 1.460 -5.887 1.00 0.00 C ATOM 316 CD ARG A 21 -0.532 1.997 -7.122 1.00 0.00 C ATOM 317 NE ARG A 21 -0.198 3.415 -6.989 1.00 0.00 N ATOM 318 CZ ARG A 21 0.496 4.105 -7.894 1.00 0.00 C ATOM 319 NH1 ARG A 21 0.933 3.509 -8.997 1.00 0.00 N ATOM 320 NH2 ARG A 21 0.757 5.389 -7.689 1.00 0.00 N ATOM 0 H ARG A 21 -3.282 0.704 -3.825 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.002 -1.745 -4.787 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.443 -0.503 -6.193 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.087 -0.291 -6.763 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -2.207 1.934 -5.787 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.656 1.724 -5.000 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.379 1.425 -7.301 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.173 1.856 -7.992 1.00 0.00 H new ATOM 0 HE ARG A 21 -0.515 3.906 -6.153 1.00 0.00 H new ATOM 0 HH11 ARG A 21 0.738 2.520 -9.154 1.00 0.00 H new ATOM 0 HH12 ARG A 21 1.464 4.040 -9.687 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.427 5.847 -6.840 1.00 0.00 H new ATOM 0 HH22 ARG A 21 1.288 5.918 -8.381 1.00 0.00 H new ATOM 334 N ALA A 22 0.218 -0.933 -3.607 1.00 0.00 N ATOM 335 CA ALA A 22 1.259 -0.746 -2.613 1.00 0.00 C ATOM 336 C ALA A 22 2.596 -0.636 -3.316 1.00 0.00 C ATOM 337 O ALA A 22 2.787 -1.235 -4.375 1.00 0.00 O ATOM 338 CB ALA A 22 1.267 -1.895 -1.623 1.00 0.00 C ATOM 0 H ALA A 22 0.494 -1.530 -4.387 1.00 0.00 H new ATOM 0 HA ALA A 22 1.067 0.170 -2.054 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.055 -1.735 -0.887 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.303 -1.947 -1.118 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.450 -2.830 -2.152 1.00 0.00 H new ATOM 344 N PHE A 23 3.505 0.136 -2.751 1.00 0.00 N ATOM 345 CA PHE A 23 4.819 0.324 -3.354 1.00 0.00 C ATOM 346 C PHE A 23 5.774 0.974 -2.370 1.00 0.00 C ATOM 347 O PHE A 23 5.355 1.501 -1.343 1.00 0.00 O ATOM 348 CB PHE A 23 4.710 1.186 -4.624 1.00 0.00 C ATOM 349 CG PHE A 23 4.166 2.575 -4.391 1.00 0.00 C ATOM 350 CD1 PHE A 23 4.957 3.566 -3.827 1.00 0.00 C ATOM 351 CD2 PHE A 23 2.860 2.885 -4.731 1.00 0.00 C ATOM 352 CE1 PHE A 23 4.458 4.833 -3.610 1.00 0.00 C ATOM 353 CE2 PHE A 23 2.355 4.152 -4.516 1.00 0.00 C ATOM 354 CZ PHE A 23 3.154 5.127 -3.955 1.00 0.00 C ATOM 0 H PHE A 23 3.362 0.643 -1.878 1.00 0.00 H new ATOM 0 HA PHE A 23 5.210 -0.657 -3.624 1.00 0.00 H new ATOM 0 HB2 PHE A 23 5.697 1.267 -5.079 1.00 0.00 H new ATOM 0 HB3 PHE A 23 4.069 0.674 -5.342 1.00 0.00 H new ATOM 0 HD1 PHE A 23 5.978 3.342 -3.554 1.00 0.00 H new ATOM 0 HD2 PHE A 23 2.229 2.127 -5.170 1.00 0.00 H new ATOM 0 HE1 PHE A 23 5.086 5.594 -3.171 1.00 0.00 H new ATOM 0 HE2 PHE A 23 1.335 4.380 -4.787 1.00 0.00 H new ATOM 0 HZ PHE A 23 2.760 6.118 -3.786 1.00 0.00 H new ATOM 364 N CYS A 24 7.052 0.967 -2.697 1.00 0.00 N ATOM 365 CA CYS A 24 8.041 1.592 -1.846 1.00 0.00 C ATOM 366 C CYS A 24 8.358 2.979 -2.373 1.00 0.00 C ATOM 367 O CYS A 24 8.879 3.137 -3.478 1.00 0.00 O ATOM 368 CB CYS A 24 9.323 0.762 -1.768 1.00 0.00 C ATOM 369 SG CYS A 24 10.742 1.668 -1.060 1.00 0.00 S ATOM 0 H CYS A 24 7.427 0.537 -3.543 1.00 0.00 H new ATOM 0 HA CYS A 24 7.627 1.661 -0.840 1.00 0.00 H new ATOM 0 HB2 CYS A 24 9.134 -0.127 -1.166 1.00 0.00 H new ATOM 0 HB3 CYS A 24 9.585 0.419 -2.769 1.00 0.00 H new ATOM 0 HG CYS A 24 11.783 0.889 -1.030 1.00 0.00 H new ATOM 374 N ASP A 25 8.053 3.973 -1.568 1.00 0.00 N ATOM 375 CA ASP A 25 8.311 5.357 -1.915 1.00 0.00 C ATOM 376 C ASP A 25 9.588 5.785 -1.219 1.00 0.00 C ATOM 377 O ASP A 25 9.645 5.792 0.012 1.00 0.00 O ATOM 378 CB ASP A 25 7.128 6.234 -1.491 1.00 0.00 C ATOM 379 CG ASP A 25 7.259 7.678 -1.936 1.00 0.00 C ATOM 380 OD1 ASP A 25 8.182 8.373 -1.473 1.00 0.00 O ATOM 381 OD2 ASP A 25 6.424 8.131 -2.744 1.00 0.00 O ATOM 0 H ASP A 25 7.619 3.847 -0.654 1.00 0.00 H new ATOM 0 HA ASP A 25 8.430 5.467 -2.993 1.00 0.00 H new ATOM 0 HB2 ASP A 25 6.209 5.816 -1.903 1.00 0.00 H new ATOM 0 HB3 ASP A 25 7.033 6.203 -0.406 1.00 0.00 H new ATOM 386 N ARG A 26 10.614 6.096 -2.011 1.00 0.00 N ATOM 387 CA ARG A 26 11.921 6.481 -1.493 1.00 0.00 C ATOM 388 C ARG A 26 12.556 5.311 -0.744 1.00 0.00 C ATOM 389 O ARG A 26 13.330 4.537 -1.306 1.00 0.00 O ATOM 390 CB ARG A 26 11.805 7.697 -0.577 1.00 0.00 C ATOM 391 CG ARG A 26 11.415 8.971 -1.299 1.00 0.00 C ATOM 392 CD ARG A 26 10.952 10.032 -0.317 1.00 0.00 C ATOM 393 NE ARG A 26 9.662 9.690 0.282 1.00 0.00 N ATOM 394 CZ ARG A 26 9.207 10.206 1.423 1.00 0.00 C ATOM 395 NH1 ARG A 26 9.964 11.031 2.134 1.00 0.00 N ATOM 396 NH2 ARG A 26 7.997 9.885 1.861 1.00 0.00 N ATOM 0 H ARG A 26 10.560 6.087 -3.030 1.00 0.00 H new ATOM 0 HA ARG A 26 12.559 6.749 -2.335 1.00 0.00 H new ATOM 0 HB2 ARG A 26 11.066 7.488 0.197 1.00 0.00 H new ATOM 0 HB3 ARG A 26 12.759 7.853 -0.073 1.00 0.00 H new ATOM 0 HG2 ARG A 26 12.265 9.345 -1.870 1.00 0.00 H new ATOM 0 HG3 ARG A 26 10.619 8.760 -2.013 1.00 0.00 H new ATOM 0 HD2 ARG A 26 11.698 10.151 0.469 1.00 0.00 H new ATOM 0 HD3 ARG A 26 10.873 10.991 -0.829 1.00 0.00 H new ATOM 0 HE ARG A 26 9.074 9.014 -0.205 1.00 0.00 H new ATOM 0 HH11 ARG A 26 10.900 11.273 1.808 1.00 0.00 H new ATOM 0 HH12 ARG A 26 9.611 11.423 3.007 1.00 0.00 H new ATOM 0 HH21 ARG A 26 7.414 9.243 1.324 1.00 0.00 H new ATOM 0 HH22 ARG A 26 7.649 10.280 2.735 1.00 0.00 H new ATOM 410 N SER A 27 12.198 5.181 0.520 1.00 0.00 N ATOM 411 CA SER A 27 12.689 4.110 1.370 1.00 0.00 C ATOM 412 C SER A 27 11.640 3.781 2.423 1.00 0.00 C ATOM 413 O SER A 27 11.955 3.355 3.536 1.00 0.00 O ATOM 414 CB SER A 27 14.008 4.528 2.023 1.00 0.00 C ATOM 415 OG SER A 27 13.964 5.883 2.441 1.00 0.00 O ATOM 0 H SER A 27 11.555 5.819 0.989 1.00 0.00 H new ATOM 0 HA SER A 27 12.874 3.218 0.771 1.00 0.00 H new ATOM 0 HB2 SER A 27 14.213 3.886 2.880 1.00 0.00 H new ATOM 0 HB3 SER A 27 14.827 4.388 1.317 1.00 0.00 H new ATOM 0 HG SER A 27 14.818 6.125 2.857 1.00 0.00 H new ATOM 421 N GLN A 28 10.383 3.990 2.054 1.00 0.00 N ATOM 422 CA GLN A 28 9.260 3.739 2.944 1.00 0.00 C ATOM 423 C GLN A 28 8.129 3.048 2.198 1.00 0.00 C ATOM 424 O GLN A 28 7.831 3.386 1.054 1.00 0.00 O ATOM 425 CB GLN A 28 8.731 5.053 3.522 1.00 0.00 C ATOM 426 CG GLN A 28 9.740 5.833 4.345 1.00 0.00 C ATOM 427 CD GLN A 28 9.205 7.187 4.764 1.00 0.00 C ATOM 428 OE1 GLN A 28 8.153 7.286 5.394 1.00 0.00 O ATOM 429 NE2 GLN A 28 9.925 8.242 4.419 1.00 0.00 N ATOM 0 H GLN A 28 10.115 4.337 1.133 1.00 0.00 H new ATOM 0 HA GLN A 28 9.613 3.097 3.751 1.00 0.00 H new ATOM 0 HB2 GLN A 28 8.386 5.683 2.702 1.00 0.00 H new ATOM 0 HB3 GLN A 28 7.863 4.837 4.145 1.00 0.00 H new ATOM 0 HG2 GLN A 28 10.006 5.258 5.232 1.00 0.00 H new ATOM 0 HG3 GLN A 28 10.654 5.967 3.766 1.00 0.00 H new ATOM 0 HE21 GLN A 28 10.792 8.119 3.896 1.00 0.00 H new ATOM 0 HE22 GLN A 28 9.613 9.179 4.676 1.00 0.00 H new ATOM 438 N CYS A 29 7.487 2.104 2.860 1.00 0.00 N ATOM 439 CA CYS A 29 6.364 1.396 2.271 1.00 0.00 C ATOM 440 C CYS A 29 5.165 2.336 2.206 1.00 0.00 C ATOM 441 O CYS A 29 4.783 2.937 3.212 1.00 0.00 O ATOM 442 CB CYS A 29 6.031 0.151 3.101 1.00 0.00 C ATOM 443 SG CYS A 29 4.518 -0.728 2.583 1.00 0.00 S ATOM 0 H CYS A 29 7.724 1.809 3.807 1.00 0.00 H new ATOM 0 HA CYS A 29 6.621 1.071 1.263 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.872 -0.540 3.048 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.925 0.445 4.145 1.00 0.00 H new ATOM 448 N LYS A 30 4.588 2.483 1.028 1.00 0.00 N ATOM 449 CA LYS A 30 3.451 3.366 0.853 1.00 0.00 C ATOM 450 C LYS A 30 2.213 2.572 0.464 1.00 0.00 C ATOM 451 O LYS A 30 2.210 1.851 -0.535 1.00 0.00 O ATOM 452 CB LYS A 30 3.753 4.423 -0.215 1.00 0.00 C ATOM 453 CG LYS A 30 2.665 5.479 -0.350 1.00 0.00 C ATOM 454 CD LYS A 30 2.624 6.387 0.867 1.00 0.00 C ATOM 455 CE LYS A 30 3.897 7.207 0.992 1.00 0.00 C ATOM 456 NZ LYS A 30 3.978 7.912 2.296 1.00 0.00 N ATOM 0 H LYS A 30 4.888 2.003 0.179 1.00 0.00 H new ATOM 0 HA LYS A 30 3.260 3.869 1.801 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.696 4.913 0.027 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.889 3.928 -1.177 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.843 6.075 -1.245 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.697 4.993 -0.477 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.765 7.055 0.796 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.487 5.786 1.766 1.00 0.00 H new ATOM 0 HE2 LYS A 30 4.762 6.553 0.879 1.00 0.00 H new ATOM 0 HE3 LYS A 30 3.940 7.936 0.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 4.861 8.460 2.340 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 3.167 8.555 2.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 3.963 7.216 3.069 1.00 0.00 H new ATOM 470 N CYS A 31 1.165 2.718 1.254 1.00 0.00 N ATOM 471 CA CYS A 31 -0.084 2.029 0.994 1.00 0.00 C ATOM 472 C CYS A 31 -1.068 2.960 0.311 1.00 0.00 C ATOM 473 O CYS A 31 -1.251 4.104 0.735 1.00 0.00 O ATOM 474 CB CYS A 31 -0.699 1.511 2.290 1.00 0.00 C ATOM 475 SG CYS A 31 0.324 0.298 3.185 1.00 0.00 S ATOM 0 H CYS A 31 1.155 3.310 2.084 1.00 0.00 H new ATOM 0 HA CYS A 31 0.131 1.183 0.341 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.894 2.358 2.948 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -1.663 1.056 2.063 1.00 0.00 H new ATOM 480 N VAL A 32 -1.704 2.470 -0.738 1.00 0.00 N ATOM 481 CA VAL A 32 -2.677 3.254 -1.468 1.00 0.00 C ATOM 482 C VAL A 32 -4.065 2.709 -1.192 1.00 0.00 C ATOM 483 O VAL A 32 -4.328 1.519 -1.390 1.00 0.00 O ATOM 484 CB VAL A 32 -2.387 3.238 -2.975 1.00 0.00 C ATOM 485 CG1 VAL A 32 -3.287 4.216 -3.714 1.00 0.00 C ATOM 486 CG2 VAL A 32 -0.922 3.551 -3.214 1.00 0.00 C ATOM 0 H VAL A 32 -1.561 1.528 -1.103 1.00 0.00 H new ATOM 0 HA VAL A 32 -2.616 4.289 -1.132 1.00 0.00 H new ATOM 0 HB VAL A 32 -2.601 2.243 -3.366 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -3.061 4.185 -4.780 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -4.330 3.941 -3.556 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -3.116 5.224 -3.336 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -0.717 3.539 -4.285 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -0.690 4.537 -2.811 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -0.304 2.802 -2.718 1.00 0.00 H new ATOM 496 N PHE A 33 -4.931 3.570 -0.701 1.00 0.00 N ATOM 497 CA PHE A 33 -6.280 3.181 -0.349 1.00 0.00 C ATOM 498 C PHE A 33 -7.211 4.375 -0.415 1.00 0.00 C ATOM 499 O PHE A 33 -6.793 5.517 -0.208 1.00 0.00 O ATOM 500 CB PHE A 33 -6.291 2.581 1.062 1.00 0.00 C ATOM 501 CG PHE A 33 -5.760 3.517 2.117 1.00 0.00 C ATOM 502 CD1 PHE A 33 -4.395 3.644 2.327 1.00 0.00 C ATOM 503 CD2 PHE A 33 -6.624 4.276 2.889 1.00 0.00 C ATOM 504 CE1 PHE A 33 -3.904 4.506 3.287 1.00 0.00 C ATOM 505 CE2 PHE A 33 -6.137 5.142 3.849 1.00 0.00 C ATOM 506 CZ PHE A 33 -4.776 5.256 4.049 1.00 0.00 C ATOM 0 H PHE A 33 -4.721 4.554 -0.535 1.00 0.00 H new ATOM 0 HA PHE A 33 -6.629 2.433 -1.061 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -7.311 2.297 1.320 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -5.696 1.668 1.065 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -3.707 3.061 1.732 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -7.690 4.190 2.739 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -2.839 4.593 3.441 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -6.821 5.730 4.443 1.00 0.00 H new ATOM 0 HZ PHE A 33 -4.394 5.931 4.801 1.00 0.00 H new ATOM 516 N VAL A 34 -8.465 4.108 -0.706 1.00 0.00 N ATOM 517 CA VAL A 34 -9.458 5.158 -0.790 1.00 0.00 C ATOM 518 C VAL A 34 -10.274 5.238 0.485 1.00 0.00 C ATOM 519 O VAL A 34 -10.266 4.321 1.304 1.00 0.00 O ATOM 520 CB VAL A 34 -10.406 4.971 -1.987 1.00 0.00 C ATOM 521 CG1 VAL A 34 -9.680 5.271 -3.282 1.00 0.00 C ATOM 522 CG2 VAL A 34 -10.984 3.567 -2.006 1.00 0.00 C ATOM 0 H VAL A 34 -8.823 3.170 -0.889 1.00 0.00 H new ATOM 0 HA VAL A 34 -8.909 6.089 -0.932 1.00 0.00 H new ATOM 0 HB VAL A 34 -11.234 5.672 -1.883 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -10.362 5.135 -4.121 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -9.322 6.300 -3.268 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -8.833 4.594 -3.389 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -11.651 3.460 -2.861 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -10.174 2.841 -2.084 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -11.542 3.391 -1.086 1.00 0.00 H new