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= -1.42 K(o=-1.4,f=-2.6!) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 SER OG : rot -48:sc= -2.18! USER MOD Single : A 10 THR OG1 : rot 72:sc= 0.942 USER MOD Single : A 12 GLN : amide:sc= -0.0134 K(o=-0.013,f=-1.7!) USER MOD Single : A 14 GLN : amide:sc= -0.286 X(o=-0.29,f=-0.62) USER MOD Single : A 15 HIS : no HD1:sc= -0.367 X(o=-0.37,f=-0.44) USER MOD Single : A 16 SER OG : rot 180:sc= 0.0309 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 -47:sc= 0.325 USER MOD Single : A 28 GLN :FLIP amide:sc= 0 F(o=-1.1!,f=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 23 N ASN A 3 10.766 -3.495 0.718 1.00 0.00 N ATOM 24 CA ASN A 3 10.525 -4.577 -0.223 1.00 0.00 C ATOM 25 C ASN A 3 9.148 -4.398 -0.860 1.00 0.00 C ATOM 26 O ASN A 3 8.164 -4.174 -0.161 1.00 0.00 O ATOM 27 CB ASN A 3 10.616 -5.918 0.517 1.00 0.00 C ATOM 28 CG ASN A 3 10.377 -7.136 -0.361 1.00 0.00 C ATOM 29 OD1 ASN A 3 9.979 -8.191 0.130 1.00 0.00 O ATOM 30 ND2 ASN A 3 10.641 -7.017 -1.645 1.00 0.00 N ATOM 0 HA ASN A 3 11.275 -4.563 -1.014 1.00 0.00 H new ATOM 0 HB2 ASN A 3 11.603 -6.002 0.973 1.00 0.00 H new ATOM 0 HB3 ASN A 3 9.888 -5.922 1.329 1.00 0.00 H new ATOM 0 HD21 ASN A 3 10.517 -7.816 -2.267 1.00 0.00 H new ATOM 0 HD22 ASN A 3 10.970 -6.126 -2.018 1.00 0.00 H new ATOM 37 N PHE A 4 9.082 -4.475 -2.182 1.00 0.00 N ATOM 38 CA PHE A 4 7.819 -4.304 -2.892 1.00 0.00 C ATOM 39 C PHE A 4 6.819 -5.390 -2.502 1.00 0.00 C ATOM 40 O PHE A 4 5.684 -5.092 -2.126 1.00 0.00 O ATOM 41 CB PHE A 4 8.041 -4.322 -4.405 1.00 0.00 C ATOM 42 CG PHE A 4 6.764 -4.247 -5.195 1.00 0.00 C ATOM 43 CD1 PHE A 4 5.866 -3.212 -4.990 1.00 0.00 C ATOM 44 CD2 PHE A 4 6.460 -5.215 -6.137 1.00 0.00 C ATOM 45 CE1 PHE A 4 4.689 -3.146 -5.710 1.00 0.00 C ATOM 46 CE2 PHE A 4 5.284 -5.154 -6.858 1.00 0.00 C ATOM 47 CZ PHE A 4 4.398 -4.118 -6.644 1.00 0.00 C ATOM 0 H PHE A 4 9.885 -4.654 -2.785 1.00 0.00 H new ATOM 0 HA PHE A 4 7.409 -3.335 -2.607 1.00 0.00 H new ATOM 0 HB2 PHE A 4 8.681 -3.484 -4.681 1.00 0.00 H new ATOM 0 HB3 PHE A 4 8.575 -5.233 -4.676 1.00 0.00 H new ATOM 0 HD1 PHE A 4 6.089 -2.449 -4.259 1.00 0.00 H new ATOM 0 HD2 PHE A 4 7.151 -6.027 -6.310 1.00 0.00 H new ATOM 0 HE1 PHE A 4 3.997 -2.334 -5.542 1.00 0.00 H new ATOM 0 HE2 PHE A 4 5.058 -5.916 -7.589 1.00 0.00 H new ATOM 0 HZ PHE A 4 3.478 -4.068 -7.207 1.00 0.00 H new ATOM 57 N GLN A 5 7.252 -6.640 -2.592 1.00 0.00 N ATOM 58 CA GLN A 5 6.403 -7.778 -2.253 1.00 0.00 C ATOM 59 C GLN A 5 5.926 -7.690 -0.807 1.00 0.00 C ATOM 60 O GLN A 5 4.760 -7.962 -0.511 1.00 0.00 O ATOM 61 CB GLN A 5 7.155 -9.091 -2.473 1.00 0.00 C ATOM 62 CG GLN A 5 7.489 -9.369 -3.928 1.00 0.00 C ATOM 63 CD GLN A 5 8.271 -10.655 -4.109 1.00 0.00 C ATOM 64 OE1 GLN A 5 9.370 -10.807 -3.577 1.00 0.00 O ATOM 65 NE2 GLN A 5 7.711 -11.588 -4.857 1.00 0.00 N ATOM 0 H GLN A 5 8.191 -6.894 -2.898 1.00 0.00 H new ATOM 0 HA GLN A 5 5.532 -7.753 -2.908 1.00 0.00 H new ATOM 0 HB2 GLN A 5 8.079 -9.071 -1.895 1.00 0.00 H new ATOM 0 HB3 GLN A 5 6.554 -9.913 -2.084 1.00 0.00 H new ATOM 0 HG2 GLN A 5 6.566 -9.425 -4.505 1.00 0.00 H new ATOM 0 HG3 GLN A 5 8.067 -8.537 -4.330 1.00 0.00 H new ATOM 0 HE21 GLN A 5 6.798 -11.422 -5.280 1.00 0.00 H new ATOM 0 HE22 GLN A 5 8.191 -12.474 -5.011 1.00 0.00 H new ATOM 74 N SER A 6 6.832 -7.303 0.082 1.00 0.00 N ATOM 75 CA SER A 6 6.510 -7.176 1.496 1.00 0.00 C ATOM 76 C SER A 6 5.514 -6.039 1.711 1.00 0.00 C ATOM 77 O SER A 6 4.538 -6.186 2.445 1.00 0.00 O ATOM 78 CB SER A 6 7.787 -6.928 2.308 1.00 0.00 C ATOM 79 OG SER A 6 8.182 -5.570 2.253 1.00 0.00 O ATOM 0 H SER A 6 7.797 -7.071 -0.153 1.00 0.00 H new ATOM 0 HA SER A 6 6.054 -8.105 1.837 1.00 0.00 H new ATOM 0 HB2 SER A 6 7.622 -7.218 3.346 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.591 -7.557 1.925 1.00 0.00 H new ATOM 0 HG SER A 6 8.175 -5.265 1.322 1.00 0.00 H new ATOM 85 N CYS A 7 5.775 -4.908 1.060 1.00 0.00 N ATOM 86 CA CYS A 7 4.919 -3.735 1.165 1.00 0.00 C ATOM 87 C CYS A 7 3.512 -4.076 0.697 1.00 0.00 C ATOM 88 O CYS A 7 2.529 -3.754 1.365 1.00 0.00 O ATOM 89 CB CYS A 7 5.497 -2.586 0.332 1.00 0.00 C ATOM 90 SG CYS A 7 4.651 -0.988 0.556 1.00 0.00 S ATOM 0 H CYS A 7 6.582 -4.782 0.449 1.00 0.00 H new ATOM 0 HA CYS A 7 4.873 -3.419 2.207 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.550 -2.464 0.586 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.454 -2.861 -0.722 1.00 0.00 H new ATOM 95 N TRP A 8 3.429 -4.756 -0.441 1.00 0.00 N ATOM 96 CA TRP A 8 2.155 -5.168 -0.999 1.00 0.00 C ATOM 97 C TRP A 8 1.396 -6.030 0.002 1.00 0.00 C ATOM 98 O TRP A 8 0.214 -5.809 0.253 1.00 0.00 O ATOM 99 CB TRP A 8 2.386 -5.948 -2.294 1.00 0.00 C ATOM 100 CG TRP A 8 1.121 -6.302 -3.011 1.00 0.00 C ATOM 101 CD1 TRP A 8 0.365 -7.427 -2.843 1.00 0.00 C ATOM 102 CD2 TRP A 8 0.474 -5.533 -4.028 1.00 0.00 C ATOM 103 NE1 TRP A 8 -0.721 -7.391 -3.676 1.00 0.00 N ATOM 104 CE2 TRP A 8 -0.675 -6.241 -4.418 1.00 0.00 C ATOM 105 CE3 TRP A 8 0.754 -4.310 -4.641 1.00 0.00 C ATOM 106 CZ2 TRP A 8 -1.545 -5.766 -5.395 1.00 0.00 C ATOM 107 CZ3 TRP A 8 -0.108 -3.841 -5.611 1.00 0.00 C ATOM 108 CH2 TRP A 8 -1.246 -4.567 -5.980 1.00 0.00 C ATOM 0 H TRP A 8 4.239 -5.033 -0.996 1.00 0.00 H new ATOM 0 HA TRP A 8 1.560 -4.281 -1.217 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.017 -5.357 -2.957 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.933 -6.863 -2.065 1.00 0.00 H new ATOM 0 HD1 TRP A 8 0.591 -8.228 -2.154 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -1.447 -8.105 -3.734 1.00 0.00 H new ATOM 0 HE3 TRP A 8 1.629 -3.742 -4.361 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -2.424 -6.324 -5.681 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 0.099 -2.897 -6.094 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -1.901 -4.172 -6.742 1.00 0.00 H new ATOM 119 N ALA A 9 2.092 -7.005 0.578 1.00 0.00 N ATOM 120 CA ALA A 9 1.496 -7.903 1.559 1.00 0.00 C ATOM 121 C ALA A 9 1.003 -7.136 2.780 1.00 0.00 C ATOM 122 O ALA A 9 -0.101 -7.376 3.271 1.00 0.00 O ATOM 123 CB ALA A 9 2.497 -8.969 1.975 1.00 0.00 C ATOM 0 H ALA A 9 3.075 -7.193 0.380 1.00 0.00 H new ATOM 0 HA ALA A 9 0.636 -8.386 1.095 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.038 -9.633 2.708 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.798 -9.546 1.101 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.374 -8.493 2.415 1.00 0.00 H new ATOM 129 N THR A 10 1.820 -6.209 3.261 1.00 0.00 N ATOM 130 CA THR A 10 1.464 -5.406 4.414 1.00 0.00 C ATOM 131 C THR A 10 0.226 -4.557 4.114 1.00 0.00 C ATOM 132 O THR A 10 -0.744 -4.567 4.872 1.00 0.00 O ATOM 133 CB THR A 10 2.642 -4.499 4.822 1.00 0.00 C ATOM 134 OG1 THR A 10 3.816 -5.296 5.037 1.00 0.00 O ATOM 135 CG2 THR A 10 2.325 -3.712 6.085 1.00 0.00 C ATOM 0 H THR A 10 2.736 -5.997 2.866 1.00 0.00 H new ATOM 0 HA THR A 10 1.235 -6.077 5.242 1.00 0.00 H new ATOM 0 HB THR A 10 2.817 -3.790 4.013 1.00 0.00 H new ATOM 0 HG1 THR A 10 4.152 -5.622 4.176 1.00 0.00 H new ATOM 0 HG21 THR A 10 3.176 -3.083 6.345 1.00 0.00 H new ATOM 0 HG22 THR A 10 1.450 -3.085 5.913 1.00 0.00 H new ATOM 0 HG23 THR A 10 2.122 -4.403 6.903 1.00 0.00 H new ATOM 143 N CYS A 11 0.263 -3.844 2.996 1.00 0.00 N ATOM 144 CA CYS A 11 -0.848 -2.996 2.574 1.00 0.00 C ATOM 145 C CYS A 11 -2.116 -3.812 2.330 1.00 0.00 C ATOM 146 O CYS A 11 -3.211 -3.384 2.699 1.00 0.00 O ATOM 147 CB CYS A 11 -0.456 -2.229 1.315 1.00 0.00 C ATOM 148 SG CYS A 11 0.955 -1.105 1.556 1.00 0.00 S ATOM 0 H CYS A 11 1.059 -3.836 2.358 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.064 -2.290 3.376 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.212 -2.941 0.527 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.314 -1.653 0.969 1.00 0.00 H new ATOM 153 N GLN A 12 -1.959 -4.982 1.717 1.00 0.00 N ATOM 154 CA GLN A 12 -3.084 -5.864 1.425 1.00 0.00 C ATOM 155 C GLN A 12 -3.747 -6.316 2.724 1.00 0.00 C ATOM 156 O GLN A 12 -4.968 -6.442 2.804 1.00 0.00 O ATOM 157 CB GLN A 12 -2.601 -7.071 0.607 1.00 0.00 C ATOM 158 CG GLN A 12 -3.716 -7.898 -0.021 1.00 0.00 C ATOM 159 CD GLN A 12 -3.994 -9.189 0.725 1.00 0.00 C ATOM 160 OE1 GLN A 12 -4.421 -9.182 1.879 1.00 0.00 O ATOM 161 NE2 GLN A 12 -3.752 -10.314 0.071 1.00 0.00 N ATOM 0 H GLN A 12 -1.055 -5.343 1.411 1.00 0.00 H new ATOM 0 HA GLN A 12 -3.824 -5.322 0.836 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -1.940 -6.716 -0.184 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -2.007 -7.717 1.253 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -4.628 -7.301 -0.054 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -3.450 -8.131 -1.052 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -3.398 -10.282 -0.885 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -3.919 -11.213 0.523 1.00 0.00 H new ATOM 170 N ALA A 13 -2.928 -6.551 3.738 1.00 0.00 N ATOM 171 CA ALA A 13 -3.420 -6.980 5.039 1.00 0.00 C ATOM 172 C ALA A 13 -4.061 -5.823 5.800 1.00 0.00 C ATOM 173 O ALA A 13 -5.128 -5.972 6.395 1.00 0.00 O ATOM 174 CB ALA A 13 -2.288 -7.575 5.859 1.00 0.00 C ATOM 0 H ALA A 13 -1.914 -6.451 3.684 1.00 0.00 H new ATOM 0 HA ALA A 13 -4.183 -7.741 4.873 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -2.669 -7.892 6.830 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.872 -8.435 5.334 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.509 -6.826 6.002 1.00 0.00 H new ATOM 180 N GLN A 14 -3.390 -4.677 5.792 1.00 0.00 N ATOM 181 CA GLN A 14 -3.874 -3.494 6.497 1.00 0.00 C ATOM 182 C GLN A 14 -5.165 -2.956 5.889 1.00 0.00 C ATOM 183 O GLN A 14 -6.063 -2.520 6.608 1.00 0.00 O ATOM 184 CB GLN A 14 -2.809 -2.393 6.493 1.00 0.00 C ATOM 185 CG GLN A 14 -1.518 -2.782 7.197 1.00 0.00 C ATOM 186 CD GLN A 14 -0.482 -1.675 7.177 1.00 0.00 C ATOM 187 OE1 GLN A 14 -0.144 -1.138 6.121 1.00 0.00 O ATOM 188 NE2 GLN A 14 0.041 -1.332 8.343 1.00 0.00 N ATOM 0 H GLN A 14 -2.505 -4.541 5.303 1.00 0.00 H new ATOM 0 HA GLN A 14 -4.083 -3.797 7.523 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -2.582 -2.124 5.461 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.218 -1.503 6.971 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.739 -3.048 8.231 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.103 -3.670 6.721 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.265 -1.800 9.196 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.750 -0.600 8.388 1.00 0.00 H new ATOM 197 N HIS A 15 -5.248 -2.959 4.567 1.00 0.00 N ATOM 198 CA HIS A 15 -6.421 -2.441 3.885 1.00 0.00 C ATOM 199 C HIS A 15 -7.266 -3.557 3.294 1.00 0.00 C ATOM 200 O HIS A 15 -6.759 -4.428 2.591 1.00 0.00 O ATOM 201 CB HIS A 15 -5.993 -1.444 2.809 1.00 0.00 C ATOM 202 CG HIS A 15 -5.208 -0.309 3.378 1.00 0.00 C ATOM 203 ND1 HIS A 15 -5.742 0.588 4.272 1.00 0.00 N ATOM 204 CD2 HIS A 15 -3.902 0.023 3.247 1.00 0.00 C ATOM 205 CE1 HIS A 15 -4.804 1.420 4.670 1.00 0.00 C ATOM 206 NE2 HIS A 15 -3.671 1.102 4.067 1.00 0.00 N ATOM 0 H HIS A 15 -4.519 -3.313 3.948 1.00 0.00 H new ATOM 0 HA HIS A 15 -7.044 -1.927 4.616 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -5.394 -1.958 2.057 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -6.877 -1.056 2.303 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -3.177 -0.468 2.616 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -4.937 2.229 5.373 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -2.777 1.577 4.190 1.00 0.00 H new ATOM 215 N SER A 16 -8.554 -3.523 3.596 1.00 0.00 N ATOM 216 CA SER A 16 -9.490 -4.528 3.117 1.00 0.00 C ATOM 217 C SER A 16 -9.916 -4.261 1.671 1.00 0.00 C ATOM 218 O SER A 16 -9.084 -4.196 0.765 1.00 0.00 O ATOM 219 CB SER A 16 -10.709 -4.561 4.037 1.00 0.00 C ATOM 220 OG SER A 16 -11.188 -3.249 4.279 1.00 0.00 O ATOM 0 H SER A 16 -8.979 -2.801 4.178 1.00 0.00 H new ATOM 0 HA SER A 16 -8.993 -5.498 3.132 1.00 0.00 H new ATOM 0 HB2 SER A 16 -11.497 -5.164 3.584 1.00 0.00 H new ATOM 0 HB3 SER A 16 -10.446 -5.038 4.981 1.00 0.00 H new ATOM 0 HG SER A 16 -11.970 -3.290 4.869 1.00 0.00 H new ATOM 226 N ILE A 17 -11.220 -4.107 1.465 1.00 0.00 N ATOM 227 CA ILE A 17 -11.779 -3.856 0.137 1.00 0.00 C ATOM 228 C ILE A 17 -11.432 -2.457 -0.367 1.00 0.00 C ATOM 229 O ILE A 17 -11.805 -2.073 -1.478 1.00 0.00 O ATOM 230 CB ILE A 17 -13.313 -4.027 0.134 1.00 0.00 C ATOM 231 CG1 ILE A 17 -13.985 -2.919 0.948 1.00 0.00 C ATOM 232 CG2 ILE A 17 -13.682 -5.389 0.694 1.00 0.00 C ATOM 233 CD1 ILE A 17 -15.496 -2.953 0.893 1.00 0.00 C ATOM 0 H ILE A 17 -11.917 -4.152 2.208 1.00 0.00 H new ATOM 0 HA ILE A 17 -11.333 -4.592 -0.532 1.00 0.00 H new ATOM 0 HB ILE A 17 -13.668 -3.956 -0.894 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -13.667 -3.000 1.987 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -13.639 -1.952 0.583 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -14.766 -5.503 0.689 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -13.232 -6.169 0.080 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -13.313 -5.474 1.716 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -15.900 -2.138 1.493 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -15.825 -2.841 -0.140 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -15.853 -3.905 1.286 1.00 0.00 H new ATOM 245 N TYR A 18 -10.722 -1.701 0.453 1.00 0.00 N ATOM 246 CA TYR A 18 -10.325 -0.348 0.101 1.00 0.00 C ATOM 247 C TYR A 18 -8.899 -0.335 -0.430 1.00 0.00 C ATOM 248 O TYR A 18 -8.414 0.690 -0.913 1.00 0.00 O ATOM 249 CB TYR A 18 -10.426 0.581 1.313 1.00 0.00 C ATOM 250 CG TYR A 18 -11.827 0.770 1.856 1.00 0.00 C ATOM 251 CD1 TYR A 18 -12.524 -0.277 2.451 1.00 0.00 C ATOM 252 CD2 TYR A 18 -12.443 2.013 1.793 1.00 0.00 C ATOM 253 CE1 TYR A 18 -13.794 -0.087 2.961 1.00 0.00 C ATOM 254 CE2 TYR A 18 -13.709 2.210 2.305 1.00 0.00 C ATOM 255 CZ TYR A 18 -14.381 1.158 2.887 1.00 0.00 C ATOM 256 OH TYR A 18 -15.641 1.353 3.403 1.00 0.00 O ATOM 0 H TYR A 18 -10.406 -2.004 1.374 1.00 0.00 H new ATOM 0 HA TYR A 18 -11.002 0.009 -0.675 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -9.794 0.187 2.109 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -10.023 1.556 1.040 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -12.065 -1.253 2.515 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -11.922 2.841 1.335 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -14.325 -0.910 3.416 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -14.171 3.185 2.250 1.00 0.00 H new ATOM 0 HH TYR A 18 -15.908 2.287 3.271 1.00 0.00 H new ATOM 266 N PHE A 19 -8.232 -1.479 -0.334 1.00 0.00 N ATOM 267 CA PHE A 19 -6.860 -1.612 -0.800 1.00 0.00 C ATOM 268 C PHE A 19 -6.785 -1.502 -2.316 1.00 0.00 C ATOM 269 O PHE A 19 -7.442 -2.253 -3.040 1.00 0.00 O ATOM 270 CB PHE A 19 -6.273 -2.953 -0.349 1.00 0.00 C ATOM 271 CG PHE A 19 -4.921 -3.258 -0.923 1.00 0.00 C ATOM 272 CD1 PHE A 19 -3.826 -2.475 -0.610 1.00 0.00 C ATOM 273 CD2 PHE A 19 -4.750 -4.337 -1.770 1.00 0.00 C ATOM 274 CE1 PHE A 19 -2.581 -2.763 -1.136 1.00 0.00 C ATOM 275 CE2 PHE A 19 -3.509 -4.630 -2.301 1.00 0.00 C ATOM 276 CZ PHE A 19 -2.423 -3.842 -1.983 1.00 0.00 C ATOM 0 H PHE A 19 -8.624 -2.332 0.065 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.278 -0.800 -0.365 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.203 -2.958 0.739 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -6.962 -3.750 -0.628 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -3.944 -1.630 0.052 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -5.597 -4.959 -2.020 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.732 -2.144 -0.885 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.390 -5.474 -2.964 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.451 -4.068 -2.396 1.00 0.00 H new ATOM 286 N ARG A 20 -5.964 -0.581 -2.788 1.00 0.00 N ATOM 287 CA ARG A 20 -5.777 -0.392 -4.212 1.00 0.00 C ATOM 288 C ARG A 20 -4.494 -1.087 -4.638 1.00 0.00 C ATOM 289 O ARG A 20 -4.526 -2.193 -5.180 1.00 0.00 O ATOM 290 CB ARG A 20 -5.739 1.105 -4.544 1.00 0.00 C ATOM 291 CG ARG A 20 -5.522 1.420 -6.019 1.00 0.00 C ATOM 292 CD ARG A 20 -6.455 0.627 -6.927 1.00 0.00 C ATOM 293 NE ARG A 20 -7.862 0.710 -6.524 1.00 0.00 N ATOM 294 CZ ARG A 20 -8.603 1.820 -6.569 1.00 0.00 C ATOM 295 NH1 ARG A 20 -8.097 2.962 -7.022 1.00 0.00 N ATOM 296 NH2 ARG A 20 -9.869 1.782 -6.182 1.00 0.00 N ATOM 0 H ARG A 20 -5.415 0.049 -2.202 1.00 0.00 H new ATOM 0 HA ARG A 20 -6.611 -0.830 -4.760 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -6.676 1.559 -4.223 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -4.943 1.573 -3.965 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -5.676 2.486 -6.186 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.488 1.202 -6.286 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -6.354 0.993 -7.949 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -6.146 -0.418 -6.931 1.00 0.00 H new ATOM 0 HE ARG A 20 -8.308 -0.142 -6.184 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -7.129 3.000 -7.342 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -8.676 3.801 -7.050 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -10.275 0.907 -5.851 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -10.438 2.628 -6.215 1.00 0.00 H new ATOM 310 N ARG A 21 -3.367 -0.452 -4.358 1.00 0.00 N ATOM 311 CA ARG A 21 -2.072 -1.022 -4.674 1.00 0.00 C ATOM 312 C ARG A 21 -1.065 -0.663 -3.588 1.00 0.00 C ATOM 313 O ARG A 21 -1.411 -0.005 -2.604 1.00 0.00 O ATOM 314 CB ARG A 21 -1.573 -0.557 -6.041 1.00 0.00 C ATOM 315 CG ARG A 21 -1.356 0.938 -6.149 1.00 0.00 C ATOM 316 CD ARG A 21 -0.329 1.252 -7.215 1.00 0.00 C ATOM 317 NE ARG A 21 -0.099 2.682 -7.359 1.00 0.00 N ATOM 318 CZ ARG A 21 0.974 3.197 -7.951 1.00 0.00 C ATOM 319 NH1 ARG A 21 1.964 2.398 -8.335 1.00 0.00 N ATOM 320 NH2 ARG A 21 1.072 4.507 -8.134 1.00 0.00 N ATOM 0 H ARG A 21 -3.326 0.463 -3.910 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.181 -2.106 -4.716 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.635 -1.066 -6.265 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.292 -0.864 -6.801 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -2.298 1.431 -6.388 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.024 1.333 -5.189 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.611 0.759 -6.967 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -0.662 0.842 -8.169 1.00 0.00 H new ATOM 0 HE ARG A 21 -0.799 3.323 -6.986 1.00 0.00 H new ATOM 0 HH11 ARG A 21 1.899 1.393 -8.175 1.00 0.00 H new ATOM 0 HH12 ARG A 21 2.789 2.790 -8.790 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.322 5.123 -7.820 1.00 0.00 H new ATOM 0 HH22 ARG A 21 1.897 4.898 -8.589 1.00 0.00 H new ATOM 334 N ALA A 22 0.172 -1.089 -3.775 1.00 0.00 N ATOM 335 CA ALA A 22 1.237 -0.810 -2.826 1.00 0.00 C ATOM 336 C ALA A 22 2.538 -0.539 -3.558 1.00 0.00 C ATOM 337 O ALA A 22 2.740 -1.023 -4.674 1.00 0.00 O ATOM 338 CB ALA A 22 1.405 -1.969 -1.858 1.00 0.00 C ATOM 0 H ALA A 22 0.466 -1.635 -4.585 1.00 0.00 H new ATOM 0 HA ALA A 22 0.967 0.079 -2.255 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.207 -1.743 -1.155 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.475 -2.124 -1.311 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.654 -2.873 -2.413 1.00 0.00 H new ATOM 344 N PHE A 23 3.408 0.232 -2.933 1.00 0.00 N ATOM 345 CA PHE A 23 4.699 0.569 -3.516 1.00 0.00 C ATOM 346 C PHE A 23 5.605 1.181 -2.462 1.00 0.00 C ATOM 347 O PHE A 23 5.138 1.626 -1.415 1.00 0.00 O ATOM 348 CB PHE A 23 4.536 1.533 -4.709 1.00 0.00 C ATOM 349 CG PHE A 23 3.959 2.888 -4.366 1.00 0.00 C ATOM 350 CD1 PHE A 23 4.716 3.846 -3.702 1.00 0.00 C ATOM 351 CD2 PHE A 23 2.658 3.206 -4.722 1.00 0.00 C ATOM 352 CE1 PHE A 23 4.187 5.085 -3.399 1.00 0.00 C ATOM 353 CE2 PHE A 23 2.123 4.444 -4.420 1.00 0.00 C ATOM 354 CZ PHE A 23 2.889 5.384 -3.759 1.00 0.00 C ATOM 0 H PHE A 23 3.244 0.641 -2.013 1.00 0.00 H new ATOM 0 HA PHE A 23 5.155 -0.349 -3.886 1.00 0.00 H new ATOM 0 HB2 PHE A 23 5.511 1.678 -5.174 1.00 0.00 H new ATOM 0 HB3 PHE A 23 3.895 1.060 -5.453 1.00 0.00 H new ATOM 0 HD1 PHE A 23 5.733 3.618 -3.419 1.00 0.00 H new ATOM 0 HD2 PHE A 23 2.054 2.477 -5.242 1.00 0.00 H new ATOM 0 HE1 PHE A 23 4.788 5.818 -2.881 1.00 0.00 H new ATOM 0 HE2 PHE A 23 1.106 4.676 -4.701 1.00 0.00 H new ATOM 0 HZ PHE A 23 2.472 6.352 -3.524 1.00 0.00 H new ATOM 364 N CYS A 24 6.893 1.231 -2.741 1.00 0.00 N ATOM 365 CA CYS A 24 7.825 1.829 -1.811 1.00 0.00 C ATOM 366 C CYS A 24 8.118 3.252 -2.239 1.00 0.00 C ATOM 367 O CYS A 24 8.613 3.497 -3.340 1.00 0.00 O ATOM 368 CB CYS A 24 9.129 1.035 -1.717 1.00 0.00 C ATOM 369 SG CYS A 24 10.477 1.952 -0.898 1.00 0.00 S ATOM 0 H CYS A 24 7.313 0.868 -3.597 1.00 0.00 H new ATOM 0 HA CYS A 24 7.366 1.821 -0.822 1.00 0.00 H new ATOM 0 HB2 CYS A 24 8.944 0.110 -1.171 1.00 0.00 H new ATOM 0 HB3 CYS A 24 9.448 0.754 -2.721 1.00 0.00 H new ATOM 0 HG CYS A 24 11.544 1.210 -0.857 1.00 0.00 H new ATOM 374 N ASP A 25 7.816 4.178 -1.360 1.00 0.00 N ATOM 375 CA ASP A 25 8.050 5.583 -1.616 1.00 0.00 C ATOM 376 C ASP A 25 9.341 5.975 -0.926 1.00 0.00 C ATOM 377 O ASP A 25 9.417 5.960 0.306 1.00 0.00 O ATOM 378 CB ASP A 25 6.857 6.397 -1.104 1.00 0.00 C ATOM 379 CG ASP A 25 6.996 7.892 -1.311 1.00 0.00 C ATOM 380 OD1 ASP A 25 8.006 8.342 -1.885 1.00 0.00 O ATOM 381 OD2 ASP A 25 6.083 8.635 -0.889 1.00 0.00 O ATOM 0 H ASP A 25 7.402 3.981 -0.449 1.00 0.00 H new ATOM 0 HA ASP A 25 8.148 5.783 -2.683 1.00 0.00 H new ATOM 0 HB2 ASP A 25 5.953 6.053 -1.607 1.00 0.00 H new ATOM 0 HB3 ASP A 25 6.725 6.199 -0.040 1.00 0.00 H new ATOM 386 N ARG A 26 10.363 6.274 -1.730 1.00 0.00 N ATOM 387 CA ARG A 26 11.687 6.622 -1.230 1.00 0.00 C ATOM 388 C ARG A 26 12.320 5.409 -0.548 1.00 0.00 C ATOM 389 O ARG A 26 13.045 4.639 -1.177 1.00 0.00 O ATOM 390 CB ARG A 26 11.613 7.810 -0.275 1.00 0.00 C ATOM 391 CG ARG A 26 11.289 9.121 -0.968 1.00 0.00 C ATOM 392 CD ARG A 26 10.612 10.089 -0.016 1.00 0.00 C ATOM 393 NE ARG A 26 9.192 9.781 0.148 1.00 0.00 N ATOM 394 CZ ARG A 26 8.438 10.234 1.147 1.00 0.00 C ATOM 395 NH1 ARG A 26 8.986 10.898 2.157 1.00 0.00 N ATOM 396 NH2 ARG A 26 7.134 9.994 1.150 1.00 0.00 N ATOM 0 H ARG A 26 10.292 6.281 -2.748 1.00 0.00 H new ATOM 0 HA ARG A 26 12.314 6.915 -2.072 1.00 0.00 H new ATOM 0 HB2 ARG A 26 10.855 7.611 0.483 1.00 0.00 H new ATOM 0 HB3 ARG A 26 12.566 7.908 0.245 1.00 0.00 H new ATOM 0 HG2 ARG A 26 12.205 9.567 -1.355 1.00 0.00 H new ATOM 0 HG3 ARG A 26 10.640 8.933 -1.823 1.00 0.00 H new ATOM 0 HD2 ARG A 26 11.107 10.052 0.954 1.00 0.00 H new ATOM 0 HD3 ARG A 26 10.723 11.106 -0.391 1.00 0.00 H new ATOM 0 HE ARG A 26 8.751 9.180 -0.548 1.00 0.00 H new ATOM 0 HH11 ARG A 26 9.992 11.065 2.172 1.00 0.00 H new ATOM 0 HH12 ARG A 26 8.401 11.242 2.919 1.00 0.00 H new ATOM 0 HH21 ARG A 26 6.711 9.464 0.388 1.00 0.00 H new ATOM 0 HH22 ARG A 26 6.554 10.340 1.914 1.00 0.00 H new ATOM 410 N SER A 27 12.008 5.228 0.724 1.00 0.00 N ATOM 411 CA SER A 27 12.508 4.101 1.492 1.00 0.00 C ATOM 412 C SER A 27 11.487 3.754 2.569 1.00 0.00 C ATOM 413 O SER A 27 11.829 3.321 3.670 1.00 0.00 O ATOM 414 CB SER A 27 13.868 4.443 2.111 1.00 0.00 C ATOM 415 OG SER A 27 14.472 3.306 2.708 1.00 0.00 O ATOM 0 H SER A 27 11.403 5.856 1.252 1.00 0.00 H new ATOM 0 HA SER A 27 12.650 3.238 0.841 1.00 0.00 H new ATOM 0 HB2 SER A 27 14.528 4.844 1.342 1.00 0.00 H new ATOM 0 HB3 SER A 27 13.741 5.224 2.861 1.00 0.00 H new ATOM 0 HG SER A 27 13.814 2.841 3.266 1.00 0.00 H new ATOM 421 N GLN A 28 10.221 3.959 2.232 1.00 0.00 N ATOM 422 CA GLN A 28 9.125 3.689 3.146 1.00 0.00 C ATOM 423 C GLN A 28 7.966 3.053 2.393 1.00 0.00 C ATOM 424 O GLN A 28 7.585 3.524 1.320 1.00 0.00 O ATOM 425 CB GLN A 28 8.643 4.988 3.801 1.00 0.00 C ATOM 426 CG GLN A 28 9.743 5.780 4.492 1.00 0.00 C ATOM 427 CD GLN A 28 9.274 7.132 5.003 1.00 0.00 C ATOM 428 OE1 GLN A 28 7.980 7.393 4.909 1.00 0.00 O flip ATOM 429 NE2 GLN A 28 10.071 7.934 5.488 1.00 0.00 N flip ATOM 0 H GLN A 28 9.928 4.315 1.322 1.00 0.00 H new ATOM 0 HA GLN A 28 9.481 3.007 3.918 1.00 0.00 H new ATOM 0 HB2 GLN A 28 8.181 5.616 3.040 1.00 0.00 H new ATOM 0 HB3 GLN A 28 7.869 4.749 4.530 1.00 0.00 H new ATOM 0 HG2 GLN A 28 10.132 5.198 5.327 1.00 0.00 H new ATOM 0 HG3 GLN A 28 10.568 5.928 3.795 1.00 0.00 H new ATOM 0 HE21 GLN A 28 11.062 7.698 5.544 1.00 0.00 H new ATOM 0 HE22 GLN A 28 9.741 8.835 5.834 1.00 0.00 H new ATOM 438 N CYS A 29 7.405 1.996 2.956 1.00 0.00 N ATOM 439 CA CYS A 29 6.277 1.314 2.341 1.00 0.00 C ATOM 440 C CYS A 29 5.069 2.246 2.320 1.00 0.00 C ATOM 441 O CYS A 29 4.664 2.772 3.359 1.00 0.00 O ATOM 442 CB CYS A 29 5.952 0.030 3.114 1.00 0.00 C ATOM 443 SG CYS A 29 4.438 -0.826 2.568 1.00 0.00 S ATOM 0 H CYS A 29 7.713 1.590 3.840 1.00 0.00 H new ATOM 0 HA CYS A 29 6.533 1.042 1.317 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.794 -0.656 3.022 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.854 0.274 4.172 1.00 0.00 H new ATOM 448 N LYS A 30 4.508 2.462 1.142 1.00 0.00 N ATOM 449 CA LYS A 30 3.360 3.337 1.001 1.00 0.00 C ATOM 450 C LYS A 30 2.157 2.544 0.513 1.00 0.00 C ATOM 451 O LYS A 30 2.215 1.872 -0.522 1.00 0.00 O ATOM 452 CB LYS A 30 3.674 4.481 0.031 1.00 0.00 C ATOM 453 CG LYS A 30 2.618 5.576 0.014 1.00 0.00 C ATOM 454 CD LYS A 30 2.603 6.367 1.315 1.00 0.00 C ATOM 455 CE LYS A 30 3.900 7.134 1.522 1.00 0.00 C ATOM 456 NZ LYS A 30 3.880 7.931 2.777 1.00 0.00 N ATOM 0 H LYS A 30 4.830 2.042 0.270 1.00 0.00 H new ATOM 0 HA LYS A 30 3.126 3.767 1.975 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.635 4.920 0.299 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.779 4.074 -0.975 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.808 6.252 -0.820 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.637 5.132 -0.153 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.765 7.064 1.307 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.444 5.687 2.152 1.00 0.00 H new ATOM 0 HE2 LYS A 30 4.735 6.434 1.550 1.00 0.00 H new ATOM 0 HE3 LYS A 30 4.069 7.797 0.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 4.782 8.438 2.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 3.099 8.617 2.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 3.745 7.296 3.589 1.00 0.00 H new ATOM 470 N CYS A 31 1.078 2.614 1.269 1.00 0.00 N ATOM 471 CA CYS A 31 -0.136 1.899 0.933 1.00 0.00 C ATOM 472 C CYS A 31 -1.146 2.811 0.259 1.00 0.00 C ATOM 473 O CYS A 31 -1.388 3.929 0.714 1.00 0.00 O ATOM 474 CB CYS A 31 -0.748 1.298 2.191 1.00 0.00 C ATOM 475 SG CYS A 31 0.335 0.117 3.048 1.00 0.00 S ATOM 0 H CYS A 31 1.019 3.164 2.126 1.00 0.00 H new ATOM 0 HA CYS A 31 0.124 1.104 0.234 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.005 2.104 2.878 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -1.678 0.796 1.926 1.00 0.00 H new ATOM 480 N VAL A 32 -1.747 2.322 -0.814 1.00 0.00 N ATOM 481 CA VAL A 32 -2.750 3.076 -1.540 1.00 0.00 C ATOM 482 C VAL A 32 -4.122 2.547 -1.172 1.00 0.00 C ATOM 483 O VAL A 32 -4.351 1.332 -1.183 1.00 0.00 O ATOM 484 CB VAL A 32 -2.539 2.977 -3.057 1.00 0.00 C ATOM 485 CG1 VAL A 32 -3.431 3.966 -3.790 1.00 0.00 C ATOM 486 CG2 VAL A 32 -1.077 3.209 -3.387 1.00 0.00 C ATOM 0 H VAL A 32 -1.554 1.399 -1.202 1.00 0.00 H new ATOM 0 HA VAL A 32 -2.665 4.127 -1.264 1.00 0.00 H new ATOM 0 HB VAL A 32 -2.815 1.976 -3.390 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -3.265 3.879 -4.864 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -4.475 3.750 -3.565 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -3.193 4.979 -3.467 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -0.932 3.138 -4.465 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -0.780 4.201 -3.045 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -0.467 2.456 -2.888 1.00 0.00 H new ATOM 496 N PHE A 33 -5.017 3.443 -0.804 1.00 0.00 N ATOM 497 CA PHE A 33 -6.345 3.048 -0.380 1.00 0.00 C ATOM 498 C PHE A 33 -7.348 4.176 -0.544 1.00 0.00 C ATOM 499 O PHE A 33 -6.997 5.358 -0.507 1.00 0.00 O ATOM 500 CB PHE A 33 -6.294 2.607 1.087 1.00 0.00 C ATOM 501 CG PHE A 33 -5.692 3.642 2.003 1.00 0.00 C ATOM 502 CD1 PHE A 33 -4.318 3.699 2.198 1.00 0.00 C ATOM 503 CD2 PHE A 33 -6.494 4.564 2.657 1.00 0.00 C ATOM 504 CE1 PHE A 33 -3.762 4.652 3.029 1.00 0.00 C ATOM 505 CE2 PHE A 33 -5.941 5.519 3.489 1.00 0.00 C ATOM 506 CZ PHE A 33 -4.574 5.562 3.675 1.00 0.00 C ATOM 0 H PHE A 33 -4.848 4.449 -0.790 1.00 0.00 H new ATOM 0 HA PHE A 33 -6.673 2.222 -1.011 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -7.305 2.377 1.425 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -5.716 1.686 1.162 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -3.677 2.990 1.694 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -7.564 4.536 2.515 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -2.692 4.685 3.173 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -6.578 6.231 3.993 1.00 0.00 H new ATOM 0 HZ PHE A 33 -4.140 6.307 4.325 1.00 0.00 H new ATOM 516 N VAL A 34 -8.598 3.792 -0.707 1.00 0.00 N ATOM 517 CA VAL A 34 -9.680 4.748 -0.849 1.00 0.00 C ATOM 518 C VAL A 34 -10.401 4.922 0.475 1.00 0.00 C ATOM 519 O VAL A 34 -10.266 4.094 1.378 1.00 0.00 O ATOM 520 CB VAL A 34 -10.692 4.332 -1.927 1.00 0.00 C ATOM 521 CG1 VAL A 34 -10.106 4.551 -3.307 1.00 0.00 C ATOM 522 CG2 VAL A 34 -11.113 2.887 -1.741 1.00 0.00 C ATOM 0 H VAL A 34 -8.892 2.816 -0.745 1.00 0.00 H new ATOM 0 HA VAL A 34 -9.231 5.691 -1.160 1.00 0.00 H new ATOM 0 HB VAL A 34 -11.581 4.954 -1.827 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -10.833 4.252 -4.062 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -9.862 5.605 -3.435 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -9.201 3.953 -3.417 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -11.830 2.614 -2.516 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -10.238 2.241 -1.813 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -11.574 2.766 -0.761 1.00 0.00 H new