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 Set 1.1: A 3 ASN : amide:sc= 0.103 K(o=-0.57,f=-1.1) USER MOD Set 1.2: A 6 SER OG : rot -175:sc= -0.67 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 THR OG1 : rot 71:sc= 1.16 USER MOD Single : A 12 GLN : amide:sc= 0.0371 X(o=0.037,f=-0.39) USER MOD Single : A 14 GLN :FLIP amide:sc= 0 F(o=-1.1!,f=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.31 X(o=-0.31,f=-0.12) 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 -50:sc= 0.141 USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=-0.036) USER MOD Single : A 30 LYS NZ :NH3+ -115:sc= 1.17 (180deg=0.12) USER MOD ----------------------------------------------------------------- ATOM 23 N ASN A 3 10.510 -3.135 0.529 1.00 0.00 N ATOM 24 CA ASN A 3 10.460 -3.941 -0.682 1.00 0.00 C ATOM 25 C ASN A 3 9.059 -3.901 -1.268 1.00 0.00 C ATOM 26 O ASN A 3 8.081 -3.903 -0.527 1.00 0.00 O ATOM 27 CB ASN A 3 10.888 -5.374 -0.380 1.00 0.00 C ATOM 28 CG ASN A 3 10.773 -6.282 -1.583 1.00 0.00 C ATOM 29 OD1 ASN A 3 11.302 -5.997 -2.655 1.00 0.00 O ATOM 30 ND2 ASN A 3 10.083 -7.385 -1.400 1.00 0.00 N ATOM 0 HA ASN A 3 11.153 -3.531 -1.417 1.00 0.00 H new ATOM 0 HB2 ASN A 3 11.919 -5.374 -0.027 1.00 0.00 H new ATOM 0 HB3 ASN A 3 10.274 -5.770 0.429 1.00 0.00 H new ATOM 0 HD21 ASN A 3 9.968 -8.048 -2.167 1.00 0.00 H new ATOM 0 HD22 ASN A 3 9.662 -7.578 -0.491 1.00 0.00 H new ATOM 37 N PHE A 4 8.965 -3.842 -2.592 1.00 0.00 N ATOM 38 CA PHE A 4 7.677 -3.777 -3.280 1.00 0.00 C ATOM 39 C PHE A 4 6.733 -4.890 -2.826 1.00 0.00 C ATOM 40 O PHE A 4 5.610 -4.624 -2.401 1.00 0.00 O ATOM 41 CB PHE A 4 7.887 -3.850 -4.796 1.00 0.00 C ATOM 42 CG PHE A 4 6.611 -3.912 -5.589 1.00 0.00 C ATOM 43 CD1 PHE A 4 5.609 -2.977 -5.396 1.00 0.00 C ATOM 44 CD2 PHE A 4 6.414 -4.913 -6.527 1.00 0.00 C ATOM 45 CE1 PHE A 4 4.436 -3.039 -6.122 1.00 0.00 C ATOM 46 CE2 PHE A 4 5.243 -4.980 -7.257 1.00 0.00 C ATOM 47 CZ PHE A 4 4.252 -4.041 -7.053 1.00 0.00 C ATOM 0 H PHE A 4 9.772 -3.838 -3.216 1.00 0.00 H new ATOM 0 HA PHE A 4 7.212 -2.825 -3.023 1.00 0.00 H new ATOM 0 HB2 PHE A 4 8.459 -2.979 -5.115 1.00 0.00 H new ATOM 0 HB3 PHE A 4 8.489 -4.729 -5.027 1.00 0.00 H new ATOM 0 HD1 PHE A 4 5.746 -2.190 -4.669 1.00 0.00 H new ATOM 0 HD2 PHE A 4 7.186 -5.650 -6.689 1.00 0.00 H new ATOM 0 HE1 PHE A 4 3.662 -2.303 -5.961 1.00 0.00 H new ATOM 0 HE2 PHE A 4 5.103 -5.765 -7.985 1.00 0.00 H new ATOM 0 HZ PHE A 4 3.335 -4.090 -7.621 1.00 0.00 H new ATOM 57 N GLN A 5 7.192 -6.128 -2.925 1.00 0.00 N ATOM 58 CA GLN A 5 6.381 -7.277 -2.535 1.00 0.00 C ATOM 59 C GLN A 5 6.049 -7.239 -1.043 1.00 0.00 C ATOM 60 O GLN A 5 4.918 -7.520 -0.645 1.00 0.00 O ATOM 61 CB GLN A 5 7.103 -8.578 -2.890 1.00 0.00 C ATOM 62 CG GLN A 5 6.245 -9.820 -2.727 1.00 0.00 C ATOM 63 CD GLN A 5 6.929 -11.069 -3.243 1.00 0.00 C ATOM 64 OE1 GLN A 5 8.005 -11.440 -2.777 1.00 0.00 O ATOM 65 NE2 GLN A 5 6.313 -11.727 -4.211 1.00 0.00 N ATOM 0 H GLN A 5 8.121 -6.366 -3.272 1.00 0.00 H new ATOM 0 HA GLN A 5 5.442 -7.233 -3.087 1.00 0.00 H new ATOM 0 HB2 GLN A 5 7.450 -8.520 -3.922 1.00 0.00 H new ATOM 0 HB3 GLN A 5 7.988 -8.674 -2.261 1.00 0.00 H new ATOM 0 HG2 GLN A 5 6.000 -9.953 -1.673 1.00 0.00 H new ATOM 0 HG3 GLN A 5 5.303 -9.680 -3.258 1.00 0.00 H new ATOM 0 HE21 GLN A 5 5.421 -11.387 -4.571 1.00 0.00 H new ATOM 0 HE22 GLN A 5 6.730 -12.574 -4.597 1.00 0.00 H new ATOM 74 N SER A 6 7.033 -6.879 -0.227 1.00 0.00 N ATOM 75 CA SER A 6 6.843 -6.796 1.217 1.00 0.00 C ATOM 76 C SER A 6 5.819 -5.716 1.561 1.00 0.00 C ATOM 77 O SER A 6 4.919 -5.928 2.378 1.00 0.00 O ATOM 78 CB SER A 6 8.178 -6.490 1.894 1.00 0.00 C ATOM 79 OG SER A 6 9.188 -7.387 1.455 1.00 0.00 O ATOM 0 H SER A 6 7.973 -6.639 -0.542 1.00 0.00 H new ATOM 0 HA SER A 6 6.467 -7.753 1.579 1.00 0.00 H new ATOM 0 HB2 SER A 6 8.476 -5.465 1.673 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.067 -6.563 2.976 1.00 0.00 H new ATOM 0 HG SER A 6 10.013 -7.223 1.958 1.00 0.00 H new ATOM 85 N CYS A 7 5.960 -4.563 0.922 1.00 0.00 N ATOM 86 CA CYS A 7 5.059 -3.445 1.139 1.00 0.00 C ATOM 87 C CYS A 7 3.654 -3.807 0.679 1.00 0.00 C ATOM 88 O CYS A 7 2.676 -3.535 1.376 1.00 0.00 O ATOM 89 CB CYS A 7 5.563 -2.206 0.395 1.00 0.00 C ATOM 90 SG CYS A 7 4.616 -0.691 0.748 1.00 0.00 S ATOM 0 H CYS A 7 6.698 -4.379 0.243 1.00 0.00 H new ATOM 0 HA CYS A 7 5.029 -3.220 2.205 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.608 -2.038 0.657 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.530 -2.401 -0.677 1.00 0.00 H new ATOM 95 N TRP A 8 3.561 -4.446 -0.486 1.00 0.00 N ATOM 96 CA TRP A 8 2.283 -4.869 -1.031 1.00 0.00 C ATOM 97 C TRP A 8 1.575 -5.781 -0.037 1.00 0.00 C ATOM 98 O TRP A 8 0.401 -5.587 0.269 1.00 0.00 O ATOM 99 CB TRP A 8 2.498 -5.603 -2.357 1.00 0.00 C ATOM 100 CG TRP A 8 1.224 -5.967 -3.057 1.00 0.00 C ATOM 101 CD1 TRP A 8 0.523 -7.131 -2.938 1.00 0.00 C ATOM 102 CD2 TRP A 8 0.512 -5.167 -4.006 1.00 0.00 C ATOM 103 NE1 TRP A 8 -0.590 -7.095 -3.736 1.00 0.00 N ATOM 104 CE2 TRP A 8 -0.620 -5.903 -4.405 1.00 0.00 C ATOM 105 CE3 TRP A 8 0.716 -3.899 -4.549 1.00 0.00 C ATOM 106 CZ2 TRP A 8 -1.541 -5.410 -5.325 1.00 0.00 C ATOM 107 CZ3 TRP A 8 -0.198 -3.412 -5.463 1.00 0.00 C ATOM 108 CH2 TRP A 8 -1.314 -4.164 -5.842 1.00 0.00 C ATOM 0 H TRP A 8 4.364 -4.681 -1.070 1.00 0.00 H new ATOM 0 HA TRP A 8 1.663 -3.991 -1.211 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.098 -4.976 -3.016 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.072 -6.511 -2.171 1.00 0.00 H new ATOM 0 HD1 TRP A 8 0.804 -7.961 -2.306 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -1.284 -7.838 -3.818 1.00 0.00 H new ATOM 0 HE3 TRP A 8 1.573 -3.308 -4.260 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -2.403 -5.990 -5.620 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -0.048 -2.433 -5.893 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -2.011 -3.753 -6.557 1.00 0.00 H new ATOM 119 N ALA A 9 2.313 -6.761 0.476 1.00 0.00 N ATOM 120 CA ALA A 9 1.779 -7.702 1.449 1.00 0.00 C ATOM 121 C ALA A 9 1.323 -6.979 2.711 1.00 0.00 C ATOM 122 O ALA A 9 0.287 -7.305 3.288 1.00 0.00 O ATOM 123 CB ALA A 9 2.821 -8.758 1.786 1.00 0.00 C ATOM 0 H ALA A 9 3.290 -6.923 0.230 1.00 0.00 H new ATOM 0 HA ALA A 9 0.911 -8.194 1.010 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.409 -9.456 2.515 1.00 0.00 H new ATOM 0 HB2 ALA A 9 3.096 -9.299 0.881 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.705 -8.276 2.204 1.00 0.00 H new ATOM 129 N THR A 10 2.102 -5.990 3.128 1.00 0.00 N ATOM 130 CA THR A 10 1.785 -5.207 4.311 1.00 0.00 C ATOM 131 C THR A 10 0.497 -4.409 4.105 1.00 0.00 C ATOM 132 O THR A 10 -0.434 -4.480 4.910 1.00 0.00 O ATOM 133 CB THR A 10 2.938 -4.237 4.648 1.00 0.00 C ATOM 134 OG1 THR A 10 4.153 -4.971 4.868 1.00 0.00 O ATOM 135 CG2 THR A 10 2.614 -3.400 5.878 1.00 0.00 C ATOM 0 H THR A 10 2.964 -5.711 2.659 1.00 0.00 H new ATOM 0 HA THR A 10 1.646 -5.901 5.140 1.00 0.00 H new ATOM 0 HB THR A 10 3.068 -3.564 3.800 1.00 0.00 H new ATOM 0 HG1 THR A 10 4.473 -5.337 4.017 1.00 0.00 H new ATOM 0 HG21 THR A 10 3.445 -2.727 6.089 1.00 0.00 H new ATOM 0 HG22 THR A 10 1.712 -2.816 5.694 1.00 0.00 H new ATOM 0 HG23 THR A 10 2.452 -4.057 6.733 1.00 0.00 H new ATOM 143 N CYS A 11 0.455 -3.652 3.019 1.00 0.00 N ATOM 144 CA CYS A 11 -0.698 -2.828 2.690 1.00 0.00 C ATOM 145 C CYS A 11 -1.942 -3.673 2.411 1.00 0.00 C ATOM 146 O CYS A 11 -3.041 -3.302 2.821 1.00 0.00 O ATOM 147 CB CYS A 11 -0.376 -1.945 1.491 1.00 0.00 C ATOM 148 SG CYS A 11 1.051 -0.840 1.739 1.00 0.00 S ATOM 0 H CYS A 11 1.217 -3.592 2.343 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.919 -2.201 3.554 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.183 -2.581 0.627 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.252 -1.341 1.253 1.00 0.00 H new ATOM 153 N GLN A 12 -1.769 -4.797 1.714 1.00 0.00 N ATOM 154 CA GLN A 12 -2.890 -5.679 1.386 1.00 0.00 C ATOM 155 C GLN A 12 -3.493 -6.283 2.648 1.00 0.00 C ATOM 156 O GLN A 12 -4.706 -6.447 2.752 1.00 0.00 O ATOM 157 CB GLN A 12 -2.448 -6.795 0.430 1.00 0.00 C ATOM 158 CG GLN A 12 -3.601 -7.652 -0.075 1.00 0.00 C ATOM 159 CD GLN A 12 -3.150 -8.778 -0.987 1.00 0.00 C ATOM 160 OE1 GLN A 12 -2.522 -8.547 -2.020 1.00 0.00 O ATOM 161 NE2 GLN A 12 -3.484 -10.005 -0.621 1.00 0.00 N ATOM 0 H GLN A 12 -0.865 -5.118 1.366 1.00 0.00 H new ATOM 0 HA GLN A 12 -3.651 -5.077 0.890 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -1.935 -6.350 -0.423 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -1.726 -7.434 0.939 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -4.133 -8.074 0.778 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -4.309 -7.019 -0.611 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -4.005 -10.155 0.243 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -3.220 -10.800 -1.203 1.00 0.00 H new ATOM 170 N ALA A 13 -2.640 -6.618 3.605 1.00 0.00 N ATOM 171 CA ALA A 13 -3.097 -7.202 4.857 1.00 0.00 C ATOM 172 C ALA A 13 -3.762 -6.147 5.734 1.00 0.00 C ATOM 173 O ALA A 13 -4.832 -6.372 6.302 1.00 0.00 O ATOM 174 CB ALA A 13 -1.935 -7.851 5.595 1.00 0.00 C ATOM 0 H ALA A 13 -1.630 -6.496 3.539 1.00 0.00 H new ATOM 0 HA ALA A 13 -3.836 -7.970 4.627 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -2.293 -8.283 6.529 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.503 -8.636 4.974 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.176 -7.099 5.811 1.00 0.00 H new ATOM 180 N GLN A 14 -3.109 -4.996 5.842 1.00 0.00 N ATOM 181 CA GLN A 14 -3.607 -3.891 6.652 1.00 0.00 C ATOM 182 C GLN A 14 -4.917 -3.328 6.102 1.00 0.00 C ATOM 183 O GLN A 14 -5.895 -3.186 6.835 1.00 0.00 O ATOM 184 CB GLN A 14 -2.553 -2.783 6.717 1.00 0.00 C ATOM 185 CG GLN A 14 -3.038 -1.505 7.384 1.00 0.00 C ATOM 186 CD GLN A 14 -1.996 -0.401 7.377 1.00 0.00 C ATOM 187 OE1 GLN A 14 -0.762 -0.741 7.039 1.00 0.00 O flip ATOM 188 NE2 GLN A 14 -2.296 0.749 7.695 1.00 0.00 N flip ATOM 0 H GLN A 14 -2.224 -4.803 5.373 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.805 -4.274 7.653 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -1.683 -3.155 7.258 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -2.223 -2.550 5.705 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -3.935 -1.154 6.875 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -3.321 -1.724 8.414 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -3.258 0.973 7.949 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -1.583 1.478 7.704 1.00 0.00 H new ATOM 197 N HIS A 15 -4.926 -2.998 4.820 1.00 0.00 N ATOM 198 CA HIS A 15 -6.107 -2.437 4.182 1.00 0.00 C ATOM 199 C HIS A 15 -6.942 -3.532 3.532 1.00 0.00 C ATOM 200 O HIS A 15 -6.415 -4.369 2.807 1.00 0.00 O ATOM 201 CB HIS A 15 -5.689 -1.379 3.153 1.00 0.00 C ATOM 202 CG HIS A 15 -4.881 -0.267 3.754 1.00 0.00 C ATOM 203 ND1 HIS A 15 -5.365 0.559 4.742 1.00 0.00 N ATOM 204 CD2 HIS A 15 -3.599 0.125 3.537 1.00 0.00 C ATOM 205 CE1 HIS A 15 -4.424 1.403 5.114 1.00 0.00 C ATOM 206 NE2 HIS A 15 -3.341 1.163 4.400 1.00 0.00 N ATOM 0 H HIS A 15 -4.125 -3.110 4.198 1.00 0.00 H new ATOM 0 HA HIS A 15 -6.725 -1.959 4.942 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -5.109 -1.857 2.363 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -6.581 -0.962 2.686 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -2.911 -0.299 2.821 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -4.523 2.163 5.875 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -2.457 1.666 4.476 1.00 0.00 H new ATOM 215 N SER A 16 -8.238 -3.531 3.813 1.00 0.00 N ATOM 216 CA SER A 16 -9.152 -4.535 3.275 1.00 0.00 C ATOM 217 C SER A 16 -9.519 -4.258 1.807 1.00 0.00 C ATOM 218 O SER A 16 -8.642 -4.052 0.966 1.00 0.00 O ATOM 219 CB SER A 16 -10.407 -4.596 4.147 1.00 0.00 C ATOM 220 OG SER A 16 -10.066 -4.751 5.516 1.00 0.00 O ATOM 0 H SER A 16 -8.685 -2.840 4.416 1.00 0.00 H new ATOM 0 HA SER A 16 -8.647 -5.501 3.293 1.00 0.00 H new ATOM 0 HB2 SER A 16 -10.991 -3.685 4.015 1.00 0.00 H new ATOM 0 HB3 SER A 16 -11.036 -5.427 3.828 1.00 0.00 H new ATOM 0 HG SER A 16 -10.884 -4.786 6.055 1.00 0.00 H new ATOM 226 N ILE A 17 -10.818 -4.272 1.495 1.00 0.00 N ATOM 227 CA ILE A 17 -11.293 -4.049 0.125 1.00 0.00 C ATOM 228 C ILE A 17 -11.104 -2.606 -0.334 1.00 0.00 C ATOM 229 O ILE A 17 -11.488 -2.244 -1.446 1.00 0.00 O ATOM 230 CB ILE A 17 -12.781 -4.425 -0.027 1.00 0.00 C ATOM 231 CG1 ILE A 17 -13.663 -3.512 0.827 1.00 0.00 C ATOM 232 CG2 ILE A 17 -12.991 -5.876 0.361 1.00 0.00 C ATOM 233 CD1 ILE A 17 -15.146 -3.715 0.606 1.00 0.00 C ATOM 0 H ILE A 17 -11.562 -4.436 2.174 1.00 0.00 H new ATOM 0 HA ILE A 17 -10.684 -4.697 -0.505 1.00 0.00 H new ATOM 0 HB ILE A 17 -13.067 -4.292 -1.070 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -13.435 -3.683 1.879 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -13.412 -2.474 0.611 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -14.044 -6.133 0.251 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -12.391 -6.516 -0.286 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -12.688 -6.023 1.398 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -15.706 -3.033 1.246 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -15.389 -3.515 -0.438 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -15.413 -4.743 0.850 1.00 0.00 H new ATOM 245 N TYR A 18 -10.510 -1.788 0.513 1.00 0.00 N ATOM 246 CA TYR A 18 -10.271 -0.396 0.176 1.00 0.00 C ATOM 247 C TYR A 18 -8.846 -0.233 -0.325 1.00 0.00 C ATOM 248 O TYR A 18 -8.476 0.813 -0.858 1.00 0.00 O ATOM 249 CB TYR A 18 -10.515 0.513 1.383 1.00 0.00 C ATOM 250 CG TYR A 18 -11.970 0.616 1.799 1.00 0.00 C ATOM 251 CD1 TYR A 18 -12.730 -0.519 2.060 1.00 0.00 C ATOM 252 CD2 TYR A 18 -12.577 1.856 1.942 1.00 0.00 C ATOM 253 CE1 TYR A 18 -14.051 -0.418 2.447 1.00 0.00 C ATOM 254 CE2 TYR A 18 -13.897 1.963 2.332 1.00 0.00 C ATOM 255 CZ TYR A 18 -14.628 0.823 2.582 1.00 0.00 C ATOM 256 OH TYR A 18 -15.941 0.922 2.976 1.00 0.00 O ATOM 0 H TYR A 18 -10.184 -2.062 1.440 1.00 0.00 H new ATOM 0 HA TYR A 18 -10.968 -0.103 -0.609 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -9.933 0.142 2.227 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -10.143 1.511 1.153 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -12.279 -1.495 1.958 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -12.007 2.752 1.745 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -14.629 -1.309 2.643 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -14.354 2.936 2.440 1.00 0.00 H new ATOM 0 HH TYR A 18 -16.198 1.867 3.025 1.00 0.00 H new ATOM 266 N PHE A 19 -8.062 -1.292 -0.162 1.00 0.00 N ATOM 267 CA PHE A 19 -6.678 -1.310 -0.606 1.00 0.00 C ATOM 268 C PHE A 19 -6.611 -1.199 -2.122 1.00 0.00 C ATOM 269 O PHE A 19 -7.235 -1.987 -2.840 1.00 0.00 O ATOM 270 CB PHE A 19 -6.003 -2.607 -0.147 1.00 0.00 C ATOM 271 CG PHE A 19 -4.648 -2.843 -0.743 1.00 0.00 C ATOM 272 CD1 PHE A 19 -3.584 -2.020 -0.433 1.00 0.00 C ATOM 273 CD2 PHE A 19 -4.443 -3.900 -1.609 1.00 0.00 C ATOM 274 CE1 PHE A 19 -2.337 -2.247 -0.981 1.00 0.00 C ATOM 275 CE2 PHE A 19 -3.200 -4.133 -2.162 1.00 0.00 C ATOM 276 CZ PHE A 19 -2.144 -3.305 -1.847 1.00 0.00 C ATOM 0 H PHE A 19 -8.369 -2.158 0.280 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.155 -0.459 -0.169 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -5.911 -2.590 0.939 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -6.649 -3.448 -0.399 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -3.728 -1.191 0.244 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -5.267 -4.553 -1.857 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.512 -1.596 -0.732 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.055 -4.962 -2.839 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.169 -3.483 -2.276 1.00 0.00 H new ATOM 286 N ARG A 20 -5.850 -0.234 -2.604 1.00 0.00 N ATOM 287 CA ARG A 20 -5.703 -0.042 -4.033 1.00 0.00 C ATOM 288 C ARG A 20 -4.404 -0.679 -4.500 1.00 0.00 C ATOM 289 O ARG A 20 -4.408 -1.749 -5.108 1.00 0.00 O ATOM 290 CB ARG A 20 -5.719 1.449 -4.381 1.00 0.00 C ATOM 291 CG ARG A 20 -5.901 1.716 -5.864 1.00 0.00 C ATOM 292 CD ARG A 20 -7.264 1.242 -6.338 1.00 0.00 C ATOM 293 NE ARG A 20 -8.346 2.077 -5.818 1.00 0.00 N ATOM 294 CZ ARG A 20 -9.625 1.704 -5.787 1.00 0.00 C ATOM 295 NH1 ARG A 20 -9.967 0.459 -6.098 1.00 0.00 N ATOM 296 NH2 ARG A 20 -10.556 2.570 -5.409 1.00 0.00 N ATOM 0 H ARG A 20 -5.326 0.426 -2.029 1.00 0.00 H new ATOM 0 HA ARG A 20 -6.541 -0.518 -4.542 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -6.524 1.935 -3.830 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -4.785 1.903 -4.049 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -5.794 2.783 -6.061 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -5.119 1.208 -6.428 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -7.292 1.250 -7.428 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -7.419 0.210 -6.023 1.00 0.00 H new ATOM 0 HE ARG A 20 -8.107 3.001 -5.457 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.249 -0.216 -6.362 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -10.947 0.178 -6.073 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -10.292 3.519 -5.143 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -11.536 2.287 -5.384 1.00 0.00 H new ATOM 310 N ARG A 21 -3.292 -0.031 -4.191 1.00 0.00 N ATOM 311 CA ARG A 21 -1.987 -0.548 -4.557 1.00 0.00 C ATOM 312 C ARG A 21 -0.976 -0.251 -3.458 1.00 0.00 C ATOM 313 O ARG A 21 -1.259 0.506 -2.530 1.00 0.00 O ATOM 314 CB ARG A 21 -1.515 0.034 -5.893 1.00 0.00 C ATOM 315 CG ARG A 21 -1.163 1.511 -5.845 1.00 0.00 C ATOM 316 CD ARG A 21 -0.654 1.994 -7.191 1.00 0.00 C ATOM 317 NE ARG A 21 -0.190 3.380 -7.152 1.00 0.00 N ATOM 318 CZ ARG A 21 0.288 4.026 -8.215 1.00 0.00 C ATOM 319 NH1 ARG A 21 0.333 3.420 -9.396 1.00 0.00 N ATOM 320 NH2 ARG A 21 0.713 5.278 -8.096 1.00 0.00 N ATOM 0 H ARG A 21 -3.269 0.855 -3.687 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.071 -1.628 -4.675 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.642 -0.524 -6.230 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.297 -0.117 -6.637 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -2.041 2.088 -5.556 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.403 1.683 -5.082 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.162 1.350 -7.519 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.449 1.902 -7.931 1.00 0.00 H new ATOM 0 HE ARG A 21 -0.235 3.879 -6.264 1.00 0.00 H new ATOM 0 HH11 ARG A 21 0.002 2.460 -9.490 1.00 0.00 H new ATOM 0 HH12 ARG A 21 0.699 3.915 -10.209 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.674 5.746 -7.191 1.00 0.00 H new ATOM 0 HH22 ARG A 21 1.079 5.772 -8.910 1.00 0.00 H new ATOM 334 N ALA A 22 0.194 -0.847 -3.570 1.00 0.00 N ATOM 335 CA ALA A 22 1.260 -0.653 -2.604 1.00 0.00 C ATOM 336 C ALA A 22 2.589 -0.602 -3.328 1.00 0.00 C ATOM 337 O ALA A 22 2.765 -1.272 -4.342 1.00 0.00 O ATOM 338 CB ALA A 22 1.258 -1.765 -1.574 1.00 0.00 C ATOM 0 H ALA A 22 0.434 -1.480 -4.333 1.00 0.00 H new ATOM 0 HA ALA A 22 1.100 0.289 -2.080 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.065 -1.601 -0.860 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.303 -1.772 -1.048 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.405 -2.723 -2.073 1.00 0.00 H new ATOM 344 N PHE A 23 3.511 0.193 -2.823 1.00 0.00 N ATOM 345 CA PHE A 23 4.819 0.324 -3.447 1.00 0.00 C ATOM 346 C PHE A 23 5.830 0.879 -2.458 1.00 0.00 C ATOM 347 O PHE A 23 5.459 1.402 -1.406 1.00 0.00 O ATOM 348 CB PHE A 23 4.736 1.222 -4.692 1.00 0.00 C ATOM 349 CG PHE A 23 4.221 2.614 -4.427 1.00 0.00 C ATOM 350 CD1 PHE A 23 5.027 3.569 -3.825 1.00 0.00 C ATOM 351 CD2 PHE A 23 2.933 2.968 -4.795 1.00 0.00 C ATOM 352 CE1 PHE A 23 4.558 4.846 -3.592 1.00 0.00 C ATOM 353 CE2 PHE A 23 2.459 4.245 -4.567 1.00 0.00 C ATOM 354 CZ PHE A 23 3.272 5.185 -3.964 1.00 0.00 C ATOM 0 H PHE A 23 3.382 0.758 -1.984 1.00 0.00 H new ATOM 0 HA PHE A 23 5.150 -0.667 -3.758 1.00 0.00 H new ATOM 0 HB2 PHE A 23 5.728 1.294 -5.139 1.00 0.00 H new ATOM 0 HB3 PHE A 23 4.089 0.743 -5.427 1.00 0.00 H new ATOM 0 HD1 PHE A 23 6.035 3.310 -3.535 1.00 0.00 H new ATOM 0 HD2 PHE A 23 2.292 2.237 -5.266 1.00 0.00 H new ATOM 0 HE1 PHE A 23 5.196 5.579 -3.120 1.00 0.00 H new ATOM 0 HE2 PHE A 23 1.453 4.508 -4.860 1.00 0.00 H new ATOM 0 HZ PHE A 23 2.902 6.184 -3.784 1.00 0.00 H new ATOM 364 N CYS A 24 7.103 0.775 -2.795 1.00 0.00 N ATOM 365 CA CYS A 24 8.143 1.276 -1.927 1.00 0.00 C ATOM 366 C CYS A 24 8.576 2.662 -2.377 1.00 0.00 C ATOM 367 O CYS A 24 9.150 2.834 -3.456 1.00 0.00 O ATOM 368 CB CYS A 24 9.340 0.327 -1.927 1.00 0.00 C ATOM 369 SG CYS A 24 10.716 0.885 -0.875 1.00 0.00 S ATOM 0 H CYS A 24 7.436 0.350 -3.660 1.00 0.00 H new ATOM 0 HA CYS A 24 7.749 1.340 -0.913 1.00 0.00 H new ATOM 0 HB2 CYS A 24 9.013 -0.657 -1.590 1.00 0.00 H new ATOM 0 HB3 CYS A 24 9.700 0.210 -2.949 1.00 0.00 H new ATOM 0 HG CYS A 24 11.685 0.021 -0.934 1.00 0.00 H new ATOM 374 N ASP A 25 8.298 3.643 -1.540 1.00 0.00 N ATOM 375 CA ASP A 25 8.652 5.025 -1.817 1.00 0.00 C ATOM 376 C ASP A 25 9.930 5.359 -1.067 1.00 0.00 C ATOM 377 O ASP A 25 9.939 5.373 0.163 1.00 0.00 O ATOM 378 CB ASP A 25 7.497 5.943 -1.392 1.00 0.00 C ATOM 379 CG ASP A 25 7.788 7.426 -1.545 1.00 0.00 C ATOM 380 OD1 ASP A 25 8.851 7.794 -2.084 1.00 0.00 O ATOM 381 OD2 ASP A 25 6.941 8.238 -1.117 1.00 0.00 O ATOM 0 H ASP A 25 7.821 3.506 -0.649 1.00 0.00 H new ATOM 0 HA ASP A 25 8.823 5.173 -2.883 1.00 0.00 H new ATOM 0 HB2 ASP A 25 6.615 5.695 -1.983 1.00 0.00 H new ATOM 0 HB3 ASP A 25 7.251 5.739 -0.350 1.00 0.00 H new ATOM 386 N ARG A 26 11.006 5.593 -1.819 1.00 0.00 N ATOM 387 CA ARG A 26 12.317 5.892 -1.251 1.00 0.00 C ATOM 388 C ARG A 26 12.823 4.699 -0.445 1.00 0.00 C ATOM 389 O ARG A 26 13.506 3.821 -0.973 1.00 0.00 O ATOM 390 CB ARG A 26 12.266 7.151 -0.384 1.00 0.00 C ATOM 391 CG ARG A 26 12.073 8.431 -1.176 1.00 0.00 C ATOM 392 CD ARG A 26 11.457 9.521 -0.317 1.00 0.00 C ATOM 393 NE ARG A 26 10.035 9.278 -0.093 1.00 0.00 N ATOM 394 CZ ARG A 26 9.288 9.928 0.796 1.00 0.00 C ATOM 395 NH1 ARG A 26 9.828 10.833 1.600 1.00 0.00 N ATOM 396 NH2 ARG A 26 7.993 9.668 0.873 1.00 0.00 N ATOM 0 H ARG A 26 10.991 5.580 -2.839 1.00 0.00 H new ATOM 0 HA ARG A 26 13.012 6.081 -2.069 1.00 0.00 H new ATOM 0 HB2 ARG A 26 11.453 7.053 0.335 1.00 0.00 H new ATOM 0 HB3 ARG A 26 13.191 7.225 0.189 1.00 0.00 H new ATOM 0 HG2 ARG A 26 13.034 8.770 -1.564 1.00 0.00 H new ATOM 0 HG3 ARG A 26 11.432 8.236 -2.036 1.00 0.00 H new ATOM 0 HD2 ARG A 26 11.975 9.569 0.641 1.00 0.00 H new ATOM 0 HD3 ARG A 26 11.591 10.488 -0.801 1.00 0.00 H new ATOM 0 HE ARG A 26 9.582 8.559 -0.658 1.00 0.00 H new ATOM 0 HH11 ARG A 26 10.826 11.037 1.541 1.00 0.00 H new ATOM 0 HH12 ARG A 26 9.246 11.325 2.278 1.00 0.00 H new ATOM 0 HH21 ARG A 26 7.574 8.974 0.254 1.00 0.00 H new ATOM 0 HH22 ARG A 26 7.413 10.162 1.552 1.00 0.00 H new ATOM 410 N SER A 27 12.453 4.658 0.822 1.00 0.00 N ATOM 411 CA SER A 27 12.825 3.572 1.706 1.00 0.00 C ATOM 412 C SER A 27 11.738 3.422 2.764 1.00 0.00 C ATOM 413 O SER A 27 11.997 3.076 3.919 1.00 0.00 O ATOM 414 CB SER A 27 14.189 3.856 2.347 1.00 0.00 C ATOM 415 OG SER A 27 14.714 2.705 2.989 1.00 0.00 O ATOM 0 H SER A 27 11.885 5.379 1.267 1.00 0.00 H new ATOM 0 HA SER A 27 12.915 2.641 1.147 1.00 0.00 H new ATOM 0 HB2 SER A 27 14.887 4.197 1.582 1.00 0.00 H new ATOM 0 HB3 SER A 27 14.090 4.664 3.072 1.00 0.00 H new ATOM 0 HG SER A 27 14.035 2.324 3.584 1.00 0.00 H new ATOM 421 N GLN A 28 10.512 3.704 2.344 1.00 0.00 N ATOM 422 CA GLN A 28 9.350 3.635 3.215 1.00 0.00 C ATOM 423 C GLN A 28 8.171 3.025 2.469 1.00 0.00 C ATOM 424 O GLN A 28 7.856 3.434 1.348 1.00 0.00 O ATOM 425 CB GLN A 28 8.976 5.042 3.692 1.00 0.00 C ATOM 426 CG GLN A 28 10.081 5.750 4.462 1.00 0.00 C ATOM 427 CD GLN A 28 10.016 7.257 4.319 1.00 0.00 C ATOM 428 OE1 GLN A 28 10.145 7.794 3.220 1.00 0.00 O ATOM 429 NE2 GLN A 28 9.821 7.954 5.425 1.00 0.00 N ATOM 0 H GLN A 28 10.297 3.987 1.388 1.00 0.00 H new ATOM 0 HA GLN A 28 9.592 3.010 4.075 1.00 0.00 H new ATOM 0 HB2 GLN A 28 8.705 5.647 2.827 1.00 0.00 H new ATOM 0 HB3 GLN A 28 8.091 4.976 4.325 1.00 0.00 H new ATOM 0 HG2 GLN A 28 10.011 5.485 5.517 1.00 0.00 H new ATOM 0 HG3 GLN A 28 11.050 5.396 4.108 1.00 0.00 H new ATOM 0 HE21 GLN A 28 9.718 7.474 6.319 1.00 0.00 H new ATOM 0 HE22 GLN A 28 9.773 8.972 5.384 1.00 0.00 H new ATOM 438 N CYS A 29 7.525 2.053 3.089 1.00 0.00 N ATOM 439 CA CYS A 29 6.377 1.393 2.487 1.00 0.00 C ATOM 440 C CYS A 29 5.215 2.374 2.364 1.00 0.00 C ATOM 441 O CYS A 29 4.794 2.978 3.355 1.00 0.00 O ATOM 442 CB CYS A 29 5.970 0.182 3.334 1.00 0.00 C ATOM 443 SG CYS A 29 4.459 -0.672 2.772 1.00 0.00 S ATOM 0 H CYS A 29 7.776 1.701 4.013 1.00 0.00 H new ATOM 0 HA CYS A 29 6.645 1.047 1.489 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.793 -0.532 3.340 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.824 0.509 4.363 1.00 0.00 H new ATOM 448 N LYS A 30 4.701 2.538 1.155 1.00 0.00 N ATOM 449 CA LYS A 30 3.594 3.448 0.920 1.00 0.00 C ATOM 450 C LYS A 30 2.340 2.665 0.555 1.00 0.00 C ATOM 451 O LYS A 30 2.335 1.888 -0.404 1.00 0.00 O ATOM 452 CB LYS A 30 3.943 4.440 -0.192 1.00 0.00 C ATOM 453 CG LYS A 30 2.923 5.555 -0.351 1.00 0.00 C ATOM 454 CD LYS A 30 2.958 6.517 0.825 1.00 0.00 C ATOM 455 CE LYS A 30 4.263 7.299 0.878 1.00 0.00 C ATOM 456 NZ LYS A 30 4.406 8.228 -0.275 1.00 0.00 N ATOM 0 H LYS A 30 5.034 2.052 0.322 1.00 0.00 H new ATOM 0 HA LYS A 30 3.404 4.009 1.835 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.919 4.878 0.016 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.030 3.901 -1.135 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.120 6.100 -1.274 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.925 5.126 -0.441 1.00 0.00 H new ATOM 0 HD2 LYS A 30 2.121 7.211 0.751 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.830 5.961 1.754 1.00 0.00 H new ATOM 0 HE2 LYS A 30 4.308 7.866 1.808 1.00 0.00 H new ATOM 0 HE3 LYS A 30 5.102 6.603 0.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 5.209 7.929 -0.864 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 3.535 8.213 -0.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 4.574 9.193 0.075 1.00 0.00 H new ATOM 470 N CYS A 31 1.283 2.867 1.325 1.00 0.00 N ATOM 471 CA CYS A 31 0.027 2.177 1.091 1.00 0.00 C ATOM 472 C CYS A 31 -0.996 3.087 0.429 1.00 0.00 C ATOM 473 O CYS A 31 -1.207 4.222 0.858 1.00 0.00 O ATOM 474 CB CYS A 31 -0.549 1.651 2.402 1.00 0.00 C ATOM 475 SG CYS A 31 0.469 0.392 3.239 1.00 0.00 S ATOM 0 H CYS A 31 1.271 3.506 2.120 1.00 0.00 H new ATOM 0 HA CYS A 31 0.239 1.343 0.422 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.693 2.491 3.081 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -1.534 1.228 2.205 1.00 0.00 H new ATOM 480 N VAL A 32 -1.642 2.574 -0.602 1.00 0.00 N ATOM 481 CA VAL A 32 -2.667 3.313 -1.316 1.00 0.00 C ATOM 482 C VAL A 32 -4.013 2.669 -1.029 1.00 0.00 C ATOM 483 O VAL A 32 -4.143 1.443 -1.098 1.00 0.00 O ATOM 484 CB VAL A 32 -2.391 3.322 -2.828 1.00 0.00 C ATOM 485 CG1 VAL A 32 -3.315 4.289 -3.547 1.00 0.00 C ATOM 486 CG2 VAL A 32 -0.934 3.666 -3.081 1.00 0.00 C ATOM 0 H VAL A 32 -1.472 1.637 -0.967 1.00 0.00 H new ATOM 0 HA VAL A 32 -2.667 4.349 -0.977 1.00 0.00 H new ATOM 0 HB VAL A 32 -2.590 2.327 -3.227 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -3.097 4.274 -4.615 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -4.351 3.992 -3.384 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -3.161 5.296 -3.159 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -0.742 3.671 -4.154 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -0.716 4.651 -2.669 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -0.296 2.923 -2.602 1.00 0.00 H new ATOM 496 N PHE A 33 -4.998 3.474 -0.666 1.00 0.00 N ATOM 497 CA PHE A 33 -6.311 2.951 -0.323 1.00 0.00 C ATOM 498 C PHE A 33 -7.358 4.049 -0.317 1.00 0.00 C ATOM 499 O PHE A 33 -7.048 5.221 -0.110 1.00 0.00 O ATOM 500 CB PHE A 33 -6.252 2.289 1.061 1.00 0.00 C ATOM 501 CG PHE A 33 -5.882 3.241 2.166 1.00 0.00 C ATOM 502 CD1 PHE A 33 -4.554 3.570 2.399 1.00 0.00 C ATOM 503 CD2 PHE A 33 -6.860 3.819 2.960 1.00 0.00 C ATOM 504 CE1 PHE A 33 -4.214 4.453 3.406 1.00 0.00 C ATOM 505 CE2 PHE A 33 -6.524 4.702 3.965 1.00 0.00 C ATOM 506 CZ PHE A 33 -5.199 5.019 4.189 1.00 0.00 C ATOM 0 H PHE A 33 -4.915 4.489 -0.601 1.00 0.00 H new ATOM 0 HA PHE A 33 -6.594 2.217 -1.077 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -7.222 1.845 1.284 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -5.527 1.475 1.035 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -3.779 3.132 1.788 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -7.898 3.575 2.790 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -3.177 4.700 3.580 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -7.297 5.145 4.576 1.00 0.00 H new ATOM 0 HZ PHE A 33 -4.934 5.709 4.976 1.00 0.00 H new ATOM 516 N VAL A 34 -8.598 3.653 -0.522 1.00 0.00 N ATOM 517 CA VAL A 34 -9.709 4.589 -0.522 1.00 0.00 C ATOM 518 C VAL A 34 -10.409 4.587 0.824 1.00 0.00 C ATOM 519 O VAL A 34 -10.101 3.772 1.692 1.00 0.00 O ATOM 520 CB VAL A 34 -10.732 4.277 -1.624 1.00 0.00 C ATOM 521 CG1 VAL A 34 -10.185 4.681 -2.976 1.00 0.00 C ATOM 522 CG2 VAL A 34 -11.107 2.805 -1.612 1.00 0.00 C ATOM 0 H VAL A 34 -8.865 2.683 -0.692 1.00 0.00 H new ATOM 0 HA VAL A 34 -9.288 5.575 -0.719 1.00 0.00 H new ATOM 0 HB VAL A 34 -11.636 4.855 -1.430 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -10.920 4.454 -3.748 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -9.974 5.750 -2.978 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -9.266 4.130 -3.176 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -11.833 2.608 -2.401 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -10.215 2.201 -1.780 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -11.542 2.548 -0.646 1.00 0.00 H new