USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=9 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= 0.291 K(o=0.29,f=-7.6!) USER MOD Single : A 5 GLN :FLIP amide:sc= 0 F(o=-1.2!,f=0) USER MOD Single : A 6 SER OG : rot -28:sc= -2.02! USER MOD Single : A 10 THR OG1 : rot 73:sc= 0.76 USER MOD Single : A 12 GLN :FLIP amide:sc= 0 F(o=-1!,f=0) 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= -0.66 X(o=-0.66,f=-0.34) 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 -51:sc= 0.152 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 10.358 -3.257 0.735 1.00 0.00 N ATOM 24 CA ASN A 3 10.307 -4.074 -0.464 1.00 0.00 C ATOM 25 C ASN A 3 8.933 -3.947 -1.098 1.00 0.00 C ATOM 26 O ASN A 3 7.934 -3.847 -0.394 1.00 0.00 O ATOM 27 CB ASN A 3 10.604 -5.533 -0.108 1.00 0.00 C ATOM 28 CG ASN A 3 10.756 -6.440 -1.313 1.00 0.00 C ATOM 29 OD1 ASN A 3 9.857 -6.564 -2.146 1.00 0.00 O ATOM 30 ND2 ASN A 3 11.894 -7.104 -1.397 1.00 0.00 N ATOM 0 HA ASN A 3 11.058 -3.733 -1.177 1.00 0.00 H new ATOM 0 HB2 ASN A 3 11.519 -5.574 0.483 1.00 0.00 H new ATOM 0 HB3 ASN A 3 9.800 -5.914 0.522 1.00 0.00 H new ATOM 0 HD21 ASN A 3 12.053 -7.747 -2.172 1.00 0.00 H new ATOM 0 HD22 ASN A 3 12.614 -6.974 -0.687 1.00 0.00 H new ATOM 37 N PHE A 4 8.887 -3.939 -2.419 1.00 0.00 N ATOM 38 CA PHE A 4 7.629 -3.821 -3.145 1.00 0.00 C ATOM 39 C PHE A 4 6.656 -4.928 -2.743 1.00 0.00 C ATOM 40 O PHE A 4 5.493 -4.667 -2.436 1.00 0.00 O ATOM 41 CB PHE A 4 7.888 -3.873 -4.654 1.00 0.00 C ATOM 42 CG PHE A 4 6.640 -3.974 -5.484 1.00 0.00 C ATOM 43 CD1 PHE A 4 5.598 -3.077 -5.312 1.00 0.00 C ATOM 44 CD2 PHE A 4 6.508 -4.973 -6.435 1.00 0.00 C ATOM 45 CE1 PHE A 4 4.450 -3.175 -6.072 1.00 0.00 C ATOM 46 CE2 PHE A 4 5.361 -5.076 -7.198 1.00 0.00 C ATOM 47 CZ PHE A 4 4.331 -4.177 -7.015 1.00 0.00 C ATOM 0 H PHE A 4 9.711 -4.013 -3.016 1.00 0.00 H new ATOM 0 HA PHE A 4 7.177 -2.862 -2.890 1.00 0.00 H new ATOM 0 HB2 PHE A 4 8.437 -2.979 -4.949 1.00 0.00 H new ATOM 0 HB3 PHE A 4 8.528 -4.727 -4.873 1.00 0.00 H new ATOM 0 HD1 PHE A 4 5.685 -2.292 -4.575 1.00 0.00 H new ATOM 0 HD2 PHE A 4 7.311 -5.680 -6.582 1.00 0.00 H new ATOM 0 HE1 PHE A 4 3.645 -2.469 -5.929 1.00 0.00 H new ATOM 0 HE2 PHE A 4 5.271 -5.859 -7.936 1.00 0.00 H new ATOM 0 HZ PHE A 4 3.432 -4.257 -7.609 1.00 0.00 H new ATOM 57 N GLN A 5 7.142 -6.158 -2.748 1.00 0.00 N ATOM 58 CA GLN A 5 6.321 -7.308 -2.394 1.00 0.00 C ATOM 59 C GLN A 5 5.917 -7.285 -0.924 1.00 0.00 C ATOM 60 O GLN A 5 4.760 -7.554 -0.589 1.00 0.00 O ATOM 61 CB GLN A 5 7.059 -8.606 -2.716 1.00 0.00 C ATOM 62 CG GLN A 5 7.280 -8.820 -4.204 1.00 0.00 C ATOM 63 CD GLN A 5 8.028 -10.100 -4.515 1.00 0.00 C ATOM 64 OE1 GLN A 5 8.480 -10.792 -3.485 1.00 0.00 O flip ATOM 65 NE2 GLN A 5 8.209 -10.454 -5.680 1.00 0.00 N flip ATOM 0 H GLN A 5 8.105 -6.388 -2.994 1.00 0.00 H new ATOM 0 HA GLN A 5 5.409 -7.255 -2.989 1.00 0.00 H new ATOM 0 HB2 GLN A 5 8.024 -8.602 -2.210 1.00 0.00 H new ATOM 0 HB3 GLN A 5 6.492 -9.447 -2.316 1.00 0.00 H new ATOM 0 HG2 GLN A 5 6.315 -8.838 -4.710 1.00 0.00 H new ATOM 0 HG3 GLN A 5 7.836 -7.974 -4.608 1.00 0.00 H new ATOM 0 HE21 GLN A 5 7.843 -9.890 -6.447 1.00 0.00 H new ATOM 0 HE22 GLN A 5 8.725 -11.311 -5.878 1.00 0.00 H new ATOM 74 N SER A 6 6.865 -6.969 -0.049 1.00 0.00 N ATOM 75 CA SER A 6 6.585 -6.924 1.380 1.00 0.00 C ATOM 76 C SER A 6 5.584 -5.811 1.686 1.00 0.00 C ATOM 77 O SER A 6 4.634 -6.007 2.448 1.00 0.00 O ATOM 78 CB SER A 6 7.882 -6.730 2.176 1.00 0.00 C ATOM 79 OG SER A 6 8.437 -5.447 1.961 1.00 0.00 O ATOM 0 H SER A 6 7.827 -6.742 -0.302 1.00 0.00 H new ATOM 0 HA SER A 6 6.144 -7.874 1.682 1.00 0.00 H new ATOM 0 HB2 SER A 6 7.682 -6.867 3.239 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.605 -7.493 1.887 1.00 0.00 H new ATOM 0 HG SER A 6 8.181 -5.125 1.072 1.00 0.00 H new ATOM 85 N CYS A 7 5.794 -4.653 1.068 1.00 0.00 N ATOM 86 CA CYS A 7 4.916 -3.506 1.248 1.00 0.00 C ATOM 87 C CYS A 7 3.513 -3.840 0.755 1.00 0.00 C ATOM 88 O CYS A 7 2.523 -3.531 1.418 1.00 0.00 O ATOM 89 CB CYS A 7 5.476 -2.293 0.496 1.00 0.00 C ATOM 90 SG CYS A 7 4.562 -0.739 0.763 1.00 0.00 S ATOM 0 H CYS A 7 6.574 -4.485 0.432 1.00 0.00 H new ATOM 0 HA CYS A 7 4.862 -3.262 2.309 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.513 -2.144 0.796 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.482 -2.516 -0.571 1.00 0.00 H new ATOM 95 N TRP A 8 3.439 -4.500 -0.402 1.00 0.00 N ATOM 96 CA TRP A 8 2.166 -4.903 -0.984 1.00 0.00 C ATOM 97 C TRP A 8 1.389 -5.767 0.001 1.00 0.00 C ATOM 98 O TRP A 8 0.203 -5.545 0.236 1.00 0.00 O ATOM 99 CB TRP A 8 2.412 -5.683 -2.277 1.00 0.00 C ATOM 100 CG TRP A 8 1.157 -6.057 -3.007 1.00 0.00 C ATOM 101 CD1 TRP A 8 0.446 -7.217 -2.888 1.00 0.00 C ATOM 102 CD2 TRP A 8 0.478 -5.271 -3.990 1.00 0.00 C ATOM 103 NE1 TRP A 8 -0.639 -7.190 -3.724 1.00 0.00 N ATOM 104 CE2 TRP A 8 -0.641 -6.007 -4.414 1.00 0.00 C ATOM 105 CE3 TRP A 8 0.707 -4.014 -4.548 1.00 0.00 C ATOM 106 CZ2 TRP A 8 -1.531 -5.526 -5.371 1.00 0.00 C ATOM 107 CZ3 TRP A 8 -0.174 -3.538 -5.497 1.00 0.00 C ATOM 108 CH2 TRP A 8 -1.282 -4.291 -5.900 1.00 0.00 C ATOM 0 H TRP A 8 4.254 -4.766 -0.955 1.00 0.00 H new ATOM 0 HA TRP A 8 1.581 -4.011 -1.208 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.040 -5.085 -2.937 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.969 -6.590 -2.043 1.00 0.00 H new ATOM 0 HD1 TRP A 8 0.702 -8.035 -2.231 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -1.333 -7.931 -3.817 1.00 0.00 H new ATOM 0 HE3 TRP A 8 1.558 -3.424 -4.243 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -2.386 -6.107 -5.683 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -0.005 -2.566 -5.937 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -1.954 -3.888 -6.644 1.00 0.00 H new ATOM 119 N ALA A 9 2.075 -6.744 0.581 1.00 0.00 N ATOM 120 CA ALA A 9 1.464 -7.642 1.548 1.00 0.00 C ATOM 121 C ALA A 9 1.003 -6.877 2.784 1.00 0.00 C ATOM 122 O ALA A 9 -0.105 -7.092 3.279 1.00 0.00 O ATOM 123 CB ALA A 9 2.439 -8.742 1.935 1.00 0.00 C ATOM 0 H ALA A 9 3.060 -6.934 0.396 1.00 0.00 H new ATOM 0 HA ALA A 9 0.588 -8.098 1.086 1.00 0.00 H new ATOM 0 HB1 ALA A 9 1.969 -9.407 2.659 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.717 -9.311 1.048 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.332 -8.298 2.376 1.00 0.00 H new ATOM 129 N THR A 10 1.855 -5.982 3.269 1.00 0.00 N ATOM 130 CA THR A 10 1.546 -5.177 4.440 1.00 0.00 C ATOM 131 C THR A 10 0.328 -4.288 4.194 1.00 0.00 C ATOM 132 O THR A 10 -0.614 -4.274 4.985 1.00 0.00 O ATOM 133 CB THR A 10 2.755 -4.304 4.830 1.00 0.00 C ATOM 134 OG1 THR A 10 3.890 -5.139 5.098 1.00 0.00 O ATOM 135 CG2 THR A 10 2.447 -3.450 6.050 1.00 0.00 C ATOM 0 H THR A 10 2.772 -5.796 2.864 1.00 0.00 H new ATOM 0 HA THR A 10 1.317 -5.859 5.258 1.00 0.00 H new ATOM 0 HB THR A 10 2.977 -3.639 3.996 1.00 0.00 H new ATOM 0 HG1 THR A 10 4.236 -5.501 4.256 1.00 0.00 H new ATOM 0 HG21 THR A 10 3.319 -2.846 6.301 1.00 0.00 H new ATOM 0 HG22 THR A 10 1.602 -2.796 5.833 1.00 0.00 H new ATOM 0 HG23 THR A 10 2.199 -4.095 6.893 1.00 0.00 H new ATOM 143 N CYS A 11 0.347 -3.555 3.090 1.00 0.00 N ATOM 144 CA CYS A 11 -0.755 -2.669 2.734 1.00 0.00 C ATOM 145 C CYS A 11 -2.040 -3.457 2.504 1.00 0.00 C ATOM 146 O CYS A 11 -3.120 -3.017 2.899 1.00 0.00 O ATOM 147 CB CYS A 11 -0.397 -1.861 1.491 1.00 0.00 C ATOM 148 SG CYS A 11 1.041 -0.766 1.712 1.00 0.00 S ATOM 0 H CYS A 11 1.117 -3.556 2.421 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.925 -1.984 3.565 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.196 -2.548 0.669 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.258 -1.259 1.200 1.00 0.00 H new ATOM 153 N GLN A 12 -1.914 -4.618 1.868 1.00 0.00 N ATOM 154 CA GLN A 12 -3.057 -5.475 1.580 1.00 0.00 C ATOM 155 C GLN A 12 -3.682 -6.011 2.866 1.00 0.00 C ATOM 156 O GLN A 12 -4.900 -6.140 2.965 1.00 0.00 O ATOM 157 CB GLN A 12 -2.631 -6.633 0.676 1.00 0.00 C ATOM 158 CG GLN A 12 -3.768 -7.569 0.293 1.00 0.00 C ATOM 159 CD GLN A 12 -3.310 -8.727 -0.573 1.00 0.00 C ATOM 160 OE1 GLN A 12 -2.034 -8.747 -0.919 1.00 0.00 O flip ATOM 161 NE2 GLN A 12 -4.102 -9.599 -0.932 1.00 0.00 N flip ATOM 0 H GLN A 12 -1.022 -4.989 1.540 1.00 0.00 H new ATOM 0 HA GLN A 12 -3.808 -4.877 1.064 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -2.187 -6.227 -0.233 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -1.855 -7.208 1.181 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -4.231 -7.960 1.199 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -4.534 -7.004 -0.239 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -5.079 -9.550 -0.645 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -3.780 -10.371 -1.516 1.00 0.00 H new ATOM 170 N ALA A 13 -2.844 -6.326 3.841 1.00 0.00 N ATOM 171 CA ALA A 13 -3.322 -6.847 5.116 1.00 0.00 C ATOM 172 C ALA A 13 -3.870 -5.725 5.990 1.00 0.00 C ATOM 173 O ALA A 13 -4.928 -5.859 6.608 1.00 0.00 O ATOM 174 CB ALA A 13 -2.205 -7.584 5.836 1.00 0.00 C ATOM 0 H ALA A 13 -1.831 -6.231 3.776 1.00 0.00 H new ATOM 0 HA ALA A 13 -4.132 -7.548 4.917 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -2.576 -7.968 6.786 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.860 -8.414 5.219 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.377 -6.900 6.019 1.00 0.00 H new ATOM 180 N GLN A 14 -3.134 -4.621 6.036 1.00 0.00 N ATOM 181 CA GLN A 14 -3.514 -3.457 6.828 1.00 0.00 C ATOM 182 C GLN A 14 -4.821 -2.849 6.328 1.00 0.00 C ATOM 183 O GLN A 14 -5.739 -2.590 7.108 1.00 0.00 O ATOM 184 CB GLN A 14 -2.398 -2.411 6.771 1.00 0.00 C ATOM 185 CG GLN A 14 -2.774 -1.071 7.378 1.00 0.00 C ATOM 186 CD GLN A 14 -1.711 -0.010 7.169 1.00 0.00 C ATOM 187 OE1 GLN A 14 -0.552 -0.410 6.670 1.00 0.00 O flip ATOM 188 NE2 GLN A 14 -1.930 1.164 7.455 1.00 0.00 N flip ATOM 0 H GLN A 14 -2.258 -4.507 5.526 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.665 -3.779 7.858 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -1.523 -2.800 7.291 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -2.110 -2.259 5.731 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -3.712 -0.730 6.940 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -2.949 -1.198 8.446 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -2.836 1.435 7.838 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -1.206 1.868 7.310 1.00 0.00 H new ATOM 197 N HIS A 15 -4.898 -2.619 5.027 1.00 0.00 N ATOM 198 CA HIS A 15 -6.086 -2.038 4.430 1.00 0.00 C ATOM 199 C HIS A 15 -7.059 -3.129 4.015 1.00 0.00 C ATOM 200 O HIS A 15 -6.654 -4.185 3.539 1.00 0.00 O ATOM 201 CB HIS A 15 -5.694 -1.136 3.262 1.00 0.00 C ATOM 202 CG HIS A 15 -4.848 0.012 3.716 1.00 0.00 C ATOM 203 ND1 HIS A 15 -5.276 0.912 4.666 1.00 0.00 N ATOM 204 CD2 HIS A 15 -3.577 0.370 3.407 1.00 0.00 C ATOM 205 CE1 HIS A 15 -4.315 1.770 4.929 1.00 0.00 C ATOM 206 NE2 HIS A 15 -3.273 1.466 4.180 1.00 0.00 N ATOM 0 H HIS A 15 -4.150 -2.827 4.365 1.00 0.00 H new ATOM 0 HA HIS A 15 -6.597 -1.418 5.166 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -5.150 -1.718 2.518 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -6.593 -0.757 2.776 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -2.928 -0.113 2.691 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -4.370 2.584 5.637 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -2.383 1.965 4.175 1.00 0.00 H new ATOM 215 N SER A 16 -8.336 -2.880 4.237 1.00 0.00 N ATOM 216 CA SER A 16 -9.375 -3.850 3.926 1.00 0.00 C ATOM 217 C SER A 16 -9.705 -3.892 2.429 1.00 0.00 C ATOM 218 O SER A 16 -8.809 -3.878 1.582 1.00 0.00 O ATOM 219 CB SER A 16 -10.622 -3.534 4.751 1.00 0.00 C ATOM 220 OG SER A 16 -10.298 -3.389 6.124 1.00 0.00 O ATOM 0 H SER A 16 -8.683 -2.007 4.635 1.00 0.00 H new ATOM 0 HA SER A 16 -9.004 -4.841 4.187 1.00 0.00 H new ATOM 0 HB2 SER A 16 -11.083 -2.617 4.383 1.00 0.00 H new ATOM 0 HB3 SER A 16 -11.355 -4.331 4.629 1.00 0.00 H new ATOM 0 HG SER A 16 -11.111 -3.185 6.632 1.00 0.00 H new ATOM 226 N ILE A 17 -10.996 -3.974 2.112 1.00 0.00 N ATOM 227 CA ILE A 17 -11.458 -4.061 0.727 1.00 0.00 C ATOM 228 C ILE A 17 -11.240 -2.773 -0.063 1.00 0.00 C ATOM 229 O ILE A 17 -11.521 -2.729 -1.260 1.00 0.00 O ATOM 230 CB ILE A 17 -12.953 -4.442 0.658 1.00 0.00 C ATOM 231 CG1 ILE A 17 -13.817 -3.375 1.331 1.00 0.00 C ATOM 232 CG2 ILE A 17 -13.177 -5.787 1.318 1.00 0.00 C ATOM 233 CD1 ILE A 17 -15.303 -3.640 1.230 1.00 0.00 C ATOM 0 H ILE A 17 -11.747 -3.982 2.802 1.00 0.00 H new ATOM 0 HA ILE A 17 -10.852 -4.842 0.269 1.00 0.00 H new ATOM 0 HB ILE A 17 -13.244 -4.507 -0.391 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -13.540 -3.307 2.383 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -13.599 -2.407 0.881 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -14.234 -6.047 1.264 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -12.590 -6.547 0.803 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -12.869 -5.736 2.362 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -15.850 -2.841 1.730 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -15.595 -3.678 0.181 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -15.536 -4.592 1.706 1.00 0.00 H new ATOM 245 N TYR A 18 -10.743 -1.733 0.588 1.00 0.00 N ATOM 246 CA TYR A 18 -10.505 -0.466 -0.093 1.00 0.00 C ATOM 247 C TYR A 18 -9.042 -0.341 -0.501 1.00 0.00 C ATOM 248 O TYR A 18 -8.600 0.718 -0.950 1.00 0.00 O ATOM 249 CB TYR A 18 -10.897 0.718 0.792 1.00 0.00 C ATOM 250 CG TYR A 18 -12.386 0.878 1.016 1.00 0.00 C ATOM 251 CD1 TYR A 18 -13.162 -0.165 1.508 1.00 0.00 C ATOM 252 CD2 TYR A 18 -13.012 2.085 0.738 1.00 0.00 C ATOM 253 CE1 TYR A 18 -14.518 -0.005 1.713 1.00 0.00 C ATOM 254 CE2 TYR A 18 -14.367 2.251 0.941 1.00 0.00 C ATOM 255 CZ TYR A 18 -15.113 1.203 1.428 1.00 0.00 C ATOM 256 OH TYR A 18 -16.464 1.363 1.632 1.00 0.00 O ATOM 0 H TYR A 18 -10.498 -1.738 1.578 1.00 0.00 H new ATOM 0 HA TYR A 18 -11.127 -0.451 -0.988 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -10.408 0.608 1.760 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -10.511 1.633 0.342 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -12.698 -1.114 1.733 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -12.428 2.909 0.356 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -15.109 -0.824 2.095 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -14.838 3.197 0.719 1.00 0.00 H new ATOM 0 HH TYR A 18 -16.727 2.274 1.383 1.00 0.00 H new ATOM 266 N PHE A 19 -8.305 -1.434 -0.360 1.00 0.00 N ATOM 267 CA PHE A 19 -6.901 -1.464 -0.734 1.00 0.00 C ATOM 268 C PHE A 19 -6.769 -1.365 -2.249 1.00 0.00 C ATOM 269 O PHE A 19 -7.366 -2.156 -2.984 1.00 0.00 O ATOM 270 CB PHE A 19 -6.252 -2.757 -0.227 1.00 0.00 C ATOM 271 CG PHE A 19 -4.883 -3.024 -0.786 1.00 0.00 C ATOM 272 CD1 PHE A 19 -3.808 -2.221 -0.448 1.00 0.00 C ATOM 273 CD2 PHE A 19 -4.679 -4.082 -1.654 1.00 0.00 C ATOM 274 CE1 PHE A 19 -2.551 -2.471 -0.971 1.00 0.00 C ATOM 275 CE2 PHE A 19 -3.427 -4.337 -2.179 1.00 0.00 C ATOM 276 CZ PHE A 19 -2.362 -3.529 -1.837 1.00 0.00 C ATOM 0 H PHE A 19 -8.660 -2.315 0.013 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.390 -0.615 -0.279 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.185 -2.714 0.860 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -6.902 -3.597 -0.473 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -3.951 -1.392 0.230 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -5.510 -4.717 -1.925 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.718 -1.838 -0.701 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.282 -5.166 -2.855 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.382 -3.724 -2.246 1.00 0.00 H new ATOM 286 N ARG A 20 -5.998 -0.398 -2.717 1.00 0.00 N ATOM 287 CA ARG A 20 -5.811 -0.223 -4.145 1.00 0.00 C ATOM 288 C ARG A 20 -4.489 -0.840 -4.577 1.00 0.00 C ATOM 289 O ARG A 20 -4.460 -1.926 -5.149 1.00 0.00 O ATOM 290 CB ARG A 20 -5.865 1.259 -4.518 1.00 0.00 C ATOM 291 CG ARG A 20 -5.876 1.509 -6.020 1.00 0.00 C ATOM 292 CD ARG A 20 -6.952 0.690 -6.723 1.00 0.00 C ATOM 293 NE ARG A 20 -8.309 1.036 -6.291 1.00 0.00 N ATOM 294 CZ ARG A 20 -8.948 2.159 -6.634 1.00 0.00 C ATOM 295 NH1 ARG A 20 -8.351 3.069 -7.394 1.00 0.00 N ATOM 296 NH2 ARG A 20 -10.192 2.365 -6.224 1.00 0.00 N ATOM 0 H ARG A 20 -5.496 0.272 -2.134 1.00 0.00 H new ATOM 0 HA ARG A 20 -6.620 -0.732 -4.669 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -6.757 1.704 -4.077 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -5.006 1.767 -4.080 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -6.044 2.569 -6.211 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.900 1.261 -6.437 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -6.870 0.840 -7.799 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -6.776 -0.369 -6.535 1.00 0.00 H new ATOM 0 HE ARG A 20 -8.799 0.375 -5.688 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -7.397 2.914 -7.721 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -8.846 3.923 -7.651 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -10.661 1.667 -5.647 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -10.680 3.222 -6.485 1.00 0.00 H new ATOM 310 N ARG A 21 -3.394 -0.159 -4.284 1.00 0.00 N ATOM 311 CA ARG A 21 -2.079 -0.664 -4.631 1.00 0.00 C ATOM 312 C ARG A 21 -1.078 -0.336 -3.535 1.00 0.00 C ATOM 313 O ARG A 21 -1.370 0.434 -2.622 1.00 0.00 O ATOM 314 CB ARG A 21 -1.597 -0.108 -5.975 1.00 0.00 C ATOM 315 CG ARG A 21 -1.334 1.387 -5.978 1.00 0.00 C ATOM 316 CD ARG A 21 -0.538 1.796 -7.204 1.00 0.00 C ATOM 317 NE ARG A 21 -0.194 3.217 -7.192 1.00 0.00 N ATOM 318 CZ ARG A 21 0.705 3.777 -8.004 1.00 0.00 C ATOM 319 NH1 ARG A 21 1.376 3.037 -8.878 1.00 0.00 N ATOM 320 NH2 ARG A 21 0.932 5.080 -7.932 1.00 0.00 N ATOM 0 H ARG A 21 -3.391 0.743 -3.808 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.157 -1.747 -4.728 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.682 -0.626 -6.261 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.343 -0.335 -6.737 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -2.281 1.927 -5.958 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.789 1.666 -5.076 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.375 1.204 -7.256 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.115 1.571 -8.101 1.00 0.00 H new ATOM 0 HE ARG A 21 -0.671 3.818 -6.521 1.00 0.00 H new ATOM 0 HH11 ARG A 21 1.206 2.033 -8.933 1.00 0.00 H new ATOM 0 HH12 ARG A 21 2.061 3.473 -9.495 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.421 5.650 -7.258 1.00 0.00 H new ATOM 0 HH22 ARG A 21 1.618 5.513 -8.550 1.00 0.00 H new ATOM 334 N ALA A 22 0.098 -0.922 -3.638 1.00 0.00 N ATOM 335 CA ALA A 22 1.160 -0.702 -2.677 1.00 0.00 C ATOM 336 C ALA A 22 2.490 -0.655 -3.399 1.00 0.00 C ATOM 337 O ALA A 22 2.667 -1.321 -4.418 1.00 0.00 O ATOM 338 CB ALA A 22 1.163 -1.793 -1.625 1.00 0.00 C ATOM 0 H ALA A 22 0.344 -1.565 -4.391 1.00 0.00 H new ATOM 0 HA ALA A 22 0.993 0.250 -2.172 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.968 -1.610 -0.913 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.208 -1.795 -1.100 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.316 -2.760 -2.104 1.00 0.00 H new ATOM 344 N PHE A 23 3.413 0.133 -2.884 1.00 0.00 N ATOM 345 CA PHE A 23 4.726 0.261 -3.493 1.00 0.00 C ATOM 346 C PHE A 23 5.714 0.847 -2.502 1.00 0.00 C ATOM 347 O PHE A 23 5.323 1.473 -1.518 1.00 0.00 O ATOM 348 CB PHE A 23 4.660 1.131 -4.763 1.00 0.00 C ATOM 349 CG PHE A 23 4.141 2.533 -4.549 1.00 0.00 C ATOM 350 CD1 PHE A 23 4.891 3.477 -3.861 1.00 0.00 C ATOM 351 CD2 PHE A 23 2.899 2.904 -5.038 1.00 0.00 C ATOM 352 CE1 PHE A 23 4.414 4.759 -3.668 1.00 0.00 C ATOM 353 CE2 PHE A 23 2.417 4.186 -4.847 1.00 0.00 C ATOM 354 CZ PHE A 23 3.175 5.114 -4.162 1.00 0.00 C ATOM 0 H PHE A 23 3.280 0.696 -2.044 1.00 0.00 H new ATOM 0 HA PHE A 23 5.067 -0.734 -3.779 1.00 0.00 H new ATOM 0 HB2 PHE A 23 5.658 1.191 -5.196 1.00 0.00 H new ATOM 0 HB3 PHE A 23 4.025 0.632 -5.495 1.00 0.00 H new ATOM 0 HD1 PHE A 23 5.861 3.205 -3.471 1.00 0.00 H new ATOM 0 HD2 PHE A 23 2.300 2.183 -5.575 1.00 0.00 H new ATOM 0 HE1 PHE A 23 5.010 5.483 -3.131 1.00 0.00 H new ATOM 0 HE2 PHE A 23 1.447 4.461 -5.234 1.00 0.00 H new ATOM 0 HZ PHE A 23 2.800 6.116 -4.013 1.00 0.00 H new ATOM 364 N CYS A 24 6.990 0.660 -2.766 1.00 0.00 N ATOM 365 CA CYS A 24 8.014 1.192 -1.903 1.00 0.00 C ATOM 366 C CYS A 24 8.519 2.499 -2.487 1.00 0.00 C ATOM 367 O CYS A 24 9.112 2.524 -3.570 1.00 0.00 O ATOM 368 CB CYS A 24 9.160 0.194 -1.759 1.00 0.00 C ATOM 369 SG CYS A 24 10.503 0.765 -0.670 1.00 0.00 S ATOM 0 H CYS A 24 7.339 0.143 -3.573 1.00 0.00 H new ATOM 0 HA CYS A 24 7.598 1.373 -0.912 1.00 0.00 H new ATOM 0 HB2 CYS A 24 8.765 -0.745 -1.371 1.00 0.00 H new ATOM 0 HB3 CYS A 24 9.571 -0.017 -2.746 1.00 0.00 H new ATOM 0 HG CYS A 24 11.428 -0.146 -0.607 1.00 0.00 H new ATOM 374 N ASP A 25 8.275 3.583 -1.776 1.00 0.00 N ATOM 375 CA ASP A 25 8.695 4.898 -2.219 1.00 0.00 C ATOM 376 C ASP A 25 9.979 5.275 -1.503 1.00 0.00 C ATOM 377 O ASP A 25 10.000 5.356 -0.273 1.00 0.00 O ATOM 378 CB ASP A 25 7.593 5.921 -1.935 1.00 0.00 C ATOM 379 CG ASP A 25 7.831 7.257 -2.610 1.00 0.00 C ATOM 380 OD1 ASP A 25 8.879 7.879 -2.364 1.00 0.00 O ATOM 381 OD2 ASP A 25 6.959 7.695 -3.387 1.00 0.00 O ATOM 0 H ASP A 25 7.784 3.578 -0.882 1.00 0.00 H new ATOM 0 HA ASP A 25 8.878 4.887 -3.294 1.00 0.00 H new ATOM 0 HB2 ASP A 25 6.637 5.518 -2.269 1.00 0.00 H new ATOM 0 HB3 ASP A 25 7.516 6.074 -0.858 1.00 0.00 H new ATOM 386 N ARG A 26 11.045 5.474 -2.277 1.00 0.00 N ATOM 387 CA ARG A 26 12.358 5.812 -1.739 1.00 0.00 C ATOM 388 C ARG A 26 12.894 4.661 -0.892 1.00 0.00 C ATOM 389 O ARG A 26 13.613 3.794 -1.386 1.00 0.00 O ATOM 390 CB ARG A 26 12.298 7.098 -0.917 1.00 0.00 C ATOM 391 CG ARG A 26 12.052 8.343 -1.745 1.00 0.00 C ATOM 392 CD ARG A 26 11.503 9.467 -0.885 1.00 0.00 C ATOM 393 NE ARG A 26 10.117 9.214 -0.494 1.00 0.00 N ATOM 394 CZ ARG A 26 9.518 9.779 0.550 1.00 0.00 C ATOM 395 NH1 ARG A 26 10.191 10.600 1.342 1.00 0.00 N ATOM 396 NH2 ARG A 26 8.241 9.527 0.798 1.00 0.00 N ATOM 0 H ARG A 26 11.021 5.405 -3.294 1.00 0.00 H new ATOM 0 HA ARG A 26 13.037 5.978 -2.575 1.00 0.00 H new ATOM 0 HB2 ARG A 26 11.507 7.006 -0.173 1.00 0.00 H new ATOM 0 HB3 ARG A 26 13.235 7.214 -0.373 1.00 0.00 H new ATOM 0 HG2 ARG A 26 12.982 8.661 -2.215 1.00 0.00 H new ATOM 0 HG3 ARG A 26 11.350 8.118 -2.548 1.00 0.00 H new ATOM 0 HD2 ARG A 26 12.119 9.578 0.007 1.00 0.00 H new ATOM 0 HD3 ARG A 26 11.562 10.408 -1.433 1.00 0.00 H new ATOM 0 HE ARG A 26 9.574 8.561 -1.059 1.00 0.00 H new ATOM 0 HH11 ARG A 26 11.173 10.801 1.152 1.00 0.00 H new ATOM 0 HH12 ARG A 26 9.727 11.031 2.142 1.00 0.00 H new ATOM 0 HH21 ARG A 26 7.717 8.899 0.188 1.00 0.00 H new ATOM 0 HH22 ARG A 26 7.782 9.961 1.599 1.00 0.00 H new ATOM 410 N SER A 27 12.518 4.655 0.375 1.00 0.00 N ATOM 411 CA SER A 27 12.925 3.616 1.302 1.00 0.00 C ATOM 412 C SER A 27 11.846 3.474 2.374 1.00 0.00 C ATOM 413 O SER A 27 12.128 3.179 3.537 1.00 0.00 O ATOM 414 CB SER A 27 14.281 3.976 1.922 1.00 0.00 C ATOM 415 OG SER A 27 14.851 2.877 2.619 1.00 0.00 O ATOM 0 H SER A 27 11.922 5.371 0.789 1.00 0.00 H new ATOM 0 HA SER A 27 13.039 2.664 0.784 1.00 0.00 H new ATOM 0 HB2 SER A 27 14.964 4.303 1.138 1.00 0.00 H new ATOM 0 HB3 SER A 27 14.156 4.815 2.606 1.00 0.00 H new ATOM 0 HG SER A 27 14.192 2.509 3.244 1.00 0.00 H new ATOM 421 N GLN A 28 10.602 3.707 1.963 1.00 0.00 N ATOM 422 CA GLN A 28 9.455 3.632 2.860 1.00 0.00 C ATOM 423 C GLN A 28 8.265 2.989 2.158 1.00 0.00 C ATOM 424 O GLN A 28 7.984 3.284 0.994 1.00 0.00 O ATOM 425 CB GLN A 28 9.059 5.034 3.333 1.00 0.00 C ATOM 426 CG GLN A 28 10.142 5.763 4.109 1.00 0.00 C ATOM 427 CD GLN A 28 9.776 7.205 4.389 1.00 0.00 C ATOM 428 OE1 GLN A 28 8.757 7.487 5.021 1.00 0.00 O ATOM 429 NE2 GLN A 28 10.599 8.126 3.922 1.00 0.00 N ATOM 0 H GLN A 28 10.363 3.952 1.002 1.00 0.00 H new ATOM 0 HA GLN A 28 9.738 3.022 3.718 1.00 0.00 H new ATOM 0 HB2 GLN A 28 8.785 5.633 2.465 1.00 0.00 H new ATOM 0 HB3 GLN A 28 8.170 4.956 3.959 1.00 0.00 H new ATOM 0 HG2 GLN A 28 10.321 5.246 5.052 1.00 0.00 H new ATOM 0 HG3 GLN A 28 11.074 5.730 3.546 1.00 0.00 H new ATOM 0 HE21 GLN A 28 11.433 7.849 3.403 1.00 0.00 H new ATOM 0 HE22 GLN A 28 10.401 9.114 4.080 1.00 0.00 H new ATOM 438 N CYS A 29 7.564 2.127 2.873 1.00 0.00 N ATOM 439 CA CYS A 29 6.391 1.453 2.334 1.00 0.00 C ATOM 440 C CYS A 29 5.253 2.456 2.175 1.00 0.00 C ATOM 441 O CYS A 29 4.917 3.180 3.115 1.00 0.00 O ATOM 442 CB CYS A 29 5.978 0.305 3.263 1.00 0.00 C ATOM 443 SG CYS A 29 4.447 -0.568 2.783 1.00 0.00 S ATOM 0 H CYS A 29 7.787 1.874 3.836 1.00 0.00 H new ATOM 0 HA CYS A 29 6.627 1.035 1.355 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.792 -0.418 3.305 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.851 0.701 4.270 1.00 0.00 H new ATOM 448 N LYS A 30 4.672 2.513 0.987 1.00 0.00 N ATOM 449 CA LYS A 30 3.587 3.438 0.722 1.00 0.00 C ATOM 450 C LYS A 30 2.323 2.677 0.338 1.00 0.00 C ATOM 451 O LYS A 30 2.315 1.912 -0.630 1.00 0.00 O ATOM 452 CB LYS A 30 3.981 4.408 -0.394 1.00 0.00 C ATOM 453 CG LYS A 30 3.115 5.657 -0.458 1.00 0.00 C ATOM 454 CD LYS A 30 3.654 6.768 0.436 1.00 0.00 C ATOM 455 CE LYS A 30 3.776 6.326 1.883 1.00 0.00 C ATOM 456 NZ LYS A 30 4.232 7.425 2.769 1.00 0.00 N ATOM 0 H LYS A 30 4.935 1.929 0.193 1.00 0.00 H new ATOM 0 HA LYS A 30 3.387 4.009 1.628 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.020 4.705 -0.254 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.924 3.889 -1.351 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.065 6.012 -1.487 1.00 0.00 H new ATOM 0 HG3 LYS A 30 2.097 5.409 -0.156 1.00 0.00 H new ATOM 0 HD2 LYS A 30 4.631 7.085 0.071 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.994 7.634 0.376 1.00 0.00 H new ATOM 0 HE2 LYS A 30 2.811 5.958 2.231 1.00 0.00 H new ATOM 0 HE3 LYS A 30 4.477 5.494 1.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 4.301 7.077 3.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 5.165 7.760 2.454 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 3.550 8.210 2.728 1.00 0.00 H new ATOM 470 N CYS A 31 1.262 2.884 1.101 1.00 0.00 N ATOM 471 CA CYS A 31 -0.002 2.213 0.848 1.00 0.00 C ATOM 472 C CYS A 31 -0.989 3.132 0.141 1.00 0.00 C ATOM 473 O CYS A 31 -1.163 4.292 0.520 1.00 0.00 O ATOM 474 CB CYS A 31 -0.616 1.731 2.156 1.00 0.00 C ATOM 475 SG CYS A 31 0.421 0.571 3.103 1.00 0.00 S ATOM 0 H CYS A 31 1.252 3.514 1.903 1.00 0.00 H new ATOM 0 HA CYS A 31 0.205 1.361 0.201 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.832 2.597 2.781 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -1.569 1.250 1.938 1.00 0.00 H new ATOM 480 N VAL A 32 -1.648 2.599 -0.877 1.00 0.00 N ATOM 481 CA VAL A 32 -2.634 3.344 -1.632 1.00 0.00 C ATOM 482 C VAL A 32 -4.000 2.722 -1.399 1.00 0.00 C ATOM 483 O VAL A 32 -4.160 1.503 -1.519 1.00 0.00 O ATOM 484 CB VAL A 32 -2.298 3.333 -3.130 1.00 0.00 C ATOM 485 CG1 VAL A 32 -3.204 4.277 -3.900 1.00 0.00 C ATOM 486 CG2 VAL A 32 -0.836 3.689 -3.324 1.00 0.00 C ATOM 0 H VAL A 32 -1.512 1.641 -1.199 1.00 0.00 H new ATOM 0 HA VAL A 32 -2.634 4.381 -1.297 1.00 0.00 H new ATOM 0 HB VAL A 32 -2.470 2.332 -3.525 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -2.944 4.249 -4.958 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -4.242 3.969 -3.773 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -3.078 5.292 -3.522 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -0.598 3.681 -4.388 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -0.646 4.682 -2.917 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -0.212 2.960 -2.807 1.00 0.00 H new ATOM 496 N PHE A 33 -4.968 3.537 -1.022 1.00 0.00 N ATOM 497 CA PHE A 33 -6.297 3.035 -0.725 1.00 0.00 C ATOM 498 C PHE A 33 -7.336 4.140 -0.792 1.00 0.00 C ATOM 499 O PHE A 33 -7.034 5.316 -0.572 1.00 0.00 O ATOM 500 CB PHE A 33 -6.303 2.403 0.674 1.00 0.00 C ATOM 501 CG PHE A 33 -5.942 3.371 1.770 1.00 0.00 C ATOM 502 CD1 PHE A 33 -4.614 3.661 2.047 1.00 0.00 C ATOM 503 CD2 PHE A 33 -6.928 3.987 2.523 1.00 0.00 C ATOM 504 CE1 PHE A 33 -4.280 4.551 3.050 1.00 0.00 C ATOM 505 CE2 PHE A 33 -6.599 4.874 3.527 1.00 0.00 C ATOM 506 CZ PHE A 33 -5.274 5.157 3.791 1.00 0.00 C ATOM 0 H PHE A 33 -4.860 4.546 -0.914 1.00 0.00 H new ATOM 0 HA PHE A 33 -6.554 2.286 -1.474 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -7.292 1.992 0.874 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -5.602 1.569 0.691 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -3.833 3.186 1.472 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -7.967 3.770 2.322 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -3.243 4.772 3.254 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -7.378 5.347 4.106 1.00 0.00 H new ATOM 0 HZ PHE A 33 -5.016 5.852 4.576 1.00 0.00 H new ATOM 516 N VAL A 34 -8.561 3.744 -1.076 1.00 0.00 N ATOM 517 CA VAL A 34 -9.674 4.674 -1.145 1.00 0.00 C ATOM 518 C VAL A 34 -10.467 4.628 0.150 1.00 0.00 C ATOM 519 O VAL A 34 -10.270 3.730 0.973 1.00 0.00 O ATOM 520 CB VAL A 34 -10.609 4.379 -2.332 1.00 0.00 C ATOM 521 CG1 VAL A 34 -9.976 4.846 -3.630 1.00 0.00 C ATOM 522 CG2 VAL A 34 -10.948 2.899 -2.400 1.00 0.00 C ATOM 0 H VAL A 34 -8.814 2.774 -1.265 1.00 0.00 H new ATOM 0 HA VAL A 34 -9.255 5.669 -1.294 1.00 0.00 H new ATOM 0 HB VAL A 34 -11.538 4.929 -2.183 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -10.648 4.631 -4.461 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -9.793 5.919 -3.580 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -9.032 4.324 -3.783 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -11.610 2.716 -3.247 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -10.032 2.321 -2.524 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -11.446 2.597 -1.479 1.00 0.00 H new