USER MOD reduce.3.24.130724 H: found=0, std=0, add=130, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 113 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 1 GLY N :NH3+ -138:sc= 0.129 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= 0.236 X(o=0.24,f=-0.046) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.715 -6.354 -0.481 1.00 1.00 N ATOM 2 CA GLY A 1 -12.169 -6.970 0.740 1.00 1.00 C ATOM 3 C GLY A 1 -10.806 -6.379 1.061 1.00 1.00 C ATOM 4 O GLY A 1 -10.479 -5.311 0.551 1.00 1.00 O ATOM 0 H1 GLY A 1 -13.728 -6.158 -0.348 1.00 1.00 H new ATOM 0 H2 GLY A 1 -12.212 -5.465 -0.676 1.00 1.00 H new ATOM 0 H3 GLY A 1 -12.591 -7.004 -1.283 1.00 1.00 H new ATOM 0 HA2 GLY A 1 -12.850 -6.806 1.575 1.00 1.00 H new ATOM 0 HA3 GLY A 1 -12.083 -8.048 0.605 1.00 1.00 H new ATOM 8 N LEU A 2 -10.009 -7.090 1.866 1.00 1.00 N ATOM 9 CA LEU A 2 -8.691 -6.679 2.360 1.00 1.00 C ATOM 10 C LEU A 2 -7.788 -6.118 1.280 1.00 1.00 C ATOM 11 O LEU A 2 -7.124 -5.114 1.498 1.00 1.00 O ATOM 12 CB LEU A 2 -8.006 -7.881 3.007 1.00 1.00 C ATOM 13 CG LEU A 2 -6.825 -7.489 3.918 1.00 1.00 C ATOM 14 CD1 LEU A 2 -7.246 -6.653 5.136 1.00 1.00 C ATOM 15 CD2 LEU A 2 -6.156 -8.772 4.407 1.00 1.00 C ATOM 0 H LEU A 2 -10.279 -8.013 2.207 1.00 1.00 H new ATOM 0 HA LEU A 2 -8.858 -5.878 3.080 1.00 1.00 H new ATOM 0 HB2 LEU A 2 -8.739 -8.437 3.592 1.00 1.00 H new ATOM 0 HB3 LEU A 2 -7.647 -8.551 2.225 1.00 1.00 H new ATOM 0 HG LEU A 2 -6.147 -6.870 3.330 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -6.367 -6.412 5.734 1.00 1.00 H new ATOM 0 HD12 LEU A 2 -7.719 -5.731 4.798 1.00 1.00 H new ATOM 0 HD13 LEU A 2 -7.951 -7.222 5.742 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -5.316 -8.520 5.054 1.00 1.00 H new ATOM 0 HD22 LEU A 2 -6.878 -9.369 4.964 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -5.796 -9.344 3.551 1.00 1.00 H new ATOM 26 N PHE A 3 -7.762 -6.777 0.126 1.00 1.00 N ATOM 27 CA PHE A 3 -6.953 -6.355 -1.019 1.00 1.00 C ATOM 28 C PHE A 3 -7.214 -4.897 -1.414 1.00 1.00 C ATOM 29 O PHE A 3 -6.307 -4.166 -1.801 1.00 1.00 O ATOM 30 CB PHE A 3 -7.230 -7.285 -2.199 1.00 1.00 C ATOM 31 CG PHE A 3 -6.087 -7.335 -3.197 1.00 1.00 C ATOM 32 CD1 PHE A 3 -6.030 -6.413 -4.260 1.00 1.00 C ATOM 33 CD2 PHE A 3 -5.054 -8.278 -3.036 1.00 1.00 C ATOM 34 CE1 PHE A 3 -4.949 -6.440 -5.160 1.00 1.00 C ATOM 35 CE2 PHE A 3 -3.974 -8.305 -3.937 1.00 1.00 C ATOM 36 CZ PHE A 3 -3.922 -7.386 -4.999 1.00 1.00 C ATOM 0 H PHE A 3 -8.304 -7.624 -0.045 1.00 1.00 H new ATOM 0 HA PHE A 3 -5.904 -6.418 -0.731 1.00 1.00 H new ATOM 0 HB2 PHE A 3 -7.422 -8.290 -1.825 1.00 1.00 H new ATOM 0 HB3 PHE A 3 -8.136 -6.956 -2.709 1.00 1.00 H new ATOM 0 HD1 PHE A 3 -6.817 -5.684 -4.384 1.00 1.00 H new ATOM 0 HD2 PHE A 3 -5.091 -8.983 -2.218 1.00 1.00 H new ATOM 0 HE1 PHE A 3 -4.908 -5.733 -5.975 1.00 1.00 H new ATOM 0 HE2 PHE A 3 -3.185 -9.032 -3.813 1.00 1.00 H new ATOM 0 HZ PHE A 3 -3.093 -7.407 -5.691 1.00 1.00 H new ATOM 45 N GLY A 4 -8.462 -4.467 -1.256 1.00 1.00 N ATOM 46 CA GLY A 4 -8.878 -3.083 -1.436 1.00 1.00 C ATOM 47 C GLY A 4 -8.274 -2.160 -0.375 1.00 1.00 C ATOM 48 O GLY A 4 -7.937 -1.021 -0.685 1.00 1.00 O ATOM 0 H GLY A 4 -9.229 -5.086 -0.993 1.00 1.00 H new ATOM 0 HA2 GLY A 4 -8.579 -2.741 -2.427 1.00 1.00 H new ATOM 0 HA3 GLY A 4 -9.965 -3.023 -1.392 1.00 1.00 H new ATOM 52 N ALA A 5 -8.088 -2.639 0.862 1.00 1.00 N ATOM 53 CA ALA A 5 -7.398 -1.877 1.892 1.00 1.00 C ATOM 54 C ALA A 5 -5.892 -1.814 1.635 1.00 1.00 C ATOM 55 O ALA A 5 -5.297 -0.757 1.844 1.00 1.00 O ATOM 56 CB ALA A 5 -7.719 -2.450 3.279 1.00 1.00 C ATOM 0 H ALA A 5 -8.411 -3.557 1.168 1.00 1.00 H new ATOM 0 HA ALA A 5 -7.760 -0.849 1.858 1.00 1.00 H new ATOM 0 HB1 ALA A 5 -7.197 -1.872 4.041 1.00 1.00 H new ATOM 0 HB2 ALA A 5 -8.793 -2.396 3.455 1.00 1.00 H new ATOM 0 HB3 ALA A 5 -7.395 -3.490 3.327 1.00 1.00 H new ATOM 62 N ILE A 6 -5.278 -2.883 1.110 1.00 1.00 N ATOM 63 CA ILE A 6 -3.927 -2.810 0.575 1.00 1.00 C ATOM 64 C ILE A 6 -3.871 -1.760 -0.541 1.00 1.00 C ATOM 65 O ILE A 6 -2.939 -0.964 -0.553 1.00 1.00 O ATOM 66 CB ILE A 6 -3.440 -4.202 0.117 1.00 1.00 C ATOM 67 CG1 ILE A 6 -3.676 -5.224 1.249 1.00 1.00 C ATOM 68 CG2 ILE A 6 -1.956 -4.138 -0.297 1.00 1.00 C ATOM 69 CD1 ILE A 6 -3.108 -6.621 1.005 1.00 1.00 C ATOM 0 H ILE A 6 -5.704 -3.808 1.048 1.00 1.00 H new ATOM 0 HA ILE A 6 -3.239 -2.492 1.358 1.00 1.00 H new ATOM 0 HB ILE A 6 -4.007 -4.524 -0.757 1.00 1.00 H new ATOM 0 HG12 ILE A 6 -3.241 -4.829 2.167 1.00 1.00 H new ATOM 0 HG13 ILE A 6 -4.749 -5.312 1.417 1.00 1.00 H new ATOM 0 HG21 ILE A 6 -1.625 -5.126 -0.618 1.00 1.00 H new ATOM 0 HG22 ILE A 6 -1.838 -3.431 -1.118 1.00 1.00 H new ATOM 0 HG23 ILE A 6 -1.355 -3.812 0.552 1.00 1.00 H new ATOM 0 HD11 ILE A 6 -3.330 -7.258 1.861 1.00 1.00 H new ATOM 0 HD12 ILE A 6 -3.560 -7.046 0.109 1.00 1.00 H new ATOM 0 HD13 ILE A 6 -2.028 -6.556 0.871 1.00 1.00 H new ATOM 80 N ALA A 7 -4.870 -1.689 -1.431 1.00 1.00 N ATOM 81 CA ALA A 7 -4.889 -0.685 -2.499 1.00 1.00 C ATOM 82 C ALA A 7 -5.045 0.726 -1.912 1.00 1.00 C ATOM 83 O ALA A 7 -4.470 1.672 -2.440 1.00 1.00 O ATOM 84 CB ALA A 7 -5.996 -1.000 -3.509 1.00 1.00 C ATOM 0 H ALA A 7 -5.675 -2.316 -1.431 1.00 1.00 H new ATOM 0 HA ALA A 7 -3.937 -0.718 -3.028 1.00 1.00 H new ATOM 0 HB1 ALA A 7 -5.997 -0.245 -4.295 1.00 1.00 H new ATOM 0 HB2 ALA A 7 -5.819 -1.982 -3.948 1.00 1.00 H new ATOM 0 HB3 ALA A 7 -6.961 -0.998 -3.003 1.00 1.00 H new ATOM 90 N GLY A 8 -5.752 0.849 -0.782 1.00 1.00 N ATOM 91 CA GLY A 8 -5.702 2.016 0.083 1.00 1.00 C ATOM 92 C GLY A 8 -4.262 2.338 0.485 1.00 1.00 C ATOM 93 O GLY A 8 -3.788 3.424 0.179 1.00 1.00 O ATOM 0 H GLY A 8 -6.384 0.123 -0.444 1.00 1.00 H new ATOM 0 HA2 GLY A 8 -6.141 2.872 -0.430 1.00 1.00 H new ATOM 0 HA3 GLY A 8 -6.301 1.838 0.976 1.00 1.00 H new ATOM 97 N PHE A 9 -3.549 1.402 1.128 1.00 1.00 N ATOM 98 CA PHE A 9 -2.170 1.596 1.586 1.00 1.00 C ATOM 99 C PHE A 9 -1.235 2.012 0.445 1.00 1.00 C ATOM 100 O PHE A 9 -0.436 2.933 0.617 1.00 1.00 O ATOM 101 CB PHE A 9 -1.658 0.327 2.282 1.00 1.00 C ATOM 102 CG PHE A 9 -0.163 0.342 2.529 1.00 1.00 C ATOM 103 CD1 PHE A 9 0.364 1.106 3.585 1.00 1.00 C ATOM 104 CD2 PHE A 9 0.707 -0.345 1.657 1.00 1.00 C ATOM 105 CE1 PHE A 9 1.752 1.154 3.796 1.00 1.00 C ATOM 106 CE2 PHE A 9 2.097 -0.283 1.860 1.00 1.00 C ATOM 107 CZ PHE A 9 2.619 0.465 2.930 1.00 1.00 C ATOM 0 H PHE A 9 -3.921 0.478 1.346 1.00 1.00 H new ATOM 0 HA PHE A 9 -2.173 2.415 2.305 1.00 1.00 H new ATOM 0 HB2 PHE A 9 -2.176 0.209 3.234 1.00 1.00 H new ATOM 0 HB3 PHE A 9 -1.910 -0.541 1.672 1.00 1.00 H new ATOM 0 HD1 PHE A 9 -0.299 1.657 4.235 1.00 1.00 H new ATOM 0 HD2 PHE A 9 0.306 -0.918 0.834 1.00 1.00 H new ATOM 0 HE1 PHE A 9 2.153 1.720 4.624 1.00 1.00 H new ATOM 0 HE2 PHE A 9 2.764 -0.810 1.194 1.00 1.00 H new ATOM 0 HZ PHE A 9 3.687 0.510 3.087 1.00 1.00 H new ATOM 116 N ILE A 10 -1.367 1.380 -0.724 1.00 1.00 N ATOM 117 CA ILE A 10 -0.700 1.739 -1.972 1.00 1.00 C ATOM 118 C ILE A 10 -0.844 3.236 -2.332 1.00 1.00 C ATOM 119 O ILE A 10 0.045 3.776 -2.985 1.00 1.00 O ATOM 120 CB ILE A 10 -1.159 0.734 -3.060 1.00 1.00 C ATOM 121 CG1 ILE A 10 -0.512 -0.640 -2.740 1.00 1.00 C ATOM 122 CG2 ILE A 10 -0.877 1.210 -4.487 1.00 1.00 C ATOM 123 CD1 ILE A 10 -0.344 -1.631 -3.897 1.00 1.00 C ATOM 0 H ILE A 10 -1.972 0.565 -0.828 1.00 1.00 H new ATOM 0 HA ILE A 10 0.381 1.644 -1.870 1.00 1.00 H new ATOM 0 HB ILE A 10 -2.245 0.645 -3.030 1.00 1.00 H new ATOM 0 HG12 ILE A 10 0.472 -0.456 -2.310 1.00 1.00 H new ATOM 0 HG13 ILE A 10 -1.112 -1.123 -1.969 1.00 1.00 H new ATOM 0 HG21 ILE A 10 -1.224 0.459 -5.196 1.00 1.00 H new ATOM 0 HG22 ILE A 10 -1.401 2.149 -4.668 1.00 1.00 H new ATOM 0 HG23 ILE A 10 0.195 1.362 -4.615 1.00 1.00 H new ATOM 0 HD11 ILE A 10 0.120 -2.546 -3.528 1.00 1.00 H new ATOM 0 HD12 ILE A 10 -1.321 -1.865 -4.320 1.00 1.00 H new ATOM 0 HD13 ILE A 10 0.288 -1.188 -4.667 1.00 1.00 H new ATOM 134 N GLU A 11 -1.873 3.940 -1.843 1.00 1.00 N ATOM 135 CA GLU A 11 -2.035 5.387 -2.002 1.00 1.00 C ATOM 136 C GLU A 11 -1.910 6.132 -0.656 1.00 1.00 C ATOM 137 O GLU A 11 -2.036 7.357 -0.602 1.00 1.00 O ATOM 138 CB GLU A 11 -3.401 5.666 -2.652 1.00 1.00 C ATOM 139 CG GLU A 11 -3.567 5.042 -4.050 1.00 1.00 C ATOM 140 CD GLU A 11 -2.521 5.490 -5.081 1.00 1.00 C ATOM 141 OE1 GLU A 11 -2.060 6.651 -4.984 1.00 1.00 O ATOM 142 OE2 GLU A 11 -2.224 4.672 -5.981 1.00 1.00 O ATOM 0 H GLU A 11 -2.631 3.508 -1.315 1.00 1.00 H new ATOM 0 HA GLU A 11 -1.235 5.759 -2.643 1.00 1.00 H new ATOM 0 HB2 GLU A 11 -4.187 5.286 -2.000 1.00 1.00 H new ATOM 0 HB3 GLU A 11 -3.543 6.744 -2.727 1.00 1.00 H new ATOM 0 HG2 GLU A 11 -3.523 3.957 -3.956 1.00 1.00 H new ATOM 0 HG3 GLU A 11 -4.559 5.289 -4.428 1.00 1.00 H new ATOM 147 N ASN A 12 -1.716 5.423 0.464 1.00 1.00 N ATOM 148 CA ASN A 12 -1.899 5.918 1.829 1.00 1.00 C ATOM 149 C ASN A 12 -0.873 5.224 2.736 1.00 1.00 C ATOM 150 O ASN A 12 -1.229 4.440 3.617 1.00 1.00 O ATOM 151 CB ASN A 12 -3.334 5.684 2.373 1.00 1.00 C ATOM 152 CG ASN A 12 -4.532 6.233 1.593 1.00 1.00 C ATOM 153 OD1 ASN A 12 -5.637 5.720 1.733 1.00 1.00 O ATOM 154 ND2 ASN A 12 -4.389 7.274 0.787 1.00 1.00 N ATOM 0 H ASN A 12 -1.415 4.449 0.439 1.00 1.00 H new ATOM 0 HA ASN A 12 -1.749 6.998 1.819 1.00 1.00 H new ATOM 0 HB2 ASN A 12 -3.474 4.608 2.473 1.00 1.00 H new ATOM 0 HB3 ASN A 12 -3.376 6.106 3.377 1.00 1.00 H new ATOM 0 HD21 ASN A 12 -5.196 7.646 0.286 1.00 1.00 H new ATOM 0 HD22 ASN A 12 -3.472 7.704 0.667 1.00 1.00 H new ATOM 160 N GLY A 13 0.414 5.505 2.514 1.00 1.00 N ATOM 161 CA GLY A 13 1.508 4.999 3.344 1.00 1.00 C ATOM 162 C GLY A 13 2.493 4.101 2.597 1.00 1.00 C ATOM 163 O GLY A 13 3.509 3.727 3.187 1.00 1.00 O ATOM 0 H GLY A 13 0.728 6.097 1.745 1.00 1.00 H new ATOM 0 HA2 GLY A 13 2.051 5.845 3.765 1.00 1.00 H new ATOM 0 HA3 GLY A 13 1.087 4.442 4.181 1.00 1.00 H new ATOM 167 N TRP A 14 2.233 3.811 1.312 1.00 1.00 N ATOM 168 CA TRP A 14 3.081 3.041 0.394 1.00 1.00 C ATOM 169 C TRP A 14 4.562 3.326 0.568 1.00 1.00 C ATOM 170 O TRP A 14 5.367 2.402 0.520 1.00 1.00 O ATOM 171 CB TRP A 14 2.678 3.388 -1.042 1.00 1.00 C ATOM 172 CG TRP A 14 3.457 2.795 -2.187 1.00 1.00 C ATOM 173 CD1 TRP A 14 4.258 1.703 -2.166 1.00 1.00 C ATOM 174 CD2 TRP A 14 3.564 3.317 -3.545 1.00 1.00 C ATOM 175 NE1 TRP A 14 4.790 1.479 -3.418 1.00 1.00 N ATOM 176 CE2 TRP A 14 4.403 2.454 -4.311 1.00 1.00 C ATOM 177 CE3 TRP A 14 3.077 4.471 -4.187 1.00 1.00 C ATOM 178 CZ2 TRP A 14 4.708 2.704 -5.658 1.00 1.00 C ATOM 179 CZ3 TRP A 14 3.368 4.733 -5.539 1.00 1.00 C ATOM 180 CH2 TRP A 14 4.178 3.849 -6.276 1.00 1.00 C ATOM 0 H TRP A 14 1.374 4.127 0.862 1.00 1.00 H new ATOM 0 HA TRP A 14 2.930 1.985 0.616 1.00 1.00 H new ATOM 0 HB2 TRP A 14 1.635 3.098 -1.169 1.00 1.00 H new ATOM 0 HB3 TRP A 14 2.722 4.473 -1.142 1.00 1.00 H new ATOM 0 HD1 TRP A 14 4.452 1.095 -1.294 1.00 1.00 H new ATOM 0 HE1 TRP A 14 5.394 0.691 -3.653 1.00 1.00 H new ATOM 0 HE3 TRP A 14 2.468 5.169 -3.631 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 5.341 2.026 -6.211 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 2.968 5.617 -6.013 1.00 1.00 H new ATOM 0 HH2 TRP A 14 4.392 4.051 -7.315 1.00 1.00 H new ATOM 190 N GLU A 15 4.916 4.590 0.794 1.00 1.00 N ATOM 191 CA GLU A 15 6.289 5.043 0.947 1.00 1.00 C ATOM 192 C GLU A 15 7.077 4.198 1.970 1.00 1.00 C ATOM 193 O GLU A 15 8.252 3.908 1.746 1.00 1.00 O ATOM 194 CB GLU A 15 6.253 6.528 1.311 1.00 1.00 C ATOM 195 CG GLU A 15 7.645 7.170 1.321 1.00 1.00 C ATOM 196 CD GLU A 15 7.545 8.675 1.571 1.00 1.00 C ATOM 197 OE1 GLU A 15 7.424 9.052 2.758 1.00 1.00 O ATOM 198 OE2 GLU A 15 7.573 9.427 0.571 1.00 1.00 O ATOM 0 H GLU A 15 4.234 5.344 0.877 1.00 1.00 H new ATOM 0 HA GLU A 15 6.828 4.911 0.009 1.00 1.00 H new ATOM 0 HB2 GLU A 15 5.619 7.057 0.599 1.00 1.00 H new ATOM 0 HB3 GLU A 15 5.796 6.646 2.294 1.00 1.00 H new ATOM 0 HG2 GLU A 15 8.258 6.708 2.095 1.00 1.00 H new ATOM 0 HG3 GLU A 15 8.142 6.987 0.368 1.00 1.00 H new ATOM 203 N GLY A 16 6.424 3.697 3.030 1.00 1.00 N ATOM 204 CA GLY A 16 7.057 2.810 4.007 1.00 1.00 C ATOM 205 C GLY A 16 7.530 1.478 3.411 1.00 1.00 C ATOM 206 O GLY A 16 8.435 0.858 3.961 1.00 1.00 O ATOM 0 H GLY A 16 5.444 3.897 3.230 1.00 1.00 H new ATOM 0 HA2 GLY A 16 7.910 3.323 4.452 1.00 1.00 H new ATOM 0 HA3 GLY A 16 6.351 2.608 4.813 1.00 1.00 H new ATOM 210 N MET A 17 6.945 1.049 2.287 1.00 1.00 N ATOM 211 CA MET A 17 7.349 -0.102 1.483 1.00 1.00 C ATOM 212 C MET A 17 8.129 0.306 0.223 1.00 1.00 C ATOM 213 O MET A 17 8.690 -0.562 -0.443 1.00 1.00 O ATOM 214 CB MET A 17 6.109 -0.939 1.126 1.00 1.00 C ATOM 215 CG MET A 17 5.539 -1.684 2.340 1.00 1.00 C ATOM 216 SD MET A 17 6.586 -3.020 2.977 1.00 1.00 S ATOM 217 CE MET A 17 5.575 -3.537 4.389 1.00 1.00 C ATOM 0 H MET A 17 6.132 1.525 1.895 1.00 1.00 H new ATOM 0 HA MET A 17 8.032 -0.707 2.079 1.00 1.00 H new ATOM 0 HB2 MET A 17 5.341 -0.287 0.709 1.00 1.00 H new ATOM 0 HB3 MET A 17 6.371 -1.659 0.351 1.00 1.00 H new ATOM 0 HG2 MET A 17 5.366 -0.965 3.141 1.00 1.00 H new ATOM 0 HG3 MET A 17 4.569 -2.100 2.070 1.00 1.00 H new ATOM 0 HE1 MET A 17 6.067 -4.360 4.907 1.00 1.00 H new ATOM 0 HE2 MET A 17 5.452 -2.699 5.075 1.00 1.00 H new ATOM 0 HE3 MET A 17 4.597 -3.864 4.036 1.00 1.00 H new ATOM 225 N ILE A 18 8.211 1.605 -0.101 1.00 1.00 N ATOM 226 CA ILE A 18 9.238 2.136 -0.995 1.00 1.00 C ATOM 227 C ILE A 18 10.594 2.108 -0.255 1.00 1.00 C ATOM 228 O ILE A 18 11.631 2.005 -0.905 1.00 1.00 O ATOM 229 CB ILE A 18 8.841 3.525 -1.533 1.00 1.00 C ATOM 230 CG1 ILE A 18 7.485 3.398 -2.265 1.00 1.00 C ATOM 231 CG2 ILE A 18 9.907 4.045 -2.504 1.00 1.00 C ATOM 232 CD1 ILE A 18 7.041 4.673 -2.974 1.00 1.00 C ATOM 0 H ILE A 18 7.566 2.312 0.251 1.00 1.00 H new ATOM 0 HA ILE A 18 9.337 1.513 -1.884 1.00 1.00 H new ATOM 0 HB ILE A 18 8.758 4.229 -0.705 1.00 1.00 H new ATOM 0 HG12 ILE A 18 7.553 2.593 -2.996 1.00 1.00 H new ATOM 0 HG13 ILE A 18 6.720 3.110 -1.544 1.00 1.00 H new ATOM 0 HG21 ILE A 18 9.613 5.027 -2.876 1.00 1.00 H new ATOM 0 HG22 ILE A 18 10.863 4.124 -1.986 1.00 1.00 H new ATOM 0 HG23 ILE A 18 10.004 3.354 -3.342 1.00 1.00 H new ATOM 0 HD11 ILE A 18 6.082 4.502 -3.463 1.00 1.00 H new ATOM 0 HD12 ILE A 18 6.939 5.478 -2.246 1.00 1.00 H new ATOM 0 HD13 ILE A 18 7.784 4.952 -3.721 1.00 1.00 H new ATOM 243 N ASP A 19 10.559 2.119 1.088 1.00 1.00 N ATOM 244 CA ASP A 19 11.604 1.699 2.024 1.00 1.00 C ATOM 245 C ASP A 19 12.977 2.311 1.728 1.00 1.00 C ATOM 246 O ASP A 19 13.791 1.767 0.978 1.00 1.00 O ATOM 247 CB ASP A 19 11.646 0.167 2.133 1.00 1.00 C ATOM 248 CG ASP A 19 12.668 -0.312 3.174 1.00 1.00 C ATOM 249 OD1 ASP A 19 12.960 0.467 4.111 1.00 1.00 O ATOM 250 OD2 ASP A 19 13.123 -1.470 3.034 1.00 1.00 O ATOM 0 H ASP A 19 9.730 2.449 1.582 1.00 1.00 H new ATOM 0 HA ASP A 19 11.334 2.098 3.002 1.00 1.00 H new ATOM 0 HB2 ASP A 19 10.656 -0.204 2.400 1.00 1.00 H new ATOM 0 HB3 ASP A 19 11.894 -0.258 1.160 1.00 1.00 H new