USER MOD reduce.3.24.130724 H: found=0, std=0, add=132, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 130 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+ -166:sc= -0.0942 (180deg=-0.33) USER MOD Single : A 12 ASN : amide:sc= -0.0975 X(o=-0.097,f=0) USER MOD Single : A 17 MET CE :methyl 144:sc= 0 (180deg=-0.0409) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -14.527 -3.684 1.712 1.00 0.00 N ATOM 2 CA GLY A 1 -14.183 -2.275 1.616 1.00 0.00 C ATOM 3 C GLY A 1 -12.733 -2.035 2.042 1.00 0.00 C ATOM 4 O GLY A 1 -12.099 -1.084 1.586 1.00 0.00 O ATOM 0 H1 GLY A 1 -15.417 -3.860 1.203 1.00 0.00 H new ATOM 0 H2 GLY A 1 -13.768 -4.256 1.290 1.00 0.00 H new ATOM 0 H3 GLY A 1 -14.642 -3.946 2.712 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -14.327 -1.931 0.592 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.853 -1.690 2.246 1.00 0.00 H new ATOM 8 N LEU A 2 -12.252 -2.911 2.910 1.00 0.00 N ATOM 9 CA LEU A 2 -10.889 -2.806 3.402 1.00 0.00 C ATOM 10 C LEU A 2 -9.920 -3.275 2.314 1.00 0.00 C ATOM 11 O LEU A 2 -8.959 -2.579 1.993 1.00 0.00 O ATOM 12 CB LEU A 2 -10.737 -3.558 4.725 1.00 0.00 C ATOM 13 CG LEU A 2 -9.719 -2.983 5.712 1.00 0.00 C ATOM 14 CD1 LEU A 2 -10.338 -1.859 6.546 1.00 0.00 C ATOM 15 CD2 LEU A 2 -9.121 -4.085 6.588 1.00 0.00 C ATOM 0 H LEU A 2 -12.782 -3.697 3.286 1.00 0.00 H new ATOM 0 HA LEU A 2 -10.644 -1.767 3.622 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -11.710 -3.590 5.215 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -10.457 -4.588 4.504 1.00 0.00 H new ATOM 0 HG LEU A 2 -8.899 -2.546 5.141 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -9.593 -1.468 7.239 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -10.675 -1.059 5.886 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.187 -2.248 7.107 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -8.401 -3.649 7.280 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -9.916 -4.573 7.151 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -8.619 -4.819 5.957 1.00 0.00 H new ATOM 27 N PHE A 3 -10.208 -4.452 1.778 1.00 0.00 N ATOM 28 CA PHE A 3 -9.375 -5.021 0.733 1.00 0.00 C ATOM 29 C PHE A 3 -9.243 -4.058 -0.450 1.00 0.00 C ATOM 30 O PHE A 3 -8.289 -4.145 -1.221 1.00 0.00 O ATOM 31 CB PHE A 3 -10.066 -6.302 0.258 1.00 0.00 C ATOM 32 CG PHE A 3 -9.101 -7.435 -0.093 1.00 0.00 C ATOM 33 CD1 PHE A 3 -8.542 -7.495 -1.332 1.00 0.00 C ATOM 34 CD2 PHE A 3 -8.801 -8.385 0.833 1.00 0.00 C ATOM 35 CE1 PHE A 3 -7.647 -8.547 -1.658 1.00 0.00 C ATOM 36 CE2 PHE A 3 -7.906 -9.438 0.508 1.00 0.00 C ATOM 37 CZ PHE A 3 -7.347 -9.497 -0.731 1.00 0.00 C ATOM 0 H PHE A 3 -11.006 -5.027 2.048 1.00 0.00 H new ATOM 0 HA PHE A 3 -8.375 -5.217 1.120 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -10.746 -6.646 1.037 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -10.674 -6.072 -0.617 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -8.780 -6.741 -2.068 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -9.244 -8.338 1.817 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -7.204 -8.594 -2.642 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -7.669 -10.192 1.244 1.00 0.00 H new ATOM 0 HZ PHE A 3 -6.666 -10.297 -0.979 1.00 0.00 H new ATOM 47 N GLY A 4 -10.213 -3.163 -0.553 1.00 0.00 N ATOM 48 CA GLY A 4 -10.217 -2.185 -1.628 1.00 0.00 C ATOM 49 C GLY A 4 -9.445 -0.926 -1.227 1.00 0.00 C ATOM 50 O GLY A 4 -9.004 -0.164 -2.085 1.00 0.00 O ATOM 0 H GLY A 4 -11.002 -3.094 0.090 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -9.771 -2.620 -2.522 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -11.244 -1.921 -1.881 1.00 0.00 H new ATOM 54 N ALA A 5 -9.306 -0.747 0.079 1.00 0.00 N ATOM 55 CA ALA A 5 -8.595 0.407 0.604 1.00 0.00 C ATOM 56 C ALA A 5 -7.092 0.124 0.588 1.00 0.00 C ATOM 57 O ALA A 5 -6.283 1.047 0.498 1.00 0.00 O ATOM 58 CB ALA A 5 -9.113 0.730 2.007 1.00 0.00 C ATOM 0 H ALA A 5 -9.673 -1.381 0.788 1.00 0.00 H new ATOM 0 HA ALA A 5 -8.772 1.284 -0.019 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -8.580 1.595 2.401 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -10.179 0.951 1.959 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -8.949 -0.126 2.661 1.00 0.00 H new ATOM 64 N ILE A 6 -6.762 -1.156 0.676 1.00 0.00 N ATOM 65 CA ILE A 6 -5.369 -1.572 0.673 1.00 0.00 C ATOM 66 C ILE A 6 -4.619 -0.816 -0.426 1.00 0.00 C ATOM 67 O ILE A 6 -3.508 -0.335 -0.205 1.00 0.00 O ATOM 68 CB ILE A 6 -5.265 -3.094 0.554 1.00 0.00 C ATOM 69 CG1 ILE A 6 -6.062 -3.786 1.661 1.00 0.00 C ATOM 70 CG2 ILE A 6 -3.802 -3.543 0.535 1.00 0.00 C ATOM 71 CD1 ILE A 6 -5.701 -5.270 1.751 1.00 0.00 C ATOM 0 H ILE A 6 -7.435 -1.919 0.750 1.00 0.00 H new ATOM 0 HA ILE A 6 -4.892 -1.316 1.619 1.00 0.00 H new ATOM 0 HB ILE A 6 -5.707 -3.394 -0.396 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -5.861 -3.301 2.616 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -7.129 -3.679 1.467 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -3.756 -4.629 0.450 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -3.293 -3.090 -0.316 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -3.313 -3.230 1.458 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -6.282 -5.738 2.546 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -5.926 -5.757 0.802 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -4.638 -5.373 1.969 1.00 0.00 H new ATOM 83 N ALA A 7 -5.254 -0.736 -1.585 1.00 0.00 N ATOM 84 CA ALA A 7 -4.661 -0.048 -2.719 1.00 0.00 C ATOM 85 C ALA A 7 -4.109 1.302 -2.258 1.00 0.00 C ATOM 86 O ALA A 7 -3.009 1.693 -2.645 1.00 0.00 O ATOM 87 CB ALA A 7 -5.702 0.097 -3.831 1.00 0.00 C ATOM 0 H ALA A 7 -6.175 -1.137 -1.764 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.829 -0.624 -3.125 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.257 0.613 -4.681 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -6.041 -0.891 -4.143 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -6.551 0.672 -3.462 1.00 0.00 H new ATOM 93 N GLY A 8 -4.898 1.979 -1.436 1.00 0.00 N ATOM 94 CA GLY A 8 -4.502 3.278 -0.918 1.00 0.00 C ATOM 95 C GLY A 8 -3.285 3.153 0.001 1.00 0.00 C ATOM 96 O GLY A 8 -2.481 4.078 0.101 1.00 0.00 O ATOM 0 H GLY A 8 -5.810 1.652 -1.116 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.270 3.948 -1.746 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.332 3.724 -0.370 1.00 0.00 H new ATOM 100 N PHE A 9 -3.190 2.003 0.651 1.00 0.00 N ATOM 101 CA PHE A 9 -2.085 1.745 1.559 1.00 0.00 C ATOM 102 C PHE A 9 -0.815 1.382 0.788 1.00 0.00 C ATOM 103 O PHE A 9 0.293 1.568 1.288 1.00 0.00 O ATOM 104 CB PHE A 9 -2.493 0.559 2.435 1.00 0.00 C ATOM 105 CG PHE A 9 -1.510 0.254 3.566 1.00 0.00 C ATOM 106 CD1 PHE A 9 -1.250 1.194 4.514 1.00 0.00 C ATOM 107 CD2 PHE A 9 -0.894 -0.957 3.624 1.00 0.00 C ATOM 108 CE1 PHE A 9 -0.338 0.911 5.565 1.00 0.00 C ATOM 109 CE2 PHE A 9 0.019 -1.241 4.675 1.00 0.00 C ATOM 110 CZ PHE A 9 0.277 -0.301 5.622 1.00 0.00 C ATOM 0 H PHE A 9 -3.860 1.239 0.567 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.875 2.635 2.152 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.475 0.759 2.865 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.594 -0.326 1.807 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.738 2.157 4.467 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.099 -1.703 2.871 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -0.133 1.657 6.318 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.508 -2.203 4.721 1.00 0.00 H new ATOM 0 HZ PHE A 9 0.971 -0.517 6.421 1.00 0.00 H new ATOM 120 N ILE A 10 -1.019 0.871 -0.418 1.00 0.00 N ATOM 121 CA ILE A 10 0.097 0.479 -1.262 1.00 0.00 C ATOM 122 C ILE A 10 1.013 1.685 -1.480 1.00 0.00 C ATOM 123 O ILE A 10 2.214 1.525 -1.699 1.00 0.00 O ATOM 124 CB ILE A 10 -0.411 -0.149 -2.561 1.00 0.00 C ATOM 125 CG1 ILE A 10 -1.308 -1.355 -2.274 1.00 0.00 C ATOM 126 CG2 ILE A 10 0.753 -0.510 -3.487 1.00 0.00 C ATOM 127 CD1 ILE A 10 -1.520 -2.195 -3.534 1.00 0.00 C ATOM 0 H ILE A 10 -1.940 0.720 -0.830 1.00 0.00 H new ATOM 0 HA ILE A 10 0.694 -0.291 -0.773 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.021 0.590 -3.081 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.858 -1.970 -1.495 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.271 -1.014 -1.894 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.365 -0.955 -4.403 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.316 0.391 -3.731 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.408 -1.223 -2.987 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.161 -3.045 -3.301 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.993 -1.584 -4.303 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -0.558 -2.555 -3.897 1.00 0.00 H new ATOM 139 N GLU A 11 0.413 2.864 -1.411 1.00 0.00 N ATOM 140 CA GLU A 11 1.161 4.096 -1.598 1.00 0.00 C ATOM 141 C GLU A 11 2.248 4.224 -0.529 1.00 0.00 C ATOM 142 O GLU A 11 3.218 4.960 -0.710 1.00 0.00 O ATOM 143 CB GLU A 11 0.231 5.310 -1.581 1.00 0.00 C ATOM 144 CG GLU A 11 -0.252 5.650 -2.992 1.00 0.00 C ATOM 145 CD GLU A 11 -0.746 7.097 -3.069 1.00 0.00 C ATOM 146 OE1 GLU A 11 -1.576 7.459 -2.208 1.00 0.00 O ATOM 147 OE2 GLU A 11 -0.284 7.807 -3.989 1.00 0.00 O ATOM 0 H GLU A 11 -0.582 2.993 -1.228 1.00 0.00 H new ATOM 0 HA GLU A 11 1.642 4.061 -2.576 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.626 5.107 -0.938 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.753 6.167 -1.155 1.00 0.00 H new ATOM 0 HG2 GLU A 11 0.560 5.501 -3.704 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.056 4.972 -3.278 1.00 0.00 H new ATOM 154 N ASN A 12 2.051 3.497 0.560 1.00 0.00 N ATOM 155 CA ASN A 12 3.002 3.520 1.658 1.00 0.00 C ATOM 156 C ASN A 12 3.677 2.152 1.772 1.00 0.00 C ATOM 157 O ASN A 12 4.857 2.064 2.108 1.00 0.00 O ATOM 158 CB ASN A 12 2.304 3.815 2.987 1.00 0.00 C ATOM 159 CG ASN A 12 2.149 5.322 3.203 1.00 0.00 C ATOM 160 OD1 ASN A 12 1.055 5.864 3.214 1.00 0.00 O ATOM 161 ND2 ASN A 12 3.300 5.965 3.372 1.00 0.00 N ATOM 0 H ASN A 12 1.246 2.888 0.706 1.00 0.00 H new ATOM 0 HA ASN A 12 3.733 4.303 1.453 1.00 0.00 H new ATOM 0 HB2 ASN A 12 1.323 3.339 3.000 1.00 0.00 H new ATOM 0 HB3 ASN A 12 2.878 3.384 3.807 1.00 0.00 H new ATOM 0 HD21 ASN A 12 3.303 6.974 3.522 1.00 0.00 H new ATOM 0 HD22 ASN A 12 4.180 5.450 3.351 1.00 0.00 H new ATOM 168 N ALA A 13 2.897 1.119 1.487 1.00 0.00 N ATOM 169 CA ALA A 13 3.405 -0.241 1.553 1.00 0.00 C ATOM 170 C ALA A 13 4.284 -0.513 0.331 1.00 0.00 C ATOM 171 O ALA A 13 5.030 -1.491 0.303 1.00 0.00 O ATOM 172 CB ALA A 13 2.232 -1.219 1.657 1.00 0.00 C ATOM 0 H ALA A 13 1.918 1.196 1.210 1.00 0.00 H new ATOM 0 HA ALA A 13 4.023 -0.377 2.440 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.612 -2.239 1.707 1.00 0.00 H new ATOM 0 HB2 ALA A 13 1.656 -1.002 2.557 1.00 0.00 H new ATOM 0 HB3 ALA A 13 1.591 -1.113 0.782 1.00 0.00 H new ATOM 178 N TRP A 14 4.168 0.370 -0.650 1.00 0.00 N ATOM 179 CA TRP A 14 4.943 0.237 -1.872 1.00 0.00 C ATOM 180 C TRP A 14 6.112 1.220 -1.799 1.00 0.00 C ATOM 181 O TRP A 14 7.248 0.823 -1.548 1.00 0.00 O ATOM 182 CB TRP A 14 4.062 0.445 -3.106 1.00 0.00 C ATOM 183 CG TRP A 14 4.722 0.025 -4.419 1.00 0.00 C ATOM 184 CD1 TRP A 14 5.759 -0.806 -4.594 1.00 0.00 C ATOM 185 CD2 TRP A 14 4.344 0.451 -5.746 1.00 0.00 C ATOM 186 NE1 TRP A 14 6.077 -0.945 -5.930 1.00 0.00 N ATOM 187 CE2 TRP A 14 5.189 -0.157 -6.653 1.00 0.00 C ATOM 188 CE3 TRP A 14 3.323 1.321 -6.166 1.00 0.00 C ATOM 189 CZ2 TRP A 14 5.100 0.040 -8.036 1.00 0.00 C ATOM 190 CZ3 TRP A 14 3.247 1.508 -7.552 1.00 0.00 C ATOM 191 CH2 TRP A 14 4.090 0.903 -8.477 1.00 0.00 C ATOM 0 H TRP A 14 3.549 1.180 -0.623 1.00 0.00 H new ATOM 0 HA TRP A 14 5.343 -0.773 -1.968 1.00 0.00 H new ATOM 0 HB2 TRP A 14 3.138 -0.119 -2.979 1.00 0.00 H new ATOM 0 HB3 TRP A 14 3.787 1.498 -3.170 1.00 0.00 H new ATOM 0 HD1 TRP A 14 6.281 -1.304 -3.790 1.00 0.00 H new ATOM 0 HE1 TRP A 14 6.826 -1.520 -6.316 1.00 0.00 H new ATOM 0 HE3 TRP A 14 2.650 1.807 -5.475 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 5.774 -0.447 -8.725 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 2.480 2.168 -7.928 1.00 0.00 H new ATOM 0 HH2 TRP A 14 3.966 1.098 -9.532 1.00 0.00 H new ATOM 202 N GLU A 15 5.793 2.487 -2.024 1.00 0.00 N ATOM 203 CA GLU A 15 6.803 3.530 -1.987 1.00 0.00 C ATOM 204 C GLU A 15 7.810 3.257 -0.868 1.00 0.00 C ATOM 205 O GLU A 15 9.014 3.412 -1.059 1.00 0.00 O ATOM 206 CB GLU A 15 6.162 4.909 -1.821 1.00 0.00 C ATOM 207 CG GLU A 15 5.364 5.297 -3.068 1.00 0.00 C ATOM 208 CD GLU A 15 4.546 6.567 -2.824 1.00 0.00 C ATOM 209 OE1 GLU A 15 5.167 7.571 -2.412 1.00 0.00 O ATOM 210 OE2 GLU A 15 3.319 6.504 -3.053 1.00 0.00 O ATOM 0 H GLU A 15 4.850 2.814 -2.232 1.00 0.00 H new ATOM 0 HA GLU A 15 7.336 3.524 -2.938 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.505 4.906 -0.951 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.936 5.653 -1.634 1.00 0.00 H new ATOM 0 HG2 GLU A 15 6.044 5.454 -3.905 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.699 4.480 -3.347 1.00 0.00 H new ATOM 217 N GLY A 16 7.278 2.852 0.277 1.00 0.00 N ATOM 218 CA GLY A 16 8.115 2.554 1.427 1.00 0.00 C ATOM 219 C GLY A 16 8.957 1.300 1.183 1.00 0.00 C ATOM 220 O GLY A 16 10.154 1.288 1.464 1.00 0.00 O ATOM 0 H GLY A 16 6.278 2.723 0.432 1.00 0.00 H new ATOM 0 HA2 GLY A 16 8.769 3.401 1.634 1.00 0.00 H new ATOM 0 HA3 GLY A 16 7.490 2.411 2.309 1.00 0.00 H new ATOM 224 N MET A 17 8.297 0.276 0.661 1.00 0.00 N ATOM 225 CA MET A 17 8.969 -0.980 0.377 1.00 0.00 C ATOM 226 C MET A 17 9.991 -0.811 -0.750 1.00 0.00 C ATOM 227 O MET A 17 10.773 -1.721 -1.024 1.00 0.00 O ATOM 228 CB MET A 17 7.935 -2.033 -0.026 1.00 0.00 C ATOM 229 CG MET A 17 7.370 -2.745 1.204 1.00 0.00 C ATOM 230 SD MET A 17 8.477 -4.050 1.715 1.00 0.00 S ATOM 231 CE MET A 17 7.975 -5.340 0.589 1.00 0.00 C ATOM 0 H MET A 17 7.304 0.291 0.428 1.00 0.00 H new ATOM 0 HA MET A 17 9.495 -1.301 1.276 1.00 0.00 H new ATOM 0 HB2 MET A 17 7.125 -1.559 -0.580 1.00 0.00 H new ATOM 0 HB3 MET A 17 8.394 -2.762 -0.694 1.00 0.00 H new ATOM 0 HG2 MET A 17 7.235 -2.032 2.017 1.00 0.00 H new ATOM 0 HG3 MET A 17 6.388 -3.158 0.976 1.00 0.00 H new ATOM 0 HE1 MET A 17 8.847 -5.924 0.292 1.00 0.00 H new ATOM 0 HE2 MET A 17 7.252 -5.991 1.081 1.00 0.00 H new ATOM 0 HE3 MET A 17 7.519 -4.894 -0.295 1.00 0.00 H new ATOM 241 N ILE A 18 9.952 0.358 -1.371 1.00 0.00 N ATOM 242 CA ILE A 18 10.865 0.657 -2.462 1.00 0.00 C ATOM 243 C ILE A 18 12.089 1.390 -1.910 1.00 0.00 C ATOM 244 O ILE A 18 13.199 1.219 -2.413 1.00 0.00 O ATOM 245 CB ILE A 18 10.141 1.420 -3.572 1.00 0.00 C ATOM 246 CG1 ILE A 18 9.157 0.511 -4.311 1.00 0.00 C ATOM 247 CG2 ILE A 18 11.140 2.078 -4.527 1.00 0.00 C ATOM 248 CD1 ILE A 18 8.653 1.176 -5.594 1.00 0.00 C ATOM 0 H ILE A 18 9.303 1.110 -1.140 1.00 0.00 H new ATOM 0 HA ILE A 18 11.224 -0.264 -2.922 1.00 0.00 H new ATOM 0 HB ILE A 18 9.559 2.219 -3.113 1.00 0.00 H new ATOM 0 HG12 ILE A 18 9.642 -0.435 -4.554 1.00 0.00 H new ATOM 0 HG13 ILE A 18 8.313 0.279 -3.662 1.00 0.00 H new ATOM 0 HG21 ILE A 18 10.599 2.614 -5.307 1.00 0.00 H new ATOM 0 HG22 ILE A 18 11.766 2.778 -3.973 1.00 0.00 H new ATOM 0 HG23 ILE A 18 11.767 1.312 -4.982 1.00 0.00 H new ATOM 0 HD11 ILE A 18 7.955 0.509 -6.100 1.00 0.00 H new ATOM 0 HD12 ILE A 18 8.147 2.109 -5.346 1.00 0.00 H new ATOM 0 HD13 ILE A 18 9.497 1.384 -6.252 1.00 0.00 H new ATOM 260 N ASP A 19 11.846 2.190 -0.882 1.00 0.00 N ATOM 261 CA ASP A 19 12.915 2.950 -0.255 1.00 0.00 C ATOM 262 C ASP A 19 13.281 2.300 1.080 1.00 0.00 C ATOM 263 O ASP A 19 13.005 1.121 1.299 1.00 0.00 O ATOM 264 CB ASP A 19 12.478 4.389 0.023 1.00 0.00 C ATOM 265 CG ASP A 19 11.544 4.561 1.222 1.00 0.00 C ATOM 266 OD1 ASP A 19 11.030 3.524 1.694 1.00 0.00 O ATOM 267 OD2 ASP A 19 11.365 5.726 1.640 1.00 0.00 O ATOM 0 H ASP A 19 10.924 2.329 -0.467 1.00 0.00 H new ATOM 0 HA ASP A 19 13.767 2.958 -0.935 1.00 0.00 H new ATOM 0 HB2 ASP A 19 13.367 4.998 0.184 1.00 0.00 H new ATOM 0 HB3 ASP A 19 11.981 4.780 -0.865 1.00 0.00 H new