USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 139 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 VAL N :NH3+ -168:sc= 0.00276 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.187 K(o=-0.19,f=-2.2!) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 11.841 -2.733 -1.869 1.00 0.00 N ATOM 2 CA VAL A 1 11.676 -1.413 -1.231 1.00 0.00 C ATOM 3 C VAL A 1 11.008 -0.484 -2.254 1.00 0.00 C ATOM 4 O VAL A 1 9.977 -0.899 -2.775 1.00 0.00 O ATOM 5 CB VAL A 1 12.978 -0.957 -0.526 1.00 0.00 C ATOM 6 CG1 VAL A 1 14.194 -0.759 -1.450 1.00 0.00 C ATOM 7 CG2 VAL A 1 12.755 0.268 0.376 1.00 0.00 C ATOM 0 H1 VAL A 1 12.100 -3.437 -1.149 1.00 0.00 H new ATOM 0 H2 VAL A 1 10.948 -3.014 -2.322 1.00 0.00 H new ATOM 0 H3 VAL A 1 12.592 -2.680 -2.587 1.00 0.00 H new ATOM 0 HA VAL A 1 10.994 -1.419 -0.381 1.00 0.00 H new ATOM 0 HB VAL A 1 13.242 -1.806 0.104 1.00 0.00 H new ATOM 0 HG11 VAL A 1 15.052 -0.440 -0.859 1.00 0.00 H new ATOM 0 HG12 VAL A 1 14.427 -1.699 -1.951 1.00 0.00 H new ATOM 0 HG13 VAL A 1 13.964 0.002 -2.196 1.00 0.00 H new ATOM 0 HG21 VAL A 1 13.697 0.549 0.848 1.00 0.00 H new ATOM 0 HG22 VAL A 1 12.388 1.100 -0.225 1.00 0.00 H new ATOM 0 HG23 VAL A 1 12.022 0.025 1.145 1.00 0.00 H new ATOM 19 N LEU A 2 11.570 0.690 -2.579 1.00 0.00 N ATOM 20 CA LEU A 2 10.969 1.762 -3.379 1.00 0.00 C ATOM 21 C LEU A 2 9.708 2.317 -2.698 1.00 0.00 C ATOM 22 O LEU A 2 9.246 1.800 -1.678 1.00 0.00 O ATOM 23 CB LEU A 2 10.701 1.334 -4.846 1.00 0.00 C ATOM 24 CG LEU A 2 11.909 0.988 -5.744 1.00 0.00 C ATOM 25 CD1 LEU A 2 12.949 2.114 -5.773 1.00 0.00 C ATOM 26 CD2 LEU A 2 12.578 -0.348 -5.394 1.00 0.00 C ATOM 0 H LEU A 2 12.513 0.928 -2.271 1.00 0.00 H new ATOM 0 HA LEU A 2 11.699 2.570 -3.433 1.00 0.00 H new ATOM 0 HB2 LEU A 2 10.045 0.464 -4.823 1.00 0.00 H new ATOM 0 HB3 LEU A 2 10.147 2.138 -5.330 1.00 0.00 H new ATOM 0 HG LEU A 2 11.489 0.877 -6.744 1.00 0.00 H new ATOM 0 HD11 LEU A 2 13.780 1.825 -6.417 1.00 0.00 H new ATOM 0 HD12 LEU A 2 12.490 3.024 -6.159 1.00 0.00 H new ATOM 0 HD13 LEU A 2 13.318 2.294 -4.763 1.00 0.00 H new ATOM 0 HD21 LEU A 2 13.417 -0.522 -6.067 1.00 0.00 H new ATOM 0 HD22 LEU A 2 12.938 -0.316 -4.366 1.00 0.00 H new ATOM 0 HD23 LEU A 2 11.854 -1.156 -5.500 1.00 0.00 H new ATOM 38 N PHE A 3 9.122 3.383 -3.261 1.00 0.00 N ATOM 39 CA PHE A 3 7.901 3.972 -2.710 1.00 0.00 C ATOM 40 C PHE A 3 6.709 3.005 -2.779 1.00 0.00 C ATOM 41 O PHE A 3 5.775 3.094 -1.981 1.00 0.00 O ATOM 42 CB PHE A 3 7.613 5.320 -3.382 1.00 0.00 C ATOM 43 CG PHE A 3 6.713 6.224 -2.563 1.00 0.00 C ATOM 44 CD1 PHE A 3 7.207 6.833 -1.391 1.00 0.00 C ATOM 45 CD2 PHE A 3 5.388 6.466 -2.970 1.00 0.00 C ATOM 46 CE1 PHE A 3 6.383 7.690 -0.641 1.00 0.00 C ATOM 47 CE2 PHE A 3 4.570 7.335 -2.229 1.00 0.00 C ATOM 48 CZ PHE A 3 5.067 7.949 -1.065 1.00 0.00 C ATOM 0 H PHE A 3 9.475 3.851 -4.095 1.00 0.00 H new ATOM 0 HA PHE A 3 8.061 4.161 -1.648 1.00 0.00 H new ATOM 0 HB2 PHE A 3 8.557 5.833 -3.569 1.00 0.00 H new ATOM 0 HB3 PHE A 3 7.150 5.142 -4.352 1.00 0.00 H new ATOM 0 HD1 PHE A 3 8.220 6.641 -1.069 1.00 0.00 H new ATOM 0 HD2 PHE A 3 4.999 5.983 -3.854 1.00 0.00 H new ATOM 0 HE1 PHE A 3 6.760 8.150 0.261 1.00 0.00 H new ATOM 0 HE2 PHE A 3 3.559 7.532 -2.553 1.00 0.00 H new ATOM 0 HZ PHE A 3 4.438 8.619 -0.497 1.00 0.00 H new ATOM 58 N GLY A 4 6.812 2.000 -3.654 1.00 0.00 N ATOM 59 CA GLY A 4 5.929 0.844 -3.709 1.00 0.00 C ATOM 60 C GLY A 4 5.910 0.045 -2.401 1.00 0.00 C ATOM 61 O GLY A 4 4.922 -0.630 -2.132 1.00 0.00 O ATOM 0 H GLY A 4 7.541 1.974 -4.367 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.917 1.177 -3.940 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.244 0.191 -4.523 1.00 0.00 H new ATOM 65 N ALA A 5 6.956 0.141 -1.569 1.00 0.00 N ATOM 66 CA ALA A 5 6.934 -0.347 -0.195 1.00 0.00 C ATOM 67 C ALA A 5 6.534 0.773 0.771 1.00 0.00 C ATOM 68 O ALA A 5 5.674 0.548 1.618 1.00 0.00 O ATOM 69 CB ALA A 5 8.300 -0.932 0.176 1.00 0.00 C ATOM 0 H ALA A 5 7.845 0.563 -1.838 1.00 0.00 H new ATOM 0 HA ALA A 5 6.187 -1.137 -0.115 1.00 0.00 H new ATOM 0 HB1 ALA A 5 8.274 -1.294 1.204 1.00 0.00 H new ATOM 0 HB2 ALA A 5 8.536 -1.759 -0.494 1.00 0.00 H new ATOM 0 HB3 ALA A 5 9.064 -0.160 0.082 1.00 0.00 H new ATOM 75 N ILE A 6 7.143 1.966 0.658 1.00 0.00 N ATOM 76 CA ILE A 6 7.011 3.031 1.666 1.00 0.00 C ATOM 77 C ILE A 6 5.589 3.576 1.810 1.00 0.00 C ATOM 78 O ILE A 6 5.197 4.066 2.868 1.00 0.00 O ATOM 79 CB ILE A 6 8.050 4.152 1.401 1.00 0.00 C ATOM 80 CG1 ILE A 6 9.508 3.643 1.322 1.00 0.00 C ATOM 81 CG2 ILE A 6 7.976 5.312 2.413 1.00 0.00 C ATOM 82 CD1 ILE A 6 10.019 2.940 2.583 1.00 0.00 C ATOM 0 H ILE A 6 7.738 2.218 -0.131 1.00 0.00 H new ATOM 0 HA ILE A 6 7.227 2.579 2.634 1.00 0.00 H new ATOM 0 HB ILE A 6 7.765 4.530 0.419 1.00 0.00 H new ATOM 0 HG12 ILE A 6 9.591 2.954 0.482 1.00 0.00 H new ATOM 0 HG13 ILE A 6 10.161 4.489 1.106 1.00 0.00 H new ATOM 0 HG21 ILE A 6 8.731 6.059 2.166 1.00 0.00 H new ATOM 0 HG22 ILE A 6 6.987 5.768 2.372 1.00 0.00 H new ATOM 0 HG23 ILE A 6 8.158 4.930 3.418 1.00 0.00 H new ATOM 0 HD11 ILE A 6 11.050 2.620 2.429 1.00 0.00 H new ATOM 0 HD12 ILE A 6 9.975 3.629 3.427 1.00 0.00 H new ATOM 0 HD13 ILE A 6 9.397 2.070 2.792 1.00 0.00 H new ATOM 94 N ALA A 7 4.825 3.425 0.745 1.00 0.00 N ATOM 95 CA ALA A 7 3.414 3.763 0.653 1.00 0.00 C ATOM 96 C ALA A 7 2.635 2.673 -0.075 1.00 0.00 C ATOM 97 O ALA A 7 1.595 2.260 0.428 1.00 0.00 O ATOM 98 CB ALA A 7 3.244 5.113 -0.042 1.00 0.00 C ATOM 0 H ALA A 7 5.190 3.043 -0.127 1.00 0.00 H new ATOM 0 HA ALA A 7 3.009 3.837 1.662 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.184 5.358 -0.107 1.00 0.00 H new ATOM 0 HB2 ALA A 7 3.761 5.884 0.530 1.00 0.00 H new ATOM 0 HB3 ALA A 7 3.666 5.061 -1.046 1.00 0.00 H new ATOM 104 N GLY A 8 3.142 2.153 -1.201 1.00 0.00 N ATOM 105 CA GLY A 8 2.367 1.274 -2.077 1.00 0.00 C ATOM 106 C GLY A 8 1.802 0.048 -1.358 1.00 0.00 C ATOM 107 O GLY A 8 0.663 -0.339 -1.611 1.00 0.00 O ATOM 0 H GLY A 8 4.093 2.330 -1.525 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.545 1.841 -2.514 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.000 0.944 -2.901 1.00 0.00 H new ATOM 111 N PHE A 9 2.561 -0.533 -0.424 1.00 0.00 N ATOM 112 CA PHE A 9 2.134 -1.664 0.394 1.00 0.00 C ATOM 113 C PHE A 9 1.010 -1.277 1.358 1.00 0.00 C ATOM 114 O PHE A 9 0.148 -2.094 1.657 1.00 0.00 O ATOM 115 CB PHE A 9 3.345 -2.206 1.165 1.00 0.00 C ATOM 116 CG PHE A 9 2.997 -3.213 2.247 1.00 0.00 C ATOM 117 CD1 PHE A 9 2.421 -4.452 1.906 1.00 0.00 C ATOM 118 CD2 PHE A 9 3.194 -2.885 3.603 1.00 0.00 C ATOM 119 CE1 PHE A 9 2.073 -5.369 2.914 1.00 0.00 C ATOM 120 CE2 PHE A 9 2.847 -3.803 4.610 1.00 0.00 C ATOM 121 CZ PHE A 9 2.291 -5.048 4.265 1.00 0.00 C ATOM 0 H PHE A 9 3.509 -0.221 -0.214 1.00 0.00 H new ATOM 0 HA PHE A 9 1.736 -2.438 -0.262 1.00 0.00 H new ATOM 0 HB2 PHE A 9 4.032 -2.672 0.459 1.00 0.00 H new ATOM 0 HB3 PHE A 9 3.875 -1.370 1.620 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.246 -4.698 0.869 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.613 -1.926 3.870 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.638 -6.321 2.650 1.00 0.00 H new ATOM 0 HE2 PHE A 9 3.007 -3.552 5.648 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.032 -5.757 5.038 1.00 0.00 H new ATOM 131 N ILE A 10 0.992 -0.034 1.837 1.00 0.00 N ATOM 132 CA ILE A 10 -0.072 0.501 2.684 1.00 0.00 C ATOM 133 C ILE A 10 -1.319 0.776 1.824 1.00 0.00 C ATOM 134 O ILE A 10 -2.442 0.685 2.312 1.00 0.00 O ATOM 135 CB ILE A 10 0.413 1.782 3.416 1.00 0.00 C ATOM 136 CG1 ILE A 10 1.878 1.638 3.907 1.00 0.00 C ATOM 137 CG2 ILE A 10 -0.541 2.099 4.585 1.00 0.00 C ATOM 138 CD1 ILE A 10 2.394 2.798 4.763 1.00 0.00 C ATOM 0 H ILE A 10 1.731 0.642 1.643 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.336 -0.230 3.448 1.00 0.00 H new ATOM 0 HB ILE A 10 0.398 2.614 2.711 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.963 0.716 4.483 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.527 1.532 3.038 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.201 2.998 5.099 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.548 2.260 4.200 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.550 1.263 5.284 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.426 2.603 5.056 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.349 3.723 4.188 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.776 2.895 5.655 1.00 0.00 H new ATOM 150 N GLU A 11 -1.125 1.084 0.537 1.00 0.00 N ATOM 151 CA GLU A 11 -2.163 1.485 -0.402 1.00 0.00 C ATOM 152 C GLU A 11 -2.855 0.230 -0.917 1.00 0.00 C ATOM 153 O GLU A 11 -4.053 0.074 -0.696 1.00 0.00 O ATOM 154 CB GLU A 11 -1.574 2.322 -1.553 1.00 0.00 C ATOM 155 CG GLU A 11 -1.128 3.721 -1.105 1.00 0.00 C ATOM 156 CD GLU A 11 -0.353 4.442 -2.214 1.00 0.00 C ATOM 157 OE1 GLU A 11 0.889 4.285 -2.250 1.00 0.00 O ATOM 158 OE2 GLU A 11 -1.010 5.138 -3.018 1.00 0.00 O ATOM 0 H GLU A 11 -0.199 1.058 0.109 1.00 0.00 H new ATOM 0 HA GLU A 11 -2.894 2.119 0.100 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.722 1.794 -1.981 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.318 2.419 -2.343 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.001 4.311 -0.826 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -0.502 3.638 -0.216 1.00 0.00 H new ATOM 165 N ASN A 12 -2.113 -0.708 -1.525 1.00 0.00 N ATOM 166 CA ASN A 12 -2.661 -2.021 -1.867 1.00 0.00 C ATOM 167 C ASN A 12 -3.017 -2.830 -0.613 1.00 0.00 C ATOM 168 O ASN A 12 -3.861 -3.722 -0.693 1.00 0.00 O ATOM 169 CB ASN A 12 -1.755 -2.801 -2.840 1.00 0.00 C ATOM 170 CG ASN A 12 -0.405 -3.262 -2.282 1.00 0.00 C ATOM 171 OD1 ASN A 12 -0.309 -3.853 -1.216 1.00 0.00 O ATOM 172 ND2 ASN A 12 0.673 -3.048 -3.025 1.00 0.00 N ATOM 0 H ASN A 12 -1.136 -0.579 -1.787 1.00 0.00 H new ATOM 0 HA ASN A 12 -3.594 -1.847 -2.403 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -2.300 -3.679 -3.187 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -1.570 -2.175 -3.713 1.00 0.00 H new ATOM 0 HD21 ASN A 12 1.585 -3.377 -2.707 1.00 0.00 H new ATOM 0 HD22 ASN A 12 0.590 -2.555 -3.914 1.00 0.00 H new ATOM 179 N GLY A 13 -2.470 -2.459 0.554 1.00 0.00 N ATOM 180 CA GLY A 13 -2.855 -3.022 1.845 1.00 0.00 C ATOM 181 C GLY A 13 -4.184 -2.472 2.368 1.00 0.00 C ATOM 182 O GLY A 13 -4.645 -2.909 3.421 1.00 0.00 O ATOM 0 H GLY A 13 -1.739 -1.751 0.622 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.928 -4.106 1.755 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.071 -2.815 2.573 1.00 0.00 H new ATOM 186 N TRP A 14 -4.804 -1.532 1.647 1.00 0.00 N ATOM 187 CA TRP A 14 -6.054 -0.879 2.005 1.00 0.00 C ATOM 188 C TRP A 14 -7.025 -0.973 0.825 1.00 0.00 C ATOM 189 O TRP A 14 -7.985 -1.746 0.875 1.00 0.00 O ATOM 190 CB TRP A 14 -5.744 0.561 2.441 1.00 0.00 C ATOM 191 CG TRP A 14 -6.903 1.497 2.581 1.00 0.00 C ATOM 192 CD1 TRP A 14 -8.123 1.196 3.080 1.00 0.00 C ATOM 193 CD2 TRP A 14 -6.974 2.898 2.177 1.00 0.00 C ATOM 194 NE1 TRP A 14 -8.941 2.304 2.998 1.00 0.00 N ATOM 195 CE2 TRP A 14 -8.285 3.385 2.448 1.00 0.00 C ATOM 196 CE3 TRP A 14 -6.066 3.795 1.576 1.00 0.00 C ATOM 197 CZ2 TRP A 14 -8.675 4.698 2.143 1.00 0.00 C ATOM 198 CZ3 TRP A 14 -6.443 5.116 1.265 1.00 0.00 C ATOM 199 CH2 TRP A 14 -7.744 5.567 1.549 1.00 0.00 C ATOM 0 H TRP A 14 -4.427 -1.196 0.761 1.00 0.00 H new ATOM 0 HA TRP A 14 -6.544 -1.369 2.846 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -5.225 0.520 3.399 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -5.048 0.990 1.720 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -8.413 0.236 3.481 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -9.913 2.321 3.307 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -5.063 3.463 1.350 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -9.677 5.036 2.362 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -5.730 5.785 0.807 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -8.028 6.581 1.311 1.00 0.00 H new ATOM 210 N GLU A 15 -6.736 -0.276 -0.279 1.00 0.00 N ATOM 211 CA GLU A 15 -7.582 -0.178 -1.472 1.00 0.00 C ATOM 212 C GLU A 15 -7.501 -1.439 -2.353 1.00 0.00 C ATOM 213 O GLU A 15 -7.824 -1.420 -3.538 1.00 0.00 O ATOM 214 CB GLU A 15 -7.204 1.090 -2.268 1.00 0.00 C ATOM 215 CG GLU A 15 -7.424 2.407 -1.507 1.00 0.00 C ATOM 216 CD GLU A 15 -8.908 2.731 -1.286 1.00 0.00 C ATOM 217 OE1 GLU A 15 -9.546 2.023 -0.475 1.00 0.00 O ATOM 218 OE2 GLU A 15 -9.395 3.676 -1.946 1.00 0.00 O ATOM 0 H GLU A 15 -5.871 0.257 -0.369 1.00 0.00 H new ATOM 0 HA GLU A 15 -8.620 -0.102 -1.147 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -6.155 1.023 -2.558 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -7.788 1.114 -3.188 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -6.922 2.350 -0.541 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -6.958 3.222 -2.061 1.00 0.00 H new ATOM 225 N GLY A 16 -7.129 -2.559 -1.735 1.00 0.00 N ATOM 226 CA GLY A 16 -7.211 -3.914 -2.256 1.00 0.00 C ATOM 227 C GLY A 16 -8.121 -4.804 -1.406 1.00 0.00 C ATOM 228 O GLY A 16 -8.286 -5.973 -1.747 1.00 0.00 O ATOM 0 H GLY A 16 -6.736 -2.537 -0.794 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -7.585 -3.886 -3.279 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -6.212 -4.349 -2.293 1.00 0.00 H new ATOM 232 N MET A 17 -8.694 -4.288 -0.303 1.00 0.00 N ATOM 233 CA MET A 17 -9.547 -5.057 0.605 1.00 0.00 C ATOM 234 C MET A 17 -10.829 -4.331 1.026 1.00 0.00 C ATOM 235 O MET A 17 -11.710 -4.972 1.597 1.00 0.00 O ATOM 236 CB MET A 17 -8.738 -5.505 1.834 1.00 0.00 C ATOM 237 CG MET A 17 -7.640 -6.508 1.460 1.00 0.00 C ATOM 238 SD MET A 17 -6.755 -7.235 2.866 1.00 0.00 S ATOM 239 CE MET A 17 -5.729 -5.825 3.357 1.00 0.00 C ATOM 0 H MET A 17 -8.573 -3.316 -0.020 1.00 0.00 H new ATOM 0 HA MET A 17 -9.882 -5.930 0.045 1.00 0.00 H new ATOM 0 HB2 MET A 17 -8.287 -4.634 2.310 1.00 0.00 H new ATOM 0 HB3 MET A 17 -9.408 -5.956 2.565 1.00 0.00 H new ATOM 0 HG2 MET A 17 -8.087 -7.313 0.876 1.00 0.00 H new ATOM 0 HG3 MET A 17 -6.918 -6.009 0.814 1.00 0.00 H new ATOM 0 HE1 MET A 17 -5.117 -6.102 4.215 1.00 0.00 H new ATOM 0 HE2 MET A 17 -5.083 -5.539 2.527 1.00 0.00 H new ATOM 0 HE3 MET A 17 -6.370 -4.985 3.624 1.00 0.00 H new ATOM 249 N ILE A 18 -10.980 -3.037 0.714 1.00 0.00 N ATOM 250 CA ILE A 18 -12.249 -2.323 0.888 1.00 0.00 C ATOM 251 C ILE A 18 -13.346 -2.961 0.021 1.00 0.00 C ATOM 252 O ILE A 18 -14.490 -3.049 0.465 1.00 0.00 O ATOM 253 CB ILE A 18 -12.046 -0.814 0.619 1.00 0.00 C ATOM 254 CG1 ILE A 18 -11.104 -0.182 1.669 1.00 0.00 C ATOM 255 CG2 ILE A 18 -13.369 -0.027 0.554 1.00 0.00 C ATOM 256 CD1 ILE A 18 -11.622 -0.152 3.116 1.00 0.00 C ATOM 0 H ILE A 18 -10.229 -2.459 0.336 1.00 0.00 H new ATOM 0 HA ILE A 18 -12.590 -2.412 1.920 1.00 0.00 H new ATOM 0 HB ILE A 18 -11.584 -0.746 -0.366 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -10.160 -0.727 1.654 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -10.886 0.841 1.362 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -13.158 1.025 0.363 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -13.990 -0.424 -0.249 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -13.897 -0.124 1.502 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -10.876 0.314 3.760 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -12.548 0.422 3.159 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -11.810 -1.170 3.456 1.00 0.00 H new ATOM 268 N ASP A 19 -12.991 -3.480 -1.161 1.00 0.00 N ATOM 269 CA ASP A 19 -13.789 -4.473 -1.871 1.00 0.00 C ATOM 270 C ASP A 19 -13.030 -5.793 -1.772 1.00 0.00 C ATOM 271 O ASP A 19 -12.146 -6.080 -2.577 1.00 0.00 O ATOM 272 CB ASP A 19 -14.084 -4.060 -3.321 1.00 0.00 C ATOM 273 CG ASP A 19 -14.913 -5.122 -4.060 1.00 0.00 C ATOM 274 OD1 ASP A 19 -15.511 -5.989 -3.379 1.00 0.00 O ATOM 275 OD2 ASP A 19 -14.967 -5.030 -5.306 1.00 0.00 O ATOM 0 H ASP A 19 -12.135 -3.217 -1.650 1.00 0.00 H new ATOM 0 HA ASP A 19 -14.775 -4.571 -1.417 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -14.621 -3.111 -3.327 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -13.145 -3.898 -3.851 1.00 0.00 H new ATOM 280 N GLY A 20 -13.323 -6.549 -0.712 1.00 0.00 N ATOM 281 CA GLY A 20 -12.698 -7.829 -0.394 1.00 0.00 C ATOM 282 C GLY A 20 -13.728 -8.926 -0.117 1.00 0.00 C ATOM 283 O GLY A 20 -13.369 -9.965 0.433 1.00 0.00 O ATOM 0 H GLY A 20 -14.028 -6.274 -0.028 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -12.059 -8.135 -1.223 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -12.054 -7.710 0.478 1.00 0.00 H new TER 287 GLY A 20