USER MOD reduce.3.24.130724 H: found=0, std=0, add=135, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 133 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 SER N :NH3+ -108:sc= 0.142 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.571 USER MOD Single : A 12 ASN : amide:sc= 0.543 K(o=0.54,f=-0.0065) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -13.371 -0.125 -0.187 1.00 0.00 N ATOM 2 CA SER A 1 -13.189 -1.582 -0.064 1.00 0.00 C ATOM 3 C SER A 1 -11.982 -1.874 0.822 1.00 0.00 C ATOM 4 O SER A 1 -11.145 -0.994 1.026 1.00 0.00 O ATOM 5 CB SER A 1 -13.039 -2.216 -1.455 1.00 0.00 C ATOM 6 OG SER A 1 -11.945 -1.641 -2.141 1.00 0.00 O ATOM 0 H1 SER A 1 -14.208 0.168 0.357 1.00 0.00 H new ATOM 0 H2 SER A 1 -12.530 0.362 0.182 1.00 0.00 H new ATOM 0 H3 SER A 1 -13.504 0.125 -1.188 1.00 0.00 H new ATOM 0 HA SER A 1 -14.068 -2.024 0.405 1.00 0.00 H new ATOM 0 HB2 SER A 1 -12.891 -3.292 -1.358 1.00 0.00 H new ATOM 0 HB3 SER A 1 -13.954 -2.070 -2.029 1.00 0.00 H new ATOM 0 HG SER A 1 -11.859 -2.055 -3.025 1.00 0.00 H new ATOM 12 N LEU A 2 -11.869 -3.112 1.320 1.00 0.00 N ATOM 13 CA LEU A 2 -10.665 -3.579 2.008 1.00 0.00 C ATOM 14 C LEU A 2 -9.457 -3.507 1.064 1.00 0.00 C ATOM 15 O LEU A 2 -8.353 -3.183 1.486 1.00 0.00 O ATOM 16 CB LEU A 2 -10.907 -5.013 2.522 1.00 0.00 C ATOM 17 CG LEU A 2 -10.281 -5.329 3.886 1.00 0.00 C ATOM 18 CD1 LEU A 2 -11.051 -6.455 4.591 1.00 0.00 C ATOM 19 CD2 LEU A 2 -8.847 -5.765 3.678 1.00 0.00 C ATOM 0 H LEU A 2 -12.607 -3.813 1.256 1.00 0.00 H new ATOM 0 HA LEU A 2 -10.446 -2.939 2.862 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -11.982 -5.183 2.585 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -10.515 -5.717 1.788 1.00 0.00 H new ATOM 0 HG LEU A 2 -10.323 -4.435 4.508 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -10.589 -6.662 5.556 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -12.086 -6.149 4.742 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.025 -7.354 3.976 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -8.392 -5.992 4.642 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -8.825 -6.654 3.048 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -8.289 -4.963 3.194 1.00 0.00 H new ATOM 31 N PHE A 3 -9.684 -3.724 -0.237 1.00 0.00 N ATOM 32 CA PHE A 3 -8.659 -3.553 -1.264 1.00 0.00 C ATOM 33 C PHE A 3 -8.178 -2.113 -1.313 1.00 0.00 C ATOM 34 O PHE A 3 -6.978 -1.860 -1.315 1.00 0.00 O ATOM 35 CB PHE A 3 -9.220 -3.945 -2.635 1.00 0.00 C ATOM 36 CG PHE A 3 -8.155 -4.442 -3.592 1.00 0.00 C ATOM 37 CD1 PHE A 3 -7.407 -3.522 -4.354 1.00 0.00 C ATOM 38 CD2 PHE A 3 -7.886 -5.820 -3.700 1.00 0.00 C ATOM 39 CE1 PHE A 3 -6.400 -3.978 -5.222 1.00 0.00 C ATOM 40 CE2 PHE A 3 -6.879 -6.275 -4.569 1.00 0.00 C ATOM 41 CZ PHE A 3 -6.136 -5.355 -5.330 1.00 0.00 C ATOM 0 H PHE A 3 -10.587 -4.024 -0.604 1.00 0.00 H new ATOM 0 HA PHE A 3 -7.817 -4.198 -1.013 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -9.974 -4.721 -2.504 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -9.723 -3.084 -3.075 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -7.608 -2.464 -4.271 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -8.454 -6.528 -3.115 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -5.829 -3.271 -5.806 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -6.676 -7.332 -4.652 1.00 0.00 H new ATOM 0 HZ PHE A 3 -5.363 -5.706 -5.997 1.00 0.00 H new ATOM 51 N GLY A 4 -9.134 -1.184 -1.320 1.00 0.00 N ATOM 52 CA GLY A 4 -8.890 0.239 -1.128 1.00 0.00 C ATOM 53 C GLY A 4 -8.025 0.494 0.109 1.00 0.00 C ATOM 54 O GLY A 4 -7.017 1.186 0.005 1.00 0.00 O ATOM 0 H GLY A 4 -10.119 -1.408 -1.463 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -8.396 0.648 -2.010 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -9.841 0.762 -1.024 1.00 0.00 H new ATOM 58 N ALA A 5 -8.381 -0.089 1.261 1.00 0.00 N ATOM 59 CA ALA A 5 -7.600 0.041 2.492 1.00 0.00 C ATOM 60 C ALA A 5 -6.188 -0.567 2.392 1.00 0.00 C ATOM 61 O ALA A 5 -5.318 -0.182 3.168 1.00 0.00 O ATOM 62 CB ALA A 5 -8.374 -0.570 3.666 1.00 0.00 C ATOM 0 H ALA A 5 -9.218 -0.663 1.363 1.00 0.00 H new ATOM 0 HA ALA A 5 -7.453 1.108 2.662 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -7.788 -0.470 4.580 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -9.324 -0.049 3.786 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -8.561 -1.625 3.468 1.00 0.00 H new ATOM 68 N ILE A 6 -5.943 -1.492 1.458 1.00 0.00 N ATOM 69 CA ILE A 6 -4.651 -2.015 1.070 1.00 0.00 C ATOM 70 C ILE A 6 -4.026 -1.026 0.079 1.00 0.00 C ATOM 71 O ILE A 6 -3.278 -0.126 0.459 1.00 0.00 O ATOM 72 CB ILE A 6 -4.797 -3.498 0.660 1.00 0.00 C ATOM 73 CG1 ILE A 6 -5.195 -4.327 1.908 1.00 0.00 C ATOM 74 CG2 ILE A 6 -3.488 -4.054 0.092 1.00 0.00 C ATOM 75 CD1 ILE A 6 -5.756 -5.704 1.559 1.00 0.00 C ATOM 0 H ILE A 6 -6.701 -1.917 0.923 1.00 0.00 H new ATOM 0 HA ILE A 6 -3.922 -2.074 1.879 1.00 0.00 H new ATOM 0 HB ILE A 6 -5.562 -3.566 -0.113 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -4.322 -4.449 2.549 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -5.938 -3.774 2.483 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -3.627 -5.099 -0.186 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -3.200 -3.479 -0.788 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -2.704 -3.980 0.846 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -6.015 -6.234 2.475 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -6.647 -5.588 0.942 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -5.006 -6.274 1.010 1.00 0.00 H new ATOM 87 N ALA A 7 -4.250 -1.272 -1.206 1.00 0.00 N ATOM 88 CA ALA A 7 -3.655 -0.596 -2.351 1.00 0.00 C ATOM 89 C ALA A 7 -3.694 0.935 -2.229 1.00 0.00 C ATOM 90 O ALA A 7 -2.705 1.586 -2.556 1.00 0.00 O ATOM 91 CB ALA A 7 -4.362 -1.061 -3.628 1.00 0.00 C ATOM 0 H ALA A 7 -4.900 -2.003 -1.496 1.00 0.00 H new ATOM 0 HA ALA A 7 -2.600 -0.866 -2.389 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.923 -0.560 -4.490 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.245 -2.139 -3.737 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -5.422 -0.815 -3.567 1.00 0.00 H new ATOM 97 N GLY A 8 -4.791 1.504 -1.714 1.00 0.00 N ATOM 98 CA GLY A 8 -4.968 2.946 -1.561 1.00 0.00 C ATOM 99 C GLY A 8 -4.186 3.541 -0.388 1.00 0.00 C ATOM 100 O GLY A 8 -4.021 4.757 -0.321 1.00 0.00 O ATOM 0 H GLY A 8 -5.592 0.963 -1.388 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.658 3.441 -2.481 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.028 3.161 -1.426 1.00 0.00 H new ATOM 104 N PHE A 9 -3.683 2.709 0.530 1.00 0.00 N ATOM 105 CA PHE A 9 -2.646 3.093 1.482 1.00 0.00 C ATOM 106 C PHE A 9 -1.284 2.952 0.801 1.00 0.00 C ATOM 107 O PHE A 9 -0.455 3.857 0.911 1.00 0.00 O ATOM 108 CB PHE A 9 -2.774 2.238 2.764 1.00 0.00 C ATOM 109 CG PHE A 9 -1.504 1.586 3.288 1.00 0.00 C ATOM 110 CD1 PHE A 9 -0.447 2.371 3.789 1.00 0.00 C ATOM 111 CD2 PHE A 9 -1.375 0.183 3.258 1.00 0.00 C ATOM 112 CE1 PHE A 9 0.739 1.758 4.234 1.00 0.00 C ATOM 113 CE2 PHE A 9 -0.194 -0.429 3.711 1.00 0.00 C ATOM 114 CZ PHE A 9 0.866 0.358 4.192 1.00 0.00 C ATOM 0 H PHE A 9 -3.990 1.742 0.631 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.757 4.133 1.790 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.181 2.870 3.553 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.505 1.452 2.576 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.547 3.446 3.832 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.187 -0.424 2.885 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.552 2.363 4.608 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -0.101 -1.505 3.689 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.778 -0.112 4.529 1.00 0.00 H new ATOM 124 N ILE A 10 -1.047 1.838 0.094 1.00 0.00 N ATOM 125 CA ILE A 10 0.200 1.505 -0.543 1.00 0.00 C ATOM 126 C ILE A 10 0.568 2.609 -1.537 1.00 0.00 C ATOM 127 O ILE A 10 1.705 3.062 -1.507 1.00 0.00 O ATOM 128 CB ILE A 10 0.025 0.081 -1.102 1.00 0.00 C ATOM 129 CG1 ILE A 10 0.558 -0.900 -0.050 1.00 0.00 C ATOM 130 CG2 ILE A 10 0.691 -0.197 -2.434 1.00 0.00 C ATOM 131 CD1 ILE A 10 0.165 -2.346 -0.324 1.00 0.00 C ATOM 0 H ILE A 10 -1.762 1.124 -0.046 1.00 0.00 H new ATOM 0 HA ILE A 10 1.063 1.472 0.122 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.040 -0.039 -1.302 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.645 -0.827 -0.012 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.184 -0.608 0.932 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.500 -1.229 -2.728 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.287 0.476 -3.190 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.766 -0.038 -2.344 1.00 0.00 H new ATOM 0 HD11 ILE A 10 0.573 -2.988 0.456 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.922 -2.432 -0.333 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.562 -2.654 -1.291 1.00 0.00 H new ATOM 143 N GLU A 11 -0.368 3.134 -2.336 1.00 0.00 N ATOM 144 CA GLU A 11 -0.078 4.157 -3.346 1.00 0.00 C ATOM 145 C GLU A 11 0.512 5.473 -2.785 1.00 0.00 C ATOM 146 O GLU A 11 0.808 6.394 -3.546 1.00 0.00 O ATOM 147 CB GLU A 11 -1.305 4.389 -4.244 1.00 0.00 C ATOM 148 CG GLU A 11 -2.443 5.139 -3.543 1.00 0.00 C ATOM 149 CD GLU A 11 -3.647 5.335 -4.472 1.00 0.00 C ATOM 150 OE1 GLU A 11 -4.350 4.331 -4.730 1.00 0.00 O ATOM 151 OE2 GLU A 11 -3.856 6.486 -4.915 1.00 0.00 O ATOM 0 H GLU A 11 -1.350 2.860 -2.300 1.00 0.00 H new ATOM 0 HA GLU A 11 0.729 3.758 -3.960 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.999 4.952 -5.126 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.677 3.426 -4.594 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.753 4.585 -2.657 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.084 6.110 -3.202 1.00 0.00 H new ATOM 158 N ASN A 12 0.711 5.580 -1.466 1.00 0.00 N ATOM 159 CA ASN A 12 1.623 6.522 -0.824 1.00 0.00 C ATOM 160 C ASN A 12 2.591 5.783 0.110 1.00 0.00 C ATOM 161 O ASN A 12 3.804 5.944 -0.004 1.00 0.00 O ATOM 162 CB ASN A 12 0.823 7.566 -0.032 1.00 0.00 C ATOM 163 CG ASN A 12 0.389 8.800 -0.827 1.00 0.00 C ATOM 164 OD1 ASN A 12 0.199 9.862 -0.248 1.00 0.00 O ATOM 165 ND2 ASN A 12 0.214 8.714 -2.140 1.00 0.00 N ATOM 0 H ASN A 12 0.221 4.989 -0.795 1.00 0.00 H new ATOM 0 HA ASN A 12 2.204 7.026 -1.596 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -0.067 7.085 0.375 1.00 0.00 H new ATOM 0 HB3 ASN A 12 1.425 7.894 0.816 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -0.080 9.534 -2.670 1.00 0.00 H new ATOM 0 HD22 ASN A 12 0.373 7.828 -2.619 1.00 0.00 H new ATOM 172 N GLY A 13 2.068 5.002 1.064 1.00 0.00 N ATOM 173 CA GLY A 13 2.834 4.464 2.186 1.00 0.00 C ATOM 174 C GLY A 13 3.719 3.268 1.835 1.00 0.00 C ATOM 175 O GLY A 13 4.527 2.858 2.665 1.00 0.00 O ATOM 0 H GLY A 13 1.087 4.725 1.075 1.00 0.00 H new ATOM 0 HA2 GLY A 13 3.461 5.256 2.594 1.00 0.00 H new ATOM 0 HA3 GLY A 13 2.141 4.168 2.974 1.00 0.00 H new ATOM 179 N TRP A 14 3.586 2.711 0.628 1.00 0.00 N ATOM 180 CA TRP A 14 4.391 1.604 0.127 1.00 0.00 C ATOM 181 C TRP A 14 5.858 1.971 0.096 1.00 0.00 C ATOM 182 O TRP A 14 6.693 1.262 0.654 1.00 0.00 O ATOM 183 CB TRP A 14 3.911 1.296 -1.296 1.00 0.00 C ATOM 184 CG TRP A 14 4.549 0.225 -2.109 1.00 0.00 C ATOM 185 CD1 TRP A 14 5.027 -0.926 -1.618 1.00 0.00 C ATOM 186 CD2 TRP A 14 4.736 0.154 -3.553 1.00 0.00 C ATOM 187 NE1 TRP A 14 5.472 -1.732 -2.644 1.00 0.00 N ATOM 188 CE2 TRP A 14 5.351 -1.097 -3.863 1.00 0.00 C ATOM 189 CE3 TRP A 14 4.468 1.026 -4.628 1.00 0.00 C ATOM 190 CZ2 TRP A 14 5.724 -1.445 -5.170 1.00 0.00 C ATOM 191 CZ3 TRP A 14 4.822 0.680 -5.946 1.00 0.00 C ATOM 192 CH2 TRP A 14 5.454 -0.548 -6.218 1.00 0.00 C ATOM 0 H TRP A 14 2.891 3.032 -0.046 1.00 0.00 H new ATOM 0 HA TRP A 14 4.278 0.739 0.780 1.00 0.00 H new ATOM 0 HB2 TRP A 14 2.850 1.056 -1.229 1.00 0.00 H new ATOM 0 HB3 TRP A 14 3.993 2.221 -1.867 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.059 -1.185 -0.570 1.00 0.00 H new ATOM 0 HE1 TRP A 14 5.842 -2.674 -2.518 1.00 0.00 H new ATOM 0 HE3 TRP A 14 3.984 1.973 -4.438 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 6.211 -2.388 -5.368 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 4.607 1.362 -6.755 1.00 0.00 H new ATOM 0 HH2 TRP A 14 5.731 -0.801 -7.231 1.00 0.00 H new ATOM 203 N GLU A 15 6.164 3.064 -0.603 1.00 0.00 N ATOM 204 CA GLU A 15 7.515 3.283 -1.096 1.00 0.00 C ATOM 205 C GLU A 15 8.492 3.603 0.039 1.00 0.00 C ATOM 206 O GLU A 15 9.672 3.273 -0.056 1.00 0.00 O ATOM 207 CB GLU A 15 7.513 4.361 -2.190 1.00 0.00 C ATOM 208 CG GLU A 15 6.777 3.861 -3.445 1.00 0.00 C ATOM 209 CD GLU A 15 6.789 4.897 -4.571 1.00 0.00 C ATOM 210 OE1 GLU A 15 7.881 5.120 -5.139 1.00 0.00 O ATOM 211 OE2 GLU A 15 5.701 5.445 -4.858 1.00 0.00 O ATOM 0 H GLU A 15 5.500 3.802 -0.836 1.00 0.00 H new ATOM 0 HA GLU A 15 7.871 2.356 -1.545 1.00 0.00 H new ATOM 0 HB2 GLU A 15 7.032 5.265 -1.816 1.00 0.00 H new ATOM 0 HB3 GLU A 15 8.538 4.628 -2.446 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.243 2.940 -3.795 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.746 3.618 -3.187 1.00 0.00 H new ATOM 218 N GLY A 16 7.988 4.149 1.152 1.00 0.00 N ATOM 219 CA GLY A 16 8.764 4.382 2.364 1.00 0.00 C ATOM 220 C GLY A 16 8.999 3.117 3.198 1.00 0.00 C ATOM 221 O GLY A 16 9.641 3.212 4.240 1.00 0.00 O ATOM 0 H GLY A 16 7.015 4.444 1.232 1.00 0.00 H new ATOM 0 HA2 GLY A 16 9.728 4.811 2.091 1.00 0.00 H new ATOM 0 HA3 GLY A 16 8.249 5.121 2.978 1.00 0.00 H new ATOM 225 N MET A 17 8.468 1.961 2.775 1.00 0.00 N ATOM 226 CA MET A 17 8.517 0.681 3.482 1.00 0.00 C ATOM 227 C MET A 17 8.860 -0.478 2.527 1.00 0.00 C ATOM 228 O MET A 17 8.522 -1.630 2.798 1.00 0.00 O ATOM 229 CB MET A 17 7.184 0.453 4.217 1.00 0.00 C ATOM 230 CG MET A 17 6.928 1.549 5.260 1.00 0.00 C ATOM 231 SD MET A 17 5.694 1.142 6.526 1.00 0.00 S ATOM 232 CE MET A 17 4.187 1.220 5.530 1.00 0.00 C ATOM 0 H MET A 17 7.970 1.894 1.888 1.00 0.00 H new ATOM 0 HA MET A 17 9.317 0.711 4.222 1.00 0.00 H new ATOM 0 HB2 MET A 17 6.367 0.436 3.496 1.00 0.00 H new ATOM 0 HB3 MET A 17 7.198 -0.521 4.706 1.00 0.00 H new ATOM 0 HG2 MET A 17 7.870 1.782 5.756 1.00 0.00 H new ATOM 0 HG3 MET A 17 6.608 2.453 4.742 1.00 0.00 H new ATOM 0 HE1 MET A 17 3.324 0.994 6.157 1.00 0.00 H new ATOM 0 HE2 MET A 17 4.079 2.221 5.111 1.00 0.00 H new ATOM 0 HE3 MET A 17 4.248 0.493 4.721 1.00 0.00 H new ATOM 242 N ILE A 18 9.498 -0.183 1.384 1.00 0.00 N ATOM 243 CA ILE A 18 9.914 -1.182 0.393 1.00 0.00 C ATOM 244 C ILE A 18 10.946 -2.149 0.996 1.00 0.00 C ATOM 245 O ILE A 18 10.936 -3.327 0.647 1.00 0.00 O ATOM 246 CB ILE A 18 10.441 -0.457 -0.873 1.00 0.00 C ATOM 247 CG1 ILE A 18 9.296 0.218 -1.644 1.00 0.00 C ATOM 248 CG2 ILE A 18 11.247 -1.362 -1.820 1.00 0.00 C ATOM 249 CD1 ILE A 18 8.515 -0.652 -2.629 1.00 0.00 C ATOM 0 H ILE A 18 9.742 0.772 1.120 1.00 0.00 H new ATOM 0 HA ILE A 18 9.060 -1.792 0.098 1.00 0.00 H new ATOM 0 HB ILE A 18 11.131 0.301 -0.502 1.00 0.00 H new ATOM 0 HG12 ILE A 18 8.591 0.624 -0.918 1.00 0.00 H new ATOM 0 HG13 ILE A 18 9.710 1.064 -2.193 1.00 0.00 H new ATOM 0 HG21 ILE A 18 11.581 -0.782 -2.681 1.00 0.00 H new ATOM 0 HG22 ILE A 18 12.114 -1.760 -1.293 1.00 0.00 H new ATOM 0 HG23 ILE A 18 10.619 -2.186 -2.159 1.00 0.00 H new ATOM 0 HD11 ILE A 18 7.737 -0.055 -3.105 1.00 0.00 H new ATOM 0 HD12 ILE A 18 9.193 -1.038 -3.390 1.00 0.00 H new ATOM 0 HD13 ILE A 18 8.057 -1.485 -2.095 1.00 0.00 H new ATOM 261 N ASP A 19 11.817 -1.654 1.887 1.00 0.00 N ATOM 262 CA ASP A 19 12.752 -2.349 2.785 1.00 0.00 C ATOM 263 C ASP A 19 13.643 -3.439 2.161 1.00 0.00 C ATOM 264 O ASP A 19 14.290 -4.207 2.872 1.00 0.00 O ATOM 265 CB ASP A 19 11.999 -2.812 4.052 1.00 0.00 C ATOM 266 CG ASP A 19 11.488 -1.657 4.930 1.00 0.00 C ATOM 267 OD1 ASP A 19 11.443 -0.505 4.436 1.00 0.00 O ATOM 268 OD2 ASP A 19 11.154 -1.944 6.101 1.00 0.00 O ATOM 0 H ASP A 19 11.892 -0.644 2.010 1.00 0.00 H new ATOM 0 HA ASP A 19 13.505 -1.609 3.056 1.00 0.00 H new ATOM 0 HB2 ASP A 19 11.153 -3.431 3.754 1.00 0.00 H new ATOM 0 HB3 ASP A 19 12.661 -3.442 4.646 1.00 0.00 H new ATOM 273 N GLY A 20 13.722 -3.478 0.831 1.00 0.00 N ATOM 274 CA GLY A 20 14.433 -4.481 0.042 1.00 0.00 C ATOM 275 C GLY A 20 15.574 -3.905 -0.799 1.00 0.00 C ATOM 276 O GLY A 20 16.160 -4.637 -1.595 1.00 0.00 O ATOM 0 H GLY A 20 13.269 -2.775 0.247 1.00 0.00 H new ATOM 0 HA2 GLY A 20 14.835 -5.240 0.713 1.00 0.00 H new ATOM 0 HA3 GLY A 20 13.724 -4.982 -0.617 1.00 0.00 H new TER 280 GLY A 20