USER MOD reduce.3.24.130724 H: found=0, std=0, add=135, rem=0, adj=3 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+ -112:sc= 0.119 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.581 USER MOD Single : A 12 ASN : amide:sc= 0.272 X(o=0.27,f=0) USER MOD Single : A 17 MET CE :methyl 160:sc= -0.148 (180deg=-0.849) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -13.137 -0.724 0.494 1.00 0.00 N ATOM 2 CA SER A 1 -12.823 -2.160 0.620 1.00 0.00 C ATOM 3 C SER A 1 -11.492 -2.331 1.338 1.00 0.00 C ATOM 4 O SER A 1 -10.717 -1.381 1.420 1.00 0.00 O ATOM 5 CB SER A 1 -12.819 -2.829 -0.761 1.00 0.00 C ATOM 6 OG SER A 1 -11.863 -2.218 -1.604 1.00 0.00 O ATOM 0 H1 SER A 1 -13.958 -0.495 1.090 1.00 0.00 H new ATOM 0 H2 SER A 1 -12.318 -0.161 0.801 1.00 0.00 H new ATOM 0 H3 SER A 1 -13.357 -0.502 -0.498 1.00 0.00 H new ATOM 0 HA SER A 1 -13.592 -2.652 1.215 1.00 0.00 H new ATOM 0 HB2 SER A 1 -12.595 -3.891 -0.657 1.00 0.00 H new ATOM 0 HB3 SER A 1 -13.809 -2.755 -1.210 1.00 0.00 H new ATOM 0 HG SER A 1 -11.871 -2.657 -2.480 1.00 0.00 H new ATOM 12 N LEU A 2 -11.211 -3.543 1.829 1.00 0.00 N ATOM 13 CA LEU A 2 -9.894 -3.906 2.352 1.00 0.00 C ATOM 14 C LEU A 2 -8.818 -3.725 1.289 1.00 0.00 C ATOM 15 O LEU A 2 -7.708 -3.295 1.577 1.00 0.00 O ATOM 16 CB LEU A 2 -9.937 -5.367 2.806 1.00 0.00 C ATOM 17 CG LEU A 2 -8.752 -5.732 3.722 1.00 0.00 C ATOM 18 CD1 LEU A 2 -9.202 -6.566 4.926 1.00 0.00 C ATOM 19 CD2 LEU A 2 -7.728 -6.520 2.916 1.00 0.00 C ATOM 0 H LEU A 2 -11.893 -4.300 1.874 1.00 0.00 H new ATOM 0 HA LEU A 2 -9.648 -3.256 3.192 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -10.872 -5.553 3.334 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -9.930 -6.017 1.931 1.00 0.00 H new ATOM 0 HG LEU A 2 -8.315 -4.808 4.100 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -8.339 -6.803 5.547 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -9.926 -5.999 5.511 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -9.662 -7.490 4.577 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -6.886 -6.783 3.556 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -8.189 -7.430 2.532 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -7.375 -5.912 2.083 1.00 0.00 H new ATOM 31 N PHE A 3 -9.175 -4.029 0.045 1.00 0.00 N ATOM 32 CA PHE A 3 -8.273 -3.860 -1.089 1.00 0.00 C ATOM 33 C PHE A 3 -7.975 -2.384 -1.329 1.00 0.00 C ATOM 34 O PHE A 3 -6.833 -2.006 -1.575 1.00 0.00 O ATOM 35 CB PHE A 3 -8.905 -4.486 -2.332 1.00 0.00 C ATOM 36 CG PHE A 3 -7.889 -5.157 -3.235 1.00 0.00 C ATOM 37 CD1 PHE A 3 -7.055 -4.378 -4.062 1.00 0.00 C ATOM 38 CD2 PHE A 3 -7.737 -6.558 -3.211 1.00 0.00 C ATOM 39 CE1 PHE A 3 -6.080 -4.998 -4.863 1.00 0.00 C ATOM 40 CE2 PHE A 3 -6.763 -7.175 -4.015 1.00 0.00 C ATOM 41 CZ PHE A 3 -5.934 -6.396 -4.841 1.00 0.00 C ATOM 0 H PHE A 3 -10.093 -4.398 -0.205 1.00 0.00 H new ATOM 0 HA PHE A 3 -7.329 -4.360 -0.871 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -9.651 -5.219 -2.024 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -9.430 -3.714 -2.895 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -7.165 -3.304 -4.080 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -8.370 -7.158 -2.574 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -5.442 -4.399 -5.496 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -6.651 -8.249 -3.998 1.00 0.00 H new ATOM 0 HZ PHE A 3 -5.186 -6.871 -5.458 1.00 0.00 H new ATOM 51 N GLY A 4 -9.014 -1.559 -1.207 1.00 0.00 N ATOM 52 CA GLY A 4 -8.888 -0.114 -1.101 1.00 0.00 C ATOM 53 C GLY A 4 -7.951 0.283 0.044 1.00 0.00 C ATOM 54 O GLY A 4 -7.052 1.088 -0.173 1.00 0.00 O ATOM 0 H GLY A 4 -9.980 -1.885 -1.179 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -8.509 0.289 -2.040 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -9.871 0.327 -0.938 1.00 0.00 H new ATOM 58 N ALA A 5 -8.128 -0.287 1.245 1.00 0.00 N ATOM 59 CA ALA A 5 -7.290 0.016 2.403 1.00 0.00 C ATOM 60 C ALA A 5 -5.823 -0.390 2.189 1.00 0.00 C ATOM 61 O ALA A 5 -4.939 0.291 2.698 1.00 0.00 O ATOM 62 CB ALA A 5 -7.872 -0.640 3.661 1.00 0.00 C ATOM 0 H ALA A 5 -8.859 -0.972 1.436 1.00 0.00 H new ATOM 0 HA ALA A 5 -7.292 1.098 2.537 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -7.240 -0.408 4.518 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -8.878 -0.259 3.838 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -7.913 -1.720 3.522 1.00 0.00 H new ATOM 68 N ILE A 6 -5.560 -1.457 1.423 1.00 0.00 N ATOM 69 CA ILE A 6 -4.290 -1.795 0.813 1.00 0.00 C ATOM 70 C ILE A 6 -3.895 -0.657 -0.139 1.00 0.00 C ATOM 71 O ILE A 6 -3.150 0.257 0.219 1.00 0.00 O ATOM 72 CB ILE A 6 -4.338 -3.252 0.284 1.00 0.00 C ATOM 73 CG1 ILE A 6 -4.452 -4.222 1.487 1.00 0.00 C ATOM 74 CG2 ILE A 6 -3.100 -3.636 -0.532 1.00 0.00 C ATOM 75 CD1 ILE A 6 -4.705 -5.677 1.088 1.00 0.00 C ATOM 0 H ILE A 6 -6.282 -2.144 1.206 1.00 0.00 H new ATOM 0 HA ILE A 6 -3.452 -1.840 1.509 1.00 0.00 H new ATOM 0 HB ILE A 6 -5.202 -3.323 -0.376 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -3.533 -4.170 2.071 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -5.262 -3.887 2.136 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -3.195 -4.667 -0.873 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -3.013 -2.975 -1.394 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -2.210 -3.540 0.090 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -4.773 -6.294 1.984 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -5.639 -5.744 0.530 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -3.884 -6.031 0.465 1.00 0.00 H new ATOM 87 N ALA A 7 -4.272 -0.806 -1.401 1.00 0.00 N ATOM 88 CA ALA A 7 -3.788 -0.039 -2.540 1.00 0.00 C ATOM 89 C ALA A 7 -3.861 1.479 -2.325 1.00 0.00 C ATOM 90 O ALA A 7 -2.922 2.177 -2.696 1.00 0.00 O ATOM 91 CB ALA A 7 -4.577 -0.446 -3.786 1.00 0.00 C ATOM 0 H ALA A 7 -4.963 -1.505 -1.673 1.00 0.00 H new ATOM 0 HA ALA A 7 -2.731 -0.271 -2.667 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.221 0.124 -4.644 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.437 -1.511 -3.974 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -5.636 -0.242 -3.629 1.00 0.00 H new ATOM 97 N GLY A 8 -4.927 1.982 -1.692 1.00 0.00 N ATOM 98 CA GLY A 8 -5.151 3.406 -1.460 1.00 0.00 C ATOM 99 C GLY A 8 -4.255 3.996 -0.369 1.00 0.00 C ATOM 100 O GLY A 8 -4.092 5.212 -0.310 1.00 0.00 O ATOM 0 H GLY A 8 -5.672 1.394 -1.320 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.982 3.948 -2.390 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.194 3.561 -1.185 1.00 0.00 H new ATOM 104 N PHE A 9 -3.652 3.158 0.483 1.00 0.00 N ATOM 105 CA PHE A 9 -2.519 3.552 1.310 1.00 0.00 C ATOM 106 C PHE A 9 -1.249 3.482 0.467 1.00 0.00 C ATOM 107 O PHE A 9 -0.480 4.443 0.444 1.00 0.00 O ATOM 108 CB PHE A 9 -2.435 2.635 2.544 1.00 0.00 C ATOM 109 CG PHE A 9 -1.039 2.431 3.103 1.00 0.00 C ATOM 110 CD1 PHE A 9 -0.372 3.490 3.744 1.00 0.00 C ATOM 111 CD2 PHE A 9 -0.392 1.189 2.943 1.00 0.00 C ATOM 112 CE1 PHE A 9 0.926 3.300 4.251 1.00 0.00 C ATOM 113 CE2 PHE A 9 0.914 1.007 3.433 1.00 0.00 C ATOM 114 CZ PHE A 9 1.571 2.062 4.091 1.00 0.00 C ATOM 0 H PHE A 9 -3.941 2.188 0.614 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.641 4.574 1.667 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.066 3.051 3.329 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.850 1.662 2.283 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.857 4.450 3.847 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.899 0.377 2.444 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.428 4.107 4.764 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.412 0.057 3.304 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.571 1.921 4.473 1.00 0.00 H new ATOM 124 N ILE A 10 -1.021 2.353 -0.215 1.00 0.00 N ATOM 125 CA ILE A 10 0.181 2.041 -0.948 1.00 0.00 C ATOM 126 C ILE A 10 0.461 3.123 -1.995 1.00 0.00 C ATOM 127 O ILE A 10 1.601 3.561 -2.100 1.00 0.00 O ATOM 128 CB ILE A 10 -0.009 0.601 -1.460 1.00 0.00 C ATOM 129 CG1 ILE A 10 0.634 -0.371 -0.457 1.00 0.00 C ATOM 130 CG2 ILE A 10 0.525 0.316 -2.848 1.00 0.00 C ATOM 131 CD1 ILE A 10 -0.007 -1.751 -0.514 1.00 0.00 C ATOM 0 H ILE A 10 -1.713 1.605 -0.264 1.00 0.00 H new ATOM 0 HA ILE A 10 1.092 2.055 -0.350 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.087 0.463 -1.542 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.700 -0.457 -0.667 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.539 0.032 0.551 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.336 -0.727 -3.103 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.026 0.963 -3.570 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.598 0.507 -2.871 1.00 0.00 H new ATOM 0 HD11 ILE A 10 0.476 -2.407 0.210 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.068 -1.669 -0.278 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.111 -2.166 -1.515 1.00 0.00 H new ATOM 143 N GLU A 11 -0.550 3.646 -2.697 1.00 0.00 N ATOM 144 CA GLU A 11 -0.347 4.672 -3.719 1.00 0.00 C ATOM 145 C GLU A 11 0.298 5.973 -3.184 1.00 0.00 C ATOM 146 O GLU A 11 0.593 6.885 -3.957 1.00 0.00 O ATOM 147 CB GLU A 11 -1.646 4.922 -4.501 1.00 0.00 C ATOM 148 CG GLU A 11 -2.728 5.626 -3.676 1.00 0.00 C ATOM 149 CD GLU A 11 -3.997 5.852 -4.504 1.00 0.00 C ATOM 150 OE1 GLU A 11 -4.774 4.881 -4.650 1.00 0.00 O ATOM 151 OE2 GLU A 11 -4.176 6.992 -4.989 1.00 0.00 O ATOM 0 H GLU A 11 -1.524 3.371 -2.572 1.00 0.00 H new ATOM 0 HA GLU A 11 0.392 4.279 -4.417 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.421 5.525 -5.381 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.035 3.969 -4.859 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.966 5.027 -2.797 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.350 6.583 -3.317 1.00 0.00 H new ATOM 158 N ASN A 12 0.549 6.075 -1.873 1.00 0.00 N ATOM 159 CA ASN A 12 1.508 6.993 -1.266 1.00 0.00 C ATOM 160 C ASN A 12 2.524 6.219 -0.415 1.00 0.00 C ATOM 161 O ASN A 12 3.726 6.294 -0.653 1.00 0.00 O ATOM 162 CB ASN A 12 0.773 8.010 -0.385 1.00 0.00 C ATOM 163 CG ASN A 12 0.151 9.201 -1.122 1.00 0.00 C ATOM 164 OD1 ASN A 12 -0.135 10.217 -0.500 1.00 0.00 O ATOM 165 ND2 ASN A 12 -0.079 9.131 -2.427 1.00 0.00 N ATOM 0 H ASN A 12 0.069 5.496 -1.184 1.00 0.00 H new ATOM 0 HA ASN A 12 2.037 7.517 -2.062 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -0.016 7.490 0.158 1.00 0.00 H new ATOM 0 HB3 ASN A 12 1.473 8.392 0.359 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -0.495 9.924 -2.915 1.00 0.00 H new ATOM 0 HD22 ASN A 12 0.160 8.284 -2.942 1.00 0.00 H new ATOM 172 N GLY A 13 2.050 5.505 0.612 1.00 0.00 N ATOM 173 CA GLY A 13 2.866 4.981 1.701 1.00 0.00 C ATOM 174 C GLY A 13 3.578 3.667 1.386 1.00 0.00 C ATOM 175 O GLY A 13 4.268 3.138 2.258 1.00 0.00 O ATOM 0 H GLY A 13 1.061 5.272 0.707 1.00 0.00 H new ATOM 0 HA2 GLY A 13 3.613 5.728 1.970 1.00 0.00 H new ATOM 0 HA3 GLY A 13 2.232 4.835 2.575 1.00 0.00 H new ATOM 179 N TRP A 14 3.444 3.149 0.159 1.00 0.00 N ATOM 180 CA TRP A 14 4.136 1.953 -0.309 1.00 0.00 C ATOM 181 C TRP A 14 5.632 2.059 -0.101 1.00 0.00 C ATOM 182 O TRP A 14 6.260 1.078 0.289 1.00 0.00 O ATOM 183 CB TRP A 14 3.856 1.787 -1.804 1.00 0.00 C ATOM 184 CG TRP A 14 4.466 0.658 -2.562 1.00 0.00 C ATOM 185 CD1 TRP A 14 4.860 -0.509 -2.029 1.00 0.00 C ATOM 186 CD2 TRP A 14 4.698 0.540 -3.994 1.00 0.00 C ATOM 187 NE1 TRP A 14 5.333 -1.346 -3.017 1.00 0.00 N ATOM 188 CE2 TRP A 14 5.280 -0.735 -4.253 1.00 0.00 C ATOM 189 CE3 TRP A 14 4.481 1.390 -5.098 1.00 0.00 C ATOM 190 CZ2 TRP A 14 5.679 -1.129 -5.539 1.00 0.00 C ATOM 191 CZ3 TRP A 14 4.860 0.999 -6.397 1.00 0.00 C ATOM 192 CH2 TRP A 14 5.465 -0.253 -6.617 1.00 0.00 C ATOM 0 H TRP A 14 2.837 3.563 -0.548 1.00 0.00 H new ATOM 0 HA TRP A 14 3.774 1.097 0.260 1.00 0.00 H new ATOM 0 HB2 TRP A 14 2.775 1.709 -1.923 1.00 0.00 H new ATOM 0 HB3 TRP A 14 4.165 2.710 -2.295 1.00 0.00 H new ATOM 0 HD1 TRP A 14 4.813 -0.756 -0.979 1.00 0.00 H new ATOM 0 HE1 TRP A 14 5.677 -2.293 -2.856 1.00 0.00 H new ATOM 0 HE3 TRP A 14 4.018 2.354 -4.945 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 6.144 -2.091 -5.698 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 4.685 1.664 -7.230 1.00 0.00 H new ATOM 0 HH2 TRP A 14 5.765 -0.540 -7.614 1.00 0.00 H new ATOM 203 N GLU A 15 6.195 3.235 -0.384 1.00 0.00 N ATOM 204 CA GLU A 15 7.639 3.349 -0.549 1.00 0.00 C ATOM 205 C GLU A 15 8.376 2.999 0.748 1.00 0.00 C ATOM 206 O GLU A 15 9.395 2.316 0.707 1.00 0.00 O ATOM 207 CB GLU A 15 8.028 4.747 -1.054 1.00 0.00 C ATOM 208 CG GLU A 15 7.391 5.080 -2.413 1.00 0.00 C ATOM 209 CD GLU A 15 7.952 6.381 -2.998 1.00 0.00 C ATOM 210 OE1 GLU A 15 7.779 7.434 -2.343 1.00 0.00 O ATOM 211 OE2 GLU A 15 8.552 6.306 -4.093 1.00 0.00 O ATOM 0 H GLU A 15 5.680 4.107 -0.502 1.00 0.00 H new ATOM 0 HA GLU A 15 7.946 2.626 -1.305 1.00 0.00 H new ATOM 0 HB2 GLU A 15 7.722 5.493 -0.320 1.00 0.00 H new ATOM 0 HB3 GLU A 15 9.113 4.810 -1.140 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.570 4.261 -3.109 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.311 5.169 -2.297 1.00 0.00 H new ATOM 218 N GLY A 16 7.810 3.371 1.904 1.00 0.00 N ATOM 219 CA GLY A 16 8.361 3.043 3.216 1.00 0.00 C ATOM 220 C GLY A 16 8.145 1.584 3.630 1.00 0.00 C ATOM 221 O GLY A 16 8.574 1.203 4.717 1.00 0.00 O ATOM 0 H GLY A 16 6.948 3.914 1.950 1.00 0.00 H new ATOM 0 HA2 GLY A 16 9.430 3.256 3.214 1.00 0.00 H new ATOM 0 HA3 GLY A 16 7.907 3.694 3.963 1.00 0.00 H new ATOM 225 N MET A 17 7.477 0.777 2.797 1.00 0.00 N ATOM 226 CA MET A 17 7.171 -0.632 3.026 1.00 0.00 C ATOM 227 C MET A 17 7.794 -1.531 1.948 1.00 0.00 C ATOM 228 O MET A 17 7.575 -2.741 1.977 1.00 0.00 O ATOM 229 CB MET A 17 5.645 -0.835 3.082 1.00 0.00 C ATOM 230 CG MET A 17 4.883 -0.016 4.135 1.00 0.00 C ATOM 231 SD MET A 17 4.806 -0.699 5.819 1.00 0.00 S ATOM 232 CE MET A 17 6.392 -0.175 6.523 1.00 0.00 C ATOM 0 H MET A 17 7.119 1.110 1.902 1.00 0.00 H new ATOM 0 HA MET A 17 7.607 -0.920 3.982 1.00 0.00 H new ATOM 0 HB2 MET A 17 5.233 -0.597 2.101 1.00 0.00 H new ATOM 0 HB3 MET A 17 5.448 -1.892 3.263 1.00 0.00 H new ATOM 0 HG2 MET A 17 5.340 0.972 4.191 1.00 0.00 H new ATOM 0 HG3 MET A 17 3.862 0.125 3.780 1.00 0.00 H new ATOM 0 HE1 MET A 17 6.335 -0.205 7.611 1.00 0.00 H new ATOM 0 HE2 MET A 17 7.181 -0.846 6.183 1.00 0.00 H new ATOM 0 HE3 MET A 17 6.616 0.841 6.199 1.00 0.00 H new ATOM 242 N ILE A 18 8.567 -0.966 1.007 1.00 0.00 N ATOM 243 CA ILE A 18 9.250 -1.719 -0.044 1.00 0.00 C ATOM 244 C ILE A 18 10.171 -2.761 0.598 1.00 0.00 C ATOM 245 O ILE A 18 10.115 -3.933 0.233 1.00 0.00 O ATOM 246 CB ILE A 18 10.023 -0.758 -0.975 1.00 0.00 C ATOM 247 CG1 ILE A 18 9.087 0.137 -1.815 1.00 0.00 C ATOM 248 CG2 ILE A 18 10.988 -1.541 -1.880 1.00 0.00 C ATOM 249 CD1 ILE A 18 8.526 -0.487 -3.098 1.00 0.00 C ATOM 0 H ILE A 18 8.734 0.039 0.959 1.00 0.00 H new ATOM 0 HA ILE A 18 8.520 -2.244 -0.660 1.00 0.00 H new ATOM 0 HB ILE A 18 10.601 -0.092 -0.335 1.00 0.00 H new ATOM 0 HG12 ILE A 18 8.249 0.441 -1.187 1.00 0.00 H new ATOM 0 HG13 ILE A 18 9.630 1.043 -2.084 1.00 0.00 H new ATOM 0 HG21 ILE A 18 11.523 -0.847 -2.528 1.00 0.00 H new ATOM 0 HG22 ILE A 18 11.703 -2.086 -1.264 1.00 0.00 H new ATOM 0 HG23 ILE A 18 10.423 -2.246 -2.491 1.00 0.00 H new ATOM 0 HD11 ILE A 18 7.883 0.234 -3.603 1.00 0.00 H new ATOM 0 HD12 ILE A 18 9.348 -0.764 -3.758 1.00 0.00 H new ATOM 0 HD13 ILE A 18 7.947 -1.376 -2.847 1.00 0.00 H new ATOM 261 N ASP A 19 10.984 -2.344 1.575 1.00 0.00 N ATOM 262 CA ASP A 19 11.988 -3.117 2.316 1.00 0.00 C ATOM 263 C ASP A 19 11.378 -4.218 3.208 1.00 0.00 C ATOM 264 O ASP A 19 12.005 -4.672 4.165 1.00 0.00 O ATOM 265 CB ASP A 19 12.829 -2.140 3.165 1.00 0.00 C ATOM 266 CG ASP A 19 13.392 -0.968 2.355 1.00 0.00 C ATOM 267 OD1 ASP A 19 12.564 -0.102 1.986 1.00 0.00 O ATOM 268 OD2 ASP A 19 14.616 -0.961 2.105 1.00 0.00 O ATOM 0 H ASP A 19 10.954 -1.376 1.895 1.00 0.00 H new ATOM 0 HA ASP A 19 12.612 -3.637 1.589 1.00 0.00 H new ATOM 0 HB2 ASP A 19 12.213 -1.750 3.976 1.00 0.00 H new ATOM 0 HB3 ASP A 19 13.654 -2.685 3.625 1.00 0.00 H new ATOM 273 N GLY A 20 10.134 -4.621 2.937 1.00 0.00 N ATOM 274 CA GLY A 20 9.328 -5.492 3.784 1.00 0.00 C ATOM 275 C GLY A 20 9.560 -6.991 3.566 1.00 0.00 C ATOM 276 O GLY A 20 8.914 -7.792 4.241 1.00 0.00 O ATOM 0 H GLY A 20 9.645 -4.336 2.088 1.00 0.00 H new ATOM 0 HA2 GLY A 20 9.535 -5.254 4.827 1.00 0.00 H new ATOM 0 HA3 GLY A 20 8.275 -5.272 3.610 1.00 0.00 H new TER 280 GLY A 20