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+ -123:sc= 0.14 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.608 USER MOD Single : A 12 ASN : amide:sc= 0.314 X(o=0.31,f=0) USER MOD Single : A 17 MET CE :methyl -171:sc= -0.015 (180deg=-0.166) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -13.395 -0.377 -0.755 1.00 0.00 N ATOM 2 CA SER A 1 -13.205 -1.822 -0.532 1.00 0.00 C ATOM 3 C SER A 1 -12.055 -2.041 0.445 1.00 0.00 C ATOM 4 O SER A 1 -11.264 -1.126 0.671 1.00 0.00 O ATOM 5 CB SER A 1 -12.974 -2.540 -1.869 1.00 0.00 C ATOM 6 OG SER A 1 -11.855 -1.989 -2.534 1.00 0.00 O ATOM 0 H1 SER A 1 -14.372 -0.114 -0.513 1.00 0.00 H new ATOM 0 H2 SER A 1 -12.734 0.157 -0.155 1.00 0.00 H new ATOM 0 H3 SER A 1 -13.214 -0.153 -1.754 1.00 0.00 H new ATOM 0 HA SER A 1 -14.105 -2.250 -0.090 1.00 0.00 H new ATOM 0 HB2 SER A 1 -12.815 -3.604 -1.695 1.00 0.00 H new ATOM 0 HB3 SER A 1 -13.860 -2.448 -2.497 1.00 0.00 H new ATOM 0 HG SER A 1 -11.717 -2.456 -3.384 1.00 0.00 H new ATOM 12 N LEU A 2 -11.944 -3.252 1.005 1.00 0.00 N ATOM 13 CA LEU A 2 -10.783 -3.643 1.804 1.00 0.00 C ATOM 14 C LEU A 2 -9.506 -3.572 0.963 1.00 0.00 C ATOM 15 O LEU A 2 -8.446 -3.190 1.448 1.00 0.00 O ATOM 16 CB LEU A 2 -11.004 -5.068 2.330 1.00 0.00 C ATOM 17 CG LEU A 2 -10.155 -5.397 3.571 1.00 0.00 C ATOM 18 CD1 LEU A 2 -10.973 -6.170 4.614 1.00 0.00 C ATOM 19 CD2 LEU A 2 -8.954 -6.239 3.155 1.00 0.00 C ATOM 0 H LEU A 2 -12.652 -3.981 0.916 1.00 0.00 H new ATOM 0 HA LEU A 2 -10.668 -2.958 2.644 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -12.058 -5.198 2.575 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -10.770 -5.780 1.539 1.00 0.00 H new ATOM 0 HG LEU A 2 -9.824 -4.459 4.016 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -10.347 -6.388 5.479 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -11.826 -5.568 4.926 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.328 -7.104 4.179 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -8.352 -6.473 4.033 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -9.300 -7.165 2.696 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -8.350 -5.682 2.439 1.00 0.00 H new ATOM 31 N PHE A 3 -9.637 -3.886 -0.327 1.00 0.00 N ATOM 32 CA PHE A 3 -8.552 -3.741 -1.296 1.00 0.00 C ATOM 33 C PHE A 3 -8.150 -2.280 -1.442 1.00 0.00 C ATOM 34 O PHE A 3 -6.968 -1.955 -1.447 1.00 0.00 O ATOM 35 CB PHE A 3 -8.983 -4.285 -2.661 1.00 0.00 C ATOM 36 CG PHE A 3 -7.828 -4.861 -3.456 1.00 0.00 C ATOM 37 CD1 PHE A 3 -6.963 -4.003 -4.164 1.00 0.00 C ATOM 38 CD2 PHE A 3 -7.591 -6.249 -3.462 1.00 0.00 C ATOM 39 CE1 PHE A 3 -5.871 -4.530 -4.876 1.00 0.00 C ATOM 40 CE2 PHE A 3 -6.500 -6.775 -4.175 1.00 0.00 C ATOM 41 CZ PHE A 3 -5.639 -5.916 -4.881 1.00 0.00 C ATOM 0 H PHE A 3 -10.501 -4.249 -0.729 1.00 0.00 H new ATOM 0 HA PHE A 3 -7.697 -4.310 -0.931 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -9.739 -5.057 -2.517 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -9.450 -3.484 -3.235 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -7.139 -2.937 -4.160 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -8.249 -6.911 -2.918 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -5.211 -3.870 -5.419 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -6.323 -7.840 -4.181 1.00 0.00 H new ATOM 0 HZ PHE A 3 -4.800 -6.321 -5.427 1.00 0.00 H new ATOM 51 N GLY A 4 -9.157 -1.412 -1.533 1.00 0.00 N ATOM 52 CA GLY A 4 -9.001 0.030 -1.415 1.00 0.00 C ATOM 53 C GLY A 4 -8.209 0.409 -0.162 1.00 0.00 C ATOM 54 O GLY A 4 -7.262 1.178 -0.268 1.00 0.00 O ATOM 0 H GLY A 4 -10.122 -1.701 -1.694 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -8.492 0.415 -2.299 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -9.983 0.502 -1.382 1.00 0.00 H new ATOM 58 N ALA A 5 -8.556 -0.138 1.011 1.00 0.00 N ATOM 59 CA ALA A 5 -7.824 0.133 2.250 1.00 0.00 C ATOM 60 C ALA A 5 -6.361 -0.340 2.186 1.00 0.00 C ATOM 61 O ALA A 5 -5.490 0.349 2.708 1.00 0.00 O ATOM 62 CB ALA A 5 -8.560 -0.480 3.447 1.00 0.00 C ATOM 0 H ALA A 5 -9.345 -0.775 1.125 1.00 0.00 H new ATOM 0 HA ALA A 5 -7.789 1.215 2.380 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -8.005 -0.271 4.361 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -9.558 -0.047 3.521 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -8.642 -1.558 3.311 1.00 0.00 H new ATOM 68 N ILE A 6 -6.082 -1.480 1.537 1.00 0.00 N ATOM 69 CA ILE A 6 -4.774 -1.950 1.121 1.00 0.00 C ATOM 70 C ILE A 6 -4.136 -0.907 0.191 1.00 0.00 C ATOM 71 O ILE A 6 -3.349 -0.059 0.613 1.00 0.00 O ATOM 72 CB ILE A 6 -4.853 -3.426 0.660 1.00 0.00 C ATOM 73 CG1 ILE A 6 -5.255 -4.316 1.865 1.00 0.00 C ATOM 74 CG2 ILE A 6 -3.504 -3.905 0.119 1.00 0.00 C ATOM 75 CD1 ILE A 6 -5.602 -5.757 1.485 1.00 0.00 C ATOM 0 H ILE A 6 -6.821 -2.134 1.277 1.00 0.00 H new ATOM 0 HA ILE A 6 -4.059 -2.016 1.941 1.00 0.00 H new ATOM 0 HB ILE A 6 -5.595 -3.499 -0.135 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -4.436 -4.328 2.584 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -6.112 -3.866 2.366 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -3.587 -4.945 -0.198 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -3.214 -3.289 -0.732 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -2.749 -3.823 0.901 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -5.872 -6.315 2.382 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -6.442 -5.758 0.790 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -4.739 -6.226 1.012 1.00 0.00 H new ATOM 87 N ALA A 7 -4.347 -1.089 -1.106 1.00 0.00 N ATOM 88 CA ALA A 7 -3.730 -0.355 -2.202 1.00 0.00 C ATOM 89 C ALA A 7 -3.743 1.168 -1.993 1.00 0.00 C ATOM 90 O ALA A 7 -2.757 1.821 -2.320 1.00 0.00 O ATOM 91 CB ALA A 7 -4.438 -0.726 -3.508 1.00 0.00 C ATOM 0 H ALA A 7 -4.996 -1.800 -1.442 1.00 0.00 H new ATOM 0 HA ALA A 7 -2.679 -0.642 -2.244 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.983 -0.182 -4.336 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.342 -1.798 -3.682 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -5.493 -0.463 -3.437 1.00 0.00 H new ATOM 97 N GLY A 8 -4.811 1.726 -1.410 1.00 0.00 N ATOM 98 CA GLY A 8 -4.966 3.155 -1.161 1.00 0.00 C ATOM 99 C GLY A 8 -4.107 3.682 -0.010 1.00 0.00 C ATOM 100 O GLY A 8 -3.863 4.885 0.056 1.00 0.00 O ATOM 0 H GLY A 8 -5.610 1.177 -1.092 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.713 3.701 -2.070 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.014 3.364 -0.945 1.00 0.00 H new ATOM 104 N PHE A 9 -3.618 2.814 0.885 1.00 0.00 N ATOM 105 CA PHE A 9 -2.503 3.154 1.764 1.00 0.00 C ATOM 106 C PHE A 9 -1.204 3.085 0.961 1.00 0.00 C ATOM 107 O PHE A 9 -0.392 4.010 1.032 1.00 0.00 O ATOM 108 CB PHE A 9 -2.474 2.215 2.988 1.00 0.00 C ATOM 109 CG PHE A 9 -1.088 1.903 3.532 1.00 0.00 C ATOM 110 CD1 PHE A 9 -0.335 2.900 4.182 1.00 0.00 C ATOM 111 CD2 PHE A 9 -0.529 0.625 3.337 1.00 0.00 C ATOM 112 CE1 PHE A 9 0.965 2.616 4.641 1.00 0.00 C ATOM 113 CE2 PHE A 9 0.775 0.345 3.785 1.00 0.00 C ATOM 114 CZ PHE A 9 1.522 1.341 4.437 1.00 0.00 C ATOM 0 H PHE A 9 -3.981 1.870 1.016 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.623 4.168 2.146 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.067 2.664 3.785 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.961 1.278 2.718 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.756 3.884 4.328 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.104 -0.143 2.841 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.535 3.378 5.151 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.202 -0.635 3.628 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.523 1.127 4.781 1.00 0.00 H new ATOM 124 N ILE A 10 -0.997 1.999 0.206 1.00 0.00 N ATOM 125 CA ILE A 10 0.220 1.696 -0.500 1.00 0.00 C ATOM 126 C ILE A 10 0.531 2.831 -1.483 1.00 0.00 C ATOM 127 O ILE A 10 1.660 3.305 -1.494 1.00 0.00 O ATOM 128 CB ILE A 10 0.025 0.283 -1.081 1.00 0.00 C ATOM 129 CG1 ILE A 10 0.616 -0.723 -0.083 1.00 0.00 C ATOM 130 CG2 ILE A 10 0.633 0.036 -2.447 1.00 0.00 C ATOM 131 CD1 ILE A 10 0.212 -2.160 -0.380 1.00 0.00 C ATOM 0 H ILE A 10 -1.715 1.286 0.075 1.00 0.00 H new ATOM 0 HA ILE A 10 1.118 1.657 0.116 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.049 0.166 -1.229 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.703 -0.646 -0.098 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.292 -0.461 0.924 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.433 -0.991 -2.754 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.194 0.723 -3.170 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.710 0.197 -2.400 1.00 0.00 H new ATOM 0 HD11 ILE A 10 0.660 -2.824 0.359 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.873 -2.249 -0.337 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.560 -2.437 -1.375 1.00 0.00 H new ATOM 143 N GLU A 11 -0.443 3.359 -2.232 1.00 0.00 N ATOM 144 CA GLU A 11 -0.201 4.402 -3.233 1.00 0.00 C ATOM 145 C GLU A 11 0.387 5.714 -2.660 1.00 0.00 C ATOM 146 O GLU A 11 0.668 6.650 -3.408 1.00 0.00 O ATOM 147 CB GLU A 11 -1.459 4.636 -4.086 1.00 0.00 C ATOM 148 CG GLU A 11 -2.579 5.358 -3.332 1.00 0.00 C ATOM 149 CD GLU A 11 -3.824 5.528 -4.211 1.00 0.00 C ATOM 150 OE1 GLU A 11 -4.569 4.533 -4.361 1.00 0.00 O ATOM 151 OE2 GLU A 11 -4.016 6.651 -4.728 1.00 0.00 O ATOM 0 H GLU A 11 -1.420 3.075 -2.161 1.00 0.00 H new ATOM 0 HA GLU A 11 0.587 4.025 -3.885 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.189 5.219 -4.966 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.831 3.675 -4.442 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.838 4.795 -2.436 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.227 6.336 -3.003 1.00 0.00 H new ATOM 158 N ASN A 12 0.603 5.801 -1.342 1.00 0.00 N ATOM 159 CA ASN A 12 1.517 6.744 -0.706 1.00 0.00 C ATOM 160 C ASN A 12 2.565 5.995 0.129 1.00 0.00 C ATOM 161 O ASN A 12 3.762 6.189 -0.070 1.00 0.00 O ATOM 162 CB ASN A 12 0.727 7.718 0.178 1.00 0.00 C ATOM 163 CG ASN A 12 0.090 8.904 -0.553 1.00 0.00 C ATOM 164 OD1 ASN A 12 -0.241 9.900 0.078 1.00 0.00 O ATOM 165 ND2 ASN A 12 -0.102 8.853 -1.867 1.00 0.00 N ATOM 0 H ASN A 12 0.129 5.196 -0.672 1.00 0.00 H new ATOM 0 HA ASN A 12 2.036 7.309 -1.480 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -0.060 7.162 0.687 1.00 0.00 H new ATOM 0 HB3 ASN A 12 1.394 8.104 0.949 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -0.526 9.644 -2.352 1.00 0.00 H new ATOM 0 HD22 ASN A 12 0.174 8.023 -2.391 1.00 0.00 H new ATOM 172 N GLY A 13 2.130 5.169 1.088 1.00 0.00 N ATOM 173 CA GLY A 13 2.985 4.616 2.135 1.00 0.00 C ATOM 174 C GLY A 13 3.835 3.420 1.704 1.00 0.00 C ATOM 175 O GLY A 13 4.704 3.003 2.467 1.00 0.00 O ATOM 0 H GLY A 13 1.159 4.864 1.156 1.00 0.00 H new ATOM 0 HA2 GLY A 13 3.647 5.403 2.497 1.00 0.00 H new ATOM 0 HA3 GLY A 13 2.359 4.315 2.975 1.00 0.00 H new ATOM 179 N TRP A 14 3.616 2.878 0.501 1.00 0.00 N ATOM 180 CA TRP A 14 4.370 1.760 -0.060 1.00 0.00 C ATOM 181 C TRP A 14 5.853 2.062 -0.082 1.00 0.00 C ATOM 182 O TRP A 14 6.666 1.243 0.340 1.00 0.00 O ATOM 183 CB TRP A 14 3.882 1.524 -1.495 1.00 0.00 C ATOM 184 CG TRP A 14 4.457 0.424 -2.318 1.00 0.00 C ATOM 185 CD1 TRP A 14 4.974 -0.708 -1.821 1.00 0.00 C ATOM 186 CD2 TRP A 14 4.543 0.298 -3.768 1.00 0.00 C ATOM 187 NE1 TRP A 14 5.369 -1.543 -2.843 1.00 0.00 N ATOM 188 CE2 TRP A 14 5.167 -0.950 -4.072 1.00 0.00 C ATOM 189 CE3 TRP A 14 4.176 1.117 -4.855 1.00 0.00 C ATOM 190 CZ2 TRP A 14 5.475 -1.335 -5.385 1.00 0.00 C ATOM 191 CZ3 TRP A 14 4.454 0.729 -6.180 1.00 0.00 C ATOM 192 CH2 TRP A 14 5.113 -0.487 -6.446 1.00 0.00 C ATOM 0 H TRP A 14 2.886 3.218 -0.125 1.00 0.00 H new ATOM 0 HA TRP A 14 4.211 0.876 0.557 1.00 0.00 H new ATOM 0 HB2 TRP A 14 2.806 1.360 -1.446 1.00 0.00 H new ATOM 0 HB3 TRP A 14 4.038 2.452 -2.045 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.068 -0.934 -0.769 1.00 0.00 H new ATOM 0 HE1 TRP A 14 5.759 -2.476 -2.709 1.00 0.00 H new ATOM 0 HE3 TRP A 14 3.675 2.055 -4.669 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 5.982 -2.269 -5.578 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 4.160 1.369 -6.999 1.00 0.00 H new ATOM 0 HH2 TRP A 14 5.340 -0.768 -7.464 1.00 0.00 H new ATOM 203 N GLU A 15 6.191 3.243 -0.595 1.00 0.00 N ATOM 204 CA GLU A 15 7.535 3.505 -1.089 1.00 0.00 C ATOM 205 C GLU A 15 8.532 3.710 0.058 1.00 0.00 C ATOM 206 O GLU A 15 9.736 3.585 -0.148 1.00 0.00 O ATOM 207 CB GLU A 15 7.485 4.719 -2.032 1.00 0.00 C ATOM 208 CG GLU A 15 6.622 4.477 -3.287 1.00 0.00 C ATOM 209 CD GLU A 15 7.373 3.716 -4.385 1.00 0.00 C ATOM 210 OE1 GLU A 15 7.784 2.569 -4.110 1.00 0.00 O ATOM 211 OE2 GLU A 15 7.525 4.293 -5.485 1.00 0.00 O ATOM 0 H GLU A 15 5.550 4.032 -0.678 1.00 0.00 H new ATOM 0 HA GLU A 15 7.892 2.637 -1.643 1.00 0.00 H new ATOM 0 HB2 GLU A 15 7.091 5.578 -1.488 1.00 0.00 H new ATOM 0 HB3 GLU A 15 8.499 4.974 -2.340 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.730 3.916 -3.007 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.285 5.436 -3.681 1.00 0.00 H new ATOM 218 N GLY A 16 8.038 3.950 1.281 1.00 0.00 N ATOM 219 CA GLY A 16 8.845 3.973 2.496 1.00 0.00 C ATOM 220 C GLY A 16 9.001 2.590 3.136 1.00 0.00 C ATOM 221 O GLY A 16 9.674 2.476 4.157 1.00 0.00 O ATOM 0 H GLY A 16 7.049 4.136 1.450 1.00 0.00 H new ATOM 0 HA2 GLY A 16 9.832 4.373 2.263 1.00 0.00 H new ATOM 0 HA3 GLY A 16 8.388 4.651 3.216 1.00 0.00 H new ATOM 225 N MET A 17 8.373 1.553 2.565 1.00 0.00 N ATOM 226 CA MET A 17 8.291 0.199 3.107 1.00 0.00 C ATOM 227 C MET A 17 8.783 -0.854 2.101 1.00 0.00 C ATOM 228 O MET A 17 8.677 -2.048 2.380 1.00 0.00 O ATOM 229 CB MET A 17 6.836 -0.085 3.524 1.00 0.00 C ATOM 230 CG MET A 17 6.289 0.885 4.581 1.00 0.00 C ATOM 231 SD MET A 17 7.131 0.892 6.193 1.00 0.00 S ATOM 232 CE MET A 17 6.894 -0.825 6.724 1.00 0.00 C ATOM 0 H MET A 17 7.888 1.644 1.672 1.00 0.00 H new ATOM 0 HA MET A 17 8.946 0.133 3.976 1.00 0.00 H new ATOM 0 HB2 MET A 17 6.200 -0.039 2.640 1.00 0.00 H new ATOM 0 HB3 MET A 17 6.772 -1.102 3.911 1.00 0.00 H new ATOM 0 HG2 MET A 17 6.330 1.894 4.171 1.00 0.00 H new ATOM 0 HG3 MET A 17 5.238 0.651 4.747 1.00 0.00 H new ATOM 0 HE1 MET A 17 7.214 -0.933 7.760 1.00 0.00 H new ATOM 0 HE2 MET A 17 5.840 -1.090 6.640 1.00 0.00 H new ATOM 0 HE3 MET A 17 7.485 -1.487 6.091 1.00 0.00 H new ATOM 242 N ILE A 18 9.310 -0.430 0.943 1.00 0.00 N ATOM 243 CA ILE A 18 9.798 -1.308 -0.121 1.00 0.00 C ATOM 244 C ILE A 18 10.860 -2.265 0.431 1.00 0.00 C ATOM 245 O ILE A 18 10.798 -3.462 0.162 1.00 0.00 O ATOM 246 CB ILE A 18 10.332 -0.456 -1.299 1.00 0.00 C ATOM 247 CG1 ILE A 18 9.202 0.261 -2.058 1.00 0.00 C ATOM 248 CG2 ILE A 18 11.177 -1.294 -2.274 1.00 0.00 C ATOM 249 CD1 ILE A 18 8.449 -0.586 -3.087 1.00 0.00 C ATOM 0 H ILE A 18 9.409 0.560 0.719 1.00 0.00 H new ATOM 0 HA ILE A 18 8.979 -1.919 -0.501 1.00 0.00 H new ATOM 0 HB ILE A 18 10.974 0.305 -0.855 1.00 0.00 H new ATOM 0 HG12 ILE A 18 8.484 0.638 -1.330 1.00 0.00 H new ATOM 0 HG13 ILE A 18 9.625 1.127 -2.567 1.00 0.00 H new ATOM 0 HG21 ILE A 18 11.532 -0.659 -3.086 1.00 0.00 H new ATOM 0 HG22 ILE A 18 12.030 -1.718 -1.744 1.00 0.00 H new ATOM 0 HG23 ILE A 18 10.568 -2.100 -2.684 1.00 0.00 H new ATOM 0 HD11 ILE A 18 7.676 0.019 -3.561 1.00 0.00 H new ATOM 0 HD12 ILE A 18 9.146 -0.943 -3.845 1.00 0.00 H new ATOM 0 HD13 ILE A 18 7.988 -1.439 -2.589 1.00 0.00 H new ATOM 261 N ASP A 19 11.801 -1.746 1.226 1.00 0.00 N ATOM 262 CA ASP A 19 12.979 -2.404 1.808 1.00 0.00 C ATOM 263 C ASP A 19 12.639 -3.507 2.832 1.00 0.00 C ATOM 264 O ASP A 19 13.471 -3.871 3.663 1.00 0.00 O ATOM 265 CB ASP A 19 13.874 -1.326 2.456 1.00 0.00 C ATOM 266 CG ASP A 19 14.180 -0.151 1.523 1.00 0.00 C ATOM 267 OD1 ASP A 19 13.225 0.619 1.264 1.00 0.00 O ATOM 268 OD2 ASP A 19 15.344 -0.044 1.078 1.00 0.00 O ATOM 0 H ASP A 19 11.755 -0.766 1.505 1.00 0.00 H new ATOM 0 HA ASP A 19 13.501 -2.913 0.997 1.00 0.00 H new ATOM 0 HB2 ASP A 19 13.385 -0.950 3.354 1.00 0.00 H new ATOM 0 HB3 ASP A 19 14.811 -1.784 2.772 1.00 0.00 H new ATOM 273 N GLY A 20 11.408 -4.022 2.811 1.00 0.00 N ATOM 274 CA GLY A 20 10.875 -4.963 3.788 1.00 0.00 C ATOM 275 C GLY A 20 11.284 -6.421 3.554 1.00 0.00 C ATOM 276 O GLY A 20 10.938 -7.269 4.377 1.00 0.00 O ATOM 0 H GLY A 20 10.733 -3.784 2.084 1.00 0.00 H new ATOM 0 HA2 GLY A 20 11.205 -4.661 4.782 1.00 0.00 H new ATOM 0 HA3 GLY A 20 9.787 -4.898 3.780 1.00 0.00 H new TER 280 GLY A 20