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+ -105:sc= 0.147 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.629 USER MOD Single : A 12 ASN : amide:sc= 0.423 X(o=0.42,f=-0.00082) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -13.270 -0.308 0.033 1.00 0.00 N ATOM 2 CA SER A 1 -13.072 -1.768 0.108 1.00 0.00 C ATOM 3 C SER A 1 -11.838 -2.071 0.951 1.00 0.00 C ATOM 4 O SER A 1 -11.014 -1.182 1.165 1.00 0.00 O ATOM 5 CB SER A 1 -12.964 -2.363 -1.303 1.00 0.00 C ATOM 6 OG SER A 1 -11.900 -1.764 -2.014 1.00 0.00 O ATOM 0 H1 SER A 1 -14.062 -0.033 0.649 1.00 0.00 H new ATOM 0 H2 SER A 1 -12.404 0.176 0.345 1.00 0.00 H new ATOM 0 H3 SER A 1 -13.484 -0.037 -0.948 1.00 0.00 H new ATOM 0 HA SER A 1 -13.932 -2.233 0.589 1.00 0.00 H new ATOM 0 HB2 SER A 1 -12.805 -3.439 -1.239 1.00 0.00 H new ATOM 0 HB3 SER A 1 -13.900 -2.210 -1.841 1.00 0.00 H new ATOM 0 HG SER A 1 -11.844 -2.156 -2.911 1.00 0.00 H new ATOM 12 N LEU A 2 -11.691 -3.320 1.410 1.00 0.00 N ATOM 13 CA LEU A 2 -10.462 -3.771 2.065 1.00 0.00 C ATOM 14 C LEU A 2 -9.283 -3.679 1.086 1.00 0.00 C ATOM 15 O LEU A 2 -8.170 -3.344 1.477 1.00 0.00 O ATOM 16 CB LEU A 2 -10.665 -5.205 2.591 1.00 0.00 C ATOM 17 CG LEU A 2 -10.014 -5.483 3.953 1.00 0.00 C ATOM 18 CD1 LEU A 2 -10.748 -6.609 4.696 1.00 0.00 C ATOM 19 CD2 LEU A 2 -8.572 -5.889 3.729 1.00 0.00 C ATOM 0 H LEU A 2 -12.413 -4.037 1.338 1.00 0.00 H new ATOM 0 HA LEU A 2 -10.230 -3.129 2.914 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -11.734 -5.402 2.667 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -10.262 -5.907 1.860 1.00 0.00 H new ATOM 0 HG LEU A 2 -10.069 -4.580 4.560 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -10.266 -6.785 5.658 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -11.787 -6.321 4.858 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -10.713 -7.521 4.100 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -8.097 -6.090 4.689 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -8.539 -6.788 3.113 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -8.041 -5.082 3.223 1.00 0.00 H new ATOM 31 N PHE A 3 -9.545 -3.888 -0.210 1.00 0.00 N ATOM 32 CA PHE A 3 -8.540 -3.683 -1.254 1.00 0.00 C ATOM 33 C PHE A 3 -8.108 -2.228 -1.305 1.00 0.00 C ATOM 34 O PHE A 3 -6.920 -1.931 -1.353 1.00 0.00 O ATOM 35 CB PHE A 3 -9.095 -4.087 -2.623 1.00 0.00 C ATOM 36 CG PHE A 3 -8.011 -4.550 -3.577 1.00 0.00 C ATOM 37 CD1 PHE A 3 -7.301 -3.609 -4.349 1.00 0.00 C ATOM 38 CD2 PHE A 3 -7.674 -5.915 -3.657 1.00 0.00 C ATOM 39 CE1 PHE A 3 -6.265 -4.031 -5.200 1.00 0.00 C ATOM 40 CE2 PHE A 3 -6.638 -6.336 -4.509 1.00 0.00 C ATOM 41 CZ PHE A 3 -5.933 -5.395 -5.281 1.00 0.00 C ATOM 0 H PHE A 3 -10.451 -4.201 -0.560 1.00 0.00 H new ATOM 0 HA PHE A 3 -7.679 -4.307 -1.013 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -9.826 -4.885 -2.494 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -9.623 -3.240 -3.062 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -7.554 -2.561 -4.287 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -8.212 -6.639 -3.063 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -5.724 -3.308 -5.792 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -6.383 -7.384 -4.571 1.00 0.00 H new ATOM 0 HZ PHE A 3 -5.138 -5.720 -5.935 1.00 0.00 H new ATOM 51 N GLY A 4 -9.097 -1.336 -1.264 1.00 0.00 N ATOM 52 CA GLY A 4 -8.903 0.091 -1.055 1.00 0.00 C ATOM 53 C GLY A 4 -8.018 0.365 0.163 1.00 0.00 C ATOM 54 O GLY A 4 -7.059 1.120 0.047 1.00 0.00 O ATOM 0 H GLY A 4 -10.077 -1.596 -1.378 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -8.448 0.531 -1.943 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -9.870 0.575 -0.919 1.00 0.00 H new ATOM 58 N ALA A 5 -8.301 -0.258 1.313 1.00 0.00 N ATOM 59 CA ALA A 5 -7.486 -0.102 2.518 1.00 0.00 C ATOM 60 C ALA A 5 -6.043 -0.602 2.327 1.00 0.00 C ATOM 61 O ALA A 5 -5.131 -0.034 2.921 1.00 0.00 O ATOM 62 CB ALA A 5 -8.163 -0.802 3.703 1.00 0.00 C ATOM 0 H ALA A 5 -9.099 -0.882 1.432 1.00 0.00 H new ATOM 0 HA ALA A 5 -7.413 0.965 2.728 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -7.550 -0.681 4.596 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -9.144 -0.360 3.874 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -8.277 -1.863 3.482 1.00 0.00 H new ATOM 68 N ILE A 6 -5.827 -1.636 1.504 1.00 0.00 N ATOM 69 CA ILE A 6 -4.546 -2.111 1.023 1.00 0.00 C ATOM 70 C ILE A 6 -3.962 -1.060 0.065 1.00 0.00 C ATOM 71 O ILE A 6 -3.186 -0.186 0.454 1.00 0.00 O ATOM 72 CB ILE A 6 -4.683 -3.575 0.540 1.00 0.00 C ATOM 73 CG1 ILE A 6 -5.020 -4.482 1.751 1.00 0.00 C ATOM 74 CG2 ILE A 6 -3.386 -4.078 -0.099 1.00 0.00 C ATOM 75 CD1 ILE A 6 -5.614 -5.831 1.347 1.00 0.00 C ATOM 0 H ILE A 6 -6.600 -2.192 1.139 1.00 0.00 H new ATOM 0 HA ILE A 6 -3.784 -2.195 1.798 1.00 0.00 H new ATOM 0 HB ILE A 6 -5.476 -3.611 -0.207 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -4.114 -4.651 2.333 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -5.724 -3.962 2.401 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -3.518 -5.109 -0.427 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -3.137 -3.454 -0.957 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -2.578 -4.030 0.631 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -5.827 -6.417 2.241 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -6.537 -5.670 0.790 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -4.902 -6.369 0.721 1.00 0.00 H new ATOM 87 N ALA A 7 -4.241 -1.235 -1.220 1.00 0.00 N ATOM 88 CA ALA A 7 -3.693 -0.492 -2.347 1.00 0.00 C ATOM 89 C ALA A 7 -3.744 1.029 -2.148 1.00 0.00 C ATOM 90 O ALA A 7 -2.784 1.706 -2.505 1.00 0.00 O ATOM 91 CB ALA A 7 -4.441 -0.894 -3.621 1.00 0.00 C ATOM 0 H ALA A 7 -4.902 -1.950 -1.523 1.00 0.00 H new ATOM 0 HA ALA A 7 -2.637 -0.749 -2.431 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.037 -0.342 -4.470 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.319 -1.964 -3.792 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -5.500 -0.663 -3.509 1.00 0.00 H new ATOM 97 N GLY A 8 -4.817 1.562 -1.550 1.00 0.00 N ATOM 98 CA GLY A 8 -5.003 2.993 -1.328 1.00 0.00 C ATOM 99 C GLY A 8 -4.138 3.561 -0.201 1.00 0.00 C ATOM 100 O GLY A 8 -3.943 4.772 -0.143 1.00 0.00 O ATOM 0 H GLY A 8 -5.592 0.997 -1.202 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.777 3.527 -2.251 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.052 3.182 -1.099 1.00 0.00 H new ATOM 104 N PHE A 9 -3.591 2.715 0.681 1.00 0.00 N ATOM 105 CA PHE A 9 -2.463 3.095 1.526 1.00 0.00 C ATOM 106 C PHE A 9 -1.184 3.032 0.691 1.00 0.00 C ATOM 107 O PHE A 9 -0.411 3.991 0.694 1.00 0.00 O ATOM 108 CB PHE A 9 -2.392 2.181 2.767 1.00 0.00 C ATOM 109 CG PHE A 9 -0.990 1.927 3.295 1.00 0.00 C ATOM 110 CD1 PHE A 9 -0.288 2.943 3.970 1.00 0.00 C ATOM 111 CD2 PHE A 9 -0.363 0.689 3.053 1.00 0.00 C ATOM 112 CE1 PHE A 9 1.032 2.722 4.401 1.00 0.00 C ATOM 113 CE2 PHE A 9 0.963 0.476 3.467 1.00 0.00 C ATOM 114 CZ PHE A 9 1.664 1.496 4.132 1.00 0.00 C ATOM 0 H PHE A 9 -3.917 1.759 0.825 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.588 4.114 1.892 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.989 2.626 3.563 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.851 1.223 2.522 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.764 3.894 4.157 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.903 -0.098 2.548 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.561 3.495 4.939 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.443 -0.472 3.274 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.688 1.338 4.436 1.00 0.00 H new ATOM 124 N ILE A 10 -0.953 1.918 -0.017 1.00 0.00 N ATOM 125 CA ILE A 10 0.256 1.632 -0.749 1.00 0.00 C ATOM 126 C ILE A 10 0.530 2.743 -1.769 1.00 0.00 C ATOM 127 O ILE A 10 1.659 3.212 -1.832 1.00 0.00 O ATOM 128 CB ILE A 10 0.096 0.196 -1.284 1.00 0.00 C ATOM 129 CG1 ILE A 10 0.752 -0.779 -0.292 1.00 0.00 C ATOM 130 CG2 ILE A 10 0.658 -0.045 -2.670 1.00 0.00 C ATOM 131 CD1 ILE A 10 0.184 -2.189 -0.395 1.00 0.00 C ATOM 0 H ILE A 10 -1.642 1.169 -0.089 1.00 0.00 H new ATOM 0 HA ILE A 10 1.165 1.643 -0.148 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.977 0.031 -1.376 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.826 -0.810 -0.475 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.612 -0.408 0.723 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.495 -1.085 -2.953 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.157 0.608 -3.384 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.727 0.168 -2.671 1.00 0.00 H new ATOM 0 HD11 ILE A 10 0.682 -2.836 0.327 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.885 -2.167 -0.185 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.348 -2.575 -1.401 1.00 0.00 H new ATOM 143 N GLU A 11 -0.473 3.258 -2.489 1.00 0.00 N ATOM 144 CA GLU A 11 -0.273 4.300 -3.501 1.00 0.00 C ATOM 145 C GLU A 11 0.332 5.616 -2.955 1.00 0.00 C ATOM 146 O GLU A 11 0.592 6.542 -3.722 1.00 0.00 O ATOM 147 CB GLU A 11 -1.564 4.532 -4.304 1.00 0.00 C ATOM 148 CG GLU A 11 -2.656 5.252 -3.506 1.00 0.00 C ATOM 149 CD GLU A 11 -3.923 5.452 -4.343 1.00 0.00 C ATOM 150 OE1 GLU A 11 -4.659 4.456 -4.528 1.00 0.00 O ATOM 151 OE2 GLU A 11 -4.143 6.598 -4.795 1.00 0.00 O ATOM 0 H GLU A 11 -1.444 2.964 -2.386 1.00 0.00 H new ATOM 0 HA GLU A 11 0.490 3.921 -4.181 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.330 5.116 -5.194 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.948 3.571 -4.646 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.896 4.675 -2.613 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.284 6.220 -3.170 1.00 0.00 H new ATOM 158 N ASN A 12 0.587 5.716 -1.644 1.00 0.00 N ATOM 159 CA ASN A 12 1.518 6.666 -1.042 1.00 0.00 C ATOM 160 C ASN A 12 2.538 5.936 -0.161 1.00 0.00 C ATOM 161 O ASN A 12 3.742 6.077 -0.357 1.00 0.00 O ATOM 162 CB ASN A 12 0.745 7.688 -0.198 1.00 0.00 C ATOM 163 CG ASN A 12 0.237 8.916 -0.957 1.00 0.00 C ATOM 164 OD1 ASN A 12 0.041 9.965 -0.355 1.00 0.00 O ATOM 165 ND2 ASN A 12 0.009 8.842 -2.263 1.00 0.00 N ATOM 0 H ASN A 12 0.134 5.116 -0.955 1.00 0.00 H new ATOM 0 HA ASN A 12 2.051 7.182 -1.840 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -0.108 7.186 0.259 1.00 0.00 H new ATOM 0 HB3 ASN A 12 1.389 8.025 0.614 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -0.330 9.660 -2.769 1.00 0.00 H new ATOM 0 HD22 ASN A 12 0.173 7.967 -2.761 1.00 0.00 H new ATOM 172 N GLY A 13 2.064 5.193 0.844 1.00 0.00 N ATOM 173 CA GLY A 13 2.884 4.690 1.939 1.00 0.00 C ATOM 174 C GLY A 13 3.733 3.471 1.583 1.00 0.00 C ATOM 175 O GLY A 13 4.567 3.070 2.394 1.00 0.00 O ATOM 0 H GLY A 13 1.083 4.922 0.916 1.00 0.00 H new ATOM 0 HA2 GLY A 13 3.542 5.489 2.281 1.00 0.00 H new ATOM 0 HA3 GLY A 13 2.234 4.433 2.775 1.00 0.00 H new ATOM 179 N TRP A 14 3.553 2.899 0.386 1.00 0.00 N ATOM 180 CA TRP A 14 4.326 1.769 -0.117 1.00 0.00 C ATOM 181 C TRP A 14 5.808 2.059 -0.062 1.00 0.00 C ATOM 182 O TRP A 14 6.576 1.258 0.467 1.00 0.00 O ATOM 183 CB TRP A 14 3.916 1.512 -1.569 1.00 0.00 C ATOM 184 CG TRP A 14 4.585 0.442 -2.358 1.00 0.00 C ATOM 185 CD1 TRP A 14 5.035 -0.713 -1.846 1.00 0.00 C ATOM 186 CD2 TRP A 14 4.838 0.369 -3.792 1.00 0.00 C ATOM 187 NE1 TRP A 14 5.552 -1.507 -2.846 1.00 0.00 N ATOM 188 CE2 TRP A 14 5.478 -0.875 -4.071 1.00 0.00 C ATOM 189 CE3 TRP A 14 4.601 1.233 -4.880 1.00 0.00 C ATOM 190 CZ2 TRP A 14 5.907 -1.225 -5.361 1.00 0.00 C ATOM 191 CZ3 TRP A 14 5.010 0.886 -6.183 1.00 0.00 C ATOM 192 CH2 TRP A 14 5.667 -0.336 -6.423 1.00 0.00 C ATOM 0 H TRP A 14 2.845 3.222 -0.273 1.00 0.00 H new ATOM 0 HA TRP A 14 4.126 0.896 0.504 1.00 0.00 H new ATOM 0 HB2 TRP A 14 2.848 1.294 -1.569 1.00 0.00 H new ATOM 0 HB3 TRP A 14 4.051 2.447 -2.113 1.00 0.00 H new ATOM 0 HD1 TRP A 14 4.997 -0.982 -0.801 1.00 0.00 H new ATOM 0 HE1 TRP A 14 5.939 -2.440 -2.700 1.00 0.00 H new ATOM 0 HE3 TRP A 14 4.099 2.174 -4.713 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 6.414 -2.163 -5.535 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 4.818 1.562 -7.003 1.00 0.00 H new ATOM 0 HH2 TRP A 14 5.986 -0.590 -7.423 1.00 0.00 H new ATOM 203 N GLU A 15 6.202 3.192 -0.644 1.00 0.00 N ATOM 204 CA GLU A 15 7.600 3.396 -0.995 1.00 0.00 C ATOM 205 C GLU A 15 8.471 3.584 0.253 1.00 0.00 C ATOM 206 O GLU A 15 9.660 3.274 0.225 1.00 0.00 O ATOM 207 CB GLU A 15 7.746 4.566 -1.980 1.00 0.00 C ATOM 208 CG GLU A 15 7.064 4.261 -3.323 1.00 0.00 C ATOM 209 CD GLU A 15 7.340 5.359 -4.355 1.00 0.00 C ATOM 210 OE1 GLU A 15 8.431 5.313 -4.965 1.00 0.00 O ATOM 211 OE2 GLU A 15 6.455 6.229 -4.521 1.00 0.00 O ATOM 0 H GLU A 15 5.582 3.968 -0.877 1.00 0.00 H new ATOM 0 HA GLU A 15 7.959 2.497 -1.495 1.00 0.00 H new ATOM 0 HB2 GLU A 15 7.310 5.465 -1.545 1.00 0.00 H new ATOM 0 HB3 GLU A 15 8.803 4.773 -2.146 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.420 3.304 -3.704 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.989 4.164 -3.172 1.00 0.00 H new ATOM 218 N GLY A 16 7.865 3.999 1.372 1.00 0.00 N ATOM 219 CA GLY A 16 8.525 4.097 2.667 1.00 0.00 C ATOM 220 C GLY A 16 8.606 2.762 3.412 1.00 0.00 C ATOM 221 O GLY A 16 9.128 2.745 4.524 1.00 0.00 O ATOM 0 H GLY A 16 6.885 4.280 1.397 1.00 0.00 H new ATOM 0 HA2 GLY A 16 9.533 4.486 2.524 1.00 0.00 H new ATOM 0 HA3 GLY A 16 7.990 4.818 3.285 1.00 0.00 H new ATOM 225 N MET A 17 8.076 1.670 2.841 1.00 0.00 N ATOM 226 CA MET A 17 8.010 0.338 3.446 1.00 0.00 C ATOM 227 C MET A 17 8.357 -0.761 2.421 1.00 0.00 C ATOM 228 O MET A 17 7.927 -1.905 2.570 1.00 0.00 O ATOM 229 CB MET A 17 6.621 0.112 4.077 1.00 0.00 C ATOM 230 CG MET A 17 6.240 1.207 5.079 1.00 0.00 C ATOM 231 SD MET A 17 4.832 0.809 6.147 1.00 0.00 S ATOM 232 CE MET A 17 4.624 2.422 6.943 1.00 0.00 C ATOM 0 H MET A 17 7.666 1.695 1.907 1.00 0.00 H new ATOM 0 HA MET A 17 8.757 0.278 4.238 1.00 0.00 H new ATOM 0 HB2 MET A 17 5.870 0.071 3.288 1.00 0.00 H new ATOM 0 HB3 MET A 17 6.608 -0.855 4.580 1.00 0.00 H new ATOM 0 HG2 MET A 17 7.105 1.421 5.707 1.00 0.00 H new ATOM 0 HG3 MET A 17 6.013 2.120 4.528 1.00 0.00 H new ATOM 0 HE1 MET A 17 3.792 2.376 7.646 1.00 0.00 H new ATOM 0 HE2 MET A 17 5.537 2.684 7.477 1.00 0.00 H new ATOM 0 HE3 MET A 17 4.417 3.178 6.185 1.00 0.00 H new ATOM 242 N ILE A 18 9.095 -0.419 1.353 1.00 0.00 N ATOM 243 CA ILE A 18 9.519 -1.352 0.302 1.00 0.00 C ATOM 244 C ILE A 18 10.350 -2.503 0.892 1.00 0.00 C ATOM 245 O ILE A 18 10.190 -3.640 0.454 1.00 0.00 O ATOM 246 CB ILE A 18 10.277 -0.566 -0.801 1.00 0.00 C ATOM 247 CG1 ILE A 18 9.295 0.220 -1.688 1.00 0.00 C ATOM 248 CG2 ILE A 18 11.211 -1.433 -1.666 1.00 0.00 C ATOM 249 CD1 ILE A 18 8.699 -0.529 -2.884 1.00 0.00 C ATOM 0 H ILE A 18 9.420 0.535 1.195 1.00 0.00 H new ATOM 0 HA ILE A 18 8.646 -1.816 -0.157 1.00 0.00 H new ATOM 0 HB ILE A 18 10.925 0.130 -0.269 1.00 0.00 H new ATOM 0 HG12 ILE A 18 8.474 0.569 -1.061 1.00 0.00 H new ATOM 0 HG13 ILE A 18 9.808 1.106 -2.062 1.00 0.00 H new ATOM 0 HG21 ILE A 18 11.702 -0.807 -2.411 1.00 0.00 H new ATOM 0 HG22 ILE A 18 11.964 -1.900 -1.032 1.00 0.00 H new ATOM 0 HG23 ILE A 18 10.629 -2.206 -2.168 1.00 0.00 H new ATOM 0 HD11 ILE A 18 8.025 0.132 -3.428 1.00 0.00 H new ATOM 0 HD12 ILE A 18 9.501 -0.854 -3.546 1.00 0.00 H new ATOM 0 HD13 ILE A 18 8.146 -1.399 -2.530 1.00 0.00 H new ATOM 261 N ASP A 19 11.224 -2.195 1.859 1.00 0.00 N ATOM 262 CA ASP A 19 11.983 -3.053 2.783 1.00 0.00 C ATOM 263 C ASP A 19 12.703 -4.279 2.190 1.00 0.00 C ATOM 264 O ASP A 19 13.175 -5.147 2.922 1.00 0.00 O ATOM 265 CB ASP A 19 11.103 -3.377 4.010 1.00 0.00 C ATOM 266 CG ASP A 19 10.734 -2.146 4.855 1.00 0.00 C ATOM 267 OD1 ASP A 19 10.867 -1.006 4.345 1.00 0.00 O ATOM 268 OD2 ASP A 19 10.320 -2.360 6.015 1.00 0.00 O ATOM 0 H ASP A 19 11.444 -1.215 2.035 1.00 0.00 H new ATOM 0 HA ASP A 19 12.847 -2.462 3.088 1.00 0.00 H new ATOM 0 HB2 ASP A 19 10.187 -3.860 3.670 1.00 0.00 H new ATOM 0 HB3 ASP A 19 11.627 -4.095 4.641 1.00 0.00 H new ATOM 273 N GLY A 20 12.842 -4.330 0.866 1.00 0.00 N ATOM 274 CA GLY A 20 13.433 -5.434 0.116 1.00 0.00 C ATOM 275 C GLY A 20 14.908 -5.228 -0.239 1.00 0.00 C ATOM 276 O GLY A 20 15.500 -6.100 -0.873 1.00 0.00 O ATOM 0 H GLY A 20 12.532 -3.569 0.262 1.00 0.00 H new ATOM 0 HA2 GLY A 20 13.335 -6.349 0.700 1.00 0.00 H new ATOM 0 HA3 GLY A 20 12.866 -5.580 -0.803 1.00 0.00 H new TER 280 GLY A 20