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= 0.141 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.409 USER MOD Single : A 12 ASN : amide:sc= 1.18 K(o=1.2,f=-0.024) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -13.359 0.568 -2.182 1.00 0.00 N ATOM 2 CA SER A 1 -13.274 -0.897 -2.034 1.00 0.00 C ATOM 3 C SER A 1 -12.444 -1.231 -0.799 1.00 0.00 C ATOM 4 O SER A 1 -11.674 -0.387 -0.344 1.00 0.00 O ATOM 5 CB SER A 1 -12.668 -1.519 -3.301 1.00 0.00 C ATOM 6 OG SER A 1 -11.407 -0.940 -3.572 1.00 0.00 O ATOM 0 H1 SER A 1 -14.320 0.886 -1.945 1.00 0.00 H new ATOM 0 H2 SER A 1 -12.676 1.022 -1.542 1.00 0.00 H new ATOM 0 H3 SER A 1 -13.140 0.831 -3.164 1.00 0.00 H new ATOM 0 HA SER A 1 -14.272 -1.315 -1.903 1.00 0.00 H new ATOM 0 HB2 SER A 1 -12.562 -2.596 -3.172 1.00 0.00 H new ATOM 0 HB3 SER A 1 -13.337 -1.364 -4.147 1.00 0.00 H new ATOM 0 HG SER A 1 -11.028 -1.344 -4.380 1.00 0.00 H new ATOM 12 N LEU A 2 -12.565 -2.458 -0.275 1.00 0.00 N ATOM 13 CA LEU A 2 -11.667 -2.945 0.776 1.00 0.00 C ATOM 14 C LEU A 2 -10.228 -2.999 0.252 1.00 0.00 C ATOM 15 O LEU A 2 -9.287 -2.694 0.977 1.00 0.00 O ATOM 16 CB LEU A 2 -12.150 -4.324 1.265 1.00 0.00 C ATOM 17 CG LEU A 2 -11.904 -4.588 2.758 1.00 0.00 C ATOM 18 CD1 LEU A 2 -12.984 -5.507 3.347 1.00 0.00 C ATOM 19 CD2 LEU A 2 -10.552 -5.254 2.926 1.00 0.00 C ATOM 0 H LEU A 2 -13.276 -3.130 -0.563 1.00 0.00 H new ATOM 0 HA LEU A 2 -11.682 -2.261 1.624 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -13.217 -4.414 1.063 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -11.649 -5.098 0.684 1.00 0.00 H new ATOM 0 HG LEU A 2 -11.935 -3.634 3.284 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -12.782 -5.675 4.405 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -13.962 -5.038 3.234 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -12.976 -6.461 2.820 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -10.369 -5.445 3.983 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -10.541 -6.197 2.380 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -9.773 -4.599 2.536 1.00 0.00 H new ATOM 31 N PHE A 3 -10.064 -3.285 -1.044 1.00 0.00 N ATOM 32 CA PHE A 3 -8.780 -3.194 -1.739 1.00 0.00 C ATOM 33 C PHE A 3 -8.179 -1.800 -1.590 1.00 0.00 C ATOM 34 O PHE A 3 -7.008 -1.652 -1.258 1.00 0.00 O ATOM 35 CB PHE A 3 -8.972 -3.511 -3.226 1.00 0.00 C ATOM 36 CG PHE A 3 -7.758 -4.161 -3.859 1.00 0.00 C ATOM 37 CD1 PHE A 3 -7.589 -5.557 -3.795 1.00 0.00 C ATOM 38 CD2 PHE A 3 -6.780 -3.367 -4.489 1.00 0.00 C ATOM 39 CE1 PHE A 3 -6.450 -6.156 -4.363 1.00 0.00 C ATOM 40 CE2 PHE A 3 -5.642 -3.967 -5.057 1.00 0.00 C ATOM 41 CZ PHE A 3 -5.477 -5.361 -4.993 1.00 0.00 C ATOM 0 H PHE A 3 -10.830 -3.590 -1.645 1.00 0.00 H new ATOM 0 HA PHE A 3 -8.097 -3.917 -1.293 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -9.832 -4.171 -3.342 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -9.203 -2.590 -3.761 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -8.335 -6.169 -3.309 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -6.904 -2.295 -4.536 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -6.323 -7.227 -4.315 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -4.895 -3.356 -5.542 1.00 0.00 H new ATOM 0 HZ PHE A 3 -4.602 -5.822 -5.428 1.00 0.00 H new ATOM 51 N GLY A 4 -9.015 -0.781 -1.790 1.00 0.00 N ATOM 52 CA GLY A 4 -8.681 0.617 -1.547 1.00 0.00 C ATOM 53 C GLY A 4 -8.253 0.916 -0.103 1.00 0.00 C ATOM 54 O GLY A 4 -7.522 1.879 0.105 1.00 0.00 O ATOM 0 H GLY A 4 -9.966 -0.911 -2.134 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -7.876 0.910 -2.221 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -9.545 1.234 -1.794 1.00 0.00 H new ATOM 58 N ALA A 5 -8.661 0.111 0.888 1.00 0.00 N ATOM 59 CA ALA A 5 -8.179 0.231 2.263 1.00 0.00 C ATOM 60 C ALA A 5 -6.895 -0.578 2.505 1.00 0.00 C ATOM 61 O ALA A 5 -6.205 -0.329 3.489 1.00 0.00 O ATOM 62 CB ALA A 5 -9.283 -0.203 3.235 1.00 0.00 C ATOM 0 H ALA A 5 -9.336 -0.642 0.754 1.00 0.00 H new ATOM 0 HA ALA A 5 -7.928 1.277 2.438 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -8.922 -0.113 4.259 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -10.157 0.434 3.101 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -9.556 -1.239 3.036 1.00 0.00 H new ATOM 68 N ILE A 6 -6.572 -1.547 1.639 1.00 0.00 N ATOM 69 CA ILE A 6 -5.332 -2.288 1.587 1.00 0.00 C ATOM 70 C ILE A 6 -4.346 -1.477 0.736 1.00 0.00 C ATOM 71 O ILE A 6 -3.623 -0.611 1.228 1.00 0.00 O ATOM 72 CB ILE A 6 -5.641 -3.736 1.150 1.00 0.00 C ATOM 73 CG1 ILE A 6 -6.516 -4.420 2.229 1.00 0.00 C ATOM 74 CG2 ILE A 6 -4.351 -4.544 0.971 1.00 0.00 C ATOM 75 CD1 ILE A 6 -7.163 -5.707 1.731 1.00 0.00 C ATOM 0 H ILE A 6 -7.223 -1.844 0.912 1.00 0.00 H new ATOM 0 HA ILE A 6 -4.834 -2.412 2.549 1.00 0.00 H new ATOM 0 HB ILE A 6 -6.168 -3.702 0.196 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -5.902 -4.641 3.102 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -7.294 -3.728 2.552 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -4.598 -5.560 0.663 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -3.730 -4.074 0.208 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -3.806 -4.573 1.915 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -7.765 -6.144 2.528 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -7.800 -5.486 0.875 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -6.387 -6.413 1.433 1.00 0.00 H new ATOM 87 N ALA A 7 -4.312 -1.791 -0.555 1.00 0.00 N ATOM 88 CA ALA A 7 -3.429 -1.222 -1.556 1.00 0.00 C ATOM 89 C ALA A 7 -3.540 0.304 -1.564 1.00 0.00 C ATOM 90 O ALA A 7 -2.517 0.971 -1.491 1.00 0.00 O ATOM 91 CB ALA A 7 -3.753 -1.819 -2.928 1.00 0.00 C ATOM 0 H ALA A 7 -4.939 -2.492 -0.950 1.00 0.00 H new ATOM 0 HA ALA A 7 -2.396 -1.471 -1.311 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.088 -1.390 -3.678 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -3.615 -2.900 -2.896 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.787 -1.593 -3.188 1.00 0.00 H new ATOM 97 N GLY A 8 -4.755 0.867 -1.531 1.00 0.00 N ATOM 98 CA GLY A 8 -4.933 2.320 -1.576 1.00 0.00 C ATOM 99 C GLY A 8 -4.439 3.056 -0.321 1.00 0.00 C ATOM 100 O GLY A 8 -4.278 4.276 -0.363 1.00 0.00 O ATOM 0 H GLY A 8 -5.625 0.338 -1.473 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.405 2.712 -2.445 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.991 2.541 -1.720 1.00 0.00 H new ATOM 104 N PHE A 9 -4.164 2.341 0.780 1.00 0.00 N ATOM 105 CA PHE A 9 -3.397 2.842 1.922 1.00 0.00 C ATOM 106 C PHE A 9 -1.899 2.703 1.635 1.00 0.00 C ATOM 107 O PHE A 9 -1.145 3.653 1.848 1.00 0.00 O ATOM 108 CB PHE A 9 -3.810 2.077 3.196 1.00 0.00 C ATOM 109 CG PHE A 9 -2.684 1.721 4.153 1.00 0.00 C ATOM 110 CD1 PHE A 9 -2.039 2.725 4.900 1.00 0.00 C ATOM 111 CD2 PHE A 9 -2.247 0.385 4.258 1.00 0.00 C ATOM 112 CE1 PHE A 9 -0.972 2.395 5.753 1.00 0.00 C ATOM 113 CE2 PHE A 9 -1.180 0.055 5.112 1.00 0.00 C ATOM 114 CZ PHE A 9 -0.543 1.060 5.861 1.00 0.00 C ATOM 0 H PHE A 9 -4.477 1.378 0.900 1.00 0.00 H new ATOM 0 HA PHE A 9 -3.609 3.899 2.083 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -4.542 2.678 3.735 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -4.311 1.156 2.897 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -2.365 3.751 4.817 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.733 -0.387 3.681 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -0.481 3.167 6.326 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -0.850 -0.970 5.193 1.00 0.00 H new ATOM 0 HZ PHE A 9 0.275 0.807 6.519 1.00 0.00 H new ATOM 124 N ILE A 10 -1.471 1.543 1.135 1.00 0.00 N ATOM 125 CA ILE A 10 -0.105 1.223 0.771 1.00 0.00 C ATOM 126 C ILE A 10 0.463 2.256 -0.224 1.00 0.00 C ATOM 127 O ILE A 10 1.523 2.822 0.058 1.00 0.00 O ATOM 128 CB ILE A 10 -0.111 -0.261 0.334 1.00 0.00 C ATOM 129 CG1 ILE A 10 0.432 -1.122 1.480 1.00 0.00 C ATOM 130 CG2 ILE A 10 0.645 -0.569 -0.941 1.00 0.00 C ATOM 131 CD1 ILE A 10 0.058 -2.596 1.340 1.00 0.00 C ATOM 0 H ILE A 10 -2.109 0.765 0.967 1.00 0.00 H new ATOM 0 HA ILE A 10 0.601 1.307 1.597 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.151 -0.496 0.106 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.517 -1.029 1.516 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.048 -0.743 2.427 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.577 -1.636 -1.156 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.211 -0.004 -1.766 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.691 -0.289 -0.820 1.00 0.00 H new ATOM 0 HD11 ILE A 10 0.469 -3.157 2.179 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.027 -2.697 1.333 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.465 -2.988 0.408 1.00 0.00 H new ATOM 143 N GLU A 11 -0.250 2.526 -1.331 1.00 0.00 N ATOM 144 CA GLU A 11 0.088 3.317 -2.525 1.00 0.00 C ATOM 145 C GLU A 11 0.242 4.826 -2.235 1.00 0.00 C ATOM 146 O GLU A 11 -0.308 5.682 -2.923 1.00 0.00 O ATOM 147 CB GLU A 11 -0.986 3.059 -3.608 1.00 0.00 C ATOM 148 CG GLU A 11 -0.940 1.642 -4.201 1.00 0.00 C ATOM 149 CD GLU A 11 -2.125 1.380 -5.138 1.00 0.00 C ATOM 150 OE1 GLU A 11 -3.212 1.033 -4.619 1.00 0.00 O ATOM 151 OE2 GLU A 11 -1.931 1.513 -6.366 1.00 0.00 O ATOM 0 H GLU A 11 -1.193 2.147 -1.419 1.00 0.00 H new ATOM 0 HA GLU A 11 1.066 2.993 -2.880 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.972 3.231 -3.177 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.859 3.784 -4.412 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -0.007 1.507 -4.748 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -0.946 0.909 -3.394 1.00 0.00 H new ATOM 158 N ASN A 12 0.996 5.149 -1.188 1.00 0.00 N ATOM 159 CA ASN A 12 1.180 6.471 -0.612 1.00 0.00 C ATOM 160 C ASN A 12 2.609 6.603 -0.101 1.00 0.00 C ATOM 161 O ASN A 12 3.318 7.533 -0.473 1.00 0.00 O ATOM 162 CB ASN A 12 0.224 6.642 0.573 1.00 0.00 C ATOM 163 CG ASN A 12 -1.226 6.805 0.128 1.00 0.00 C ATOM 164 OD1 ASN A 12 -1.624 7.851 -0.370 1.00 0.00 O ATOM 165 ND2 ASN A 12 -2.018 5.764 0.325 1.00 0.00 N ATOM 0 H ASN A 12 1.531 4.440 -0.686 1.00 0.00 H new ATOM 0 HA ASN A 12 0.980 7.228 -1.371 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.305 5.776 1.230 1.00 0.00 H new ATOM 0 HB3 ASN A 12 0.523 7.513 1.156 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -3.001 5.814 0.059 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -1.645 4.911 0.743 1.00 0.00 H new ATOM 172 N GLY A 13 3.010 5.680 0.785 1.00 0.00 N ATOM 173 CA GLY A 13 4.263 5.765 1.521 1.00 0.00 C ATOM 174 C GLY A 13 4.913 4.414 1.803 1.00 0.00 C ATOM 175 O GLY A 13 6.041 4.406 2.295 1.00 0.00 O ATOM 0 H GLY A 13 2.463 4.849 1.007 1.00 0.00 H new ATOM 0 HA2 GLY A 13 4.962 6.382 0.956 1.00 0.00 H new ATOM 0 HA3 GLY A 13 4.082 6.274 2.468 1.00 0.00 H new ATOM 179 N TRP A 14 4.269 3.282 1.461 1.00 0.00 N ATOM 180 CA TRP A 14 4.901 1.968 1.590 1.00 0.00 C ATOM 181 C TRP A 14 6.201 1.912 0.791 1.00 0.00 C ATOM 182 O TRP A 14 7.148 1.228 1.173 1.00 0.00 O ATOM 183 CB TRP A 14 3.932 0.872 1.120 1.00 0.00 C ATOM 184 CG TRP A 14 4.116 0.322 -0.273 1.00 0.00 C ATOM 185 CD1 TRP A 14 4.576 -0.920 -0.503 1.00 0.00 C ATOM 186 CD2 TRP A 14 3.975 0.921 -1.607 1.00 0.00 C ATOM 187 NE1 TRP A 14 4.666 -1.170 -1.852 1.00 0.00 N ATOM 188 CE2 TRP A 14 4.365 -0.048 -2.582 1.00 0.00 C ATOM 189 CE3 TRP A 14 3.644 2.197 -2.105 1.00 0.00 C ATOM 190 CZ2 TRP A 14 4.434 0.229 -3.953 1.00 0.00 C ATOM 191 CZ3 TRP A 14 3.671 2.486 -3.483 1.00 0.00 C ATOM 192 CH2 TRP A 14 4.069 1.506 -4.408 1.00 0.00 C ATOM 0 H TRP A 14 3.317 3.257 1.096 1.00 0.00 H new ATOM 0 HA TRP A 14 5.142 1.799 2.639 1.00 0.00 H new ATOM 0 HB2 TRP A 14 4.002 0.040 1.821 1.00 0.00 H new ATOM 0 HB3 TRP A 14 2.919 1.267 1.193 1.00 0.00 H new ATOM 0 HD1 TRP A 14 4.840 -1.627 0.269 1.00 0.00 H new ATOM 0 HE1 TRP A 14 4.923 -2.070 -2.257 1.00 0.00 H new ATOM 0 HE3 TRP A 14 3.362 2.975 -1.411 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 4.763 -0.528 -4.650 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 3.384 3.467 -3.831 1.00 0.00 H new ATOM 0 HH2 TRP A 14 4.094 1.734 -5.463 1.00 0.00 H new ATOM 203 N GLU A 15 6.228 2.661 -0.315 1.00 0.00 N ATOM 204 CA GLU A 15 7.324 2.656 -1.271 1.00 0.00 C ATOM 205 C GLU A 15 8.652 3.053 -0.615 1.00 0.00 C ATOM 206 O GLU A 15 9.701 2.519 -0.971 1.00 0.00 O ATOM 207 CB GLU A 15 6.992 3.535 -2.487 1.00 0.00 C ATOM 208 CG GLU A 15 7.374 2.788 -3.774 1.00 0.00 C ATOM 209 CD GLU A 15 6.991 3.553 -5.048 1.00 0.00 C ATOM 210 OE1 GLU A 15 7.198 4.787 -5.074 1.00 0.00 O ATOM 211 OE2 GLU A 15 6.502 2.889 -5.990 1.00 0.00 O ATOM 0 H GLU A 15 5.472 3.297 -0.570 1.00 0.00 H new ATOM 0 HA GLU A 15 7.451 1.635 -1.631 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.929 3.777 -2.496 1.00 0.00 H new ATOM 0 HB3 GLU A 15 7.534 4.479 -2.426 1.00 0.00 H new ATOM 0 HG2 GLU A 15 8.449 2.605 -3.776 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.885 1.814 -3.781 1.00 0.00 H new ATOM 218 N GLY A 16 8.595 3.905 0.418 1.00 0.00 N ATOM 219 CA GLY A 16 9.748 4.336 1.199 1.00 0.00 C ATOM 220 C GLY A 16 10.274 3.273 2.167 1.00 0.00 C ATOM 221 O GLY A 16 11.100 3.606 3.013 1.00 0.00 O ATOM 0 H GLY A 16 7.720 4.321 0.737 1.00 0.00 H new ATOM 0 HA2 GLY A 16 10.550 4.622 0.518 1.00 0.00 H new ATOM 0 HA3 GLY A 16 9.478 5.227 1.765 1.00 0.00 H new ATOM 225 N MET A 17 9.776 2.031 2.086 1.00 0.00 N ATOM 226 CA MET A 17 10.171 0.898 2.920 1.00 0.00 C ATOM 227 C MET A 17 10.492 -0.351 2.081 1.00 0.00 C ATOM 228 O MET A 17 10.685 -1.432 2.637 1.00 0.00 O ATOM 229 CB MET A 17 9.053 0.606 3.940 1.00 0.00 C ATOM 230 CG MET A 17 8.653 1.835 4.764 1.00 0.00 C ATOM 231 SD MET A 17 7.451 1.492 6.076 1.00 0.00 S ATOM 232 CE MET A 17 7.224 3.176 6.703 1.00 0.00 C ATOM 0 H MET A 17 9.056 1.783 1.407 1.00 0.00 H new ATOM 0 HA MET A 17 11.087 1.161 3.449 1.00 0.00 H new ATOM 0 HB2 MET A 17 8.177 0.230 3.412 1.00 0.00 H new ATOM 0 HB3 MET A 17 9.382 -0.184 4.614 1.00 0.00 H new ATOM 0 HG2 MET A 17 9.549 2.266 5.211 1.00 0.00 H new ATOM 0 HG3 MET A 17 8.238 2.588 4.094 1.00 0.00 H new ATOM 0 HE1 MET A 17 6.509 3.165 7.525 1.00 0.00 H new ATOM 0 HE2 MET A 17 8.179 3.564 7.058 1.00 0.00 H new ATOM 0 HE3 MET A 17 6.848 3.814 5.904 1.00 0.00 H new ATOM 242 N ILE A 18 10.498 -0.239 0.745 1.00 0.00 N ATOM 243 CA ILE A 18 10.693 -1.364 -0.172 1.00 0.00 C ATOM 244 C ILE A 18 12.154 -1.828 -0.186 1.00 0.00 C ATOM 245 O ILE A 18 12.411 -3.014 -0.374 1.00 0.00 O ATOM 246 CB ILE A 18 10.202 -0.931 -1.571 1.00 0.00 C ATOM 247 CG1 ILE A 18 8.689 -0.652 -1.529 1.00 0.00 C ATOM 248 CG2 ILE A 18 10.509 -1.923 -2.701 1.00 0.00 C ATOM 249 CD1 ILE A 18 7.786 -1.878 -1.364 1.00 0.00 C ATOM 0 H ILE A 18 10.365 0.652 0.266 1.00 0.00 H new ATOM 0 HA ILE A 18 10.114 -2.225 0.161 1.00 0.00 H new ATOM 0 HB ILE A 18 10.765 -0.029 -1.809 1.00 0.00 H new ATOM 0 HG12 ILE A 18 8.489 0.036 -0.707 1.00 0.00 H new ATOM 0 HG13 ILE A 18 8.408 -0.139 -2.449 1.00 0.00 H new ATOM 0 HG21 ILE A 18 10.126 -1.531 -3.643 1.00 0.00 H new ATOM 0 HG22 ILE A 18 11.587 -2.064 -2.778 1.00 0.00 H new ATOM 0 HG23 ILE A 18 10.033 -2.879 -2.485 1.00 0.00 H new ATOM 0 HD11 ILE A 18 6.743 -1.562 -1.347 1.00 0.00 H new ATOM 0 HD12 ILE A 18 7.945 -2.562 -2.198 1.00 0.00 H new ATOM 0 HD13 ILE A 18 8.027 -2.384 -0.429 1.00 0.00 H new ATOM 261 N ASP A 19 13.084 -0.892 0.022 1.00 0.00 N ATOM 262 CA ASP A 19 14.502 -1.022 0.374 1.00 0.00 C ATOM 263 C ASP A 19 15.351 -1.989 -0.473 1.00 0.00 C ATOM 264 O ASP A 19 16.477 -2.320 -0.103 1.00 0.00 O ATOM 265 CB ASP A 19 14.632 -1.253 1.896 1.00 0.00 C ATOM 266 CG ASP A 19 14.064 -0.118 2.769 1.00 0.00 C ATOM 267 OD1 ASP A 19 13.398 0.789 2.216 1.00 0.00 O ATOM 268 OD2 ASP A 19 14.311 -0.174 3.993 1.00 0.00 O ATOM 0 H ASP A 19 12.831 0.092 -0.062 1.00 0.00 H new ATOM 0 HA ASP A 19 14.960 -0.070 0.104 1.00 0.00 H new ATOM 0 HB2 ASP A 19 14.122 -2.181 2.154 1.00 0.00 H new ATOM 0 HB3 ASP A 19 15.685 -1.389 2.141 1.00 0.00 H new ATOM 273 N GLY A 20 14.837 -2.410 -1.629 1.00 0.00 N ATOM 274 CA GLY A 20 15.437 -3.402 -2.518 1.00 0.00 C ATOM 275 C GLY A 20 15.935 -2.828 -3.846 1.00 0.00 C ATOM 276 O GLY A 20 16.363 -3.597 -4.707 1.00 0.00 O ATOM 0 H GLY A 20 13.951 -2.052 -1.986 1.00 0.00 H new ATOM 0 HA2 GLY A 20 16.272 -3.878 -2.004 1.00 0.00 H new ATOM 0 HA3 GLY A 20 14.703 -4.182 -2.723 1.00 0.00 H new TER 280 GLY A 20