USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 238 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 ASN : amide:sc= 0.338 K(o=0.34,f=-5!) USER MOD Single : A 1 ASN N :NH3+ -179:sc= 0.328 (180deg=0.327) USER MOD Single : A 5 CYS SG : rot 180:sc= 0 USER MOD Single : A 9 CYS SG : rot -42:sc= -0.887 USER MOD Single : A 11 THR OG1 : rot -51:sc= 0.0258 USER MOD Single : A 15 GLN : amide:sc= 0.265 X(o=0.26,f=-0.14) USER MOD Single : A 18 ASN :FLIP amide:sc=-0.00198 F(o=-0.88,f=-0.002) USER MOD Single : A 19 CYS SG : rot 72:sc= 1.13 USER MOD Single : A 26 CYS SG : rot -17:sc= 2.16 USER MOD Single : A 27 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -28.553 -10.016 3.325 1.00 0.00 N ATOM 2 CA ASN A 1 -28.802 -10.556 1.967 1.00 0.00 C ATOM 3 C ASN A 1 -27.488 -10.881 1.260 1.00 0.00 C ATOM 4 O ASN A 1 -27.478 -11.538 0.217 1.00 0.00 O ATOM 5 CB ASN A 1 -29.611 -9.556 1.128 1.00 0.00 C ATOM 6 CG ASN A 1 -31.000 -9.303 1.690 1.00 0.00 C ATOM 7 OD1 ASN A 1 -31.230 -9.426 2.894 1.00 0.00 O ATOM 8 ND2 ASN A 1 -31.937 -8.941 0.825 1.00 0.00 N ATOM 0 H1 ASN A 1 -29.461 -9.819 3.792 1.00 0.00 H new ATOM 0 H2 ASN A 1 -28.021 -10.713 3.884 1.00 0.00 H new ATOM 0 H3 ASN A 1 -28.002 -9.137 3.253 1.00 0.00 H new ATOM 0 HA ASN A 1 -29.377 -11.476 2.074 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -29.069 -8.612 1.074 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -29.699 -9.932 0.109 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -32.886 -8.754 1.149 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -31.709 -8.849 -0.165 1.00 0.00 H new ATOM 17 N GLY A 2 -26.378 -10.424 1.828 1.00 0.00 N ATOM 18 CA GLY A 2 -25.081 -10.686 1.231 1.00 0.00 C ATOM 19 C GLY A 2 -24.259 -9.424 1.075 1.00 0.00 C ATOM 20 O GLY A 2 -23.545 -9.257 0.085 1.00 0.00 O ATOM 0 H GLY A 2 -26.352 -9.878 2.689 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -24.536 -11.399 1.849 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -25.219 -11.151 0.255 1.00 0.00 H new ATOM 24 N ALA A 3 -24.361 -8.536 2.055 1.00 0.00 N ATOM 25 CA ALA A 3 -23.628 -7.278 2.036 1.00 0.00 C ATOM 26 C ALA A 3 -22.150 -7.502 2.317 1.00 0.00 C ATOM 27 O ALA A 3 -21.292 -6.761 1.837 1.00 0.00 O ATOM 28 CB ALA A 3 -24.215 -6.314 3.051 1.00 0.00 C ATOM 0 H ALA A 3 -24.949 -8.666 2.878 1.00 0.00 H new ATOM 0 HA ALA A 3 -23.722 -6.846 1.040 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -23.658 -5.377 3.027 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -25.260 -6.121 2.808 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -24.149 -6.750 4.048 1.00 0.00 H new ATOM 34 N ILE A 4 -21.855 -8.530 3.096 1.00 0.00 N ATOM 35 CA ILE A 4 -20.481 -8.860 3.427 1.00 0.00 C ATOM 36 C ILE A 4 -19.875 -9.728 2.332 1.00 0.00 C ATOM 37 O ILE A 4 -19.960 -10.956 2.372 1.00 0.00 O ATOM 38 CB ILE A 4 -20.381 -9.591 4.788 1.00 0.00 C ATOM 39 CG1 ILE A 4 -20.979 -8.726 5.908 1.00 0.00 C ATOM 40 CG2 ILE A 4 -18.930 -9.949 5.103 1.00 0.00 C ATOM 41 CD1 ILE A 4 -20.253 -7.413 6.130 1.00 0.00 C ATOM 0 H ILE A 4 -22.551 -9.150 3.511 1.00 0.00 H new ATOM 0 HA ILE A 4 -19.926 -7.925 3.505 1.00 0.00 H new ATOM 0 HB ILE A 4 -20.954 -10.516 4.723 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -22.023 -8.517 5.673 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -20.970 -9.296 6.837 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -18.882 -10.462 6.064 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -18.539 -10.602 4.323 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -18.332 -9.039 5.148 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -20.737 -6.862 6.936 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -19.215 -7.612 6.398 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -20.285 -6.821 5.216 1.00 0.00 H new ATOM 53 N CYS A 5 -19.288 -9.078 1.341 1.00 0.00 N ATOM 54 CA CYS A 5 -18.614 -9.780 0.262 1.00 0.00 C ATOM 55 C CYS A 5 -17.310 -10.375 0.769 1.00 0.00 C ATOM 56 O CYS A 5 -16.922 -11.480 0.389 1.00 0.00 O ATOM 57 CB CYS A 5 -18.342 -8.825 -0.898 1.00 0.00 C ATOM 58 SG CYS A 5 -19.785 -7.856 -1.396 1.00 0.00 S ATOM 0 H CYS A 5 -19.265 -8.061 1.262 1.00 0.00 H new ATOM 0 HA CYS A 5 -19.256 -10.586 -0.093 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -17.538 -8.145 -0.616 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -17.988 -9.399 -1.754 1.00 0.00 H new ATOM 0 HG CYS A 5 -19.463 -7.073 -2.383 1.00 0.00 H new ATOM 64 N TRP A 6 -16.648 -9.634 1.641 1.00 0.00 N ATOM 65 CA TRP A 6 -15.405 -10.082 2.236 1.00 0.00 C ATOM 66 C TRP A 6 -15.368 -9.696 3.712 1.00 0.00 C ATOM 67 O TRP A 6 -15.137 -10.539 4.579 1.00 0.00 O ATOM 68 CB TRP A 6 -14.215 -9.471 1.493 1.00 0.00 C ATOM 69 CG TRP A 6 -12.918 -10.145 1.798 1.00 0.00 C ATOM 70 CD1 TRP A 6 -12.437 -11.278 1.216 1.00 0.00 C ATOM 71 CD2 TRP A 6 -11.936 -9.733 2.754 1.00 0.00 C ATOM 72 NE1 TRP A 6 -11.216 -11.602 1.752 1.00 0.00 N ATOM 73 CE2 TRP A 6 -10.885 -10.665 2.698 1.00 0.00 C ATOM 74 CE3 TRP A 6 -11.843 -8.667 3.650 1.00 0.00 C ATOM 75 CZ2 TRP A 6 -9.758 -10.562 3.504 1.00 0.00 C ATOM 76 CZ3 TRP A 6 -10.723 -8.564 4.450 1.00 0.00 C ATOM 77 CH2 TRP A 6 -9.693 -9.507 4.372 1.00 0.00 C ATOM 0 H TRP A 6 -16.955 -8.713 1.953 1.00 0.00 H new ATOM 0 HA TRP A 6 -15.342 -11.167 2.156 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -14.400 -9.523 0.420 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -14.137 -8.415 1.752 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -12.943 -11.840 0.445 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -10.648 -12.407 1.490 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -12.634 -7.935 3.716 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -8.962 -11.289 3.447 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -10.641 -7.743 5.147 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -8.828 -9.400 5.010 1.00 0.00 H new ATOM 88 N GLY A 7 -15.617 -8.423 3.994 1.00 0.00 N ATOM 89 CA GLY A 7 -15.616 -7.953 5.362 1.00 0.00 C ATOM 90 C GLY A 7 -15.615 -6.444 5.442 1.00 0.00 C ATOM 91 O GLY A 7 -16.191 -5.777 4.579 1.00 0.00 O ATOM 0 H GLY A 7 -15.820 -7.708 3.296 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -16.492 -8.343 5.880 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -14.740 -8.344 5.879 1.00 0.00 H new ATOM 95 N PRO A 8 -14.971 -5.871 6.469 1.00 0.00 N ATOM 96 CA PRO A 8 -14.893 -4.418 6.644 1.00 0.00 C ATOM 97 C PRO A 8 -14.085 -3.752 5.539 1.00 0.00 C ATOM 98 O PRO A 8 -14.392 -2.638 5.112 1.00 0.00 O ATOM 99 CB PRO A 8 -14.186 -4.244 7.995 1.00 0.00 C ATOM 100 CG PRO A 8 -14.258 -5.577 8.657 1.00 0.00 C ATOM 101 CD PRO A 8 -14.277 -6.588 7.549 1.00 0.00 C ATOM 0 HA PRO A 8 -15.879 -3.955 6.607 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -13.151 -3.929 7.859 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -14.675 -3.479 8.598 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -13.402 -5.733 9.313 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -15.152 -5.658 9.275 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -13.270 -6.886 7.256 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -14.807 -7.496 7.838 1.00 0.00 H new ATOM 109 N CYS A 9 -13.068 -4.455 5.067 1.00 0.00 N ATOM 110 CA CYS A 9 -12.181 -3.932 4.045 1.00 0.00 C ATOM 111 C CYS A 9 -12.411 -4.659 2.727 1.00 0.00 C ATOM 112 O CYS A 9 -12.233 -5.873 2.643 1.00 0.00 O ATOM 113 CB CYS A 9 -10.725 -4.089 4.488 1.00 0.00 C ATOM 114 SG CYS A 9 -9.510 -3.438 3.317 1.00 0.00 S ATOM 0 H CYS A 9 -12.837 -5.398 5.380 1.00 0.00 H new ATOM 0 HA CYS A 9 -12.394 -2.873 3.900 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -10.594 -3.586 5.446 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -10.521 -5.147 4.653 1.00 0.00 H new ATOM 0 HG CYS A 9 -9.854 -3.767 2.107 1.00 0.00 H new ATOM 120 N PRO A 10 -12.840 -3.927 1.690 1.00 0.00 N ATOM 121 CA PRO A 10 -13.030 -4.490 0.350 1.00 0.00 C ATOM 122 C PRO A 10 -11.747 -5.114 -0.191 1.00 0.00 C ATOM 123 O PRO A 10 -10.644 -4.597 0.011 1.00 0.00 O ATOM 124 CB PRO A 10 -13.430 -3.276 -0.494 1.00 0.00 C ATOM 125 CG PRO A 10 -13.985 -2.303 0.484 1.00 0.00 C ATOM 126 CD PRO A 10 -13.189 -2.498 1.742 1.00 0.00 C ATOM 0 HA PRO A 10 -13.770 -5.291 0.341 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -12.572 -2.861 -1.022 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -14.169 -3.545 -1.249 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -13.893 -1.281 0.116 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -15.045 -2.484 0.659 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -12.301 -1.865 1.761 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -13.772 -2.256 2.631 1.00 0.00 H new ATOM 134 N THR A 11 -11.916 -6.227 -0.894 1.00 0.00 N ATOM 135 CA THR A 11 -10.811 -7.002 -1.431 1.00 0.00 C ATOM 136 C THR A 11 -9.968 -6.169 -2.394 1.00 0.00 C ATOM 137 O THR A 11 -8.741 -6.261 -2.404 1.00 0.00 O ATOM 138 CB THR A 11 -11.354 -8.242 -2.161 1.00 0.00 C ATOM 139 OG1 THR A 11 -12.327 -8.896 -1.334 1.00 0.00 O ATOM 140 CG2 THR A 11 -10.240 -9.216 -2.500 1.00 0.00 C ATOM 0 H THR A 11 -12.833 -6.618 -1.108 1.00 0.00 H new ATOM 0 HA THR A 11 -10.176 -7.310 -0.600 1.00 0.00 H new ATOM 0 HB THR A 11 -11.814 -7.914 -3.093 1.00 0.00 H new ATOM 0 HG1 THR A 11 -11.953 -9.039 -0.439 1.00 0.00 H new ATOM 0 HG21 THR A 11 -10.657 -10.081 -3.015 1.00 0.00 H new ATOM 0 HG22 THR A 11 -9.512 -8.725 -3.146 1.00 0.00 H new ATOM 0 HG23 THR A 11 -9.750 -9.542 -1.583 1.00 0.00 H new ATOM 148 N ALA A 12 -10.636 -5.345 -3.189 1.00 0.00 N ATOM 149 CA ALA A 12 -9.951 -4.476 -4.133 1.00 0.00 C ATOM 150 C ALA A 12 -9.288 -3.307 -3.413 1.00 0.00 C ATOM 151 O ALA A 12 -8.272 -2.786 -3.862 1.00 0.00 O ATOM 152 CB ALA A 12 -10.923 -3.965 -5.186 1.00 0.00 C ATOM 0 H ALA A 12 -11.652 -5.261 -3.198 1.00 0.00 H new ATOM 0 HA ALA A 12 -9.173 -5.058 -4.627 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -10.395 -3.316 -5.885 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -11.350 -4.809 -5.727 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -11.722 -3.403 -4.702 1.00 0.00 H new ATOM 158 N PHE A 13 -9.854 -2.926 -2.275 1.00 0.00 N ATOM 159 CA PHE A 13 -9.371 -1.773 -1.524 1.00 0.00 C ATOM 160 C PHE A 13 -7.972 -2.026 -0.974 1.00 0.00 C ATOM 161 O PHE A 13 -7.104 -1.153 -1.038 1.00 0.00 O ATOM 162 CB PHE A 13 -10.343 -1.440 -0.389 1.00 0.00 C ATOM 163 CG PHE A 13 -9.995 -0.197 0.374 1.00 0.00 C ATOM 164 CD1 PHE A 13 -9.587 -0.272 1.695 1.00 0.00 C ATOM 165 CD2 PHE A 13 -10.081 1.045 -0.227 1.00 0.00 C ATOM 166 CE1 PHE A 13 -9.271 0.871 2.401 1.00 0.00 C ATOM 167 CE2 PHE A 13 -9.765 2.192 0.474 1.00 0.00 C ATOM 168 CZ PHE A 13 -9.360 2.105 1.790 1.00 0.00 C ATOM 0 H PHE A 13 -10.651 -3.400 -1.850 1.00 0.00 H new ATOM 0 HA PHE A 13 -9.315 -0.921 -2.201 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -11.345 -1.329 -0.804 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -10.376 -2.281 0.304 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -9.515 -1.235 2.178 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -10.399 1.119 -1.256 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.954 0.800 3.431 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -9.835 3.156 -0.007 1.00 0.00 H new ATOM 0 HZ PHE A 13 -9.113 3.001 2.341 1.00 0.00 H new ATOM 178 N ARG A 14 -7.747 -3.225 -0.451 1.00 0.00 N ATOM 179 CA ARG A 14 -6.441 -3.573 0.095 1.00 0.00 C ATOM 180 C ARG A 14 -5.436 -3.821 -1.026 1.00 0.00 C ATOM 181 O ARG A 14 -4.226 -3.768 -0.811 1.00 0.00 O ATOM 182 CB ARG A 14 -6.533 -4.803 1.008 1.00 0.00 C ATOM 183 CG ARG A 14 -6.909 -6.089 0.286 1.00 0.00 C ATOM 184 CD ARG A 14 -6.877 -7.290 1.222 1.00 0.00 C ATOM 185 NE ARG A 14 -7.166 -8.541 0.522 1.00 0.00 N ATOM 186 CZ ARG A 14 -7.100 -9.747 1.089 1.00 0.00 C ATOM 187 NH1 ARG A 14 -6.744 -9.870 2.363 1.00 0.00 N ATOM 188 NH2 ARG A 14 -7.387 -10.827 0.376 1.00 0.00 N ATOM 0 H ARG A 14 -8.445 -3.967 -0.393 1.00 0.00 H new ATOM 0 HA ARG A 14 -6.095 -2.730 0.693 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.573 -4.946 1.505 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -7.269 -4.609 1.788 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -7.906 -5.988 -0.142 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -6.221 -6.255 -0.543 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -5.896 -7.357 1.692 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -7.604 -7.146 2.021 1.00 0.00 H new ATOM 0 HE ARG A 14 -7.435 -8.488 -0.461 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -6.520 -9.040 2.912 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -6.695 -10.794 2.792 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -7.657 -10.735 -0.603 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -7.337 -11.750 0.807 1.00 0.00 H new ATOM 202 N GLN A 15 -5.945 -4.079 -2.227 1.00 0.00 N ATOM 203 CA GLN A 15 -5.093 -4.322 -3.380 1.00 0.00 C ATOM 204 C GLN A 15 -4.668 -3.003 -4.014 1.00 0.00 C ATOM 205 O GLN A 15 -3.528 -2.855 -4.458 1.00 0.00 O ATOM 206 CB GLN A 15 -5.811 -5.202 -4.408 1.00 0.00 C ATOM 207 CG GLN A 15 -4.941 -5.585 -5.595 1.00 0.00 C ATOM 208 CD GLN A 15 -3.679 -6.321 -5.186 1.00 0.00 C ATOM 209 OE1 GLN A 15 -3.664 -7.547 -5.088 1.00 0.00 O ATOM 210 NE2 GLN A 15 -2.612 -5.577 -4.945 1.00 0.00 N ATOM 0 H GLN A 15 -6.945 -4.125 -2.424 1.00 0.00 H new ATOM 0 HA GLN A 15 -4.201 -4.849 -3.042 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -6.160 -6.110 -3.916 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -6.694 -4.676 -4.770 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -5.518 -6.212 -6.275 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -4.669 -4.685 -6.146 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -2.666 -4.563 -5.038 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -1.735 -6.018 -4.667 1.00 0.00 H new ATOM 219 N ILE A 16 -5.590 -2.045 -4.055 1.00 0.00 N ATOM 220 CA ILE A 16 -5.281 -0.714 -4.558 1.00 0.00 C ATOM 221 C ILE A 16 -4.374 0.007 -3.567 1.00 0.00 C ATOM 222 O ILE A 16 -3.515 0.806 -3.957 1.00 0.00 O ATOM 223 CB ILE A 16 -6.563 0.116 -4.812 1.00 0.00 C ATOM 224 CG1 ILE A 16 -7.424 -0.542 -5.900 1.00 0.00 C ATOM 225 CG2 ILE A 16 -6.214 1.547 -5.208 1.00 0.00 C ATOM 226 CD1 ILE A 16 -6.710 -0.720 -7.225 1.00 0.00 C ATOM 0 H ILE A 16 -6.554 -2.167 -3.746 1.00 0.00 H new ATOM 0 HA ILE A 16 -4.769 -0.823 -5.514 1.00 0.00 H new ATOM 0 HB ILE A 16 -7.135 0.146 -3.885 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -7.758 -1.517 -5.545 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -8.317 0.063 -6.058 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -7.131 2.110 -5.381 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -5.645 2.018 -4.407 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -5.617 1.537 -6.120 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -7.384 -1.191 -7.941 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -6.400 0.253 -7.605 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -5.832 -1.351 -7.084 1.00 0.00 H new ATOM 238 N GLY A 17 -4.565 -0.295 -2.285 1.00 0.00 N ATOM 239 CA GLY A 17 -3.665 0.188 -1.259 1.00 0.00 C ATOM 240 C GLY A 17 -2.303 -0.456 -1.387 1.00 0.00 C ATOM 241 O GLY A 17 -2.007 -1.451 -0.725 1.00 0.00 O ATOM 0 H GLY A 17 -5.334 -0.870 -1.940 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.568 1.271 -1.336 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -4.081 -0.026 -0.275 1.00 0.00 H new ATOM 245 N ASN A 18 -1.488 0.121 -2.255 1.00 0.00 N ATOM 246 CA ASN A 18 -0.194 -0.436 -2.622 1.00 0.00 C ATOM 247 C ASN A 18 0.476 0.495 -3.623 1.00 0.00 C ATOM 248 O ASN A 18 1.702 0.551 -3.725 1.00 0.00 O ATOM 249 CB ASN A 18 -0.369 -1.831 -3.239 1.00 0.00 C ATOM 250 CG ASN A 18 0.946 -2.519 -3.568 1.00 0.00 C ATOM 251 OD1 ASN A 18 1.978 -2.268 -2.774 1.00 0.00 O flip ATOM 252 ND2 ASN A 18 1.029 -3.288 -4.525 1.00 0.00 N flip ATOM 0 H ASN A 18 -1.707 0.997 -2.729 1.00 0.00 H new ATOM 0 HA ASN A 18 0.427 -0.530 -1.731 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -0.934 -2.457 -2.548 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -0.962 -1.745 -4.149 1.00 0.00 H new ATOM 0 HD21 ASN A 18 0.214 -3.458 -5.115 1.00 0.00 H new ATOM 0 HD22 ASN A 18 1.912 -3.756 -4.728 1.00 0.00 H new ATOM 259 N CYS A 19 -0.353 1.232 -4.355 1.00 0.00 N ATOM 260 CA CYS A 19 0.121 2.193 -5.337 1.00 0.00 C ATOM 261 C CYS A 19 0.921 3.304 -4.661 1.00 0.00 C ATOM 262 O CYS A 19 0.356 4.168 -3.986 1.00 0.00 O ATOM 263 CB CYS A 19 -1.070 2.793 -6.086 1.00 0.00 C ATOM 264 SG CYS A 19 -2.265 1.566 -6.669 1.00 0.00 S ATOM 0 H CYS A 19 -1.369 1.178 -4.283 1.00 0.00 H new ATOM 0 HA CYS A 19 0.773 1.678 -6.043 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.580 3.499 -5.431 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.701 3.360 -6.940 1.00 0.00 H new ATOM 0 HG CYS A 19 -2.929 1.092 -5.657 1.00 0.00 H new ATOM 270 N GLY A 20 2.233 3.273 -4.835 1.00 0.00 N ATOM 271 CA GLY A 20 3.083 4.268 -4.223 1.00 0.00 C ATOM 272 C GLY A 20 3.796 3.744 -2.995 1.00 0.00 C ATOM 273 O GLY A 20 4.448 4.502 -2.281 1.00 0.00 O ATOM 0 H GLY A 20 2.724 2.573 -5.391 1.00 0.00 H new ATOM 0 HA2 GLY A 20 3.820 4.608 -4.950 1.00 0.00 H new ATOM 0 HA3 GLY A 20 2.482 5.135 -3.948 1.00 0.00 H new ATOM 277 N ARG A 21 3.673 2.447 -2.741 1.00 0.00 N ATOM 278 CA ARG A 21 4.335 1.831 -1.598 1.00 0.00 C ATOM 279 C ARG A 21 5.762 1.431 -1.955 1.00 0.00 C ATOM 280 O ARG A 21 6.678 1.566 -1.144 1.00 0.00 O ATOM 281 CB ARG A 21 3.548 0.608 -1.117 1.00 0.00 C ATOM 282 CG ARG A 21 4.232 -0.157 0.006 1.00 0.00 C ATOM 283 CD ARG A 21 3.404 -1.352 0.450 1.00 0.00 C ATOM 284 NE ARG A 21 2.107 -0.945 0.981 1.00 0.00 N ATOM 285 CZ ARG A 21 1.004 -1.691 0.926 1.00 0.00 C ATOM 286 NH1 ARG A 21 1.033 -2.900 0.374 1.00 0.00 N ATOM 287 NH2 ARG A 21 -0.127 -1.230 1.435 1.00 0.00 N ATOM 0 H ARG A 21 3.123 1.803 -3.309 1.00 0.00 H new ATOM 0 HA ARG A 21 4.372 2.562 -0.791 1.00 0.00 H new ATOM 0 HB2 ARG A 21 2.564 0.931 -0.778 1.00 0.00 H new ATOM 0 HB3 ARG A 21 3.390 -0.065 -1.959 1.00 0.00 H new ATOM 0 HG2 ARG A 21 5.213 -0.496 -0.328 1.00 0.00 H new ATOM 0 HG3 ARG A 21 4.396 0.508 0.854 1.00 0.00 H new ATOM 0 HD2 ARG A 21 3.256 -2.026 -0.394 1.00 0.00 H new ATOM 0 HD3 ARG A 21 3.950 -1.910 1.211 1.00 0.00 H new ATOM 0 HE ARG A 21 2.040 -0.029 1.424 1.00 0.00 H new ATOM 0 HH11 ARG A 21 1.904 -3.264 -0.012 1.00 0.00 H new ATOM 0 HH12 ARG A 21 0.184 -3.464 0.336 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -0.153 -0.307 1.868 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -0.973 -1.798 1.395 1.00 0.00 H new ATOM 301 N PHE A 22 5.944 0.951 -3.174 1.00 0.00 N ATOM 302 CA PHE A 22 7.245 0.485 -3.630 1.00 0.00 C ATOM 303 C PHE A 22 7.864 1.496 -4.585 1.00 0.00 C ATOM 304 O PHE A 22 7.182 2.401 -5.067 1.00 0.00 O ATOM 305 CB PHE A 22 7.116 -0.889 -4.302 1.00 0.00 C ATOM 306 CG PHE A 22 6.061 -0.956 -5.371 1.00 0.00 C ATOM 307 CD1 PHE A 22 4.746 -1.255 -5.047 1.00 0.00 C ATOM 308 CD2 PHE A 22 6.382 -0.721 -6.698 1.00 0.00 C ATOM 309 CE1 PHE A 22 3.774 -1.316 -6.024 1.00 0.00 C ATOM 310 CE2 PHE A 22 5.414 -0.782 -7.680 1.00 0.00 C ATOM 311 CZ PHE A 22 4.108 -1.079 -7.343 1.00 0.00 C ATOM 0 H PHE A 22 5.203 0.873 -3.870 1.00 0.00 H new ATOM 0 HA PHE A 22 7.902 0.382 -2.766 1.00 0.00 H new ATOM 0 HB2 PHE A 22 8.077 -1.159 -4.739 1.00 0.00 H new ATOM 0 HB3 PHE A 22 6.892 -1.634 -3.539 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.480 -1.442 -4.017 1.00 0.00 H new ATOM 0 HD2 PHE A 22 7.401 -0.487 -6.967 1.00 0.00 H new ATOM 0 HE1 PHE A 22 2.753 -1.549 -5.758 1.00 0.00 H new ATOM 0 HE2 PHE A 22 5.678 -0.598 -8.711 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.349 -1.126 -8.110 1.00 0.00 H new ATOM 321 N ARG A 23 9.153 1.357 -4.841 1.00 0.00 N ATOM 322 CA ARG A 23 9.852 2.273 -5.724 1.00 0.00 C ATOM 323 C ARG A 23 10.022 1.659 -7.108 1.00 0.00 C ATOM 324 O ARG A 23 10.920 0.850 -7.338 1.00 0.00 O ATOM 325 CB ARG A 23 11.210 2.653 -5.122 1.00 0.00 C ATOM 326 CG ARG A 23 12.033 3.599 -5.982 1.00 0.00 C ATOM 327 CD ARG A 23 13.276 4.078 -5.248 1.00 0.00 C ATOM 328 NE ARG A 23 14.114 2.971 -4.793 1.00 0.00 N ATOM 329 CZ ARG A 23 14.982 3.063 -3.787 1.00 0.00 C ATOM 330 NH1 ARG A 23 15.106 4.202 -3.113 1.00 0.00 N ATOM 331 NH2 ARG A 23 15.719 2.015 -3.450 1.00 0.00 N ATOM 0 H ARG A 23 9.737 0.618 -4.449 1.00 0.00 H new ATOM 0 HA ARG A 23 9.257 3.180 -5.831 1.00 0.00 H new ATOM 0 HB2 ARG A 23 11.046 3.115 -4.149 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.785 1.743 -4.950 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.325 3.095 -6.903 1.00 0.00 H new ATOM 0 HG3 ARG A 23 11.424 4.457 -6.267 1.00 0.00 H new ATOM 0 HD2 ARG A 23 13.857 4.724 -5.906 1.00 0.00 H new ATOM 0 HD3 ARG A 23 12.979 4.682 -4.390 1.00 0.00 H new ATOM 0 HE ARG A 23 14.029 2.075 -5.274 1.00 0.00 H new ATOM 0 HH11 ARG A 23 14.535 5.009 -3.366 1.00 0.00 H new ATOM 0 HH12 ARG A 23 15.772 4.269 -2.343 1.00 0.00 H new ATOM 0 HH21 ARG A 23 15.622 1.138 -3.961 1.00 0.00 H new ATOM 0 HH22 ARG A 23 16.384 2.086 -2.680 1.00 0.00 H new ATOM 345 N VAL A 24 9.151 2.050 -8.029 1.00 0.00 N ATOM 346 CA VAL A 24 9.194 1.535 -9.393 1.00 0.00 C ATOM 347 C VAL A 24 10.426 2.062 -10.134 1.00 0.00 C ATOM 348 O VAL A 24 10.860 1.489 -11.134 1.00 0.00 O ATOM 349 CB VAL A 24 7.908 1.900 -10.174 1.00 0.00 C ATOM 350 CG1 VAL A 24 7.786 3.404 -10.370 1.00 0.00 C ATOM 351 CG2 VAL A 24 7.863 1.179 -11.513 1.00 0.00 C ATOM 0 H VAL A 24 8.404 2.723 -7.857 1.00 0.00 H new ATOM 0 HA VAL A 24 9.259 0.449 -9.331 1.00 0.00 H new ATOM 0 HB VAL A 24 7.057 1.571 -9.578 1.00 0.00 H new ATOM 0 HG11 VAL A 24 6.873 3.626 -10.922 1.00 0.00 H new ATOM 0 HG12 VAL A 24 7.752 3.896 -9.398 1.00 0.00 H new ATOM 0 HG13 VAL A 24 8.646 3.769 -10.931 1.00 0.00 H new ATOM 0 HG21 VAL A 24 6.950 1.452 -12.043 1.00 0.00 H new ATOM 0 HG22 VAL A 24 8.729 1.466 -12.110 1.00 0.00 H new ATOM 0 HG23 VAL A 24 7.878 0.102 -11.347 1.00 0.00 H new ATOM 361 N ARG A 25 11.002 3.138 -9.614 1.00 0.00 N ATOM 362 CA ARG A 25 12.171 3.753 -10.225 1.00 0.00 C ATOM 363 C ARG A 25 13.344 2.775 -10.271 1.00 0.00 C ATOM 364 O ARG A 25 13.979 2.610 -11.310 1.00 0.00 O ATOM 365 CB ARG A 25 12.555 5.024 -9.464 1.00 0.00 C ATOM 366 CG ARG A 25 13.687 5.808 -10.108 1.00 0.00 C ATOM 367 CD ARG A 25 13.851 7.172 -9.452 1.00 0.00 C ATOM 368 NE ARG A 25 12.630 7.973 -9.559 1.00 0.00 N ATOM 369 CZ ARG A 25 12.197 8.807 -8.614 1.00 0.00 C ATOM 370 NH1 ARG A 25 12.893 8.979 -7.496 1.00 0.00 N ATOM 371 NH2 ARG A 25 11.067 9.477 -8.792 1.00 0.00 N ATOM 0 H ARG A 25 10.676 3.604 -8.767 1.00 0.00 H new ATOM 0 HA ARG A 25 11.922 4.022 -11.252 1.00 0.00 H new ATOM 0 HB2 ARG A 25 11.679 5.668 -9.386 1.00 0.00 H new ATOM 0 HB3 ARG A 25 12.844 4.754 -8.448 1.00 0.00 H new ATOM 0 HG2 ARG A 25 14.617 5.246 -10.023 1.00 0.00 H new ATOM 0 HG3 ARG A 25 13.487 5.934 -11.172 1.00 0.00 H new ATOM 0 HD2 ARG A 25 14.110 7.042 -8.401 1.00 0.00 H new ATOM 0 HD3 ARG A 25 14.678 7.705 -9.921 1.00 0.00 H new ATOM 0 HE ARG A 25 12.076 7.887 -10.411 1.00 0.00 H new ATOM 0 HH11 ARG A 25 13.766 8.471 -7.356 1.00 0.00 H new ATOM 0 HH12 ARG A 25 12.554 9.619 -6.778 1.00 0.00 H new ATOM 0 HH21 ARG A 25 10.531 9.354 -9.651 1.00 0.00 H new ATOM 0 HH22 ARG A 25 10.734 10.116 -8.070 1.00 0.00 H new ATOM 385 N CYS A 26 13.608 2.100 -9.158 1.00 0.00 N ATOM 386 CA CYS A 26 14.704 1.138 -9.108 1.00 0.00 C ATOM 387 C CYS A 26 14.271 -0.197 -9.708 1.00 0.00 C ATOM 388 O CYS A 26 15.101 -1.044 -10.034 1.00 0.00 O ATOM 389 CB CYS A 26 15.195 0.943 -7.671 1.00 0.00 C ATOM 390 SG CYS A 26 13.908 0.435 -6.510 1.00 0.00 S ATOM 0 H CYS A 26 13.086 2.199 -8.288 1.00 0.00 H new ATOM 0 HA CYS A 26 15.530 1.534 -9.699 1.00 0.00 H new ATOM 0 HB2 CYS A 26 15.987 0.194 -7.668 1.00 0.00 H new ATOM 0 HB3 CYS A 26 15.637 1.876 -7.320 1.00 0.00 H new ATOM 0 HG CYS A 26 12.739 0.665 -7.030 1.00 0.00 H new ATOM 396 N CYS A 27 12.964 -0.368 -9.867 1.00 0.00 N ATOM 397 CA CYS A 27 12.415 -1.577 -10.467 1.00 0.00 C ATOM 398 C CYS A 27 12.627 -1.545 -11.979 1.00 0.00 C ATOM 399 O CYS A 27 12.706 -2.586 -12.635 1.00 0.00 O ATOM 400 CB CYS A 27 10.923 -1.704 -10.131 1.00 0.00 C ATOM 401 SG CYS A 27 10.197 -3.309 -10.538 1.00 0.00 S ATOM 0 H CYS A 27 12.263 0.318 -9.588 1.00 0.00 H new ATOM 0 HA CYS A 27 12.932 -2.446 -10.060 1.00 0.00 H new ATOM 0 HB2 CYS A 27 10.786 -1.517 -9.066 1.00 0.00 H new ATOM 0 HB3 CYS A 27 10.376 -0.926 -10.664 1.00 0.00 H new ATOM 0 HG CYS A 27 8.938 -3.311 -10.213 1.00 0.00 H new ATOM 407 N ARG A 28 12.725 -0.337 -12.524 1.00 0.00 N ATOM 408 CA ARG A 28 13.003 -0.154 -13.941 1.00 0.00 C ATOM 409 C ARG A 28 14.503 -0.273 -14.200 1.00 0.00 C ATOM 410 O ARG A 28 14.939 -0.568 -15.314 1.00 0.00 O ATOM 411 CB ARG A 28 12.484 1.212 -14.411 1.00 0.00 C ATOM 412 CG ARG A 28 12.705 1.485 -15.891 1.00 0.00 C ATOM 413 CD ARG A 28 12.137 2.836 -16.300 1.00 0.00 C ATOM 414 NE ARG A 28 10.690 2.898 -16.102 1.00 0.00 N ATOM 415 CZ ARG A 28 9.971 4.016 -16.171 1.00 0.00 C ATOM 416 NH1 ARG A 28 10.561 5.180 -16.410 1.00 0.00 N ATOM 417 NH2 ARG A 28 8.658 3.968 -15.989 1.00 0.00 N ATOM 0 H ARG A 28 12.615 0.532 -12.002 1.00 0.00 H new ATOM 0 HA ARG A 28 12.489 -0.932 -14.505 1.00 0.00 H new ATOM 0 HB2 ARG A 28 11.417 1.277 -14.196 1.00 0.00 H new ATOM 0 HB3 ARG A 28 12.974 1.994 -13.831 1.00 0.00 H new ATOM 0 HG2 ARG A 28 13.772 1.456 -16.112 1.00 0.00 H new ATOM 0 HG3 ARG A 28 12.236 0.698 -16.481 1.00 0.00 H new ATOM 0 HD2 ARG A 28 12.618 3.623 -15.719 1.00 0.00 H new ATOM 0 HD3 ARG A 28 12.369 3.026 -17.348 1.00 0.00 H new ATOM 0 HE ARG A 28 10.199 2.028 -15.898 1.00 0.00 H new ATOM 0 HH11 ARG A 28 11.572 5.222 -16.542 1.00 0.00 H new ATOM 0 HH12 ARG A 28 10.004 6.033 -16.462 1.00 0.00 H new ATOM 0 HH21 ARG A 28 8.202 3.076 -15.797 1.00 0.00 H new ATOM 0 HH22 ARG A 28 8.104 4.823 -16.041 1.00 0.00 H new ATOM 431 N ILE A 29 15.285 -0.056 -13.154 1.00 0.00 N ATOM 432 CA ILE A 29 16.733 -0.140 -13.248 1.00 0.00 C ATOM 433 C ILE A 29 17.179 -1.594 -13.361 1.00 0.00 C ATOM 434 O ILE A 29 16.859 -2.426 -12.508 1.00 0.00 O ATOM 435 CB ILE A 29 17.421 0.526 -12.031 1.00 0.00 C ATOM 436 CG1 ILE A 29 17.108 2.030 -11.992 1.00 0.00 C ATOM 437 CG2 ILE A 29 18.928 0.292 -12.057 1.00 0.00 C ATOM 438 CD1 ILE A 29 17.585 2.788 -13.214 1.00 0.00 C ATOM 0 H ILE A 29 14.938 0.181 -12.225 1.00 0.00 H new ATOM 0 HA ILE A 29 17.033 0.399 -14.147 1.00 0.00 H new ATOM 0 HB ILE A 29 17.025 0.066 -11.126 1.00 0.00 H new ATOM 0 HG12 ILE A 29 16.031 2.165 -11.891 1.00 0.00 H new ATOM 0 HG13 ILE A 29 17.568 2.464 -11.105 1.00 0.00 H new ATOM 0 HG21 ILE A 29 19.385 0.771 -11.191 1.00 0.00 H new ATOM 0 HG22 ILE A 29 19.130 -0.779 -12.029 1.00 0.00 H new ATOM 0 HG23 ILE A 29 19.346 0.717 -12.969 1.00 0.00 H new ATOM 0 HD11 ILE A 29 17.327 3.842 -13.112 1.00 0.00 H new ATOM 0 HD12 ILE A 29 18.666 2.686 -13.306 1.00 0.00 H new ATOM 0 HD13 ILE A 29 17.105 2.382 -14.104 1.00 0.00 H new ATOM 450 N ARG A 30 17.901 -1.896 -14.427 1.00 0.00 N ATOM 451 CA ARG A 30 18.409 -3.239 -14.655 1.00 0.00 C ATOM 452 C ARG A 30 19.879 -3.323 -14.256 1.00 0.00 C ATOM 453 O ARG A 30 20.710 -2.627 -14.876 1.00 0.00 O ATOM 454 CB ARG A 30 18.223 -3.650 -16.121 1.00 0.00 C ATOM 455 CG ARG A 30 18.761 -2.637 -17.115 1.00 0.00 C ATOM 456 CD ARG A 30 18.701 -3.158 -18.541 1.00 0.00 C ATOM 457 NE ARG A 30 17.328 -3.346 -19.008 1.00 0.00 N ATOM 458 CZ ARG A 30 16.953 -3.183 -20.274 1.00 0.00 C ATOM 459 NH1 ARG A 30 17.849 -2.855 -21.194 1.00 0.00 N ATOM 460 NH2 ARG A 30 15.688 -3.356 -20.625 1.00 0.00 N ATOM 461 OXT ARG A 30 20.199 -4.079 -13.318 1.00 0.00 O ATOM 0 H ARG A 30 18.150 -1.224 -15.153 1.00 0.00 H new ATOM 0 HA ARG A 30 17.840 -3.932 -14.035 1.00 0.00 H new ATOM 0 HB2 ARG A 30 18.720 -4.606 -16.286 1.00 0.00 H new ATOM 0 HB3 ARG A 30 17.161 -3.805 -16.313 1.00 0.00 H new ATOM 0 HG2 ARG A 30 18.186 -1.714 -17.041 1.00 0.00 H new ATOM 0 HG3 ARG A 30 19.792 -2.391 -16.861 1.00 0.00 H new ATOM 0 HD2 ARG A 30 19.214 -2.460 -19.202 1.00 0.00 H new ATOM 0 HD3 ARG A 30 19.236 -4.106 -18.601 1.00 0.00 H new ATOM 0 HE ARG A 30 16.619 -3.617 -18.326 1.00 0.00 H new ATOM 0 HH11 ARG A 30 18.826 -2.728 -20.931 1.00 0.00 H new ATOM 0 HH12 ARG A 30 17.561 -2.730 -22.165 1.00 0.00 H new ATOM 0 HH21 ARG A 30 14.995 -3.616 -19.923 1.00 0.00 H new ATOM 0 HH22 ARG A 30 15.407 -3.230 -21.597 1.00 0.00 H new TER 475 ARG A 30