USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=7 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= 0.262 X(o=0.26,f=-0.11) USER MOD Single : A 1 ASN N :NH3+ 180:sc= -0.103 (180deg=-0.103) USER MOD Single : A 5 CYS SG : rot -81:sc= -0.264! USER MOD Single : A 9 CYS SG : rot 180:sc= 0.66 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 GLN :FLIP amide:sc= -0.0166 F(o=-1.1,f=-0.017) USER MOD Single : A 18 ASN : amide:sc= 1.01 K(o=1,f=-3.8!) USER MOD Single : A 19 CYS SG : rot 180:sc= 0.0505 USER MOD Single : A 26 CYS SG : rot 180:sc= 0 USER MOD Single : A 27 CYS SG : rot 115:sc= -0.0657 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -20.387 3.200 -5.612 1.00 0.00 N ATOM 2 CA ASN A 1 -21.859 3.125 -5.449 1.00 0.00 C ATOM 3 C ASN A 1 -22.372 4.302 -4.624 1.00 0.00 C ATOM 4 O ASN A 1 -23.579 4.473 -4.453 1.00 0.00 O ATOM 5 CB ASN A 1 -22.263 1.807 -4.772 1.00 0.00 C ATOM 6 CG ASN A 1 -21.831 1.728 -3.317 1.00 0.00 C ATOM 7 OD1 ASN A 1 -22.555 2.159 -2.419 1.00 0.00 O ATOM 8 ND2 ASN A 1 -20.666 1.151 -3.063 1.00 0.00 N ATOM 0 H1 ASN A 1 -20.058 2.390 -6.176 1.00 0.00 H new ATOM 0 H2 ASN A 1 -20.136 4.085 -6.098 1.00 0.00 H new ATOM 0 H3 ASN A 1 -19.933 3.178 -4.677 1.00 0.00 H new ATOM 0 HA ASN A 1 -22.307 3.166 -6.442 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -23.345 1.692 -4.830 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -21.824 0.974 -5.321 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -20.345 1.053 -2.100 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -20.090 0.805 -3.830 1.00 0.00 H new ATOM 17 N GLY A 2 -21.453 5.117 -4.122 1.00 0.00 N ATOM 18 CA GLY A 2 -21.831 6.237 -3.289 1.00 0.00 C ATOM 19 C GLY A 2 -20.821 6.478 -2.188 1.00 0.00 C ATOM 20 O GLY A 2 -19.627 6.241 -2.379 1.00 0.00 O ATOM 0 H GLY A 2 -20.450 5.020 -4.279 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -21.922 7.133 -3.903 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -22.811 6.050 -2.850 1.00 0.00 H new ATOM 24 N ALA A 3 -21.295 6.919 -1.033 1.00 0.00 N ATOM 25 CA ALA A 3 -20.413 7.221 0.084 1.00 0.00 C ATOM 26 C ALA A 3 -19.892 5.944 0.733 1.00 0.00 C ATOM 27 O ALA A 3 -18.723 5.868 1.122 1.00 0.00 O ATOM 28 CB ALA A 3 -21.132 8.083 1.110 1.00 0.00 C ATOM 0 H ALA A 3 -22.285 7.076 -0.845 1.00 0.00 H new ATOM 0 HA ALA A 3 -19.558 7.776 -0.302 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -20.458 8.300 1.939 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -21.447 9.017 0.644 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -22.007 7.551 1.483 1.00 0.00 H new ATOM 34 N ILE A 4 -20.753 4.935 0.831 1.00 0.00 N ATOM 35 CA ILE A 4 -20.388 3.682 1.478 1.00 0.00 C ATOM 36 C ILE A 4 -19.575 2.813 0.523 1.00 0.00 C ATOM 37 O ILE A 4 -20.122 1.989 -0.215 1.00 0.00 O ATOM 38 CB ILE A 4 -21.635 2.901 1.951 1.00 0.00 C ATOM 39 CG1 ILE A 4 -22.578 3.829 2.731 1.00 0.00 C ATOM 40 CG2 ILE A 4 -21.221 1.710 2.811 1.00 0.00 C ATOM 41 CD1 ILE A 4 -23.862 3.163 3.180 1.00 0.00 C ATOM 0 H ILE A 4 -21.707 4.962 0.471 1.00 0.00 H new ATOM 0 HA ILE A 4 -19.787 3.928 2.353 1.00 0.00 H new ATOM 0 HB ILE A 4 -22.165 2.525 1.076 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -22.053 4.211 3.606 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -22.825 4.688 2.107 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -22.110 1.170 3.137 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -20.585 1.044 2.228 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -20.672 2.065 3.683 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -24.474 3.883 3.724 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -24.410 2.805 2.309 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -23.627 2.321 3.831 1.00 0.00 H new ATOM 53 N CYS A 5 -18.266 3.000 0.549 1.00 0.00 N ATOM 54 CA CYS A 5 -17.379 2.306 -0.372 1.00 0.00 C ATOM 55 C CYS A 5 -16.588 1.220 0.348 1.00 0.00 C ATOM 56 O CYS A 5 -16.003 0.338 -0.282 1.00 0.00 O ATOM 57 CB CYS A 5 -16.424 3.307 -1.024 1.00 0.00 C ATOM 58 SG CYS A 5 -15.515 2.649 -2.438 1.00 0.00 S ATOM 0 H CYS A 5 -17.793 3.628 1.199 1.00 0.00 H new ATOM 0 HA CYS A 5 -17.985 1.830 -1.143 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -16.994 4.179 -1.346 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -15.710 3.651 -0.276 1.00 0.00 H new ATOM 0 HG CYS A 5 -14.500 1.954 -2.016 1.00 0.00 H new ATOM 64 N TRP A 6 -16.574 1.283 1.670 1.00 0.00 N ATOM 65 CA TRP A 6 -15.832 0.321 2.466 1.00 0.00 C ATOM 66 C TRP A 6 -16.782 -0.504 3.321 1.00 0.00 C ATOM 67 O TRP A 6 -17.472 0.031 4.191 1.00 0.00 O ATOM 68 CB TRP A 6 -14.805 1.035 3.350 1.00 0.00 C ATOM 69 CG TRP A 6 -13.724 1.721 2.572 1.00 0.00 C ATOM 70 CD1 TRP A 6 -12.521 1.193 2.205 1.00 0.00 C ATOM 71 CD2 TRP A 6 -13.742 3.063 2.070 1.00 0.00 C ATOM 72 NE1 TRP A 6 -11.791 2.122 1.503 1.00 0.00 N ATOM 73 CE2 TRP A 6 -12.520 3.277 1.406 1.00 0.00 C ATOM 74 CE3 TRP A 6 -14.674 4.101 2.113 1.00 0.00 C ATOM 75 CZ2 TRP A 6 -12.207 4.489 0.794 1.00 0.00 C ATOM 76 CZ3 TRP A 6 -14.363 5.303 1.506 1.00 0.00 C ATOM 77 CH2 TRP A 6 -13.140 5.487 0.853 1.00 0.00 C ATOM 0 H TRP A 6 -17.068 1.991 2.214 1.00 0.00 H new ATOM 0 HA TRP A 6 -15.301 -0.349 1.790 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -15.319 1.770 3.970 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -14.352 0.310 4.026 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -12.190 0.190 2.433 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -10.858 1.975 1.117 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -15.622 3.967 2.612 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -11.262 4.635 0.291 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -15.076 6.114 1.536 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -12.928 6.437 0.386 1.00 0.00 H new ATOM 88 N GLY A 7 -16.834 -1.801 3.050 1.00 0.00 N ATOM 89 CA GLY A 7 -17.676 -2.687 3.825 1.00 0.00 C ATOM 90 C GLY A 7 -16.931 -3.316 4.986 1.00 0.00 C ATOM 91 O GLY A 7 -15.962 -2.739 5.485 1.00 0.00 O ATOM 0 H GLY A 7 -16.306 -2.255 2.305 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -18.533 -2.131 4.204 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -18.066 -3.472 3.178 1.00 0.00 H new ATOM 95 N PRO A 8 -17.357 -4.506 5.435 1.00 0.00 N ATOM 96 CA PRO A 8 -16.735 -5.205 6.567 1.00 0.00 C ATOM 97 C PRO A 8 -15.296 -5.619 6.287 1.00 0.00 C ATOM 98 O PRO A 8 -14.462 -5.666 7.194 1.00 0.00 O ATOM 99 CB PRO A 8 -17.612 -6.449 6.761 1.00 0.00 C ATOM 100 CG PRO A 8 -18.873 -6.157 6.026 1.00 0.00 C ATOM 101 CD PRO A 8 -18.489 -5.264 4.886 1.00 0.00 C ATOM 0 HA PRO A 8 -16.682 -4.562 7.445 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -17.124 -7.340 6.367 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -17.806 -6.633 7.818 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -19.335 -7.075 5.664 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -19.600 -5.669 6.676 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -18.203 -5.835 4.003 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -19.309 -4.610 4.591 1.00 0.00 H new ATOM 109 N CYS A 9 -15.007 -5.911 5.029 1.00 0.00 N ATOM 110 CA CYS A 9 -13.689 -6.381 4.639 1.00 0.00 C ATOM 111 C CYS A 9 -13.363 -5.931 3.218 1.00 0.00 C ATOM 112 O CYS A 9 -13.677 -6.626 2.250 1.00 0.00 O ATOM 113 CB CYS A 9 -13.629 -7.907 4.740 1.00 0.00 C ATOM 114 SG CYS A 9 -12.009 -8.625 4.379 1.00 0.00 S ATOM 0 H CYS A 9 -15.671 -5.830 4.259 1.00 0.00 H new ATOM 0 HA CYS A 9 -12.948 -5.953 5.314 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -13.926 -8.203 5.746 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -14.361 -8.332 4.053 1.00 0.00 H new ATOM 0 HG CYS A 9 -12.072 -9.918 4.496 1.00 0.00 H new ATOM 120 N PRO A 10 -12.753 -4.744 3.074 1.00 0.00 N ATOM 121 CA PRO A 10 -12.358 -4.218 1.768 1.00 0.00 C ATOM 122 C PRO A 10 -11.306 -5.104 1.116 1.00 0.00 C ATOM 123 O PRO A 10 -10.206 -5.269 1.643 1.00 0.00 O ATOM 124 CB PRO A 10 -11.774 -2.835 2.083 1.00 0.00 C ATOM 125 CG PRO A 10 -12.248 -2.511 3.459 1.00 0.00 C ATOM 126 CD PRO A 10 -12.399 -3.828 4.165 1.00 0.00 C ATOM 0 HA PRO A 10 -13.194 -4.176 1.069 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -10.685 -2.848 2.035 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -12.116 -2.091 1.364 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -11.534 -1.870 3.977 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -13.196 -1.973 3.429 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -11.477 -4.128 4.662 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -13.175 -3.790 4.929 1.00 0.00 H new ATOM 134 N THR A 11 -11.643 -5.664 -0.030 1.00 0.00 N ATOM 135 CA THR A 11 -10.760 -6.597 -0.701 1.00 0.00 C ATOM 136 C THR A 11 -10.012 -5.917 -1.844 1.00 0.00 C ATOM 137 O THR A 11 -8.808 -6.111 -2.018 1.00 0.00 O ATOM 138 CB THR A 11 -11.562 -7.793 -1.241 1.00 0.00 C ATOM 139 OG1 THR A 11 -12.399 -8.320 -0.199 1.00 0.00 O ATOM 140 CG2 THR A 11 -10.641 -8.890 -1.757 1.00 0.00 C ATOM 0 H THR A 11 -12.523 -5.489 -0.516 1.00 0.00 H new ATOM 0 HA THR A 11 -10.030 -6.953 0.026 1.00 0.00 H new ATOM 0 HB THR A 11 -12.175 -7.444 -2.072 1.00 0.00 H new ATOM 0 HG1 THR A 11 -12.911 -9.081 -0.544 1.00 0.00 H new ATOM 0 HG21 THR A 11 -11.239 -9.721 -2.132 1.00 0.00 H new ATOM 0 HG22 THR A 11 -10.022 -8.496 -2.563 1.00 0.00 H new ATOM 0 HG23 THR A 11 -10.002 -9.240 -0.946 1.00 0.00 H new ATOM 148 N ALA A 12 -10.721 -5.082 -2.592 1.00 0.00 N ATOM 149 CA ALA A 12 -10.142 -4.415 -3.749 1.00 0.00 C ATOM 150 C ALA A 12 -9.178 -3.316 -3.324 1.00 0.00 C ATOM 151 O ALA A 12 -8.173 -3.063 -3.991 1.00 0.00 O ATOM 152 CB ALA A 12 -11.238 -3.849 -4.636 1.00 0.00 C ATOM 0 H ALA A 12 -11.699 -4.851 -2.417 1.00 0.00 H new ATOM 0 HA ALA A 12 -9.578 -5.154 -4.318 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -10.790 -3.353 -5.497 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -11.883 -4.658 -4.978 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -11.829 -3.129 -4.070 1.00 0.00 H new ATOM 158 N PHE A 13 -9.476 -2.676 -2.200 1.00 0.00 N ATOM 159 CA PHE A 13 -8.630 -1.605 -1.686 1.00 0.00 C ATOM 160 C PHE A 13 -7.288 -2.137 -1.193 1.00 0.00 C ATOM 161 O PHE A 13 -6.315 -1.390 -1.097 1.00 0.00 O ATOM 162 CB PHE A 13 -9.338 -0.843 -0.569 1.00 0.00 C ATOM 163 CG PHE A 13 -10.425 0.061 -1.066 1.00 0.00 C ATOM 164 CD1 PHE A 13 -11.756 -0.294 -0.942 1.00 0.00 C ATOM 165 CD2 PHE A 13 -10.111 1.270 -1.665 1.00 0.00 C ATOM 166 CE1 PHE A 13 -12.754 0.537 -1.406 1.00 0.00 C ATOM 167 CE2 PHE A 13 -11.106 2.105 -2.130 1.00 0.00 C ATOM 168 CZ PHE A 13 -12.428 1.739 -2.000 1.00 0.00 C ATOM 0 H PHE A 13 -10.295 -2.879 -1.628 1.00 0.00 H new ATOM 0 HA PHE A 13 -8.437 -0.919 -2.511 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -9.763 -1.557 0.136 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -8.605 -0.251 -0.021 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -12.017 -1.233 -0.476 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -9.076 1.562 -1.769 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -13.789 0.247 -1.305 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -10.849 3.045 -2.596 1.00 0.00 H new ATOM 0 HZ PHE A 13 -13.208 2.392 -2.363 1.00 0.00 H new ATOM 178 N ARG A 14 -7.230 -3.430 -0.898 1.00 0.00 N ATOM 179 CA ARG A 14 -5.979 -4.050 -0.477 1.00 0.00 C ATOM 180 C ARG A 14 -5.090 -4.315 -1.683 1.00 0.00 C ATOM 181 O ARG A 14 -3.904 -4.601 -1.543 1.00 0.00 O ATOM 182 CB ARG A 14 -6.229 -5.353 0.287 1.00 0.00 C ATOM 183 CG ARG A 14 -6.968 -5.157 1.602 1.00 0.00 C ATOM 184 CD ARG A 14 -7.061 -6.455 2.397 1.00 0.00 C ATOM 185 NE ARG A 14 -7.655 -7.537 1.612 1.00 0.00 N ATOM 186 CZ ARG A 14 -8.644 -8.314 2.042 1.00 0.00 C ATOM 187 NH1 ARG A 14 -9.151 -8.146 3.257 1.00 0.00 N ATOM 188 NH2 ARG A 14 -9.115 -9.272 1.257 1.00 0.00 N ATOM 0 H ARG A 14 -8.027 -4.065 -0.942 1.00 0.00 H new ATOM 0 HA ARG A 14 -5.474 -3.357 0.196 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -6.803 -6.030 -0.345 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.273 -5.837 0.486 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -6.456 -4.401 2.198 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -7.971 -4.780 1.403 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -6.065 -6.751 2.726 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -7.657 -6.289 3.294 1.00 0.00 H new ATOM 0 HE ARG A 14 -7.287 -7.706 0.676 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -8.782 -7.417 3.867 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -9.910 -8.746 3.580 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -8.719 -9.411 0.327 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -9.874 -9.871 1.582 1.00 0.00 H new ATOM 202 N GLN A 15 -5.678 -4.217 -2.867 1.00 0.00 N ATOM 203 CA GLN A 15 -4.938 -4.380 -4.109 1.00 0.00 C ATOM 204 C GLN A 15 -4.536 -3.014 -4.658 1.00 0.00 C ATOM 205 O GLN A 15 -3.455 -2.854 -5.222 1.00 0.00 O ATOM 206 CB GLN A 15 -5.793 -5.135 -5.130 1.00 0.00 C ATOM 207 CG GLN A 15 -5.092 -5.417 -6.450 1.00 0.00 C ATOM 208 CD GLN A 15 -3.928 -6.384 -6.323 1.00 0.00 C ATOM 209 OE1 GLN A 15 -4.009 -7.302 -5.374 1.00 0.00 O flip ATOM 210 NE2 GLN A 15 -2.963 -6.314 -7.085 1.00 0.00 N flip ATOM 0 H GLN A 15 -6.672 -4.024 -2.993 1.00 0.00 H new ATOM 0 HA GLN A 15 -4.034 -4.958 -3.914 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -6.110 -6.081 -4.691 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -6.696 -4.557 -5.328 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -5.816 -5.823 -7.157 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -4.730 -4.478 -6.868 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -2.934 -5.593 -7.806 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -2.193 -6.977 -6.995 1.00 0.00 H new ATOM 219 N ILE A 16 -5.415 -2.030 -4.475 1.00 0.00 N ATOM 220 CA ILE A 16 -5.157 -0.674 -4.944 1.00 0.00 C ATOM 221 C ILE A 16 -4.130 0.018 -4.052 1.00 0.00 C ATOM 222 O ILE A 16 -3.147 0.582 -4.539 1.00 0.00 O ATOM 223 CB ILE A 16 -6.450 0.178 -4.981 1.00 0.00 C ATOM 224 CG1 ILE A 16 -7.496 -0.447 -5.918 1.00 0.00 C ATOM 225 CG2 ILE A 16 -6.133 1.607 -5.416 1.00 0.00 C ATOM 226 CD1 ILE A 16 -7.074 -0.486 -7.374 1.00 0.00 C ATOM 0 H ILE A 16 -6.312 -2.149 -4.005 1.00 0.00 H new ATOM 0 HA ILE A 16 -4.767 -0.758 -5.958 1.00 0.00 H new ATOM 0 HB ILE A 16 -6.868 0.202 -3.975 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -7.707 -1.463 -5.584 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -8.426 0.116 -5.835 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -7.052 2.193 -5.437 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -5.433 2.055 -4.711 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -5.688 1.594 -6.411 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -7.865 -0.941 -7.970 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -6.891 0.529 -7.727 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -6.162 -1.074 -7.473 1.00 0.00 H new ATOM 238 N GLY A 17 -4.357 -0.044 -2.746 1.00 0.00 N ATOM 239 CA GLY A 17 -3.485 0.626 -1.803 1.00 0.00 C ATOM 240 C GLY A 17 -2.226 -0.161 -1.513 1.00 0.00 C ATOM 241 O GLY A 17 -1.943 -1.163 -2.174 1.00 0.00 O ATOM 0 H GLY A 17 -5.135 -0.550 -2.322 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.214 1.605 -2.197 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -4.025 0.796 -0.872 1.00 0.00 H new ATOM 245 N ASN A 18 -1.478 0.284 -0.517 1.00 0.00 N ATOM 246 CA ASN A 18 -0.223 -0.355 -0.150 1.00 0.00 C ATOM 247 C ASN A 18 -0.366 -1.051 1.201 1.00 0.00 C ATOM 248 O ASN A 18 -1.066 -0.559 2.090 1.00 0.00 O ATOM 249 CB ASN A 18 0.897 0.691 -0.108 1.00 0.00 C ATOM 250 CG ASN A 18 2.261 0.089 0.168 1.00 0.00 C ATOM 251 OD1 ASN A 18 2.688 -0.006 1.315 1.00 0.00 O ATOM 252 ND2 ASN A 18 2.951 -0.329 -0.881 1.00 0.00 N ATOM 0 H ASN A 18 -1.720 1.092 0.057 1.00 0.00 H new ATOM 0 HA ASN A 18 0.032 -1.107 -0.896 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.926 1.222 -1.059 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.669 1.428 0.662 1.00 0.00 H new ATOM 0 HD21 ASN A 18 3.872 -0.748 -0.752 1.00 0.00 H new ATOM 0 HD22 ASN A 18 2.562 -0.233 -1.819 1.00 0.00 H new ATOM 259 N CYS A 19 0.293 -2.197 1.350 1.00 0.00 N ATOM 260 CA CYS A 19 0.151 -3.022 2.547 1.00 0.00 C ATOM 261 C CYS A 19 0.951 -2.466 3.721 1.00 0.00 C ATOM 262 O CYS A 19 0.839 -2.954 4.846 1.00 0.00 O ATOM 263 CB CYS A 19 0.590 -4.456 2.251 1.00 0.00 C ATOM 264 SG CYS A 19 2.281 -4.596 1.623 1.00 0.00 S ATOM 0 H CYS A 19 0.934 -2.577 0.653 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.902 -3.012 2.829 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.502 -5.047 3.163 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.094 -4.891 1.522 1.00 0.00 H new ATOM 0 HG CYS A 19 2.561 -5.847 1.405 1.00 0.00 H new ATOM 270 N GLY A 20 1.752 -1.443 3.457 1.00 0.00 N ATOM 271 CA GLY A 20 2.548 -0.828 4.500 1.00 0.00 C ATOM 272 C GLY A 20 1.729 0.101 5.371 1.00 0.00 C ATOM 273 O GLY A 20 2.040 1.285 5.502 1.00 0.00 O ATOM 0 H GLY A 20 1.865 -1.026 2.533 1.00 0.00 H new ATOM 0 HA2 GLY A 20 2.995 -1.605 5.120 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.368 -0.271 4.048 1.00 0.00 H new ATOM 277 N ARG A 21 0.669 -0.436 5.952 1.00 0.00 N ATOM 278 CA ARG A 21 -0.191 0.336 6.837 1.00 0.00 C ATOM 279 C ARG A 21 0.339 0.254 8.258 1.00 0.00 C ATOM 280 O ARG A 21 0.043 1.097 9.105 1.00 0.00 O ATOM 281 CB ARG A 21 -1.625 -0.185 6.773 1.00 0.00 C ATOM 282 CG ARG A 21 -2.181 -0.232 5.361 1.00 0.00 C ATOM 283 CD ARG A 21 -3.656 -0.578 5.349 1.00 0.00 C ATOM 284 NE ARG A 21 -4.473 0.475 5.948 1.00 0.00 N ATOM 285 CZ ARG A 21 -5.779 0.607 5.732 1.00 0.00 C ATOM 286 NH1 ARG A 21 -6.415 -0.258 4.951 1.00 0.00 N ATOM 287 NH2 ARG A 21 -6.454 1.600 6.298 1.00 0.00 N ATOM 0 H ARG A 21 0.382 -1.407 5.827 1.00 0.00 H new ATOM 0 HA ARG A 21 -0.192 1.378 6.516 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -1.661 -1.185 7.204 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.263 0.450 7.387 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -2.030 0.734 4.879 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.630 -0.969 4.778 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -3.980 -0.747 4.322 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.813 -1.511 5.891 1.00 0.00 H new ATOM 0 HE ARG A 21 -4.017 1.146 6.566 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -5.902 -1.025 4.516 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -7.416 -0.156 4.786 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -5.971 2.266 6.901 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -7.455 1.697 6.129 1.00 0.00 H new ATOM 301 N PHE A 22 1.127 -0.777 8.501 1.00 0.00 N ATOM 302 CA PHE A 22 1.811 -0.949 9.766 1.00 0.00 C ATOM 303 C PHE A 22 3.212 -0.373 9.648 1.00 0.00 C ATOM 304 O PHE A 22 3.679 -0.091 8.545 1.00 0.00 O ATOM 305 CB PHE A 22 1.883 -2.437 10.129 1.00 0.00 C ATOM 306 CG PHE A 22 2.624 -3.269 9.121 1.00 0.00 C ATOM 307 CD1 PHE A 22 1.979 -3.758 7.997 1.00 0.00 C ATOM 308 CD2 PHE A 22 3.967 -3.559 9.296 1.00 0.00 C ATOM 309 CE1 PHE A 22 2.660 -4.517 7.069 1.00 0.00 C ATOM 310 CE2 PHE A 22 4.652 -4.319 8.371 1.00 0.00 C ATOM 311 CZ PHE A 22 3.998 -4.799 7.256 1.00 0.00 C ATOM 0 H PHE A 22 1.310 -1.519 7.825 1.00 0.00 H new ATOM 0 HA PHE A 22 1.264 -0.429 10.552 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.367 -2.542 11.100 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.870 -2.826 10.234 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.932 -3.542 7.846 1.00 0.00 H new ATOM 0 HD2 PHE A 22 4.484 -3.185 10.167 1.00 0.00 H new ATOM 0 HE1 PHE A 22 2.146 -4.891 6.196 1.00 0.00 H new ATOM 0 HE2 PHE A 22 5.699 -4.538 8.520 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.532 -5.395 6.530 1.00 0.00 H new ATOM 321 N ARG A 23 3.882 -0.197 10.770 1.00 0.00 N ATOM 322 CA ARG A 23 5.249 0.286 10.747 1.00 0.00 C ATOM 323 C ARG A 23 6.214 -0.883 10.819 1.00 0.00 C ATOM 324 O ARG A 23 6.105 -1.737 11.700 1.00 0.00 O ATOM 325 CB ARG A 23 5.516 1.257 11.895 1.00 0.00 C ATOM 326 CG ARG A 23 4.759 2.569 11.777 1.00 0.00 C ATOM 327 CD ARG A 23 5.364 3.634 12.676 1.00 0.00 C ATOM 328 NE ARG A 23 6.759 3.910 12.321 1.00 0.00 N ATOM 329 CZ ARG A 23 7.578 4.666 13.047 1.00 0.00 C ATOM 330 NH1 ARG A 23 7.152 5.210 14.180 1.00 0.00 N ATOM 331 NH2 ARG A 23 8.828 4.868 12.647 1.00 0.00 N ATOM 0 H ARG A 23 3.507 -0.379 11.701 1.00 0.00 H new ATOM 0 HA ARG A 23 5.401 0.823 9.811 1.00 0.00 H new ATOM 0 HB2 ARG A 23 5.247 0.776 12.835 1.00 0.00 H new ATOM 0 HB3 ARG A 23 6.585 1.468 11.939 1.00 0.00 H new ATOM 0 HG2 ARG A 23 4.776 2.910 10.742 1.00 0.00 H new ATOM 0 HG3 ARG A 23 3.714 2.414 12.044 1.00 0.00 H new ATOM 0 HD2 ARG A 23 4.780 4.551 12.599 1.00 0.00 H new ATOM 0 HD3 ARG A 23 5.310 3.308 13.715 1.00 0.00 H new ATOM 0 HE ARG A 23 7.125 3.496 11.463 1.00 0.00 H new ATOM 0 HH11 ARG A 23 6.195 5.049 14.495 1.00 0.00 H new ATOM 0 HH12 ARG A 23 7.781 5.789 14.736 1.00 0.00 H new ATOM 0 HH21 ARG A 23 9.162 4.443 11.782 1.00 0.00 H new ATOM 0 HH22 ARG A 23 9.455 5.448 13.205 1.00 0.00 H new ATOM 345 N VAL A 24 7.159 -0.908 9.886 1.00 0.00 N ATOM 346 CA VAL A 24 8.124 -1.996 9.781 1.00 0.00 C ATOM 347 C VAL A 24 8.989 -2.086 11.039 1.00 0.00 C ATOM 348 O VAL A 24 9.603 -3.116 11.307 1.00 0.00 O ATOM 349 CB VAL A 24 9.022 -1.833 8.530 1.00 0.00 C ATOM 350 CG1 VAL A 24 9.960 -0.645 8.679 1.00 0.00 C ATOM 351 CG2 VAL A 24 9.804 -3.110 8.247 1.00 0.00 C ATOM 0 H VAL A 24 7.278 -0.178 9.184 1.00 0.00 H new ATOM 0 HA VAL A 24 7.559 -2.922 9.680 1.00 0.00 H new ATOM 0 HB VAL A 24 8.371 -1.641 7.677 1.00 0.00 H new ATOM 0 HG11 VAL A 24 10.578 -0.555 7.786 1.00 0.00 H new ATOM 0 HG12 VAL A 24 9.376 0.266 8.809 1.00 0.00 H new ATOM 0 HG13 VAL A 24 10.599 -0.793 9.549 1.00 0.00 H new ATOM 0 HG21 VAL A 24 10.426 -2.967 7.363 1.00 0.00 H new ATOM 0 HG22 VAL A 24 10.437 -3.346 9.102 1.00 0.00 H new ATOM 0 HG23 VAL A 24 9.109 -3.931 8.073 1.00 0.00 H new ATOM 361 N ARG A 25 9.015 -1.008 11.816 1.00 0.00 N ATOM 362 CA ARG A 25 9.735 -0.991 13.082 1.00 0.00 C ATOM 363 C ARG A 25 9.208 -2.087 14.009 1.00 0.00 C ATOM 364 O ARG A 25 9.974 -2.722 14.735 1.00 0.00 O ATOM 365 CB ARG A 25 9.597 0.381 13.748 1.00 0.00 C ATOM 366 CG ARG A 25 10.448 0.539 14.999 1.00 0.00 C ATOM 367 CD ARG A 25 10.356 1.946 15.578 1.00 0.00 C ATOM 368 NE ARG A 25 9.019 2.262 16.081 1.00 0.00 N ATOM 369 CZ ARG A 25 8.700 3.414 16.672 1.00 0.00 C ATOM 370 NH1 ARG A 25 9.612 4.371 16.811 1.00 0.00 N ATOM 371 NH2 ARG A 25 7.463 3.610 17.110 1.00 0.00 N ATOM 0 H ARG A 25 8.544 -0.132 11.589 1.00 0.00 H new ATOM 0 HA ARG A 25 10.790 -1.181 12.887 1.00 0.00 H new ATOM 0 HB2 ARG A 25 9.874 1.153 13.030 1.00 0.00 H new ATOM 0 HB3 ARG A 25 8.551 0.546 14.007 1.00 0.00 H new ATOM 0 HG2 ARG A 25 10.127 -0.184 15.749 1.00 0.00 H new ATOM 0 HG3 ARG A 25 11.487 0.312 14.762 1.00 0.00 H new ATOM 0 HD2 ARG A 25 11.078 2.049 16.388 1.00 0.00 H new ATOM 0 HD3 ARG A 25 10.632 2.669 14.811 1.00 0.00 H new ATOM 0 HE ARG A 25 8.287 1.559 15.973 1.00 0.00 H new ATOM 0 HH11 ARG A 25 10.560 4.226 16.465 1.00 0.00 H new ATOM 0 HH12 ARG A 25 9.363 5.251 17.264 1.00 0.00 H new ATOM 0 HH21 ARG A 25 6.759 2.881 16.994 1.00 0.00 H new ATOM 0 HH22 ARG A 25 7.216 4.490 17.563 1.00 0.00 H new ATOM 385 N CYS A 26 7.901 -2.327 13.952 1.00 0.00 N ATOM 386 CA CYS A 26 7.266 -3.346 14.784 1.00 0.00 C ATOM 387 C CYS A 26 7.713 -4.745 14.369 1.00 0.00 C ATOM 388 O CYS A 26 7.775 -5.659 15.191 1.00 0.00 O ATOM 389 CB CYS A 26 5.742 -3.238 14.689 1.00 0.00 C ATOM 390 SG CYS A 26 5.092 -1.600 15.093 1.00 0.00 S ATOM 0 H CYS A 26 7.259 -1.828 13.336 1.00 0.00 H new ATOM 0 HA CYS A 26 7.572 -3.176 15.816 1.00 0.00 H new ATOM 0 HB2 CYS A 26 5.432 -3.501 13.678 1.00 0.00 H new ATOM 0 HB3 CYS A 26 5.294 -3.971 15.360 1.00 0.00 H new ATOM 0 HG CYS A 26 3.797 -1.608 14.982 1.00 0.00 H new ATOM 396 N CYS A 27 8.025 -4.906 13.093 1.00 0.00 N ATOM 397 CA CYS A 27 8.473 -6.189 12.574 1.00 0.00 C ATOM 398 C CYS A 27 9.982 -6.338 12.737 1.00 0.00 C ATOM 399 O CYS A 27 10.492 -7.442 12.916 1.00 0.00 O ATOM 400 CB CYS A 27 8.088 -6.320 11.101 1.00 0.00 C ATOM 401 SG CYS A 27 6.334 -6.027 10.782 1.00 0.00 S ATOM 0 H CYS A 27 7.976 -4.163 12.396 1.00 0.00 H new ATOM 0 HA CYS A 27 7.986 -6.982 13.142 1.00 0.00 H new ATOM 0 HB2 CYS A 27 8.678 -5.614 10.516 1.00 0.00 H new ATOM 0 HB3 CYS A 27 8.350 -7.319 10.753 1.00 0.00 H new ATOM 0 HG CYS A 27 6.198 -4.956 10.058 1.00 0.00 H new ATOM 407 N ARG A 28 10.682 -5.210 12.698 1.00 0.00 N ATOM 408 CA ARG A 28 12.138 -5.195 12.776 1.00 0.00 C ATOM 409 C ARG A 28 12.616 -5.569 14.176 1.00 0.00 C ATOM 410 O ARG A 28 13.688 -6.149 14.341 1.00 0.00 O ATOM 411 CB ARG A 28 12.669 -3.810 12.387 1.00 0.00 C ATOM 412 CG ARG A 28 14.181 -3.744 12.240 1.00 0.00 C ATOM 413 CD ARG A 28 14.639 -2.334 11.903 1.00 0.00 C ATOM 414 NE ARG A 28 14.328 -1.387 12.973 1.00 0.00 N ATOM 415 CZ ARG A 28 13.841 -0.163 12.772 1.00 0.00 C ATOM 416 NH1 ARG A 28 13.558 0.257 11.545 1.00 0.00 N ATOM 417 NH2 ARG A 28 13.625 0.640 13.804 1.00 0.00 N ATOM 0 H ARG A 28 10.260 -4.286 12.612 1.00 0.00 H new ATOM 0 HA ARG A 28 12.526 -5.936 12.077 1.00 0.00 H new ATOM 0 HB2 ARG A 28 12.210 -3.508 11.446 1.00 0.00 H new ATOM 0 HB3 ARG A 28 12.356 -3.088 13.141 1.00 0.00 H new ATOM 0 HG2 ARG A 28 14.654 -4.071 13.166 1.00 0.00 H new ATOM 0 HG3 ARG A 28 14.503 -4.431 11.457 1.00 0.00 H new ATOM 0 HD2 ARG A 28 15.714 -2.336 11.721 1.00 0.00 H new ATOM 0 HD3 ARG A 28 14.160 -2.008 10.980 1.00 0.00 H new ATOM 0 HE ARG A 28 14.495 -1.682 13.935 1.00 0.00 H new ATOM 0 HH11 ARG A 28 13.713 -0.359 10.747 1.00 0.00 H new ATOM 0 HH12 ARG A 28 13.186 1.195 11.400 1.00 0.00 H new ATOM 0 HH21 ARG A 28 13.832 0.321 14.751 1.00 0.00 H new ATOM 0 HH22 ARG A 28 13.252 1.577 13.652 1.00 0.00 H new ATOM 431 N ILE A 29 11.816 -5.237 15.185 1.00 0.00 N ATOM 432 CA ILE A 29 12.150 -5.582 16.566 1.00 0.00 C ATOM 433 C ILE A 29 11.857 -7.054 16.846 1.00 0.00 C ATOM 434 O ILE A 29 12.205 -7.571 17.906 1.00 0.00 O ATOM 435 CB ILE A 29 11.388 -4.707 17.587 1.00 0.00 C ATOM 436 CG1 ILE A 29 9.875 -4.854 17.401 1.00 0.00 C ATOM 437 CG2 ILE A 29 11.812 -3.247 17.462 1.00 0.00 C ATOM 438 CD1 ILE A 29 9.057 -4.081 18.415 1.00 0.00 C ATOM 0 H ILE A 29 10.936 -4.732 15.075 1.00 0.00 H new ATOM 0 HA ILE A 29 13.217 -5.393 16.683 1.00 0.00 H new ATOM 0 HB ILE A 29 11.640 -5.050 18.591 1.00 0.00 H new ATOM 0 HG12 ILE A 29 9.607 -4.518 16.399 1.00 0.00 H new ATOM 0 HG13 ILE A 29 9.611 -5.910 17.464 1.00 0.00 H new ATOM 0 HG21 ILE A 29 11.265 -2.646 18.188 1.00 0.00 H new ATOM 0 HG22 ILE A 29 12.882 -3.161 17.652 1.00 0.00 H new ATOM 0 HG23 ILE A 29 11.592 -2.889 16.456 1.00 0.00 H new ATOM 0 HD11 ILE A 29 7.996 -4.234 18.219 1.00 0.00 H new ATOM 0 HD12 ILE A 29 9.295 -4.433 19.419 1.00 0.00 H new ATOM 0 HD13 ILE A 29 9.291 -3.019 18.338 1.00 0.00 H new ATOM 450 N ARG A 30 11.219 -7.711 15.876 1.00 0.00 N ATOM 451 CA ARG A 30 10.906 -9.140 15.945 1.00 0.00 C ATOM 452 C ARG A 30 10.019 -9.452 17.150 1.00 0.00 C ATOM 453 O ARG A 30 8.788 -9.296 17.033 1.00 0.00 O ATOM 454 CB ARG A 30 12.191 -9.978 15.998 1.00 0.00 C ATOM 455 CG ARG A 30 13.201 -9.629 14.915 1.00 0.00 C ATOM 456 CD ARG A 30 12.617 -9.775 13.516 1.00 0.00 C ATOM 457 NE ARG A 30 13.553 -9.322 12.486 1.00 0.00 N ATOM 458 CZ ARG A 30 13.195 -8.962 11.254 1.00 0.00 C ATOM 459 NH1 ARG A 30 11.924 -9.039 10.878 1.00 0.00 N ATOM 460 NH2 ARG A 30 14.108 -8.523 10.399 1.00 0.00 N ATOM 461 OXT ARG A 30 10.550 -9.857 18.208 1.00 0.00 O ATOM 0 H ARG A 30 10.903 -7.264 15.015 1.00 0.00 H new ATOM 0 HA ARG A 30 10.357 -9.403 15.041 1.00 0.00 H new ATOM 0 HB2 ARG A 30 12.659 -9.846 16.973 1.00 0.00 H new ATOM 0 HB3 ARG A 30 11.929 -11.032 15.910 1.00 0.00 H new ATOM 0 HG2 ARG A 30 13.545 -8.605 15.058 1.00 0.00 H new ATOM 0 HG3 ARG A 30 14.073 -10.275 15.012 1.00 0.00 H new ATOM 0 HD2 ARG A 30 12.357 -10.819 13.338 1.00 0.00 H new ATOM 0 HD3 ARG A 30 11.693 -9.200 13.446 1.00 0.00 H new ATOM 0 HE ARG A 30 14.543 -9.279 12.727 1.00 0.00 H new ATOM 0 HH11 ARG A 30 11.218 -9.375 11.533 1.00 0.00 H new ATOM 0 HH12 ARG A 30 11.654 -8.763 9.934 1.00 0.00 H new ATOM 0 HH21 ARG A 30 15.085 -8.461 10.684 1.00 0.00 H new ATOM 0 HH22 ARG A 30 13.833 -8.248 9.456 1.00 0.00 H new TER 475 ARG A 30