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= 0.397 K(o=0.4,f=-5.4!) USER MOD Single : A 1 ASN N :NH3+ -159:sc= 0.817 (180deg=0.531) USER MOD Single : A 5 CYS SG : rot 180:sc= -0.0173 USER MOD Single : A 9 CYS SG : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.898 K(o=-0.9,f=-2.1!) USER MOD Single : A 18 ASN : amide:sc= 0.104 K(o=0.1,f=-1.4) USER MOD Single : A 19 CYS SG : rot 180:sc= 0.0065 USER MOD Single : A 26 CYS SG : rot 180:sc= -0.976 USER MOD Single : A 27 CYS SG : rot -31:sc= -0.276 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -18.802 7.328 -1.610 1.00 0.00 N ATOM 2 CA ASN A 1 -17.666 7.314 -2.558 1.00 0.00 C ATOM 3 C ASN A 1 -16.445 7.976 -1.931 1.00 0.00 C ATOM 4 O ASN A 1 -16.574 8.922 -1.151 1.00 0.00 O ATOM 5 CB ASN A 1 -18.041 8.029 -3.864 1.00 0.00 C ATOM 6 CG ASN A 1 -18.451 9.478 -3.657 1.00 0.00 C ATOM 7 OD1 ASN A 1 -19.021 9.841 -2.627 1.00 0.00 O ATOM 8 ND2 ASN A 1 -18.163 10.319 -4.637 1.00 0.00 N ATOM 0 H1 ASN A 1 -19.487 6.593 -1.879 1.00 0.00 H new ATOM 0 H2 ASN A 1 -18.454 7.141 -0.648 1.00 0.00 H new ATOM 0 H3 ASN A 1 -19.265 8.259 -1.636 1.00 0.00 H new ATOM 0 HA ASN A 1 -17.426 6.276 -2.788 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -17.193 7.992 -4.547 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -18.859 7.491 -4.343 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -18.414 11.304 -4.554 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -17.690 9.982 -5.476 1.00 0.00 H new ATOM 17 N GLY A 2 -15.266 7.473 -2.273 1.00 0.00 N ATOM 18 CA GLY A 2 -14.041 7.969 -1.684 1.00 0.00 C ATOM 19 C GLY A 2 -13.067 6.841 -1.415 1.00 0.00 C ATOM 20 O GLY A 2 -12.953 5.917 -2.219 1.00 0.00 O ATOM 0 H GLY A 2 -15.138 6.724 -2.954 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -13.582 8.698 -2.352 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -14.266 8.488 -0.753 1.00 0.00 H new ATOM 24 N ALA A 3 -12.378 6.901 -0.284 1.00 0.00 N ATOM 25 CA ALA A 3 -11.436 5.856 0.095 1.00 0.00 C ATOM 26 C ALA A 3 -12.162 4.716 0.797 1.00 0.00 C ATOM 27 O ALA A 3 -11.773 3.552 0.692 1.00 0.00 O ATOM 28 CB ALA A 3 -10.346 6.425 0.992 1.00 0.00 C ATOM 0 H ALA A 3 -12.454 7.664 0.389 1.00 0.00 H new ATOM 0 HA ALA A 3 -10.970 5.464 -0.809 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -9.650 5.632 1.267 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -9.810 7.210 0.459 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -10.797 6.841 1.893 1.00 0.00 H new ATOM 34 N ILE A 4 -13.225 5.066 1.506 1.00 0.00 N ATOM 35 CA ILE A 4 -14.032 4.087 2.216 1.00 0.00 C ATOM 36 C ILE A 4 -14.981 3.385 1.249 1.00 0.00 C ATOM 37 O ILE A 4 -15.782 4.031 0.572 1.00 0.00 O ATOM 38 CB ILE A 4 -14.843 4.757 3.351 1.00 0.00 C ATOM 39 CG1 ILE A 4 -13.897 5.424 4.361 1.00 0.00 C ATOM 40 CG2 ILE A 4 -15.749 3.748 4.047 1.00 0.00 C ATOM 41 CD1 ILE A 4 -12.948 4.461 5.048 1.00 0.00 C ATOM 0 H ILE A 4 -13.550 6.028 1.605 1.00 0.00 H new ATOM 0 HA ILE A 4 -13.360 3.352 2.658 1.00 0.00 H new ATOM 0 HB ILE A 4 -15.477 5.525 2.908 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -13.314 6.188 3.847 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -14.492 5.934 5.119 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -16.307 4.246 4.840 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -16.446 3.325 3.323 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -15.143 2.950 4.476 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -12.314 5.010 5.745 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -13.522 3.711 5.593 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -12.325 3.969 4.301 1.00 0.00 H new ATOM 53 N CYS A 5 -14.876 2.067 1.175 1.00 0.00 N ATOM 54 CA CYS A 5 -15.709 1.281 0.273 1.00 0.00 C ATOM 55 C CYS A 5 -16.984 0.811 0.968 1.00 0.00 C ATOM 56 O CYS A 5 -17.872 0.237 0.336 1.00 0.00 O ATOM 57 CB CYS A 5 -14.927 0.078 -0.254 1.00 0.00 C ATOM 58 SG CYS A 5 -13.355 0.510 -1.037 1.00 0.00 S ATOM 0 H CYS A 5 -14.221 1.516 1.730 1.00 0.00 H new ATOM 0 HA CYS A 5 -15.993 1.919 -0.564 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -14.734 -0.607 0.572 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -15.545 -0.457 -0.975 1.00 0.00 H new ATOM 0 HG CYS A 5 -12.764 -0.572 -1.449 1.00 0.00 H new ATOM 64 N TRP A 6 -17.055 1.074 2.272 1.00 0.00 N ATOM 65 CA TRP A 6 -18.197 0.692 3.103 1.00 0.00 C ATOM 66 C TRP A 6 -18.323 -0.821 3.187 1.00 0.00 C ATOM 67 O TRP A 6 -19.427 -1.368 3.227 1.00 0.00 O ATOM 68 CB TRP A 6 -19.499 1.308 2.581 1.00 0.00 C ATOM 69 CG TRP A 6 -19.506 2.803 2.608 1.00 0.00 C ATOM 70 CD1 TRP A 6 -19.324 3.639 1.548 1.00 0.00 C ATOM 71 CD2 TRP A 6 -19.701 3.639 3.754 1.00 0.00 C ATOM 72 NE1 TRP A 6 -19.401 4.944 1.961 1.00 0.00 N ATOM 73 CE2 TRP A 6 -19.629 4.972 3.311 1.00 0.00 C ATOM 74 CE3 TRP A 6 -19.931 3.391 5.109 1.00 0.00 C ATOM 75 CZ2 TRP A 6 -19.778 6.052 4.176 1.00 0.00 C ATOM 76 CZ3 TRP A 6 -20.079 4.464 5.966 1.00 0.00 C ATOM 77 CH2 TRP A 6 -20.002 5.780 5.497 1.00 0.00 C ATOM 0 H TRP A 6 -16.319 1.560 2.784 1.00 0.00 H new ATOM 0 HA TRP A 6 -18.018 1.082 4.105 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -19.667 0.970 1.558 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -20.332 0.938 3.179 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -19.145 3.321 0.532 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -19.304 5.762 1.360 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -19.992 2.379 5.480 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -19.719 7.069 3.817 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -20.257 4.284 7.016 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -20.122 6.597 6.193 1.00 0.00 H new ATOM 88 N GLY A 7 -17.183 -1.492 3.220 1.00 0.00 N ATOM 89 CA GLY A 7 -17.175 -2.933 3.316 1.00 0.00 C ATOM 90 C GLY A 7 -16.551 -3.399 4.611 1.00 0.00 C ATOM 91 O GLY A 7 -15.617 -2.763 5.106 1.00 0.00 O ATOM 0 H GLY A 7 -16.260 -1.061 3.182 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -18.196 -3.309 3.247 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -16.624 -3.352 2.474 1.00 0.00 H new ATOM 95 N PRO A 8 -17.069 -4.482 5.212 1.00 0.00 N ATOM 96 CA PRO A 8 -16.482 -5.075 6.418 1.00 0.00 C ATOM 97 C PRO A 8 -15.014 -5.436 6.217 1.00 0.00 C ATOM 98 O PRO A 8 -14.180 -5.201 7.093 1.00 0.00 O ATOM 99 CB PRO A 8 -17.320 -6.335 6.644 1.00 0.00 C ATOM 100 CG PRO A 8 -18.618 -6.049 5.977 1.00 0.00 C ATOM 101 CD PRO A 8 -18.288 -5.195 4.786 1.00 0.00 C ATOM 0 HA PRO A 8 -16.497 -4.387 7.264 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -16.839 -7.213 6.214 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -17.456 -6.535 7.707 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -19.112 -6.971 5.672 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -19.299 -5.531 6.653 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -18.112 -5.797 3.895 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -19.097 -4.504 4.549 1.00 0.00 H new ATOM 109 N CYS A 9 -14.705 -5.991 5.056 1.00 0.00 N ATOM 110 CA CYS A 9 -13.335 -6.317 4.701 1.00 0.00 C ATOM 111 C CYS A 9 -13.120 -6.084 3.207 1.00 0.00 C ATOM 112 O CYS A 9 -13.234 -7.007 2.400 1.00 0.00 O ATOM 113 CB CYS A 9 -13.018 -7.768 5.070 1.00 0.00 C ATOM 114 SG CYS A 9 -11.278 -8.222 4.873 1.00 0.00 S ATOM 0 H CYS A 9 -15.391 -6.226 4.339 1.00 0.00 H new ATOM 0 HA CYS A 9 -12.660 -5.669 5.260 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -13.311 -7.940 6.106 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -13.626 -8.429 4.453 1.00 0.00 H new ATOM 0 HG CYS A 9 -11.113 -9.466 5.212 1.00 0.00 H new ATOM 120 N PRO A 10 -12.830 -4.832 2.824 1.00 0.00 N ATOM 121 CA PRO A 10 -12.615 -4.456 1.425 1.00 0.00 C ATOM 122 C PRO A 10 -11.342 -5.073 0.857 1.00 0.00 C ATOM 123 O PRO A 10 -10.237 -4.801 1.334 1.00 0.00 O ATOM 124 CB PRO A 10 -12.494 -2.926 1.469 1.00 0.00 C ATOM 125 CG PRO A 10 -12.993 -2.528 2.815 1.00 0.00 C ATOM 126 CD PRO A 10 -12.688 -3.682 3.720 1.00 0.00 C ATOM 0 HA PRO A 10 -13.422 -4.808 0.782 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -11.461 -2.609 1.323 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -13.084 -2.462 0.678 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -12.502 -1.619 3.161 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -14.063 -2.322 2.790 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -11.684 -3.615 4.139 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -13.381 -3.734 4.560 1.00 0.00 H new ATOM 134 N THR A 11 -11.503 -5.889 -0.171 1.00 0.00 N ATOM 135 CA THR A 11 -10.384 -6.587 -0.776 1.00 0.00 C ATOM 136 C THR A 11 -9.774 -5.753 -1.897 1.00 0.00 C ATOM 137 O THR A 11 -8.550 -5.652 -2.021 1.00 0.00 O ATOM 138 CB THR A 11 -10.837 -7.949 -1.337 1.00 0.00 C ATOM 139 OG1 THR A 11 -11.620 -8.637 -0.351 1.00 0.00 O ATOM 140 CG2 THR A 11 -9.643 -8.809 -1.725 1.00 0.00 C ATOM 0 H THR A 11 -12.405 -6.084 -0.606 1.00 0.00 H new ATOM 0 HA THR A 11 -9.632 -6.750 -0.004 1.00 0.00 H new ATOM 0 HB THR A 11 -11.435 -7.769 -2.230 1.00 0.00 H new ATOM 0 HG1 THR A 11 -11.909 -9.502 -0.709 1.00 0.00 H new ATOM 0 HG21 THR A 11 -9.994 -9.763 -2.117 1.00 0.00 H new ATOM 0 HG22 THR A 11 -9.058 -8.296 -2.488 1.00 0.00 H new ATOM 0 HG23 THR A 11 -9.020 -8.984 -0.848 1.00 0.00 H new ATOM 148 N ALA A 12 -10.638 -5.122 -2.685 1.00 0.00 N ATOM 149 CA ALA A 12 -10.201 -4.313 -3.815 1.00 0.00 C ATOM 150 C ALA A 12 -9.375 -3.125 -3.338 1.00 0.00 C ATOM 151 O ALA A 12 -8.409 -2.725 -3.989 1.00 0.00 O ATOM 152 CB ALA A 12 -11.400 -3.845 -4.628 1.00 0.00 C ATOM 0 H ALA A 12 -11.650 -5.156 -2.560 1.00 0.00 H new ATOM 0 HA ALA A 12 -9.570 -4.928 -4.457 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -11.057 -3.242 -5.468 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -11.946 -4.711 -5.002 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -12.057 -3.247 -3.996 1.00 0.00 H new ATOM 158 N PHE A 13 -9.755 -2.584 -2.187 1.00 0.00 N ATOM 159 CA PHE A 13 -9.031 -1.484 -1.565 1.00 0.00 C ATOM 160 C PHE A 13 -7.591 -1.886 -1.260 1.00 0.00 C ATOM 161 O PHE A 13 -6.664 -1.103 -1.456 1.00 0.00 O ATOM 162 CB PHE A 13 -9.740 -1.052 -0.279 1.00 0.00 C ATOM 163 CG PHE A 13 -9.050 0.058 0.457 1.00 0.00 C ATOM 164 CD1 PHE A 13 -9.181 1.370 0.037 1.00 0.00 C ATOM 165 CD2 PHE A 13 -8.271 -0.211 1.571 1.00 0.00 C ATOM 166 CE1 PHE A 13 -8.549 2.394 0.712 1.00 0.00 C ATOM 167 CE2 PHE A 13 -7.636 0.808 2.250 1.00 0.00 C ATOM 168 CZ PHE A 13 -7.775 2.113 1.821 1.00 0.00 C ATOM 0 H PHE A 13 -10.571 -2.895 -1.660 1.00 0.00 H new ATOM 0 HA PHE A 13 -9.012 -0.646 -2.262 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -10.754 -0.736 -0.524 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -9.826 -1.914 0.383 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -9.785 1.595 -0.829 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -8.160 -1.230 1.911 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.659 3.414 0.374 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -7.031 0.585 3.116 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.279 2.913 2.352 1.00 0.00 H new ATOM 178 N ARG A 14 -7.410 -3.118 -0.804 1.00 0.00 N ATOM 179 CA ARG A 14 -6.091 -3.607 -0.426 1.00 0.00 C ATOM 180 C ARG A 14 -5.248 -3.883 -1.663 1.00 0.00 C ATOM 181 O ARG A 14 -4.025 -3.753 -1.634 1.00 0.00 O ATOM 182 CB ARG A 14 -6.208 -4.873 0.425 1.00 0.00 C ATOM 183 CG ARG A 14 -6.935 -4.666 1.747 1.00 0.00 C ATOM 184 CD ARG A 14 -6.230 -3.645 2.631 1.00 0.00 C ATOM 185 NE ARG A 14 -6.933 -3.443 3.898 1.00 0.00 N ATOM 186 CZ ARG A 14 -6.602 -2.511 4.796 1.00 0.00 C ATOM 187 NH1 ARG A 14 -5.563 -1.709 4.580 1.00 0.00 N ATOM 188 NH2 ARG A 14 -7.306 -2.389 5.917 1.00 0.00 N ATOM 0 H ARG A 14 -8.161 -3.798 -0.687 1.00 0.00 H new ATOM 0 HA ARG A 14 -5.600 -2.835 0.166 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -6.731 -5.638 -0.150 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.208 -5.255 0.628 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -7.955 -4.334 1.552 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -7.005 -5.617 2.275 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -5.212 -3.979 2.830 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -6.156 -2.695 2.101 1.00 0.00 H new ATOM 0 HE ARG A 14 -7.724 -4.051 4.109 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -5.015 -1.804 3.725 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -5.315 -0.999 5.269 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -8.099 -3.007 6.091 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -7.054 -1.678 6.603 1.00 0.00 H new ATOM 202 N GLN A 15 -5.913 -4.253 -2.749 1.00 0.00 N ATOM 203 CA GLN A 15 -5.236 -4.516 -4.012 1.00 0.00 C ATOM 204 C GLN A 15 -4.754 -3.212 -4.635 1.00 0.00 C ATOM 205 O GLN A 15 -3.761 -3.182 -5.361 1.00 0.00 O ATOM 206 CB GLN A 15 -6.169 -5.244 -4.982 1.00 0.00 C ATOM 207 CG GLN A 15 -6.628 -6.609 -4.491 1.00 0.00 C ATOM 208 CD GLN A 15 -7.586 -7.288 -5.452 1.00 0.00 C ATOM 209 OE1 GLN A 15 -8.464 -8.045 -5.038 1.00 0.00 O ATOM 210 NE2 GLN A 15 -7.421 -7.032 -6.741 1.00 0.00 N ATOM 0 H GLN A 15 -6.925 -4.378 -2.781 1.00 0.00 H new ATOM 0 HA GLN A 15 -4.375 -5.153 -3.812 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -7.045 -4.621 -5.164 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -5.660 -5.365 -5.938 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -5.758 -7.248 -4.341 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -7.112 -6.497 -3.521 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -6.681 -6.399 -7.045 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -8.034 -7.468 -7.430 1.00 0.00 H new ATOM 219 N ILE A 16 -5.469 -2.136 -4.346 1.00 0.00 N ATOM 220 CA ILE A 16 -5.091 -0.819 -4.826 1.00 0.00 C ATOM 221 C ILE A 16 -4.047 -0.210 -3.899 1.00 0.00 C ATOM 222 O ILE A 16 -3.003 0.270 -4.347 1.00 0.00 O ATOM 223 CB ILE A 16 -6.317 0.117 -4.923 1.00 0.00 C ATOM 224 CG1 ILE A 16 -7.341 -0.453 -5.909 1.00 0.00 C ATOM 225 CG2 ILE A 16 -5.892 1.519 -5.342 1.00 0.00 C ATOM 226 CD1 ILE A 16 -8.602 0.376 -6.027 1.00 0.00 C ATOM 0 H ILE A 16 -6.317 -2.151 -3.779 1.00 0.00 H new ATOM 0 HA ILE A 16 -4.671 -0.931 -5.826 1.00 0.00 H new ATOM 0 HB ILE A 16 -6.781 0.183 -3.939 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -6.878 -0.535 -6.892 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -7.609 -1.463 -5.597 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -6.770 2.162 -5.404 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -5.197 1.924 -4.606 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -5.404 1.476 -6.316 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -9.279 -0.091 -6.743 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -9.089 0.437 -5.054 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -8.347 1.379 -6.369 1.00 0.00 H new ATOM 238 N GLY A 17 -4.326 -0.257 -2.602 1.00 0.00 N ATOM 239 CA GLY A 17 -3.406 0.276 -1.618 1.00 0.00 C ATOM 240 C GLY A 17 -2.278 -0.686 -1.318 1.00 0.00 C ATOM 241 O GLY A 17 -2.271 -1.346 -0.279 1.00 0.00 O ATOM 0 H GLY A 17 -5.180 -0.658 -2.213 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -2.993 1.217 -1.980 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -3.947 0.498 -0.698 1.00 0.00 H new ATOM 245 N ASN A 18 -1.335 -0.779 -2.241 1.00 0.00 N ATOM 246 CA ASN A 18 -0.190 -1.661 -2.086 1.00 0.00 C ATOM 247 C ASN A 18 1.053 -1.025 -2.687 1.00 0.00 C ATOM 248 O ASN A 18 1.102 -0.739 -3.883 1.00 0.00 O ATOM 249 CB ASN A 18 -0.461 -3.012 -2.749 1.00 0.00 C ATOM 250 CG ASN A 18 0.735 -3.947 -2.682 1.00 0.00 C ATOM 251 OD1 ASN A 18 1.552 -3.869 -1.764 1.00 0.00 O ATOM 252 ND2 ASN A 18 0.849 -4.839 -3.653 1.00 0.00 N ATOM 0 H ASN A 18 -1.341 -0.249 -3.113 1.00 0.00 H new ATOM 0 HA ASN A 18 -0.022 -1.822 -1.021 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -1.315 -3.485 -2.264 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -0.734 -2.852 -3.792 1.00 0.00 H new ATOM 0 HD21 ASN A 18 1.633 -5.491 -3.657 1.00 0.00 H new ATOM 0 HD22 ASN A 18 0.153 -4.874 -4.397 1.00 0.00 H new ATOM 259 N CYS A 19 2.046 -0.792 -1.850 1.00 0.00 N ATOM 260 CA CYS A 19 3.296 -0.204 -2.292 1.00 0.00 C ATOM 261 C CYS A 19 4.465 -1.111 -1.927 1.00 0.00 C ATOM 262 O CYS A 19 5.537 -0.649 -1.529 1.00 0.00 O ATOM 263 CB CYS A 19 3.463 1.182 -1.674 1.00 0.00 C ATOM 264 SG CYS A 19 3.090 1.248 0.094 1.00 0.00 S ATOM 0 H CYS A 19 2.010 -1.003 -0.853 1.00 0.00 H new ATOM 0 HA CYS A 19 3.279 -0.098 -3.377 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.488 1.518 -1.832 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.814 1.883 -2.198 1.00 0.00 H new ATOM 0 HG CYS A 19 3.262 2.461 0.529 1.00 0.00 H new ATOM 270 N GLY A 20 4.247 -2.411 -2.081 1.00 0.00 N ATOM 271 CA GLY A 20 5.261 -3.389 -1.736 1.00 0.00 C ATOM 272 C GLY A 20 6.368 -3.480 -2.770 1.00 0.00 C ATOM 273 O GLY A 20 7.370 -4.166 -2.561 1.00 0.00 O ATOM 0 H GLY A 20 3.379 -2.808 -2.441 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.694 -3.131 -0.769 1.00 0.00 H new ATOM 0 HA3 GLY A 20 4.793 -4.367 -1.625 1.00 0.00 H new ATOM 277 N ARG A 21 6.194 -2.788 -3.888 1.00 0.00 N ATOM 278 CA ARG A 21 7.212 -2.756 -4.932 1.00 0.00 C ATOM 279 C ARG A 21 8.301 -1.744 -4.588 1.00 0.00 C ATOM 280 O ARG A 21 9.194 -1.469 -5.392 1.00 0.00 O ATOM 281 CB ARG A 21 6.595 -2.425 -6.293 1.00 0.00 C ATOM 282 CG ARG A 21 6.022 -1.022 -6.393 1.00 0.00 C ATOM 283 CD ARG A 21 5.549 -0.725 -7.807 1.00 0.00 C ATOM 284 NE ARG A 21 6.643 -0.792 -8.778 1.00 0.00 N ATOM 285 CZ ARG A 21 6.497 -1.201 -10.040 1.00 0.00 C ATOM 286 NH1 ARG A 21 5.310 -1.598 -10.482 1.00 0.00 N ATOM 287 NH2 ARG A 21 7.541 -1.224 -10.858 1.00 0.00 N ATOM 0 H ARG A 21 5.358 -2.241 -4.096 1.00 0.00 H new ATOM 0 HA ARG A 21 7.660 -3.748 -4.992 1.00 0.00 H new ATOM 0 HB2 ARG A 21 7.355 -2.551 -7.064 1.00 0.00 H new ATOM 0 HB3 ARG A 21 5.804 -3.144 -6.505 1.00 0.00 H new ATOM 0 HG2 ARG A 21 5.190 -0.915 -5.697 1.00 0.00 H new ATOM 0 HG3 ARG A 21 6.779 -0.295 -6.099 1.00 0.00 H new ATOM 0 HD2 ARG A 21 4.772 -1.437 -8.086 1.00 0.00 H new ATOM 0 HD3 ARG A 21 5.098 0.267 -7.837 1.00 0.00 H new ATOM 0 HE ARG A 21 7.574 -0.509 -8.471 1.00 0.00 H new ATOM 0 HH11 ARG A 21 4.504 -1.591 -9.856 1.00 0.00 H new ATOM 0 HH12 ARG A 21 5.203 -1.910 -11.447 1.00 0.00 H new ATOM 0 HH21 ARG A 21 8.458 -0.929 -10.523 1.00 0.00 H new ATOM 0 HH22 ARG A 21 7.427 -1.537 -11.822 1.00 0.00 H new ATOM 301 N PHE A 22 8.222 -1.202 -3.384 1.00 0.00 N ATOM 302 CA PHE A 22 9.205 -0.252 -2.901 1.00 0.00 C ATOM 303 C PHE A 22 10.350 -1.011 -2.246 1.00 0.00 C ATOM 304 O PHE A 22 10.135 -2.050 -1.618 1.00 0.00 O ATOM 305 CB PHE A 22 8.550 0.704 -1.902 1.00 0.00 C ATOM 306 CG PHE A 22 9.422 1.848 -1.481 1.00 0.00 C ATOM 307 CD1 PHE A 22 9.619 2.929 -2.324 1.00 0.00 C ATOM 308 CD2 PHE A 22 10.034 1.849 -0.240 1.00 0.00 C ATOM 309 CE1 PHE A 22 10.412 3.989 -1.936 1.00 0.00 C ATOM 310 CE2 PHE A 22 10.830 2.905 0.152 1.00 0.00 C ATOM 311 CZ PHE A 22 11.019 3.977 -0.697 1.00 0.00 C ATOM 0 H PHE A 22 7.477 -1.408 -2.718 1.00 0.00 H new ATOM 0 HA PHE A 22 9.597 0.334 -3.732 1.00 0.00 H new ATOM 0 HB2 PHE A 22 7.636 1.102 -2.343 1.00 0.00 H new ATOM 0 HB3 PHE A 22 8.257 0.141 -1.016 1.00 0.00 H new ATOM 0 HD1 PHE A 22 9.147 2.942 -3.295 1.00 0.00 H new ATOM 0 HD2 PHE A 22 9.887 1.014 0.429 1.00 0.00 H new ATOM 0 HE1 PHE A 22 10.558 4.827 -2.601 1.00 0.00 H new ATOM 0 HE2 PHE A 22 11.305 2.893 1.122 1.00 0.00 H new ATOM 0 HZ PHE A 22 11.641 4.805 -0.392 1.00 0.00 H new ATOM 321 N ARG A 23 11.567 -0.522 -2.415 1.00 0.00 N ATOM 322 CA ARG A 23 12.726 -1.204 -1.869 1.00 0.00 C ATOM 323 C ARG A 23 13.144 -0.582 -0.546 1.00 0.00 C ATOM 324 O ARG A 23 13.828 0.443 -0.509 1.00 0.00 O ATOM 325 CB ARG A 23 13.885 -1.186 -2.867 1.00 0.00 C ATOM 326 CG ARG A 23 13.602 -1.918 -4.177 1.00 0.00 C ATOM 327 CD ARG A 23 13.332 -3.408 -3.968 1.00 0.00 C ATOM 328 NE ARG A 23 12.035 -3.662 -3.330 1.00 0.00 N ATOM 329 CZ ARG A 23 11.563 -4.876 -3.046 1.00 0.00 C ATOM 330 NH1 ARG A 23 12.267 -5.957 -3.356 1.00 0.00 N ATOM 331 NH2 ARG A 23 10.382 -5.006 -2.449 1.00 0.00 N ATOM 0 H ARG A 23 11.776 0.338 -2.922 1.00 0.00 H new ATOM 0 HA ARG A 23 12.453 -2.243 -1.684 1.00 0.00 H new ATOM 0 HB2 ARG A 23 14.139 -0.150 -3.092 1.00 0.00 H new ATOM 0 HB3 ARG A 23 14.760 -1.634 -2.397 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.742 -1.461 -4.666 1.00 0.00 H new ATOM 0 HG3 ARG A 23 14.452 -1.797 -4.848 1.00 0.00 H new ATOM 0 HD2 ARG A 23 13.365 -3.918 -4.931 1.00 0.00 H new ATOM 0 HD3 ARG A 23 14.125 -3.835 -3.354 1.00 0.00 H new ATOM 0 HE ARG A 23 11.457 -2.857 -3.088 1.00 0.00 H new ATOM 0 HH11 ARG A 23 13.174 -5.861 -3.814 1.00 0.00 H new ATOM 0 HH12 ARG A 23 11.902 -6.884 -3.137 1.00 0.00 H new ATOM 0 HH21 ARG A 23 9.838 -4.177 -2.209 1.00 0.00 H new ATOM 0 HH22 ARG A 23 10.020 -5.934 -2.231 1.00 0.00 H new ATOM 345 N VAL A 24 12.729 -1.224 0.537 1.00 0.00 N ATOM 346 CA VAL A 24 12.988 -0.735 1.884 1.00 0.00 C ATOM 347 C VAL A 24 14.486 -0.708 2.176 1.00 0.00 C ATOM 348 O VAL A 24 15.006 0.272 2.706 1.00 0.00 O ATOM 349 CB VAL A 24 12.275 -1.608 2.941 1.00 0.00 C ATOM 350 CG1 VAL A 24 12.543 -1.094 4.346 1.00 0.00 C ATOM 351 CG2 VAL A 24 10.778 -1.667 2.673 1.00 0.00 C ATOM 0 H VAL A 24 12.204 -2.098 0.507 1.00 0.00 H new ATOM 0 HA VAL A 24 12.595 0.280 1.941 1.00 0.00 H new ATOM 0 HB VAL A 24 12.679 -2.618 2.866 1.00 0.00 H new ATOM 0 HG11 VAL A 24 12.029 -1.727 5.069 1.00 0.00 H new ATOM 0 HG12 VAL A 24 13.615 -1.115 4.543 1.00 0.00 H new ATOM 0 HG13 VAL A 24 12.177 -0.071 4.435 1.00 0.00 H new ATOM 0 HG21 VAL A 24 10.297 -2.287 3.430 1.00 0.00 H new ATOM 0 HG22 VAL A 24 10.362 -0.660 2.711 1.00 0.00 H new ATOM 0 HG23 VAL A 24 10.602 -2.096 1.687 1.00 0.00 H new ATOM 361 N ARG A 25 15.177 -1.779 1.803 1.00 0.00 N ATOM 362 CA ARG A 25 16.612 -1.890 2.042 1.00 0.00 C ATOM 363 C ARG A 25 17.375 -0.802 1.295 1.00 0.00 C ATOM 364 O ARG A 25 18.254 -0.148 1.855 1.00 0.00 O ATOM 365 CB ARG A 25 17.120 -3.269 1.613 1.00 0.00 C ATOM 366 CG ARG A 25 16.663 -4.408 2.513 1.00 0.00 C ATOM 367 CD ARG A 25 17.279 -4.295 3.900 1.00 0.00 C ATOM 368 NE ARG A 25 16.903 -5.407 4.773 1.00 0.00 N ATOM 369 CZ ARG A 25 17.636 -5.815 5.808 1.00 0.00 C ATOM 370 NH1 ARG A 25 18.796 -5.227 6.078 1.00 0.00 N ATOM 371 NH2 ARG A 25 17.211 -6.814 6.568 1.00 0.00 N ATOM 0 H ARG A 25 14.766 -2.585 1.333 1.00 0.00 H new ATOM 0 HA ARG A 25 16.785 -1.763 3.111 1.00 0.00 H new ATOM 0 HB2 ARG A 25 16.784 -3.467 0.595 1.00 0.00 H new ATOM 0 HB3 ARG A 25 18.210 -3.252 1.591 1.00 0.00 H new ATOM 0 HG2 ARG A 25 15.576 -4.398 2.593 1.00 0.00 H new ATOM 0 HG3 ARG A 25 16.941 -5.362 2.066 1.00 0.00 H new ATOM 0 HD2 ARG A 25 18.365 -4.259 3.810 1.00 0.00 H new ATOM 0 HD3 ARG A 25 16.966 -3.356 4.357 1.00 0.00 H new ATOM 0 HE ARG A 25 16.030 -5.898 4.578 1.00 0.00 H new ATOM 0 HH11 ARG A 25 19.128 -4.461 5.492 1.00 0.00 H new ATOM 0 HH12 ARG A 25 19.355 -5.542 6.871 1.00 0.00 H new ATOM 0 HH21 ARG A 25 16.323 -7.270 6.361 1.00 0.00 H new ATOM 0 HH22 ARG A 25 17.772 -7.126 7.360 1.00 0.00 H new ATOM 385 N CYS A 26 17.016 -0.601 0.035 1.00 0.00 N ATOM 386 CA CYS A 26 17.682 0.389 -0.802 1.00 0.00 C ATOM 387 C CYS A 26 17.442 1.804 -0.281 1.00 0.00 C ATOM 388 O CYS A 26 18.362 2.616 -0.229 1.00 0.00 O ATOM 389 CB CYS A 26 17.198 0.266 -2.246 1.00 0.00 C ATOM 390 SG CYS A 26 17.351 -1.404 -2.921 1.00 0.00 S ATOM 0 H CYS A 26 16.266 -1.111 -0.432 1.00 0.00 H new ATOM 0 HA CYS A 26 18.754 0.197 -0.768 1.00 0.00 H new ATOM 0 HB2 CYS A 26 16.154 0.576 -2.298 1.00 0.00 H new ATOM 0 HB3 CYS A 26 17.766 0.955 -2.871 1.00 0.00 H new ATOM 0 HG CYS A 26 16.917 -1.418 -4.146 1.00 0.00 H new ATOM 396 N CYS A 27 16.211 2.086 0.131 1.00 0.00 N ATOM 397 CA CYS A 27 15.856 3.414 0.629 1.00 0.00 C ATOM 398 C CYS A 27 16.407 3.632 2.037 1.00 0.00 C ATOM 399 O CYS A 27 16.477 4.762 2.527 1.00 0.00 O ATOM 400 CB CYS A 27 14.336 3.594 0.621 1.00 0.00 C ATOM 401 SG CYS A 27 13.778 5.265 1.035 1.00 0.00 S ATOM 0 H CYS A 27 15.442 1.416 0.131 1.00 0.00 H new ATOM 0 HA CYS A 27 16.303 4.157 -0.031 1.00 0.00 H new ATOM 0 HB2 CYS A 27 13.957 3.332 -0.367 1.00 0.00 H new ATOM 0 HB3 CYS A 27 13.896 2.891 1.328 1.00 0.00 H new ATOM 0 HG CYS A 27 14.623 5.813 1.857 1.00 0.00 H new ATOM 407 N ARG A 28 16.798 2.544 2.682 1.00 0.00 N ATOM 408 CA ARG A 28 17.370 2.607 4.017 1.00 0.00 C ATOM 409 C ARG A 28 18.832 3.034 3.943 1.00 0.00 C ATOM 410 O ARG A 28 19.334 3.748 4.812 1.00 0.00 O ATOM 411 CB ARG A 28 17.254 1.241 4.695 1.00 0.00 C ATOM 412 CG ARG A 28 17.643 1.237 6.161 1.00 0.00 C ATOM 413 CD ARG A 28 17.535 -0.160 6.746 1.00 0.00 C ATOM 414 NE ARG A 28 17.755 -0.173 8.188 1.00 0.00 N ATOM 415 CZ ARG A 28 18.304 -1.193 8.841 1.00 0.00 C ATOM 416 NH1 ARG A 28 18.752 -2.250 8.174 1.00 0.00 N ATOM 417 NH2 ARG A 28 18.419 -1.155 10.161 1.00 0.00 N ATOM 0 H ARG A 28 16.729 1.601 2.299 1.00 0.00 H new ATOM 0 HA ARG A 28 16.821 3.343 4.604 1.00 0.00 H new ATOM 0 HB2 ARG A 28 16.227 0.889 4.603 1.00 0.00 H new ATOM 0 HB3 ARG A 28 17.884 0.529 4.162 1.00 0.00 H new ATOM 0 HG2 ARG A 28 18.663 1.604 6.272 1.00 0.00 H new ATOM 0 HG3 ARG A 28 16.997 1.918 6.715 1.00 0.00 H new ATOM 0 HD2 ARG A 28 16.548 -0.568 6.527 1.00 0.00 H new ATOM 0 HD3 ARG A 28 18.264 -0.811 6.263 1.00 0.00 H new ATOM 0 HE ARG A 28 17.472 0.646 8.726 1.00 0.00 H new ATOM 0 HH11 ARG A 28 18.676 -2.281 7.157 1.00 0.00 H new ATOM 0 HH12 ARG A 28 19.173 -3.031 8.678 1.00 0.00 H new ATOM 0 HH21 ARG A 28 18.086 -0.342 10.679 1.00 0.00 H new ATOM 0 HH22 ARG A 28 18.841 -1.939 10.659 1.00 0.00 H new ATOM 431 N ILE A 29 19.509 2.592 2.893 1.00 0.00 N ATOM 432 CA ILE A 29 20.916 2.914 2.706 1.00 0.00 C ATOM 433 C ILE A 29 21.078 4.173 1.858 1.00 0.00 C ATOM 434 O ILE A 29 21.941 5.008 2.124 1.00 0.00 O ATOM 435 CB ILE A 29 21.684 1.744 2.045 1.00 0.00 C ATOM 436 CG1 ILE A 29 21.473 0.447 2.836 1.00 0.00 C ATOM 437 CG2 ILE A 29 23.171 2.065 1.943 1.00 0.00 C ATOM 438 CD1 ILE A 29 21.941 0.523 4.275 1.00 0.00 C ATOM 0 H ILE A 29 19.107 2.010 2.158 1.00 0.00 H new ATOM 0 HA ILE A 29 21.338 3.091 3.695 1.00 0.00 H new ATOM 0 HB ILE A 29 21.291 1.605 1.038 1.00 0.00 H new ATOM 0 HG12 ILE A 29 20.413 0.193 2.822 1.00 0.00 H new ATOM 0 HG13 ILE A 29 22.002 -0.363 2.334 1.00 0.00 H new ATOM 0 HG21 ILE A 29 23.692 1.230 1.476 1.00 0.00 H new ATOM 0 HG22 ILE A 29 23.309 2.962 1.340 1.00 0.00 H new ATOM 0 HG23 ILE A 29 23.576 2.233 2.941 1.00 0.00 H new ATOM 0 HD11 ILE A 29 21.758 -0.432 4.768 1.00 0.00 H new ATOM 0 HD12 ILE A 29 23.008 0.746 4.299 1.00 0.00 H new ATOM 0 HD13 ILE A 29 21.394 1.310 4.794 1.00 0.00 H new ATOM 450 N ARG A 30 20.247 4.307 0.836 1.00 0.00 N ATOM 451 CA ARG A 30 20.320 5.455 -0.056 1.00 0.00 C ATOM 452 C ARG A 30 19.166 6.408 0.224 1.00 0.00 C ATOM 453 O ARG A 30 19.318 7.284 1.099 1.00 0.00 O ATOM 454 CB ARG A 30 20.285 5.010 -1.524 1.00 0.00 C ATOM 455 CG ARG A 30 21.299 3.930 -1.872 1.00 0.00 C ATOM 456 CD ARG A 30 22.730 4.369 -1.583 1.00 0.00 C ATOM 457 NE ARG A 30 23.098 5.584 -2.313 1.00 0.00 N ATOM 458 CZ ARG A 30 24.325 5.835 -2.772 1.00 0.00 C ATOM 459 NH1 ARG A 30 25.294 4.940 -2.624 1.00 0.00 N ATOM 460 NH2 ARG A 30 24.578 6.981 -3.388 1.00 0.00 N ATOM 461 OXT ARG A 30 18.107 6.274 -0.430 1.00 0.00 O ATOM 0 H ARG A 30 19.515 3.636 0.603 1.00 0.00 H new ATOM 0 HA ARG A 30 21.264 5.969 0.126 1.00 0.00 H new ATOM 0 HB2 ARG A 30 19.285 4.643 -1.757 1.00 0.00 H new ATOM 0 HB3 ARG A 30 20.462 5.878 -2.159 1.00 0.00 H new ATOM 0 HG2 ARG A 30 21.076 3.028 -1.303 1.00 0.00 H new ATOM 0 HG3 ARG A 30 21.206 3.673 -2.927 1.00 0.00 H new ATOM 0 HD2 ARG A 30 22.845 4.542 -0.513 1.00 0.00 H new ATOM 0 HD3 ARG A 30 23.415 3.565 -1.852 1.00 0.00 H new ATOM 0 HE ARG A 30 22.372 6.281 -2.481 1.00 0.00 H new ATOM 0 HH11 ARG A 30 25.103 4.054 -2.157 1.00 0.00 H new ATOM 0 HH12 ARG A 30 26.230 5.139 -2.977 1.00 0.00 H new ATOM 0 HH21 ARG A 30 23.835 7.669 -3.510 1.00 0.00 H new ATOM 0 HH22 ARG A 30 25.516 7.175 -3.740 1.00 0.00 H new TER 475 ARG A 30