USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 234 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 Set 1.1: A 13 ASN : amide:sc= 0.598 K(o=1.5,f=-6.9!) USER MOD Set 1.2: A 15 THR OG1 : rot 81:sc= 0.888 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 MET CE :methyl -130:sc= 0 (180deg=-0.00863) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= 0.893 K(o=0.89,f=-7.1!) USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=-0.2) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=-0.27) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0.0548 K(o=0.055,f=-4!) USER MOD ----------------------------------------------------------------- ATOM 25 N LEU A 2 -9.185 -3.722 1.844 1.00 0.00 N ATOM 26 CA LEU A 2 -8.525 -3.588 0.533 1.00 0.00 C ATOM 27 C LEU A 2 -9.334 -4.297 -0.582 1.00 0.00 C ATOM 28 O LEU A 2 -10.142 -5.181 -0.273 1.00 0.00 O ATOM 29 CB LEU A 2 -7.096 -4.176 0.617 1.00 0.00 C ATOM 30 CG LEU A 2 -6.102 -3.454 1.550 1.00 0.00 C ATOM 31 CD1 LEU A 2 -4.836 -4.293 1.698 1.00 0.00 C ATOM 32 CD2 LEU A 2 -5.674 -2.095 1.009 1.00 0.00 C ATOM 0 HA LEU A 2 -8.472 -2.530 0.278 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -7.174 -5.214 0.941 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -6.673 -4.187 -0.388 1.00 0.00 H new ATOM 0 HG LEU A 2 -6.616 -3.315 2.501 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -4.135 -3.781 2.357 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -5.091 -5.264 2.123 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -4.377 -4.434 0.720 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -4.975 -1.630 1.704 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -5.191 -2.225 0.041 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -6.550 -1.457 0.895 1.00 0.00 H new ATOM 44 N PRO A 3 -9.129 -3.952 -1.872 1.00 0.00 N ATOM 45 CA PRO A 3 -9.764 -4.628 -3.010 1.00 0.00 C ATOM 46 C PRO A 3 -9.204 -6.056 -3.220 1.00 0.00 C ATOM 47 O PRO A 3 -8.172 -6.402 -2.631 1.00 0.00 O ATOM 48 CB PRO A 3 -9.524 -3.716 -4.226 1.00 0.00 C ATOM 49 CG PRO A 3 -8.923 -2.433 -3.658 1.00 0.00 C ATOM 50 CD PRO A 3 -8.264 -2.895 -2.368 1.00 0.00 C ATOM 0 HA PRO A 3 -10.831 -4.775 -2.841 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -8.847 -4.184 -4.941 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.455 -3.513 -4.755 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -8.200 -1.990 -4.343 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -9.688 -1.679 -3.471 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.254 -3.262 -2.548 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.183 -2.079 -1.650 1.00 0.00 H new ATOM 58 N PRO A 4 -9.834 -6.906 -4.057 1.00 0.00 N ATOM 59 CA PRO A 4 -9.411 -8.295 -4.250 1.00 0.00 C ATOM 60 C PRO A 4 -7.959 -8.420 -4.747 1.00 0.00 C ATOM 61 O PRO A 4 -7.527 -7.726 -5.672 1.00 0.00 O ATOM 62 CB PRO A 4 -10.418 -8.920 -5.221 1.00 0.00 C ATOM 63 CG PRO A 4 -11.019 -7.717 -5.945 1.00 0.00 C ATOM 64 CD PRO A 4 -11.003 -6.625 -4.878 1.00 0.00 C ATOM 0 HA PRO A 4 -9.407 -8.825 -3.298 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -9.932 -9.604 -5.917 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -11.181 -9.492 -4.693 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -10.429 -7.436 -6.818 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -12.030 -7.922 -6.296 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -10.938 -5.635 -5.330 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -11.916 -6.644 -4.282 1.00 0.00 H new ATOM 72 N GLY A 5 -7.204 -9.323 -4.115 1.00 0.00 N ATOM 73 CA GLY A 5 -5.791 -9.607 -4.398 1.00 0.00 C ATOM 74 C GLY A 5 -4.771 -8.685 -3.718 1.00 0.00 C ATOM 75 O GLY A 5 -3.604 -9.065 -3.612 1.00 0.00 O ATOM 0 H GLY A 5 -7.574 -9.901 -3.361 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.580 -10.633 -4.098 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.639 -9.552 -5.476 1.00 0.00 H new ATOM 79 N TRP A 6 -5.174 -7.506 -3.232 1.00 0.00 N ATOM 80 CA TRP A 6 -4.287 -6.560 -2.541 1.00 0.00 C ATOM 81 C TRP A 6 -3.984 -6.930 -1.081 1.00 0.00 C ATOM 82 O TRP A 6 -4.861 -7.385 -0.342 1.00 0.00 O ATOM 83 CB TRP A 6 -4.858 -5.142 -2.612 1.00 0.00 C ATOM 84 CG TRP A 6 -4.903 -4.498 -3.963 1.00 0.00 C ATOM 85 CD1 TRP A 6 -5.920 -4.624 -4.844 1.00 0.00 C ATOM 86 CD2 TRP A 6 -3.836 -3.818 -4.697 1.00 0.00 C ATOM 87 NE1 TRP A 6 -5.626 -3.936 -6.003 1.00 0.00 N ATOM 88 CE2 TRP A 6 -4.333 -3.466 -5.990 1.00 0.00 C ATOM 89 CE3 TRP A 6 -2.511 -3.430 -4.396 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -3.553 -2.794 -6.940 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -1.725 -2.731 -5.334 1.00 0.00 C ATOM 92 CH2 TRP A 6 -2.240 -2.419 -6.606 1.00 0.00 C ATOM 0 H TRP A 6 -6.136 -7.177 -3.308 1.00 0.00 H new ATOM 0 HA TRP A 6 -3.336 -6.611 -3.070 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.872 -5.164 -2.212 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.269 -4.505 -1.952 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -6.828 -5.181 -4.667 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -6.283 -3.794 -6.771 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -2.093 -3.673 -3.430 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -3.955 -2.567 -7.916 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.720 -2.433 -5.075 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -1.628 -1.893 -7.324 1.00 0.00 H new ATOM 103 N GLU A 7 -2.755 -6.658 -0.638 1.00 0.00 N ATOM 104 CA GLU A 7 -2.311 -6.739 0.760 1.00 0.00 C ATOM 105 C GLU A 7 -1.171 -5.733 1.032 1.00 0.00 C ATOM 106 O GLU A 7 -0.470 -5.307 0.107 1.00 0.00 O ATOM 107 CB GLU A 7 -1.900 -8.193 1.079 1.00 0.00 C ATOM 108 CG GLU A 7 -1.586 -8.496 2.554 1.00 0.00 C ATOM 109 CD GLU A 7 -2.725 -8.086 3.505 1.00 0.00 C ATOM 110 OE1 GLU A 7 -3.577 -8.937 3.852 1.00 0.00 O ATOM 111 OE2 GLU A 7 -2.779 -6.900 3.912 1.00 0.00 O ATOM 0 H GLU A 7 -2.009 -6.363 -1.268 1.00 0.00 H new ATOM 0 HA GLU A 7 -3.131 -6.465 1.424 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.702 -8.856 0.755 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.022 -8.441 0.483 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.391 -9.562 2.667 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.674 -7.973 2.841 1.00 0.00 H new ATOM 118 N LYS A 8 -0.965 -5.345 2.297 1.00 0.00 N ATOM 119 CA LYS A 8 0.200 -4.551 2.727 1.00 0.00 C ATOM 120 C LYS A 8 1.533 -5.279 2.529 1.00 0.00 C ATOM 121 O LYS A 8 1.635 -6.501 2.680 1.00 0.00 O ATOM 122 CB LYS A 8 0.051 -4.047 4.171 1.00 0.00 C ATOM 123 CG LYS A 8 -0.876 -2.825 4.217 1.00 0.00 C ATOM 124 CD LYS A 8 -1.083 -2.283 5.638 1.00 0.00 C ATOM 125 CE LYS A 8 0.181 -1.598 6.176 1.00 0.00 C ATOM 126 NZ LYS A 8 -0.032 -1.061 7.545 1.00 0.00 N ATOM 0 H LYS A 8 -1.604 -5.573 3.058 1.00 0.00 H new ATOM 0 HA LYS A 8 0.222 -3.682 2.070 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.351 -4.841 4.800 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.029 -3.785 4.574 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.460 -2.036 3.590 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.843 -3.093 3.792 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.910 -1.573 5.639 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.364 -3.101 6.302 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.006 -2.311 6.188 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.470 -0.788 5.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.841 -0.605 7.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.803 -0.363 7.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.284 -1.839 8.188 1.00 0.00 H new ATOM 140 N ARG A 9 2.557 -4.498 2.193 1.00 0.00 N ATOM 141 CA ARG A 9 3.913 -4.928 1.813 1.00 0.00 C ATOM 142 C ARG A 9 4.946 -3.932 2.361 1.00 0.00 C ATOM 143 O ARG A 9 4.586 -2.816 2.743 1.00 0.00 O ATOM 144 CB ARG A 9 3.952 -5.016 0.273 1.00 0.00 C ATOM 145 CG ARG A 9 4.793 -6.171 -0.290 1.00 0.00 C ATOM 146 CD ARG A 9 4.163 -7.538 0.009 1.00 0.00 C ATOM 147 NE ARG A 9 4.817 -8.609 -0.769 1.00 0.00 N ATOM 148 CZ ARG A 9 4.332 -9.815 -1.010 1.00 0.00 C ATOM 149 NH1 ARG A 9 4.989 -10.647 -1.765 1.00 0.00 N ATOM 150 NH2 ARG A 9 3.198 -10.222 -0.511 1.00 0.00 N ATOM 0 H ARG A 9 2.463 -3.483 2.176 1.00 0.00 H new ATOM 0 HA ARG A 9 4.159 -5.902 2.236 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.931 -5.116 -0.096 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.342 -4.077 -0.120 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.901 -6.049 -1.368 1.00 0.00 H new ATOM 0 HG3 ARG A 9 5.795 -6.132 0.137 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.247 -7.755 1.074 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.099 -7.511 -0.228 1.00 0.00 H new ATOM 0 HE ARG A 9 5.735 -8.397 -1.160 1.00 0.00 H new ATOM 0 HH11 ARG A 9 5.882 -10.369 -2.173 1.00 0.00 H new ATOM 0 HH12 ARG A 9 4.611 -11.577 -1.948 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.653 -9.602 0.088 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.856 -11.160 -0.720 1.00 0.00 H new ATOM 164 N MET A 10 6.227 -4.307 2.405 1.00 0.00 N ATOM 165 CA MET A 10 7.278 -3.456 2.984 1.00 0.00 C ATOM 166 C MET A 10 8.670 -3.757 2.407 1.00 0.00 C ATOM 167 O MET A 10 9.062 -4.917 2.249 1.00 0.00 O ATOM 168 CB MET A 10 7.279 -3.604 4.518 1.00 0.00 C ATOM 169 CG MET A 10 8.123 -2.528 5.215 1.00 0.00 C ATOM 170 SD MET A 10 8.251 -2.693 7.017 1.00 0.00 S ATOM 171 CE MET A 10 9.426 -4.072 7.125 1.00 0.00 C ATOM 0 H MET A 10 6.566 -5.199 2.045 1.00 0.00 H new ATOM 0 HA MET A 10 7.050 -2.424 2.716 1.00 0.00 H new ATOM 0 HB2 MET A 10 6.254 -3.551 4.885 1.00 0.00 H new ATOM 0 HB3 MET A 10 7.662 -4.589 4.784 1.00 0.00 H new ATOM 0 HG2 MET A 10 9.128 -2.547 4.792 1.00 0.00 H new ATOM 0 HG3 MET A 10 7.699 -1.551 4.985 1.00 0.00 H new ATOM 0 HE1 MET A 10 9.034 -4.832 7.802 1.00 0.00 H new ATOM 0 HE2 MET A 10 9.569 -4.506 6.136 1.00 0.00 H new ATOM 0 HE3 MET A 10 10.381 -3.707 7.503 1.00 0.00 H new ATOM 181 N PHE A 11 9.416 -2.695 2.101 1.00 0.00 N ATOM 182 CA PHE A 11 10.812 -2.720 1.661 1.00 0.00 C ATOM 183 C PHE A 11 11.839 -3.030 2.765 1.00 0.00 C ATOM 184 O PHE A 11 11.564 -2.832 3.953 1.00 0.00 O ATOM 185 CB PHE A 11 11.143 -1.404 0.940 1.00 0.00 C ATOM 186 CG PHE A 11 10.438 -1.201 -0.388 1.00 0.00 C ATOM 187 CD1 PHE A 11 9.386 -0.270 -0.490 1.00 0.00 C ATOM 188 CD2 PHE A 11 10.843 -1.917 -1.531 1.00 0.00 C ATOM 189 CE1 PHE A 11 8.757 -0.041 -1.725 1.00 0.00 C ATOM 190 CE2 PHE A 11 10.206 -1.695 -2.766 1.00 0.00 C ATOM 191 CZ PHE A 11 9.165 -0.754 -2.865 1.00 0.00 C ATOM 0 H PHE A 11 9.045 -1.747 2.156 1.00 0.00 H new ATOM 0 HA PHE A 11 10.901 -3.562 0.974 1.00 0.00 H new ATOM 0 HB2 PHE A 11 10.889 -0.573 1.599 1.00 0.00 H new ATOM 0 HB3 PHE A 11 12.219 -1.361 0.772 1.00 0.00 H new ATOM 0 HD1 PHE A 11 9.061 0.271 0.386 1.00 0.00 H new ATOM 0 HD2 PHE A 11 11.644 -2.638 -1.460 1.00 0.00 H new ATOM 0 HE1 PHE A 11 7.959 0.683 -1.798 1.00 0.00 H new ATOM 0 HE2 PHE A 11 10.517 -2.248 -3.640 1.00 0.00 H new ATOM 0 HZ PHE A 11 8.681 -0.580 -3.815 1.00 0.00 H new ATOM 201 N ALA A 12 13.053 -3.449 2.390 1.00 0.00 N ATOM 202 CA ALA A 12 14.141 -3.761 3.329 1.00 0.00 C ATOM 203 C ALA A 12 14.609 -2.555 4.182 1.00 0.00 C ATOM 204 O ALA A 12 15.153 -2.741 5.274 1.00 0.00 O ATOM 205 CB ALA A 12 15.304 -4.346 2.519 1.00 0.00 C ATOM 0 H ALA A 12 13.313 -3.583 1.413 1.00 0.00 H new ATOM 0 HA ALA A 12 13.763 -4.479 4.056 1.00 0.00 H new ATOM 0 HB1 ALA A 12 16.129 -4.588 3.189 1.00 0.00 H new ATOM 0 HB2 ALA A 12 14.973 -5.251 2.009 1.00 0.00 H new ATOM 0 HB3 ALA A 12 15.638 -3.615 1.782 1.00 0.00 H new ATOM 211 N ASN A 13 14.374 -1.322 3.711 1.00 0.00 N ATOM 212 CA ASN A 13 14.638 -0.072 4.441 1.00 0.00 C ATOM 213 C ASN A 13 13.538 0.316 5.465 1.00 0.00 C ATOM 214 O ASN A 13 13.678 1.328 6.156 1.00 0.00 O ATOM 215 CB ASN A 13 14.898 1.059 3.418 1.00 0.00 C ATOM 216 CG ASN A 13 13.719 1.363 2.506 1.00 0.00 C ATOM 217 OD1 ASN A 13 12.585 0.986 2.796 1.00 0.00 O ATOM 218 ND2 ASN A 13 13.959 2.073 1.415 1.00 0.00 N ATOM 0 H ASN A 13 13.983 -1.161 2.783 1.00 0.00 H new ATOM 0 HA ASN A 13 15.525 -0.234 5.054 1.00 0.00 H new ATOM 0 HB2 ASN A 13 15.167 1.966 3.958 1.00 0.00 H new ATOM 0 HB3 ASN A 13 15.756 0.787 2.804 1.00 0.00 H new ATOM 0 HD21 ASN A 13 13.193 2.321 0.789 1.00 0.00 H new ATOM 0 HD22 ASN A 13 14.910 2.372 1.200 1.00 0.00 H new ATOM 224 N GLY A 14 12.443 -0.451 5.560 1.00 0.00 N ATOM 225 CA GLY A 14 11.306 -0.177 6.451 1.00 0.00 C ATOM 226 C GLY A 14 10.200 0.714 5.861 1.00 0.00 C ATOM 227 O GLY A 14 9.419 1.293 6.619 1.00 0.00 O ATOM 0 H GLY A 14 12.320 -1.299 5.007 1.00 0.00 H new ATOM 0 HA2 GLY A 14 10.863 -1.127 6.748 1.00 0.00 H new ATOM 0 HA3 GLY A 14 11.684 0.296 7.358 1.00 0.00 H new ATOM 231 N THR A 15 10.106 0.830 4.531 1.00 0.00 N ATOM 232 CA THR A 15 9.084 1.635 3.832 1.00 0.00 C ATOM 233 C THR A 15 7.893 0.761 3.442 1.00 0.00 C ATOM 234 O THR A 15 8.070 -0.257 2.774 1.00 0.00 O ATOM 235 CB THR A 15 9.678 2.259 2.558 1.00 0.00 C ATOM 236 OG1 THR A 15 10.789 3.065 2.870 1.00 0.00 O ATOM 237 CG2 THR A 15 8.684 3.105 1.771 1.00 0.00 C ATOM 0 H THR A 15 10.748 0.360 3.894 1.00 0.00 H new ATOM 0 HA THR A 15 8.753 2.423 4.508 1.00 0.00 H new ATOM 0 HB THR A 15 9.969 1.414 1.934 1.00 0.00 H new ATOM 0 HG1 THR A 15 11.582 2.500 2.982 1.00 0.00 H new ATOM 0 HG21 THR A 15 9.173 3.512 0.886 1.00 0.00 H new ATOM 0 HG22 THR A 15 7.840 2.486 1.466 1.00 0.00 H new ATOM 0 HG23 THR A 15 8.327 3.923 2.397 1.00 0.00 H new ATOM 245 N VAL A 16 6.675 1.162 3.818 1.00 0.00 N ATOM 246 CA VAL A 16 5.440 0.381 3.601 1.00 0.00 C ATOM 247 C VAL A 16 4.762 0.835 2.303 1.00 0.00 C ATOM 248 O VAL A 16 4.750 2.023 1.965 1.00 0.00 O ATOM 249 CB VAL A 16 4.484 0.547 4.804 1.00 0.00 C ATOM 250 CG1 VAL A 16 3.071 -0.011 4.575 1.00 0.00 C ATOM 251 CG2 VAL A 16 5.047 -0.170 6.038 1.00 0.00 C ATOM 0 H VAL A 16 6.510 2.051 4.290 1.00 0.00 H new ATOM 0 HA VAL A 16 5.695 -0.675 3.512 1.00 0.00 H new ATOM 0 HB VAL A 16 4.408 1.625 4.946 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.468 0.148 5.469 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.610 0.501 3.731 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.131 -1.078 4.363 1.00 0.00 H new ATOM 0 HG21 VAL A 16 4.362 -0.044 6.876 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.162 -1.232 5.821 1.00 0.00 H new ATOM 0 HG23 VAL A 16 6.017 0.255 6.295 1.00 0.00 H new ATOM 261 N TYR A 17 4.180 -0.125 1.585 1.00 0.00 N ATOM 262 CA TYR A 17 3.429 0.065 0.339 1.00 0.00 C ATOM 263 C TYR A 17 2.361 -1.046 0.225 1.00 0.00 C ATOM 264 O TYR A 17 2.196 -1.873 1.128 1.00 0.00 O ATOM 265 CB TYR A 17 4.421 0.053 -0.842 1.00 0.00 C ATOM 266 CG TYR A 17 5.113 -1.265 -1.160 1.00 0.00 C ATOM 267 CD1 TYR A 17 6.242 -1.670 -0.420 1.00 0.00 C ATOM 268 CD2 TYR A 17 4.677 -2.045 -2.251 1.00 0.00 C ATOM 269 CE1 TYR A 17 6.949 -2.832 -0.786 1.00 0.00 C ATOM 270 CE2 TYR A 17 5.369 -3.218 -2.608 1.00 0.00 C ATOM 271 CZ TYR A 17 6.521 -3.603 -1.888 1.00 0.00 C ATOM 272 OH TYR A 17 7.210 -4.717 -2.255 1.00 0.00 O ATOM 0 H TYR A 17 4.220 -1.104 1.868 1.00 0.00 H new ATOM 0 HA TYR A 17 2.910 1.023 0.328 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.886 0.377 -1.735 1.00 0.00 H new ATOM 0 HB3 TYR A 17 5.191 0.799 -0.643 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.566 -1.088 0.430 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.808 -1.741 -2.816 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.820 -3.133 -0.223 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.019 -3.823 -3.432 1.00 0.00 H new ATOM 0 HH TYR A 17 6.777 -5.128 -3.032 1.00 0.00 H new ATOM 282 N TYR A 18 1.606 -1.057 -0.872 1.00 0.00 N ATOM 283 CA TYR A 18 0.548 -2.028 -1.166 1.00 0.00 C ATOM 284 C TYR A 18 0.879 -2.864 -2.408 1.00 0.00 C ATOM 285 O TYR A 18 1.395 -2.334 -3.397 1.00 0.00 O ATOM 286 CB TYR A 18 -0.798 -1.306 -1.310 1.00 0.00 C ATOM 287 CG TYR A 18 -1.230 -0.561 -0.060 1.00 0.00 C ATOM 288 CD1 TYR A 18 -0.866 0.790 0.107 1.00 0.00 C ATOM 289 CD2 TYR A 18 -1.975 -1.217 0.940 1.00 0.00 C ATOM 290 CE1 TYR A 18 -1.238 1.486 1.273 1.00 0.00 C ATOM 291 CE2 TYR A 18 -2.360 -0.519 2.103 1.00 0.00 C ATOM 292 CZ TYR A 18 -1.989 0.833 2.272 1.00 0.00 C ATOM 293 OH TYR A 18 -2.352 1.509 3.395 1.00 0.00 O ATOM 0 H TYR A 18 1.717 -0.363 -1.611 1.00 0.00 H new ATOM 0 HA TYR A 18 0.476 -2.725 -0.331 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -0.735 -0.601 -2.139 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.565 -2.035 -1.570 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -0.299 1.294 -0.662 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -2.251 -2.254 0.816 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -0.949 2.518 1.402 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.939 -1.019 2.865 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.866 0.916 3.982 1.00 0.00 H new ATOM 303 N PHE A 19 0.573 -4.161 -2.371 1.00 0.00 N ATOM 304 CA PHE A 19 0.907 -5.117 -3.428 1.00 0.00 C ATOM 305 C PHE A 19 -0.229 -6.092 -3.760 1.00 0.00 C ATOM 306 O PHE A 19 -0.845 -6.652 -2.851 1.00 0.00 O ATOM 307 CB PHE A 19 2.215 -5.837 -3.075 1.00 0.00 C ATOM 308 CG PHE A 19 2.591 -6.907 -4.074 1.00 0.00 C ATOM 309 CD1 PHE A 19 3.090 -6.490 -5.317 1.00 0.00 C ATOM 310 CD2 PHE A 19 2.405 -8.280 -3.817 1.00 0.00 C ATOM 311 CE1 PHE A 19 3.398 -7.426 -6.310 1.00 0.00 C ATOM 312 CE2 PHE A 19 2.745 -9.226 -4.803 1.00 0.00 C ATOM 313 CZ PHE A 19 3.238 -8.800 -6.051 1.00 0.00 C ATOM 0 H PHE A 19 0.075 -4.586 -1.589 1.00 0.00 H new ATOM 0 HA PHE A 19 1.053 -4.551 -4.348 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.021 -5.105 -3.015 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.119 -6.288 -2.087 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.238 -5.437 -5.509 1.00 0.00 H new ATOM 0 HD2 PHE A 19 2.004 -8.605 -2.868 1.00 0.00 H new ATOM 0 HE1 PHE A 19 3.758 -7.095 -7.273 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.627 -10.280 -4.601 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.493 -9.526 -6.808 1.00 0.00 H new ATOM 323 N ASN A 20 -0.510 -6.305 -5.048 1.00 0.00 N ATOM 324 CA ASN A 20 -1.519 -7.252 -5.515 1.00 0.00 C ATOM 325 C ASN A 20 -0.870 -8.592 -5.903 1.00 0.00 C ATOM 326 O ASN A 20 -0.107 -8.667 -6.867 1.00 0.00 O ATOM 327 CB ASN A 20 -2.297 -6.624 -6.677 1.00 0.00 C ATOM 328 CG ASN A 20 -3.557 -7.414 -6.976 1.00 0.00 C ATOM 329 OD1 ASN A 20 -3.528 -8.617 -7.184 1.00 0.00 O ATOM 330 ND2 ASN A 20 -4.700 -6.773 -7.019 1.00 0.00 N ATOM 0 H ASN A 20 -0.034 -5.815 -5.806 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.223 -7.470 -4.712 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.558 -5.595 -6.431 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.666 -6.589 -7.565 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -5.561 -7.279 -7.226 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.728 -5.768 -6.846 1.00 0.00 H new ATOM 337 N HIS A 21 -1.198 -9.665 -5.179 1.00 0.00 N ATOM 338 CA HIS A 21 -0.607 -10.994 -5.403 1.00 0.00 C ATOM 339 C HIS A 21 -1.147 -11.698 -6.665 1.00 0.00 C ATOM 340 O HIS A 21 -0.464 -12.555 -7.231 1.00 0.00 O ATOM 341 CB HIS A 21 -0.782 -11.844 -4.130 1.00 0.00 C ATOM 342 CG HIS A 21 -2.041 -12.682 -4.073 1.00 0.00 C ATOM 343 ND1 HIS A 21 -2.194 -13.954 -4.636 1.00 0.00 N ATOM 344 CD2 HIS A 21 -3.184 -12.369 -3.394 1.00 0.00 C ATOM 345 CE1 HIS A 21 -3.429 -14.366 -4.299 1.00 0.00 C ATOM 346 NE2 HIS A 21 -4.045 -13.432 -3.556 1.00 0.00 N ATOM 0 H HIS A 21 -1.880 -9.641 -4.421 1.00 0.00 H new ATOM 0 HA HIS A 21 0.457 -10.865 -5.600 1.00 0.00 H new ATOM 0 HB2 HIS A 21 0.079 -12.506 -4.035 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -0.770 -11.179 -3.266 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -3.376 -11.463 -2.838 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -3.863 -15.313 -4.585 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -4.989 -13.498 -3.176 1.00 0.00 H new ATOM 354 N ILE A 22 -2.347 -11.325 -7.128 1.00 0.00 N ATOM 355 CA ILE A 22 -3.029 -11.909 -8.293 1.00 0.00 C ATOM 356 C ILE A 22 -2.510 -11.296 -9.604 1.00 0.00 C ATOM 357 O ILE A 22 -2.304 -12.006 -10.592 1.00 0.00 O ATOM 358 CB ILE A 22 -4.561 -11.693 -8.153 1.00 0.00 C ATOM 359 CG1 ILE A 22 -5.072 -12.256 -6.802 1.00 0.00 C ATOM 360 CG2 ILE A 22 -5.308 -12.337 -9.334 1.00 0.00 C ATOM 361 CD1 ILE A 22 -6.586 -12.159 -6.579 1.00 0.00 C ATOM 0 H ILE A 22 -2.890 -10.582 -6.687 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.818 -12.978 -8.327 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.760 -10.621 -8.169 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.778 -13.303 -6.730 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.568 -11.727 -5.993 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.380 -12.175 -9.218 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -4.971 -11.885 -10.267 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -5.103 -13.407 -9.354 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.838 -12.580 -5.606 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.892 -11.114 -6.613 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -7.105 -12.714 -7.360 1.00 0.00 H new ATOM 373 N THR A 23 -2.275 -9.982 -9.605 1.00 0.00 N ATOM 374 CA THR A 23 -1.942 -9.167 -10.790 1.00 0.00 C ATOM 375 C THR A 23 -0.503 -8.650 -10.867 1.00 0.00 C ATOM 376 O THR A 23 -0.095 -8.109 -11.898 1.00 0.00 O ATOM 377 CB THR A 23 -2.948 -8.017 -10.971 1.00 0.00 C ATOM 378 OG1 THR A 23 -2.643 -6.983 -10.065 1.00 0.00 O ATOM 379 CG2 THR A 23 -4.408 -8.394 -10.723 1.00 0.00 C ATOM 0 H THR A 23 -2.311 -9.428 -8.749 1.00 0.00 H new ATOM 0 HA THR A 23 -2.021 -9.866 -11.623 1.00 0.00 H new ATOM 0 HB THR A 23 -2.852 -7.723 -12.016 1.00 0.00 H new ATOM 0 HG1 THR A 23 -3.282 -6.249 -10.180 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.040 -7.519 -10.875 1.00 0.00 H new ATOM 0 HG22 THR A 23 -4.704 -9.180 -11.417 1.00 0.00 H new ATOM 0 HG23 THR A 23 -4.523 -8.752 -9.700 1.00 0.00 H new ATOM 387 N ASN A 24 0.272 -8.816 -9.790 1.00 0.00 N ATOM 388 CA ASN A 24 1.615 -8.258 -9.584 1.00 0.00 C ATOM 389 C ASN A 24 1.691 -6.711 -9.608 1.00 0.00 C ATOM 390 O ASN A 24 2.788 -6.147 -9.676 1.00 0.00 O ATOM 391 CB ASN A 24 2.649 -8.961 -10.488 1.00 0.00 C ATOM 392 CG ASN A 24 2.698 -10.463 -10.262 1.00 0.00 C ATOM 393 OD1 ASN A 24 3.044 -10.946 -9.191 1.00 0.00 O ATOM 394 ND2 ASN A 24 2.400 -11.255 -11.268 1.00 0.00 N ATOM 0 H ASN A 24 -0.037 -9.374 -8.994 1.00 0.00 H new ATOM 0 HA ASN A 24 1.886 -8.485 -8.553 1.00 0.00 H new ATOM 0 HB2 ASN A 24 2.408 -8.762 -11.532 1.00 0.00 H new ATOM 0 HB3 ASN A 24 3.636 -8.537 -10.303 1.00 0.00 H new ATOM 0 HD21 ASN A 24 2.457 -12.267 -11.155 1.00 0.00 H new ATOM 0 HD22 ASN A 24 2.111 -10.857 -12.162 1.00 0.00 H new ATOM 401 N ALA A 25 0.552 -6.009 -9.539 1.00 0.00 N ATOM 402 CA ALA A 25 0.509 -4.552 -9.389 1.00 0.00 C ATOM 403 C ALA A 25 1.046 -4.092 -8.015 1.00 0.00 C ATOM 404 O ALA A 25 0.957 -4.818 -7.022 1.00 0.00 O ATOM 405 CB ALA A 25 -0.927 -4.070 -9.628 1.00 0.00 C ATOM 0 H ALA A 25 -0.371 -6.441 -9.586 1.00 0.00 H new ATOM 0 HA ALA A 25 1.168 -4.102 -10.132 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -0.970 -2.986 -9.519 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -1.241 -4.346 -10.635 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.593 -4.535 -8.901 1.00 0.00 H new ATOM 411 N SER A 26 1.573 -2.866 -7.944 1.00 0.00 N ATOM 412 CA SER A 26 2.066 -2.237 -6.707 1.00 0.00 C ATOM 413 C SER A 26 1.749 -0.734 -6.660 1.00 0.00 C ATOM 414 O SER A 26 1.679 -0.077 -7.703 1.00 0.00 O ATOM 415 CB SER A 26 3.570 -2.478 -6.513 1.00 0.00 C ATOM 416 OG SER A 26 4.340 -1.943 -7.578 1.00 0.00 O ATOM 0 H SER A 26 1.673 -2.266 -8.763 1.00 0.00 H new ATOM 0 HA SER A 26 1.536 -2.713 -5.882 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.890 -2.028 -5.573 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.757 -3.549 -6.433 1.00 0.00 H new ATOM 0 HG SER A 26 5.290 -2.117 -7.414 1.00 0.00 H new ATOM 422 N GLN A 27 1.561 -0.180 -5.457 1.00 0.00 N ATOM 423 CA GLN A 27 1.281 1.247 -5.228 1.00 0.00 C ATOM 424 C GLN A 27 1.716 1.721 -3.832 1.00 0.00 C ATOM 425 O GLN A 27 1.653 0.969 -2.860 1.00 0.00 O ATOM 426 CB GLN A 27 -0.227 1.538 -5.413 1.00 0.00 C ATOM 427 CG GLN A 27 -0.568 2.314 -6.694 1.00 0.00 C ATOM 428 CD GLN A 27 0.008 3.733 -6.748 1.00 0.00 C ATOM 429 OE1 GLN A 27 0.537 4.279 -5.787 1.00 0.00 O ATOM 430 NE2 GLN A 27 -0.074 4.395 -7.883 1.00 0.00 N ATOM 0 H GLN A 27 1.600 -0.722 -4.594 1.00 0.00 H new ATOM 0 HA GLN A 27 1.865 1.798 -5.965 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.769 0.593 -5.419 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.584 2.104 -4.553 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.200 1.753 -7.553 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -1.652 2.371 -6.792 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -0.510 3.961 -8.696 1.00 0.00 H new ATOM 0 HE22 GLN A 27 0.299 5.342 -7.949 1.00 0.00 H new ATOM 439 N PHE A 28 2.115 2.990 -3.726 1.00 0.00 N ATOM 440 CA PHE A 28 2.357 3.677 -2.452 1.00 0.00 C ATOM 441 C PHE A 28 1.096 4.231 -1.765 1.00 0.00 C ATOM 442 O PHE A 28 1.005 4.259 -0.536 1.00 0.00 O ATOM 443 CB PHE A 28 3.447 4.745 -2.617 1.00 0.00 C ATOM 444 CG PHE A 28 4.848 4.185 -2.783 1.00 0.00 C ATOM 445 CD1 PHE A 28 5.403 4.046 -4.071 1.00 0.00 C ATOM 446 CD2 PHE A 28 5.606 3.813 -1.655 1.00 0.00 C ATOM 447 CE1 PHE A 28 6.708 3.546 -4.230 1.00 0.00 C ATOM 448 CE2 PHE A 28 6.913 3.317 -1.816 1.00 0.00 C ATOM 449 CZ PHE A 28 7.465 3.184 -3.102 1.00 0.00 C ATOM 0 H PHE A 28 2.283 3.583 -4.539 1.00 0.00 H new ATOM 0 HA PHE A 28 2.714 2.912 -1.763 1.00 0.00 H new ATOM 0 HB2 PHE A 28 3.209 5.360 -3.485 1.00 0.00 H new ATOM 0 HB3 PHE A 28 3.431 5.401 -1.747 1.00 0.00 H new ATOM 0 HD1 PHE A 28 4.824 4.324 -4.939 1.00 0.00 H new ATOM 0 HD2 PHE A 28 5.183 3.909 -0.666 1.00 0.00 H new ATOM 0 HE1 PHE A 28 7.129 3.440 -5.219 1.00 0.00 H new ATOM 0 HE2 PHE A 28 7.494 3.038 -0.949 1.00 0.00 H new ATOM 0 HZ PHE A 28 8.469 2.804 -3.223 1.00 0.00 H new ATOM 459 N GLU A 29 0.111 4.647 -2.566 1.00 0.00 N ATOM 460 CA GLU A 29 -1.242 5.021 -2.121 1.00 0.00 C ATOM 461 C GLU A 29 -2.125 3.778 -1.909 1.00 0.00 C ATOM 462 O GLU A 29 -1.943 2.765 -2.593 1.00 0.00 O ATOM 463 CB GLU A 29 -1.836 6.002 -3.153 1.00 0.00 C ATOM 464 CG GLU A 29 -3.342 6.328 -3.091 1.00 0.00 C ATOM 465 CD GLU A 29 -3.869 6.915 -1.762 1.00 0.00 C ATOM 466 OE1 GLU A 29 -3.199 6.813 -0.706 1.00 0.00 O ATOM 467 OE2 GLU A 29 -4.992 7.477 -1.766 1.00 0.00 O ATOM 0 H GLU A 29 0.233 4.737 -3.575 1.00 0.00 H new ATOM 0 HA GLU A 29 -1.196 5.516 -1.151 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -1.292 6.942 -3.065 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -1.626 5.603 -4.145 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -3.571 7.034 -3.890 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -3.897 5.415 -3.304 1.00 0.00 H new ATOM 474 N ARG A 30 -3.096 3.825 -0.983 1.00 0.00 N ATOM 475 CA ARG A 30 -3.978 2.668 -0.744 1.00 0.00 C ATOM 476 C ARG A 30 -4.844 2.348 -1.982 1.00 0.00 C ATOM 477 O ARG A 30 -5.391 3.268 -2.598 1.00 0.00 O ATOM 478 CB ARG A 30 -4.751 2.775 0.586 1.00 0.00 C ATOM 479 CG ARG A 30 -5.790 3.898 0.775 1.00 0.00 C ATOM 480 CD ARG A 30 -7.111 3.799 -0.016 1.00 0.00 C ATOM 481 NE ARG A 30 -7.648 2.428 -0.159 1.00 0.00 N ATOM 482 CZ ARG A 30 -8.074 1.602 0.779 1.00 0.00 C ATOM 483 NH1 ARG A 30 -8.151 1.926 2.039 1.00 0.00 N ATOM 484 NH2 ARG A 30 -8.436 0.401 0.446 1.00 0.00 N ATOM 0 H ARG A 30 -3.290 4.636 -0.396 1.00 0.00 H new ATOM 0 HA ARG A 30 -3.348 1.789 -0.606 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -5.264 1.826 0.742 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.015 2.874 1.384 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -6.038 3.949 1.835 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -5.313 4.843 0.513 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -7.861 4.418 0.477 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -6.955 4.218 -1.010 1.00 0.00 H new ATOM 0 HE ARG A 30 -7.696 2.072 -1.114 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -7.874 2.859 2.343 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -8.488 1.246 2.721 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -8.389 0.106 -0.529 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -8.767 -0.248 1.160 1.00 0.00 H new ATOM 498 N PRO A 31 -4.962 1.071 -2.389 1.00 0.00 N ATOM 499 CA PRO A 31 -5.644 0.667 -3.620 1.00 0.00 C ATOM 500 C PRO A 31 -7.176 0.749 -3.521 1.00 0.00 C ATOM 501 O PRO A 31 -7.749 0.667 -2.430 1.00 0.00 O ATOM 502 CB PRO A 31 -5.171 -0.765 -3.888 1.00 0.00 C ATOM 503 CG PRO A 31 -4.887 -1.298 -2.487 1.00 0.00 C ATOM 504 CD PRO A 31 -4.323 -0.079 -1.773 1.00 0.00 C ATOM 0 HA PRO A 31 -5.396 1.345 -4.437 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -5.934 -1.354 -4.397 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -4.280 -0.785 -4.516 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -5.791 -1.668 -2.004 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -4.175 -2.123 -2.504 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -4.535 -0.119 -0.705 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -3.240 -0.029 -1.881 1.00 0.00 H new