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 Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 MET CE :methyl -130:sc= 0 (180deg=-0.0153) USER MOD Single : A 13 ASN : amide:sc= -0.226 K(o=-0.23,f=-7.3!) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 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= 1.02 K(o=1,f=-7.7!) USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=-0.095) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0.193 X(o=0.19,f=0) USER MOD ----------------------------------------------------------------- ATOM 25 N LEU A 2 -8.923 -4.621 2.175 1.00 0.00 N ATOM 26 CA LEU A 2 -8.497 -4.211 0.826 1.00 0.00 C ATOM 27 C LEU A 2 -9.216 -4.994 -0.310 1.00 0.00 C ATOM 28 O LEU A 2 -9.767 -6.071 -0.051 1.00 0.00 O ATOM 29 CB LEU A 2 -6.966 -4.397 0.735 1.00 0.00 C ATOM 30 CG LEU A 2 -6.145 -3.433 1.612 1.00 0.00 C ATOM 31 CD1 LEU A 2 -4.706 -3.936 1.727 1.00 0.00 C ATOM 32 CD2 LEU A 2 -6.107 -2.028 1.011 1.00 0.00 C ATOM 0 HA LEU A 2 -8.774 -3.167 0.679 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -6.721 -5.421 1.018 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -6.660 -4.271 -0.304 1.00 0.00 H new ATOM 0 HG LEU A 2 -6.623 -3.394 2.591 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -4.130 -3.251 2.348 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -4.702 -4.927 2.180 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -4.259 -3.989 0.734 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -5.520 -1.373 1.654 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -5.652 -2.068 0.021 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -7.122 -1.640 0.928 1.00 0.00 H new ATOM 44 N PRO A 3 -9.218 -4.485 -1.565 1.00 0.00 N ATOM 45 CA PRO A 3 -9.884 -5.131 -2.705 1.00 0.00 C ATOM 46 C PRO A 3 -9.244 -6.479 -3.114 1.00 0.00 C ATOM 47 O PRO A 3 -8.168 -6.825 -2.615 1.00 0.00 O ATOM 48 CB PRO A 3 -9.841 -4.111 -3.857 1.00 0.00 C ATOM 49 CG PRO A 3 -9.416 -2.793 -3.217 1.00 0.00 C ATOM 50 CD PRO A 3 -8.626 -3.226 -1.992 1.00 0.00 C ATOM 0 HA PRO A 3 -10.906 -5.395 -2.434 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -9.135 -4.419 -4.628 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.816 -4.019 -4.336 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -8.807 -2.196 -3.896 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -10.278 -2.184 -2.943 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.570 -3.351 -2.232 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.687 -2.477 -1.202 1.00 0.00 H new ATOM 58 N PRO A 4 -9.855 -7.247 -4.043 1.00 0.00 N ATOM 59 CA PRO A 4 -9.390 -8.582 -4.430 1.00 0.00 C ATOM 60 C PRO A 4 -7.900 -8.651 -4.813 1.00 0.00 C ATOM 61 O PRO A 4 -7.424 -7.944 -5.706 1.00 0.00 O ATOM 62 CB PRO A 4 -10.306 -9.022 -5.577 1.00 0.00 C ATOM 63 CG PRO A 4 -11.614 -8.305 -5.251 1.00 0.00 C ATOM 64 CD PRO A 4 -11.132 -6.968 -4.691 1.00 0.00 C ATOM 0 HA PRO A 4 -9.451 -9.256 -3.576 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -9.911 -8.724 -6.548 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -10.432 -10.104 -5.603 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -12.235 -8.173 -6.137 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -12.209 -8.858 -4.524 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -11.015 -6.231 -5.485 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -11.850 -6.560 -3.980 1.00 0.00 H new ATOM 72 N GLY A 5 -7.163 -9.520 -4.115 1.00 0.00 N ATOM 73 CA GLY A 5 -5.726 -9.757 -4.289 1.00 0.00 C ATOM 74 C GLY A 5 -4.784 -8.716 -3.663 1.00 0.00 C ATOM 75 O GLY A 5 -3.588 -8.992 -3.564 1.00 0.00 O ATOM 0 H GLY A 5 -7.568 -10.102 -3.382 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.487 -10.733 -3.867 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.515 -9.811 -5.357 1.00 0.00 H new ATOM 79 N TRP A 6 -5.276 -7.555 -3.214 1.00 0.00 N ATOM 80 CA TRP A 6 -4.464 -6.530 -2.542 1.00 0.00 C ATOM 81 C TRP A 6 -4.106 -6.862 -1.084 1.00 0.00 C ATOM 82 O TRP A 6 -4.937 -7.353 -0.317 1.00 0.00 O ATOM 83 CB TRP A 6 -5.133 -5.152 -2.617 1.00 0.00 C ATOM 84 CG TRP A 6 -5.146 -4.492 -3.961 1.00 0.00 C ATOM 85 CD1 TRP A 6 -6.123 -4.630 -4.885 1.00 0.00 C ATOM 86 CD2 TRP A 6 -4.059 -3.789 -4.640 1.00 0.00 C ATOM 87 NE1 TRP A 6 -5.764 -3.981 -6.049 1.00 0.00 N ATOM 88 CE2 TRP A 6 -4.480 -3.488 -5.970 1.00 0.00 C ATOM 89 CE3 TRP A 6 -2.762 -3.373 -4.268 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -3.647 -2.849 -6.897 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -1.922 -2.707 -5.185 1.00 0.00 C ATOM 92 CH2 TRP A 6 -2.359 -2.449 -6.497 1.00 0.00 C ATOM 0 H TRP A 6 -6.258 -7.297 -3.307 1.00 0.00 H new ATOM 0 HA TRP A 6 -3.523 -6.512 -3.092 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -6.163 -5.253 -2.276 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.628 -4.488 -1.915 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -7.047 -5.168 -4.735 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -6.371 -3.880 -6.863 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -2.408 -3.568 -3.266 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -3.989 -2.666 -7.905 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.936 -2.393 -4.877 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -1.707 -1.945 -7.195 1.00 0.00 H new ATOM 103 N GLU A 7 -2.878 -6.529 -0.684 1.00 0.00 N ATOM 104 CA GLU A 7 -2.359 -6.645 0.684 1.00 0.00 C ATOM 105 C GLU A 7 -1.241 -5.607 0.930 1.00 0.00 C ATOM 106 O GLU A 7 -0.588 -5.148 -0.014 1.00 0.00 O ATOM 107 CB GLU A 7 -1.867 -8.094 0.904 1.00 0.00 C ATOM 108 CG GLU A 7 -1.477 -8.453 2.345 1.00 0.00 C ATOM 109 CD GLU A 7 -2.596 -8.132 3.351 1.00 0.00 C ATOM 110 OE1 GLU A 7 -2.626 -6.993 3.875 1.00 0.00 O ATOM 111 OE2 GLU A 7 -3.462 -9.004 3.602 1.00 0.00 O ATOM 0 H GLU A 7 -2.185 -6.154 -1.332 1.00 0.00 H new ATOM 0 HA GLU A 7 -3.147 -6.431 1.406 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.651 -8.778 0.578 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.005 -8.267 0.260 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.236 -9.515 2.400 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.575 -7.907 2.622 1.00 0.00 H new ATOM 118 N LYS A 8 -0.997 -5.220 2.189 1.00 0.00 N ATOM 119 CA LYS A 8 0.170 -4.395 2.557 1.00 0.00 C ATOM 120 C LYS A 8 1.488 -5.171 2.477 1.00 0.00 C ATOM 121 O LYS A 8 1.551 -6.363 2.791 1.00 0.00 O ATOM 122 CB LYS A 8 -0.014 -3.726 3.928 1.00 0.00 C ATOM 123 CG LYS A 8 -0.932 -2.503 3.799 1.00 0.00 C ATOM 124 CD LYS A 8 -1.271 -1.857 5.150 1.00 0.00 C ATOM 125 CE LYS A 8 -0.055 -1.164 5.779 1.00 0.00 C ATOM 126 NZ LYS A 8 -0.405 -0.532 7.077 1.00 0.00 N ATOM 0 H LYS A 8 -1.595 -5.465 2.978 1.00 0.00 H new ATOM 0 HA LYS A 8 0.233 -3.601 1.813 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.441 -4.438 4.634 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.954 -3.423 4.326 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.452 -1.762 3.159 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.856 -2.801 3.304 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.072 -1.130 5.013 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.646 -2.620 5.832 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.743 -1.891 5.930 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.329 -0.407 5.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.437 -0.072 7.477 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.150 0.179 6.928 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.748 -1.260 7.736 1.00 0.00 H new ATOM 140 N ARG A 9 2.550 -4.472 2.077 1.00 0.00 N ATOM 141 CA ARG A 9 3.911 -4.992 1.855 1.00 0.00 C ATOM 142 C ARG A 9 4.949 -3.947 2.293 1.00 0.00 C ATOM 143 O ARG A 9 4.591 -2.802 2.571 1.00 0.00 O ATOM 144 CB ARG A 9 4.013 -5.413 0.372 1.00 0.00 C ATOM 145 CG ARG A 9 5.210 -6.322 0.056 1.00 0.00 C ATOM 146 CD ARG A 9 5.053 -6.965 -1.329 1.00 0.00 C ATOM 147 NE ARG A 9 6.217 -7.808 -1.662 1.00 0.00 N ATOM 148 CZ ARG A 9 6.579 -8.216 -2.866 1.00 0.00 C ATOM 149 NH1 ARG A 9 7.681 -8.892 -3.023 1.00 0.00 N ATOM 150 NH2 ARG A 9 5.867 -7.984 -3.932 1.00 0.00 N ATOM 0 H ARG A 9 2.487 -3.472 1.887 1.00 0.00 H new ATOM 0 HA ARG A 9 4.122 -5.872 2.462 1.00 0.00 H new ATOM 0 HB2 ARG A 9 3.095 -5.928 0.088 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.079 -4.517 -0.245 1.00 0.00 H new ATOM 0 HG2 ARG A 9 6.132 -5.742 0.091 1.00 0.00 H new ATOM 0 HG3 ARG A 9 5.293 -7.099 0.816 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.146 -7.568 -1.352 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.937 -6.186 -2.083 1.00 0.00 H new ATOM 0 HE ARG A 9 6.803 -8.107 -0.883 1.00 0.00 H new ATOM 0 HH11 ARG A 9 8.266 -9.108 -2.216 1.00 0.00 H new ATOM 0 HH12 ARG A 9 7.959 -9.206 -3.953 1.00 0.00 H new ATOM 0 HH21 ARG A 9 4.990 -7.468 -3.857 1.00 0.00 H new ATOM 0 HH22 ARG A 9 6.186 -8.318 -4.841 1.00 0.00 H new ATOM 164 N MET A 10 6.227 -4.316 2.389 1.00 0.00 N ATOM 165 CA MET A 10 7.260 -3.451 2.975 1.00 0.00 C ATOM 166 C MET A 10 8.662 -3.774 2.442 1.00 0.00 C ATOM 167 O MET A 10 9.052 -4.939 2.319 1.00 0.00 O ATOM 168 CB MET A 10 7.220 -3.579 4.511 1.00 0.00 C ATOM 169 CG MET A 10 8.077 -2.526 5.225 1.00 0.00 C ATOM 170 SD MET A 10 8.186 -2.716 7.025 1.00 0.00 S ATOM 171 CE MET A 10 9.340 -4.113 7.126 1.00 0.00 C ATOM 0 H MET A 10 6.577 -5.218 2.065 1.00 0.00 H new ATOM 0 HA MET A 10 7.045 -2.423 2.684 1.00 0.00 H new ATOM 0 HB2 MET A 10 6.188 -3.490 4.850 1.00 0.00 H new ATOM 0 HB3 MET A 10 7.564 -4.573 4.796 1.00 0.00 H new ATOM 0 HG2 MET A 10 9.084 -2.558 4.810 1.00 0.00 H new ATOM 0 HG3 MET A 10 7.672 -1.539 5.003 1.00 0.00 H new ATOM 0 HE1 MET A 10 8.931 -4.875 7.789 1.00 0.00 H new ATOM 0 HE2 MET A 10 9.486 -4.537 6.132 1.00 0.00 H new ATOM 0 HE3 MET A 10 10.297 -3.767 7.517 1.00 0.00 H new ATOM 181 N PHE A 11 9.413 -2.720 2.126 1.00 0.00 N ATOM 182 CA PHE A 11 10.812 -2.754 1.700 1.00 0.00 C ATOM 183 C PHE A 11 11.825 -3.078 2.813 1.00 0.00 C ATOM 184 O PHE A 11 11.539 -2.888 3.998 1.00 0.00 O ATOM 185 CB PHE A 11 11.145 -1.437 0.986 1.00 0.00 C ATOM 186 CG PHE A 11 10.460 -1.237 -0.351 1.00 0.00 C ATOM 187 CD1 PHE A 11 10.858 -1.980 -1.479 1.00 0.00 C ATOM 188 CD2 PHE A 11 9.434 -0.278 -0.477 1.00 0.00 C ATOM 189 CE1 PHE A 11 10.236 -1.765 -2.723 1.00 0.00 C ATOM 190 CE2 PHE A 11 8.816 -0.061 -1.720 1.00 0.00 C ATOM 191 CZ PHE A 11 9.216 -0.804 -2.844 1.00 0.00 C ATOM 0 H PHE A 11 9.043 -1.770 2.162 1.00 0.00 H new ATOM 0 HA PHE A 11 10.914 -3.594 1.013 1.00 0.00 H new ATOM 0 HB2 PHE A 11 10.876 -0.609 1.642 1.00 0.00 H new ATOM 0 HB3 PHE A 11 12.223 -1.387 0.835 1.00 0.00 H new ATOM 0 HD1 PHE A 11 11.643 -2.717 -1.389 1.00 0.00 H new ATOM 0 HD2 PHE A 11 9.122 0.292 0.386 1.00 0.00 H new ATOM 0 HE1 PHE A 11 10.542 -2.338 -3.586 1.00 0.00 H new ATOM 0 HE2 PHE A 11 8.033 0.677 -1.812 1.00 0.00 H new ATOM 0 HZ PHE A 11 8.741 -0.637 -3.799 1.00 0.00 H new ATOM 201 N ALA A 12 13.039 -3.508 2.450 1.00 0.00 N ATOM 202 CA ALA A 12 14.112 -3.833 3.402 1.00 0.00 C ATOM 203 C ALA A 12 14.584 -2.630 4.258 1.00 0.00 C ATOM 204 O ALA A 12 15.118 -2.816 5.355 1.00 0.00 O ATOM 205 CB ALA A 12 15.277 -4.437 2.607 1.00 0.00 C ATOM 0 H ALA A 12 13.309 -3.642 1.476 1.00 0.00 H new ATOM 0 HA ALA A 12 13.717 -4.546 4.126 1.00 0.00 H new ATOM 0 HB1 ALA A 12 16.090 -4.689 3.288 1.00 0.00 H new ATOM 0 HB2 ALA A 12 14.940 -5.338 2.095 1.00 0.00 H new ATOM 0 HB3 ALA A 12 15.630 -3.713 1.872 1.00 0.00 H new ATOM 211 N ASN A 13 14.363 -1.400 3.779 1.00 0.00 N ATOM 212 CA ASN A 13 14.612 -0.143 4.505 1.00 0.00 C ATOM 213 C ASN A 13 13.509 0.236 5.529 1.00 0.00 C ATOM 214 O ASN A 13 13.661 1.226 6.250 1.00 0.00 O ATOM 215 CB ASN A 13 14.850 0.985 3.475 1.00 0.00 C ATOM 216 CG ASN A 13 13.684 1.220 2.524 1.00 0.00 C ATOM 217 OD1 ASN A 13 12.559 0.814 2.800 1.00 0.00 O ATOM 218 ND2 ASN A 13 13.941 1.881 1.404 1.00 0.00 N ATOM 0 H ASN A 13 13.992 -1.244 2.842 1.00 0.00 H new ATOM 0 HA ASN A 13 15.502 -0.291 5.117 1.00 0.00 H new ATOM 0 HB2 ASN A 13 15.060 1.911 4.010 1.00 0.00 H new ATOM 0 HB3 ASN A 13 15.738 0.746 2.890 1.00 0.00 H new ATOM 0 HD21 ASN A 13 13.191 2.067 0.738 1.00 0.00 H new ATOM 0 HD22 ASN A 13 14.889 2.203 1.208 1.00 0.00 H new ATOM 224 N GLY A 14 12.407 -0.522 5.601 1.00 0.00 N ATOM 225 CA GLY A 14 11.275 -0.275 6.505 1.00 0.00 C ATOM 226 C GLY A 14 10.154 0.618 5.944 1.00 0.00 C ATOM 227 O GLY A 14 9.322 1.095 6.721 1.00 0.00 O ATOM 0 H GLY A 14 12.274 -1.347 5.016 1.00 0.00 H new ATOM 0 HA2 GLY A 14 10.843 -1.235 6.786 1.00 0.00 H new ATOM 0 HA3 GLY A 14 11.656 0.183 7.418 1.00 0.00 H new ATOM 231 N THR A 15 10.091 0.842 4.626 1.00 0.00 N ATOM 232 CA THR A 15 9.059 1.680 3.979 1.00 0.00 C ATOM 233 C THR A 15 7.923 0.769 3.506 1.00 0.00 C ATOM 234 O THR A 15 8.157 -0.226 2.819 1.00 0.00 O ATOM 235 CB THR A 15 9.661 2.417 2.768 1.00 0.00 C ATOM 236 OG1 THR A 15 10.516 3.438 3.230 1.00 0.00 O ATOM 237 CG2 THR A 15 8.635 3.091 1.854 1.00 0.00 C ATOM 0 H THR A 15 10.760 0.445 3.966 1.00 0.00 H new ATOM 0 HA THR A 15 8.685 2.418 4.689 1.00 0.00 H new ATOM 0 HB THR A 15 10.171 1.647 2.188 1.00 0.00 H new ATOM 0 HG1 THR A 15 10.904 3.911 2.464 1.00 0.00 H new ATOM 0 HG21 THR A 15 9.150 3.584 1.030 1.00 0.00 H new ATOM 0 HG22 THR A 15 7.952 2.340 1.457 1.00 0.00 H new ATOM 0 HG23 THR A 15 8.071 3.830 2.423 1.00 0.00 H new ATOM 245 N VAL A 16 6.681 1.125 3.848 1.00 0.00 N ATOM 246 CA VAL A 16 5.466 0.332 3.570 1.00 0.00 C ATOM 247 C VAL A 16 4.824 0.818 2.265 1.00 0.00 C ATOM 248 O VAL A 16 4.839 2.011 1.946 1.00 0.00 O ATOM 249 CB VAL A 16 4.468 0.467 4.744 1.00 0.00 C ATOM 250 CG1 VAL A 16 3.054 -0.054 4.452 1.00 0.00 C ATOM 251 CG2 VAL A 16 4.973 -0.303 5.971 1.00 0.00 C ATOM 0 H VAL A 16 6.481 1.996 4.340 1.00 0.00 H new ATOM 0 HA VAL A 16 5.736 -0.719 3.463 1.00 0.00 H new ATOM 0 HB VAL A 16 4.406 1.541 4.917 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.427 0.083 5.333 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.629 0.498 3.614 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.101 -1.114 4.201 1.00 0.00 H new ATOM 0 HG21 VAL A 16 4.258 -0.197 6.787 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.082 -1.358 5.719 1.00 0.00 H new ATOM 0 HG23 VAL A 16 5.938 0.098 6.280 1.00 0.00 H new ATOM 261 N TYR A 17 4.232 -0.118 1.522 1.00 0.00 N ATOM 262 CA TYR A 17 3.486 0.116 0.284 1.00 0.00 C ATOM 263 C TYR A 17 2.362 -0.934 0.142 1.00 0.00 C ATOM 264 O TYR A 17 2.183 -1.808 0.996 1.00 0.00 O ATOM 265 CB TYR A 17 4.474 0.080 -0.901 1.00 0.00 C ATOM 266 CG TYR A 17 5.141 -1.253 -1.212 1.00 0.00 C ATOM 267 CD1 TYR A 17 6.254 -1.682 -0.460 1.00 0.00 C ATOM 268 CD2 TYR A 17 4.710 -2.017 -2.317 1.00 0.00 C ATOM 269 CE1 TYR A 17 6.957 -2.843 -0.832 1.00 0.00 C ATOM 270 CE2 TYR A 17 5.403 -3.187 -2.684 1.00 0.00 C ATOM 271 CZ TYR A 17 6.544 -3.587 -1.958 1.00 0.00 C ATOM 272 OH TYR A 17 7.252 -4.677 -2.355 1.00 0.00 O ATOM 0 H TYR A 17 4.261 -1.105 1.778 1.00 0.00 H new ATOM 0 HA TYR A 17 3.007 1.095 0.300 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.942 0.408 -1.794 1.00 0.00 H new ATOM 0 HB3 TYR A 17 5.258 0.813 -0.710 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.568 -1.117 0.405 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.846 -1.704 -2.884 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.812 -3.165 -0.256 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.061 -3.778 -3.521 1.00 0.00 H new ATOM 0 HH TYR A 17 6.829 -5.072 -3.146 1.00 0.00 H new ATOM 282 N TYR A 18 1.592 -0.847 -0.941 1.00 0.00 N ATOM 283 CA TYR A 18 0.494 -1.751 -1.287 1.00 0.00 C ATOM 284 C TYR A 18 0.823 -2.632 -2.493 1.00 0.00 C ATOM 285 O TYR A 18 1.383 -2.146 -3.480 1.00 0.00 O ATOM 286 CB TYR A 18 -0.805 -0.959 -1.487 1.00 0.00 C ATOM 287 CG TYR A 18 -1.313 -0.297 -0.219 1.00 0.00 C ATOM 288 CD1 TYR A 18 -0.859 0.994 0.122 1.00 0.00 C ATOM 289 CD2 TYR A 18 -2.211 -0.973 0.629 1.00 0.00 C ATOM 290 CE1 TYR A 18 -1.296 1.609 1.310 1.00 0.00 C ATOM 291 CE2 TYR A 18 -2.659 -0.355 1.812 1.00 0.00 C ATOM 292 CZ TYR A 18 -2.200 0.933 2.160 1.00 0.00 C ATOM 293 OH TYR A 18 -2.623 1.513 3.314 1.00 0.00 O ATOM 0 H TYR A 18 1.722 -0.110 -1.634 1.00 0.00 H new ATOM 0 HA TYR A 18 0.348 -2.434 -0.450 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -0.641 -0.194 -2.246 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.574 -1.629 -1.871 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -0.173 1.513 -0.531 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -2.556 -1.964 0.372 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -0.941 2.595 1.571 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.357 -0.869 2.456 1.00 0.00 H new ATOM 0 HH TYR A 18 -3.242 0.910 3.776 1.00 0.00 H new ATOM 303 N PHE A 19 0.475 -3.917 -2.434 1.00 0.00 N ATOM 304 CA PHE A 19 0.822 -4.906 -3.455 1.00 0.00 C ATOM 305 C PHE A 19 -0.300 -5.905 -3.756 1.00 0.00 C ATOM 306 O PHE A 19 -0.965 -6.383 -2.836 1.00 0.00 O ATOM 307 CB PHE A 19 2.142 -5.590 -3.077 1.00 0.00 C ATOM 308 CG PHE A 19 2.532 -6.692 -4.035 1.00 0.00 C ATOM 309 CD1 PHE A 19 3.016 -6.321 -5.299 1.00 0.00 C ATOM 310 CD2 PHE A 19 2.366 -8.054 -3.717 1.00 0.00 C ATOM 311 CE1 PHE A 19 3.319 -7.296 -6.256 1.00 0.00 C ATOM 312 CE2 PHE A 19 2.697 -9.036 -4.671 1.00 0.00 C ATOM 313 CZ PHE A 19 3.166 -8.658 -5.943 1.00 0.00 C ATOM 0 H PHE A 19 -0.065 -4.307 -1.662 1.00 0.00 H new ATOM 0 HA PHE A 19 0.959 -4.375 -4.397 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.936 -4.844 -3.048 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.056 -6.003 -2.072 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.156 -5.276 -5.535 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.987 -8.344 -2.748 1.00 0.00 H new ATOM 0 HE1 PHE A 19 3.670 -7.002 -7.234 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.591 -10.082 -4.426 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.408 -9.413 -6.677 1.00 0.00 H new ATOM 323 N ASN A 20 -0.514 -6.237 -5.031 1.00 0.00 N ATOM 324 CA ASN A 20 -1.512 -7.212 -5.459 1.00 0.00 C ATOM 325 C ASN A 20 -0.846 -8.534 -5.872 1.00 0.00 C ATOM 326 O ASN A 20 -0.121 -8.585 -6.868 1.00 0.00 O ATOM 327 CB ASN A 20 -2.351 -6.596 -6.584 1.00 0.00 C ATOM 328 CG ASN A 20 -3.598 -7.420 -6.837 1.00 0.00 C ATOM 329 OD1 ASN A 20 -3.542 -8.622 -7.044 1.00 0.00 O ATOM 330 ND2 ASN A 20 -4.756 -6.807 -6.834 1.00 0.00 N ATOM 0 H ASN A 20 0.010 -5.828 -5.804 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.177 -7.457 -4.631 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.631 -5.576 -6.319 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.757 -6.537 -7.496 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -5.612 -7.334 -7.005 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.801 -5.803 -6.661 1.00 0.00 H new ATOM 337 N HIS A 21 -1.108 -9.619 -5.138 1.00 0.00 N ATOM 338 CA HIS A 21 -0.475 -10.925 -5.392 1.00 0.00 C ATOM 339 C HIS A 21 -1.084 -11.692 -6.585 1.00 0.00 C ATOM 340 O HIS A 21 -0.440 -12.588 -7.134 1.00 0.00 O ATOM 341 CB HIS A 21 -0.461 -11.750 -4.092 1.00 0.00 C ATOM 342 CG HIS A 21 -1.635 -12.682 -3.889 1.00 0.00 C ATOM 343 ND1 HIS A 21 -1.638 -14.050 -4.182 1.00 0.00 N ATOM 344 CD2 HIS A 21 -2.855 -12.344 -3.377 1.00 0.00 C ATOM 345 CE1 HIS A 21 -2.853 -14.504 -3.829 1.00 0.00 C ATOM 346 NE2 HIS A 21 -3.602 -13.501 -3.341 1.00 0.00 N ATOM 0 H HIS A 21 -1.761 -9.622 -4.354 1.00 0.00 H new ATOM 0 HA HIS A 21 0.554 -10.740 -5.700 1.00 0.00 H new ATOM 0 HB2 HIS A 21 0.455 -12.340 -4.069 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -0.418 -11.062 -3.248 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -3.172 -11.361 -3.062 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -3.180 -15.529 -3.924 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -4.560 -13.582 -3.002 1.00 0.00 H new ATOM 354 N ILE A 22 -2.298 -11.324 -7.016 1.00 0.00 N ATOM 355 CA ILE A 22 -3.013 -11.917 -8.159 1.00 0.00 C ATOM 356 C ILE A 22 -2.543 -11.297 -9.486 1.00 0.00 C ATOM 357 O ILE A 22 -2.370 -12.003 -10.482 1.00 0.00 O ATOM 358 CB ILE A 22 -4.537 -11.698 -7.971 1.00 0.00 C ATOM 359 CG1 ILE A 22 -5.069 -12.249 -6.625 1.00 0.00 C ATOM 360 CG2 ILE A 22 -5.346 -12.268 -9.147 1.00 0.00 C ATOM 361 CD1 ILE A 22 -5.059 -13.774 -6.484 1.00 0.00 C ATOM 0 H ILE A 22 -2.829 -10.580 -6.564 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.797 -12.985 -8.198 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.677 -10.617 -7.950 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.473 -11.823 -5.818 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -6.091 -11.896 -6.487 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.408 -12.094 -8.976 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.042 -11.776 -10.071 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -5.163 -13.339 -9.229 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -5.451 -14.052 -5.506 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -5.681 -14.215 -7.263 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -4.038 -14.142 -6.583 1.00 0.00 H new ATOM 373 N THR A 23 -2.320 -9.978 -9.493 1.00 0.00 N ATOM 374 CA THR A 23 -2.034 -9.157 -10.689 1.00 0.00 C ATOM 375 C THR A 23 -0.609 -8.609 -10.807 1.00 0.00 C ATOM 376 O THR A 23 -0.240 -8.067 -11.853 1.00 0.00 O ATOM 377 CB THR A 23 -3.068 -8.029 -10.846 1.00 0.00 C ATOM 378 OG1 THR A 23 -2.755 -6.980 -9.960 1.00 0.00 O ATOM 379 CG2 THR A 23 -4.513 -8.427 -10.550 1.00 0.00 C ATOM 0 H THR A 23 -2.333 -9.426 -8.636 1.00 0.00 H new ATOM 0 HA THR A 23 -2.119 -9.861 -11.517 1.00 0.00 H new ATOM 0 HB THR A 23 -3.010 -7.746 -11.897 1.00 0.00 H new ATOM 0 HG1 THR A 23 -3.412 -6.260 -10.060 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.164 -7.564 -10.689 1.00 0.00 H new ATOM 0 HG22 THR A 23 -4.817 -9.224 -11.229 1.00 0.00 H new ATOM 0 HG23 THR A 23 -4.590 -8.778 -9.521 1.00 0.00 H new ATOM 387 N ASN A 24 0.199 -8.748 -9.751 1.00 0.00 N ATOM 388 CA ASN A 24 1.534 -8.159 -9.580 1.00 0.00 C ATOM 389 C ASN A 24 1.578 -6.611 -9.612 1.00 0.00 C ATOM 390 O ASN A 24 2.662 -6.027 -9.710 1.00 0.00 O ATOM 391 CB ASN A 24 2.561 -8.847 -10.504 1.00 0.00 C ATOM 392 CG ASN A 24 2.663 -10.343 -10.251 1.00 0.00 C ATOM 393 OD1 ASN A 24 2.997 -10.795 -9.163 1.00 0.00 O ATOM 394 ND2 ASN A 24 2.424 -11.162 -11.252 1.00 0.00 N ATOM 0 H ASN A 24 -0.076 -9.308 -8.944 1.00 0.00 H new ATOM 0 HA ASN A 24 1.834 -8.372 -8.554 1.00 0.00 H new ATOM 0 HB2 ASN A 24 2.281 -8.676 -11.543 1.00 0.00 H new ATOM 0 HB3 ASN A 24 3.540 -8.390 -10.358 1.00 0.00 H new ATOM 0 HD21 ASN A 24 2.517 -12.169 -11.120 1.00 0.00 H new ATOM 0 HD22 ASN A 24 2.146 -10.790 -12.160 1.00 0.00 H new ATOM 401 N ALA A 25 0.428 -5.930 -9.515 1.00 0.00 N ATOM 402 CA ALA A 25 0.360 -4.471 -9.381 1.00 0.00 C ATOM 403 C ALA A 25 0.922 -3.980 -8.027 1.00 0.00 C ATOM 404 O ALA A 25 0.868 -4.690 -7.021 1.00 0.00 O ATOM 405 CB ALA A 25 -1.092 -4.022 -9.588 1.00 0.00 C ATOM 0 H ALA A 25 -0.487 -6.381 -9.528 1.00 0.00 H new ATOM 0 HA ALA A 25 0.992 -4.019 -10.145 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -1.155 -2.938 -9.491 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -1.426 -4.317 -10.583 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.728 -4.491 -8.838 1.00 0.00 H new ATOM 411 N SER A 26 1.432 -2.744 -7.989 1.00 0.00 N ATOM 412 CA SER A 26 2.010 -2.109 -6.792 1.00 0.00 C ATOM 413 C SER A 26 1.734 -0.600 -6.735 1.00 0.00 C ATOM 414 O SER A 26 1.758 0.072 -7.770 1.00 0.00 O ATOM 415 CB SER A 26 3.522 -2.364 -6.699 1.00 0.00 C ATOM 416 OG SER A 26 4.212 -1.934 -7.865 1.00 0.00 O ATOM 0 H SER A 26 1.456 -2.139 -8.810 1.00 0.00 H new ATOM 0 HA SER A 26 1.517 -2.571 -5.937 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.923 -1.844 -5.829 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.700 -3.428 -6.545 1.00 0.00 H new ATOM 0 HG SER A 26 5.170 -2.113 -7.763 1.00 0.00 H new ATOM 422 N GLN A 27 1.529 -0.054 -5.533 1.00 0.00 N ATOM 423 CA GLN A 27 1.295 1.377 -5.283 1.00 0.00 C ATOM 424 C GLN A 27 1.850 1.861 -3.937 1.00 0.00 C ATOM 425 O GLN A 27 1.783 1.148 -2.937 1.00 0.00 O ATOM 426 CB GLN A 27 -0.212 1.692 -5.277 1.00 0.00 C ATOM 427 CG GLN A 27 -0.889 1.735 -6.650 1.00 0.00 C ATOM 428 CD GLN A 27 -2.379 2.100 -6.602 1.00 0.00 C ATOM 429 OE1 GLN A 27 -3.085 2.021 -7.600 1.00 0.00 O ATOM 430 NE2 GLN A 27 -2.918 2.579 -5.497 1.00 0.00 N ATOM 0 H GLN A 27 1.520 -0.610 -4.678 1.00 0.00 H new ATOM 0 HA GLN A 27 1.815 1.891 -6.091 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.718 0.944 -4.667 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.361 2.655 -4.789 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.369 2.459 -7.277 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.779 0.762 -7.128 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -2.357 2.658 -4.649 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -3.895 2.870 -5.491 1.00 0.00 H new ATOM 439 N PHE A 28 2.329 3.107 -3.887 1.00 0.00 N ATOM 440 CA PHE A 28 2.682 3.786 -2.631 1.00 0.00 C ATOM 441 C PHE A 28 1.493 4.326 -1.811 1.00 0.00 C ATOM 442 O PHE A 28 1.605 4.553 -0.605 1.00 0.00 O ATOM 443 CB PHE A 28 3.794 4.821 -2.850 1.00 0.00 C ATOM 444 CG PHE A 28 5.180 4.219 -2.998 1.00 0.00 C ATOM 445 CD1 PHE A 28 5.709 3.958 -4.277 1.00 0.00 C ATOM 446 CD2 PHE A 28 5.949 3.925 -1.855 1.00 0.00 C ATOM 447 CE1 PHE A 28 6.999 3.415 -4.413 1.00 0.00 C ATOM 448 CE2 PHE A 28 7.242 3.387 -1.990 1.00 0.00 C ATOM 449 CZ PHE A 28 7.768 3.133 -3.269 1.00 0.00 C ATOM 0 H PHE A 28 2.485 3.678 -4.718 1.00 0.00 H new ATOM 0 HA PHE A 28 3.080 3.004 -1.985 1.00 0.00 H new ATOM 0 HB2 PHE A 28 3.564 5.402 -3.743 1.00 0.00 H new ATOM 0 HB3 PHE A 28 3.799 5.516 -2.011 1.00 0.00 H new ATOM 0 HD1 PHE A 28 5.122 4.176 -5.157 1.00 0.00 H new ATOM 0 HD2 PHE A 28 5.545 4.113 -0.871 1.00 0.00 H new ATOM 0 HE1 PHE A 28 7.400 3.214 -5.396 1.00 0.00 H new ATOM 0 HE2 PHE A 28 7.831 3.169 -1.111 1.00 0.00 H new ATOM 0 HZ PHE A 28 8.761 2.722 -3.373 1.00 0.00 H new ATOM 459 N GLU A 29 0.344 4.506 -2.471 1.00 0.00 N ATOM 460 CA GLU A 29 -0.954 4.875 -1.881 1.00 0.00 C ATOM 461 C GLU A 29 -1.941 3.691 -1.949 1.00 0.00 C ATOM 462 O GLU A 29 -1.795 2.814 -2.808 1.00 0.00 O ATOM 463 CB GLU A 29 -1.478 6.128 -2.613 1.00 0.00 C ATOM 464 CG GLU A 29 -2.793 6.720 -2.080 1.00 0.00 C ATOM 465 CD GLU A 29 -2.703 7.084 -0.587 1.00 0.00 C ATOM 466 OE1 GLU A 29 -3.007 6.214 0.264 1.00 0.00 O ATOM 467 OE2 GLU A 29 -2.320 8.234 -0.259 1.00 0.00 O ATOM 0 H GLU A 29 0.288 4.393 -3.483 1.00 0.00 H new ATOM 0 HA GLU A 29 -0.841 5.112 -0.823 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -0.710 6.900 -2.566 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -1.615 5.879 -3.665 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -3.048 7.610 -2.655 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -3.600 6.002 -2.229 1.00 0.00 H new ATOM 474 N ARG A 30 -2.957 3.645 -1.076 1.00 0.00 N ATOM 475 CA ARG A 30 -3.928 2.535 -1.038 1.00 0.00 C ATOM 476 C ARG A 30 -4.682 2.356 -2.375 1.00 0.00 C ATOM 477 O ARG A 30 -4.933 3.343 -3.077 1.00 0.00 O ATOM 478 CB ARG A 30 -4.897 2.680 0.152 1.00 0.00 C ATOM 479 CG ARG A 30 -5.853 3.888 0.078 1.00 0.00 C ATOM 480 CD ARG A 30 -7.223 3.571 0.692 1.00 0.00 C ATOM 481 NE ARG A 30 -7.965 2.569 -0.106 1.00 0.00 N ATOM 482 CZ ARG A 30 -8.973 1.819 0.300 1.00 0.00 C ATOM 483 NH1 ARG A 30 -9.497 0.957 -0.518 1.00 0.00 N ATOM 484 NH2 ARG A 30 -9.478 1.905 1.499 1.00 0.00 N ATOM 0 H ARG A 30 -3.131 4.369 -0.379 1.00 0.00 H new ATOM 0 HA ARG A 30 -3.354 1.620 -0.889 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -5.492 1.770 0.228 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.312 2.756 1.069 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -5.408 4.735 0.600 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -5.982 4.186 -0.963 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -7.089 3.199 1.708 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -7.810 4.487 0.763 1.00 0.00 H new ATOM 0 HE ARG A 30 -7.665 2.445 -1.073 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -9.130 0.864 -1.465 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -10.276 0.373 -0.213 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -9.094 2.573 2.168 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -10.257 1.305 1.768 1.00 0.00 H new ATOM 498 N PRO A 31 -5.078 1.122 -2.741 1.00 0.00 N ATOM 499 CA PRO A 31 -5.859 0.853 -3.950 1.00 0.00 C ATOM 500 C PRO A 31 -7.280 1.430 -3.871 1.00 0.00 C ATOM 501 O PRO A 31 -7.902 1.439 -2.806 1.00 0.00 O ATOM 502 CB PRO A 31 -5.862 -0.671 -4.095 1.00 0.00 C ATOM 503 CG PRO A 31 -5.750 -1.147 -2.648 1.00 0.00 C ATOM 504 CD PRO A 31 -4.816 -0.117 -2.025 1.00 0.00 C ATOM 0 HA PRO A 31 -5.420 1.339 -4.822 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -6.775 -1.031 -4.570 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -5.027 -1.021 -4.702 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -6.720 -1.165 -2.152 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -5.340 -2.155 -2.584 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -5.011 -0.004 -0.959 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -3.774 -0.418 -2.128 1.00 0.00 H new