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 -173:sc= 0 (180deg=-0.0431) USER MOD Single : A 13 ASN : amide:sc= -0.106 K(o=-0.11,f=-7.7!) 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= 1.21 K(o=1.2,f=-7.5!) 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=-0.26) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0.396 X(o=0.4,f=0) USER MOD ----------------------------------------------------------------- ATOM 25 N LEU A 2 -9.299 -3.934 1.721 1.00 0.00 N ATOM 26 CA LEU A 2 -8.656 -3.748 0.409 1.00 0.00 C ATOM 27 C LEU A 2 -9.400 -4.512 -0.716 1.00 0.00 C ATOM 28 O LEU A 2 -10.154 -5.445 -0.411 1.00 0.00 O ATOM 29 CB LEU A 2 -7.183 -4.202 0.510 1.00 0.00 C ATOM 30 CG LEU A 2 -6.300 -3.426 1.508 1.00 0.00 C ATOM 31 CD1 LEU A 2 -4.968 -4.149 1.687 1.00 0.00 C ATOM 32 CD2 LEU A 2 -5.988 -2.016 1.014 1.00 0.00 C ATOM 0 HA LEU A 2 -8.699 -2.692 0.143 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -7.167 -5.256 0.786 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -6.732 -4.125 -0.479 1.00 0.00 H new ATOM 0 HG LEU A 2 -6.854 -3.368 2.445 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -4.347 -3.598 2.393 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -5.148 -5.154 2.070 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -4.457 -4.213 0.726 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -5.364 -1.504 1.746 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -5.459 -2.073 0.063 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -6.918 -1.463 0.880 1.00 0.00 H new ATOM 44 N PRO A 3 -9.207 -4.155 -2.005 1.00 0.00 N ATOM 45 CA PRO A 3 -9.830 -4.843 -3.143 1.00 0.00 C ATOM 46 C PRO A 3 -9.237 -6.252 -3.385 1.00 0.00 C ATOM 47 O PRO A 3 -8.227 -6.610 -2.767 1.00 0.00 O ATOM 48 CB PRO A 3 -9.637 -3.915 -4.356 1.00 0.00 C ATOM 49 CG PRO A 3 -9.120 -2.600 -3.777 1.00 0.00 C ATOM 50 CD PRO A 3 -8.419 -3.038 -2.501 1.00 0.00 C ATOM 0 HA PRO A 3 -10.887 -5.025 -2.951 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -8.927 -4.338 -5.066 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.575 -3.767 -4.892 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -8.435 -2.099 -4.462 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -9.932 -1.903 -3.572 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.390 -3.338 -2.699 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.381 -2.228 -1.773 1.00 0.00 H new ATOM 58 N PRO A 4 -9.812 -7.063 -4.297 1.00 0.00 N ATOM 59 CA PRO A 4 -9.361 -8.434 -4.559 1.00 0.00 C ATOM 60 C PRO A 4 -7.863 -8.554 -4.891 1.00 0.00 C ATOM 61 O PRO A 4 -7.346 -7.887 -5.792 1.00 0.00 O ATOM 62 CB PRO A 4 -10.247 -8.949 -5.700 1.00 0.00 C ATOM 63 CG PRO A 4 -11.539 -8.157 -5.511 1.00 0.00 C ATOM 64 CD PRO A 4 -11.029 -6.793 -5.051 1.00 0.00 C ATOM 0 HA PRO A 4 -9.463 -9.036 -3.656 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -9.798 -8.763 -6.676 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -10.417 -10.023 -5.627 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -12.110 -8.085 -6.437 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -12.192 -8.617 -4.769 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -10.827 -6.143 -5.902 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -11.769 -6.286 -4.432 1.00 0.00 H new ATOM 72 N GLY A 5 -7.165 -9.422 -4.154 1.00 0.00 N ATOM 73 CA GLY A 5 -5.732 -9.709 -4.309 1.00 0.00 C ATOM 74 C GLY A 5 -4.766 -8.736 -3.620 1.00 0.00 C ATOM 75 O GLY A 5 -3.580 -9.052 -3.516 1.00 0.00 O ATOM 0 H GLY A 5 -7.595 -9.965 -3.405 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.540 -10.711 -3.925 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.499 -9.726 -5.374 1.00 0.00 H new ATOM 79 N TRP A 6 -5.230 -7.581 -3.135 1.00 0.00 N ATOM 80 CA TRP A 6 -4.389 -6.577 -2.471 1.00 0.00 C ATOM 81 C TRP A 6 -4.049 -6.884 -1.003 1.00 0.00 C ATOM 82 O TRP A 6 -4.903 -7.322 -0.229 1.00 0.00 O ATOM 83 CB TRP A 6 -5.020 -5.187 -2.581 1.00 0.00 C ATOM 84 CG TRP A 6 -5.023 -4.564 -3.943 1.00 0.00 C ATOM 85 CD1 TRP A 6 -5.991 -4.725 -4.871 1.00 0.00 C ATOM 86 CD2 TRP A 6 -3.932 -3.879 -4.634 1.00 0.00 C ATOM 87 NE1 TRP A 6 -5.644 -4.067 -6.032 1.00 0.00 N ATOM 88 CE2 TRP A 6 -4.360 -3.575 -5.963 1.00 0.00 C ATOM 89 CE3 TRP A 6 -2.634 -3.463 -4.266 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -3.534 -2.927 -6.889 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -1.801 -2.792 -5.185 1.00 0.00 C ATOM 92 CH2 TRP A 6 -2.244 -2.529 -6.494 1.00 0.00 C ATOM 0 H TRP A 6 -6.212 -7.312 -3.192 1.00 0.00 H new ATOM 0 HA TRP A 6 -3.440 -6.608 -3.006 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -6.051 -5.251 -2.232 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.494 -4.518 -1.900 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -6.902 -5.286 -4.725 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -6.259 -3.959 -6.838 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -2.274 -3.661 -3.267 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -3.882 -2.735 -7.893 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.814 -2.477 -4.881 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -1.595 -2.023 -7.194 1.00 0.00 H new ATOM 103 N GLU A 7 -2.818 -6.566 -0.603 1.00 0.00 N ATOM 104 CA GLU A 7 -2.318 -6.567 0.778 1.00 0.00 C ATOM 105 C GLU A 7 -1.219 -5.508 0.991 1.00 0.00 C ATOM 106 O GLU A 7 -0.621 -5.008 0.032 1.00 0.00 O ATOM 107 CB GLU A 7 -1.780 -7.966 1.163 1.00 0.00 C ATOM 108 CG GLU A 7 -2.734 -8.803 2.033 1.00 0.00 C ATOM 109 CD GLU A 7 -3.063 -8.184 3.409 1.00 0.00 C ATOM 110 OE1 GLU A 7 -2.580 -7.078 3.754 1.00 0.00 O ATOM 111 OE2 GLU A 7 -3.839 -8.805 4.175 1.00 0.00 O ATOM 0 H GLU A 7 -2.099 -6.284 -1.270 1.00 0.00 H new ATOM 0 HA GLU A 7 -3.159 -6.315 1.424 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -1.561 -8.520 0.250 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.837 -7.844 1.696 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -3.665 -8.954 1.486 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.292 -9.787 2.189 1.00 0.00 H new ATOM 118 N LYS A 8 -0.932 -5.169 2.253 1.00 0.00 N ATOM 119 CA LYS A 8 0.232 -4.343 2.626 1.00 0.00 C ATOM 120 C LYS A 8 1.526 -5.160 2.604 1.00 0.00 C ATOM 121 O LYS A 8 1.530 -6.340 2.972 1.00 0.00 O ATOM 122 CB LYS A 8 0.031 -3.662 3.989 1.00 0.00 C ATOM 123 CG LYS A 8 -0.895 -2.447 3.839 1.00 0.00 C ATOM 124 CD LYS A 8 -1.345 -1.862 5.186 1.00 0.00 C ATOM 125 CE LYS A 8 -0.196 -1.162 5.923 1.00 0.00 C ATOM 126 NZ LYS A 8 -0.642 -0.609 7.228 1.00 0.00 N ATOM 0 H LYS A 8 -1.499 -5.458 3.050 1.00 0.00 H new ATOM 0 HA LYS A 8 0.322 -3.556 1.877 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.397 -4.370 4.699 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.993 -3.348 4.393 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.381 -1.674 3.268 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.774 -2.737 3.264 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.155 -1.152 5.020 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.744 -2.660 5.812 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.618 -1.869 6.085 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.199 -0.358 5.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.159 -0.143 7.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.402 0.084 7.070 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.996 -1.380 7.829 1.00 0.00 H new ATOM 140 N ARG A 9 2.629 -4.521 2.211 1.00 0.00 N ATOM 141 CA ARG A 9 3.980 -5.115 2.179 1.00 0.00 C ATOM 142 C ARG A 9 5.058 -4.092 2.556 1.00 0.00 C ATOM 143 O ARG A 9 4.886 -2.895 2.332 1.00 0.00 O ATOM 144 CB ARG A 9 4.190 -5.746 0.787 1.00 0.00 C ATOM 145 CG ARG A 9 5.531 -6.478 0.617 1.00 0.00 C ATOM 146 CD ARG A 9 5.556 -7.326 -0.664 1.00 0.00 C ATOM 147 NE ARG A 9 4.711 -8.534 -0.554 1.00 0.00 N ATOM 148 CZ ARG A 9 5.071 -9.724 -0.104 1.00 0.00 C ATOM 149 NH1 ARG A 9 6.265 -9.966 0.361 1.00 0.00 N ATOM 150 NH2 ARG A 9 4.222 -10.711 -0.108 1.00 0.00 N ATOM 0 H ARG A 9 2.614 -3.551 1.897 1.00 0.00 H new ATOM 0 HA ARG A 9 4.070 -5.898 2.932 1.00 0.00 H new ATOM 0 HB2 ARG A 9 3.379 -6.449 0.594 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.119 -4.963 0.032 1.00 0.00 H new ATOM 0 HG2 ARG A 9 6.342 -5.750 0.588 1.00 0.00 H new ATOM 0 HG3 ARG A 9 5.708 -7.118 1.481 1.00 0.00 H new ATOM 0 HD2 ARG A 9 5.214 -6.721 -1.504 1.00 0.00 H new ATOM 0 HD3 ARG A 9 6.582 -7.622 -0.881 1.00 0.00 H new ATOM 0 HE ARG A 9 3.742 -8.439 -0.859 1.00 0.00 H new ATOM 0 HH11 ARG A 9 6.963 -9.222 0.387 1.00 0.00 H new ATOM 0 HH12 ARG A 9 6.501 -10.899 0.699 1.00 0.00 H new ATOM 0 HH21 ARG A 9 3.275 -10.568 -0.459 1.00 0.00 H new ATOM 0 HH22 ARG A 9 4.504 -11.627 0.240 1.00 0.00 H new ATOM 164 N MET A 10 6.152 -4.560 3.159 1.00 0.00 N ATOM 165 CA MET A 10 7.308 -3.749 3.565 1.00 0.00 C ATOM 166 C MET A 10 8.545 -3.930 2.661 1.00 0.00 C ATOM 167 O MET A 10 8.919 -5.057 2.327 1.00 0.00 O ATOM 168 CB MET A 10 7.592 -4.005 5.055 1.00 0.00 C ATOM 169 CG MET A 10 8.769 -3.188 5.599 1.00 0.00 C ATOM 170 SD MET A 10 8.980 -3.242 7.402 1.00 0.00 S ATOM 171 CE MET A 10 7.602 -2.188 7.934 1.00 0.00 C ATOM 0 H MET A 10 6.264 -5.548 3.387 1.00 0.00 H new ATOM 0 HA MET A 10 7.057 -2.697 3.431 1.00 0.00 H new ATOM 0 HB2 MET A 10 6.698 -3.770 5.633 1.00 0.00 H new ATOM 0 HB3 MET A 10 7.797 -5.066 5.201 1.00 0.00 H new ATOM 0 HG2 MET A 10 9.686 -3.546 5.131 1.00 0.00 H new ATOM 0 HG3 MET A 10 8.641 -2.149 5.295 1.00 0.00 H new ATOM 0 HE1 MET A 10 7.667 -2.019 9.009 1.00 0.00 H new ATOM 0 HE2 MET A 10 7.653 -1.232 7.413 1.00 0.00 H new ATOM 0 HE3 MET A 10 6.657 -2.679 7.701 1.00 0.00 H new ATOM 181 N PHE A 11 9.201 -2.825 2.300 1.00 0.00 N ATOM 182 CA PHE A 11 10.509 -2.779 1.634 1.00 0.00 C ATOM 183 C PHE A 11 11.714 -3.114 2.535 1.00 0.00 C ATOM 184 O PHE A 11 11.628 -2.992 3.758 1.00 0.00 O ATOM 185 CB PHE A 11 10.707 -1.426 0.930 1.00 0.00 C ATOM 186 CG PHE A 11 9.947 -1.213 -0.363 1.00 0.00 C ATOM 187 CD1 PHE A 11 8.951 -0.222 -0.432 1.00 0.00 C ATOM 188 CD2 PHE A 11 10.279 -1.949 -1.518 1.00 0.00 C ATOM 189 CE1 PHE A 11 8.288 0.033 -1.644 1.00 0.00 C ATOM 190 CE2 PHE A 11 9.609 -1.699 -2.730 1.00 0.00 C ATOM 191 CZ PHE A 11 8.614 -0.707 -2.794 1.00 0.00 C ATOM 0 H PHE A 11 8.819 -1.895 2.471 1.00 0.00 H new ATOM 0 HA PHE A 11 10.484 -3.581 0.896 1.00 0.00 H new ATOM 0 HB2 PHE A 11 10.423 -0.636 1.625 1.00 0.00 H new ATOM 0 HB3 PHE A 11 11.770 -1.302 0.724 1.00 0.00 H new ATOM 0 HD1 PHE A 11 8.695 0.345 0.451 1.00 0.00 H new ATOM 0 HD2 PHE A 11 11.048 -2.706 -1.473 1.00 0.00 H new ATOM 0 HE1 PHE A 11 7.527 0.798 -1.692 1.00 0.00 H new ATOM 0 HE2 PHE A 11 9.859 -2.270 -3.612 1.00 0.00 H new ATOM 0 HZ PHE A 11 8.101 -0.514 -3.725 1.00 0.00 H new ATOM 201 N ALA A 12 12.870 -3.456 1.955 1.00 0.00 N ATOM 202 CA ALA A 12 14.102 -3.748 2.705 1.00 0.00 C ATOM 203 C ALA A 12 14.624 -2.563 3.560 1.00 0.00 C ATOM 204 O ALA A 12 15.343 -2.773 4.542 1.00 0.00 O ATOM 205 CB ALA A 12 15.164 -4.211 1.698 1.00 0.00 C ATOM 0 H ALA A 12 12.980 -3.539 0.944 1.00 0.00 H new ATOM 0 HA ALA A 12 13.876 -4.529 3.431 1.00 0.00 H new ATOM 0 HB1 ALA A 12 16.091 -4.436 2.225 1.00 0.00 H new ATOM 0 HB2 ALA A 12 14.813 -5.106 1.184 1.00 0.00 H new ATOM 0 HB3 ALA A 12 15.343 -3.421 0.969 1.00 0.00 H new ATOM 211 N ASN A 13 14.249 -1.326 3.212 1.00 0.00 N ATOM 212 CA ASN A 13 14.541 -0.093 3.961 1.00 0.00 C ATOM 213 C ASN A 13 13.565 0.206 5.128 1.00 0.00 C ATOM 214 O ASN A 13 13.780 1.170 5.869 1.00 0.00 O ATOM 215 CB ASN A 13 14.605 1.086 2.965 1.00 0.00 C ATOM 216 CG ASN A 13 13.325 1.294 2.165 1.00 0.00 C ATOM 217 OD1 ASN A 13 12.263 0.805 2.540 1.00 0.00 O ATOM 218 ND2 ASN A 13 13.420 2.015 1.061 1.00 0.00 N ATOM 0 H ASN A 13 13.710 -1.147 2.364 1.00 0.00 H new ATOM 0 HA ASN A 13 15.503 -0.238 4.452 1.00 0.00 H new ATOM 0 HB2 ASN A 13 14.830 2.000 3.514 1.00 0.00 H new ATOM 0 HB3 ASN A 13 15.430 0.919 2.273 1.00 0.00 H new ATOM 0 HD21 ASN A 13 12.593 2.182 0.488 1.00 0.00 H new ATOM 0 HD22 ASN A 13 14.320 2.405 0.782 1.00 0.00 H new ATOM 224 N GLY A 14 12.498 -0.584 5.299 1.00 0.00 N ATOM 225 CA GLY A 14 11.469 -0.391 6.332 1.00 0.00 C ATOM 226 C GLY A 14 10.262 0.475 5.927 1.00 0.00 C ATOM 227 O GLY A 14 9.497 0.887 6.803 1.00 0.00 O ATOM 0 H GLY A 14 12.320 -1.396 4.708 1.00 0.00 H new ATOM 0 HA2 GLY A 14 11.102 -1.370 6.639 1.00 0.00 H new ATOM 0 HA3 GLY A 14 11.939 0.061 7.205 1.00 0.00 H new ATOM 231 N THR A 15 10.052 0.741 4.632 1.00 0.00 N ATOM 232 CA THR A 15 8.930 1.560 4.120 1.00 0.00 C ATOM 233 C THR A 15 7.780 0.624 3.729 1.00 0.00 C ATOM 234 O THR A 15 8.001 -0.395 3.075 1.00 0.00 O ATOM 235 CB THR A 15 9.384 2.341 2.870 1.00 0.00 C ATOM 236 OG1 THR A 15 10.264 3.375 3.257 1.00 0.00 O ATOM 237 CG2 THR A 15 8.251 2.992 2.069 1.00 0.00 C ATOM 0 H THR A 15 10.662 0.391 3.894 1.00 0.00 H new ATOM 0 HA THR A 15 8.607 2.262 4.889 1.00 0.00 H new ATOM 0 HB THR A 15 9.853 1.596 2.227 1.00 0.00 H new ATOM 0 HG1 THR A 15 10.555 3.871 2.463 1.00 0.00 H new ATOM 0 HG21 THR A 15 8.668 3.518 1.210 1.00 0.00 H new ATOM 0 HG22 THR A 15 7.561 2.222 1.723 1.00 0.00 H new ATOM 0 HG23 THR A 15 7.717 3.700 2.703 1.00 0.00 H new ATOM 245 N VAL A 16 6.539 0.977 4.082 1.00 0.00 N ATOM 246 CA VAL A 16 5.329 0.205 3.734 1.00 0.00 C ATOM 247 C VAL A 16 4.681 0.745 2.454 1.00 0.00 C ATOM 248 O VAL A 16 4.629 1.957 2.227 1.00 0.00 O ATOM 249 CB VAL A 16 4.309 0.185 4.891 1.00 0.00 C ATOM 250 CG1 VAL A 16 3.047 -0.626 4.563 1.00 0.00 C ATOM 251 CG2 VAL A 16 4.901 -0.432 6.163 1.00 0.00 C ATOM 0 H VAL A 16 6.338 1.817 4.625 1.00 0.00 H new ATOM 0 HA VAL A 16 5.645 -0.823 3.554 1.00 0.00 H new ATOM 0 HB VAL A 16 4.051 1.233 5.044 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.368 -0.603 5.415 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.553 -0.194 3.693 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.324 -1.658 4.348 1.00 0.00 H new ATOM 0 HG21 VAL A 16 4.150 -0.427 6.953 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.208 -1.458 5.961 1.00 0.00 H new ATOM 0 HG23 VAL A 16 5.766 0.150 6.481 1.00 0.00 H new ATOM 261 N TYR A 17 4.161 -0.166 1.632 1.00 0.00 N ATOM 262 CA TYR A 17 3.439 0.102 0.386 1.00 0.00 C ATOM 263 C TYR A 17 2.357 -0.987 0.209 1.00 0.00 C ATOM 264 O TYR A 17 2.200 -1.888 1.042 1.00 0.00 O ATOM 265 CB TYR A 17 4.461 0.091 -0.768 1.00 0.00 C ATOM 266 CG TYR A 17 5.054 -1.261 -1.139 1.00 0.00 C ATOM 267 CD1 TYR A 17 6.073 -1.829 -0.348 1.00 0.00 C ATOM 268 CD2 TYR A 17 4.627 -1.925 -2.307 1.00 0.00 C ATOM 269 CE1 TYR A 17 6.677 -3.042 -0.731 1.00 0.00 C ATOM 270 CE2 TYR A 17 5.221 -3.144 -2.690 1.00 0.00 C ATOM 271 CZ TYR A 17 6.263 -3.694 -1.911 1.00 0.00 C ATOM 272 OH TYR A 17 6.879 -4.841 -2.303 1.00 0.00 O ATOM 0 H TYR A 17 4.235 -1.164 1.827 1.00 0.00 H new ATOM 0 HA TYR A 17 2.944 1.073 0.400 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.980 0.507 -1.653 1.00 0.00 H new ATOM 0 HB3 TYR A 17 5.279 0.762 -0.505 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.392 -1.332 0.556 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.841 -1.497 -2.911 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.457 -3.473 -0.121 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.880 -3.657 -3.577 1.00 0.00 H new ATOM 0 HH TYR A 17 6.473 -5.162 -3.135 1.00 0.00 H new ATOM 282 N TYR A 18 1.595 -0.902 -0.881 1.00 0.00 N ATOM 283 CA TYR A 18 0.513 -1.822 -1.234 1.00 0.00 C ATOM 284 C TYR A 18 0.869 -2.695 -2.441 1.00 0.00 C ATOM 285 O TYR A 18 1.440 -2.199 -3.416 1.00 0.00 O ATOM 286 CB TYR A 18 -0.786 -1.039 -1.470 1.00 0.00 C ATOM 287 CG TYR A 18 -1.286 -0.306 -0.240 1.00 0.00 C ATOM 288 CD1 TYR A 18 -2.122 -0.960 0.687 1.00 0.00 C ATOM 289 CD2 TYR A 18 -0.893 1.029 -0.014 1.00 0.00 C ATOM 290 CE1 TYR A 18 -2.570 -0.277 1.836 1.00 0.00 C ATOM 291 CE2 TYR A 18 -1.332 1.710 1.137 1.00 0.00 C ATOM 292 CZ TYR A 18 -2.175 1.059 2.063 1.00 0.00 C ATOM 293 OH TYR A 18 -2.601 1.722 3.172 1.00 0.00 O ATOM 0 H TYR A 18 1.719 -0.161 -1.570 1.00 0.00 H new ATOM 0 HA TYR A 18 0.363 -2.502 -0.396 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -0.625 -0.318 -2.272 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.559 -1.728 -1.811 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.419 -1.984 0.517 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -0.254 1.530 -0.726 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -3.216 -0.776 2.543 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -1.024 2.730 1.311 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.234 2.631 3.171 1.00 0.00 H new ATOM 303 N PHE A 19 0.520 -3.981 -2.396 1.00 0.00 N ATOM 304 CA PHE A 19 0.871 -4.967 -3.417 1.00 0.00 C ATOM 305 C PHE A 19 -0.259 -5.960 -3.718 1.00 0.00 C ATOM 306 O PHE A 19 -0.896 -6.472 -2.794 1.00 0.00 O ATOM 307 CB PHE A 19 2.173 -5.675 -3.017 1.00 0.00 C ATOM 308 CG PHE A 19 2.593 -6.740 -4.006 1.00 0.00 C ATOM 309 CD1 PHE A 19 3.129 -6.316 -5.232 1.00 0.00 C ATOM 310 CD2 PHE A 19 2.414 -8.115 -3.756 1.00 0.00 C ATOM 311 CE1 PHE A 19 3.486 -7.249 -6.213 1.00 0.00 C ATOM 312 CE2 PHE A 19 2.804 -9.055 -4.729 1.00 0.00 C ATOM 313 CZ PHE A 19 3.336 -8.624 -5.958 1.00 0.00 C ATOM 0 H PHE A 19 -0.027 -4.375 -1.631 1.00 0.00 H new ATOM 0 HA PHE A 19 1.029 -4.433 -4.354 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.969 -4.936 -2.927 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.046 -6.129 -2.034 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.267 -5.262 -5.420 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.980 -8.446 -2.824 1.00 0.00 H new ATOM 0 HE1 PHE A 19 3.875 -6.914 -7.163 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.694 -10.111 -4.531 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.629 -9.348 -6.704 1.00 0.00 H new ATOM 323 N ASN A 20 -0.506 -6.252 -4.996 1.00 0.00 N ATOM 324 CA ASN A 20 -1.492 -7.236 -5.433 1.00 0.00 C ATOM 325 C ASN A 20 -0.812 -8.568 -5.791 1.00 0.00 C ATOM 326 O ASN A 20 -0.031 -8.639 -6.742 1.00 0.00 O ATOM 327 CB ASN A 20 -2.288 -6.659 -6.609 1.00 0.00 C ATOM 328 CG ASN A 20 -3.529 -7.489 -6.881 1.00 0.00 C ATOM 329 OD1 ASN A 20 -3.466 -8.693 -7.078 1.00 0.00 O ATOM 330 ND2 ASN A 20 -4.688 -6.882 -6.905 1.00 0.00 N ATOM 0 H ASN A 20 -0.016 -5.802 -5.769 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.186 -7.450 -4.620 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.574 -5.630 -6.390 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.661 -6.632 -7.500 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -5.539 -7.414 -7.088 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.741 -5.877 -6.741 1.00 0.00 H new ATOM 337 N HIS A 21 -1.131 -9.640 -5.062 1.00 0.00 N ATOM 338 CA HIS A 21 -0.508 -10.958 -5.261 1.00 0.00 C ATOM 339 C HIS A 21 -1.011 -11.690 -6.522 1.00 0.00 C ATOM 340 O HIS A 21 -0.304 -12.545 -7.060 1.00 0.00 O ATOM 341 CB HIS A 21 -0.680 -11.795 -3.980 1.00 0.00 C ATOM 342 CG HIS A 21 -1.927 -12.653 -3.924 1.00 0.00 C ATOM 343 ND1 HIS A 21 -2.054 -13.936 -4.469 1.00 0.00 N ATOM 344 CD2 HIS A 21 -3.080 -12.348 -3.261 1.00 0.00 C ATOM 345 CE1 HIS A 21 -3.284 -14.363 -4.138 1.00 0.00 C ATOM 346 NE2 HIS A 21 -3.923 -13.428 -3.414 1.00 0.00 N ATOM 0 H HIS A 21 -1.827 -9.623 -4.317 1.00 0.00 H new ATOM 0 HA HIS A 21 0.556 -10.807 -5.446 1.00 0.00 H new ATOM 0 HB2 HIS A 21 0.190 -12.442 -3.870 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -0.686 -11.120 -3.124 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -3.291 -11.437 -2.721 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -3.700 -15.321 -4.414 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -4.870 -13.504 -3.042 1.00 0.00 H new ATOM 354 N ILE A 22 -2.208 -11.344 -7.012 1.00 0.00 N ATOM 355 CA ILE A 22 -2.859 -11.954 -8.182 1.00 0.00 C ATOM 356 C ILE A 22 -2.348 -11.329 -9.491 1.00 0.00 C ATOM 357 O ILE A 22 -2.109 -12.035 -10.474 1.00 0.00 O ATOM 358 CB ILE A 22 -4.398 -11.786 -8.058 1.00 0.00 C ATOM 359 CG1 ILE A 22 -4.905 -12.341 -6.702 1.00 0.00 C ATOM 360 CG2 ILE A 22 -5.112 -12.473 -9.236 1.00 0.00 C ATOM 361 CD1 ILE A 22 -6.425 -12.292 -6.497 1.00 0.00 C ATOM 0 H ILE A 22 -2.771 -10.605 -6.591 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.612 -13.015 -8.209 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.631 -10.722 -8.092 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.576 -13.376 -6.606 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.429 -11.780 -5.898 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.190 -12.345 -9.133 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -4.782 -12.025 -10.173 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -4.871 -13.536 -9.237 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.674 -12.703 -5.519 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.767 -11.258 -6.554 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.916 -12.879 -7.273 1.00 0.00 H new ATOM 373 N THR A 23 -2.155 -10.007 -9.494 1.00 0.00 N ATOM 374 CA THR A 23 -1.838 -9.187 -10.681 1.00 0.00 C ATOM 375 C THR A 23 -0.414 -8.629 -10.753 1.00 0.00 C ATOM 376 O THR A 23 -0.013 -8.088 -11.787 1.00 0.00 O ATOM 377 CB THR A 23 -2.875 -8.068 -10.876 1.00 0.00 C ATOM 378 OG1 THR A 23 -2.604 -7.016 -9.981 1.00 0.00 O ATOM 379 CG2 THR A 23 -4.325 -8.482 -10.629 1.00 0.00 C ATOM 0 H THR A 23 -2.216 -9.452 -8.641 1.00 0.00 H new ATOM 0 HA THR A 23 -1.892 -9.893 -11.509 1.00 0.00 H new ATOM 0 HB THR A 23 -2.782 -7.783 -11.924 1.00 0.00 H new ATOM 0 HG1 THR A 23 -3.264 -6.302 -10.106 1.00 0.00 H new ATOM 0 HG21 THR A 23 -4.980 -7.626 -10.791 1.00 0.00 H new ATOM 0 HG22 THR A 23 -4.597 -9.283 -11.317 1.00 0.00 H new ATOM 0 HG23 THR A 23 -4.433 -8.833 -9.603 1.00 0.00 H new ATOM 387 N ASN A 24 0.357 -8.760 -9.667 1.00 0.00 N ATOM 388 CA ASN A 24 1.685 -8.168 -9.460 1.00 0.00 C ATOM 389 C ASN A 24 1.726 -6.621 -9.506 1.00 0.00 C ATOM 390 O ASN A 24 2.811 -6.033 -9.573 1.00 0.00 O ATOM 391 CB ASN A 24 2.739 -8.858 -10.352 1.00 0.00 C ATOM 392 CG ASN A 24 2.811 -10.359 -10.122 1.00 0.00 C ATOM 393 OD1 ASN A 24 3.152 -10.833 -9.047 1.00 0.00 O ATOM 394 ND2 ASN A 24 2.536 -11.157 -11.130 1.00 0.00 N ATOM 0 H ASN A 24 0.055 -9.312 -8.864 1.00 0.00 H new ATOM 0 HA ASN A 24 1.955 -8.374 -8.424 1.00 0.00 H new ATOM 0 HB2 ASN A 24 2.505 -8.666 -11.399 1.00 0.00 H new ATOM 0 HB3 ASN A 24 3.717 -8.418 -10.158 1.00 0.00 H new ATOM 0 HD21 ASN A 24 2.607 -12.168 -11.014 1.00 0.00 H new ATOM 0 HD22 ASN A 24 2.251 -10.765 -12.028 1.00 0.00 H new ATOM 401 N ALA A 25 0.571 -5.942 -9.459 1.00 0.00 N ATOM 402 CA ALA A 25 0.496 -4.484 -9.334 1.00 0.00 C ATOM 403 C ALA A 25 1.010 -3.989 -7.963 1.00 0.00 C ATOM 404 O ALA A 25 0.918 -4.699 -6.959 1.00 0.00 O ATOM 405 CB ALA A 25 -0.949 -4.042 -9.591 1.00 0.00 C ATOM 0 H ALA A 25 -0.342 -6.394 -9.507 1.00 0.00 H new ATOM 0 HA ALA A 25 1.152 -4.031 -10.078 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -1.019 -2.958 -9.501 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -1.248 -4.343 -10.595 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.608 -4.510 -8.860 1.00 0.00 H new ATOM 411 N SER A 26 1.518 -2.754 -7.907 1.00 0.00 N ATOM 412 CA SER A 26 2.023 -2.110 -6.682 1.00 0.00 C ATOM 413 C SER A 26 1.702 -0.607 -6.635 1.00 0.00 C ATOM 414 O SER A 26 1.640 0.054 -7.678 1.00 0.00 O ATOM 415 CB SER A 26 3.532 -2.340 -6.516 1.00 0.00 C ATOM 416 OG SER A 26 4.278 -1.783 -7.588 1.00 0.00 O ATOM 0 H SER A 26 1.593 -2.157 -8.730 1.00 0.00 H new ATOM 0 HA SER A 26 1.503 -2.581 -5.847 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.864 -1.899 -5.576 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.731 -3.410 -6.454 1.00 0.00 H new ATOM 0 HG SER A 26 5.233 -1.950 -7.443 1.00 0.00 H new ATOM 422 N GLN A 27 1.505 -0.054 -5.432 1.00 0.00 N ATOM 423 CA GLN A 27 1.232 1.373 -5.192 1.00 0.00 C ATOM 424 C GLN A 27 1.767 1.892 -3.848 1.00 0.00 C ATOM 425 O GLN A 27 1.753 1.182 -2.842 1.00 0.00 O ATOM 426 CB GLN A 27 -0.282 1.667 -5.212 1.00 0.00 C ATOM 427 CG GLN A 27 -0.942 1.653 -6.594 1.00 0.00 C ATOM 428 CD GLN A 27 -2.433 2.018 -6.592 1.00 0.00 C ATOM 429 OE1 GLN A 27 -3.120 1.878 -7.596 1.00 0.00 O ATOM 430 NE2 GLN A 27 -2.992 2.562 -5.529 1.00 0.00 N ATOM 0 H GLN A 27 1.531 -0.601 -4.572 1.00 0.00 H new ATOM 0 HA GLN A 27 1.752 1.884 -6.002 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.785 0.933 -4.582 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.450 2.644 -4.759 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.411 2.350 -7.243 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.825 0.660 -7.028 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -2.447 2.693 -4.677 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -3.969 2.852 -5.559 1.00 0.00 H new ATOM 439 N PHE A 28 2.175 3.166 -3.820 1.00 0.00 N ATOM 440 CA PHE A 28 2.503 3.902 -2.588 1.00 0.00 C ATOM 441 C PHE A 28 1.301 4.502 -1.833 1.00 0.00 C ATOM 442 O PHE A 28 1.382 4.803 -0.641 1.00 0.00 O ATOM 443 CB PHE A 28 3.624 4.920 -2.840 1.00 0.00 C ATOM 444 CG PHE A 28 5.004 4.301 -2.964 1.00 0.00 C ATOM 445 CD1 PHE A 28 5.516 3.964 -4.232 1.00 0.00 C ATOM 446 CD2 PHE A 28 5.777 4.060 -1.811 1.00 0.00 C ATOM 447 CE1 PHE A 28 6.797 3.394 -4.348 1.00 0.00 C ATOM 448 CE2 PHE A 28 7.060 3.496 -1.929 1.00 0.00 C ATOM 449 CZ PHE A 28 7.569 3.163 -3.197 1.00 0.00 C ATOM 0 H PHE A 28 2.289 3.726 -4.665 1.00 0.00 H new ATOM 0 HA PHE A 28 2.874 3.150 -1.892 1.00 0.00 H new ATOM 0 HB2 PHE A 28 3.401 5.472 -3.753 1.00 0.00 H new ATOM 0 HB3 PHE A 28 3.634 5.644 -2.025 1.00 0.00 H new ATOM 0 HD1 PHE A 28 4.924 4.144 -5.117 1.00 0.00 H new ATOM 0 HD2 PHE A 28 5.384 4.308 -0.836 1.00 0.00 H new ATOM 0 HE1 PHE A 28 7.187 3.134 -5.321 1.00 0.00 H new ATOM 0 HE2 PHE A 28 7.655 3.319 -1.045 1.00 0.00 H new ATOM 0 HZ PHE A 28 8.554 2.729 -3.286 1.00 0.00 H new ATOM 459 N GLU A 29 0.174 4.650 -2.536 1.00 0.00 N ATOM 460 CA GLU A 29 -1.139 5.068 -2.017 1.00 0.00 C ATOM 461 C GLU A 29 -2.120 3.880 -2.050 1.00 0.00 C ATOM 462 O GLU A 29 -1.952 2.971 -2.869 1.00 0.00 O ATOM 463 CB GLU A 29 -1.628 6.267 -2.849 1.00 0.00 C ATOM 464 CG GLU A 29 -2.983 6.838 -2.394 1.00 0.00 C ATOM 465 CD GLU A 29 -3.381 8.152 -3.102 1.00 0.00 C ATOM 466 OE1 GLU A 29 -2.615 8.692 -3.941 1.00 0.00 O ATOM 467 OE2 GLU A 29 -4.490 8.668 -2.816 1.00 0.00 O ATOM 0 H GLU A 29 0.148 4.472 -3.540 1.00 0.00 H new ATOM 0 HA GLU A 29 -1.068 5.382 -0.976 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -0.879 7.057 -2.802 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -1.706 5.963 -3.893 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -3.758 6.092 -2.572 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -2.949 7.013 -1.319 1.00 0.00 H new ATOM 474 N ARG A 30 -3.140 3.848 -1.178 1.00 0.00 N ATOM 475 CA ARG A 30 -4.019 2.669 -1.063 1.00 0.00 C ATOM 476 C ARG A 30 -4.768 2.344 -2.378 1.00 0.00 C ATOM 477 O ARG A 30 -5.150 3.258 -3.117 1.00 0.00 O ATOM 478 CB ARG A 30 -4.965 2.767 0.146 1.00 0.00 C ATOM 479 CG ARG A 30 -6.121 3.780 0.009 1.00 0.00 C ATOM 480 CD ARG A 30 -7.422 3.243 0.619 1.00 0.00 C ATOM 481 NE ARG A 30 -7.937 2.062 -0.115 1.00 0.00 N ATOM 482 CZ ARG A 30 -8.613 1.047 0.389 1.00 0.00 C ATOM 483 NH1 ARG A 30 -8.906 0.935 1.652 1.00 0.00 N ATOM 484 NH2 ARG A 30 -9.021 0.099 -0.396 1.00 0.00 N ATOM 0 H ARG A 30 -3.376 4.615 -0.548 1.00 0.00 H new ATOM 0 HA ARG A 30 -3.363 1.818 -0.878 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -5.390 1.781 0.332 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.376 3.032 1.024 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -5.847 4.713 0.501 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.281 4.009 -1.045 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -7.249 2.974 1.661 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -8.176 4.030 0.613 1.00 0.00 H new ATOM 0 HE ARG A 30 -7.749 2.031 -1.117 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -8.610 1.656 2.310 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -9.432 0.126 1.984 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -8.819 0.141 -1.395 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -9.544 -0.689 -0.015 1.00 0.00 H new ATOM 498 N PRO A 31 -4.995 1.054 -2.684 1.00 0.00 N ATOM 499 CA PRO A 31 -5.674 0.606 -3.901 1.00 0.00 C ATOM 500 C PRO A 31 -7.191 0.842 -3.892 1.00 0.00 C ATOM 501 O PRO A 31 -7.814 0.970 -2.833 1.00 0.00 O ATOM 502 CB PRO A 31 -5.358 -0.886 -3.998 1.00 0.00 C ATOM 503 CG PRO A 31 -5.186 -1.304 -2.542 1.00 0.00 C ATOM 504 CD PRO A 31 -4.516 -0.089 -1.925 1.00 0.00 C ATOM 0 HA PRO A 31 -5.322 1.179 -4.759 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -6.164 -1.437 -4.482 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -4.454 -1.069 -4.578 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -6.142 -1.524 -2.068 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -4.570 -2.198 -2.447 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -4.773 0.006 -0.870 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -3.430 -0.170 -1.982 1.00 0.00 H new