USER MOD reduce.3.24.130724 H: found=0, std=0, add=410, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 410 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 36 HIS : no HE2:sc= -1.71! C(o=-3.6!,f=-18!) USER MOD Set 1.2: A 60 TYR OH : rot -25:sc= -1.86! USER MOD Single : A 14 SER OG : rot 18:sc= 0.554 USER MOD Single : A 17 CYS SG : rot 180:sc= -0.289 USER MOD Single : A 18 SER OG : rot 180:sc= 0.117 USER MOD Single : A 20 GLN : amide:sc= 0 K(o=0,f=-0.99) USER MOD Single : A 23 MET CE :methyl -178:sc= 0 (180deg=-0.0039) USER MOD Single : A 28 MET CE :methyl -111:sc=-0.00303 (180deg=-2.68!) USER MOD Single : A 31 SER OG : rot 180:sc= -0.0505 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 ASN : amide:sc= -0.0216 K(o=-0.022,f=-1.2!) USER MOD Single : A 42 GLN : amide:sc= -0.423 X(o=-0.42,f=-0.22) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 161:sc= 0.58 (180deg=0.205) USER MOD Single : A 63 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 64 SER OG : rot -84:sc= 1.3 USER MOD Single : A 65 MET CE :methyl -166:sc=-0.000582 (180deg=-0.39) USER MOD Single : A 67 THR OG1 : rot 180:sc= -0.366 USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 72 GLN :FLIP amide:sc= -0.645 F(o=-3.2!,f=-0.65) USER MOD Single : A 76 HIS : no HD1:sc= -0.301 X(o=-0.3,f=-0.016) USER MOD ----------------------------------------------------------------- ATOM 23 N SER A 14 7.309 0.356 -7.399 1.00 0.00 N ATOM 24 CA SER A 14 6.145 -0.554 -7.186 1.00 0.00 C ATOM 25 C SER A 14 5.591 -0.338 -5.774 1.00 0.00 C ATOM 26 O SER A 14 6.221 0.289 -4.946 1.00 0.00 O ATOM 27 CB SER A 14 6.597 -2.009 -7.352 1.00 0.00 C ATOM 28 OG SER A 14 7.550 -2.086 -8.404 1.00 0.00 O ATOM 0 HA SER A 14 5.367 -0.337 -7.918 1.00 0.00 H new ATOM 0 HB2 SER A 14 7.033 -2.375 -6.423 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.740 -2.645 -7.574 1.00 0.00 H new ATOM 0 HG SER A 14 7.905 -1.192 -8.590 1.00 0.00 H new ATOM 34 N ILE A 15 4.410 -0.841 -5.497 1.00 0.00 N ATOM 35 CA ILE A 15 3.804 -0.652 -4.138 1.00 0.00 C ATOM 36 C ILE A 15 3.236 -1.979 -3.622 1.00 0.00 C ATOM 37 O ILE A 15 2.419 -2.609 -4.262 1.00 0.00 O ATOM 38 CB ILE A 15 2.667 0.375 -4.235 1.00 0.00 C ATOM 39 CG1 ILE A 15 3.156 1.642 -4.986 1.00 0.00 C ATOM 40 CG2 ILE A 15 2.211 0.752 -2.820 1.00 0.00 C ATOM 41 CD1 ILE A 15 2.852 1.528 -6.489 1.00 0.00 C ATOM 0 H ILE A 15 3.839 -1.374 -6.153 1.00 0.00 H new ATOM 0 HA ILE A 15 4.573 -0.301 -3.450 1.00 0.00 H new ATOM 0 HB ILE A 15 1.833 -0.058 -4.787 1.00 0.00 H new ATOM 0 HG12 ILE A 15 2.668 2.526 -4.576 1.00 0.00 H new ATOM 0 HG13 ILE A 15 4.228 1.771 -4.834 1.00 0.00 H new ATOM 0 HG21 ILE A 15 1.403 1.481 -2.880 1.00 0.00 H new ATOM 0 HG22 ILE A 15 1.857 -0.139 -2.302 1.00 0.00 H new ATOM 0 HG23 ILE A 15 3.048 1.182 -2.270 1.00 0.00 H new ATOM 0 HD11 ILE A 15 3.202 2.425 -7.000 1.00 0.00 H new ATOM 0 HD12 ILE A 15 3.361 0.656 -6.898 1.00 0.00 H new ATOM 0 HD13 ILE A 15 1.777 1.422 -6.636 1.00 0.00 H new ATOM 53 N TRP A 16 3.652 -2.389 -2.452 1.00 0.00 N ATOM 54 CA TRP A 16 3.133 -3.658 -1.856 1.00 0.00 C ATOM 55 C TRP A 16 3.100 -3.487 -0.337 1.00 0.00 C ATOM 56 O TRP A 16 4.070 -3.065 0.261 1.00 0.00 O ATOM 57 CB TRP A 16 4.057 -4.825 -2.216 1.00 0.00 C ATOM 58 CG TRP A 16 4.248 -4.887 -3.699 1.00 0.00 C ATOM 59 CD1 TRP A 16 5.064 -4.074 -4.406 1.00 0.00 C ATOM 60 CD2 TRP A 16 3.644 -5.802 -4.665 1.00 0.00 C ATOM 61 NE1 TRP A 16 4.998 -4.425 -5.741 1.00 0.00 N ATOM 62 CE2 TRP A 16 4.138 -5.483 -5.953 1.00 0.00 C ATOM 63 CE3 TRP A 16 2.724 -6.863 -4.555 1.00 0.00 C ATOM 64 CZ2 TRP A 16 3.737 -6.190 -7.087 1.00 0.00 C ATOM 65 CZ3 TRP A 16 2.321 -7.576 -5.695 1.00 0.00 C ATOM 66 CH2 TRP A 16 2.826 -7.241 -6.957 1.00 0.00 C ATOM 0 H TRP A 16 4.335 -1.895 -1.878 1.00 0.00 H new ATOM 0 HA TRP A 16 2.136 -3.871 -2.242 1.00 0.00 H new ATOM 0 HB2 TRP A 16 5.021 -4.703 -1.722 1.00 0.00 H new ATOM 0 HB3 TRP A 16 3.631 -5.762 -1.856 1.00 0.00 H new ATOM 0 HD1 TRP A 16 5.669 -3.280 -3.995 1.00 0.00 H new ATOM 0 HE1 TRP A 16 5.522 -3.958 -6.481 1.00 0.00 H new ATOM 0 HE3 TRP A 16 2.326 -7.130 -3.587 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 4.128 -5.927 -8.059 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 1.616 -8.389 -5.598 1.00 0.00 H new ATOM 0 HH2 TRP A 16 2.512 -7.795 -7.829 1.00 0.00 H new ATOM 77 N CYS A 17 1.993 -3.792 0.295 1.00 0.00 N ATOM 78 CA CYS A 17 1.899 -3.626 1.782 1.00 0.00 C ATOM 79 C CYS A 17 1.246 -4.856 2.418 1.00 0.00 C ATOM 80 O CYS A 17 0.389 -5.493 1.837 1.00 0.00 O ATOM 81 CB CYS A 17 1.054 -2.388 2.092 1.00 0.00 C ATOM 82 SG CYS A 17 1.835 -0.928 1.361 1.00 0.00 S ATOM 0 H CYS A 17 1.149 -4.149 -0.153 1.00 0.00 H new ATOM 0 HA CYS A 17 2.902 -3.511 2.192 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.047 -2.513 1.694 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.957 -2.261 3.170 1.00 0.00 H new ATOM 0 HG CYS A 17 1.117 0.124 1.621 1.00 0.00 H new ATOM 88 N SER A 18 1.637 -5.178 3.622 1.00 0.00 N ATOM 89 CA SER A 18 1.042 -6.347 4.328 1.00 0.00 C ATOM 90 C SER A 18 -0.376 -5.961 4.782 1.00 0.00 C ATOM 91 O SER A 18 -0.722 -4.797 4.801 1.00 0.00 O ATOM 92 CB SER A 18 1.939 -6.699 5.538 1.00 0.00 C ATOM 93 OG SER A 18 3.100 -5.880 5.502 1.00 0.00 O ATOM 0 H SER A 18 2.350 -4.675 4.151 1.00 0.00 H new ATOM 0 HA SER A 18 0.980 -7.219 3.677 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.395 -6.542 6.469 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.219 -7.752 5.506 1.00 0.00 H new ATOM 0 HG SER A 18 3.675 -6.094 6.266 1.00 0.00 H new ATOM 99 N PRO A 19 -1.196 -6.919 5.136 1.00 0.00 N ATOM 100 CA PRO A 19 -2.593 -6.645 5.581 1.00 0.00 C ATOM 101 C PRO A 19 -2.618 -5.801 6.859 1.00 0.00 C ATOM 102 O PRO A 19 -3.556 -5.075 7.117 1.00 0.00 O ATOM 103 CB PRO A 19 -3.185 -8.043 5.826 1.00 0.00 C ATOM 104 CG PRO A 19 -1.997 -8.915 6.066 1.00 0.00 C ATOM 105 CD PRO A 19 -0.898 -8.358 5.165 1.00 0.00 C ATOM 0 HA PRO A 19 -3.159 -6.072 4.846 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -3.858 -8.044 6.683 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -3.762 -8.386 4.967 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -1.697 -8.890 7.113 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -2.216 -9.954 5.822 1.00 0.00 H new ATOM 0 HD2 PRO A 19 0.095 -8.557 5.568 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -0.931 -8.798 4.168 1.00 0.00 H new ATOM 113 N GLN A 20 -1.587 -5.890 7.656 1.00 0.00 N ATOM 114 CA GLN A 20 -1.549 -5.093 8.911 1.00 0.00 C ATOM 115 C GLN A 20 -1.628 -3.613 8.550 1.00 0.00 C ATOM 116 O GLN A 20 -2.345 -2.846 9.163 1.00 0.00 O ATOM 117 CB GLN A 20 -0.233 -5.375 9.644 1.00 0.00 C ATOM 118 CG GLN A 20 -0.173 -4.564 10.941 1.00 0.00 C ATOM 119 CD GLN A 20 1.139 -4.870 11.667 1.00 0.00 C ATOM 120 OE1 GLN A 20 1.654 -5.966 11.576 1.00 0.00 O ATOM 121 NE2 GLN A 20 1.705 -3.938 12.382 1.00 0.00 N ATOM 0 H GLN A 20 -0.772 -6.480 7.491 1.00 0.00 H new ATOM 0 HA GLN A 20 -2.386 -5.361 9.556 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -0.152 -6.439 9.866 1.00 0.00 H new ATOM 0 HB3 GLN A 20 0.611 -5.117 9.005 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -0.241 -3.499 10.721 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -1.022 -4.812 11.579 1.00 0.00 H new ATOM 0 HE21 GLN A 20 1.271 -3.018 12.457 1.00 0.00 H new ATOM 0 HE22 GLN A 20 2.582 -4.129 12.866 1.00 0.00 H new ATOM 130 N GLU A 21 -0.905 -3.207 7.549 1.00 0.00 N ATOM 131 CA GLU A 21 -0.952 -1.781 7.141 1.00 0.00 C ATOM 132 C GLU A 21 -2.327 -1.486 6.543 1.00 0.00 C ATOM 133 O GLU A 21 -2.904 -0.441 6.764 1.00 0.00 O ATOM 134 CB GLU A 21 0.119 -1.521 6.079 1.00 0.00 C ATOM 135 CG GLU A 21 1.519 -1.631 6.702 1.00 0.00 C ATOM 136 CD GLU A 21 1.906 -3.105 6.865 1.00 0.00 C ATOM 137 OE1 GLU A 21 1.199 -3.950 6.340 1.00 0.00 O ATOM 138 OE2 GLU A 21 2.907 -3.363 7.515 1.00 0.00 O ATOM 0 H GLU A 21 -0.285 -3.799 6.997 1.00 0.00 H new ATOM 0 HA GLU A 21 -0.772 -1.143 8.006 1.00 0.00 H new ATOM 0 HB2 GLU A 21 0.017 -2.239 5.265 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -0.019 -0.529 5.648 1.00 0.00 H new ATOM 0 HG2 GLU A 21 2.248 -1.123 6.071 1.00 0.00 H new ATOM 0 HG3 GLU A 21 1.535 -1.133 7.671 1.00 0.00 H new ATOM 145 N ILE A 22 -2.847 -2.404 5.773 1.00 0.00 N ATOM 146 CA ILE A 22 -4.177 -2.187 5.136 1.00 0.00 C ATOM 147 C ILE A 22 -5.297 -2.268 6.179 1.00 0.00 C ATOM 148 O ILE A 22 -6.100 -1.364 6.300 1.00 0.00 O ATOM 149 CB ILE A 22 -4.408 -3.255 4.074 1.00 0.00 C ATOM 150 CG1 ILE A 22 -3.303 -3.155 3.017 1.00 0.00 C ATOM 151 CG2 ILE A 22 -5.764 -3.015 3.409 1.00 0.00 C ATOM 152 CD1 ILE A 22 -3.354 -4.360 2.072 1.00 0.00 C ATOM 0 H ILE A 22 -2.406 -3.298 5.557 1.00 0.00 H new ATOM 0 HA ILE A 22 -4.188 -1.196 4.683 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.393 -4.244 4.532 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -3.419 -2.233 2.447 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -2.329 -3.108 3.504 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.936 -3.776 2.648 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -6.552 -3.069 4.160 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -5.772 -2.029 2.945 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -2.562 -4.273 1.328 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -3.214 -5.277 2.644 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -4.322 -4.389 1.571 1.00 0.00 H new ATOM 164 N MET A 23 -5.381 -3.344 6.928 1.00 0.00 N ATOM 165 CA MET A 23 -6.476 -3.458 7.934 1.00 0.00 C ATOM 166 C MET A 23 -6.447 -2.249 8.866 1.00 0.00 C ATOM 167 O MET A 23 -7.433 -1.917 9.494 1.00 0.00 O ATOM 168 CB MET A 23 -6.319 -4.763 8.729 1.00 0.00 C ATOM 169 CG MET A 23 -5.052 -4.728 9.594 1.00 0.00 C ATOM 170 SD MET A 23 -5.450 -4.053 11.228 1.00 0.00 S ATOM 171 CE MET A 23 -5.688 -5.634 12.079 1.00 0.00 C ATOM 0 H MET A 23 -4.743 -4.139 6.884 1.00 0.00 H new ATOM 0 HA MET A 23 -7.439 -3.479 7.424 1.00 0.00 H new ATOM 0 HB2 MET A 23 -7.193 -4.915 9.363 1.00 0.00 H new ATOM 0 HB3 MET A 23 -6.272 -5.608 8.043 1.00 0.00 H new ATOM 0 HG2 MET A 23 -4.640 -5.732 9.695 1.00 0.00 H new ATOM 0 HG3 MET A 23 -4.288 -4.117 9.113 1.00 0.00 H new ATOM 0 HE1 MET A 23 -5.981 -5.450 13.113 1.00 0.00 H new ATOM 0 HE2 MET A 23 -6.470 -6.204 11.576 1.00 0.00 H new ATOM 0 HE3 MET A 23 -4.757 -6.201 12.061 1.00 0.00 H new ATOM 181 N ALA A 24 -5.338 -1.562 8.941 1.00 0.00 N ATOM 182 CA ALA A 24 -5.278 -0.353 9.807 1.00 0.00 C ATOM 183 C ALA A 24 -5.907 0.811 9.038 1.00 0.00 C ATOM 184 O ALA A 24 -6.154 1.874 9.574 1.00 0.00 O ATOM 185 CB ALA A 24 -3.818 -0.024 10.127 1.00 0.00 C ATOM 0 H ALA A 24 -4.477 -1.786 8.442 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.814 -0.527 10.740 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -3.775 0.861 10.761 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -3.361 -0.866 10.648 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -3.277 0.167 9.200 1.00 0.00 H new ATOM 191 N ALA A 25 -6.168 0.601 7.775 1.00 0.00 N ATOM 192 CA ALA A 25 -6.784 1.672 6.940 1.00 0.00 C ATOM 193 C ALA A 25 -8.303 1.660 7.126 1.00 0.00 C ATOM 194 O ALA A 25 -8.945 0.635 7.002 1.00 0.00 O ATOM 195 CB ALA A 25 -6.457 1.424 5.467 1.00 0.00 C ATOM 0 H ALA A 25 -5.979 -0.273 7.283 1.00 0.00 H new ATOM 0 HA ALA A 25 -6.386 2.639 7.247 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -6.908 2.207 4.857 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -5.376 1.433 5.328 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -6.854 0.455 5.164 1.00 0.00 H new ATOM 201 N ASP A 26 -8.886 2.791 7.412 1.00 0.00 N ATOM 202 CA ASP A 26 -10.364 2.840 7.590 1.00 0.00 C ATOM 203 C ASP A 26 -11.041 2.403 6.291 1.00 0.00 C ATOM 204 O ASP A 26 -12.160 1.930 6.287 1.00 0.00 O ATOM 205 CB ASP A 26 -10.790 4.267 7.933 1.00 0.00 C ATOM 206 CG ASP A 26 -10.310 5.222 6.839 1.00 0.00 C ATOM 207 OD1 ASP A 26 -9.367 4.874 6.149 1.00 0.00 O ATOM 208 OD2 ASP A 26 -10.895 6.285 6.709 1.00 0.00 O ATOM 0 H ASP A 26 -8.404 3.682 7.530 1.00 0.00 H new ATOM 0 HA ASP A 26 -10.658 2.172 8.399 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -11.875 4.321 8.027 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -10.372 4.561 8.896 1.00 0.00 H new ATOM 213 N GLY A 27 -10.366 2.561 5.188 1.00 0.00 N ATOM 214 CA GLY A 27 -10.959 2.160 3.882 1.00 0.00 C ATOM 215 C GLY A 27 -11.289 0.666 3.907 1.00 0.00 C ATOM 216 O GLY A 27 -12.229 0.221 3.280 1.00 0.00 O ATOM 0 H GLY A 27 -9.425 2.952 5.134 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -11.862 2.739 3.688 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -10.261 2.375 3.073 1.00 0.00 H new ATOM 220 N MET A 28 -10.512 -0.110 4.624 1.00 0.00 N ATOM 221 CA MET A 28 -10.755 -1.586 4.700 1.00 0.00 C ATOM 222 C MET A 28 -11.027 -1.981 6.165 1.00 0.00 C ATOM 223 O MET A 28 -10.103 -2.233 6.913 1.00 0.00 O ATOM 224 CB MET A 28 -9.504 -2.321 4.198 1.00 0.00 C ATOM 225 CG MET A 28 -8.897 -1.563 3.019 1.00 0.00 C ATOM 226 SD MET A 28 -10.168 -1.261 1.766 1.00 0.00 S ATOM 227 CE MET A 28 -9.090 -0.568 0.482 1.00 0.00 C ATOM 0 H MET A 28 -9.712 0.219 5.165 1.00 0.00 H new ATOM 0 HA MET A 28 -11.614 -1.855 4.085 1.00 0.00 H new ATOM 0 HB2 MET A 28 -8.773 -2.406 5.003 1.00 0.00 H new ATOM 0 HB3 MET A 28 -9.764 -3.335 3.895 1.00 0.00 H new ATOM 0 HG2 MET A 28 -8.477 -0.617 3.360 1.00 0.00 H new ATOM 0 HG3 MET A 28 -8.077 -2.138 2.588 1.00 0.00 H new ATOM 0 HE1 MET A 28 -9.307 0.493 0.359 1.00 0.00 H new ATOM 0 HE2 MET A 28 -8.048 -0.694 0.775 1.00 0.00 H new ATOM 0 HE3 MET A 28 -9.267 -1.086 -0.460 1.00 0.00 H new ATOM 237 N PRO A 29 -12.273 -2.031 6.592 1.00 0.00 N ATOM 238 CA PRO A 29 -12.612 -2.395 8.000 1.00 0.00 C ATOM 239 C PRO A 29 -12.570 -3.904 8.225 1.00 0.00 C ATOM 240 O PRO A 29 -12.700 -4.682 7.300 1.00 0.00 O ATOM 241 CB PRO A 29 -14.040 -1.882 8.163 1.00 0.00 C ATOM 242 CG PRO A 29 -14.634 -2.027 6.801 1.00 0.00 C ATOM 243 CD PRO A 29 -13.496 -1.756 5.807 1.00 0.00 C ATOM 0 HA PRO A 29 -11.906 -1.971 8.714 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -14.591 -2.463 8.903 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -14.056 -0.845 8.497 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -15.045 -3.027 6.660 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -15.453 -1.323 6.656 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -13.565 -2.404 4.933 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -13.517 -0.728 5.445 1.00 0.00 H new ATOM 251 N GLY A 30 -12.373 -4.320 9.445 1.00 0.00 N ATOM 252 CA GLY A 30 -12.297 -5.776 9.755 1.00 0.00 C ATOM 253 C GLY A 30 -10.863 -6.088 10.152 1.00 0.00 C ATOM 254 O GLY A 30 -9.955 -5.335 9.857 1.00 0.00 O ATOM 0 H GLY A 30 -12.260 -3.705 10.251 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -12.982 -6.032 10.563 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -12.592 -6.368 8.888 1.00 0.00 H new ATOM 258 N SER A 31 -10.638 -7.169 10.830 1.00 0.00 N ATOM 259 CA SER A 31 -9.251 -7.494 11.251 1.00 0.00 C ATOM 260 C SER A 31 -8.447 -7.994 10.051 1.00 0.00 C ATOM 261 O SER A 31 -8.772 -7.721 8.912 1.00 0.00 O ATOM 262 CB SER A 31 -9.286 -8.577 12.328 1.00 0.00 C ATOM 263 OG SER A 31 -9.519 -9.840 11.718 1.00 0.00 O ATOM 0 H SER A 31 -11.350 -7.842 11.112 1.00 0.00 H new ATOM 0 HA SER A 31 -8.778 -6.597 11.650 1.00 0.00 H new ATOM 0 HB2 SER A 31 -8.343 -8.593 12.875 1.00 0.00 H new ATOM 0 HB3 SER A 31 -10.071 -8.360 13.053 1.00 0.00 H new ATOM 0 HG SER A 31 -9.540 -10.537 12.407 1.00 0.00 H new ATOM 269 N VAL A 32 -7.387 -8.707 10.303 1.00 0.00 N ATOM 270 CA VAL A 32 -6.539 -9.210 9.189 1.00 0.00 C ATOM 271 C VAL A 32 -7.372 -10.104 8.262 1.00 0.00 C ATOM 272 O VAL A 32 -7.459 -9.863 7.075 1.00 0.00 O ATOM 273 CB VAL A 32 -5.375 -9.996 9.801 1.00 0.00 C ATOM 274 CG1 VAL A 32 -4.436 -10.518 8.710 1.00 0.00 C ATOM 275 CG2 VAL A 32 -4.599 -9.069 10.739 1.00 0.00 C ATOM 0 H VAL A 32 -7.070 -8.964 11.238 1.00 0.00 H new ATOM 0 HA VAL A 32 -6.153 -8.382 8.595 1.00 0.00 H new ATOM 0 HB VAL A 32 -5.771 -10.851 10.349 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -3.618 -11.073 9.169 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -4.988 -11.176 8.039 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -4.033 -9.678 8.145 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -3.766 -9.615 11.183 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -4.216 -8.218 10.175 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -5.261 -8.713 11.528 1.00 0.00 H new ATOM 285 N ALA A 33 -7.990 -11.129 8.784 1.00 0.00 N ATOM 286 CA ALA A 33 -8.814 -12.021 7.916 1.00 0.00 C ATOM 287 C ALA A 33 -9.973 -11.224 7.310 1.00 0.00 C ATOM 288 O ALA A 33 -10.333 -11.408 6.166 1.00 0.00 O ATOM 289 CB ALA A 33 -9.373 -13.174 8.752 1.00 0.00 C ATOM 0 H ALA A 33 -7.961 -11.387 9.770 1.00 0.00 H new ATOM 0 HA ALA A 33 -8.191 -12.419 7.115 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -9.975 -13.825 8.118 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -8.550 -13.745 9.181 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -9.994 -12.774 9.554 1.00 0.00 H new ATOM 295 N GLY A 34 -10.571 -10.346 8.065 1.00 0.00 N ATOM 296 CA GLY A 34 -11.708 -9.556 7.513 1.00 0.00 C ATOM 297 C GLY A 34 -11.280 -8.916 6.193 1.00 0.00 C ATOM 298 O GLY A 34 -12.010 -8.927 5.221 1.00 0.00 O ATOM 0 H GLY A 34 -10.325 -10.141 9.033 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -12.572 -10.201 7.355 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -12.011 -8.786 8.223 1.00 0.00 H new ATOM 302 N VAL A 35 -10.094 -8.375 6.142 1.00 0.00 N ATOM 303 CA VAL A 35 -9.617 -7.755 4.875 1.00 0.00 C ATOM 304 C VAL A 35 -9.528 -8.844 3.801 1.00 0.00 C ATOM 305 O VAL A 35 -9.877 -8.638 2.657 1.00 0.00 O ATOM 306 CB VAL A 35 -8.232 -7.136 5.105 1.00 0.00 C ATOM 307 CG1 VAL A 35 -7.605 -6.738 3.762 1.00 0.00 C ATOM 308 CG2 VAL A 35 -8.371 -5.893 5.993 1.00 0.00 C ATOM 0 H VAL A 35 -9.437 -8.336 6.921 1.00 0.00 H new ATOM 0 HA VAL A 35 -10.307 -6.975 4.552 1.00 0.00 H new ATOM 0 HB VAL A 35 -7.590 -7.868 5.595 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -6.622 -6.300 3.935 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -7.502 -7.622 3.132 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -8.245 -6.010 3.263 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -7.388 -5.452 6.158 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -9.018 -5.166 5.502 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -8.806 -6.177 6.951 1.00 0.00 H new ATOM 318 N HIS A 36 -9.070 -10.008 4.168 1.00 0.00 N ATOM 319 CA HIS A 36 -8.970 -11.117 3.180 1.00 0.00 C ATOM 320 C HIS A 36 -10.365 -11.456 2.656 1.00 0.00 C ATOM 321 O HIS A 36 -10.546 -11.765 1.495 1.00 0.00 O ATOM 322 CB HIS A 36 -8.367 -12.358 3.847 1.00 0.00 C ATOM 323 CG HIS A 36 -6.892 -12.167 4.034 1.00 0.00 C ATOM 324 ND1 HIS A 36 -6.365 -11.301 4.977 1.00 0.00 N ATOM 325 CD2 HIS A 36 -5.818 -12.737 3.409 1.00 0.00 C ATOM 326 CE1 HIS A 36 -5.023 -11.378 4.890 1.00 0.00 C ATOM 327 NE2 HIS A 36 -4.637 -12.241 3.948 1.00 0.00 N ATOM 0 H HIS A 36 -8.760 -10.239 5.112 1.00 0.00 H new ATOM 0 HA HIS A 36 -8.330 -10.804 2.355 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -8.845 -12.533 4.811 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -8.554 -13.239 3.233 1.00 0.00 H new ATOM 0 HD1 HIS A 36 -6.896 -10.713 5.620 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -5.878 -13.465 2.614 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -4.342 -10.811 5.507 1.00 0.00 H new ATOM 335 N TYR A 37 -11.350 -11.426 3.511 1.00 0.00 N ATOM 336 CA TYR A 37 -12.727 -11.777 3.072 1.00 0.00 C ATOM 337 C TYR A 37 -13.120 -10.920 1.865 1.00 0.00 C ATOM 338 O TYR A 37 -13.439 -11.436 0.811 1.00 0.00 O ATOM 339 CB TYR A 37 -13.704 -11.511 4.218 1.00 0.00 C ATOM 340 CG TYR A 37 -15.055 -12.087 3.874 1.00 0.00 C ATOM 341 CD1 TYR A 37 -15.990 -11.319 3.172 1.00 0.00 C ATOM 342 CD2 TYR A 37 -15.369 -13.398 4.255 1.00 0.00 C ATOM 343 CE1 TYR A 37 -17.241 -11.860 2.852 1.00 0.00 C ATOM 344 CE2 TYR A 37 -16.619 -13.939 3.936 1.00 0.00 C ATOM 345 CZ TYR A 37 -17.555 -13.170 3.234 1.00 0.00 C ATOM 346 OH TYR A 37 -18.789 -13.704 2.918 1.00 0.00 O ATOM 0 H TYR A 37 -11.259 -11.173 4.495 1.00 0.00 H new ATOM 0 HA TYR A 37 -12.760 -12.830 2.793 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -13.330 -11.958 5.139 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -13.789 -10.439 4.396 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -15.747 -10.309 2.877 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -14.646 -13.991 4.795 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -17.964 -11.267 2.311 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -16.862 -14.949 4.231 1.00 0.00 H new ATOM 0 HH TYR A 37 -18.844 -14.623 3.255 1.00 0.00 H new ATOM 356 N ARG A 38 -13.095 -9.620 1.994 1.00 0.00 N ATOM 357 CA ARG A 38 -13.465 -8.763 0.832 1.00 0.00 C ATOM 358 C ARG A 38 -12.405 -8.908 -0.267 1.00 0.00 C ATOM 359 O ARG A 38 -12.718 -8.947 -1.441 1.00 0.00 O ATOM 360 CB ARG A 38 -13.582 -7.294 1.269 1.00 0.00 C ATOM 361 CG ARG A 38 -12.224 -6.770 1.739 1.00 0.00 C ATOM 362 CD ARG A 38 -12.386 -5.349 2.287 1.00 0.00 C ATOM 363 NE ARG A 38 -12.630 -4.404 1.159 1.00 0.00 N ATOM 364 CZ ARG A 38 -13.094 -3.207 1.399 1.00 0.00 C ATOM 365 NH1 ARG A 38 -13.356 -2.841 2.622 1.00 0.00 N ATOM 366 NH2 ARG A 38 -13.297 -2.375 0.415 1.00 0.00 N ATOM 0 H ARG A 38 -12.837 -9.119 2.844 1.00 0.00 H new ATOM 0 HA ARG A 38 -14.432 -9.083 0.443 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -13.946 -6.688 0.439 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -14.312 -7.204 2.073 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -11.817 -7.424 2.510 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -11.515 -6.773 0.911 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -13.217 -5.312 2.992 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -11.490 -5.055 2.834 1.00 0.00 H new ATOM 0 HE ARG A 38 -12.435 -4.693 0.200 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -13.199 -3.490 3.393 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -13.718 -1.906 2.808 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -13.093 -2.659 -0.543 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -13.659 -1.440 0.604 1.00 0.00 H new ATOM 380 N ALA A 39 -11.154 -8.973 0.103 1.00 0.00 N ATOM 381 CA ALA A 39 -10.073 -9.098 -0.919 1.00 0.00 C ATOM 382 C ALA A 39 -10.401 -10.221 -1.905 1.00 0.00 C ATOM 383 O ALA A 39 -10.162 -10.102 -3.091 1.00 0.00 O ATOM 384 CB ALA A 39 -8.745 -9.409 -0.224 1.00 0.00 C ATOM 0 H ALA A 39 -10.833 -8.945 1.071 1.00 0.00 H new ATOM 0 HA ALA A 39 -9.995 -8.157 -1.464 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -7.956 -9.500 -0.971 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -8.499 -8.603 0.467 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -8.833 -10.345 0.327 1.00 0.00 H new ATOM 390 N ASN A 40 -10.929 -11.317 -1.435 1.00 0.00 N ATOM 391 CA ASN A 40 -11.249 -12.443 -2.356 1.00 0.00 C ATOM 392 C ASN A 40 -12.301 -11.997 -3.370 1.00 0.00 C ATOM 393 O ASN A 40 -12.236 -12.336 -4.535 1.00 0.00 O ATOM 394 CB ASN A 40 -11.798 -13.613 -1.538 1.00 0.00 C ATOM 395 CG ASN A 40 -10.675 -14.221 -0.696 1.00 0.00 C ATOM 396 OD1 ASN A 40 -9.532 -14.242 -1.110 1.00 0.00 O ATOM 397 ND2 ASN A 40 -10.951 -14.710 0.481 1.00 0.00 N ATOM 0 H ASN A 40 -11.153 -11.481 -0.453 1.00 0.00 H new ATOM 0 HA ASN A 40 -10.347 -12.749 -2.886 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -12.606 -13.271 -0.892 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -12.219 -14.368 -2.202 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -10.208 -15.110 1.054 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -11.910 -14.692 0.829 1.00 0.00 H new ATOM 404 N VAL A 41 -13.273 -11.242 -2.940 1.00 0.00 N ATOM 405 CA VAL A 41 -14.325 -10.782 -3.887 1.00 0.00 C ATOM 406 C VAL A 41 -13.690 -9.853 -4.924 1.00 0.00 C ATOM 407 O VAL A 41 -14.006 -9.905 -6.096 1.00 0.00 O ATOM 408 CB VAL A 41 -15.406 -10.025 -3.110 1.00 0.00 C ATOM 409 CG1 VAL A 41 -16.461 -9.488 -4.081 1.00 0.00 C ATOM 410 CG2 VAL A 41 -16.068 -10.975 -2.111 1.00 0.00 C ATOM 0 H VAL A 41 -13.384 -10.925 -1.977 1.00 0.00 H new ATOM 0 HA VAL A 41 -14.774 -11.638 -4.390 1.00 0.00 H new ATOM 0 HB VAL A 41 -14.952 -9.190 -2.577 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -17.228 -8.950 -3.524 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -15.989 -8.812 -4.794 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -16.918 -10.319 -4.618 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -16.838 -10.440 -1.556 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -16.520 -11.809 -2.647 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -15.318 -11.354 -1.417 1.00 0.00 H new ATOM 420 N GLN A 42 -12.789 -9.008 -4.501 1.00 0.00 N ATOM 421 CA GLN A 42 -12.121 -8.077 -5.459 1.00 0.00 C ATOM 422 C GLN A 42 -10.943 -8.794 -6.125 1.00 0.00 C ATOM 423 O GLN A 42 -10.362 -9.704 -5.568 1.00 0.00 O ATOM 424 CB GLN A 42 -11.615 -6.846 -4.703 1.00 0.00 C ATOM 425 CG GLN A 42 -12.805 -6.061 -4.144 1.00 0.00 C ATOM 426 CD GLN A 42 -13.624 -5.474 -5.296 1.00 0.00 C ATOM 427 OE1 GLN A 42 -14.829 -5.628 -5.338 1.00 0.00 O ATOM 428 NE2 GLN A 42 -13.019 -4.806 -6.238 1.00 0.00 N ATOM 0 H GLN A 42 -12.485 -8.921 -3.531 1.00 0.00 H new ATOM 0 HA GLN A 42 -12.833 -7.764 -6.223 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -10.954 -7.151 -3.892 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -11.030 -6.213 -5.370 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -13.431 -6.715 -3.536 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -12.452 -5.262 -3.492 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -12.008 -4.677 -6.203 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -13.557 -4.413 -7.010 1.00 0.00 H new ATOM 437 N GLY A 43 -10.587 -8.395 -7.320 1.00 0.00 N ATOM 438 CA GLY A 43 -9.449 -9.059 -8.031 1.00 0.00 C ATOM 439 C GLY A 43 -8.149 -8.294 -7.768 1.00 0.00 C ATOM 440 O GLY A 43 -7.462 -7.889 -8.685 1.00 0.00 O ATOM 0 H GLY A 43 -11.035 -7.637 -7.836 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -9.349 -10.090 -7.691 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -9.649 -9.094 -9.102 1.00 0.00 H new ATOM 444 N TRP A 44 -7.798 -8.100 -6.525 1.00 0.00 N ATOM 445 CA TRP A 44 -6.534 -7.370 -6.213 1.00 0.00 C ATOM 446 C TRP A 44 -5.338 -8.263 -6.551 1.00 0.00 C ATOM 447 O TRP A 44 -5.407 -9.470 -6.438 1.00 0.00 O ATOM 448 CB TRP A 44 -6.466 -7.059 -4.715 1.00 0.00 C ATOM 449 CG TRP A 44 -7.514 -6.073 -4.310 1.00 0.00 C ATOM 450 CD1 TRP A 44 -8.534 -5.630 -5.081 1.00 0.00 C ATOM 451 CD2 TRP A 44 -7.651 -5.403 -3.025 1.00 0.00 C ATOM 452 NE1 TRP A 44 -9.292 -4.734 -4.343 1.00 0.00 N ATOM 453 CE2 TRP A 44 -8.784 -4.561 -3.069 1.00 0.00 C ATOM 454 CE3 TRP A 44 -6.902 -5.451 -1.837 1.00 0.00 C ATOM 455 CZ2 TRP A 44 -9.163 -3.791 -1.967 1.00 0.00 C ATOM 456 CZ3 TRP A 44 -7.275 -4.681 -0.729 1.00 0.00 C ATOM 457 CH2 TRP A 44 -8.405 -3.851 -0.791 1.00 0.00 C ATOM 0 H TRP A 44 -8.330 -8.414 -5.714 1.00 0.00 H new ATOM 0 HA TRP A 44 -6.512 -6.448 -6.794 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -6.592 -7.980 -4.145 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -5.480 -6.665 -4.469 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -8.726 -5.925 -6.102 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -10.123 -4.260 -4.697 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -6.031 -6.087 -1.778 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -10.034 -3.154 -2.021 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -6.690 -4.726 0.178 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -8.690 -3.260 0.067 1.00 0.00 H new ATOM 468 N THR A 45 -4.228 -7.685 -6.924 1.00 0.00 N ATOM 469 CA THR A 45 -3.026 -8.519 -7.214 1.00 0.00 C ATOM 470 C THR A 45 -2.431 -8.937 -5.864 1.00 0.00 C ATOM 471 O THR A 45 -2.267 -8.122 -4.977 1.00 0.00 O ATOM 472 CB THR A 45 -2.013 -7.700 -8.039 1.00 0.00 C ATOM 473 OG1 THR A 45 -2.331 -7.824 -9.418 1.00 0.00 O ATOM 474 CG2 THR A 45 -0.576 -8.194 -7.803 1.00 0.00 C ATOM 0 H THR A 45 -4.102 -6.680 -7.040 1.00 0.00 H new ATOM 0 HA THR A 45 -3.284 -9.403 -7.797 1.00 0.00 H new ATOM 0 HB THR A 45 -2.073 -6.658 -7.726 1.00 0.00 H new ATOM 0 HG1 THR A 45 -1.692 -7.304 -9.949 1.00 0.00 H new ATOM 0 HG21 THR A 45 0.116 -7.598 -8.398 1.00 0.00 H new ATOM 0 HG22 THR A 45 -0.326 -8.094 -6.747 1.00 0.00 H new ATOM 0 HG23 THR A 45 -0.498 -9.241 -8.097 1.00 0.00 H new ATOM 482 N LYS A 46 -2.148 -10.205 -5.686 1.00 0.00 N ATOM 483 CA LYS A 46 -1.611 -10.678 -4.368 1.00 0.00 C ATOM 484 C LYS A 46 -0.423 -11.618 -4.567 1.00 0.00 C ATOM 485 O LYS A 46 -0.280 -12.263 -5.586 1.00 0.00 O ATOM 486 CB LYS A 46 -2.711 -11.460 -3.644 1.00 0.00 C ATOM 487 CG LYS A 46 -3.987 -10.628 -3.575 1.00 0.00 C ATOM 488 CD LYS A 46 -5.111 -11.481 -2.983 1.00 0.00 C ATOM 489 CE LYS A 46 -6.442 -10.737 -3.109 1.00 0.00 C ATOM 490 NZ LYS A 46 -6.794 -10.594 -4.550 1.00 0.00 N ATOM 0 H LYS A 46 -2.265 -10.931 -6.392 1.00 0.00 H new ATOM 0 HA LYS A 46 -1.291 -9.809 -3.793 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -2.906 -12.397 -4.166 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -2.382 -11.719 -2.638 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -3.825 -9.742 -2.962 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -4.263 -10.281 -4.570 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -5.167 -12.438 -3.502 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -4.903 -11.699 -1.936 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -7.227 -11.281 -2.584 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -6.368 -9.755 -2.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -7.810 -10.392 -4.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -6.247 -9.813 -4.965 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -6.570 -11.477 -5.051 1.00 0.00 H new ATOM 504 N ARG A 47 0.399 -11.732 -3.558 1.00 0.00 N ATOM 505 CA ARG A 47 1.561 -12.662 -3.609 1.00 0.00 C ATOM 506 C ARG A 47 1.728 -13.241 -2.202 1.00 0.00 C ATOM 507 O ARG A 47 1.866 -12.520 -1.234 1.00 0.00 O ATOM 508 CB ARG A 47 2.835 -11.927 -4.062 1.00 0.00 C ATOM 509 CG ARG A 47 3.189 -10.788 -3.100 1.00 0.00 C ATOM 510 CD ARG A 47 4.323 -9.956 -3.710 1.00 0.00 C ATOM 511 NE ARG A 47 4.762 -8.912 -2.741 1.00 0.00 N ATOM 512 CZ ARG A 47 5.908 -8.308 -2.910 1.00 0.00 C ATOM 513 NH1 ARG A 47 6.671 -8.624 -3.920 1.00 0.00 N ATOM 514 NH2 ARG A 47 6.292 -7.390 -2.065 1.00 0.00 N ATOM 0 H ARG A 47 0.311 -11.210 -2.686 1.00 0.00 H new ATOM 0 HA ARG A 47 1.389 -13.458 -4.334 1.00 0.00 H new ATOM 0 HB2 ARG A 47 3.665 -12.632 -4.116 1.00 0.00 H new ATOM 0 HB3 ARG A 47 2.690 -11.527 -5.066 1.00 0.00 H new ATOM 0 HG2 ARG A 47 2.316 -10.161 -2.921 1.00 0.00 H new ATOM 0 HG3 ARG A 47 3.495 -11.191 -2.135 1.00 0.00 H new ATOM 0 HD2 ARG A 47 5.162 -10.602 -3.967 1.00 0.00 H new ATOM 0 HD3 ARG A 47 3.986 -9.488 -4.635 1.00 0.00 H new ATOM 0 HE ARG A 47 4.169 -8.670 -1.947 1.00 0.00 H new ATOM 0 HH11 ARG A 47 6.373 -9.343 -4.579 1.00 0.00 H new ATOM 0 HH12 ARG A 47 7.566 -8.152 -4.051 1.00 0.00 H new ATOM 0 HH21 ARG A 47 5.697 -7.145 -1.273 1.00 0.00 H new ATOM 0 HH22 ARG A 47 7.187 -6.918 -2.196 1.00 0.00 H new ATOM 678 N VAL A 58 0.880 -12.635 3.529 1.00 0.00 N ATOM 679 CA VAL A 58 0.587 -12.317 2.096 1.00 0.00 C ATOM 680 C VAL A 58 0.566 -10.791 1.928 1.00 0.00 C ATOM 681 O VAL A 58 0.446 -10.068 2.894 1.00 0.00 O ATOM 682 CB VAL A 58 -0.781 -12.897 1.727 1.00 0.00 C ATOM 683 CG1 VAL A 58 -1.834 -12.374 2.703 1.00 0.00 C ATOM 684 CG2 VAL A 58 -1.152 -12.478 0.303 1.00 0.00 C ATOM 0 HA VAL A 58 1.349 -12.748 1.446 1.00 0.00 H new ATOM 0 HB VAL A 58 -0.739 -13.985 1.783 1.00 0.00 H new ATOM 0 HG11 VAL A 58 -2.809 -12.786 2.442 1.00 0.00 H new ATOM 0 HG12 VAL A 58 -1.572 -12.676 3.717 1.00 0.00 H new ATOM 0 HG13 VAL A 58 -1.873 -11.286 2.647 1.00 0.00 H new ATOM 0 HG21 VAL A 58 -2.126 -12.893 0.044 1.00 0.00 H new ATOM 0 HG22 VAL A 58 -1.193 -11.390 0.243 1.00 0.00 H new ATOM 0 HG23 VAL A 58 -0.402 -12.852 -0.393 1.00 0.00 H new ATOM 694 N GLU A 59 0.708 -10.291 0.718 1.00 0.00 N ATOM 695 CA GLU A 59 0.720 -8.798 0.506 1.00 0.00 C ATOM 696 C GLU A 59 -0.233 -8.395 -0.630 1.00 0.00 C ATOM 697 O GLU A 59 -0.517 -9.166 -1.524 1.00 0.00 O ATOM 698 CB GLU A 59 2.137 -8.360 0.131 1.00 0.00 C ATOM 699 CG GLU A 59 3.059 -8.494 1.343 1.00 0.00 C ATOM 700 CD GLU A 59 4.505 -8.245 0.908 1.00 0.00 C ATOM 701 OE1 GLU A 59 4.713 -7.989 -0.266 1.00 0.00 O ATOM 702 OE2 GLU A 59 5.379 -8.318 1.756 1.00 0.00 O ATOM 0 H GLU A 59 0.816 -10.848 -0.130 1.00 0.00 H new ATOM 0 HA GLU A 59 0.394 -8.316 1.428 1.00 0.00 H new ATOM 0 HB2 GLU A 59 2.511 -8.971 -0.691 1.00 0.00 H new ATOM 0 HB3 GLU A 59 2.128 -7.327 -0.218 1.00 0.00 H new ATOM 0 HG2 GLU A 59 2.771 -7.780 2.114 1.00 0.00 H new ATOM 0 HG3 GLU A 59 2.964 -9.489 1.778 1.00 0.00 H new ATOM 709 N TYR A 60 -0.713 -7.168 -0.599 1.00 0.00 N ATOM 710 CA TYR A 60 -1.637 -6.659 -1.666 1.00 0.00 C ATOM 711 C TYR A 60 -1.033 -5.378 -2.255 1.00 0.00 C ATOM 712 O TYR A 60 -0.491 -4.562 -1.535 1.00 0.00 O ATOM 713 CB TYR A 60 -2.996 -6.323 -1.048 1.00 0.00 C ATOM 714 CG TYR A 60 -3.495 -7.498 -0.242 1.00 0.00 C ATOM 715 CD1 TYR A 60 -2.969 -7.746 1.031 1.00 0.00 C ATOM 716 CD2 TYR A 60 -4.484 -8.338 -0.767 1.00 0.00 C ATOM 717 CE1 TYR A 60 -3.431 -8.836 1.779 1.00 0.00 C ATOM 718 CE2 TYR A 60 -4.944 -9.428 -0.021 1.00 0.00 C ATOM 719 CZ TYR A 60 -4.417 -9.678 1.252 1.00 0.00 C ATOM 720 OH TYR A 60 -4.874 -10.751 1.990 1.00 0.00 O ATOM 0 H TYR A 60 -0.499 -6.490 0.132 1.00 0.00 H new ATOM 0 HA TYR A 60 -1.766 -7.416 -2.440 1.00 0.00 H new ATOM 0 HB2 TYR A 60 -2.908 -5.443 -0.410 1.00 0.00 H new ATOM 0 HB3 TYR A 60 -3.712 -6.078 -1.832 1.00 0.00 H new ATOM 0 HD1 TYR A 60 -2.207 -7.097 1.436 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -4.892 -8.144 -1.748 1.00 0.00 H new ATOM 0 HE1 TYR A 60 -3.027 -9.027 2.762 1.00 0.00 H new ATOM 0 HE2 TYR A 60 -5.706 -10.077 -0.427 1.00 0.00 H new ATOM 0 HH TYR A 60 -4.183 -11.027 2.628 1.00 0.00 H new ATOM 730 N ASP A 61 -1.112 -5.185 -3.550 1.00 0.00 N ATOM 731 CA ASP A 61 -0.526 -3.945 -4.162 1.00 0.00 C ATOM 732 C ASP A 61 -1.611 -2.877 -4.341 1.00 0.00 C ATOM 733 O ASP A 61 -2.679 -3.134 -4.861 1.00 0.00 O ATOM 734 CB ASP A 61 0.093 -4.281 -5.521 1.00 0.00 C ATOM 735 CG ASP A 61 -1.005 -4.679 -6.503 1.00 0.00 C ATOM 736 OD1 ASP A 61 -2.068 -5.064 -6.048 1.00 0.00 O ATOM 737 OD2 ASP A 61 -0.763 -4.591 -7.697 1.00 0.00 O ATOM 0 H ASP A 61 -1.554 -5.827 -4.208 1.00 0.00 H new ATOM 0 HA ASP A 61 0.246 -3.557 -3.497 1.00 0.00 H new ATOM 0 HB2 ASP A 61 0.642 -3.421 -5.904 1.00 0.00 H new ATOM 0 HB3 ASP A 61 0.810 -5.095 -5.413 1.00 0.00 H new ATOM 742 N VAL A 62 -1.336 -1.677 -3.909 1.00 0.00 N ATOM 743 CA VAL A 62 -2.325 -0.567 -4.038 1.00 0.00 C ATOM 744 C VAL A 62 -2.491 -0.182 -5.510 1.00 0.00 C ATOM 745 O VAL A 62 -3.452 0.457 -5.892 1.00 0.00 O ATOM 746 CB VAL A 62 -1.823 0.650 -3.257 1.00 0.00 C ATOM 747 CG1 VAL A 62 -2.931 1.700 -3.170 1.00 0.00 C ATOM 748 CG2 VAL A 62 -1.410 0.226 -1.845 1.00 0.00 C ATOM 0 H VAL A 62 -0.456 -1.414 -3.466 1.00 0.00 H new ATOM 0 HA VAL A 62 -3.285 -0.896 -3.641 1.00 0.00 H new ATOM 0 HB VAL A 62 -0.962 1.074 -3.773 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -2.570 2.565 -2.613 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -3.219 2.010 -4.175 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -3.796 1.275 -2.660 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -1.053 1.096 -1.294 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -2.268 -0.204 -1.329 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -0.614 -0.516 -1.906 1.00 0.00 H new ATOM 758 N MET A 63 -1.540 -0.528 -6.329 1.00 0.00 N ATOM 759 CA MET A 63 -1.611 -0.145 -7.768 1.00 0.00 C ATOM 760 C MET A 63 -2.719 -0.931 -8.479 1.00 0.00 C ATOM 761 O MET A 63 -3.062 -0.636 -9.608 1.00 0.00 O ATOM 762 CB MET A 63 -0.257 -0.454 -8.421 1.00 0.00 C ATOM 763 CG MET A 63 -0.102 0.349 -9.713 1.00 0.00 C ATOM 764 SD MET A 63 0.103 2.101 -9.309 1.00 0.00 S ATOM 765 CE MET A 63 0.424 2.685 -10.990 1.00 0.00 C ATOM 0 H MET A 63 -0.712 -1.062 -6.064 1.00 0.00 H new ATOM 0 HA MET A 63 -1.838 0.918 -7.851 1.00 0.00 H new ATOM 0 HB2 MET A 63 0.552 -0.210 -7.732 1.00 0.00 H new ATOM 0 HB3 MET A 63 -0.182 -1.520 -8.635 1.00 0.00 H new ATOM 0 HG2 MET A 63 0.760 -0.009 -10.276 1.00 0.00 H new ATOM 0 HG3 MET A 63 -0.977 0.211 -10.348 1.00 0.00 H new ATOM 0 HE1 MET A 63 0.583 3.763 -10.976 1.00 0.00 H new ATOM 0 HE2 MET A 63 1.313 2.192 -11.383 1.00 0.00 H new ATOM 0 HE3 MET A 63 -0.430 2.452 -11.625 1.00 0.00 H new ATOM 775 N SER A 64 -3.286 -1.923 -7.834 1.00 0.00 N ATOM 776 CA SER A 64 -4.378 -2.725 -8.478 1.00 0.00 C ATOM 777 C SER A 64 -5.729 -2.381 -7.837 1.00 0.00 C ATOM 778 O SER A 64 -6.771 -2.756 -8.339 1.00 0.00 O ATOM 779 CB SER A 64 -4.094 -4.215 -8.285 1.00 0.00 C ATOM 780 OG SER A 64 -4.206 -4.542 -6.906 1.00 0.00 O ATOM 0 H SER A 64 -3.040 -2.213 -6.888 1.00 0.00 H new ATOM 0 HA SER A 64 -4.414 -2.489 -9.542 1.00 0.00 H new ATOM 0 HB2 SER A 64 -4.797 -4.809 -8.869 1.00 0.00 H new ATOM 0 HB3 SER A 64 -3.095 -4.456 -8.647 1.00 0.00 H new ATOM 0 HG SER A 64 -3.361 -4.341 -6.452 1.00 0.00 H new ATOM 786 N MET A 65 -5.728 -1.676 -6.737 1.00 0.00 N ATOM 787 CA MET A 65 -7.022 -1.321 -6.080 1.00 0.00 C ATOM 788 C MET A 65 -7.675 -0.137 -6.825 1.00 0.00 C ATOM 789 O MET A 65 -6.991 0.794 -7.201 1.00 0.00 O ATOM 790 CB MET A 65 -6.758 -0.908 -4.625 1.00 0.00 C ATOM 791 CG MET A 65 -6.256 -2.107 -3.807 1.00 0.00 C ATOM 792 SD MET A 65 -6.662 -1.842 -2.057 1.00 0.00 S ATOM 793 CE MET A 65 -4.978 -1.789 -1.388 1.00 0.00 C ATOM 0 H MET A 65 -4.892 -1.331 -6.266 1.00 0.00 H new ATOM 0 HA MET A 65 -7.687 -2.184 -6.107 1.00 0.00 H new ATOM 0 HB2 MET A 65 -6.020 -0.107 -4.597 1.00 0.00 H new ATOM 0 HB3 MET A 65 -7.673 -0.515 -4.181 1.00 0.00 H new ATOM 0 HG2 MET A 65 -6.718 -3.027 -4.165 1.00 0.00 H new ATOM 0 HG3 MET A 65 -5.179 -2.222 -3.930 1.00 0.00 H new ATOM 0 HE1 MET A 65 -5.015 -1.882 -0.303 1.00 0.00 H new ATOM 0 HE2 MET A 65 -4.396 -2.612 -1.803 1.00 0.00 H new ATOM 0 HE3 MET A 65 -4.510 -0.842 -1.656 1.00 0.00 H new ATOM 803 N PRO A 66 -8.982 -0.142 -7.033 1.00 0.00 N ATOM 804 CA PRO A 66 -9.673 0.986 -7.730 1.00 0.00 C ATOM 805 C PRO A 66 -9.194 2.356 -7.228 1.00 0.00 C ATOM 806 O PRO A 66 -8.537 2.459 -6.212 1.00 0.00 O ATOM 807 CB PRO A 66 -11.151 0.769 -7.388 1.00 0.00 C ATOM 808 CG PRO A 66 -11.284 -0.708 -7.214 1.00 0.00 C ATOM 809 CD PRO A 66 -9.944 -1.197 -6.642 1.00 0.00 C ATOM 0 HA PRO A 66 -9.472 0.990 -8.801 1.00 0.00 H new ATOM 0 HB2 PRO A 66 -11.430 1.302 -6.479 1.00 0.00 H new ATOM 0 HB3 PRO A 66 -11.800 1.135 -8.184 1.00 0.00 H new ATOM 0 HG2 PRO A 66 -12.106 -0.948 -6.539 1.00 0.00 H new ATOM 0 HG3 PRO A 66 -11.501 -1.194 -8.165 1.00 0.00 H new ATOM 0 HD2 PRO A 66 -9.991 -1.313 -5.559 1.00 0.00 H new ATOM 0 HD3 PRO A 66 -9.663 -2.166 -7.055 1.00 0.00 H new ATOM 817 N THR A 67 -9.508 3.406 -7.940 1.00 0.00 N ATOM 818 CA THR A 67 -9.064 4.763 -7.517 1.00 0.00 C ATOM 819 C THR A 67 -9.715 5.164 -6.187 1.00 0.00 C ATOM 820 O THR A 67 -9.089 5.784 -5.351 1.00 0.00 O ATOM 821 CB THR A 67 -9.452 5.770 -8.599 1.00 0.00 C ATOM 822 OG1 THR A 67 -10.868 5.851 -8.682 1.00 0.00 O ATOM 823 CG2 THR A 67 -8.885 5.319 -9.947 1.00 0.00 C ATOM 0 H THR A 67 -10.056 3.380 -8.800 1.00 0.00 H new ATOM 0 HA THR A 67 -7.983 4.753 -7.378 1.00 0.00 H new ATOM 0 HB THR A 67 -9.045 6.749 -8.346 1.00 0.00 H new ATOM 0 HG1 THR A 67 -11.119 6.498 -9.374 1.00 0.00 H new ATOM 0 HG21 THR A 67 -9.163 6.038 -10.717 1.00 0.00 H new ATOM 0 HG22 THR A 67 -7.799 5.257 -9.883 1.00 0.00 H new ATOM 0 HG23 THR A 67 -9.289 4.340 -10.202 1.00 0.00 H new ATOM 831 N LYS A 68 -10.965 4.841 -5.984 1.00 0.00 N ATOM 832 CA LYS A 68 -11.631 5.239 -4.706 1.00 0.00 C ATOM 833 C LYS A 68 -10.830 4.696 -3.518 1.00 0.00 C ATOM 834 O LYS A 68 -10.520 5.417 -2.591 1.00 0.00 O ATOM 835 CB LYS A 68 -13.060 4.674 -4.674 1.00 0.00 C ATOM 836 CG LYS A 68 -14.000 5.564 -5.498 1.00 0.00 C ATOM 837 CD LYS A 68 -13.644 5.462 -6.982 1.00 0.00 C ATOM 838 CE LYS A 68 -14.763 6.089 -7.815 1.00 0.00 C ATOM 839 NZ LYS A 68 -14.395 6.035 -9.258 1.00 0.00 N ATOM 0 H LYS A 68 -11.550 4.324 -6.640 1.00 0.00 H new ATOM 0 HA LYS A 68 -11.673 6.326 -4.641 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -13.067 3.659 -5.072 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -13.413 4.615 -3.644 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -15.035 5.259 -5.341 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -13.919 6.599 -5.166 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -12.701 5.972 -7.177 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -13.507 4.418 -7.264 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -15.699 5.556 -7.647 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -14.925 7.122 -7.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -15.155 6.461 -9.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -13.511 6.562 -9.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -14.262 5.044 -9.545 1.00 0.00 H new ATOM 853 N GLU A 69 -10.474 3.443 -3.541 1.00 0.00 N ATOM 854 CA GLU A 69 -9.674 2.882 -2.414 1.00 0.00 C ATOM 855 C GLU A 69 -8.311 3.570 -2.387 1.00 0.00 C ATOM 856 O GLU A 69 -7.762 3.853 -1.340 1.00 0.00 O ATOM 857 CB GLU A 69 -9.475 1.376 -2.607 1.00 0.00 C ATOM 858 CG GLU A 69 -10.791 0.635 -2.359 1.00 0.00 C ATOM 859 CD GLU A 69 -11.744 0.887 -3.526 1.00 0.00 C ATOM 860 OE1 GLU A 69 -12.464 1.870 -3.477 1.00 0.00 O ATOM 861 OE2 GLU A 69 -11.738 0.091 -4.450 1.00 0.00 O ATOM 0 H GLU A 69 -10.700 2.785 -4.286 1.00 0.00 H new ATOM 0 HA GLU A 69 -10.202 3.052 -1.476 1.00 0.00 H new ATOM 0 HB2 GLU A 69 -9.120 1.175 -3.618 1.00 0.00 H new ATOM 0 HB3 GLU A 69 -8.709 1.012 -1.922 1.00 0.00 H new ATOM 0 HG2 GLU A 69 -10.605 -0.434 -2.252 1.00 0.00 H new ATOM 0 HG3 GLU A 69 -11.242 0.975 -1.427 1.00 0.00 H new ATOM 868 N ARG A 70 -7.754 3.828 -3.539 1.00 0.00 N ATOM 869 CA ARG A 70 -6.417 4.479 -3.595 1.00 0.00 C ATOM 870 C ARG A 70 -6.475 5.838 -2.893 1.00 0.00 C ATOM 871 O ARG A 70 -5.590 6.191 -2.143 1.00 0.00 O ATOM 872 CB ARG A 70 -6.022 4.678 -5.059 1.00 0.00 C ATOM 873 CG ARG A 70 -4.540 5.045 -5.144 1.00 0.00 C ATOM 874 CD ARG A 70 -4.204 5.480 -6.570 1.00 0.00 C ATOM 875 NE ARG A 70 -4.762 4.493 -7.556 1.00 0.00 N ATOM 876 CZ ARG A 70 -4.449 3.223 -7.518 1.00 0.00 C ATOM 877 NH1 ARG A 70 -3.510 2.793 -6.721 1.00 0.00 N ATOM 878 NH2 ARG A 70 -5.046 2.388 -8.324 1.00 0.00 N ATOM 0 H ARG A 70 -8.170 3.615 -4.446 1.00 0.00 H new ATOM 0 HA ARG A 70 -5.681 3.849 -3.095 1.00 0.00 H new ATOM 0 HB2 ARG A 70 -6.215 3.767 -5.625 1.00 0.00 H new ATOM 0 HB3 ARG A 70 -6.628 5.466 -5.506 1.00 0.00 H new ATOM 0 HG2 ARG A 70 -4.313 5.849 -4.444 1.00 0.00 H new ATOM 0 HG3 ARG A 70 -3.926 4.191 -4.859 1.00 0.00 H new ATOM 0 HD2 ARG A 70 -4.616 6.471 -6.763 1.00 0.00 H new ATOM 0 HD3 ARG A 70 -3.123 5.555 -6.691 1.00 0.00 H new ATOM 0 HE ARG A 70 -5.404 4.823 -8.277 1.00 0.00 H new ATOM 0 HH11 ARG A 70 -3.012 3.449 -6.119 1.00 0.00 H new ATOM 0 HH12 ARG A 70 -3.274 1.801 -6.699 1.00 0.00 H new ATOM 0 HH21 ARG A 70 -5.752 2.727 -8.978 1.00 0.00 H new ATOM 0 HH22 ARG A 70 -4.807 1.397 -8.300 1.00 0.00 H new ATOM 892 N GLU A 71 -7.513 6.598 -3.116 1.00 0.00 N ATOM 893 CA GLU A 71 -7.616 7.926 -2.445 1.00 0.00 C ATOM 894 C GLU A 71 -7.614 7.717 -0.929 1.00 0.00 C ATOM 895 O GLU A 71 -7.025 8.473 -0.181 1.00 0.00 O ATOM 896 CB GLU A 71 -8.922 8.609 -2.861 1.00 0.00 C ATOM 897 CG GLU A 71 -8.841 9.031 -4.330 1.00 0.00 C ATOM 898 CD GLU A 71 -10.149 9.712 -4.736 1.00 0.00 C ATOM 899 OE1 GLU A 71 -11.063 9.726 -3.928 1.00 0.00 O ATOM 900 OE2 GLU A 71 -10.218 10.203 -5.851 1.00 0.00 O ATOM 0 H GLU A 71 -8.291 6.358 -3.731 1.00 0.00 H new ATOM 0 HA GLU A 71 -6.772 8.552 -2.735 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -9.761 7.929 -2.714 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -9.104 9.481 -2.232 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -8.003 9.711 -4.479 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -8.661 8.160 -4.960 1.00 0.00 H new ATOM 907 N GLN A 72 -8.294 6.702 -0.476 1.00 0.00 N ATOM 908 CA GLN A 72 -8.372 6.428 0.986 1.00 0.00 C ATOM 909 C GLN A 72 -6.993 6.043 1.540 1.00 0.00 C ATOM 910 O GLN A 72 -6.672 6.344 2.672 1.00 0.00 O ATOM 911 CB GLN A 72 -9.371 5.292 1.222 1.00 0.00 C ATOM 912 CG GLN A 72 -10.787 5.802 0.926 1.00 0.00 C ATOM 913 CD GLN A 72 -11.805 4.682 1.156 1.00 0.00 C ATOM 914 OE1 GLN A 72 -11.387 3.455 1.297 1.00 0.00 O flip ATOM 915 NE2 GLN A 72 -12.994 4.928 1.202 1.00 0.00 N flip ATOM 0 H GLN A 72 -8.805 6.043 -1.063 1.00 0.00 H new ATOM 0 HA GLN A 72 -8.704 7.327 1.505 1.00 0.00 H new ATOM 0 HB2 GLN A 72 -9.135 4.444 0.580 1.00 0.00 H new ATOM 0 HB3 GLN A 72 -9.305 4.941 2.252 1.00 0.00 H new ATOM 0 HG2 GLN A 72 -11.018 6.652 1.568 1.00 0.00 H new ATOM 0 HG3 GLN A 72 -10.848 6.154 -0.104 1.00 0.00 H new ATOM 0 HE21 GLN A 72 -13.321 5.888 1.092 1.00 0.00 H new ATOM 0 HE22 GLN A 72 -13.665 4.175 1.351 1.00 0.00 H new ATOM 924 N VAL A 73 -6.170 5.382 0.766 1.00 0.00 N ATOM 925 CA VAL A 73 -4.822 4.995 1.285 1.00 0.00 C ATOM 926 C VAL A 73 -3.958 6.253 1.438 1.00 0.00 C ATOM 927 O VAL A 73 -3.220 6.398 2.392 1.00 0.00 O ATOM 928 CB VAL A 73 -4.146 4.028 0.304 1.00 0.00 C ATOM 929 CG1 VAL A 73 -2.687 3.802 0.716 1.00 0.00 C ATOM 930 CG2 VAL A 73 -4.885 2.690 0.313 1.00 0.00 C ATOM 0 H VAL A 73 -6.369 5.096 -0.193 1.00 0.00 H new ATOM 0 HA VAL A 73 -4.934 4.505 2.252 1.00 0.00 H new ATOM 0 HB VAL A 73 -4.176 4.458 -0.697 1.00 0.00 H new ATOM 0 HG11 VAL A 73 -2.213 3.115 0.015 1.00 0.00 H new ATOM 0 HG12 VAL A 73 -2.155 4.753 0.707 1.00 0.00 H new ATOM 0 HG13 VAL A 73 -2.654 3.377 1.719 1.00 0.00 H new ATOM 0 HG21 VAL A 73 -4.404 2.004 -0.384 1.00 0.00 H new ATOM 0 HG22 VAL A 73 -4.857 2.266 1.317 1.00 0.00 H new ATOM 0 HG23 VAL A 73 -5.921 2.845 0.013 1.00 0.00 H new ATOM 940 N ILE A 74 -4.045 7.163 0.505 1.00 0.00 N ATOM 941 CA ILE A 74 -3.227 8.407 0.599 1.00 0.00 C ATOM 942 C ILE A 74 -3.605 9.137 1.888 1.00 0.00 C ATOM 943 O ILE A 74 -2.763 9.681 2.576 1.00 0.00 O ATOM 944 CB ILE A 74 -3.507 9.318 -0.607 1.00 0.00 C ATOM 945 CG1 ILE A 74 -3.195 8.580 -1.921 1.00 0.00 C ATOM 946 CG2 ILE A 74 -2.627 10.570 -0.520 1.00 0.00 C ATOM 947 CD1 ILE A 74 -1.779 7.990 -1.898 1.00 0.00 C ATOM 0 H ILE A 74 -4.646 7.099 -0.317 1.00 0.00 H new ATOM 0 HA ILE A 74 -2.168 8.151 0.604 1.00 0.00 H new ATOM 0 HB ILE A 74 -4.560 9.598 -0.593 1.00 0.00 H new ATOM 0 HG12 ILE A 74 -3.922 7.783 -2.076 1.00 0.00 H new ATOM 0 HG13 ILE A 74 -3.292 9.268 -2.761 1.00 0.00 H new ATOM 0 HG21 ILE A 74 -2.826 11.215 -1.376 1.00 0.00 H new ATOM 0 HG22 ILE A 74 -2.851 11.109 0.401 1.00 0.00 H new ATOM 0 HG23 ILE A 74 -1.577 10.278 -0.523 1.00 0.00 H new ATOM 0 HD11 ILE A 74 -1.584 7.474 -2.838 1.00 0.00 H new ATOM 0 HD12 ILE A 74 -1.053 8.792 -1.767 1.00 0.00 H new ATOM 0 HD13 ILE A 74 -1.692 7.284 -1.072 1.00 0.00 H new ATOM 959 N ALA A 75 -4.866 9.157 2.222 1.00 0.00 N ATOM 960 CA ALA A 75 -5.297 9.855 3.464 1.00 0.00 C ATOM 961 C ALA A 75 -4.592 9.231 4.673 1.00 0.00 C ATOM 962 O ALA A 75 -4.145 9.925 5.566 1.00 0.00 O ATOM 963 CB ALA A 75 -6.812 9.705 3.627 1.00 0.00 C ATOM 0 H ALA A 75 -5.616 8.719 1.687 1.00 0.00 H new ATOM 0 HA ALA A 75 -5.037 10.911 3.398 1.00 0.00 H new ATOM 0 HB1 ALA A 75 -7.132 10.215 4.536 1.00 0.00 H new ATOM 0 HB2 ALA A 75 -7.316 10.146 2.767 1.00 0.00 H new ATOM 0 HB3 ALA A 75 -7.068 8.648 3.695 1.00 0.00 H new ATOM 969 N HIS A 76 -4.478 7.930 4.708 1.00 0.00 N ATOM 970 CA HIS A 76 -3.793 7.278 5.860 1.00 0.00 C ATOM 971 C HIS A 76 -2.345 7.766 5.937 1.00 0.00 C ATOM 972 O HIS A 76 -1.872 8.164 6.979 1.00 0.00 O ATOM 973 CB HIS A 76 -3.807 5.759 5.676 1.00 0.00 C ATOM 974 CG HIS A 76 -3.076 5.113 6.821 1.00 0.00 C ATOM 975 ND1 HIS A 76 -3.725 4.677 7.966 1.00 0.00 N ATOM 976 CD2 HIS A 76 -1.746 4.832 7.015 1.00 0.00 C ATOM 977 CE1 HIS A 76 -2.792 4.161 8.787 1.00 0.00 C ATOM 978 NE2 HIS A 76 -1.569 4.230 8.256 1.00 0.00 N ATOM 0 H HIS A 76 -4.828 7.294 3.992 1.00 0.00 H new ATOM 0 HA HIS A 76 -4.315 7.536 6.781 1.00 0.00 H new ATOM 0 HB2 HIS A 76 -4.834 5.396 5.634 1.00 0.00 H new ATOM 0 HB3 HIS A 76 -3.335 5.491 4.731 1.00 0.00 H new ATOM 0 HD2 HIS A 76 -0.956 5.046 6.310 1.00 0.00 H new ATOM 0 HE1 HIS A 76 -3.007 3.741 9.759 1.00 0.00 H new ATOM 0 HE2 HIS A 76 -0.694 3.910 8.671 1.00 0.00 H new ATOM 986 N LEU A 77 -1.638 7.745 4.842 1.00 0.00 N ATOM 987 CA LEU A 77 -0.225 8.215 4.856 1.00 0.00 C ATOM 988 C LEU A 77 -0.205 9.734 5.050 1.00 0.00 C ATOM 989 O LEU A 77 0.745 10.295 5.558 1.00 0.00 O ATOM 990 CB LEU A 77 0.456 7.857 3.525 1.00 0.00 C ATOM 991 CG LEU A 77 0.827 6.362 3.489 1.00 0.00 C ATOM 992 CD1 LEU A 77 -0.415 5.515 3.202 1.00 0.00 C ATOM 993 CD2 LEU A 77 1.860 6.123 2.384 1.00 0.00 C ATOM 0 H LEU A 77 -1.978 7.422 3.936 1.00 0.00 H new ATOM 0 HA LEU A 77 0.312 7.732 5.672 1.00 0.00 H new ATOM 0 HB2 LEU A 77 -0.210 8.092 2.695 1.00 0.00 H new ATOM 0 HB3 LEU A 77 1.353 8.463 3.395 1.00 0.00 H new ATOM 0 HG LEU A 77 1.240 6.077 4.457 1.00 0.00 H new ATOM 0 HD11 LEU A 77 -0.139 4.461 3.179 1.00 0.00 H new ATOM 0 HD12 LEU A 77 -1.156 5.679 3.984 1.00 0.00 H new ATOM 0 HD13 LEU A 77 -0.836 5.801 2.238 1.00 0.00 H new ATOM 0 HD21 LEU A 77 2.125 5.066 2.356 1.00 0.00 H new ATOM 0 HD22 LEU A 77 1.439 6.417 1.423 1.00 0.00 H new ATOM 0 HD23 LEU A 77 2.752 6.715 2.586 1.00 0.00 H new