USER MOD reduce.3.24.130724 H: found=0, std=0, add=478, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 475 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 -1 TRP N :NH3+ -157:sc= 0.239 (180deg=0.119) USER MOD Set 1.2: A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot -92:sc= 0.693 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=-0.47) USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 20 ASN : amide:sc= -0.0342 K(o=-0.034,f=-0.95) USER MOD Single : A 22 THR OG1 : rot -9:sc= 0.2 USER MOD Single : A 24 ASN : amide:sc=-0.00692 X(o=-0.0069,f=-0.43) USER MOD Single : A 28 SER OG : rot 180:sc=-0.00128 USER MOD Single : A 33 ASN : amide:sc= -0.245 K(o=-0.25,f=-3!) USER MOD Single : A 34 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -2.44! K(o=-2.4!,f=-1.7) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 GLN : amide:sc= -2.08 K(o=-2.1,f=-2.6!) USER MOD Single : A 57 THR OG1 : rot 180:sc= 0 USER MOD Single : A 63 LYS NZ :NH3+ 177:sc= 0.454 (180deg=0.45) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A -1 46.190 3.545 20.587 1.00 0.00 N ATOM 2 CA TRP A -1 46.917 3.662 21.878 1.00 0.00 C ATOM 3 C TRP A -1 46.162 4.559 22.862 1.00 0.00 C ATOM 4 O TRP A -1 44.936 4.480 22.964 1.00 0.00 O ATOM 5 CB TRP A -1 48.330 4.194 21.591 1.00 0.00 C ATOM 6 CG TRP A -1 48.408 5.654 21.237 1.00 0.00 C ATOM 7 CD1 TRP A -1 47.845 6.286 20.164 1.00 0.00 C ATOM 8 CD2 TRP A -1 49.115 6.667 21.960 1.00 0.00 C ATOM 9 NE1 TRP A -1 48.169 7.616 20.174 1.00 0.00 N ATOM 10 CE2 TRP A -1 48.944 7.878 21.265 1.00 0.00 C ATOM 11 CE3 TRP A -1 49.875 6.667 23.128 1.00 0.00 C ATOM 12 CZ2 TRP A -1 49.505 9.075 21.698 1.00 0.00 C ATOM 13 CZ3 TRP A -1 50.428 7.856 23.555 1.00 0.00 C ATOM 14 CH2 TRP A -1 50.241 9.046 22.845 1.00 0.00 C ATOM 0 H1 TRP A -1 46.482 2.672 20.102 1.00 0.00 H new ATOM 0 H2 TRP A -1 45.166 3.516 20.767 1.00 0.00 H new ATOM 0 H3 TRP A -1 46.413 4.365 19.987 1.00 0.00 H new ATOM 0 HA TRP A -1 46.989 2.683 22.351 1.00 0.00 H new ATOM 0 HB2 TRP A -1 48.952 4.016 22.468 1.00 0.00 H new ATOM 0 HB3 TRP A -1 48.759 3.615 20.773 1.00 0.00 H new ATOM 0 HD1 TRP A -1 47.232 5.805 19.416 1.00 0.00 H new ATOM 0 HE1 TRP A -1 47.877 8.301 19.477 1.00 0.00 H new ATOM 0 HE3 TRP A -1 50.028 5.755 23.687 1.00 0.00 H new ATOM 0 HZ2 TRP A -1 49.363 9.993 21.146 1.00 0.00 H new ATOM 0 HZ3 TRP A -1 51.019 7.868 24.459 1.00 0.00 H new ATOM 0 HH2 TRP A -1 50.688 9.958 23.212 1.00 0.00 H new ATOM 25 N LEU A 1 46.889 5.407 23.587 1.00 0.00 N ATOM 26 CA LEU A 1 46.276 6.307 24.560 1.00 0.00 C ATOM 27 C LEU A 1 45.431 7.373 23.860 1.00 0.00 C ATOM 28 O LEU A 1 44.769 8.180 24.512 1.00 0.00 O ATOM 29 CB LEU A 1 47.375 6.959 25.412 1.00 0.00 C ATOM 30 CG LEU A 1 47.196 8.450 25.725 1.00 0.00 C ATOM 31 CD1 LEU A 1 48.212 8.896 26.762 1.00 0.00 C ATOM 32 CD2 LEU A 1 47.339 9.286 24.462 1.00 0.00 C ATOM 0 H LEU A 1 47.903 5.489 23.519 1.00 0.00 H new ATOM 0 HA LEU A 1 45.613 5.733 25.207 1.00 0.00 H new ATOM 0 HB2 LEU A 1 47.444 6.417 26.355 1.00 0.00 H new ATOM 0 HB3 LEU A 1 48.328 6.829 24.899 1.00 0.00 H new ATOM 0 HG LEU A 1 46.193 8.597 26.126 1.00 0.00 H new ATOM 0 HD11 LEU A 1 48.074 9.956 26.975 1.00 0.00 H new ATOM 0 HD12 LEU A 1 48.074 8.321 27.678 1.00 0.00 H new ATOM 0 HD13 LEU A 1 49.219 8.731 26.379 1.00 0.00 H new ATOM 0 HD21 LEU A 1 47.208 10.340 24.707 1.00 0.00 H new ATOM 0 HD22 LEU A 1 48.330 9.133 24.034 1.00 0.00 H new ATOM 0 HD23 LEU A 1 46.581 8.985 23.739 1.00 0.00 H new ATOM 44 N ILE A 2 45.460 7.366 22.533 1.00 0.00 N ATOM 45 CA ILE A 2 44.703 8.322 21.738 1.00 0.00 C ATOM 46 C ILE A 2 43.448 7.677 21.157 1.00 0.00 C ATOM 47 O ILE A 2 43.470 6.518 20.745 1.00 0.00 O ATOM 48 CB ILE A 2 45.574 8.884 20.602 1.00 0.00 C ATOM 49 CG1 ILE A 2 46.758 9.646 21.182 1.00 0.00 C ATOM 50 CG2 ILE A 2 44.751 9.777 19.686 1.00 0.00 C ATOM 51 CD1 ILE A 2 46.398 11.010 21.727 1.00 0.00 C ATOM 0 H ILE A 2 46.005 6.703 21.982 1.00 0.00 H new ATOM 0 HA ILE A 2 44.401 9.139 22.394 1.00 0.00 H new ATOM 0 HB ILE A 2 45.954 8.053 20.007 1.00 0.00 H new ATOM 0 HG12 ILE A 2 47.204 9.053 21.980 1.00 0.00 H new ATOM 0 HG13 ILE A 2 47.517 9.763 20.409 1.00 0.00 H new ATOM 0 HG21 ILE A 2 45.386 10.164 18.889 1.00 0.00 H new ATOM 0 HG22 ILE A 2 43.935 9.199 19.252 1.00 0.00 H new ATOM 0 HG23 ILE A 2 44.341 10.608 20.260 1.00 0.00 H new ATOM 0 HD11 ILE A 2 47.292 11.491 22.123 1.00 0.00 H new ATOM 0 HD12 ILE A 2 45.980 11.622 20.928 1.00 0.00 H new ATOM 0 HD13 ILE A 2 45.662 10.901 22.524 1.00 0.00 H new ATOM 63 N THR A 3 42.349 8.427 21.144 1.00 0.00 N ATOM 64 CA THR A 3 41.078 7.919 20.631 1.00 0.00 C ATOM 65 C THR A 3 41.116 7.762 19.112 1.00 0.00 C ATOM 66 O THR A 3 41.935 8.383 18.432 1.00 0.00 O ATOM 67 CB THR A 3 39.934 8.856 21.028 1.00 0.00 C ATOM 68 OG1 THR A 3 39.876 9.975 20.161 1.00 0.00 O ATOM 69 CG2 THR A 3 40.050 9.384 22.443 1.00 0.00 C ATOM 0 H THR A 3 42.312 9.388 21.483 1.00 0.00 H new ATOM 0 HA THR A 3 40.909 6.936 21.072 1.00 0.00 H new ATOM 0 HB THR A 3 39.032 8.249 20.955 1.00 0.00 H new ATOM 0 HG1 THR A 3 39.138 10.560 20.431 1.00 0.00 H new ATOM 0 HG21 THR A 3 39.207 10.041 22.657 1.00 0.00 H new ATOM 0 HG22 THR A 3 40.047 8.549 23.144 1.00 0.00 H new ATOM 0 HG23 THR A 3 40.980 9.942 22.548 1.00 0.00 H new ATOM 77 N GLY A 4 40.223 6.925 18.586 1.00 0.00 N ATOM 78 CA GLY A 4 40.166 6.694 17.151 1.00 0.00 C ATOM 79 C GLY A 4 40.048 5.221 16.803 1.00 0.00 C ATOM 80 O GLY A 4 40.918 4.665 16.132 1.00 0.00 O ATOM 0 H GLY A 4 39.537 6.402 19.130 1.00 0.00 H new ATOM 0 HA2 GLY A 4 39.315 7.232 16.733 1.00 0.00 H new ATOM 0 HA3 GLY A 4 41.062 7.103 16.685 1.00 0.00 H new ATOM 84 N THR A 5 38.970 4.589 17.259 1.00 0.00 N ATOM 85 CA THR A 5 38.738 3.172 16.992 1.00 0.00 C ATOM 86 C THR A 5 37.822 2.982 15.784 1.00 0.00 C ATOM 87 O THR A 5 37.365 1.873 15.511 1.00 0.00 O ATOM 88 CB THR A 5 38.115 2.496 18.215 1.00 0.00 C ATOM 89 OG1 THR A 5 36.921 3.161 18.602 1.00 0.00 O ATOM 90 CG2 THR A 5 39.038 2.450 19.416 1.00 0.00 C ATOM 0 H THR A 5 38.242 5.036 17.816 1.00 0.00 H new ATOM 0 HA THR A 5 39.702 2.713 16.774 1.00 0.00 H new ATOM 0 HB THR A 5 37.910 1.471 17.906 1.00 0.00 H new ATOM 0 HG1 THR A 5 36.536 2.714 19.384 1.00 0.00 H new ATOM 0 HG21 THR A 5 38.531 1.957 20.246 1.00 0.00 H new ATOM 0 HG22 THR A 5 39.940 1.894 19.160 1.00 0.00 H new ATOM 0 HG23 THR A 5 39.308 3.465 19.707 1.00 0.00 H new ATOM 98 N GLU A 6 37.549 4.070 15.073 1.00 0.00 N ATOM 99 CA GLU A 6 36.673 4.016 13.908 1.00 0.00 C ATOM 100 C GLU A 6 37.230 3.097 12.824 1.00 0.00 C ATOM 101 O GLU A 6 36.474 2.409 12.139 1.00 0.00 O ATOM 102 CB GLU A 6 36.451 5.420 13.350 1.00 0.00 C ATOM 103 CG GLU A 6 35.728 6.337 14.319 1.00 0.00 C ATOM 104 CD GLU A 6 34.366 5.798 14.718 1.00 0.00 C ATOM 105 OE1 GLU A 6 33.843 4.920 14.000 1.00 0.00 O ATOM 106 OE2 GLU A 6 33.825 6.251 15.750 1.00 0.00 O ATOM 0 H GLU A 6 37.920 4.997 15.281 1.00 0.00 H new ATOM 0 HA GLU A 6 35.717 3.603 14.231 1.00 0.00 H new ATOM 0 HB2 GLU A 6 37.415 5.859 13.093 1.00 0.00 H new ATOM 0 HB3 GLU A 6 35.876 5.351 12.426 1.00 0.00 H new ATOM 0 HG2 GLU A 6 36.338 6.472 15.212 1.00 0.00 H new ATOM 0 HG3 GLU A 6 35.608 7.320 13.864 1.00 0.00 H new ATOM 113 N ALA A 7 38.553 3.073 12.677 1.00 0.00 N ATOM 114 CA ALA A 7 39.184 2.217 11.680 1.00 0.00 C ATOM 115 C ALA A 7 39.276 0.785 12.184 1.00 0.00 C ATOM 116 O ALA A 7 39.839 -0.081 11.514 1.00 0.00 O ATOM 117 CB ALA A 7 40.565 2.731 11.309 1.00 0.00 C ATOM 0 H ALA A 7 39.202 3.632 13.231 1.00 0.00 H new ATOM 0 HA ALA A 7 38.562 2.236 10.785 1.00 0.00 H new ATOM 0 HB1 ALA A 7 41.010 2.072 10.564 1.00 0.00 H new ATOM 0 HB2 ALA A 7 40.481 3.738 10.899 1.00 0.00 H new ATOM 0 HB3 ALA A 7 41.196 2.753 12.198 1.00 0.00 H new ATOM 123 N SER A 8 38.717 0.534 13.365 1.00 0.00 N ATOM 124 CA SER A 8 38.748 -0.806 13.930 1.00 0.00 C ATOM 125 C SER A 8 38.200 -1.800 12.919 1.00 0.00 C ATOM 126 O SER A 8 37.532 -1.416 11.958 1.00 0.00 O ATOM 127 CB SER A 8 37.953 -0.875 15.236 1.00 0.00 C ATOM 128 OG SER A 8 36.569 -0.681 15.006 1.00 0.00 O ATOM 0 H SER A 8 38.244 1.231 13.940 1.00 0.00 H new ATOM 0 HA SER A 8 39.783 -1.061 14.160 1.00 0.00 H new ATOM 0 HB2 SER A 8 38.113 -1.843 15.711 1.00 0.00 H new ATOM 0 HB3 SER A 8 38.319 -0.116 15.928 1.00 0.00 H new ATOM 0 HG SER A 8 36.352 0.270 15.100 1.00 0.00 H new ATOM 134 N CYS A 9 38.517 -3.067 13.113 1.00 0.00 N ATOM 135 CA CYS A 9 38.088 -4.103 12.186 1.00 0.00 C ATOM 136 C CYS A 9 37.251 -5.180 12.871 1.00 0.00 C ATOM 137 O CYS A 9 36.995 -5.124 14.074 1.00 0.00 O ATOM 138 CB CYS A 9 39.320 -4.748 11.565 1.00 0.00 C ATOM 139 SG CYS A 9 39.984 -6.133 12.548 1.00 0.00 S ATOM 0 H CYS A 9 39.069 -3.405 13.902 1.00 0.00 H new ATOM 0 HA CYS A 9 37.464 -3.635 11.424 1.00 0.00 H new ATOM 0 HB2 CYS A 9 39.069 -5.108 10.567 1.00 0.00 H new ATOM 0 HB3 CYS A 9 40.096 -3.992 11.445 1.00 0.00 H new ATOM 144 N GLU A 10 36.868 -6.183 12.085 1.00 0.00 N ATOM 145 CA GLU A 10 36.102 -7.313 12.587 1.00 0.00 C ATOM 146 C GLU A 10 37.028 -8.497 12.834 1.00 0.00 C ATOM 147 O GLU A 10 36.709 -9.410 13.594 1.00 0.00 O ATOM 148 CB GLU A 10 35.020 -7.719 11.587 1.00 0.00 C ATOM 149 CG GLU A 10 33.941 -6.670 11.388 1.00 0.00 C ATOM 150 CD GLU A 10 32.802 -7.165 10.517 1.00 0.00 C ATOM 151 OE1 GLU A 10 32.960 -8.227 9.880 1.00 0.00 O ATOM 152 OE2 GLU A 10 31.751 -6.492 10.477 1.00 0.00 O ATOM 0 H GLU A 10 37.080 -6.233 11.088 1.00 0.00 H new ATOM 0 HA GLU A 10 35.626 -7.016 13.522 1.00 0.00 H new ATOM 0 HB2 GLU A 10 35.489 -7.931 10.626 1.00 0.00 H new ATOM 0 HB3 GLU A 10 34.555 -8.645 11.926 1.00 0.00 H new ATOM 0 HG2 GLU A 10 33.547 -6.370 12.359 1.00 0.00 H new ATOM 0 HG3 GLU A 10 34.381 -5.782 10.934 1.00 0.00 H new ATOM 159 N ASN A 11 38.176 -8.467 12.167 1.00 0.00 N ATOM 160 CA ASN A 11 39.169 -9.527 12.285 1.00 0.00 C ATOM 161 C ASN A 11 40.421 -9.020 13.019 1.00 0.00 C ATOM 162 O ASN A 11 40.307 -8.398 14.074 1.00 0.00 O ATOM 163 CB ASN A 11 39.516 -10.052 10.888 1.00 0.00 C ATOM 164 CG ASN A 11 38.320 -10.668 10.185 1.00 0.00 C ATOM 165 OD1 ASN A 11 37.483 -11.318 10.810 1.00 0.00 O ATOM 166 ND2 ASN A 11 38.237 -10.465 8.874 1.00 0.00 N ATOM 0 H ASN A 11 38.443 -7.713 11.534 1.00 0.00 H new ATOM 0 HA ASN A 11 38.757 -10.346 12.875 1.00 0.00 H new ATOM 0 HB2 ASN A 11 39.908 -9.234 10.283 1.00 0.00 H new ATOM 0 HB3 ASN A 11 40.308 -10.796 10.969 1.00 0.00 H new ATOM 0 HD21 ASN A 11 37.456 -10.855 8.346 1.00 0.00 H new ATOM 0 HD22 ASN A 11 38.954 -9.919 8.396 1.00 0.00 H new ATOM 173 N GLU A 12 41.610 -9.276 12.463 1.00 0.00 N ATOM 174 CA GLU A 12 42.862 -8.836 13.077 1.00 0.00 C ATOM 175 C GLU A 12 44.026 -9.035 12.122 1.00 0.00 C ATOM 176 O GLU A 12 44.227 -10.124 11.584 1.00 0.00 O ATOM 177 CB GLU A 12 43.121 -9.599 14.376 1.00 0.00 C ATOM 178 CG GLU A 12 44.348 -9.110 15.129 1.00 0.00 C ATOM 179 CD GLU A 12 44.645 -9.935 16.366 1.00 0.00 C ATOM 180 OE1 GLU A 12 43.961 -10.959 16.575 1.00 0.00 O ATOM 181 OE2 GLU A 12 45.566 -9.557 17.122 1.00 0.00 O ATOM 0 H GLU A 12 41.729 -9.786 11.588 1.00 0.00 H new ATOM 0 HA GLU A 12 42.771 -7.774 13.304 1.00 0.00 H new ATOM 0 HB2 GLU A 12 42.248 -9.509 15.022 1.00 0.00 H new ATOM 0 HB3 GLU A 12 43.241 -10.658 14.149 1.00 0.00 H new ATOM 0 HG2 GLU A 12 45.211 -9.137 14.464 1.00 0.00 H new ATOM 0 HG3 GLU A 12 44.200 -8.070 15.418 1.00 0.00 H new ATOM 188 N GLY A 13 44.792 -7.970 11.914 1.00 0.00 N ATOM 189 CA GLY A 13 45.924 -8.036 11.023 1.00 0.00 C ATOM 190 C GLY A 13 45.602 -8.788 9.752 1.00 0.00 C ATOM 191 O GLY A 13 46.387 -9.619 9.296 1.00 0.00 O ATOM 0 H GLY A 13 44.644 -7.060 12.351 1.00 0.00 H new ATOM 0 HA2 GLY A 13 46.249 -7.026 10.774 1.00 0.00 H new ATOM 0 HA3 GLY A 13 46.757 -8.522 11.531 1.00 0.00 H new ATOM 195 N GLU A 14 44.439 -8.499 9.182 1.00 0.00 N ATOM 196 CA GLU A 14 44.013 -9.157 7.957 1.00 0.00 C ATOM 197 C GLU A 14 44.216 -8.272 6.779 1.00 0.00 C ATOM 198 O GLU A 14 45.128 -8.464 5.980 1.00 0.00 O ATOM 199 CB GLU A 14 42.541 -9.547 8.067 1.00 0.00 C ATOM 200 CG GLU A 14 42.257 -10.570 9.147 1.00 0.00 C ATOM 201 CD GLU A 14 42.916 -11.909 8.879 1.00 0.00 C ATOM 202 OE1 GLU A 14 43.341 -12.141 7.729 1.00 0.00 O ATOM 203 OE2 GLU A 14 43.004 -12.724 9.821 1.00 0.00 O ATOM 0 H GLU A 14 43.777 -7.815 9.548 1.00 0.00 H new ATOM 0 HA GLU A 14 44.618 -10.053 7.819 1.00 0.00 H new ATOM 0 HB2 GLU A 14 41.952 -8.652 8.264 1.00 0.00 H new ATOM 0 HB3 GLU A 14 42.207 -9.943 7.108 1.00 0.00 H new ATOM 0 HG2 GLU A 14 42.605 -10.185 10.106 1.00 0.00 H new ATOM 0 HG3 GLU A 14 41.180 -10.712 9.232 1.00 0.00 H new ATOM 210 N VAL A 15 43.344 -7.320 6.690 1.00 0.00 N ATOM 211 CA VAL A 15 43.354 -6.360 5.614 1.00 0.00 C ATOM 212 C VAL A 15 41.965 -5.793 5.433 1.00 0.00 C ATOM 213 O VAL A 15 41.051 -6.481 4.981 1.00 0.00 O ATOM 214 CB VAL A 15 43.822 -7.012 4.323 1.00 0.00 C ATOM 215 CG1 VAL A 15 43.099 -8.319 4.140 1.00 0.00 C ATOM 216 CG2 VAL A 15 43.607 -6.083 3.138 1.00 0.00 C ATOM 0 H VAL A 15 42.593 -7.179 7.366 1.00 0.00 H new ATOM 0 HA VAL A 15 44.046 -5.555 5.863 1.00 0.00 H new ATOM 0 HB VAL A 15 44.892 -7.209 4.382 1.00 0.00 H new ATOM 0 HG11 VAL A 15 43.430 -8.792 3.215 1.00 0.00 H new ATOM 0 HG12 VAL A 15 43.317 -8.976 4.982 1.00 0.00 H new ATOM 0 HG13 VAL A 15 42.025 -8.137 4.090 1.00 0.00 H new ATOM 0 HG21 VAL A 15 43.949 -6.572 2.226 1.00 0.00 H new ATOM 0 HG22 VAL A 15 42.546 -5.848 3.048 1.00 0.00 H new ATOM 0 HG23 VAL A 15 44.171 -5.163 3.290 1.00 0.00 H new ATOM 226 N LEU A 16 41.800 -4.552 5.839 1.00 0.00 N ATOM 227 CA LEU A 16 40.507 -3.908 5.776 1.00 0.00 C ATOM 228 C LEU A 16 40.441 -2.953 4.599 1.00 0.00 C ATOM 229 O LEU A 16 41.217 -2.004 4.504 1.00 0.00 O ATOM 230 CB LEU A 16 40.234 -3.151 7.083 1.00 0.00 C ATOM 231 CG LEU A 16 40.688 -3.847 8.384 1.00 0.00 C ATOM 232 CD1 LEU A 16 41.155 -5.272 8.138 1.00 0.00 C ATOM 233 CD2 LEU A 16 41.768 -3.015 9.054 1.00 0.00 C ATOM 0 H LEU A 16 42.547 -3.969 6.217 1.00 0.00 H new ATOM 0 HA LEU A 16 39.745 -4.675 5.641 1.00 0.00 H new ATOM 0 HB2 LEU A 16 40.726 -2.180 7.025 1.00 0.00 H new ATOM 0 HB3 LEU A 16 39.163 -2.962 7.152 1.00 0.00 H new ATOM 0 HG LEU A 16 39.830 -3.919 9.052 1.00 0.00 H new ATOM 0 HD11 LEU A 16 41.465 -5.721 9.082 1.00 0.00 H new ATOM 0 HD12 LEU A 16 40.339 -5.854 7.710 1.00 0.00 H new ATOM 0 HD13 LEU A 16 41.997 -5.265 7.446 1.00 0.00 H new ATOM 0 HD21 LEU A 16 42.088 -3.506 9.973 1.00 0.00 H new ATOM 0 HD22 LEU A 16 42.619 -2.913 8.381 1.00 0.00 H new ATOM 0 HD23 LEU A 16 41.372 -2.027 9.290 1.00 0.00 H new ATOM 245 N HIS A 17 39.503 -3.217 3.707 1.00 0.00 N ATOM 246 CA HIS A 17 39.319 -2.383 2.528 1.00 0.00 C ATOM 247 C HIS A 17 38.517 -1.136 2.885 1.00 0.00 C ATOM 248 O HIS A 17 37.330 -1.215 3.209 1.00 0.00 O ATOM 249 CB HIS A 17 38.607 -3.165 1.422 1.00 0.00 C ATOM 250 CG HIS A 17 39.413 -4.296 0.860 1.00 0.00 C ATOM 251 ND1 HIS A 17 38.857 -5.507 0.505 1.00 0.00 N ATOM 252 CD2 HIS A 17 40.737 -4.400 0.585 1.00 0.00 C ATOM 253 CE1 HIS A 17 39.799 -6.305 0.040 1.00 0.00 C ATOM 254 NE2 HIS A 17 40.950 -5.658 0.075 1.00 0.00 N ATOM 0 H HIS A 17 38.856 -4.002 3.775 1.00 0.00 H new ATOM 0 HA HIS A 17 40.301 -2.081 2.163 1.00 0.00 H new ATOM 0 HB2 HIS A 17 37.671 -3.560 1.816 1.00 0.00 H new ATOM 0 HB3 HIS A 17 38.349 -2.480 0.615 1.00 0.00 H new ATOM 0 HD2 HIS A 17 41.485 -3.636 0.738 1.00 0.00 H new ATOM 0 HE1 HIS A 17 39.654 -7.316 -0.310 1.00 0.00 H new ATOM 0 HE2 HIS A 17 41.850 -6.031 -0.227 1.00 0.00 H new ATOM 262 N ILE A 18 39.174 0.017 2.824 1.00 0.00 N ATOM 263 CA ILE A 18 38.530 1.284 3.141 1.00 0.00 C ATOM 264 C ILE A 18 38.519 2.206 1.925 1.00 0.00 C ATOM 265 O ILE A 18 39.517 2.335 1.220 1.00 0.00 O ATOM 266 CB ILE A 18 39.235 1.994 4.320 1.00 0.00 C ATOM 267 CG1 ILE A 18 38.972 1.248 5.633 1.00 0.00 C ATOM 268 CG2 ILE A 18 38.762 3.436 4.427 1.00 0.00 C ATOM 269 CD1 ILE A 18 39.985 0.169 5.940 1.00 0.00 C ATOM 0 H ILE A 18 40.155 0.099 2.557 1.00 0.00 H new ATOM 0 HA ILE A 18 37.503 1.061 3.431 1.00 0.00 H new ATOM 0 HB ILE A 18 40.309 1.992 4.132 1.00 0.00 H new ATOM 0 HG12 ILE A 18 38.963 1.967 6.452 1.00 0.00 H new ATOM 0 HG13 ILE A 18 37.980 0.799 5.592 1.00 0.00 H new ATOM 0 HG21 ILE A 18 39.267 3.923 5.261 1.00 0.00 H new ATOM 0 HG22 ILE A 18 38.995 3.965 3.503 1.00 0.00 H new ATOM 0 HG23 ILE A 18 37.685 3.454 4.594 1.00 0.00 H new ATOM 0 HD11 ILE A 18 39.730 -0.312 6.884 1.00 0.00 H new ATOM 0 HD12 ILE A 18 39.979 -0.573 5.142 1.00 0.00 H new ATOM 0 HD13 ILE A 18 40.978 0.613 6.016 1.00 0.00 H new ATOM 281 N PRO A 19 37.376 2.851 1.660 1.00 0.00 N ATOM 282 CA PRO A 19 37.214 3.761 0.517 1.00 0.00 C ATOM 283 C PRO A 19 38.290 4.846 0.451 1.00 0.00 C ATOM 284 O PRO A 19 39.293 4.694 -0.244 1.00 0.00 O ATOM 285 CB PRO A 19 35.831 4.394 0.752 1.00 0.00 C ATOM 286 CG PRO A 19 35.482 4.059 2.165 1.00 0.00 C ATOM 287 CD PRO A 19 36.140 2.744 2.440 1.00 0.00 C ATOM 0 HA PRO A 19 37.305 3.226 -0.429 1.00 0.00 H new ATOM 0 HB2 PRO A 19 35.861 5.473 0.599 1.00 0.00 H new ATOM 0 HB3 PRO A 19 35.092 3.994 0.058 1.00 0.00 H new ATOM 0 HG2 PRO A 19 35.840 4.827 2.850 1.00 0.00 H new ATOM 0 HG3 PRO A 19 34.402 3.992 2.297 1.00 0.00 H new ATOM 0 HD2 PRO A 19 36.339 2.602 3.502 1.00 0.00 H new ATOM 0 HD3 PRO A 19 35.525 1.905 2.116 1.00 0.00 H new ATOM 295 N ASN A 20 38.074 5.941 1.171 1.00 0.00 N ATOM 296 CA ASN A 20 39.016 7.059 1.182 1.00 0.00 C ATOM 297 C ASN A 20 40.465 6.581 1.256 1.00 0.00 C ATOM 298 O ASN A 20 41.381 7.296 0.852 1.00 0.00 O ATOM 299 CB ASN A 20 38.728 7.975 2.374 1.00 0.00 C ATOM 300 CG ASN A 20 37.364 8.634 2.296 1.00 0.00 C ATOM 301 OD1 ASN A 20 36.746 8.690 1.234 1.00 0.00 O ATOM 302 ND2 ASN A 20 36.885 9.139 3.431 1.00 0.00 N ATOM 0 H ASN A 20 37.252 6.081 1.758 1.00 0.00 H new ATOM 0 HA ASN A 20 38.884 7.605 0.248 1.00 0.00 H new ATOM 0 HB2 ASN A 20 38.794 7.396 3.295 1.00 0.00 H new ATOM 0 HB3 ASN A 20 39.496 8.746 2.427 1.00 0.00 H new ATOM 0 HD21 ASN A 20 35.972 9.594 3.442 1.00 0.00 H new ATOM 0 HD22 ASN A 20 37.431 9.071 4.290 1.00 0.00 H new ATOM 309 N ILE A 21 40.667 5.391 1.801 1.00 0.00 N ATOM 310 CA ILE A 21 42.003 4.837 1.961 1.00 0.00 C ATOM 311 C ILE A 21 42.410 3.925 0.808 1.00 0.00 C ATOM 312 O ILE A 21 43.239 4.296 -0.024 1.00 0.00 O ATOM 313 CB ILE A 21 42.100 4.058 3.283 1.00 0.00 C ATOM 314 CG1 ILE A 21 41.934 5.016 4.464 1.00 0.00 C ATOM 315 CG2 ILE A 21 43.417 3.309 3.371 1.00 0.00 C ATOM 316 CD1 ILE A 21 41.801 4.319 5.799 1.00 0.00 C ATOM 0 H ILE A 21 39.918 4.788 2.142 1.00 0.00 H new ATOM 0 HA ILE A 21 42.690 5.683 1.968 1.00 0.00 H new ATOM 0 HB ILE A 21 41.298 3.321 3.317 1.00 0.00 H new ATOM 0 HG12 ILE A 21 42.792 5.688 4.499 1.00 0.00 H new ATOM 0 HG13 ILE A 21 41.052 5.634 4.298 1.00 0.00 H new ATOM 0 HG21 ILE A 21 43.464 2.765 4.314 1.00 0.00 H new ATOM 0 HG22 ILE A 21 43.491 2.605 2.542 1.00 0.00 H new ATOM 0 HG23 ILE A 21 44.243 4.018 3.320 1.00 0.00 H new ATOM 0 HD11 ILE A 21 41.687 5.062 6.588 1.00 0.00 H new ATOM 0 HD12 ILE A 21 40.927 3.668 5.784 1.00 0.00 H new ATOM 0 HD13 ILE A 21 42.694 3.723 5.989 1.00 0.00 H new ATOM 328 N THR A 22 41.848 2.724 0.779 1.00 0.00 N ATOM 329 CA THR A 22 42.180 1.749 -0.253 1.00 0.00 C ATOM 330 C THR A 22 41.608 2.116 -1.618 1.00 0.00 C ATOM 331 O THR A 22 41.868 1.420 -2.600 1.00 0.00 O ATOM 332 CB THR A 22 41.724 0.349 0.158 1.00 0.00 C ATOM 333 OG1 THR A 22 40.329 0.318 0.407 1.00 0.00 O ATOM 334 CG2 THR A 22 42.432 -0.161 1.395 1.00 0.00 C ATOM 0 H THR A 22 41.159 2.401 1.459 1.00 0.00 H new ATOM 0 HA THR A 22 43.266 1.757 -0.351 1.00 0.00 H new ATOM 0 HB THR A 22 41.977 -0.298 -0.682 1.00 0.00 H new ATOM 0 HG1 THR A 22 39.976 1.232 0.404 1.00 0.00 H new ATOM 0 HG21 THR A 22 42.067 -1.159 1.638 1.00 0.00 H new ATOM 0 HG22 THR A 22 43.505 -0.203 1.209 1.00 0.00 H new ATOM 0 HG23 THR A 22 42.235 0.511 2.230 1.00 0.00 H new ATOM 342 N ASP A 23 40.861 3.215 -1.706 1.00 0.00 N ATOM 343 CA ASP A 23 40.319 3.628 -2.995 1.00 0.00 C ATOM 344 C ASP A 23 41.438 3.575 -4.020 1.00 0.00 C ATOM 345 O ASP A 23 41.214 3.316 -5.202 1.00 0.00 O ATOM 346 CB ASP A 23 39.727 5.040 -2.928 1.00 0.00 C ATOM 347 CG ASP A 23 39.176 5.495 -4.264 1.00 0.00 C ATOM 348 OD1 ASP A 23 39.424 4.804 -5.274 1.00 0.00 O ATOM 349 OD2 ASP A 23 38.494 6.541 -4.300 1.00 0.00 O ATOM 0 H ASP A 23 40.623 3.821 -0.921 1.00 0.00 H new ATOM 0 HA ASP A 23 39.511 2.953 -3.278 1.00 0.00 H new ATOM 0 HB2 ASP A 23 38.932 5.064 -2.182 1.00 0.00 H new ATOM 0 HB3 ASP A 23 40.495 5.739 -2.597 1.00 0.00 H new ATOM 354 N ASN A 24 42.654 3.806 -3.535 1.00 0.00 N ATOM 355 CA ASN A 24 43.845 3.768 -4.372 1.00 0.00 C ATOM 356 C ASN A 24 44.538 2.416 -4.223 1.00 0.00 C ATOM 357 O ASN A 24 44.807 1.965 -3.110 1.00 0.00 O ATOM 358 CB ASN A 24 44.801 4.899 -3.979 1.00 0.00 C ATOM 359 CG ASN A 24 45.428 5.582 -5.180 1.00 0.00 C ATOM 360 OD1 ASN A 24 46.628 5.463 -5.419 1.00 0.00 O ATOM 361 ND2 ASN A 24 44.616 6.308 -5.944 1.00 0.00 N ATOM 0 H ASN A 24 42.840 4.024 -2.556 1.00 0.00 H new ATOM 0 HA ASN A 24 43.553 3.904 -5.413 1.00 0.00 H new ATOM 0 HB2 ASN A 24 44.259 5.638 -3.388 1.00 0.00 H new ATOM 0 HB3 ASN A 24 45.589 4.498 -3.342 1.00 0.00 H new ATOM 0 HD21 ASN A 24 44.984 6.792 -6.763 1.00 0.00 H new ATOM 0 HD22 ASN A 24 43.626 6.381 -5.710 1.00 0.00 H new ATOM 368 N PRO A 25 44.831 1.749 -5.348 1.00 0.00 N ATOM 369 CA PRO A 25 45.491 0.439 -5.347 1.00 0.00 C ATOM 370 C PRO A 25 46.752 0.445 -4.507 1.00 0.00 C ATOM 371 O PRO A 25 47.087 -0.539 -3.847 1.00 0.00 O ATOM 372 CB PRO A 25 45.848 0.213 -6.825 1.00 0.00 C ATOM 373 CG PRO A 25 45.633 1.531 -7.492 1.00 0.00 C ATOM 374 CD PRO A 25 44.552 2.210 -6.707 1.00 0.00 C ATOM 0 HA PRO A 25 44.854 -0.338 -4.924 1.00 0.00 H new ATOM 0 HB2 PRO A 25 46.881 -0.118 -6.933 1.00 0.00 H new ATOM 0 HB3 PRO A 25 45.218 -0.559 -7.268 1.00 0.00 H new ATOM 0 HG2 PRO A 25 46.548 2.124 -7.493 1.00 0.00 H new ATOM 0 HG3 PRO A 25 45.338 1.400 -8.533 1.00 0.00 H new ATOM 0 HD2 PRO A 25 44.608 3.295 -6.790 1.00 0.00 H new ATOM 0 HD3 PRO A 25 43.557 1.915 -7.042 1.00 0.00 H new ATOM 382 N CYS A 26 47.445 1.570 -4.539 1.00 0.00 N ATOM 383 CA CYS A 26 48.678 1.732 -3.784 1.00 0.00 C ATOM 384 C CYS A 26 48.414 1.740 -2.284 1.00 0.00 C ATOM 385 O CYS A 26 49.336 1.578 -1.484 1.00 0.00 O ATOM 386 CB CYS A 26 49.392 3.017 -4.204 1.00 0.00 C ATOM 387 SG CYS A 26 50.057 2.953 -5.897 1.00 0.00 S ATOM 0 H CYS A 26 47.174 2.390 -5.082 1.00 0.00 H new ATOM 0 HA CYS A 26 49.321 0.880 -4.006 1.00 0.00 H new ATOM 0 HB2 CYS A 26 48.696 3.853 -4.126 1.00 0.00 H new ATOM 0 HB3 CYS A 26 50.207 3.215 -3.508 1.00 0.00 H new ATOM 392 N ILE A 27 47.158 1.934 -1.901 1.00 0.00 N ATOM 393 CA ILE A 27 46.806 1.964 -0.490 1.00 0.00 C ATOM 394 C ILE A 27 46.036 0.719 -0.069 1.00 0.00 C ATOM 395 O ILE A 27 45.088 0.294 -0.731 1.00 0.00 O ATOM 396 CB ILE A 27 45.980 3.211 -0.131 1.00 0.00 C ATOM 397 CG1 ILE A 27 46.715 4.469 -0.597 1.00 0.00 C ATOM 398 CG2 ILE A 27 45.726 3.259 1.372 1.00 0.00 C ATOM 399 CD1 ILE A 27 45.965 5.752 -0.319 1.00 0.00 C ATOM 0 H ILE A 27 46.375 2.071 -2.541 1.00 0.00 H new ATOM 0 HA ILE A 27 47.751 1.996 0.053 1.00 0.00 H new ATOM 0 HB ILE A 27 45.016 3.162 -0.638 1.00 0.00 H new ATOM 0 HG12 ILE A 27 47.687 4.514 -0.106 1.00 0.00 H new ATOM 0 HG13 ILE A 27 46.902 4.393 -1.668 1.00 0.00 H new ATOM 0 HG21 ILE A 27 45.140 4.146 1.614 1.00 0.00 H new ATOM 0 HG22 ILE A 27 45.177 2.368 1.677 1.00 0.00 H new ATOM 0 HG23 ILE A 27 46.678 3.298 1.901 1.00 0.00 H new ATOM 0 HD11 ILE A 27 46.549 6.600 -0.677 1.00 0.00 H new ATOM 0 HD12 ILE A 27 45.004 5.730 -0.833 1.00 0.00 H new ATOM 0 HD13 ILE A 27 45.801 5.852 0.754 1.00 0.00 H new ATOM 411 N SER A 28 46.452 0.155 1.053 1.00 0.00 N ATOM 412 CA SER A 28 45.828 -1.027 1.624 1.00 0.00 C ATOM 413 C SER A 28 45.760 -0.833 3.125 1.00 0.00 C ATOM 414 O SER A 28 46.513 -0.026 3.658 1.00 0.00 O ATOM 415 CB SER A 28 46.635 -2.281 1.277 1.00 0.00 C ATOM 416 OG SER A 28 46.142 -3.414 1.969 1.00 0.00 O ATOM 0 H SER A 28 47.239 0.508 1.598 1.00 0.00 H new ATOM 0 HA SER A 28 44.826 -1.161 1.216 1.00 0.00 H new ATOM 0 HB2 SER A 28 46.590 -2.460 0.203 1.00 0.00 H new ATOM 0 HB3 SER A 28 47.683 -2.124 1.531 1.00 0.00 H new ATOM 0 HG SER A 28 46.674 -4.201 1.728 1.00 0.00 H new ATOM 422 N CYS A 29 44.882 -1.546 3.823 1.00 0.00 N ATOM 423 CA CYS A 29 44.791 -1.386 5.245 1.00 0.00 C ATOM 424 C CYS A 29 44.645 -2.729 5.894 1.00 0.00 C ATOM 425 O CYS A 29 43.934 -3.590 5.391 1.00 0.00 O ATOM 426 CB CYS A 29 43.608 -0.502 5.616 1.00 0.00 C ATOM 427 SG CYS A 29 43.804 0.364 7.199 1.00 0.00 S ATOM 0 H CYS A 29 44.238 -2.228 3.422 1.00 0.00 H new ATOM 0 HA CYS A 29 45.703 -0.906 5.599 1.00 0.00 H new ATOM 0 HB2 CYS A 29 43.456 0.234 4.827 1.00 0.00 H new ATOM 0 HB3 CYS A 29 42.708 -1.115 5.658 1.00 0.00 H new ATOM 432 N VAL A 30 45.292 -2.900 7.022 1.00 0.00 N ATOM 433 CA VAL A 30 45.185 -4.148 7.740 1.00 0.00 C ATOM 434 C VAL A 30 44.945 -3.911 9.181 1.00 0.00 C ATOM 435 O VAL A 30 45.475 -2.992 9.797 1.00 0.00 O ATOM 436 CB VAL A 30 46.375 -5.081 7.583 1.00 0.00 C ATOM 437 CG1 VAL A 30 47.573 -4.574 8.375 1.00 0.00 C ATOM 438 CG2 VAL A 30 45.970 -6.487 8.001 1.00 0.00 C ATOM 0 H VAL A 30 45.892 -2.200 7.459 1.00 0.00 H new ATOM 0 HA VAL A 30 44.333 -4.652 7.283 1.00 0.00 H new ATOM 0 HB VAL A 30 46.681 -5.107 6.537 1.00 0.00 H new ATOM 0 HG11 VAL A 30 48.411 -5.259 8.246 1.00 0.00 H new ATOM 0 HG12 VAL A 30 47.855 -3.584 8.015 1.00 0.00 H new ATOM 0 HG13 VAL A 30 47.312 -4.515 9.432 1.00 0.00 H new ATOM 0 HG21 VAL A 30 46.821 -7.159 7.890 1.00 0.00 H new ATOM 0 HG22 VAL A 30 45.648 -6.478 9.042 1.00 0.00 H new ATOM 0 HG23 VAL A 30 45.150 -6.832 7.371 1.00 0.00 H new ATOM 448 N CYS A 31 44.090 -4.732 9.686 1.00 0.00 N ATOM 449 CA CYS A 31 43.673 -4.628 11.046 1.00 0.00 C ATOM 450 C CYS A 31 44.836 -4.653 12.045 1.00 0.00 C ATOM 451 O CYS A 31 45.228 -5.707 12.541 1.00 0.00 O ATOM 452 CB CYS A 31 42.679 -5.729 11.360 1.00 0.00 C ATOM 453 SG CYS A 31 41.866 -5.542 12.968 1.00 0.00 S ATOM 0 H CYS A 31 43.658 -5.497 9.168 1.00 0.00 H new ATOM 0 HA CYS A 31 43.200 -3.652 11.160 1.00 0.00 H new ATOM 0 HB2 CYS A 31 41.919 -5.753 10.579 1.00 0.00 H new ATOM 0 HB3 CYS A 31 43.194 -6.689 11.333 1.00 0.00 H new ATOM 458 N LEU A 32 45.356 -3.475 12.359 1.00 0.00 N ATOM 459 CA LEU A 32 46.445 -3.336 13.325 1.00 0.00 C ATOM 460 C LEU A 32 45.891 -3.035 14.713 1.00 0.00 C ATOM 461 O LEU A 32 45.204 -2.033 14.907 1.00 0.00 O ATOM 462 CB LEU A 32 47.369 -2.198 12.904 1.00 0.00 C ATOM 463 CG LEU A 32 48.144 -1.534 14.032 1.00 0.00 C ATOM 464 CD1 LEU A 32 48.862 -2.574 14.877 1.00 0.00 C ATOM 465 CD2 LEU A 32 49.129 -0.516 13.472 1.00 0.00 C ATOM 0 H LEU A 32 45.040 -2.592 11.957 1.00 0.00 H new ATOM 0 HA LEU A 32 47.000 -4.274 13.354 1.00 0.00 H new ATOM 0 HB2 LEU A 32 48.081 -2.582 12.174 1.00 0.00 H new ATOM 0 HB3 LEU A 32 46.774 -1.438 12.399 1.00 0.00 H new ATOM 0 HG LEU A 32 47.437 -1.009 14.674 1.00 0.00 H new ATOM 0 HD11 LEU A 32 49.410 -2.077 15.678 1.00 0.00 H new ATOM 0 HD12 LEU A 32 48.132 -3.260 15.308 1.00 0.00 H new ATOM 0 HD13 LEU A 32 49.559 -3.132 14.252 1.00 0.00 H new ATOM 0 HD21 LEU A 32 49.676 -0.050 14.292 1.00 0.00 H new ATOM 0 HD22 LEU A 32 49.831 -1.017 12.806 1.00 0.00 H new ATOM 0 HD23 LEU A 32 48.586 0.249 12.917 1.00 0.00 H new ATOM 477 N ASN A 33 46.193 -3.897 15.680 1.00 0.00 N ATOM 478 CA ASN A 33 45.711 -3.690 17.040 1.00 0.00 C ATOM 479 C ASN A 33 44.232 -3.323 17.009 1.00 0.00 C ATOM 480 O ASN A 33 43.792 -2.408 17.708 1.00 0.00 O ATOM 481 CB ASN A 33 46.517 -2.582 17.727 1.00 0.00 C ATOM 482 CG ASN A 33 47.532 -3.126 18.715 1.00 0.00 C ATOM 483 OD1 ASN A 33 47.498 -4.303 19.073 1.00 0.00 O ATOM 484 ND2 ASN A 33 48.441 -2.268 19.167 1.00 0.00 N ATOM 0 H ASN A 33 46.761 -4.734 15.549 1.00 0.00 H new ATOM 0 HA ASN A 33 45.839 -4.612 17.607 1.00 0.00 H new ATOM 0 HB2 ASN A 33 47.033 -1.991 16.970 1.00 0.00 H new ATOM 0 HB3 ASN A 33 45.834 -1.910 18.246 1.00 0.00 H new ATOM 0 HD21 ASN A 33 49.146 -2.577 19.836 1.00 0.00 H new ATOM 0 HD22 ASN A 33 48.434 -1.300 18.844 1.00 0.00 H new ATOM 491 N GLN A 34 43.478 -4.021 16.169 1.00 0.00 N ATOM 492 CA GLN A 34 42.057 -3.751 16.014 1.00 0.00 C ATOM 493 C GLN A 34 41.848 -2.350 15.482 1.00 0.00 C ATOM 494 O GLN A 34 40.862 -1.683 15.791 1.00 0.00 O ATOM 495 CB GLN A 34 41.332 -3.890 17.331 1.00 0.00 C ATOM 496 CG GLN A 34 41.291 -5.312 17.861 1.00 0.00 C ATOM 497 CD GLN A 34 40.659 -5.408 19.236 1.00 0.00 C ATOM 498 OE1 GLN A 34 40.642 -4.436 19.992 1.00 0.00 O ATOM 499 NE2 GLN A 34 40.136 -6.581 19.567 1.00 0.00 N ATOM 0 H GLN A 34 43.829 -4.779 15.584 1.00 0.00 H new ATOM 0 HA GLN A 34 41.654 -4.479 15.310 1.00 0.00 H new ATOM 0 HB2 GLN A 34 41.815 -3.251 18.070 1.00 0.00 H new ATOM 0 HB3 GLN A 34 40.311 -3.527 17.213 1.00 0.00 H new ATOM 0 HG2 GLN A 34 40.733 -5.938 17.165 1.00 0.00 H new ATOM 0 HG3 GLN A 34 42.305 -5.708 17.904 1.00 0.00 H new ATOM 0 HE21 GLN A 34 40.172 -7.360 18.909 1.00 0.00 H new ATOM 0 HE22 GLN A 34 39.697 -6.705 20.479 1.00 0.00 H new ATOM 508 N LYS A 35 42.791 -1.928 14.674 1.00 0.00 N ATOM 509 CA LYS A 35 42.756 -0.612 14.058 1.00 0.00 C ATOM 510 C LYS A 35 43.259 -0.716 12.632 1.00 0.00 C ATOM 511 O LYS A 35 44.291 -1.325 12.372 1.00 0.00 O ATOM 512 CB LYS A 35 43.608 0.381 14.843 1.00 0.00 C ATOM 513 CG LYS A 35 43.133 0.601 16.269 1.00 0.00 C ATOM 514 CD LYS A 35 43.951 1.675 16.970 1.00 0.00 C ATOM 515 CE LYS A 35 43.567 1.798 18.433 1.00 0.00 C ATOM 516 NZ LYS A 35 44.333 0.847 19.287 1.00 0.00 N ATOM 0 H LYS A 35 43.608 -2.484 14.421 1.00 0.00 H new ATOM 0 HA LYS A 35 41.728 -0.249 14.061 1.00 0.00 H new ATOM 0 HB2 LYS A 35 44.638 0.025 14.864 1.00 0.00 H new ATOM 0 HB3 LYS A 35 43.611 1.337 14.319 1.00 0.00 H new ATOM 0 HG2 LYS A 35 42.082 0.889 16.263 1.00 0.00 H new ATOM 0 HG3 LYS A 35 43.204 -0.333 16.826 1.00 0.00 H new ATOM 0 HD2 LYS A 35 45.012 1.437 16.890 1.00 0.00 H new ATOM 0 HD3 LYS A 35 43.801 2.632 16.471 1.00 0.00 H new ATOM 0 HE2 LYS A 35 43.748 2.818 18.772 1.00 0.00 H new ATOM 0 HE3 LYS A 35 42.499 1.609 18.546 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 44.043 0.961 20.279 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 44.141 -0.128 18.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 45.350 1.043 19.199 1.00 0.00 H new ATOM 530 N ALA A 36 42.524 -0.135 11.712 1.00 0.00 N ATOM 531 CA ALA A 36 42.898 -0.194 10.313 1.00 0.00 C ATOM 532 C ALA A 36 44.311 0.308 10.078 1.00 0.00 C ATOM 533 O ALA A 36 44.592 1.502 10.191 1.00 0.00 O ATOM 534 CB ALA A 36 41.916 0.588 9.461 1.00 0.00 C ATOM 0 H ALA A 36 41.666 0.383 11.903 1.00 0.00 H new ATOM 0 HA ALA A 36 42.868 -1.243 10.019 1.00 0.00 H new ATOM 0 HB1 ALA A 36 42.216 0.530 8.415 1.00 0.00 H new ATOM 0 HB2 ALA A 36 40.918 0.166 9.576 1.00 0.00 H new ATOM 0 HB3 ALA A 36 41.908 1.630 9.779 1.00 0.00 H new ATOM 540 N GLU A 37 45.189 -0.616 9.717 1.00 0.00 N ATOM 541 CA GLU A 37 46.567 -0.280 9.426 1.00 0.00 C ATOM 542 C GLU A 37 46.735 -0.072 7.932 1.00 0.00 C ATOM 543 O GLU A 37 46.948 -1.035 7.198 1.00 0.00 O ATOM 544 CB GLU A 37 47.503 -1.397 9.855 1.00 0.00 C ATOM 545 CG GLU A 37 48.930 -0.939 10.114 1.00 0.00 C ATOM 546 CD GLU A 37 49.850 -2.081 10.500 1.00 0.00 C ATOM 547 OE1 GLU A 37 49.360 -3.225 10.617 1.00 0.00 O ATOM 548 OE2 GLU A 37 51.058 -1.832 10.693 1.00 0.00 O ATOM 0 H GLU A 37 44.967 -1.607 9.620 1.00 0.00 H new ATOM 0 HA GLU A 37 46.813 0.629 9.975 1.00 0.00 H new ATOM 0 HB2 GLU A 37 47.110 -1.859 10.760 1.00 0.00 H new ATOM 0 HB3 GLU A 37 47.513 -2.166 9.083 1.00 0.00 H new ATOM 0 HG2 GLU A 37 49.319 -0.451 9.220 1.00 0.00 H new ATOM 0 HG3 GLU A 37 48.929 -0.194 10.909 1.00 0.00 H new ATOM 555 N CYS A 38 46.627 1.162 7.473 1.00 0.00 N ATOM 556 CA CYS A 38 46.753 1.428 6.044 1.00 0.00 C ATOM 557 C CYS A 38 48.031 2.168 5.684 1.00 0.00 C ATOM 558 O CYS A 38 48.462 3.089 6.379 1.00 0.00 O ATOM 559 CB CYS A 38 45.539 2.195 5.516 1.00 0.00 C ATOM 560 SG CYS A 38 44.144 2.297 6.681 1.00 0.00 S ATOM 0 H CYS A 38 46.456 1.984 8.052 1.00 0.00 H new ATOM 0 HA CYS A 38 46.800 0.451 5.562 1.00 0.00 H new ATOM 0 HB2 CYS A 38 45.850 3.206 5.253 1.00 0.00 H new ATOM 0 HB3 CYS A 38 45.195 1.718 4.598 1.00 0.00 H new ATOM 565 N LYS A 39 48.617 1.746 4.568 1.00 0.00 N ATOM 566 CA LYS A 39 49.840 2.336 4.049 1.00 0.00 C ATOM 567 C LYS A 39 49.710 2.548 2.542 1.00 0.00 C ATOM 568 O LYS A 39 49.057 1.763 1.854 1.00 0.00 O ATOM 569 CB LYS A 39 51.030 1.426 4.360 1.00 20.00 C ATOM 570 CG LYS A 39 51.239 1.202 5.850 1.00 20.00 C ATOM 571 CD LYS A 39 52.293 0.138 6.116 1.00 20.00 C ATOM 572 CE LYS A 39 53.685 0.612 5.728 1.00 20.00 C ATOM 573 NZ LYS A 39 54.304 -0.275 4.703 1.00 20.00 N ATOM 0 H LYS A 39 48.253 0.982 3.998 1.00 0.00 H new ATOM 0 HA LYS A 39 50.007 3.302 4.527 1.00 0.00 H new ATOM 0 HB2 LYS A 39 50.880 0.463 3.872 1.00 20.00 H new ATOM 0 HB3 LYS A 39 51.934 1.862 3.934 1.00 20.00 H new ATOM 0 HG2 LYS A 39 51.540 2.138 6.320 1.00 20.00 H new ATOM 0 HG3 LYS A 39 50.296 0.904 6.309 1.00 20.00 H new ATOM 0 HD2 LYS A 39 52.281 -0.129 7.173 1.00 20.00 H new ATOM 0 HD3 LYS A 39 52.047 -0.765 5.557 1.00 20.00 H new ATOM 0 HE2 LYS A 39 53.628 1.630 5.342 1.00 20.00 H new ATOM 0 HE3 LYS A 39 54.319 0.642 6.614 1.00 20.00 H new ATOM 0 HZ1 LYS A 39 55.252 0.080 4.464 1.00 20.00 H new ATOM 0 HZ2 LYS A 39 54.381 -1.241 5.081 1.00 20.00 H new ATOM 0 HZ3 LYS A 39 53.712 -0.284 3.848 1.00 20.00 H new ATOM 587 N GLN A 40 50.316 3.613 2.030 1.00 0.00 N ATOM 588 CA GLN A 40 50.240 3.912 0.602 1.00 0.00 C ATOM 589 C GLN A 40 51.556 3.597 -0.107 1.00 0.00 C ATOM 590 O GLN A 40 52.636 3.781 0.452 1.00 0.00 O ATOM 591 CB GLN A 40 49.856 5.376 0.387 1.00 0.00 C ATOM 592 CG GLN A 40 49.672 5.752 -1.074 1.00 0.00 C ATOM 593 CD GLN A 40 49.345 7.222 -1.260 1.00 0.00 C ATOM 594 OE1 GLN A 40 50.119 8.096 -0.872 1.00 0.00 O ATOM 595 NE2 GLN A 40 48.189 7.500 -1.852 1.00 0.00 N ATOM 0 H GLN A 40 50.862 4.280 2.576 1.00 0.00 H new ATOM 0 HA GLN A 40 49.469 3.275 0.168 1.00 0.00 H new ATOM 0 HB2 GLN A 40 48.931 5.582 0.925 1.00 0.00 H new ATOM 0 HB3 GLN A 40 50.627 6.012 0.822 1.00 0.00 H new ATOM 0 HG2 GLN A 40 50.582 5.513 -1.624 1.00 0.00 H new ATOM 0 HG3 GLN A 40 48.872 5.148 -1.503 1.00 0.00 H new ATOM 0 HE21 GLN A 40 47.578 6.743 -2.158 1.00 0.00 H new ATOM 0 HE22 GLN A 40 47.913 8.471 -2.001 1.00 0.00 H new ATOM 604 N GLU A 41 51.447 3.126 -1.348 1.00 0.00 N ATOM 605 CA GLU A 41 52.601 2.784 -2.148 1.00 0.00 C ATOM 606 C GLU A 41 52.914 3.866 -3.150 1.00 0.00 C ATOM 607 O GLU A 41 52.031 4.441 -3.788 1.00 0.00 O ATOM 608 CB GLU A 41 52.391 1.470 -2.900 1.00 0.00 C ATOM 609 CG GLU A 41 53.582 1.097 -3.770 1.00 0.00 C ATOM 610 CD GLU A 41 54.693 0.435 -2.981 1.00 0.00 C ATOM 611 OE1 GLU A 41 54.395 -0.178 -1.935 1.00 0.00 O ATOM 612 OE2 GLU A 41 55.862 0.528 -3.410 1.00 0.00 O ATOM 0 H GLU A 41 50.555 2.974 -1.818 1.00 0.00 H new ATOM 0 HA GLU A 41 53.436 2.675 -1.456 1.00 0.00 H new ATOM 0 HB2 GLU A 41 52.205 0.671 -2.183 1.00 0.00 H new ATOM 0 HB3 GLU A 41 51.501 1.551 -3.524 1.00 0.00 H new ATOM 0 HG2 GLU A 41 53.253 0.424 -4.562 1.00 0.00 H new ATOM 0 HG3 GLU A 41 53.969 1.994 -4.254 1.00 0.00 H new ATOM 619 N LYS A 42 54.190 4.110 -3.282 1.00 0.00 N ATOM 620 CA LYS A 42 54.702 5.099 -4.208 1.00 0.00 C ATOM 621 C LYS A 42 55.818 4.512 -5.059 1.00 0.00 C ATOM 622 O LYS A 42 56.712 3.830 -4.559 1.00 0.00 O ATOM 623 CB LYS A 42 55.200 6.323 -3.449 1.00 0.00 C ATOM 624 CG LYS A 42 54.104 7.015 -2.653 1.00 0.00 C ATOM 625 CD LYS A 42 54.600 8.291 -1.996 1.00 0.00 C ATOM 626 CE LYS A 42 53.529 8.908 -1.113 1.00 0.00 C ATOM 627 NZ LYS A 42 54.113 9.596 0.072 1.00 0.00 N ATOM 0 H LYS A 42 54.913 3.628 -2.749 1.00 0.00 H new ATOM 0 HA LYS A 42 53.892 5.403 -4.871 1.00 0.00 H new ATOM 0 HB2 LYS A 42 55.999 6.023 -2.771 1.00 0.00 H new ATOM 0 HB3 LYS A 42 55.631 7.032 -4.156 1.00 0.00 H new ATOM 0 HG2 LYS A 42 53.268 7.248 -3.313 1.00 0.00 H new ATOM 0 HG3 LYS A 42 53.727 6.336 -1.888 1.00 0.00 H new ATOM 0 HD2 LYS A 42 55.486 8.075 -1.400 1.00 0.00 H new ATOM 0 HD3 LYS A 42 54.898 9.006 -2.763 1.00 0.00 H new ATOM 0 HE2 LYS A 42 52.945 9.621 -1.695 1.00 0.00 H new ATOM 0 HE3 LYS A 42 52.842 8.131 -0.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 53.349 10.003 0.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 54.649 8.911 0.642 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 54.749 10.355 -0.246 1.00 0.00 H new ATOM 641 N CYS A 43 55.745 4.790 -6.350 1.00 0.00 N ATOM 642 CA CYS A 43 56.729 4.308 -7.313 1.00 0.00 C ATOM 643 C CYS A 43 58.116 4.890 -7.062 1.00 0.00 C ATOM 644 O CYS A 43 59.091 4.505 -7.708 1.00 0.00 O ATOM 645 CB CYS A 43 56.276 4.638 -8.727 1.00 0.00 C ATOM 646 SG CYS A 43 54.829 3.691 -9.304 1.00 0.00 S ATOM 0 H CYS A 43 55.003 5.356 -6.763 1.00 0.00 H new ATOM 0 HA CYS A 43 56.802 3.227 -7.191 1.00 0.00 H new ATOM 0 HB2 CYS A 43 56.042 5.701 -8.780 1.00 0.00 H new ATOM 0 HB3 CYS A 43 57.106 4.460 -9.411 1.00 0.00 H new ATOM 651 N ALA A 44 58.181 5.812 -6.125 1.00 0.00 N ATOM 652 CA ALA A 44 59.426 6.474 -5.740 1.00 0.00 C ATOM 653 C ALA A 44 60.552 5.456 -5.552 1.00 0.00 C ATOM 654 O ALA A 44 60.375 4.275 -5.844 1.00 0.00 O ATOM 655 CB ALA A 44 59.195 7.261 -4.461 1.00 0.00 C ATOM 0 H ALA A 44 57.367 6.132 -5.599 1.00 0.00 H new ATOM 0 HA ALA A 44 59.729 7.155 -6.535 1.00 0.00 H new ATOM 0 HB1 ALA A 44 60.120 7.758 -4.167 1.00 0.00 H new ATOM 0 HB2 ALA A 44 58.419 8.008 -4.629 1.00 0.00 H new ATOM 0 HB3 ALA A 44 58.880 6.583 -3.668 1.00 0.00 H new ATOM 661 N PRO A 45 61.732 5.891 -5.064 1.00 0.00 N ATOM 662 CA PRO A 45 62.867 4.998 -4.851 1.00 0.00 C ATOM 663 C PRO A 45 62.443 3.589 -4.480 1.00 0.00 C ATOM 664 O PRO A 45 61.346 3.366 -3.966 1.00 0.00 O ATOM 665 CB PRO A 45 63.595 5.683 -3.705 1.00 0.00 C ATOM 666 CG PRO A 45 63.402 7.140 -3.978 1.00 0.00 C ATOM 667 CD PRO A 45 62.068 7.277 -4.679 1.00 0.00 C ATOM 0 HA PRO A 45 63.474 4.858 -5.745 1.00 0.00 H new ATOM 0 HB2 PRO A 45 63.177 5.399 -2.739 1.00 0.00 H new ATOM 0 HB3 PRO A 45 64.652 5.416 -3.686 1.00 0.00 H new ATOM 0 HG2 PRO A 45 63.413 7.712 -3.050 1.00 0.00 H new ATOM 0 HG3 PRO A 45 64.208 7.527 -4.601 1.00 0.00 H new ATOM 0 HD2 PRO A 45 61.312 7.705 -4.021 1.00 0.00 H new ATOM 0 HD3 PRO A 45 62.138 7.929 -5.550 1.00 0.00 H new ATOM 675 N LEU A 46 63.322 2.642 -4.758 1.00 0.00 N ATOM 676 CA LEU A 46 63.063 1.258 -4.486 1.00 0.00 C ATOM 677 C LEU A 46 63.598 0.874 -3.136 1.00 0.00 C ATOM 678 O LEU A 46 64.056 1.712 -2.358 1.00 0.00 O ATOM 679 CB LEU A 46 63.752 0.392 -5.529 1.00 0.00 C ATOM 680 CG LEU A 46 65.272 0.578 -5.572 1.00 0.00 C ATOM 681 CD1 LEU A 46 66.004 -0.547 -4.856 1.00 0.00 C ATOM 682 CD2 LEU A 46 65.759 0.721 -7.008 1.00 0.00 C ATOM 0 H LEU A 46 64.233 2.822 -5.179 1.00 0.00 H new ATOM 0 HA LEU A 46 61.984 1.105 -4.511 1.00 0.00 H new ATOM 0 HB2 LEU A 46 63.528 -0.655 -5.325 1.00 0.00 H new ATOM 0 HB3 LEU A 46 63.338 0.622 -6.511 1.00 0.00 H new ATOM 0 HG LEU A 46 65.502 1.500 -5.038 1.00 0.00 H new ATOM 0 HD11 LEU A 46 67.079 -0.375 -4.911 1.00 0.00 H new ATOM 0 HD12 LEU A 46 65.694 -0.576 -3.811 1.00 0.00 H new ATOM 0 HD13 LEU A 46 65.764 -1.498 -5.332 1.00 0.00 H new ATOM 0 HD21 LEU A 46 66.841 0.852 -7.014 1.00 0.00 H new ATOM 0 HD22 LEU A 46 65.499 -0.175 -7.571 1.00 0.00 H new ATOM 0 HD23 LEU A 46 65.286 1.589 -7.468 1.00 0.00 H new ATOM 694 N ALA A 47 63.561 -0.409 -2.893 1.00 0.00 N ATOM 695 CA ALA A 47 64.062 -0.966 -1.677 1.00 0.00 C ATOM 696 C ALA A 47 63.027 -0.961 -0.575 1.00 0.00 C ATOM 697 O ALA A 47 61.825 -0.973 -0.843 1.00 0.00 O ATOM 698 CB ALA A 47 65.323 -0.276 -1.248 1.00 0.00 C ATOM 0 H ALA A 47 63.179 -1.097 -3.542 1.00 0.00 H new ATOM 0 HA ALA A 47 64.300 -2.011 -1.877 1.00 0.00 H new ATOM 0 HB1 ALA A 47 65.683 -0.720 -0.320 1.00 0.00 H new ATOM 0 HB2 ALA A 47 66.082 -0.390 -2.022 1.00 0.00 H new ATOM 0 HB3 ALA A 47 65.122 0.784 -1.090 1.00 0.00 H new ATOM 704 N GLU A 48 63.488 -1.023 0.673 1.00 0.00 N ATOM 705 CA GLU A 48 62.561 -1.106 1.786 1.00 0.00 C ATOM 706 C GLU A 48 61.670 -2.318 1.577 1.00 0.00 C ATOM 707 O GLU A 48 60.615 -2.465 2.194 1.00 0.00 O ATOM 708 CB GLU A 48 61.713 0.140 1.852 1.00 0.00 C ATOM 709 CG GLU A 48 62.426 1.320 2.475 1.00 0.00 C ATOM 710 CD GLU A 48 62.803 1.080 3.924 1.00 0.00 C ATOM 711 OE1 GLU A 48 62.226 0.161 4.544 1.00 0.00 O ATOM 712 OE2 GLU A 48 63.676 1.809 4.440 1.00 0.00 O ATOM 0 H GLU A 48 64.475 -1.017 0.930 1.00 0.00 H new ATOM 0 HA GLU A 48 63.114 -1.198 2.721 1.00 0.00 H new ATOM 0 HB2 GLU A 48 61.395 0.408 0.844 1.00 0.00 H new ATOM 0 HB3 GLU A 48 60.811 -0.074 2.425 1.00 0.00 H new ATOM 0 HG2 GLU A 48 63.327 1.539 1.901 1.00 0.00 H new ATOM 0 HG3 GLU A 48 61.786 2.200 2.412 1.00 0.00 H new ATOM 719 N ASP A 49 62.132 -3.153 0.662 1.00 0.00 N ATOM 720 CA ASP A 49 61.463 -4.375 0.239 1.00 0.00 C ATOM 721 C ASP A 49 61.561 -4.507 -1.284 1.00 0.00 C ATOM 722 O ASP A 49 60.647 -5.020 -1.927 1.00 0.00 O ATOM 723 CB ASP A 49 59.989 -4.382 0.660 1.00 0.00 C ATOM 724 CG ASP A 49 59.789 -4.890 2.075 1.00 0.00 C ATOM 725 OD1 ASP A 49 60.725 -5.509 2.621 1.00 0.00 O ATOM 726 OD2 ASP A 49 58.694 -4.668 2.635 1.00 0.00 O ATOM 0 H ASP A 49 63.014 -2.995 0.175 1.00 0.00 H new ATOM 0 HA ASP A 49 61.956 -5.218 0.722 1.00 0.00 H new ATOM 0 HB2 ASP A 49 59.587 -3.372 0.580 1.00 0.00 H new ATOM 0 HB3 ASP A 49 59.421 -5.006 -0.030 1.00 0.00 H new ATOM 731 N CYS A 50 62.676 -4.031 -1.860 1.00 0.00 N ATOM 732 CA CYS A 50 62.871 -4.098 -3.302 1.00 0.00 C ATOM 733 C CYS A 50 62.700 -5.546 -3.768 1.00 0.00 C ATOM 734 O CYS A 50 63.299 -6.461 -3.201 1.00 0.00 O ATOM 735 CB CYS A 50 64.273 -3.548 -3.694 1.00 0.00 C ATOM 736 SG CYS A 50 65.266 -4.695 -4.743 1.00 0.00 S ATOM 0 H CYS A 50 63.446 -3.600 -1.348 1.00 0.00 H new ATOM 0 HA CYS A 50 62.125 -3.476 -3.796 1.00 0.00 H new ATOM 0 HB2 CYS A 50 64.146 -2.605 -4.226 1.00 0.00 H new ATOM 0 HB3 CYS A 50 64.832 -3.328 -2.785 1.00 0.00 H new ATOM 741 N ALA A 51 61.903 -5.747 -4.807 1.00 0.00 N ATOM 742 CA ALA A 51 61.684 -7.079 -5.350 1.00 0.00 C ATOM 743 C ALA A 51 61.101 -7.051 -6.768 1.00 0.00 C ATOM 744 O ALA A 51 60.612 -8.072 -7.245 1.00 0.00 O ATOM 745 CB ALA A 51 60.789 -7.884 -4.420 1.00 0.00 C ATOM 0 H ALA A 51 61.397 -5.005 -5.291 1.00 0.00 H new ATOM 0 HA ALA A 51 62.659 -7.561 -5.421 1.00 0.00 H new ATOM 0 HB1 ALA A 51 60.632 -8.879 -4.837 1.00 0.00 H new ATOM 0 HB2 ALA A 51 61.264 -7.971 -3.443 1.00 0.00 H new ATOM 0 HB3 ALA A 51 59.828 -7.380 -4.313 1.00 0.00 H new ATOM 751 N LEU A 52 61.163 -5.889 -7.435 1.00 0.00 N ATOM 752 CA LEU A 52 60.650 -5.729 -8.786 1.00 0.00 C ATOM 753 C LEU A 52 60.183 -4.302 -8.951 1.00 0.00 C ATOM 754 O LEU A 52 58.993 -4.027 -8.854 1.00 0.00 O ATOM 755 CB LEU A 52 59.512 -6.702 -9.070 1.00 0.00 C ATOM 756 CG LEU A 52 58.743 -6.444 -10.363 1.00 0.00 C ATOM 757 CD1 LEU A 52 59.645 -5.792 -11.402 1.00 0.00 C ATOM 758 CD2 LEU A 52 58.175 -7.746 -10.894 1.00 0.00 C ATOM 0 H LEU A 52 61.572 -5.040 -7.045 1.00 0.00 H new ATOM 0 HA LEU A 52 61.443 -5.950 -9.501 1.00 0.00 H new ATOM 0 HB2 LEU A 52 59.919 -7.712 -9.104 1.00 0.00 H new ATOM 0 HB3 LEU A 52 58.811 -6.669 -8.236 1.00 0.00 H new ATOM 0 HG LEU A 52 57.920 -5.761 -10.152 1.00 0.00 H new ATOM 0 HD11 LEU A 52 59.079 -5.616 -12.317 1.00 0.00 H new ATOM 0 HD12 LEU A 52 60.016 -4.842 -11.017 1.00 0.00 H new ATOM 0 HD13 LEU A 52 60.487 -6.450 -11.617 1.00 0.00 H new ATOM 0 HD21 LEU A 52 57.627 -7.555 -11.817 1.00 0.00 H new ATOM 0 HD22 LEU A 52 58.989 -8.444 -11.093 1.00 0.00 H new ATOM 0 HD23 LEU A 52 57.500 -8.177 -10.154 1.00 0.00 H new ATOM 770 N VAL A 53 61.152 -3.403 -9.145 1.00 0.00 N ATOM 771 CA VAL A 53 60.886 -1.980 -9.270 1.00 0.00 C ATOM 772 C VAL A 53 59.648 -1.692 -10.059 1.00 0.00 C ATOM 773 O VAL A 53 59.728 -1.291 -11.214 1.00 0.00 O ATOM 774 CB VAL A 53 62.030 -1.168 -9.893 1.00 0.00 C ATOM 775 CG1 VAL A 53 62.636 -0.262 -8.838 1.00 0.00 C ATOM 776 CG2 VAL A 53 63.079 -2.035 -10.587 1.00 0.00 C ATOM 0 H VAL A 53 62.139 -3.648 -9.219 1.00 0.00 H new ATOM 0 HA VAL A 53 60.763 -1.665 -8.234 1.00 0.00 H new ATOM 0 HB VAL A 53 61.610 -0.553 -10.689 1.00 0.00 H new ATOM 0 HG11 VAL A 53 63.449 0.316 -9.278 1.00 0.00 H new ATOM 0 HG12 VAL A 53 61.872 0.417 -8.459 1.00 0.00 H new ATOM 0 HG13 VAL A 53 63.023 -0.867 -8.018 1.00 0.00 H new ATOM 0 HG21 VAL A 53 63.859 -1.398 -11.005 1.00 0.00 H new ATOM 0 HG22 VAL A 53 63.520 -2.721 -9.864 1.00 0.00 H new ATOM 0 HG23 VAL A 53 62.608 -2.605 -11.388 1.00 0.00 H new ATOM 786 N VAL A 54 58.525 -1.882 -9.399 1.00 0.00 N ATOM 787 CA VAL A 54 57.210 -1.633 -9.962 1.00 0.00 C ATOM 788 C VAL A 54 56.590 -2.905 -10.527 1.00 0.00 C ATOM 789 O VAL A 54 57.077 -3.499 -11.486 1.00 0.00 O ATOM 790 CB VAL A 54 57.237 -0.494 -10.998 1.00 0.00 C ATOM 791 CG1 VAL A 54 58.188 0.603 -10.523 1.00 0.00 C ATOM 792 CG2 VAL A 54 57.621 -1.004 -12.378 1.00 0.00 C ATOM 0 H VAL A 54 58.498 -2.220 -8.437 1.00 0.00 H new ATOM 0 HA VAL A 54 56.568 -1.301 -9.146 1.00 0.00 H new ATOM 0 HB VAL A 54 56.234 -0.077 -11.087 1.00 0.00 H new ATOM 0 HG11 VAL A 54 58.208 1.410 -11.256 1.00 0.00 H new ATOM 0 HG12 VAL A 54 57.845 0.992 -9.564 1.00 0.00 H new ATOM 0 HG13 VAL A 54 59.191 0.191 -10.410 1.00 0.00 H new ATOM 0 HG21 VAL A 54 57.630 -0.173 -13.083 1.00 0.00 H new ATOM 0 HG22 VAL A 54 58.612 -1.455 -12.336 1.00 0.00 H new ATOM 0 HG23 VAL A 54 56.896 -1.750 -12.705 1.00 0.00 H new ATOM 802 N LYS A 55 55.509 -3.320 -9.882 1.00 0.00 N ATOM 803 CA LYS A 55 54.784 -4.525 -10.252 1.00 0.00 C ATOM 804 C LYS A 55 53.386 -4.192 -10.755 1.00 0.00 C ATOM 805 O LYS A 55 52.829 -3.146 -10.421 1.00 0.00 O ATOM 806 CB LYS A 55 54.714 -5.479 -9.053 1.00 0.00 C ATOM 807 CG LYS A 55 55.993 -6.265 -8.823 1.00 0.00 C ATOM 808 CD LYS A 55 55.827 -7.271 -7.693 1.00 0.00 C ATOM 809 CE LYS A 55 57.111 -8.046 -7.440 1.00 0.00 C ATOM 810 NZ LYS A 55 56.842 -9.390 -6.858 1.00 0.00 N ATOM 0 H LYS A 55 55.109 -2.827 -9.084 1.00 0.00 H new ATOM 0 HA LYS A 55 55.320 -5.015 -11.065 1.00 0.00 H new ATOM 0 HB2 LYS A 55 54.485 -4.904 -8.156 1.00 0.00 H new ATOM 0 HB3 LYS A 55 53.891 -6.177 -9.203 1.00 0.00 H new ATOM 0 HG2 LYS A 55 56.272 -6.786 -9.739 1.00 0.00 H new ATOM 0 HG3 LYS A 55 56.806 -5.579 -8.586 1.00 0.00 H new ATOM 0 HD2 LYS A 55 55.530 -6.751 -6.782 1.00 0.00 H new ATOM 0 HD3 LYS A 55 55.024 -7.966 -7.939 1.00 0.00 H new ATOM 0 HE2 LYS A 55 57.658 -8.158 -8.376 1.00 0.00 H new ATOM 0 HE3 LYS A 55 57.750 -7.479 -6.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 57.742 -9.887 -6.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 56.343 -9.282 -5.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 56.253 -9.941 -7.515 1.00 0.00 H new ATOM 824 N GLN A 56 52.824 -5.084 -11.562 1.00 0.00 N ATOM 825 CA GLN A 56 51.489 -4.880 -12.112 1.00 0.00 C ATOM 826 C GLN A 56 51.339 -3.471 -12.674 1.00 0.00 C ATOM 827 O GLN A 56 51.169 -2.510 -11.922 1.00 0.00 O ATOM 828 CB GLN A 56 50.434 -5.118 -11.033 1.00 0.00 C ATOM 829 CG GLN A 56 50.415 -6.538 -10.497 1.00 0.00 C ATOM 830 CD GLN A 56 49.326 -6.753 -9.467 1.00 0.00 C ATOM 831 OE1 GLN A 56 48.157 -6.929 -9.809 1.00 0.00 O ATOM 832 NE2 GLN A 56 49.706 -6.730 -8.194 1.00 0.00 N ATOM 0 H GLN A 56 53.271 -5.954 -11.850 1.00 0.00 H new ATOM 0 HA GLN A 56 51.345 -5.594 -12.923 1.00 0.00 H new ATOM 0 HB2 GLN A 56 50.612 -4.430 -10.206 1.00 0.00 H new ATOM 0 HB3 GLN A 56 49.451 -4.880 -11.440 1.00 0.00 H new ATOM 0 HG2 GLN A 56 50.271 -7.233 -11.324 1.00 0.00 H new ATOM 0 HG3 GLN A 56 51.383 -6.768 -10.052 1.00 0.00 H new ATOM 0 HE21 GLN A 56 50.687 -6.581 -7.957 1.00 0.00 H new ATOM 0 HE22 GLN A 56 49.017 -6.862 -7.454 1.00 0.00 H new ATOM 841 N THR A 57 51.395 -3.350 -13.995 1.00 0.00 N ATOM 842 CA THR A 57 51.255 -2.053 -14.646 1.00 0.00 C ATOM 843 C THR A 57 49.861 -1.479 -14.410 1.00 0.00 C ATOM 844 O THR A 57 49.619 -0.292 -14.636 1.00 0.00 O ATOM 845 CB THR A 57 51.521 -2.177 -16.147 1.00 0.00 C ATOM 846 OG1 THR A 57 50.591 -3.057 -16.751 1.00 0.00 O ATOM 847 CG2 THR A 57 52.911 -2.684 -16.475 1.00 0.00 C ATOM 0 H THR A 57 51.536 -4.132 -14.635 1.00 0.00 H new ATOM 0 HA THR A 57 51.989 -1.375 -14.212 1.00 0.00 H new ATOM 0 HB THR A 57 51.421 -1.165 -16.538 1.00 0.00 H new ATOM 0 HG1 THR A 57 50.777 -3.121 -17.711 1.00 0.00 H new ATOM 0 HG21 THR A 57 53.029 -2.747 -17.557 1.00 0.00 H new ATOM 0 HG22 THR A 57 53.654 -1.998 -16.068 1.00 0.00 H new ATOM 0 HG23 THR A 57 53.051 -3.672 -16.037 1.00 0.00 H new ATOM 855 N GLY A 58 48.943 -2.330 -13.961 1.00 0.00 N ATOM 856 CA GLY A 58 47.585 -1.888 -13.710 1.00 0.00 C ATOM 857 C GLY A 58 47.234 -1.827 -12.234 1.00 0.00 C ATOM 858 O GLY A 58 46.272 -1.161 -11.850 1.00 0.00 O ATOM 0 H GLY A 58 49.116 -3.316 -13.767 1.00 0.00 H new ATOM 0 HA2 GLY A 58 47.445 -0.901 -14.150 1.00 0.00 H new ATOM 0 HA3 GLY A 58 46.892 -2.563 -14.213 1.00 0.00 H new ATOM 862 N ALA A 59 48.002 -2.524 -11.400 1.00 0.00 N ATOM 863 CA ALA A 59 47.741 -2.537 -9.961 1.00 0.00 C ATOM 864 C ALA A 59 48.141 -1.214 -9.309 1.00 0.00 C ATOM 865 O ALA A 59 47.295 -0.344 -9.094 1.00 0.00 O ATOM 866 CB ALA A 59 48.449 -3.713 -9.297 1.00 0.00 C ATOM 0 H ALA A 59 48.804 -3.083 -11.691 1.00 0.00 H new ATOM 0 HA ALA A 59 46.668 -2.660 -9.816 1.00 0.00 H new ATOM 0 HB1 ALA A 59 48.242 -3.705 -8.227 1.00 0.00 H new ATOM 0 HB2 ALA A 59 48.088 -4.646 -9.729 1.00 0.00 H new ATOM 0 HB3 ALA A 59 49.524 -3.630 -9.460 1.00 0.00 H new ATOM 872 N CYS A 60 49.427 -1.057 -8.999 1.00 0.00 N ATOM 873 CA CYS A 60 49.921 0.158 -8.382 1.00 0.00 C ATOM 874 C CYS A 60 51.363 0.377 -8.757 1.00 0.00 C ATOM 875 O CYS A 60 51.704 1.222 -9.586 1.00 0.00 O ATOM 876 CB CYS A 60 49.800 0.077 -6.855 1.00 0.00 C ATOM 877 SG CYS A 60 50.976 1.145 -5.953 1.00 0.00 S ATOM 0 H CYS A 60 50.143 -1.763 -9.169 1.00 0.00 H new ATOM 0 HA CYS A 60 49.319 0.993 -8.741 1.00 0.00 H new ATOM 0 HB2 CYS A 60 48.785 0.350 -6.567 1.00 0.00 H new ATOM 0 HB3 CYS A 60 49.953 -0.956 -6.544 1.00 0.00 H new ATOM 882 N CYS A 61 52.192 -0.394 -8.104 1.00 0.00 N ATOM 883 CA CYS A 61 53.630 -0.331 -8.294 1.00 0.00 C ATOM 884 C CYS A 61 54.335 -1.340 -7.401 1.00 0.00 C ATOM 885 O CYS A 61 53.723 -2.284 -6.905 1.00 0.00 O ATOM 886 CB CYS A 61 54.103 1.078 -7.970 1.00 0.00 C ATOM 887 SG CYS A 61 55.377 1.746 -9.087 1.00 0.00 S ATOM 0 H CYS A 61 51.894 -1.090 -7.420 1.00 0.00 H new ATOM 0 HA CYS A 61 53.870 -0.575 -9.329 1.00 0.00 H new ATOM 0 HB2 CYS A 61 53.242 1.746 -7.987 1.00 0.00 H new ATOM 0 HB3 CYS A 61 54.494 1.088 -6.953 1.00 0.00 H new ATOM 892 N GLU A 62 55.630 -1.140 -7.215 1.00 0.00 N ATOM 893 CA GLU A 62 56.425 -2.033 -6.401 1.00 0.00 C ATOM 894 C GLU A 62 57.809 -1.427 -6.171 1.00 0.00 C ATOM 895 O GLU A 62 57.928 -0.213 -6.018 1.00 0.00 O ATOM 896 CB GLU A 62 56.504 -3.391 -7.086 1.00 0.00 C ATOM 897 CG GLU A 62 56.753 -4.552 -6.137 1.00 0.00 C ATOM 898 CD GLU A 62 55.522 -4.917 -5.329 1.00 0.00 C ATOM 899 OE1 GLU A 62 54.399 -4.637 -5.800 1.00 0.00 O ATOM 900 OE2 GLU A 62 55.682 -5.480 -4.227 1.00 0.00 O ATOM 0 H GLU A 62 56.151 -0.362 -7.621 1.00 0.00 H new ATOM 0 HA GLU A 62 55.963 -2.172 -5.424 1.00 0.00 H new ATOM 0 HB2 GLU A 62 55.573 -3.569 -7.624 1.00 0.00 H new ATOM 0 HB3 GLU A 62 57.302 -3.365 -7.829 1.00 0.00 H new ATOM 0 HG2 GLU A 62 57.079 -5.421 -6.709 1.00 0.00 H new ATOM 0 HG3 GLU A 62 57.566 -4.294 -5.458 1.00 0.00 H new ATOM 907 N LYS A 63 58.848 -2.256 -6.158 1.00 0.00 N ATOM 908 CA LYS A 63 60.210 -1.755 -5.944 1.00 0.00 C ATOM 909 C LYS A 63 61.300 -2.726 -6.382 1.00 0.00 C ATOM 910 O LYS A 63 61.173 -3.926 -6.241 1.00 0.00 O ATOM 911 CB LYS A 63 60.431 -1.373 -4.485 1.00 0.00 C ATOM 912 CG LYS A 63 59.870 -0.010 -4.140 1.00 0.00 C ATOM 913 CD LYS A 63 60.261 0.420 -2.735 1.00 0.00 C ATOM 914 CE LYS A 63 59.620 1.748 -2.359 1.00 0.00 C ATOM 915 NZ LYS A 63 58.210 1.582 -1.914 1.00 0.00 N ATOM 0 H LYS A 63 58.780 -3.265 -6.291 1.00 0.00 H new ATOM 0 HA LYS A 63 60.293 -0.873 -6.579 1.00 0.00 H new ATOM 0 HB2 LYS A 63 59.968 -2.123 -3.844 1.00 0.00 H new ATOM 0 HB3 LYS A 63 61.499 -1.385 -4.270 1.00 0.00 H new ATOM 0 HG2 LYS A 63 60.231 0.725 -4.859 1.00 0.00 H new ATOM 0 HG3 LYS A 63 58.784 -0.032 -4.225 1.00 0.00 H new ATOM 0 HD2 LYS A 63 59.958 -0.346 -2.021 1.00 0.00 H new ATOM 0 HD3 LYS A 63 61.346 0.507 -2.669 1.00 0.00 H new ATOM 0 HE2 LYS A 63 60.198 2.217 -1.563 1.00 0.00 H new ATOM 0 HE3 LYS A 63 59.653 2.421 -3.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 57.828 2.503 -1.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 57.640 1.206 -2.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 58.175 0.920 -1.112 1.00 0.00 H new ATOM 929 N CYS A 64 62.367 -2.125 -6.897 1.00 0.00 N ATOM 930 CA CYS A 64 63.583 -2.799 -7.404 1.00 0.00 C ATOM 931 C CYS A 64 63.486 -4.295 -7.463 1.00 0.00 C ATOM 932 O CYS A 64 63.188 -4.975 -6.499 1.00 0.00 O ATOM 933 CB CYS A 64 64.792 -2.348 -6.615 1.00 0.00 C ATOM 934 SG CYS A 64 66.057 -3.604 -6.263 1.00 0.00 S ATOM 0 H CYS A 64 62.422 -1.110 -6.982 1.00 0.00 H new ATOM 0 HA CYS A 64 63.693 -2.492 -8.444 1.00 0.00 H new ATOM 0 HB2 CYS A 64 65.267 -1.531 -7.158 1.00 0.00 H new ATOM 0 HB3 CYS A 64 64.445 -1.940 -5.666 1.00 0.00 H new ATOM 939 N LYS A 65 63.748 -4.769 -8.648 1.00 0.00 N ATOM 940 CA LYS A 65 63.697 -6.184 -8.990 1.00 0.00 C ATOM 941 C LYS A 65 64.946 -6.902 -8.543 1.00 0.00 C ATOM 942 O LYS A 65 65.576 -7.657 -9.283 1.00 0.00 O ATOM 943 CB LYS A 65 63.507 -6.285 -10.471 1.00 0.00 C ATOM 944 CG LYS A 65 63.083 -7.660 -10.956 1.00 0.00 C ATOM 945 CD LYS A 65 62.916 -7.686 -12.466 1.00 0.00 C ATOM 946 CE LYS A 65 62.423 -9.039 -12.945 1.00 0.00 C ATOM 947 NZ LYS A 65 63.418 -9.710 -13.824 1.00 0.00 N ATOM 0 H LYS A 65 64.012 -4.174 -9.433 1.00 0.00 H new ATOM 0 HA LYS A 65 62.867 -6.666 -8.473 1.00 0.00 H new ATOM 0 HB2 LYS A 65 62.757 -5.557 -10.779 1.00 0.00 H new ATOM 0 HB3 LYS A 65 64.439 -6.010 -10.964 1.00 0.00 H new ATOM 0 HG2 LYS A 65 63.827 -8.399 -10.658 1.00 0.00 H new ATOM 0 HG3 LYS A 65 62.144 -7.943 -10.479 1.00 0.00 H new ATOM 0 HD2 LYS A 65 62.211 -6.912 -12.769 1.00 0.00 H new ATOM 0 HD3 LYS A 65 63.868 -7.454 -12.943 1.00 0.00 H new ATOM 0 HE2 LYS A 65 62.211 -9.674 -12.085 1.00 0.00 H new ATOM 0 HE3 LYS A 65 61.486 -8.913 -13.487 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 63.045 -10.631 -14.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 63.601 -9.116 -14.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 64.304 -9.853 -13.299 1.00 0.00 H new ATOM 961 N GLY A 66 65.263 -6.641 -7.309 1.00 0.00 N ATOM 962 CA GLY A 66 66.414 -7.223 -6.662 1.00 0.00 C ATOM 963 C GLY A 66 67.549 -7.512 -7.627 1.00 0.00 C ATOM 964 O GLY A 66 67.752 -6.704 -8.559 1.00 0.00 O ATOM 965 OXT GLY A 66 68.236 -8.539 -7.448 1.00 0.00 O ATOM 0 H GLY A 66 64.727 -6.011 -6.712 1.00 0.00 H new ATOM 0 HA2 GLY A 66 66.768 -6.547 -5.884 1.00 0.00 H new ATOM 0 HA3 GLY A 66 66.118 -8.149 -6.169 1.00 0.00 H new TER 969 GLY A 66