USER MOD reduce.3.24.130724 H: found=0, std=0, add=432, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 432 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 44 HIS : no HD1:sc= -0.548 K(o=-0.74,f=-3.9!) USER MOD Set 1.2: A 46 SER OG : rot -170:sc= -0.191 USER MOD Set 2.1: A 12 GLN : amide:sc= 0.705 K(o=1.9,f=-10!) USER MOD Set 2.2: A 49 LYS NZ :NH3+ -165:sc= 1.16 (180deg=-0.139) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 9 ASN : amide:sc= -7.78! C(o=-7.8!,f=-6!) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0.383 USER MOD Single : A 28 SER OG : rot -56:sc= 0.035 USER MOD Single : A 36 LYS NZ :NH3+ 177:sc= -2.61 (180deg=-2.76) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 20 N TYR A 2 2.184 7.703 -11.506 1.00 0.00 N ATOM 21 CA TYR A 2 1.993 6.627 -10.490 1.00 0.00 C ATOM 22 C TYR A 2 0.496 6.427 -10.239 1.00 0.00 C ATOM 23 O TYR A 2 -0.326 6.711 -11.088 1.00 0.00 O ATOM 24 CB TYR A 2 2.683 7.034 -9.188 1.00 0.00 C ATOM 25 CG TYR A 2 2.167 8.381 -8.744 1.00 0.00 C ATOM 26 CD1 TYR A 2 2.704 9.550 -9.295 1.00 0.00 C ATOM 27 CD2 TYR A 2 1.153 8.461 -7.783 1.00 0.00 C ATOM 28 CE1 TYR A 2 2.227 10.800 -8.885 1.00 0.00 C ATOM 29 CE2 TYR A 2 0.675 9.712 -7.373 1.00 0.00 C ATOM 30 CZ TYR A 2 1.212 10.881 -7.924 1.00 0.00 C ATOM 31 OH TYR A 2 0.741 12.114 -7.521 1.00 0.00 O ATOM 0 HA TYR A 2 2.426 5.695 -10.854 1.00 0.00 H new ATOM 0 HB2 TYR A 2 2.495 6.288 -8.416 1.00 0.00 H new ATOM 0 HB3 TYR A 2 3.762 7.076 -9.334 1.00 0.00 H new ATOM 0 HD1 TYR A 2 3.487 9.487 -10.037 1.00 0.00 H new ATOM 0 HD2 TYR A 2 0.739 7.559 -7.358 1.00 0.00 H new ATOM 0 HE1 TYR A 2 2.642 11.702 -9.310 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -0.108 9.775 -6.632 1.00 0.00 H new ATOM 0 HH TYR A 2 0.037 11.992 -6.850 1.00 0.00 H new ATOM 41 N LEU A 3 0.134 5.936 -9.078 1.00 0.00 N ATOM 42 CA LEU A 3 -1.309 5.711 -8.762 1.00 0.00 C ATOM 43 C LEU A 3 -1.581 6.138 -7.319 1.00 0.00 C ATOM 44 O LEU A 3 -0.753 5.978 -6.446 1.00 0.00 O ATOM 45 CB LEU A 3 -1.646 4.221 -8.920 1.00 0.00 C ATOM 46 CG LEU A 3 -1.230 3.718 -10.327 1.00 0.00 C ATOM 47 CD1 LEU A 3 0.177 3.108 -10.278 1.00 0.00 C ATOM 48 CD2 LEU A 3 -2.215 2.644 -10.809 1.00 0.00 C ATOM 0 H LEU A 3 0.781 5.680 -8.332 1.00 0.00 H new ATOM 0 HA LEU A 3 -1.925 6.297 -9.444 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -1.131 3.642 -8.153 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -2.715 4.066 -8.773 1.00 0.00 H new ATOM 0 HG LEU A 3 -1.238 4.566 -11.012 1.00 0.00 H new ATOM 0 HD11 LEU A 3 0.457 2.759 -11.272 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.889 3.863 -9.945 1.00 0.00 H new ATOM 0 HD13 LEU A 3 0.186 2.269 -9.583 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -1.917 2.295 -11.798 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -2.210 1.806 -10.112 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -3.218 3.067 -10.860 1.00 0.00 H new ATOM 60 N THR A 4 -2.739 6.682 -7.065 1.00 0.00 N ATOM 61 CA THR A 4 -3.069 7.121 -5.681 1.00 0.00 C ATOM 62 C THR A 4 -3.500 5.912 -4.847 1.00 0.00 C ATOM 63 O THR A 4 -3.739 4.841 -5.364 1.00 0.00 O ATOM 64 CB THR A 4 -4.212 8.139 -5.730 1.00 0.00 C ATOM 65 OG1 THR A 4 -5.329 7.560 -6.388 1.00 0.00 O ATOM 66 CG2 THR A 4 -3.757 9.384 -6.493 1.00 0.00 C ATOM 0 H THR A 4 -3.471 6.841 -7.757 1.00 0.00 H new ATOM 0 HA THR A 4 -2.190 7.579 -5.227 1.00 0.00 H new ATOM 0 HB THR A 4 -4.493 8.421 -4.715 1.00 0.00 H new ATOM 0 HG1 THR A 4 -6.063 8.209 -6.419 1.00 0.00 H new ATOM 0 HG21 THR A 4 -4.571 10.108 -6.527 1.00 0.00 H new ATOM 0 HG22 THR A 4 -2.899 9.827 -5.988 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.476 9.106 -7.509 1.00 0.00 H new ATOM 74 N LEU A 5 -3.606 6.085 -3.559 1.00 0.00 N ATOM 75 CA LEU A 5 -4.028 4.960 -2.674 1.00 0.00 C ATOM 76 C LEU A 5 -5.236 4.248 -3.290 1.00 0.00 C ATOM 77 O LEU A 5 -5.227 3.053 -3.510 1.00 0.00 O ATOM 78 CB LEU A 5 -4.415 5.537 -1.306 1.00 0.00 C ATOM 79 CG LEU A 5 -4.454 4.427 -0.243 1.00 0.00 C ATOM 80 CD1 LEU A 5 -4.663 5.058 1.142 1.00 0.00 C ATOM 81 CD2 LEU A 5 -5.600 3.440 -0.539 1.00 0.00 C ATOM 0 H LEU A 5 -3.417 6.964 -3.077 1.00 0.00 H new ATOM 0 HA LEU A 5 -3.213 4.245 -2.563 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.698 6.304 -1.013 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -5.390 6.020 -1.371 1.00 0.00 H new ATOM 0 HG LEU A 5 -3.510 3.883 -0.263 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -4.691 4.274 1.899 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -3.842 5.741 1.358 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -5.605 5.607 1.153 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -5.614 2.660 0.222 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -6.551 3.973 -0.530 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.447 2.988 -1.519 1.00 0.00 H new ATOM 93 N GLN A 6 -6.277 4.984 -3.557 1.00 0.00 N ATOM 94 CA GLN A 6 -7.511 4.378 -4.146 1.00 0.00 C ATOM 95 C GLN A 6 -7.154 3.360 -5.237 1.00 0.00 C ATOM 96 O GLN A 6 -7.364 2.173 -5.081 1.00 0.00 O ATOM 97 CB GLN A 6 -8.377 5.484 -4.752 1.00 0.00 C ATOM 98 CG GLN A 6 -8.752 6.494 -3.666 1.00 0.00 C ATOM 99 CD GLN A 6 -9.344 7.747 -4.315 1.00 0.00 C ATOM 100 OE1 GLN A 6 -10.132 7.654 -5.235 1.00 0.00 O ATOM 101 NE2 GLN A 6 -8.997 8.924 -3.870 1.00 0.00 N ATOM 0 H GLN A 6 -6.330 5.989 -3.392 1.00 0.00 H new ATOM 0 HA GLN A 6 -8.056 3.863 -3.355 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -7.837 5.983 -5.556 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -9.278 5.055 -5.191 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -9.473 6.053 -2.978 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -7.872 6.757 -3.080 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -8.335 9.003 -3.098 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -9.387 9.765 -4.295 1.00 0.00 H new ATOM 110 N GLU A 7 -6.634 3.812 -6.345 1.00 0.00 N ATOM 111 CA GLU A 7 -6.287 2.866 -7.447 1.00 0.00 C ATOM 112 C GLU A 7 -5.180 1.905 -7.000 1.00 0.00 C ATOM 113 O GLU A 7 -5.184 0.737 -7.344 1.00 0.00 O ATOM 114 CB GLU A 7 -5.806 3.663 -8.663 1.00 0.00 C ATOM 115 CG GLU A 7 -6.971 4.475 -9.233 1.00 0.00 C ATOM 116 CD GLU A 7 -7.997 3.528 -9.860 1.00 0.00 C ATOM 117 OE1 GLU A 7 -7.844 3.206 -11.026 1.00 0.00 O ATOM 118 OE2 GLU A 7 -8.920 3.142 -9.161 1.00 0.00 O ATOM 0 H GLU A 7 -6.434 4.794 -6.536 1.00 0.00 H new ATOM 0 HA GLU A 7 -7.172 2.286 -7.706 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -4.991 4.328 -8.377 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -5.414 2.987 -9.423 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -7.439 5.063 -8.443 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -6.606 5.179 -9.981 1.00 0.00 H new ATOM 125 N TRP A 8 -4.232 2.386 -6.242 1.00 0.00 N ATOM 126 CA TRP A 8 -3.122 1.505 -5.776 1.00 0.00 C ATOM 127 C TRP A 8 -3.689 0.173 -5.275 1.00 0.00 C ATOM 128 O TRP A 8 -3.117 -0.876 -5.492 1.00 0.00 O ATOM 129 CB TRP A 8 -2.378 2.206 -4.641 1.00 0.00 C ATOM 130 CG TRP A 8 -1.161 1.424 -4.270 1.00 0.00 C ATOM 131 CD1 TRP A 8 0.001 1.409 -4.963 1.00 0.00 C ATOM 132 CD2 TRP A 8 -0.967 0.547 -3.126 1.00 0.00 C ATOM 133 NE1 TRP A 8 0.897 0.580 -4.310 1.00 0.00 N ATOM 134 CE2 TRP A 8 0.346 0.027 -3.175 1.00 0.00 C ATOM 135 CE3 TRP A 8 -1.795 0.156 -2.061 1.00 0.00 C ATOM 136 CZ2 TRP A 8 0.824 -0.846 -2.203 1.00 0.00 C ATOM 137 CZ3 TRP A 8 -1.318 -0.728 -1.078 1.00 0.00 C ATOM 138 CH2 TRP A 8 -0.008 -1.226 -1.150 1.00 0.00 C ATOM 0 H TRP A 8 -4.178 3.354 -5.924 1.00 0.00 H new ATOM 0 HA TRP A 8 -2.438 1.309 -6.602 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -2.094 3.213 -4.948 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -3.032 2.309 -3.775 1.00 0.00 H new ATOM 0 HD1 TRP A 8 0.197 1.954 -5.875 1.00 0.00 H new ATOM 0 HE1 TRP A 8 1.849 0.401 -4.630 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -2.804 0.537 -1.997 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 1.833 -1.227 -2.263 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -1.962 -1.025 -0.264 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.356 -1.903 -0.391 1.00 0.00 H new ATOM 149 N ASN A 9 -4.812 0.209 -4.610 1.00 0.00 N ATOM 150 CA ASN A 9 -5.419 -1.055 -4.099 1.00 0.00 C ATOM 151 C ASN A 9 -6.297 -1.675 -5.188 1.00 0.00 C ATOM 152 O ASN A 9 -6.477 -2.875 -5.245 1.00 0.00 O ATOM 153 CB ASN A 9 -6.276 -0.745 -2.868 1.00 0.00 C ATOM 154 CG ASN A 9 -7.464 0.126 -3.278 1.00 0.00 C ATOM 155 OD1 ASN A 9 -7.551 1.276 -2.894 1.00 0.00 O ATOM 156 ND2 ASN A 9 -8.390 -0.376 -4.049 1.00 0.00 N ATOM 0 H ASN A 9 -5.336 1.058 -4.398 1.00 0.00 H new ATOM 0 HA ASN A 9 -4.629 -1.755 -3.827 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -6.630 -1.671 -2.416 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -5.678 -0.231 -2.116 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -9.186 0.197 -4.329 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -8.317 -1.341 -4.371 1.00 0.00 H new ATOM 163 N ALA A 10 -6.845 -0.867 -6.054 1.00 0.00 N ATOM 164 CA ALA A 10 -7.711 -1.413 -7.138 1.00 0.00 C ATOM 165 C ALA A 10 -6.908 -2.405 -7.981 1.00 0.00 C ATOM 166 O ALA A 10 -7.454 -3.128 -8.791 1.00 0.00 O ATOM 167 CB ALA A 10 -8.204 -0.272 -8.028 1.00 0.00 C ATOM 0 H ALA A 10 -6.731 0.147 -6.058 1.00 0.00 H new ATOM 0 HA ALA A 10 -8.567 -1.920 -6.694 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -8.837 -0.675 -8.819 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -8.778 0.435 -7.429 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -7.349 0.239 -8.472 1.00 0.00 H new ATOM 173 N ARG A 11 -5.614 -2.447 -7.799 1.00 0.00 N ATOM 174 CA ARG A 11 -4.778 -3.397 -8.593 1.00 0.00 C ATOM 175 C ARG A 11 -4.755 -4.760 -7.894 1.00 0.00 C ATOM 176 O ARG A 11 -4.619 -5.788 -8.528 1.00 0.00 O ATOM 177 CB ARG A 11 -3.345 -2.853 -8.702 1.00 0.00 C ATOM 178 CG ARG A 11 -3.272 -1.785 -9.800 1.00 0.00 C ATOM 179 CD ARG A 11 -1.821 -1.326 -9.984 1.00 0.00 C ATOM 180 NE ARG A 11 -1.674 -0.669 -11.314 1.00 0.00 N ATOM 181 CZ ARG A 11 -0.615 0.047 -11.574 1.00 0.00 C ATOM 182 NH1 ARG A 11 0.317 0.188 -10.672 1.00 0.00 N ATOM 183 NH2 ARG A 11 -0.486 0.622 -12.738 1.00 0.00 N ATOM 0 H ARG A 11 -5.100 -1.866 -7.136 1.00 0.00 H new ATOM 0 HA ARG A 11 -5.201 -3.506 -9.592 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.035 -2.427 -7.748 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.655 -3.666 -8.927 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -3.657 -2.187 -10.737 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.901 -0.935 -9.535 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.544 -0.632 -9.191 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.146 -2.179 -9.911 1.00 0.00 H new ATOM 0 HE ARG A 11 -2.401 -0.779 -12.021 1.00 0.00 H new ATOM 0 HH11 ARG A 11 0.218 -0.262 -9.762 1.00 0.00 H new ATOM 0 HH12 ARG A 11 1.144 0.748 -10.877 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -1.213 0.512 -13.445 1.00 0.00 H new ATOM 0 HH22 ARG A 11 0.342 1.182 -12.941 1.00 0.00 H new ATOM 197 N GLN A 12 -4.893 -4.781 -6.597 1.00 0.00 N ATOM 198 CA GLN A 12 -4.884 -6.083 -5.873 1.00 0.00 C ATOM 199 C GLN A 12 -6.202 -6.814 -6.134 1.00 0.00 C ATOM 200 O GLN A 12 -7.261 -6.220 -6.135 1.00 0.00 O ATOM 201 CB GLN A 12 -4.728 -5.834 -4.371 1.00 0.00 C ATOM 202 CG GLN A 12 -3.576 -4.856 -4.131 1.00 0.00 C ATOM 203 CD GLN A 12 -2.294 -5.410 -4.756 1.00 0.00 C ATOM 204 OE1 GLN A 12 -1.758 -6.397 -4.296 1.00 0.00 O ATOM 205 NE2 GLN A 12 -1.778 -4.810 -5.794 1.00 0.00 N ATOM 0 H GLN A 12 -5.011 -3.956 -6.009 1.00 0.00 H new ATOM 0 HA GLN A 12 -4.051 -6.691 -6.226 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -5.653 -5.430 -3.961 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -4.534 -6.774 -3.854 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -3.814 -3.885 -4.565 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -3.434 -4.701 -3.061 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -2.229 -3.981 -6.180 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -0.924 -5.171 -6.219 1.00 0.00 H new ATOM 214 N ARG A 13 -6.147 -8.099 -6.360 1.00 0.00 N ATOM 215 CA ARG A 13 -7.400 -8.861 -6.625 1.00 0.00 C ATOM 216 C ARG A 13 -8.115 -9.152 -5.304 1.00 0.00 C ATOM 217 O ARG A 13 -9.189 -9.718 -5.282 1.00 0.00 O ATOM 218 CB ARG A 13 -7.059 -10.180 -7.321 1.00 0.00 C ATOM 219 CG ARG A 13 -5.932 -10.885 -6.562 1.00 0.00 C ATOM 220 CD ARG A 13 -5.840 -12.342 -7.021 1.00 0.00 C ATOM 221 NE ARG A 13 -4.745 -13.030 -6.283 1.00 0.00 N ATOM 222 CZ ARG A 13 -4.679 -14.334 -6.281 1.00 0.00 C ATOM 223 NH1 ARG A 13 -5.573 -15.034 -6.924 1.00 0.00 N ATOM 224 NH2 ARG A 13 -3.718 -14.937 -5.637 1.00 0.00 N ATOM 0 H ARG A 13 -5.290 -8.653 -6.372 1.00 0.00 H new ATOM 0 HA ARG A 13 -8.053 -8.269 -7.267 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -7.940 -10.820 -7.361 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -6.755 -9.992 -8.351 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.985 -10.376 -6.741 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -6.119 -10.842 -5.489 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -6.788 -12.850 -6.843 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -5.652 -12.385 -8.094 1.00 0.00 H new ATOM 0 HE ARG A 13 -4.047 -12.483 -5.779 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -6.324 -14.562 -7.428 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -5.521 -16.053 -6.922 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -3.019 -14.390 -5.135 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -3.666 -15.956 -5.635 1.00 0.00 H new ATOM 238 N ARG A 14 -7.530 -8.768 -4.199 1.00 0.00 N ATOM 239 CA ARG A 14 -8.181 -9.023 -2.878 1.00 0.00 C ATOM 240 C ARG A 14 -7.788 -7.920 -1.891 1.00 0.00 C ATOM 241 O ARG A 14 -7.094 -8.162 -0.924 1.00 0.00 O ATOM 242 CB ARG A 14 -7.724 -10.381 -2.337 1.00 0.00 C ATOM 243 CG ARG A 14 -8.564 -10.752 -1.105 1.00 0.00 C ATOM 244 CD ARG A 14 -8.188 -12.162 -0.599 1.00 0.00 C ATOM 245 NE ARG A 14 -9.428 -12.894 -0.187 1.00 0.00 N ATOM 246 CZ ARG A 14 -10.331 -12.327 0.570 1.00 0.00 C ATOM 247 NH1 ARG A 14 -10.106 -11.163 1.114 1.00 0.00 N ATOM 248 NH2 ARG A 14 -11.448 -12.953 0.825 1.00 0.00 N ATOM 0 H ARG A 14 -6.630 -8.289 -4.154 1.00 0.00 H new ATOM 0 HA ARG A 14 -9.264 -9.028 -3.003 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -7.831 -11.145 -3.107 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -6.668 -10.342 -2.071 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -8.403 -10.020 -0.314 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -9.624 -10.720 -1.357 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -7.670 -12.715 -1.383 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -7.501 -12.086 0.244 1.00 0.00 H new ATOM 0 HE ARG A 14 -9.571 -13.853 -0.503 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -9.219 -10.687 0.950 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -10.817 -10.729 1.703 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -11.613 -13.881 0.434 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -12.155 -12.515 1.415 1.00 0.00 H new ATOM 262 N PRO A 15 -8.235 -6.717 -2.134 1.00 0.00 N ATOM 263 CA PRO A 15 -7.941 -5.553 -1.255 1.00 0.00 C ATOM 264 C PRO A 15 -8.916 -5.471 -0.076 1.00 0.00 C ATOM 265 O PRO A 15 -9.665 -6.391 0.186 1.00 0.00 O ATOM 266 CB PRO A 15 -8.128 -4.366 -2.197 1.00 0.00 C ATOM 267 CG PRO A 15 -9.222 -4.801 -3.122 1.00 0.00 C ATOM 268 CD PRO A 15 -9.074 -6.325 -3.280 1.00 0.00 C ATOM 0 HA PRO A 15 -6.951 -5.603 -0.801 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -8.403 -3.464 -1.651 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -7.211 -4.142 -2.742 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -10.200 -4.546 -2.715 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -9.138 -4.300 -4.086 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -10.042 -6.826 -3.257 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -8.603 -6.585 -4.228 1.00 0.00 H new ATOM 276 N ARG A 16 -8.918 -4.374 0.630 1.00 0.00 N ATOM 277 CA ARG A 16 -9.850 -4.227 1.787 1.00 0.00 C ATOM 278 C ARG A 16 -10.132 -2.741 2.027 1.00 0.00 C ATOM 279 O ARG A 16 -9.933 -1.913 1.159 1.00 0.00 O ATOM 280 CB ARG A 16 -9.219 -4.846 3.040 1.00 0.00 C ATOM 281 CG ARG A 16 -9.144 -6.371 2.883 1.00 0.00 C ATOM 282 CD ARG A 16 -8.902 -7.021 4.246 1.00 0.00 C ATOM 283 NE ARG A 16 -10.133 -6.903 5.079 1.00 0.00 N ATOM 284 CZ ARG A 16 -10.274 -7.644 6.143 1.00 0.00 C ATOM 285 NH1 ARG A 16 -9.335 -8.487 6.481 1.00 0.00 N ATOM 286 NH2 ARG A 16 -11.354 -7.545 6.870 1.00 0.00 N ATOM 0 H ARG A 16 -8.314 -3.571 0.456 1.00 0.00 H new ATOM 0 HA ARG A 16 -10.786 -4.741 1.568 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -8.221 -4.437 3.196 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -9.809 -4.590 3.920 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -10.071 -6.747 2.450 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -8.341 -6.636 2.196 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -8.636 -8.070 4.118 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -8.063 -6.538 4.747 1.00 0.00 H new ATOM 0 HE ARG A 16 -10.865 -6.243 4.817 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -8.492 -8.566 5.913 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -9.445 -9.066 7.313 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -12.088 -6.888 6.606 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -11.464 -8.125 7.702 1.00 0.00 H new ATOM 300 N SER A 17 -10.600 -2.396 3.195 1.00 0.00 N ATOM 301 CA SER A 17 -10.903 -0.965 3.485 1.00 0.00 C ATOM 302 C SER A 17 -9.620 -0.132 3.407 1.00 0.00 C ATOM 303 O SER A 17 -8.522 -0.654 3.373 1.00 0.00 O ATOM 304 CB SER A 17 -11.499 -0.847 4.888 1.00 0.00 C ATOM 305 OG SER A 17 -12.510 -1.832 5.054 1.00 0.00 O ATOM 0 H SER A 17 -10.786 -3.043 3.961 1.00 0.00 H new ATOM 0 HA SER A 17 -11.616 -0.594 2.749 1.00 0.00 H new ATOM 0 HB2 SER A 17 -10.720 -0.979 5.639 1.00 0.00 H new ATOM 0 HB3 SER A 17 -11.918 0.149 5.035 1.00 0.00 H new ATOM 0 HG SER A 17 -12.893 -1.760 5.953 1.00 0.00 H new ATOM 311 N LEU A 18 -9.753 1.164 3.373 1.00 0.00 N ATOM 312 CA LEU A 18 -8.552 2.036 3.298 1.00 0.00 C ATOM 313 C LEU A 18 -7.869 2.065 4.664 1.00 0.00 C ATOM 314 O LEU A 18 -6.704 1.747 4.792 1.00 0.00 O ATOM 315 CB LEU A 18 -8.979 3.449 2.901 1.00 0.00 C ATOM 316 CG LEU A 18 -9.512 3.440 1.461 1.00 0.00 C ATOM 317 CD1 LEU A 18 -10.873 2.721 1.386 1.00 0.00 C ATOM 318 CD2 LEU A 18 -9.658 4.885 0.973 1.00 0.00 C ATOM 0 H LEU A 18 -10.646 1.657 3.394 1.00 0.00 H new ATOM 0 HA LEU A 18 -7.856 1.649 2.554 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -9.749 3.812 3.582 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -8.133 4.132 2.982 1.00 0.00 H new ATOM 0 HG LEU A 18 -8.809 2.902 0.825 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -11.231 2.727 0.357 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -10.760 1.691 1.725 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -11.592 3.236 2.023 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -10.036 4.887 -0.049 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -10.355 5.419 1.619 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -8.687 5.379 1.002 1.00 0.00 H new ATOM 330 N GLU A 19 -8.586 2.434 5.691 1.00 0.00 N ATOM 331 CA GLU A 19 -7.970 2.468 7.046 1.00 0.00 C ATOM 332 C GLU A 19 -7.336 1.110 7.328 1.00 0.00 C ATOM 333 O GLU A 19 -6.401 0.993 8.096 1.00 0.00 O ATOM 334 CB GLU A 19 -9.043 2.764 8.095 1.00 0.00 C ATOM 335 CG GLU A 19 -9.507 4.215 7.956 1.00 0.00 C ATOM 336 CD GLU A 19 -10.695 4.462 8.887 1.00 0.00 C ATOM 337 OE1 GLU A 19 -11.286 3.491 9.331 1.00 0.00 O ATOM 338 OE2 GLU A 19 -10.994 5.617 9.142 1.00 0.00 O ATOM 0 H GLU A 19 -9.567 2.712 5.650 1.00 0.00 H new ATOM 0 HA GLU A 19 -7.211 3.249 7.089 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -9.888 2.087 7.967 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -8.646 2.592 9.095 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -8.691 4.894 8.202 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -9.791 4.420 6.924 1.00 0.00 H new ATOM 345 N THR A 20 -7.822 0.081 6.695 1.00 0.00 N ATOM 346 CA THR A 20 -7.227 -1.260 6.912 1.00 0.00 C ATOM 347 C THR A 20 -5.809 -1.227 6.338 1.00 0.00 C ATOM 348 O THR A 20 -4.878 -1.745 6.922 1.00 0.00 O ATOM 349 CB THR A 20 -8.102 -2.319 6.213 1.00 0.00 C ATOM 350 OG1 THR A 20 -9.112 -2.755 7.113 1.00 0.00 O ATOM 351 CG2 THR A 20 -7.267 -3.529 5.773 1.00 0.00 C ATOM 0 H THR A 20 -8.603 0.112 6.039 1.00 0.00 H new ATOM 0 HA THR A 20 -7.181 -1.519 7.970 1.00 0.00 H new ATOM 0 HB THR A 20 -8.547 -1.867 5.327 1.00 0.00 H new ATOM 0 HG1 THR A 20 -9.673 -3.428 6.674 1.00 0.00 H new ATOM 0 HG21 THR A 20 -7.913 -4.258 5.283 1.00 0.00 H new ATOM 0 HG22 THR A 20 -6.494 -3.204 5.077 1.00 0.00 H new ATOM 0 HG23 THR A 20 -6.801 -3.986 6.646 1.00 0.00 H new ATOM 359 N VAL A 21 -5.635 -0.598 5.207 1.00 0.00 N ATOM 360 CA VAL A 21 -4.272 -0.510 4.618 1.00 0.00 C ATOM 361 C VAL A 21 -3.391 0.334 5.545 1.00 0.00 C ATOM 362 O VAL A 21 -2.220 0.064 5.714 1.00 0.00 O ATOM 363 CB VAL A 21 -4.345 0.141 3.229 1.00 0.00 C ATOM 364 CG1 VAL A 21 -2.939 0.542 2.766 1.00 0.00 C ATOM 365 CG2 VAL A 21 -4.937 -0.860 2.231 1.00 0.00 C ATOM 0 H VAL A 21 -6.374 -0.144 4.670 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.848 -1.509 4.513 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.974 1.029 3.282 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.998 1.003 1.780 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.512 1.252 3.474 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.306 -0.344 2.715 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.990 -0.401 1.244 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.304 -1.746 2.186 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -5.938 -1.146 2.553 1.00 0.00 H new ATOM 375 N ARG A 22 -3.942 1.357 6.150 1.00 0.00 N ATOM 376 CA ARG A 22 -3.118 2.199 7.059 1.00 0.00 C ATOM 377 C ARG A 22 -2.444 1.298 8.094 1.00 0.00 C ATOM 378 O ARG A 22 -1.316 1.523 8.487 1.00 0.00 O ATOM 379 CB ARG A 22 -4.005 3.225 7.767 1.00 0.00 C ATOM 380 CG ARG A 22 -4.545 4.226 6.743 1.00 0.00 C ATOM 381 CD ARG A 22 -5.367 5.304 7.456 1.00 0.00 C ATOM 382 NE ARG A 22 -4.448 6.307 8.064 1.00 0.00 N ATOM 383 CZ ARG A 22 -4.911 7.462 8.458 1.00 0.00 C ATOM 384 NH1 ARG A 22 -6.180 7.737 8.324 1.00 0.00 N ATOM 385 NH2 ARG A 22 -4.105 8.342 8.985 1.00 0.00 N ATOM 0 H ARG A 22 -4.917 1.640 6.053 1.00 0.00 H new ATOM 0 HA ARG A 22 -2.361 2.729 6.481 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -4.831 2.722 8.270 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -3.434 3.747 8.535 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -3.719 4.685 6.199 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -5.163 3.711 6.008 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -6.039 5.791 6.749 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -5.990 4.851 8.227 1.00 0.00 H new ATOM 0 HE ARG A 22 -3.457 6.091 8.172 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -6.810 7.049 7.911 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -6.542 8.640 8.632 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -3.113 8.127 9.089 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -4.467 9.245 9.293 1.00 0.00 H new ATOM 399 N ARG A 23 -3.118 0.266 8.526 1.00 0.00 N ATOM 400 CA ARG A 23 -2.505 -0.657 9.516 1.00 0.00 C ATOM 401 C ARG A 23 -1.337 -1.368 8.846 1.00 0.00 C ATOM 402 O ARG A 23 -0.279 -1.535 9.420 1.00 0.00 O ATOM 403 CB ARG A 23 -3.536 -1.690 9.967 1.00 0.00 C ATOM 404 CG ARG A 23 -4.550 -1.030 10.901 1.00 0.00 C ATOM 405 CD ARG A 23 -5.497 -2.094 11.460 1.00 0.00 C ATOM 406 NE ARG A 23 -6.463 -2.506 10.402 1.00 0.00 N ATOM 407 CZ ARG A 23 -7.166 -3.596 10.551 1.00 0.00 C ATOM 408 NH1 ARG A 23 -7.028 -4.319 11.628 1.00 0.00 N ATOM 409 NH2 ARG A 23 -8.008 -3.960 9.624 1.00 0.00 N ATOM 0 H ARG A 23 -4.065 0.025 8.235 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.161 -0.097 10.386 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.046 -2.112 9.101 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.039 -2.515 10.478 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -4.033 -0.523 11.716 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.117 -0.271 10.362 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.928 -2.958 11.804 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -6.033 -1.701 12.324 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.575 -1.937 9.563 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.371 -4.033 12.354 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.577 -5.171 11.744 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.117 -3.393 8.783 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.557 -4.812 9.740 1.00 0.00 H new ATOM 423 N TRP A 24 -1.528 -1.787 7.627 1.00 0.00 N ATOM 424 CA TRP A 24 -0.436 -2.487 6.905 1.00 0.00 C ATOM 425 C TRP A 24 0.814 -1.608 6.914 1.00 0.00 C ATOM 426 O TRP A 24 1.895 -2.048 7.253 1.00 0.00 O ATOM 427 CB TRP A 24 -0.858 -2.753 5.459 1.00 0.00 C ATOM 428 CG TRP A 24 -2.128 -3.552 5.415 1.00 0.00 C ATOM 429 CD1 TRP A 24 -2.778 -4.079 6.483 1.00 0.00 C ATOM 430 CD2 TRP A 24 -2.908 -3.920 4.243 1.00 0.00 C ATOM 431 NE1 TRP A 24 -3.905 -4.746 6.036 1.00 0.00 N ATOM 432 CE2 TRP A 24 -4.027 -4.676 4.663 1.00 0.00 C ATOM 433 CE3 TRP A 24 -2.750 -3.673 2.870 1.00 0.00 C ATOM 434 CZ2 TRP A 24 -4.959 -5.170 3.748 1.00 0.00 C ATOM 435 CZ3 TRP A 24 -3.685 -4.167 1.946 1.00 0.00 C ATOM 436 CH2 TRP A 24 -4.788 -4.915 2.385 1.00 0.00 C ATOM 0 H TRP A 24 -2.395 -1.674 7.101 1.00 0.00 H new ATOM 0 HA TRP A 24 -0.226 -3.436 7.398 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -0.999 -1.807 4.936 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -0.066 -3.290 4.937 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -2.467 -3.992 7.514 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -4.564 -5.230 6.646 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -1.904 -3.099 2.522 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -5.806 -5.745 4.092 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -3.554 -3.970 0.892 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -5.504 -5.293 1.670 1.00 0.00 H new ATOM 447 N VAL A 25 0.672 -0.366 6.541 1.00 0.00 N ATOM 448 CA VAL A 25 1.849 0.547 6.526 1.00 0.00 C ATOM 449 C VAL A 25 2.450 0.627 7.932 1.00 0.00 C ATOM 450 O VAL A 25 3.653 0.625 8.102 1.00 0.00 O ATOM 451 CB VAL A 25 1.407 1.944 6.086 1.00 0.00 C ATOM 452 CG1 VAL A 25 2.618 2.878 6.057 1.00 0.00 C ATOM 453 CG2 VAL A 25 0.791 1.868 4.687 1.00 0.00 C ATOM 0 H VAL A 25 -0.208 0.056 6.246 1.00 0.00 H new ATOM 0 HA VAL A 25 2.595 0.164 5.830 1.00 0.00 H new ATOM 0 HB VAL A 25 0.668 2.328 6.789 1.00 0.00 H new ATOM 0 HG11 VAL A 25 2.303 3.873 5.743 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.058 2.934 7.053 1.00 0.00 H new ATOM 0 HG13 VAL A 25 3.357 2.494 5.354 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.476 2.863 4.374 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.530 1.483 3.984 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.073 1.203 4.705 1.00 0.00 H new ATOM 463 N ARG A 26 1.625 0.691 8.942 1.00 0.00 N ATOM 464 CA ARG A 26 2.160 0.762 10.331 1.00 0.00 C ATOM 465 C ARG A 26 3.016 -0.478 10.597 1.00 0.00 C ATOM 466 O ARG A 26 4.073 -0.400 11.191 1.00 0.00 O ATOM 467 CB ARG A 26 0.997 0.811 11.330 1.00 0.00 C ATOM 468 CG ARG A 26 0.408 2.223 11.368 1.00 0.00 C ATOM 469 CD ARG A 26 -0.827 2.240 12.272 1.00 0.00 C ATOM 470 NE ARG A 26 -0.490 1.628 13.588 1.00 0.00 N ATOM 471 CZ ARG A 26 -1.287 1.793 14.608 1.00 0.00 C ATOM 472 NH1 ARG A 26 -2.381 2.493 14.474 1.00 0.00 N ATOM 473 NH2 ARG A 26 -0.990 1.259 15.761 1.00 0.00 N ATOM 0 H ARG A 26 0.608 0.697 8.866 1.00 0.00 H new ATOM 0 HA ARG A 26 2.766 1.660 10.447 1.00 0.00 H new ATOM 0 HB2 ARG A 26 0.228 0.094 11.043 1.00 0.00 H new ATOM 0 HB3 ARG A 26 1.345 0.525 12.323 1.00 0.00 H new ATOM 0 HG2 ARG A 26 1.152 2.928 11.738 1.00 0.00 H new ATOM 0 HG3 ARG A 26 0.139 2.543 10.361 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -1.173 3.264 12.413 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -1.642 1.690 11.802 1.00 0.00 H new ATOM 0 HE ARG A 26 0.364 1.080 13.692 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -2.612 2.910 13.572 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -3.004 2.622 15.271 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -0.135 0.713 15.865 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -1.613 1.388 16.558 1.00 0.00 H new ATOM 487 N GLU A 27 2.568 -1.620 10.154 1.00 0.00 N ATOM 488 CA GLU A 27 3.353 -2.866 10.372 1.00 0.00 C ATOM 489 C GLU A 27 4.484 -2.938 9.344 1.00 0.00 C ATOM 490 O GLU A 27 5.212 -3.908 9.274 1.00 0.00 O ATOM 491 CB GLU A 27 2.438 -4.082 10.211 1.00 0.00 C ATOM 492 CG GLU A 27 1.486 -4.165 11.404 1.00 0.00 C ATOM 493 CD GLU A 27 0.588 -5.395 11.256 1.00 0.00 C ATOM 494 OE1 GLU A 27 0.517 -5.924 10.159 1.00 0.00 O ATOM 495 OE2 GLU A 27 -0.012 -5.787 12.244 1.00 0.00 O ATOM 0 H GLU A 27 1.690 -1.744 9.649 1.00 0.00 H new ATOM 0 HA GLU A 27 3.773 -2.861 11.378 1.00 0.00 H new ATOM 0 HB2 GLU A 27 1.870 -4.003 9.284 1.00 0.00 H new ATOM 0 HB3 GLU A 27 3.034 -4.992 10.143 1.00 0.00 H new ATOM 0 HG2 GLU A 27 2.054 -4.226 12.332 1.00 0.00 H new ATOM 0 HG3 GLU A 27 0.878 -3.262 11.461 1.00 0.00 H new ATOM 502 N SER A 28 4.634 -1.915 8.545 1.00 0.00 N ATOM 503 CA SER A 28 5.714 -1.915 7.520 1.00 0.00 C ATOM 504 C SER A 28 5.536 -3.105 6.575 1.00 0.00 C ATOM 505 O SER A 28 6.487 -3.764 6.203 1.00 0.00 O ATOM 506 CB SER A 28 7.073 -2.009 8.215 1.00 0.00 C ATOM 507 OG SER A 28 8.089 -1.574 7.321 1.00 0.00 O ATOM 0 H SER A 28 4.052 -1.077 8.560 1.00 0.00 H new ATOM 0 HA SER A 28 5.662 -0.992 6.942 1.00 0.00 H new ATOM 0 HB2 SER A 28 7.077 -1.394 9.115 1.00 0.00 H new ATOM 0 HB3 SER A 28 7.264 -3.035 8.529 1.00 0.00 H new ATOM 0 HG SER A 28 8.049 -2.104 6.498 1.00 0.00 H new ATOM 513 N ARG A 29 4.324 -3.382 6.175 1.00 0.00 N ATOM 514 CA ARG A 29 4.085 -4.524 5.245 1.00 0.00 C ATOM 515 C ARG A 29 4.234 -4.030 3.807 1.00 0.00 C ATOM 516 O ARG A 29 4.564 -4.782 2.915 1.00 0.00 O ATOM 517 CB ARG A 29 2.668 -5.064 5.455 1.00 0.00 C ATOM 518 CG ARG A 29 2.625 -5.917 6.724 1.00 0.00 C ATOM 519 CD ARG A 29 1.229 -6.521 6.884 1.00 0.00 C ATOM 520 NE ARG A 29 1.280 -7.633 7.873 1.00 0.00 N ATOM 521 CZ ARG A 29 0.177 -8.102 8.387 1.00 0.00 C ATOM 522 NH1 ARG A 29 -0.974 -7.598 8.031 1.00 0.00 N ATOM 523 NH2 ARG A 29 0.224 -9.074 9.256 1.00 0.00 N ATOM 0 H ARG A 29 3.488 -2.867 6.452 1.00 0.00 H new ATOM 0 HA ARG A 29 4.806 -5.318 5.440 1.00 0.00 H new ATOM 0 HB2 ARG A 29 1.962 -4.238 5.536 1.00 0.00 H new ATOM 0 HB3 ARG A 29 2.364 -5.660 4.594 1.00 0.00 H new ATOM 0 HG2 ARG A 29 3.372 -6.709 6.668 1.00 0.00 H new ATOM 0 HG3 ARG A 29 2.871 -5.308 7.593 1.00 0.00 H new ATOM 0 HD2 ARG A 29 0.526 -5.757 7.216 1.00 0.00 H new ATOM 0 HD3 ARG A 29 0.869 -6.890 5.924 1.00 0.00 H new ATOM 0 HE ARG A 29 2.179 -8.028 8.149 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -1.010 -6.838 7.351 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -1.837 -7.964 8.432 1.00 0.00 H new ATOM 0 HH21 ARG A 29 1.123 -9.467 9.533 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -0.639 -9.441 9.658 1.00 0.00 H new ATOM 537 N ILE A 30 4.000 -2.764 3.583 1.00 0.00 N ATOM 538 CA ILE A 30 4.136 -2.198 2.203 1.00 0.00 C ATOM 539 C ILE A 30 5.489 -1.502 2.086 1.00 0.00 C ATOM 540 O ILE A 30 6.112 -1.174 3.077 1.00 0.00 O ATOM 541 CB ILE A 30 3.015 -1.187 1.952 1.00 0.00 C ATOM 542 CG1 ILE A 30 1.665 -1.880 2.174 1.00 0.00 C ATOM 543 CG2 ILE A 30 3.114 -0.672 0.510 1.00 0.00 C ATOM 544 CD1 ILE A 30 0.521 -0.872 2.041 1.00 0.00 C ATOM 0 H ILE A 30 3.719 -2.093 4.298 1.00 0.00 H new ATOM 0 HA ILE A 30 4.067 -2.998 1.466 1.00 0.00 H new ATOM 0 HB ILE A 30 3.105 -0.344 2.637 1.00 0.00 H new ATOM 0 HG12 ILE A 30 1.537 -2.683 1.448 1.00 0.00 H new ATOM 0 HG13 ILE A 30 1.642 -2.338 3.163 1.00 0.00 H new ATOM 0 HG21 ILE A 30 2.317 0.049 0.326 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.081 -0.191 0.361 1.00 0.00 H new ATOM 0 HG23 ILE A 30 3.014 -1.508 -0.183 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -0.431 -1.379 2.201 1.00 0.00 H new ATOM 0 HD12 ILE A 30 0.642 -0.084 2.784 1.00 0.00 H new ATOM 0 HD13 ILE A 30 0.536 -0.435 1.043 1.00 0.00 H new ATOM 556 N PHE A 31 5.959 -1.270 0.891 1.00 0.00 N ATOM 557 CA PHE A 31 7.280 -0.595 0.748 1.00 0.00 C ATOM 558 C PHE A 31 7.500 -0.184 -0.728 1.00 0.00 C ATOM 559 O PHE A 31 7.186 -0.947 -1.620 1.00 0.00 O ATOM 560 CB PHE A 31 8.378 -1.581 1.184 1.00 0.00 C ATOM 561 CG PHE A 31 9.618 -0.831 1.616 1.00 0.00 C ATOM 562 CD1 PHE A 31 9.766 -0.440 2.951 1.00 0.00 C ATOM 563 CD2 PHE A 31 10.616 -0.529 0.681 1.00 0.00 C ATOM 564 CE1 PHE A 31 10.913 0.255 3.353 1.00 0.00 C ATOM 565 CE2 PHE A 31 11.763 0.165 1.084 1.00 0.00 C ATOM 566 CZ PHE A 31 11.912 0.558 2.420 1.00 0.00 C ATOM 0 H PHE A 31 5.493 -1.515 0.018 1.00 0.00 H new ATOM 0 HA PHE A 31 7.313 0.300 1.369 1.00 0.00 H new ATOM 0 HB2 PHE A 31 8.015 -2.200 2.005 1.00 0.00 H new ATOM 0 HB3 PHE A 31 8.620 -2.253 0.361 1.00 0.00 H new ATOM 0 HD1 PHE A 31 8.996 -0.674 3.671 1.00 0.00 H new ATOM 0 HD2 PHE A 31 10.501 -0.831 -0.349 1.00 0.00 H new ATOM 0 HE1 PHE A 31 11.027 0.558 4.383 1.00 0.00 H new ATOM 0 HE2 PHE A 31 12.534 0.398 0.364 1.00 0.00 H new ATOM 0 HZ PHE A 31 12.797 1.094 2.730 1.00 0.00 H new ATOM 576 N PRO A 32 8.043 0.994 -1.007 1.00 0.00 N ATOM 577 CA PRO A 32 8.468 2.013 0.013 1.00 0.00 C ATOM 578 C PRO A 32 7.260 2.792 0.579 1.00 0.00 C ATOM 579 O PRO A 32 6.327 3.082 -0.146 1.00 0.00 O ATOM 580 CB PRO A 32 9.376 2.952 -0.793 1.00 0.00 C ATOM 581 CG PRO A 32 8.830 2.903 -2.180 1.00 0.00 C ATOM 582 CD PRO A 32 8.310 1.476 -2.378 1.00 0.00 C ATOM 0 HA PRO A 32 8.956 1.561 0.877 1.00 0.00 H new ATOM 0 HB2 PRO A 32 9.353 3.966 -0.393 1.00 0.00 H new ATOM 0 HB3 PRO A 32 10.414 2.621 -0.764 1.00 0.00 H new ATOM 0 HG2 PRO A 32 8.030 3.632 -2.310 1.00 0.00 H new ATOM 0 HG3 PRO A 32 9.601 3.142 -2.912 1.00 0.00 H new ATOM 0 HD2 PRO A 32 7.407 1.462 -2.988 1.00 0.00 H new ATOM 0 HD3 PRO A 32 9.046 0.851 -2.884 1.00 0.00 H new ATOM 590 N PRO A 33 7.262 3.145 1.849 1.00 0.00 N ATOM 591 CA PRO A 33 6.134 3.909 2.460 1.00 0.00 C ATOM 592 C PRO A 33 5.626 5.026 1.529 1.00 0.00 C ATOM 593 O PRO A 33 6.343 5.484 0.662 1.00 0.00 O ATOM 594 CB PRO A 33 6.758 4.504 3.728 1.00 0.00 C ATOM 595 CG PRO A 33 7.816 3.526 4.134 1.00 0.00 C ATOM 596 CD PRO A 33 8.320 2.862 2.841 1.00 0.00 C ATOM 0 HA PRO A 33 5.265 3.281 2.655 1.00 0.00 H new ATOM 0 HB2 PRO A 33 7.184 5.488 3.534 1.00 0.00 H new ATOM 0 HB3 PRO A 33 6.013 4.628 4.514 1.00 0.00 H new ATOM 0 HG2 PRO A 33 8.631 4.030 4.654 1.00 0.00 H new ATOM 0 HG3 PRO A 33 7.413 2.781 4.820 1.00 0.00 H new ATOM 0 HD2 PRO A 33 9.279 3.276 2.529 1.00 0.00 H new ATOM 0 HD3 PRO A 33 8.464 1.790 2.974 1.00 0.00 H new ATOM 604 N PRO A 34 4.404 5.471 1.707 1.00 0.00 N ATOM 605 CA PRO A 34 3.816 6.558 0.866 1.00 0.00 C ATOM 606 C PRO A 34 4.382 7.934 1.238 1.00 0.00 C ATOM 607 O PRO A 34 5.022 8.097 2.257 1.00 0.00 O ATOM 608 CB PRO A 34 2.317 6.486 1.185 1.00 0.00 C ATOM 609 CG PRO A 34 2.254 5.952 2.581 1.00 0.00 C ATOM 610 CD PRO A 34 3.443 4.994 2.722 1.00 0.00 C ATOM 0 HA PRO A 34 4.040 6.429 -0.193 1.00 0.00 H new ATOM 0 HB2 PRO A 34 1.849 7.468 1.115 1.00 0.00 H new ATOM 0 HB3 PRO A 34 1.794 5.833 0.487 1.00 0.00 H new ATOM 0 HG2 PRO A 34 2.315 6.760 3.311 1.00 0.00 H new ATOM 0 HG3 PRO A 34 1.312 5.433 2.758 1.00 0.00 H new ATOM 0 HD2 PRO A 34 3.869 5.031 3.725 1.00 0.00 H new ATOM 0 HD3 PRO A 34 3.148 3.961 2.539 1.00 0.00 H new ATOM 618 N VAL A 35 4.143 8.925 0.423 1.00 0.00 N ATOM 619 CA VAL A 35 4.658 10.288 0.736 1.00 0.00 C ATOM 620 C VAL A 35 3.682 10.985 1.683 1.00 0.00 C ATOM 621 O VAL A 35 2.561 11.279 1.323 1.00 0.00 O ATOM 622 CB VAL A 35 4.775 11.102 -0.556 1.00 0.00 C ATOM 623 CG1 VAL A 35 5.122 12.557 -0.220 1.00 0.00 C ATOM 624 CG2 VAL A 35 5.879 10.506 -1.433 1.00 0.00 C ATOM 0 H VAL A 35 3.614 8.850 -0.446 1.00 0.00 H new ATOM 0 HA VAL A 35 5.639 10.209 1.205 1.00 0.00 H new ATOM 0 HB VAL A 35 3.825 11.071 -1.090 1.00 0.00 H new ATOM 0 HG11 VAL A 35 5.205 13.133 -1.141 1.00 0.00 H new ATOM 0 HG12 VAL A 35 4.338 12.983 0.406 1.00 0.00 H new ATOM 0 HG13 VAL A 35 6.071 12.590 0.315 1.00 0.00 H new ATOM 0 HG21 VAL A 35 5.964 11.084 -2.353 1.00 0.00 H new ATOM 0 HG22 VAL A 35 6.827 10.537 -0.896 1.00 0.00 H new ATOM 0 HG23 VAL A 35 5.633 9.472 -1.675 1.00 0.00 H new ATOM 634 N LYS A 36 4.098 11.256 2.888 1.00 0.00 N ATOM 635 CA LYS A 36 3.198 11.936 3.847 1.00 0.00 C ATOM 636 C LYS A 36 3.091 13.416 3.455 1.00 0.00 C ATOM 637 O LYS A 36 3.656 14.283 4.091 1.00 0.00 O ATOM 638 CB LYS A 36 3.779 11.791 5.267 1.00 0.00 C ATOM 639 CG LYS A 36 4.498 10.425 5.423 1.00 0.00 C ATOM 640 CD LYS A 36 6.015 10.576 5.160 1.00 0.00 C ATOM 641 CE LYS A 36 6.744 10.936 6.461 1.00 0.00 C ATOM 642 NZ LYS A 36 5.906 11.876 7.258 1.00 0.00 N ATOM 0 H LYS A 36 5.026 11.033 3.247 1.00 0.00 H new ATOM 0 HA LYS A 36 2.204 11.490 3.827 1.00 0.00 H new ATOM 0 HB2 LYS A 36 4.480 12.602 5.464 1.00 0.00 H new ATOM 0 HB3 LYS A 36 2.980 11.874 6.004 1.00 0.00 H new ATOM 0 HG2 LYS A 36 4.335 10.034 6.427 1.00 0.00 H new ATOM 0 HG3 LYS A 36 4.073 9.702 4.727 1.00 0.00 H new ATOM 0 HD2 LYS A 36 6.416 9.647 4.755 1.00 0.00 H new ATOM 0 HD3 LYS A 36 6.187 11.350 4.412 1.00 0.00 H new ATOM 0 HE2 LYS A 36 6.946 10.034 7.038 1.00 0.00 H new ATOM 0 HE3 LYS A 36 7.708 11.393 6.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 6.377 12.080 8.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 5.777 12.761 6.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 4.978 11.444 7.441 1.00 0.00 H new ATOM 656 N ASP A 37 2.378 13.704 2.399 1.00 0.00 N ATOM 657 CA ASP A 37 2.247 15.120 1.953 1.00 0.00 C ATOM 658 C ASP A 37 1.481 15.928 3.010 1.00 0.00 C ATOM 659 O ASP A 37 0.386 16.401 2.778 1.00 0.00 O ATOM 660 CB ASP A 37 1.509 15.169 0.602 1.00 0.00 C ATOM 661 CG ASP A 37 1.815 13.906 -0.202 1.00 0.00 C ATOM 662 OD1 ASP A 37 1.281 12.865 0.144 1.00 0.00 O ATOM 663 OD2 ASP A 37 2.572 14.001 -1.153 1.00 0.00 O ATOM 0 H ASP A 37 1.882 13.021 1.827 1.00 0.00 H new ATOM 0 HA ASP A 37 3.238 15.556 1.830 1.00 0.00 H new ATOM 0 HB2 ASP A 37 0.435 15.255 0.767 1.00 0.00 H new ATOM 0 HB3 ASP A 37 1.817 16.052 0.041 1.00 0.00 H new ATOM 668 N GLY A 38 2.056 16.097 4.168 1.00 0.00 N ATOM 669 CA GLY A 38 1.372 16.880 5.234 1.00 0.00 C ATOM 670 C GLY A 38 0.158 16.107 5.755 1.00 0.00 C ATOM 671 O GLY A 38 0.009 15.903 6.943 1.00 0.00 O ATOM 0 H GLY A 38 2.971 15.726 4.422 1.00 0.00 H new ATOM 0 HA2 GLY A 38 2.065 17.079 6.052 1.00 0.00 H new ATOM 0 HA3 GLY A 38 1.057 17.847 4.841 1.00 0.00 H new ATOM 675 N ARG A 39 -0.716 15.682 4.879 1.00 0.00 N ATOM 676 CA ARG A 39 -1.932 14.931 5.333 1.00 0.00 C ATOM 677 C ARG A 39 -2.309 13.854 4.309 1.00 0.00 C ATOM 678 O ARG A 39 -2.945 12.874 4.640 1.00 0.00 O ATOM 679 CB ARG A 39 -3.104 15.906 5.484 1.00 0.00 C ATOM 680 CG ARG A 39 -2.655 17.135 6.281 1.00 0.00 C ATOM 681 CD ARG A 39 -3.876 17.968 6.681 1.00 0.00 C ATOM 682 NE ARG A 39 -4.815 18.104 5.517 1.00 0.00 N ATOM 683 CZ ARG A 39 -4.425 18.605 4.375 1.00 0.00 C ATOM 684 NH1 ARG A 39 -3.251 19.163 4.261 1.00 0.00 N ATOM 685 NH2 ARG A 39 -5.236 18.592 3.353 1.00 0.00 N ATOM 0 H ARG A 39 -0.643 15.821 3.871 1.00 0.00 H new ATOM 0 HA ARG A 39 -1.713 14.455 6.289 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -3.465 16.210 4.502 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -3.935 15.415 5.991 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -2.109 16.823 7.171 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -1.972 17.738 5.683 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -4.389 17.495 7.518 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -3.558 18.955 7.018 1.00 0.00 H new ATOM 0 HE ARG A 39 -5.782 17.797 5.621 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -2.629 19.211 5.068 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -2.956 19.551 3.365 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -6.170 18.192 3.448 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -4.936 18.982 2.459 1.00 0.00 H new ATOM 699 N GLU A 40 -1.938 14.026 3.066 1.00 0.00 N ATOM 700 CA GLU A 40 -2.298 13.006 2.032 1.00 0.00 C ATOM 701 C GLU A 40 -1.227 11.916 1.969 1.00 0.00 C ATOM 702 O GLU A 40 -0.236 11.949 2.672 1.00 0.00 O ATOM 703 CB GLU A 40 -2.425 13.690 0.655 1.00 0.00 C ATOM 704 CG GLU A 40 -3.873 14.126 0.424 1.00 0.00 C ATOM 705 CD GLU A 40 -4.326 15.030 1.572 1.00 0.00 C ATOM 706 OE1 GLU A 40 -3.614 15.973 1.875 1.00 0.00 O ATOM 707 OE2 GLU A 40 -5.379 14.763 2.129 1.00 0.00 O ATOM 0 H GLU A 40 -1.404 14.824 2.722 1.00 0.00 H new ATOM 0 HA GLU A 40 -3.250 12.549 2.301 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -1.763 14.555 0.606 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -2.112 13.004 -0.132 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -3.957 14.656 -0.525 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -4.521 13.252 0.359 1.00 0.00 H new ATOM 714 N TYR A 41 -1.437 10.944 1.120 1.00 0.00 N ATOM 715 CA TYR A 41 -0.460 9.826 0.984 1.00 0.00 C ATOM 716 C TYR A 41 -0.383 9.395 -0.481 1.00 0.00 C ATOM 717 O TYR A 41 -1.288 8.774 -1.003 1.00 0.00 O ATOM 718 CB TYR A 41 -0.933 8.645 1.835 1.00 0.00 C ATOM 719 CG TYR A 41 -0.680 8.944 3.295 1.00 0.00 C ATOM 720 CD1 TYR A 41 0.633 9.072 3.764 1.00 0.00 C ATOM 721 CD2 TYR A 41 -1.756 9.099 4.180 1.00 0.00 C ATOM 722 CE1 TYR A 41 0.871 9.354 5.113 1.00 0.00 C ATOM 723 CE2 TYR A 41 -1.518 9.382 5.530 1.00 0.00 C ATOM 724 CZ TYR A 41 -0.204 9.510 5.997 1.00 0.00 C ATOM 725 OH TYR A 41 0.032 9.788 7.327 1.00 0.00 O ATOM 0 H TYR A 41 -2.252 10.878 0.510 1.00 0.00 H new ATOM 0 HA TYR A 41 0.524 10.153 1.319 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -1.995 8.465 1.668 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -0.406 7.737 1.542 1.00 0.00 H new ATOM 0 HD1 TYR A 41 1.463 8.953 3.083 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -2.769 9.000 3.820 1.00 0.00 H new ATOM 0 HE1 TYR A 41 1.884 9.452 5.473 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -2.347 9.502 6.211 1.00 0.00 H new ATOM 0 HH TYR A 41 -0.822 9.866 7.801 1.00 0.00 H new ATOM 735 N LEU A 42 0.695 9.711 -1.150 1.00 0.00 N ATOM 736 CA LEU A 42 0.832 9.308 -2.582 1.00 0.00 C ATOM 737 C LEU A 42 1.467 7.921 -2.649 1.00 0.00 C ATOM 738 O LEU A 42 2.557 7.704 -2.158 1.00 0.00 O ATOM 739 CB LEU A 42 1.723 10.309 -3.323 1.00 0.00 C ATOM 740 CG LEU A 42 1.213 11.734 -3.089 1.00 0.00 C ATOM 741 CD1 LEU A 42 2.141 12.724 -3.799 1.00 0.00 C ATOM 742 CD2 LEU A 42 -0.212 11.874 -3.644 1.00 0.00 C ATOM 0 H LEU A 42 1.486 10.230 -0.768 1.00 0.00 H new ATOM 0 HA LEU A 42 -0.152 9.292 -3.050 1.00 0.00 H new ATOM 0 HB2 LEU A 42 2.752 10.220 -2.975 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.727 10.085 -4.390 1.00 0.00 H new ATOM 0 HG LEU A 42 1.201 11.945 -2.020 1.00 0.00 H new ATOM 0 HD11 LEU A 42 1.782 13.740 -3.636 1.00 0.00 H new ATOM 0 HD12 LEU A 42 3.151 12.627 -3.400 1.00 0.00 H new ATOM 0 HD13 LEU A 42 2.152 12.510 -4.868 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -0.570 12.890 -3.475 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -0.208 11.664 -4.714 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -0.871 11.168 -3.138 1.00 0.00 H new ATOM 754 N PHE A 43 0.794 6.977 -3.250 1.00 0.00 N ATOM 755 CA PHE A 43 1.356 5.598 -3.345 1.00 0.00 C ATOM 756 C PHE A 43 2.113 5.454 -4.667 1.00 0.00 C ATOM 757 O PHE A 43 1.548 5.118 -5.689 1.00 0.00 O ATOM 758 CB PHE A 43 0.203 4.579 -3.269 1.00 0.00 C ATOM 759 CG PHE A 43 -0.112 4.285 -1.817 1.00 0.00 C ATOM 760 CD1 PHE A 43 -0.929 5.154 -1.078 1.00 0.00 C ATOM 761 CD2 PHE A 43 0.441 3.156 -1.204 1.00 0.00 C ATOM 762 CE1 PHE A 43 -1.187 4.888 0.270 1.00 0.00 C ATOM 763 CE2 PHE A 43 0.176 2.890 0.143 1.00 0.00 C ATOM 764 CZ PHE A 43 -0.636 3.756 0.881 1.00 0.00 C ATOM 0 H PHE A 43 -0.122 7.101 -3.680 1.00 0.00 H new ATOM 0 HA PHE A 43 2.047 5.413 -2.522 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -0.680 4.974 -3.772 1.00 0.00 H new ATOM 0 HB3 PHE A 43 0.480 3.660 -3.786 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -1.357 6.026 -1.549 1.00 0.00 H new ATOM 0 HD2 PHE A 43 1.073 2.489 -1.771 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -1.813 5.558 0.841 1.00 0.00 H new ATOM 0 HE2 PHE A 43 0.599 2.015 0.614 1.00 0.00 H new ATOM 0 HZ PHE A 43 -0.838 3.552 1.922 1.00 0.00 H new ATOM 774 N HIS A 44 3.394 5.713 -4.649 1.00 0.00 N ATOM 775 CA HIS A 44 4.201 5.599 -5.895 1.00 0.00 C ATOM 776 C HIS A 44 3.974 4.224 -6.526 1.00 0.00 C ATOM 777 O HIS A 44 3.656 3.265 -5.850 1.00 0.00 O ATOM 778 CB HIS A 44 5.685 5.768 -5.557 1.00 0.00 C ATOM 779 CG HIS A 44 6.465 6.019 -6.819 1.00 0.00 C ATOM 780 ND1 HIS A 44 7.224 5.032 -7.428 1.00 0.00 N ATOM 781 CD2 HIS A 44 6.614 7.140 -7.598 1.00 0.00 C ATOM 782 CE1 HIS A 44 7.791 5.573 -8.523 1.00 0.00 C ATOM 783 NE2 HIS A 44 7.451 6.856 -8.673 1.00 0.00 N ATOM 0 H HIS A 44 3.916 5.999 -3.821 1.00 0.00 H new ATOM 0 HA HIS A 44 3.897 6.375 -6.598 1.00 0.00 H new ATOM 0 HB2 HIS A 44 5.818 6.599 -4.864 1.00 0.00 H new ATOM 0 HB3 HIS A 44 6.059 4.874 -5.058 1.00 0.00 H new ATOM 0 HD2 HIS A 44 6.152 8.097 -7.406 1.00 0.00 H new ATOM 0 HE1 HIS A 44 8.441 5.035 -9.197 1.00 0.00 H new ATOM 0 HE2 HIS A 44 7.742 7.491 -9.416 1.00 0.00 H new ATOM 791 N GLU A 45 4.137 4.119 -7.816 1.00 0.00 N ATOM 792 CA GLU A 45 3.932 2.806 -8.487 1.00 0.00 C ATOM 793 C GLU A 45 4.918 1.784 -7.917 1.00 0.00 C ATOM 794 O GLU A 45 4.873 0.615 -8.243 1.00 0.00 O ATOM 795 CB GLU A 45 4.172 2.960 -9.990 1.00 0.00 C ATOM 796 CG GLU A 45 5.567 3.544 -10.227 1.00 0.00 C ATOM 797 CD GLU A 45 5.739 3.878 -11.710 1.00 0.00 C ATOM 798 OE1 GLU A 45 5.212 4.894 -12.132 1.00 0.00 O ATOM 799 OE2 GLU A 45 6.394 3.112 -12.398 1.00 0.00 O ATOM 0 H GLU A 45 4.403 4.886 -8.434 1.00 0.00 H new ATOM 0 HA GLU A 45 2.912 2.464 -8.314 1.00 0.00 H new ATOM 0 HB2 GLU A 45 4.082 1.993 -10.484 1.00 0.00 H new ATOM 0 HB3 GLU A 45 3.414 3.612 -10.425 1.00 0.00 H new ATOM 0 HG2 GLU A 45 5.704 4.441 -9.624 1.00 0.00 H new ATOM 0 HG3 GLU A 45 6.329 2.830 -9.914 1.00 0.00 H new ATOM 806 N SER A 46 5.812 2.219 -7.067 1.00 0.00 N ATOM 807 CA SER A 46 6.805 1.276 -6.475 1.00 0.00 C ATOM 808 C SER A 46 6.252 0.694 -5.171 1.00 0.00 C ATOM 809 O SER A 46 6.860 -0.163 -4.560 1.00 0.00 O ATOM 810 CB SER A 46 8.104 2.027 -6.181 1.00 0.00 C ATOM 811 OG SER A 46 7.922 2.853 -5.039 1.00 0.00 O ATOM 0 H SER A 46 5.897 3.187 -6.758 1.00 0.00 H new ATOM 0 HA SER A 46 6.998 0.467 -7.179 1.00 0.00 H new ATOM 0 HB2 SER A 46 8.915 1.320 -6.007 1.00 0.00 H new ATOM 0 HB3 SER A 46 8.389 2.633 -7.041 1.00 0.00 H new ATOM 0 HG SER A 46 8.693 3.450 -4.941 1.00 0.00 H new ATOM 817 N ALA A 47 5.106 1.145 -4.739 1.00 0.00 N ATOM 818 CA ALA A 47 4.527 0.609 -3.478 1.00 0.00 C ATOM 819 C ALA A 47 3.897 -0.755 -3.753 1.00 0.00 C ATOM 820 O ALA A 47 3.227 -0.953 -4.747 1.00 0.00 O ATOM 821 CB ALA A 47 3.462 1.571 -2.949 1.00 0.00 C ATOM 0 H ALA A 47 4.548 1.860 -5.205 1.00 0.00 H new ATOM 0 HA ALA A 47 5.314 0.504 -2.732 1.00 0.00 H new ATOM 0 HB1 ALA A 47 3.040 1.175 -2.025 1.00 0.00 H new ATOM 0 HB2 ALA A 47 3.915 2.543 -2.754 1.00 0.00 H new ATOM 0 HB3 ALA A 47 2.671 1.682 -3.691 1.00 0.00 H new ATOM 827 N VAL A 48 4.112 -1.696 -2.878 1.00 0.00 N ATOM 828 CA VAL A 48 3.536 -3.057 -3.076 1.00 0.00 C ATOM 829 C VAL A 48 3.390 -3.738 -1.715 1.00 0.00 C ATOM 830 O VAL A 48 4.192 -3.533 -0.823 1.00 0.00 O ATOM 831 CB VAL A 48 4.486 -3.889 -3.935 1.00 0.00 C ATOM 832 CG1 VAL A 48 4.564 -3.302 -5.346 1.00 0.00 C ATOM 833 CG2 VAL A 48 5.874 -3.874 -3.294 1.00 0.00 C ATOM 0 H VAL A 48 4.665 -1.581 -2.029 1.00 0.00 H new ATOM 0 HA VAL A 48 2.566 -2.975 -3.566 1.00 0.00 H new ATOM 0 HB VAL A 48 4.118 -4.913 -4.000 1.00 0.00 H new ATOM 0 HG11 VAL A 48 5.243 -3.901 -5.952 1.00 0.00 H new ATOM 0 HG12 VAL A 48 3.572 -3.309 -5.798 1.00 0.00 H new ATOM 0 HG13 VAL A 48 4.932 -2.277 -5.294 1.00 0.00 H new ATOM 0 HG21 VAL A 48 6.561 -4.465 -3.899 1.00 0.00 H new ATOM 0 HG22 VAL A 48 6.236 -2.848 -3.233 1.00 0.00 H new ATOM 0 HG23 VAL A 48 5.816 -4.298 -2.292 1.00 0.00 H new ATOM 843 N LYS A 49 2.391 -4.558 -1.544 1.00 0.00 N ATOM 844 CA LYS A 49 2.225 -5.257 -0.236 1.00 0.00 C ATOM 845 C LYS A 49 3.151 -6.473 -0.202 1.00 0.00 C ATOM 846 O LYS A 49 3.083 -7.344 -1.046 1.00 0.00 O ATOM 847 CB LYS A 49 0.762 -5.695 -0.060 1.00 0.00 C ATOM 848 CG LYS A 49 0.285 -6.537 -1.275 1.00 0.00 C ATOM 849 CD LYS A 49 0.203 -8.026 -0.898 1.00 0.00 C ATOM 850 CE LYS A 49 0.145 -8.878 -2.169 1.00 0.00 C ATOM 851 NZ LYS A 49 -1.087 -8.541 -2.937 1.00 0.00 N ATOM 0 H LYS A 49 1.685 -4.775 -2.248 1.00 0.00 H new ATOM 0 HA LYS A 49 2.484 -4.582 0.580 1.00 0.00 H new ATOM 0 HB2 LYS A 49 0.661 -6.279 0.855 1.00 0.00 H new ATOM 0 HB3 LYS A 49 0.126 -4.817 0.051 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -0.692 -6.186 -1.608 1.00 0.00 H new ATOM 0 HG3 LYS A 49 0.973 -6.404 -2.110 1.00 0.00 H new ATOM 0 HD2 LYS A 49 1.069 -8.308 -0.299 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -0.680 -8.208 -0.286 1.00 0.00 H new ATOM 0 HE2 LYS A 49 1.029 -8.698 -2.781 1.00 0.00 H new ATOM 0 HE3 LYS A 49 0.147 -9.937 -1.910 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -1.263 -9.276 -3.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -1.897 -8.488 -2.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -0.961 -7.623 -3.409 1.00 0.00 H new ATOM 865 N VAL A 50 4.027 -6.533 0.766 1.00 0.00 N ATOM 866 CA VAL A 50 4.969 -7.686 0.857 1.00 0.00 C ATOM 867 C VAL A 50 4.308 -8.816 1.644 1.00 0.00 C ATOM 868 O VAL A 50 3.343 -8.612 2.353 1.00 0.00 O ATOM 869 CB VAL A 50 6.254 -7.256 1.574 1.00 0.00 C ATOM 870 CG1 VAL A 50 7.339 -8.317 1.372 1.00 0.00 C ATOM 871 CG2 VAL A 50 6.747 -5.920 1.005 1.00 0.00 C ATOM 0 H VAL A 50 4.131 -5.831 1.499 1.00 0.00 H new ATOM 0 HA VAL A 50 5.215 -8.028 -0.148 1.00 0.00 H new ATOM 0 HB VAL A 50 6.044 -7.144 2.638 1.00 0.00 H new ATOM 0 HG11 VAL A 50 8.250 -8.007 1.883 1.00 0.00 H new ATOM 0 HG12 VAL A 50 6.999 -9.268 1.781 1.00 0.00 H new ATOM 0 HG13 VAL A 50 7.542 -8.432 0.307 1.00 0.00 H new ATOM 0 HG21 VAL A 50 7.660 -5.620 1.519 1.00 0.00 H new ATOM 0 HG22 VAL A 50 6.950 -6.031 -0.060 1.00 0.00 H new ATOM 0 HG23 VAL A 50 5.982 -5.158 1.151 1.00 0.00 H new