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 Single : A 2 TYR OH : rot -167:sc= -7.83! USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.0153 USER MOD Single : A 6 GLN : amide:sc= -1.02 K(o=-1,f=-4.6!) USER MOD Single : A 9 ASN : amide:sc= -3.45 K(o=-3.5,f=-10!) USER MOD Single : A 12 GLN : amide:sc= -0.145 X(o=-0.14,f=-0.24) USER MOD Single : A 17 SER OG : rot 180:sc= 0.0572 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0.0514 USER MOD Single : A 28 SER OG : rot -8:sc= -0.0385 USER MOD Single : A 36 LYS NZ :NH3+ -147:sc= -0.257 (180deg=-1.54!) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 HIS : no HD1:sc= -1.06! C(o=-1.1!,f=-5!) USER MOD Single : A 46 SER OG : rot -37:sc= 0.328 USER MOD Single : A 49 LYS NZ :NH3+ -161:sc= -0.185 (180deg=-0.857) USER MOD ----------------------------------------------------------------- ATOM 20 N TYR A 2 2.118 6.450 -11.875 1.00 0.00 N ATOM 21 CA TYR A 2 1.854 6.596 -10.416 1.00 0.00 C ATOM 22 C TYR A 2 0.469 6.036 -10.085 1.00 0.00 C ATOM 23 O TYR A 2 -0.364 5.863 -10.953 1.00 0.00 O ATOM 24 CB TYR A 2 1.913 8.078 -10.039 1.00 0.00 C ATOM 25 CG TYR A 2 1.536 8.245 -8.589 1.00 0.00 C ATOM 26 CD1 TYR A 2 2.516 8.143 -7.595 1.00 0.00 C ATOM 27 CD2 TYR A 2 0.206 8.503 -8.239 1.00 0.00 C ATOM 28 CE1 TYR A 2 2.166 8.300 -6.250 1.00 0.00 C ATOM 29 CE2 TYR A 2 -0.144 8.660 -6.894 1.00 0.00 C ATOM 30 CZ TYR A 2 0.836 8.558 -5.900 1.00 0.00 C ATOM 31 OH TYR A 2 0.491 8.715 -4.575 1.00 0.00 O ATOM 0 HA TYR A 2 2.607 6.045 -9.852 1.00 0.00 H new ATOM 0 HB2 TYR A 2 2.916 8.468 -10.212 1.00 0.00 H new ATOM 0 HB3 TYR A 2 1.234 8.652 -10.670 1.00 0.00 H new ATOM 0 HD1 TYR A 2 3.542 7.943 -7.866 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -0.550 8.581 -9.007 1.00 0.00 H new ATOM 0 HE1 TYR A 2 2.922 8.222 -5.482 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -1.170 8.860 -6.623 1.00 0.00 H new ATOM 0 HH TYR A 2 -0.484 8.681 -4.485 1.00 0.00 H new ATOM 41 N LEU A 3 0.213 5.750 -8.833 1.00 0.00 N ATOM 42 CA LEU A 3 -1.120 5.201 -8.438 1.00 0.00 C ATOM 43 C LEU A 3 -1.450 5.678 -7.023 1.00 0.00 C ATOM 44 O LEU A 3 -0.759 5.363 -6.075 1.00 0.00 O ATOM 45 CB LEU A 3 -1.082 3.666 -8.449 1.00 0.00 C ATOM 46 CG LEU A 3 -1.037 3.128 -9.889 1.00 0.00 C ATOM 47 CD1 LEU A 3 -0.868 1.605 -9.842 1.00 0.00 C ATOM 48 CD2 LEU A 3 -2.340 3.480 -10.640 1.00 0.00 C ATOM 0 H LEU A 3 0.873 5.874 -8.065 1.00 0.00 H new ATOM 0 HA LEU A 3 -1.876 5.547 -9.143 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.209 3.316 -7.898 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.960 3.273 -7.937 1.00 0.00 H new ATOM 0 HG LEU A 3 -0.200 3.584 -10.417 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -0.835 1.211 -10.858 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.060 1.358 -9.326 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -1.709 1.162 -9.308 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -2.290 3.091 -11.657 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -3.190 3.035 -10.123 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.461 4.563 -10.671 1.00 0.00 H new ATOM 60 N THR A 4 -2.500 6.436 -6.871 1.00 0.00 N ATOM 61 CA THR A 4 -2.868 6.931 -5.516 1.00 0.00 C ATOM 62 C THR A 4 -3.435 5.774 -4.689 1.00 0.00 C ATOM 63 O THR A 4 -3.826 4.754 -5.219 1.00 0.00 O ATOM 64 CB THR A 4 -3.924 8.032 -5.649 1.00 0.00 C ATOM 65 OG1 THR A 4 -3.526 8.947 -6.660 1.00 0.00 O ATOM 66 CG2 THR A 4 -4.070 8.772 -4.317 1.00 0.00 C ATOM 0 H THR A 4 -3.118 6.734 -7.626 1.00 0.00 H new ATOM 0 HA THR A 4 -1.985 7.332 -5.019 1.00 0.00 H new ATOM 0 HB THR A 4 -4.881 7.585 -5.917 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.201 9.652 -6.748 1.00 0.00 H new ATOM 0 HG21 THR A 4 -4.822 9.555 -4.416 1.00 0.00 H new ATOM 0 HG22 THR A 4 -4.377 8.069 -3.542 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.115 9.220 -4.043 1.00 0.00 H new ATOM 74 N LEU A 5 -3.481 5.928 -3.390 1.00 0.00 N ATOM 75 CA LEU A 5 -4.023 4.845 -2.513 1.00 0.00 C ATOM 76 C LEU A 5 -5.302 4.274 -3.131 1.00 0.00 C ATOM 77 O LEU A 5 -5.398 3.099 -3.423 1.00 0.00 O ATOM 78 CB LEU A 5 -4.348 5.440 -1.135 1.00 0.00 C ATOM 79 CG LEU A 5 -4.443 4.324 -0.084 1.00 0.00 C ATOM 80 CD1 LEU A 5 -4.626 4.949 1.305 1.00 0.00 C ATOM 81 CD2 LEU A 5 -5.633 3.398 -0.398 1.00 0.00 C ATOM 0 H LEU A 5 -3.165 6.762 -2.896 1.00 0.00 H new ATOM 0 HA LEU A 5 -3.285 4.049 -2.413 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.577 6.155 -0.848 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -5.289 5.988 -1.180 1.00 0.00 H new ATOM 0 HG LEU A 5 -3.526 3.735 -0.103 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -4.694 4.159 2.053 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -3.774 5.590 1.530 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -5.540 5.542 1.320 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -5.690 2.611 0.354 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -6.557 3.977 -0.388 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.496 2.950 -1.382 1.00 0.00 H new ATOM 93 N GLN A 6 -6.285 5.107 -3.320 1.00 0.00 N ATOM 94 CA GLN A 6 -7.573 4.639 -3.907 1.00 0.00 C ATOM 95 C GLN A 6 -7.311 3.716 -5.102 1.00 0.00 C ATOM 96 O GLN A 6 -7.794 2.603 -5.152 1.00 0.00 O ATOM 97 CB GLN A 6 -8.382 5.851 -4.372 1.00 0.00 C ATOM 98 CG GLN A 6 -8.670 6.761 -3.176 1.00 0.00 C ATOM 99 CD GLN A 6 -9.759 6.130 -2.307 1.00 0.00 C ATOM 100 OE1 GLN A 6 -9.469 5.348 -1.425 1.00 0.00 O ATOM 101 NE2 GLN A 6 -11.008 6.439 -2.521 1.00 0.00 N ATOM 0 H GLN A 6 -6.253 6.101 -3.092 1.00 0.00 H new ATOM 0 HA GLN A 6 -8.128 4.086 -3.150 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -7.830 6.399 -5.135 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -9.317 5.525 -4.828 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -7.762 6.909 -2.591 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -8.990 7.744 -3.522 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -11.251 7.096 -3.262 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -11.742 6.023 -1.947 1.00 0.00 H new ATOM 110 N GLU A 7 -6.564 4.172 -6.068 1.00 0.00 N ATOM 111 CA GLU A 7 -6.289 3.321 -7.262 1.00 0.00 C ATOM 112 C GLU A 7 -5.222 2.272 -6.931 1.00 0.00 C ATOM 113 O GLU A 7 -5.079 1.280 -7.621 1.00 0.00 O ATOM 114 CB GLU A 7 -5.795 4.204 -8.410 1.00 0.00 C ATOM 115 CG GLU A 7 -6.966 5.010 -8.976 1.00 0.00 C ATOM 116 CD GLU A 7 -6.436 6.069 -9.944 1.00 0.00 C ATOM 117 OE1 GLU A 7 -5.688 6.926 -9.503 1.00 0.00 O ATOM 118 OE2 GLU A 7 -6.787 6.005 -11.111 1.00 0.00 O ATOM 0 H GLU A 7 -6.132 5.096 -6.084 1.00 0.00 H new ATOM 0 HA GLU A 7 -7.207 2.812 -7.555 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -5.015 4.877 -8.055 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -5.352 3.587 -9.192 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -7.662 4.348 -9.491 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -7.519 5.486 -8.166 1.00 0.00 H new ATOM 125 N TRP A 8 -4.468 2.484 -5.889 1.00 0.00 N ATOM 126 CA TRP A 8 -3.406 1.506 -5.521 1.00 0.00 C ATOM 127 C TRP A 8 -4.028 0.132 -5.252 1.00 0.00 C ATOM 128 O TRP A 8 -3.585 -0.873 -5.772 1.00 0.00 O ATOM 129 CB TRP A 8 -2.693 2.001 -4.264 1.00 0.00 C ATOM 130 CG TRP A 8 -1.454 1.201 -4.026 1.00 0.00 C ATOM 131 CD1 TRP A 8 -0.363 1.189 -4.829 1.00 0.00 C ATOM 132 CD2 TRP A 8 -1.156 0.302 -2.921 1.00 0.00 C ATOM 133 NE1 TRP A 8 0.584 0.341 -4.279 1.00 0.00 N ATOM 134 CE2 TRP A 8 0.140 -0.224 -3.107 1.00 0.00 C ATOM 135 CE3 TRP A 8 -1.879 -0.102 -1.785 1.00 0.00 C ATOM 136 CZ2 TRP A 8 0.704 -1.115 -2.203 1.00 0.00 C ATOM 137 CZ3 TRP A 8 -1.312 -1.006 -0.869 1.00 0.00 C ATOM 138 CH2 TRP A 8 -0.018 -1.510 -1.079 1.00 0.00 C ATOM 0 H TRP A 8 -4.541 3.295 -5.274 1.00 0.00 H new ATOM 0 HA TRP A 8 -2.694 1.415 -6.341 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -2.439 3.055 -4.372 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -3.358 1.920 -3.404 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -0.250 1.748 -5.746 1.00 0.00 H new ATOM 0 HE1 TRP A 8 1.498 0.158 -4.693 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -2.874 0.283 -1.615 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 1.699 -1.500 -2.371 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -1.874 -1.314 0.000 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.416 -2.201 -0.372 1.00 0.00 H new ATOM 149 N ASN A 9 -5.046 0.078 -4.434 1.00 0.00 N ATOM 150 CA ASN A 9 -5.688 -1.233 -4.120 1.00 0.00 C ATOM 151 C ASN A 9 -6.767 -1.556 -5.160 1.00 0.00 C ATOM 152 O ASN A 9 -7.130 -2.701 -5.351 1.00 0.00 O ATOM 153 CB ASN A 9 -6.325 -1.159 -2.731 1.00 0.00 C ATOM 154 CG ASN A 9 -7.080 0.164 -2.586 1.00 0.00 C ATOM 155 OD1 ASN A 9 -7.699 0.630 -3.523 1.00 0.00 O ATOM 156 ND2 ASN A 9 -7.055 0.794 -1.444 1.00 0.00 N ATOM 0 H ASN A 9 -5.461 0.886 -3.969 1.00 0.00 H new ATOM 0 HA ASN A 9 -4.931 -2.017 -4.141 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -7.007 -1.997 -2.587 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -5.556 -1.238 -1.962 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -7.555 1.677 -1.338 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -6.536 0.404 -0.657 1.00 0.00 H new ATOM 163 N ALA A 10 -7.290 -0.565 -5.832 1.00 0.00 N ATOM 164 CA ALA A 10 -8.349 -0.836 -6.848 1.00 0.00 C ATOM 165 C ALA A 10 -7.801 -1.765 -7.936 1.00 0.00 C ATOM 166 O ALA A 10 -8.540 -2.497 -8.566 1.00 0.00 O ATOM 167 CB ALA A 10 -8.806 0.480 -7.485 1.00 0.00 C ATOM 0 H ALA A 10 -7.032 0.416 -5.722 1.00 0.00 H new ATOM 0 HA ALA A 10 -9.196 -1.315 -6.357 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -9.579 0.276 -8.226 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -9.207 1.138 -6.714 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -7.958 0.964 -7.969 1.00 0.00 H new ATOM 173 N ARG A 11 -6.515 -1.737 -8.173 1.00 0.00 N ATOM 174 CA ARG A 11 -5.935 -2.615 -9.233 1.00 0.00 C ATOM 175 C ARG A 11 -5.608 -3.993 -8.648 1.00 0.00 C ATOM 176 O ARG A 11 -5.375 -4.942 -9.370 1.00 0.00 O ATOM 177 CB ARG A 11 -4.658 -1.970 -9.783 1.00 0.00 C ATOM 178 CG ARG A 11 -5.007 -0.637 -10.458 1.00 0.00 C ATOM 179 CD ARG A 11 -3.866 -0.209 -11.385 1.00 0.00 C ATOM 180 NE ARG A 11 -3.671 -1.240 -12.441 1.00 0.00 N ATOM 181 CZ ARG A 11 -2.992 -0.950 -13.518 1.00 0.00 C ATOM 182 NH1 ARG A 11 -2.498 0.248 -13.675 1.00 0.00 N ATOM 183 NH2 ARG A 11 -2.812 -1.856 -14.438 1.00 0.00 N ATOM 0 H ARG A 11 -5.844 -1.147 -7.681 1.00 0.00 H new ATOM 0 HA ARG A 11 -6.659 -2.735 -10.039 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.945 -1.805 -8.976 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -4.180 -2.638 -10.499 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -5.931 -0.738 -11.027 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -5.180 0.129 -9.702 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.095 0.754 -11.840 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -2.947 -0.081 -10.813 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.068 -2.172 -12.323 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.642 0.957 -12.956 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.968 0.475 -14.516 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -3.202 -2.791 -14.316 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -2.282 -1.630 -15.279 1.00 0.00 H new ATOM 197 N GLN A 12 -5.599 -4.115 -7.349 1.00 0.00 N ATOM 198 CA GLN A 12 -5.299 -5.437 -6.729 1.00 0.00 C ATOM 199 C GLN A 12 -6.510 -6.359 -6.896 1.00 0.00 C ATOM 200 O GLN A 12 -7.642 -5.950 -6.726 1.00 0.00 O ATOM 201 CB GLN A 12 -5.001 -5.240 -5.241 1.00 0.00 C ATOM 202 CG GLN A 12 -3.726 -4.409 -5.079 1.00 0.00 C ATOM 203 CD GLN A 12 -2.517 -5.236 -5.519 1.00 0.00 C ATOM 204 OE1 GLN A 12 -2.290 -6.318 -5.015 1.00 0.00 O ATOM 205 NE2 GLN A 12 -1.725 -4.771 -6.446 1.00 0.00 N ATOM 0 H GLN A 12 -5.786 -3.358 -6.691 1.00 0.00 H new ATOM 0 HA GLN A 12 -4.433 -5.886 -7.215 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -5.838 -4.739 -4.755 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -4.882 -6.207 -4.752 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -3.794 -3.499 -5.676 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -3.610 -4.101 -4.040 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -1.914 -3.863 -6.870 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -0.917 -5.316 -6.747 1.00 0.00 H new ATOM 214 N ARG A 13 -6.283 -7.600 -7.236 1.00 0.00 N ATOM 215 CA ARG A 13 -7.422 -8.545 -7.421 1.00 0.00 C ATOM 216 C ARG A 13 -7.884 -9.074 -6.062 1.00 0.00 C ATOM 217 O ARG A 13 -8.825 -9.838 -5.971 1.00 0.00 O ATOM 218 CB ARG A 13 -6.973 -9.720 -8.297 1.00 0.00 C ATOM 219 CG ARG A 13 -5.704 -10.340 -7.709 1.00 0.00 C ATOM 220 CD ARG A 13 -5.310 -11.572 -8.527 1.00 0.00 C ATOM 221 NE ARG A 13 -6.449 -12.534 -8.559 1.00 0.00 N ATOM 222 CZ ARG A 13 -6.460 -13.503 -9.434 1.00 0.00 C ATOM 223 NH1 ARG A 13 -5.479 -13.624 -10.285 1.00 0.00 N ATOM 224 NH2 ARG A 13 -7.453 -14.348 -9.456 1.00 0.00 N ATOM 0 H ARG A 13 -5.358 -8.000 -7.394 1.00 0.00 H new ATOM 0 HA ARG A 13 -8.247 -8.021 -7.903 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -7.764 -10.468 -8.353 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -6.785 -9.378 -9.315 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.894 -9.611 -7.717 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -5.872 -10.620 -6.669 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -5.041 -11.277 -9.541 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.432 -12.046 -8.089 1.00 0.00 H new ATOM 0 HE ARG A 13 -7.219 -12.435 -7.898 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -4.703 -12.962 -10.267 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -5.487 -14.381 -10.969 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -8.220 -14.251 -8.790 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -7.463 -15.106 -10.139 1.00 0.00 H new ATOM 238 N ARG A 14 -7.233 -8.675 -5.001 1.00 0.00 N ATOM 239 CA ARG A 14 -7.639 -9.158 -3.646 1.00 0.00 C ATOM 240 C ARG A 14 -7.302 -8.096 -2.596 1.00 0.00 C ATOM 241 O ARG A 14 -6.477 -8.312 -1.730 1.00 0.00 O ATOM 242 CB ARG A 14 -6.882 -10.452 -3.318 1.00 0.00 C ATOM 243 CG ARG A 14 -7.474 -11.111 -2.058 1.00 0.00 C ATOM 244 CD ARG A 14 -8.667 -12.001 -2.433 1.00 0.00 C ATOM 245 NE ARG A 14 -9.159 -12.707 -1.216 1.00 0.00 N ATOM 246 CZ ARG A 14 -10.331 -13.280 -1.223 1.00 0.00 C ATOM 247 NH1 ARG A 14 -11.072 -13.241 -2.297 1.00 0.00 N ATOM 248 NH2 ARG A 14 -10.763 -13.895 -0.155 1.00 0.00 N ATOM 0 H ARG A 14 -6.438 -8.036 -5.013 1.00 0.00 H new ATOM 0 HA ARG A 14 -8.712 -9.347 -3.638 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -6.943 -11.141 -4.160 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.826 -10.234 -3.161 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -6.710 -11.707 -1.558 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -7.792 -10.343 -1.353 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -9.465 -11.396 -2.864 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -8.371 -12.725 -3.192 1.00 0.00 H new ATOM 0 HE ARG A 14 -8.579 -12.742 -0.378 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -10.735 -12.762 -3.132 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -11.988 -13.689 -2.301 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -10.184 -13.927 0.684 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -11.679 -14.343 -0.160 1.00 0.00 H new ATOM 262 N PRO A 15 -7.937 -6.957 -2.670 1.00 0.00 N ATOM 263 CA PRO A 15 -7.706 -5.842 -1.711 1.00 0.00 C ATOM 264 C PRO A 15 -8.528 -6.004 -0.428 1.00 0.00 C ATOM 265 O PRO A 15 -9.101 -7.044 -0.169 1.00 0.00 O ATOM 266 CB PRO A 15 -8.176 -4.619 -2.499 1.00 0.00 C ATOM 267 CG PRO A 15 -9.294 -5.133 -3.350 1.00 0.00 C ATOM 268 CD PRO A 15 -8.950 -6.598 -3.680 1.00 0.00 C ATOM 0 HA PRO A 15 -6.670 -5.785 -1.377 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -8.515 -3.824 -1.835 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -7.372 -4.205 -3.107 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -10.246 -5.067 -2.823 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -9.392 -4.542 -4.261 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -9.828 -7.240 -3.612 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -8.559 -6.699 -4.692 1.00 0.00 H new ATOM 276 N ARG A 16 -8.594 -4.973 0.370 1.00 0.00 N ATOM 277 CA ARG A 16 -9.382 -5.044 1.635 1.00 0.00 C ATOM 278 C ARG A 16 -9.878 -3.640 1.992 1.00 0.00 C ATOM 279 O ARG A 16 -9.910 -2.756 1.160 1.00 0.00 O ATOM 280 CB ARG A 16 -8.496 -5.585 2.760 1.00 0.00 C ATOM 281 CG ARG A 16 -8.184 -7.062 2.506 1.00 0.00 C ATOM 282 CD ARG A 16 -7.567 -7.677 3.763 1.00 0.00 C ATOM 283 NE ARG A 16 -8.622 -7.847 4.802 1.00 0.00 N ATOM 284 CZ ARG A 16 -8.405 -8.618 5.833 1.00 0.00 C ATOM 285 NH1 ARG A 16 -7.265 -9.243 5.951 1.00 0.00 N ATOM 286 NH2 ARG A 16 -9.327 -8.763 6.745 1.00 0.00 N ATOM 0 H ARG A 16 -8.133 -4.079 0.199 1.00 0.00 H new ATOM 0 HA ARG A 16 -10.235 -5.710 1.504 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -7.570 -5.012 2.814 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -8.999 -5.470 3.720 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -9.095 -7.596 2.237 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -7.497 -7.160 1.665 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -7.117 -8.641 3.526 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -6.770 -7.037 4.140 1.00 0.00 H new ATOM 0 HE ARG A 16 -9.514 -7.361 4.708 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -6.545 -9.129 5.238 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -7.095 -9.846 6.756 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -10.217 -8.274 6.652 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -9.157 -9.365 7.550 1.00 0.00 H new ATOM 300 N SER A 17 -10.270 -3.425 3.218 1.00 0.00 N ATOM 301 CA SER A 17 -10.769 -2.073 3.609 1.00 0.00 C ATOM 302 C SER A 17 -9.633 -1.049 3.491 1.00 0.00 C ATOM 303 O SER A 17 -8.477 -1.349 3.724 1.00 0.00 O ATOM 304 CB SER A 17 -11.300 -2.117 5.051 1.00 0.00 C ATOM 305 OG SER A 17 -11.811 -3.418 5.320 1.00 0.00 O ATOM 0 H SER A 17 -10.267 -4.122 3.963 1.00 0.00 H new ATOM 0 HA SER A 17 -11.580 -1.777 2.943 1.00 0.00 H new ATOM 0 HB2 SER A 17 -10.502 -1.874 5.753 1.00 0.00 H new ATOM 0 HB3 SER A 17 -12.082 -1.370 5.186 1.00 0.00 H new ATOM 0 HG SER A 17 -12.150 -3.453 6.239 1.00 0.00 H new ATOM 311 N LEU A 18 -9.955 0.159 3.129 1.00 0.00 N ATOM 312 CA LEU A 18 -8.902 1.200 2.992 1.00 0.00 C ATOM 313 C LEU A 18 -8.297 1.505 4.366 1.00 0.00 C ATOM 314 O LEU A 18 -7.225 2.069 4.473 1.00 0.00 O ATOM 315 CB LEU A 18 -9.520 2.477 2.408 1.00 0.00 C ATOM 316 CG LEU A 18 -10.493 2.114 1.280 1.00 0.00 C ATOM 317 CD1 LEU A 18 -10.977 3.390 0.586 1.00 0.00 C ATOM 318 CD2 LEU A 18 -9.784 1.218 0.262 1.00 0.00 C ATOM 0 H LEU A 18 -10.904 0.471 2.922 1.00 0.00 H new ATOM 0 HA LEU A 18 -8.119 0.837 2.326 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -10.044 3.029 3.189 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -8.735 3.131 2.027 1.00 0.00 H new ATOM 0 HG LEU A 18 -11.348 1.584 1.699 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -11.668 3.129 -0.215 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -11.485 4.028 1.310 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -10.123 3.923 0.169 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -10.476 0.960 -0.540 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -8.927 1.748 -0.154 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -9.443 0.307 0.754 1.00 0.00 H new ATOM 330 N GLU A 19 -8.978 1.145 5.420 1.00 0.00 N ATOM 331 CA GLU A 19 -8.443 1.428 6.783 1.00 0.00 C ATOM 332 C GLU A 19 -7.424 0.365 7.185 1.00 0.00 C ATOM 333 O GLU A 19 -6.428 0.670 7.811 1.00 0.00 O ATOM 334 CB GLU A 19 -9.594 1.444 7.791 1.00 0.00 C ATOM 335 CG GLU A 19 -10.459 2.682 7.555 1.00 0.00 C ATOM 336 CD GLU A 19 -9.712 3.926 8.034 1.00 0.00 C ATOM 337 OE1 GLU A 19 -9.690 4.155 9.233 1.00 0.00 O ATOM 338 OE2 GLU A 19 -9.171 4.629 7.197 1.00 0.00 O ATOM 0 H GLU A 19 -9.879 0.668 5.397 1.00 0.00 H new ATOM 0 HA GLU A 19 -7.951 2.400 6.774 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -10.196 0.541 7.687 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -9.201 1.450 8.808 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -10.699 2.774 6.496 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -11.405 2.585 8.089 1.00 0.00 H new ATOM 345 N THR A 20 -7.636 -0.873 6.833 1.00 0.00 N ATOM 346 CA THR A 20 -6.631 -1.897 7.215 1.00 0.00 C ATOM 347 C THR A 20 -5.337 -1.573 6.478 1.00 0.00 C ATOM 348 O THR A 20 -4.253 -1.869 6.939 1.00 0.00 O ATOM 349 CB THR A 20 -7.117 -3.310 6.853 1.00 0.00 C ATOM 350 OG1 THR A 20 -6.067 -4.237 7.090 1.00 0.00 O ATOM 351 CG2 THR A 20 -7.533 -3.388 5.379 1.00 0.00 C ATOM 0 H THR A 20 -8.443 -1.212 6.309 1.00 0.00 H new ATOM 0 HA THR A 20 -6.472 -1.878 8.293 1.00 0.00 H new ATOM 0 HB THR A 20 -7.983 -3.548 7.470 1.00 0.00 H new ATOM 0 HG1 THR A 20 -6.371 -5.141 6.862 1.00 0.00 H new ATOM 0 HG21 THR A 20 -7.872 -4.398 5.150 1.00 0.00 H new ATOM 0 HG22 THR A 20 -8.342 -2.682 5.191 1.00 0.00 H new ATOM 0 HG23 THR A 20 -6.681 -3.139 4.747 1.00 0.00 H new ATOM 359 N VAL A 21 -5.444 -0.934 5.342 1.00 0.00 N ATOM 360 CA VAL A 21 -4.218 -0.559 4.593 1.00 0.00 C ATOM 361 C VAL A 21 -3.461 0.485 5.415 1.00 0.00 C ATOM 362 O VAL A 21 -2.260 0.407 5.574 1.00 0.00 O ATOM 363 CB VAL A 21 -4.593 0.014 3.217 1.00 0.00 C ATOM 364 CG1 VAL A 21 -3.396 0.763 2.616 1.00 0.00 C ATOM 365 CG2 VAL A 21 -4.989 -1.136 2.284 1.00 0.00 C ATOM 0 H VAL A 21 -6.324 -0.659 4.906 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.591 -1.436 4.433 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.427 0.706 3.331 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.671 1.166 1.641 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.108 1.580 3.278 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.557 0.076 2.502 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -5.256 -0.736 1.306 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.150 -1.824 2.178 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -5.843 -1.668 2.704 1.00 0.00 H new ATOM 375 N ARG A 22 -4.149 1.459 5.951 1.00 0.00 N ATOM 376 CA ARG A 22 -3.439 2.480 6.766 1.00 0.00 C ATOM 377 C ARG A 22 -2.624 1.761 7.844 1.00 0.00 C ATOM 378 O ARG A 22 -1.535 2.172 8.195 1.00 0.00 O ATOM 379 CB ARG A 22 -4.452 3.419 7.426 1.00 0.00 C ATOM 380 CG ARG A 22 -3.714 4.616 8.030 1.00 0.00 C ATOM 381 CD ARG A 22 -4.728 5.605 8.610 1.00 0.00 C ATOM 382 NE ARG A 22 -4.027 6.860 9.002 1.00 0.00 N ATOM 383 CZ ARG A 22 -4.714 7.943 9.240 1.00 0.00 C ATOM 384 NH1 ARG A 22 -6.015 7.926 9.132 1.00 0.00 N ATOM 385 NH2 ARG A 22 -4.102 9.044 9.585 1.00 0.00 N ATOM 0 H ARG A 22 -5.157 1.589 5.860 1.00 0.00 H new ATOM 0 HA ARG A 22 -2.780 3.070 6.128 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -5.181 3.760 6.691 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -5.005 2.889 8.202 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -3.032 4.279 8.811 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -3.109 5.106 7.267 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -5.502 5.823 7.874 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -5.225 5.167 9.476 1.00 0.00 H new ATOM 0 HE ARG A 22 -3.010 6.872 9.084 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -6.493 7.066 8.862 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -6.553 8.772 9.318 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -3.086 9.058 9.669 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -4.641 9.890 9.771 1.00 0.00 H new ATOM 399 N ARG A 23 -3.144 0.680 8.363 1.00 0.00 N ATOM 400 CA ARG A 23 -2.409 -0.083 9.407 1.00 0.00 C ATOM 401 C ARG A 23 -1.185 -0.752 8.784 1.00 0.00 C ATOM 402 O ARG A 23 -0.157 -0.896 9.414 1.00 0.00 O ATOM 403 CB ARG A 23 -3.327 -1.157 9.996 1.00 0.00 C ATOM 404 CG ARG A 23 -4.617 -0.509 10.502 1.00 0.00 C ATOM 405 CD ARG A 23 -5.478 -1.566 11.194 1.00 0.00 C ATOM 406 NE ARG A 23 -4.702 -2.192 12.300 1.00 0.00 N ATOM 407 CZ ARG A 23 -5.317 -2.891 13.214 1.00 0.00 C ATOM 408 NH1 ARG A 23 -6.613 -3.034 13.160 1.00 0.00 N ATOM 409 NH2 ARG A 23 -4.639 -3.443 14.183 1.00 0.00 N ATOM 0 H ARG A 23 -4.052 0.293 8.105 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.091 0.599 10.196 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.558 -1.907 9.240 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -2.822 -1.673 10.813 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -4.384 0.298 11.197 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.165 -0.065 9.671 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -6.387 -1.110 11.586 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -5.786 -2.326 10.476 1.00 0.00 H new ATOM 0 HE ARG A 23 -3.690 -2.074 12.343 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -7.143 -2.600 12.404 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.096 -3.580 13.873 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -3.626 -3.328 14.227 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -5.122 -3.989 14.897 1.00 0.00 H new ATOM 423 N TRP A 24 -1.291 -1.176 7.551 1.00 0.00 N ATOM 424 CA TRP A 24 -0.133 -1.848 6.901 1.00 0.00 C ATOM 425 C TRP A 24 1.096 -0.945 6.978 1.00 0.00 C ATOM 426 O TRP A 24 2.150 -1.346 7.431 1.00 0.00 O ATOM 427 CB TRP A 24 -0.445 -2.125 5.431 1.00 0.00 C ATOM 428 CG TRP A 24 -1.612 -3.054 5.293 1.00 0.00 C ATOM 429 CD1 TRP A 24 -2.343 -3.577 6.309 1.00 0.00 C ATOM 430 CD2 TRP A 24 -2.192 -3.573 4.065 1.00 0.00 C ATOM 431 NE1 TRP A 24 -3.336 -4.381 5.774 1.00 0.00 N ATOM 432 CE2 TRP A 24 -3.283 -4.411 4.394 1.00 0.00 C ATOM 433 CE3 TRP A 24 -1.876 -3.395 2.709 1.00 0.00 C ATOM 434 CZ2 TRP A 24 -4.035 -5.051 3.407 1.00 0.00 C ATOM 435 CZ3 TRP A 24 -2.629 -4.037 1.713 1.00 0.00 C ATOM 436 CH2 TRP A 24 -3.707 -4.863 2.062 1.00 0.00 C ATOM 0 H TRP A 24 -2.125 -1.086 6.971 1.00 0.00 H new ATOM 0 HA TRP A 24 0.060 -2.787 7.419 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -0.660 -1.187 4.919 1.00 0.00 H new ATOM 0 HB3 TRP A 24 0.429 -2.560 4.946 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -2.178 -3.396 7.361 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -4.023 -4.889 6.331 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -1.048 -2.760 2.430 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -4.864 -5.687 3.681 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -2.377 -3.894 0.673 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -4.283 -5.354 1.292 1.00 0.00 H new ATOM 447 N VAL A 25 0.971 0.273 6.526 1.00 0.00 N ATOM 448 CA VAL A 25 2.135 1.203 6.559 1.00 0.00 C ATOM 449 C VAL A 25 2.667 1.301 7.988 1.00 0.00 C ATOM 450 O VAL A 25 3.848 1.151 8.230 1.00 0.00 O ATOM 451 CB VAL A 25 1.697 2.589 6.081 1.00 0.00 C ATOM 452 CG1 VAL A 25 2.883 3.552 6.148 1.00 0.00 C ATOM 453 CG2 VAL A 25 1.200 2.494 4.637 1.00 0.00 C ATOM 0 H VAL A 25 0.114 0.664 6.136 1.00 0.00 H new ATOM 0 HA VAL A 25 2.920 0.826 5.903 1.00 0.00 H new ATOM 0 HB VAL A 25 0.895 2.957 6.721 1.00 0.00 H new ATOM 0 HG11 VAL A 25 2.570 4.539 5.807 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.240 3.619 7.176 1.00 0.00 H new ATOM 0 HG13 VAL A 25 3.686 3.185 5.509 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.887 3.480 4.294 1.00 0.00 H new ATOM 0 HG22 VAL A 25 2.004 2.126 3.999 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.354 1.808 4.588 1.00 0.00 H new ATOM 463 N ARG A 26 1.809 1.542 8.942 1.00 0.00 N ATOM 464 CA ARG A 26 2.282 1.635 10.351 1.00 0.00 C ATOM 465 C ARG A 26 3.114 0.393 10.675 1.00 0.00 C ATOM 466 O ARG A 26 4.151 0.471 11.302 1.00 0.00 O ATOM 467 CB ARG A 26 1.080 1.708 11.296 1.00 0.00 C ATOM 468 CG ARG A 26 1.573 1.886 12.735 1.00 0.00 C ATOM 469 CD ARG A 26 0.413 2.341 13.622 1.00 0.00 C ATOM 470 NE ARG A 26 0.118 3.777 13.360 1.00 0.00 N ATOM 471 CZ ARG A 26 -1.006 4.298 13.770 1.00 0.00 C ATOM 472 NH1 ARG A 26 -1.866 3.563 14.420 1.00 0.00 N ATOM 473 NH2 ARG A 26 -1.268 5.555 13.535 1.00 0.00 N ATOM 0 H ARG A 26 0.807 1.678 8.807 1.00 0.00 H new ATOM 0 HA ARG A 26 2.888 2.532 10.478 1.00 0.00 H new ATOM 0 HB2 ARG A 26 0.434 2.540 11.016 1.00 0.00 H new ATOM 0 HB3 ARG A 26 0.484 0.799 11.214 1.00 0.00 H new ATOM 0 HG2 ARG A 26 1.983 0.948 13.108 1.00 0.00 H new ATOM 0 HG3 ARG A 26 2.378 2.620 12.766 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -0.471 1.735 13.422 1.00 0.00 H new ATOM 0 HD3 ARG A 26 0.667 2.197 14.672 1.00 0.00 H new ATOM 0 HE ARG A 26 0.795 4.354 12.860 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -1.660 2.582 14.607 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -2.745 3.970 14.741 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -0.594 6.131 13.031 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -2.147 5.961 13.856 1.00 0.00 H new ATOM 487 N GLU A 27 2.666 -0.752 10.240 1.00 0.00 N ATOM 488 CA GLU A 27 3.428 -2.005 10.504 1.00 0.00 C ATOM 489 C GLU A 27 4.571 -2.123 9.493 1.00 0.00 C ATOM 490 O GLU A 27 5.252 -3.128 9.422 1.00 0.00 O ATOM 491 CB GLU A 27 2.492 -3.208 10.359 1.00 0.00 C ATOM 492 CG GLU A 27 1.341 -3.085 11.360 1.00 0.00 C ATOM 493 CD GLU A 27 1.858 -3.372 12.771 1.00 0.00 C ATOM 494 OE1 GLU A 27 2.322 -4.476 12.997 1.00 0.00 O ATOM 495 OE2 GLU A 27 1.780 -2.481 13.601 1.00 0.00 O ATOM 0 H GLU A 27 1.802 -0.874 9.711 1.00 0.00 H new ATOM 0 HA GLU A 27 3.835 -1.981 11.515 1.00 0.00 H new ATOM 0 HB2 GLU A 27 2.100 -3.257 9.343 1.00 0.00 H new ATOM 0 HB3 GLU A 27 3.042 -4.133 10.533 1.00 0.00 H new ATOM 0 HG2 GLU A 27 0.912 -2.084 11.315 1.00 0.00 H new ATOM 0 HG3 GLU A 27 0.546 -3.785 11.103 1.00 0.00 H new ATOM 502 N SER A 28 4.785 -1.101 8.709 1.00 0.00 N ATOM 503 CA SER A 28 5.879 -1.146 7.700 1.00 0.00 C ATOM 504 C SER A 28 5.771 -2.432 6.879 1.00 0.00 C ATOM 505 O SER A 28 6.752 -3.107 6.633 1.00 0.00 O ATOM 506 CB SER A 28 7.231 -1.103 8.407 1.00 0.00 C ATOM 507 OG SER A 28 7.459 -2.343 9.062 1.00 0.00 O ATOM 0 H SER A 28 4.247 -0.235 8.725 1.00 0.00 H new ATOM 0 HA SER A 28 5.791 -0.286 7.036 1.00 0.00 H new ATOM 0 HB2 SER A 28 8.025 -0.908 7.686 1.00 0.00 H new ATOM 0 HB3 SER A 28 7.250 -0.288 9.130 1.00 0.00 H new ATOM 0 HG SER A 28 6.645 -2.887 9.024 1.00 0.00 H new ATOM 513 N ARG A 29 4.588 -2.773 6.444 1.00 0.00 N ATOM 514 CA ARG A 29 4.412 -4.011 5.630 1.00 0.00 C ATOM 515 C ARG A 29 4.578 -3.657 4.149 1.00 0.00 C ATOM 516 O ARG A 29 5.082 -4.434 3.367 1.00 0.00 O ATOM 517 CB ARG A 29 3.007 -4.587 5.871 1.00 0.00 C ATOM 518 CG ARG A 29 3.001 -5.425 7.155 1.00 0.00 C ATOM 519 CD ARG A 29 1.625 -6.070 7.341 1.00 0.00 C ATOM 520 NE ARG A 29 1.725 -7.167 8.344 1.00 0.00 N ATOM 521 CZ ARG A 29 0.645 -7.660 8.886 1.00 0.00 C ATOM 522 NH1 ARG A 29 -0.528 -7.202 8.541 1.00 0.00 N ATOM 523 NH2 ARG A 29 0.738 -8.613 9.772 1.00 0.00 N ATOM 0 H ARG A 29 3.732 -2.246 6.618 1.00 0.00 H new ATOM 0 HA ARG A 29 5.156 -4.754 5.916 1.00 0.00 H new ATOM 0 HB2 ARG A 29 2.281 -3.778 5.951 1.00 0.00 H new ATOM 0 HB3 ARG A 29 2.706 -5.202 5.023 1.00 0.00 H new ATOM 0 HG2 ARG A 29 3.771 -6.195 7.102 1.00 0.00 H new ATOM 0 HG3 ARG A 29 3.238 -4.796 8.013 1.00 0.00 H new ATOM 0 HD2 ARG A 29 0.903 -5.324 7.673 1.00 0.00 H new ATOM 0 HD3 ARG A 29 1.264 -6.463 6.391 1.00 0.00 H new ATOM 0 HE ARG A 29 2.640 -7.534 8.608 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -0.601 -6.458 7.847 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -1.371 -7.588 8.965 1.00 0.00 H new ATOM 0 HH21 ARG A 29 1.654 -8.972 10.041 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -0.105 -8.999 10.196 1.00 0.00 H new ATOM 537 N ILE A 30 4.161 -2.484 3.758 1.00 0.00 N ATOM 538 CA ILE A 30 4.298 -2.084 2.326 1.00 0.00 C ATOM 539 C ILE A 30 5.706 -1.538 2.091 1.00 0.00 C ATOM 540 O ILE A 30 6.403 -1.179 3.018 1.00 0.00 O ATOM 541 CB ILE A 30 3.263 -1.001 1.998 1.00 0.00 C ATOM 542 CG1 ILE A 30 1.924 -1.375 2.643 1.00 0.00 C ATOM 543 CG2 ILE A 30 3.092 -0.896 0.476 1.00 0.00 C ATOM 544 CD1 ILE A 30 0.860 -0.356 2.236 1.00 0.00 C ATOM 0 H ILE A 30 3.732 -1.786 4.365 1.00 0.00 H new ATOM 0 HA ILE A 30 4.130 -2.948 1.683 1.00 0.00 H new ATOM 0 HB ILE A 30 3.601 -0.040 2.387 1.00 0.00 H new ATOM 0 HG12 ILE A 30 1.624 -2.375 2.330 1.00 0.00 H new ATOM 0 HG13 ILE A 30 2.025 -1.398 3.728 1.00 0.00 H new ATOM 0 HG21 ILE A 30 2.356 -0.126 0.245 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.047 -0.634 0.020 1.00 0.00 H new ATOM 0 HG23 ILE A 30 2.752 -1.853 0.081 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -0.093 -0.622 2.695 1.00 0.00 H new ATOM 0 HD12 ILE A 30 1.160 0.637 2.571 1.00 0.00 H new ATOM 0 HD13 ILE A 30 0.753 -0.355 1.151 1.00 0.00 H new ATOM 556 N PHE A 31 6.133 -1.465 0.858 1.00 0.00 N ATOM 557 CA PHE A 31 7.502 -0.931 0.582 1.00 0.00 C ATOM 558 C PHE A 31 7.599 -0.469 -0.890 1.00 0.00 C ATOM 559 O PHE A 31 7.252 -1.221 -1.779 1.00 0.00 O ATOM 560 CB PHE A 31 8.530 -2.041 0.827 1.00 0.00 C ATOM 561 CG PHE A 31 9.903 -1.562 0.415 1.00 0.00 C ATOM 562 CD1 PHE A 31 10.702 -0.860 1.323 1.00 0.00 C ATOM 563 CD2 PHE A 31 10.375 -1.816 -0.880 1.00 0.00 C ATOM 564 CE1 PHE A 31 11.973 -0.412 0.941 1.00 0.00 C ATOM 565 CE2 PHE A 31 11.645 -1.370 -1.264 1.00 0.00 C ATOM 566 CZ PHE A 31 12.444 -0.667 -0.353 1.00 0.00 C ATOM 0 H PHE A 31 5.600 -1.749 0.036 1.00 0.00 H new ATOM 0 HA PHE A 31 7.699 -0.084 1.240 1.00 0.00 H new ATOM 0 HB2 PHE A 31 8.533 -2.322 1.880 1.00 0.00 H new ATOM 0 HB3 PHE A 31 8.260 -2.932 0.260 1.00 0.00 H new ATOM 0 HD1 PHE A 31 10.338 -0.663 2.321 1.00 0.00 H new ATOM 0 HD2 PHE A 31 9.758 -2.357 -1.583 1.00 0.00 H new ATOM 0 HE1 PHE A 31 12.589 0.129 1.644 1.00 0.00 H new ATOM 0 HE2 PHE A 31 12.009 -1.568 -2.262 1.00 0.00 H new ATOM 0 HZ PHE A 31 13.424 -0.322 -0.649 1.00 0.00 H new ATOM 576 N PRO A 32 8.079 0.736 -1.178 1.00 0.00 N ATOM 577 CA PRO A 32 8.540 1.755 -0.169 1.00 0.00 C ATOM 578 C PRO A 32 7.361 2.359 0.617 1.00 0.00 C ATOM 579 O PRO A 32 6.225 2.275 0.195 1.00 0.00 O ATOM 580 CB PRO A 32 9.222 2.833 -1.030 1.00 0.00 C ATOM 581 CG PRO A 32 8.565 2.727 -2.365 1.00 0.00 C ATOM 582 CD PRO A 32 8.234 1.247 -2.553 1.00 0.00 C ATOM 0 HA PRO A 32 9.198 1.320 0.583 1.00 0.00 H new ATOM 0 HB2 PRO A 32 9.087 3.826 -0.601 1.00 0.00 H new ATOM 0 HB3 PRO A 32 10.296 2.660 -1.103 1.00 0.00 H new ATOM 0 HG2 PRO A 32 7.663 3.337 -2.406 1.00 0.00 H new ATOM 0 HG3 PRO A 32 9.226 3.083 -3.155 1.00 0.00 H new ATOM 0 HD2 PRO A 32 7.321 1.113 -3.133 1.00 0.00 H new ATOM 0 HD3 PRO A 32 9.029 0.725 -3.085 1.00 0.00 H new ATOM 590 N PRO A 33 7.631 2.961 1.749 1.00 0.00 N ATOM 591 CA PRO A 33 6.572 3.588 2.600 1.00 0.00 C ATOM 592 C PRO A 33 6.009 4.880 1.961 1.00 0.00 C ATOM 593 O PRO A 33 6.763 5.776 1.638 1.00 0.00 O ATOM 594 CB PRO A 33 7.313 3.910 3.909 1.00 0.00 C ATOM 595 CG PRO A 33 8.740 4.086 3.505 1.00 0.00 C ATOM 596 CD PRO A 33 8.971 3.114 2.345 1.00 0.00 C ATOM 0 HA PRO A 33 5.710 2.935 2.737 1.00 0.00 H new ATOM 0 HB2 PRO A 33 6.919 4.813 4.375 1.00 0.00 H new ATOM 0 HB3 PRO A 33 7.204 3.104 4.634 1.00 0.00 H new ATOM 0 HG2 PRO A 33 8.935 5.114 3.198 1.00 0.00 H new ATOM 0 HG3 PRO A 33 9.411 3.869 4.336 1.00 0.00 H new ATOM 0 HD2 PRO A 33 9.687 3.511 1.625 1.00 0.00 H new ATOM 0 HD3 PRO A 33 9.366 2.160 2.694 1.00 0.00 H new ATOM 604 N PRO A 34 4.703 4.994 1.778 1.00 0.00 N ATOM 605 CA PRO A 34 4.085 6.214 1.173 1.00 0.00 C ATOM 606 C PRO A 34 4.709 7.515 1.702 1.00 0.00 C ATOM 607 O PRO A 34 5.508 7.504 2.617 1.00 0.00 O ATOM 608 CB PRO A 34 2.617 6.104 1.584 1.00 0.00 C ATOM 609 CG PRO A 34 2.358 4.634 1.650 1.00 0.00 C ATOM 610 CD PRO A 34 3.672 3.988 2.113 1.00 0.00 C ATOM 0 HA PRO A 34 4.235 6.258 0.094 1.00 0.00 H new ATOM 0 HB2 PRO A 34 2.437 6.583 2.547 1.00 0.00 H new ATOM 0 HB3 PRO A 34 1.964 6.590 0.859 1.00 0.00 H new ATOM 0 HG2 PRO A 34 1.549 4.412 2.346 1.00 0.00 H new ATOM 0 HG3 PRO A 34 2.056 4.248 0.676 1.00 0.00 H new ATOM 0 HD2 PRO A 34 3.656 3.773 3.182 1.00 0.00 H new ATOM 0 HD3 PRO A 34 3.855 3.043 1.601 1.00 0.00 H new ATOM 618 N VAL A 35 4.355 8.635 1.119 1.00 0.00 N ATOM 619 CA VAL A 35 4.932 9.947 1.565 1.00 0.00 C ATOM 620 C VAL A 35 3.895 10.748 2.362 1.00 0.00 C ATOM 621 O VAL A 35 2.743 10.832 1.996 1.00 0.00 O ATOM 622 CB VAL A 35 5.342 10.750 0.320 1.00 0.00 C ATOM 623 CG1 VAL A 35 5.609 12.218 0.692 1.00 0.00 C ATOM 624 CG2 VAL A 35 6.612 10.139 -0.277 1.00 0.00 C ATOM 0 H VAL A 35 3.688 8.699 0.350 1.00 0.00 H new ATOM 0 HA VAL A 35 5.795 9.761 2.204 1.00 0.00 H new ATOM 0 HB VAL A 35 4.532 10.714 -0.408 1.00 0.00 H new ATOM 0 HG11 VAL A 35 5.898 12.773 -0.201 1.00 0.00 H new ATOM 0 HG12 VAL A 35 4.705 12.656 1.115 1.00 0.00 H new ATOM 0 HG13 VAL A 35 6.413 12.267 1.426 1.00 0.00 H new ATOM 0 HG21 VAL A 35 6.907 10.705 -1.161 1.00 0.00 H new ATOM 0 HG22 VAL A 35 7.414 10.173 0.461 1.00 0.00 H new ATOM 0 HG23 VAL A 35 6.421 9.103 -0.557 1.00 0.00 H new ATOM 634 N LYS A 36 4.317 11.371 3.429 1.00 0.00 N ATOM 635 CA LYS A 36 3.386 12.206 4.226 1.00 0.00 C ATOM 636 C LYS A 36 3.189 13.516 3.465 1.00 0.00 C ATOM 637 O LYS A 36 3.627 14.565 3.894 1.00 0.00 O ATOM 638 CB LYS A 36 4.019 12.496 5.596 1.00 0.00 C ATOM 639 CG LYS A 36 3.718 11.354 6.580 1.00 0.00 C ATOM 640 CD LYS A 36 2.333 11.550 7.230 1.00 0.00 C ATOM 641 CE LYS A 36 2.444 12.470 8.455 1.00 0.00 C ATOM 642 NZ LYS A 36 3.414 11.891 9.426 1.00 0.00 N ATOM 0 H LYS A 36 5.273 11.334 3.781 1.00 0.00 H new ATOM 0 HA LYS A 36 2.432 11.700 4.377 1.00 0.00 H new ATOM 0 HB2 LYS A 36 5.097 12.616 5.487 1.00 0.00 H new ATOM 0 HB3 LYS A 36 3.632 13.436 5.991 1.00 0.00 H new ATOM 0 HG2 LYS A 36 3.748 10.398 6.057 1.00 0.00 H new ATOM 0 HG3 LYS A 36 4.487 11.320 7.352 1.00 0.00 H new ATOM 0 HD2 LYS A 36 1.641 11.980 6.505 1.00 0.00 H new ATOM 0 HD3 LYS A 36 1.924 10.585 7.528 1.00 0.00 H new ATOM 0 HE2 LYS A 36 2.770 13.464 8.148 1.00 0.00 H new ATOM 0 HE3 LYS A 36 1.468 12.586 8.926 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 3.116 12.124 10.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 3.444 10.858 9.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 4.360 12.286 9.250 1.00 0.00 H new ATOM 656 N ASP A 37 2.569 13.456 2.323 1.00 0.00 N ATOM 657 CA ASP A 37 2.385 14.691 1.517 1.00 0.00 C ATOM 658 C ASP A 37 1.525 15.710 2.273 1.00 0.00 C ATOM 659 O ASP A 37 0.387 15.961 1.928 1.00 0.00 O ATOM 660 CB ASP A 37 1.729 14.341 0.183 1.00 0.00 C ATOM 661 CG ASP A 37 2.514 13.219 -0.498 1.00 0.00 C ATOM 662 OD1 ASP A 37 2.541 12.128 0.043 1.00 0.00 O ATOM 663 OD2 ASP A 37 3.077 13.473 -1.550 1.00 0.00 O ATOM 0 H ASP A 37 2.182 12.606 1.913 1.00 0.00 H new ATOM 0 HA ASP A 37 3.363 15.137 1.334 1.00 0.00 H new ATOM 0 HB2 ASP A 37 0.697 14.030 0.345 1.00 0.00 H new ATOM 0 HB3 ASP A 37 1.700 15.220 -0.461 1.00 0.00 H new ATOM 668 N GLY A 38 2.083 16.312 3.287 1.00 0.00 N ATOM 669 CA GLY A 38 1.343 17.344 4.066 1.00 0.00 C ATOM 670 C GLY A 38 0.236 16.712 4.903 1.00 0.00 C ATOM 671 O GLY A 38 0.238 16.801 6.114 1.00 0.00 O ATOM 0 H GLY A 38 3.032 16.130 3.613 1.00 0.00 H new ATOM 0 HA2 GLY A 38 2.035 17.878 4.717 1.00 0.00 H new ATOM 0 HA3 GLY A 38 0.914 18.079 3.385 1.00 0.00 H new ATOM 675 N ARG A 39 -0.723 16.092 4.272 1.00 0.00 N ATOM 676 CA ARG A 39 -1.849 15.476 5.044 1.00 0.00 C ATOM 677 C ARG A 39 -2.373 14.230 4.323 1.00 0.00 C ATOM 678 O ARG A 39 -3.485 13.799 4.556 1.00 0.00 O ATOM 679 CB ARG A 39 -2.998 16.494 5.183 1.00 0.00 C ATOM 680 CG ARG A 39 -2.435 17.909 5.357 1.00 0.00 C ATOM 681 CD ARG A 39 -3.586 18.903 5.536 1.00 0.00 C ATOM 682 NE ARG A 39 -3.103 20.280 5.240 1.00 0.00 N ATOM 683 CZ ARG A 39 -3.959 21.237 5.017 1.00 0.00 C ATOM 684 NH1 ARG A 39 -5.240 20.986 5.052 1.00 0.00 N ATOM 685 NH2 ARG A 39 -3.537 22.443 4.757 1.00 0.00 N ATOM 0 H ARG A 39 -0.779 15.983 3.259 1.00 0.00 H new ATOM 0 HA ARG A 39 -1.480 15.192 6.029 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -3.637 16.455 4.300 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -3.621 16.235 6.039 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -1.773 17.944 6.223 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -1.837 18.183 4.488 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -4.410 18.645 4.872 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -3.970 18.852 6.555 1.00 0.00 H new ATOM 0 HE ARG A 39 -2.102 20.474 5.212 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -5.569 20.042 5.254 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -5.911 21.734 4.878 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -2.536 22.638 4.728 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -4.208 23.191 4.583 1.00 0.00 H new ATOM 699 N GLU A 40 -1.597 13.644 3.449 1.00 0.00 N ATOM 700 CA GLU A 40 -2.083 12.426 2.727 1.00 0.00 C ATOM 701 C GLU A 40 -0.923 11.474 2.451 1.00 0.00 C ATOM 702 O GLU A 40 0.234 11.806 2.613 1.00 0.00 O ATOM 703 CB GLU A 40 -2.742 12.841 1.395 1.00 0.00 C ATOM 704 CG GLU A 40 -4.242 13.051 1.603 1.00 0.00 C ATOM 705 CD GLU A 40 -4.878 13.533 0.298 1.00 0.00 C ATOM 706 OE1 GLU A 40 -5.011 12.726 -0.606 1.00 0.00 O ATOM 707 OE2 GLU A 40 -5.220 14.702 0.225 1.00 0.00 O ATOM 0 H GLU A 40 -0.656 13.951 3.204 1.00 0.00 H new ATOM 0 HA GLU A 40 -2.815 11.915 3.352 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -2.285 13.758 1.023 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -2.574 12.072 0.641 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -4.709 12.120 1.925 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -4.411 13.782 2.394 1.00 0.00 H new ATOM 714 N TYR A 41 -1.251 10.280 2.028 1.00 0.00 N ATOM 715 CA TYR A 41 -0.208 9.255 1.720 1.00 0.00 C ATOM 716 C TYR A 41 -0.196 8.990 0.214 1.00 0.00 C ATOM 717 O TYR A 41 -1.093 8.372 -0.324 1.00 0.00 O ATOM 718 CB TYR A 41 -0.548 7.956 2.452 1.00 0.00 C ATOM 719 CG TYR A 41 -0.321 8.129 3.939 1.00 0.00 C ATOM 720 CD1 TYR A 41 0.971 8.364 4.428 1.00 0.00 C ATOM 721 CD2 TYR A 41 -1.400 8.049 4.831 1.00 0.00 C ATOM 722 CE1 TYR A 41 1.183 8.516 5.801 1.00 0.00 C ATOM 723 CE2 TYR A 41 -1.185 8.200 6.206 1.00 0.00 C ATOM 724 CZ TYR A 41 0.107 8.435 6.691 1.00 0.00 C ATOM 725 OH TYR A 41 0.319 8.585 8.046 1.00 0.00 O ATOM 0 H TYR A 41 -2.211 9.968 1.881 1.00 0.00 H new ATOM 0 HA TYR A 41 0.769 9.616 2.041 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -1.586 7.683 2.263 1.00 0.00 H new ATOM 0 HB3 TYR A 41 0.070 7.142 2.073 1.00 0.00 H new ATOM 0 HD1 TYR A 41 1.804 8.428 3.743 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -2.397 7.871 4.457 1.00 0.00 H new ATOM 0 HE1 TYR A 41 2.180 8.696 6.176 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -2.016 8.135 6.893 1.00 0.00 H new ATOM 0 HH TYR A 41 -0.534 8.502 8.522 1.00 0.00 H new ATOM 735 N LEU A 42 0.814 9.451 -0.468 1.00 0.00 N ATOM 736 CA LEU A 42 0.890 9.226 -1.941 1.00 0.00 C ATOM 737 C LEU A 42 1.519 7.850 -2.181 1.00 0.00 C ATOM 738 O LEU A 42 2.589 7.552 -1.683 1.00 0.00 O ATOM 739 CB LEU A 42 1.754 10.330 -2.581 1.00 0.00 C ATOM 740 CG LEU A 42 0.917 11.588 -2.916 1.00 0.00 C ATOM 741 CD1 LEU A 42 0.134 11.387 -4.221 1.00 0.00 C ATOM 742 CD2 LEU A 42 -0.068 11.917 -1.779 1.00 0.00 C ATOM 0 H LEU A 42 1.593 9.975 -0.070 1.00 0.00 H new ATOM 0 HA LEU A 42 -0.103 9.260 -2.389 1.00 0.00 H new ATOM 0 HB2 LEU A 42 2.562 10.600 -1.901 1.00 0.00 H new ATOM 0 HB3 LEU A 42 2.218 9.948 -3.491 1.00 0.00 H new ATOM 0 HG LEU A 42 1.611 12.420 -3.035 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -0.448 12.283 -4.438 1.00 0.00 H new ATOM 0 HD12 LEU A 42 0.831 11.200 -5.038 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -0.538 10.535 -4.115 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -0.643 12.805 -2.041 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -0.746 11.077 -1.631 1.00 0.00 H new ATOM 0 HD23 LEU A 42 0.487 12.102 -0.859 1.00 0.00 H new ATOM 754 N PHE A 43 0.853 7.003 -2.925 1.00 0.00 N ATOM 755 CA PHE A 43 1.394 5.636 -3.190 1.00 0.00 C ATOM 756 C PHE A 43 2.111 5.611 -4.541 1.00 0.00 C ATOM 757 O PHE A 43 1.523 5.850 -5.575 1.00 0.00 O ATOM 758 CB PHE A 43 0.225 4.634 -3.197 1.00 0.00 C ATOM 759 CG PHE A 43 -0.087 4.213 -1.779 1.00 0.00 C ATOM 760 CD1 PHE A 43 -0.882 5.027 -0.959 1.00 0.00 C ATOM 761 CD2 PHE A 43 0.437 3.016 -1.280 1.00 0.00 C ATOM 762 CE1 PHE A 43 -1.150 4.639 0.358 1.00 0.00 C ATOM 763 CE2 PHE A 43 0.165 2.629 0.037 1.00 0.00 C ATOM 764 CZ PHE A 43 -0.628 3.442 0.856 1.00 0.00 C ATOM 0 H PHE A 43 -0.047 7.201 -3.362 1.00 0.00 H new ATOM 0 HA PHE A 43 2.108 5.365 -2.413 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -0.654 5.088 -3.655 1.00 0.00 H new ATOM 0 HB3 PHE A 43 0.483 3.762 -3.798 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -1.286 5.952 -1.344 1.00 0.00 H new ATOM 0 HD2 PHE A 43 1.051 2.391 -1.911 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -1.761 5.265 0.991 1.00 0.00 H new ATOM 0 HE2 PHE A 43 0.567 1.703 0.422 1.00 0.00 H new ATOM 0 HZ PHE A 43 -0.836 3.144 1.873 1.00 0.00 H new ATOM 774 N HIS A 44 3.381 5.306 -4.536 1.00 0.00 N ATOM 775 CA HIS A 44 4.141 5.247 -5.814 1.00 0.00 C ATOM 776 C HIS A 44 3.926 3.874 -6.453 1.00 0.00 C ATOM 777 O HIS A 44 3.788 2.878 -5.771 1.00 0.00 O ATOM 778 CB HIS A 44 5.631 5.455 -5.528 1.00 0.00 C ATOM 779 CG HIS A 44 6.399 5.439 -6.822 1.00 0.00 C ATOM 780 ND1 HIS A 44 5.795 5.681 -8.045 1.00 0.00 N ATOM 781 CD2 HIS A 44 7.726 5.212 -7.098 1.00 0.00 C ATOM 782 CE1 HIS A 44 6.746 5.595 -8.992 1.00 0.00 C ATOM 783 NE2 HIS A 44 7.942 5.310 -8.469 1.00 0.00 N ATOM 0 H HIS A 44 3.924 5.095 -3.699 1.00 0.00 H new ATOM 0 HA HIS A 44 3.794 6.027 -6.492 1.00 0.00 H new ATOM 0 HB2 HIS A 44 5.784 6.404 -5.014 1.00 0.00 H new ATOM 0 HB3 HIS A 44 5.998 4.671 -4.866 1.00 0.00 H new ATOM 0 HD2 HIS A 44 8.486 4.991 -6.363 1.00 0.00 H new ATOM 0 HE1 HIS A 44 6.565 5.739 -10.047 1.00 0.00 H new ATOM 0 HE2 HIS A 44 8.824 5.190 -8.968 1.00 0.00 H new ATOM 791 N GLU A 45 3.888 3.812 -7.756 1.00 0.00 N ATOM 792 CA GLU A 45 3.674 2.501 -8.437 1.00 0.00 C ATOM 793 C GLU A 45 4.585 1.439 -7.810 1.00 0.00 C ATOM 794 O GLU A 45 4.249 0.271 -7.758 1.00 0.00 O ATOM 795 CB GLU A 45 4.002 2.647 -9.927 1.00 0.00 C ATOM 796 CG GLU A 45 4.001 1.270 -10.596 1.00 0.00 C ATOM 797 CD GLU A 45 3.964 1.440 -12.115 1.00 0.00 C ATOM 798 OE1 GLU A 45 4.373 2.488 -12.584 1.00 0.00 O ATOM 799 OE2 GLU A 45 3.528 0.516 -12.784 1.00 0.00 O ATOM 0 H GLU A 45 3.996 4.612 -8.380 1.00 0.00 H new ATOM 0 HA GLU A 45 2.635 2.194 -8.320 1.00 0.00 H new ATOM 0 HB2 GLU A 45 3.270 3.296 -10.408 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.976 3.120 -10.050 1.00 0.00 H new ATOM 0 HG2 GLU A 45 4.890 0.711 -10.304 1.00 0.00 H new ATOM 0 HG3 GLU A 45 3.138 0.693 -10.263 1.00 0.00 H new ATOM 806 N SER A 46 5.735 1.834 -7.345 1.00 0.00 N ATOM 807 CA SER A 46 6.673 0.851 -6.732 1.00 0.00 C ATOM 808 C SER A 46 6.115 0.348 -5.397 1.00 0.00 C ATOM 809 O SER A 46 6.731 -0.456 -4.727 1.00 0.00 O ATOM 810 CB SER A 46 8.024 1.524 -6.493 1.00 0.00 C ATOM 811 OG SER A 46 8.994 0.532 -6.181 1.00 0.00 O ATOM 0 H SER A 46 6.068 2.798 -7.362 1.00 0.00 H new ATOM 0 HA SER A 46 6.793 0.005 -7.408 1.00 0.00 H new ATOM 0 HB2 SER A 46 8.328 2.080 -7.380 1.00 0.00 H new ATOM 0 HB3 SER A 46 7.946 2.242 -5.677 1.00 0.00 H new ATOM 0 HG SER A 46 8.582 -0.167 -5.632 1.00 0.00 H new ATOM 817 N ALA A 47 4.955 0.804 -5.002 1.00 0.00 N ATOM 818 CA ALA A 47 4.380 0.339 -3.711 1.00 0.00 C ATOM 819 C ALA A 47 3.777 -1.051 -3.899 1.00 0.00 C ATOM 820 O ALA A 47 3.132 -1.332 -4.889 1.00 0.00 O ATOM 821 CB ALA A 47 3.290 1.310 -3.254 1.00 0.00 C ATOM 0 H ALA A 47 4.385 1.475 -5.517 1.00 0.00 H new ATOM 0 HA ALA A 47 5.166 0.299 -2.957 1.00 0.00 H new ATOM 0 HB1 ALA A 47 2.870 0.967 -2.308 1.00 0.00 H new ATOM 0 HB2 ALA A 47 3.720 2.303 -3.122 1.00 0.00 H new ATOM 0 HB3 ALA A 47 2.502 1.353 -4.006 1.00 0.00 H new ATOM 827 N VAL A 48 3.979 -1.923 -2.950 1.00 0.00 N ATOM 828 CA VAL A 48 3.420 -3.300 -3.062 1.00 0.00 C ATOM 829 C VAL A 48 3.215 -3.870 -1.657 1.00 0.00 C ATOM 830 O VAL A 48 3.964 -3.577 -0.745 1.00 0.00 O ATOM 831 CB VAL A 48 4.408 -4.189 -3.811 1.00 0.00 C ATOM 832 CG1 VAL A 48 4.544 -3.709 -5.258 1.00 0.00 C ATOM 833 CG2 VAL A 48 5.767 -4.117 -3.111 1.00 0.00 C ATOM 0 H VAL A 48 4.509 -1.740 -2.098 1.00 0.00 H new ATOM 0 HA VAL A 48 2.472 -3.267 -3.598 1.00 0.00 H new ATOM 0 HB VAL A 48 4.049 -5.218 -3.814 1.00 0.00 H new ATOM 0 HG11 VAL A 48 5.251 -4.347 -5.788 1.00 0.00 H new ATOM 0 HG12 VAL A 48 3.572 -3.756 -5.750 1.00 0.00 H new ATOM 0 HG13 VAL A 48 4.906 -2.681 -5.268 1.00 0.00 H new ATOM 0 HG21 VAL A 48 6.482 -4.749 -3.638 1.00 0.00 H new ATOM 0 HG22 VAL A 48 6.123 -3.087 -3.113 1.00 0.00 H new ATOM 0 HG23 VAL A 48 5.665 -4.464 -2.083 1.00 0.00 H new ATOM 843 N LYS A 49 2.213 -4.688 -1.474 1.00 0.00 N ATOM 844 CA LYS A 49 1.972 -5.284 -0.127 1.00 0.00 C ATOM 845 C LYS A 49 2.856 -6.525 0.042 1.00 0.00 C ATOM 846 O LYS A 49 2.970 -7.341 -0.850 1.00 0.00 O ATOM 847 CB LYS A 49 0.491 -5.674 0.005 1.00 0.00 C ATOM 848 CG LYS A 49 0.073 -6.629 -1.144 1.00 0.00 C ATOM 849 CD LYS A 49 0.005 -8.078 -0.642 1.00 0.00 C ATOM 850 CE LYS A 49 -0.351 -9.002 -1.807 1.00 0.00 C ATOM 851 NZ LYS A 49 -1.583 -8.499 -2.476 1.00 0.00 N ATOM 0 H LYS A 49 1.552 -4.969 -2.198 1.00 0.00 H new ATOM 0 HA LYS A 49 2.219 -4.557 0.647 1.00 0.00 H new ATOM 0 HB2 LYS A 49 0.321 -6.158 0.967 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -0.130 -4.778 -0.015 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -0.898 -6.329 -1.539 1.00 0.00 H new ATOM 0 HG3 LYS A 49 0.787 -6.555 -1.964 1.00 0.00 H new ATOM 0 HD2 LYS A 49 0.962 -8.371 -0.211 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -0.741 -8.166 0.148 1.00 0.00 H new ATOM 0 HE2 LYS A 49 0.473 -9.042 -2.519 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -0.509 -10.018 -1.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -2.009 -9.263 -3.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -2.262 -8.179 -1.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -1.339 -7.704 -3.100 1.00 0.00 H new ATOM 865 N VAL A 50 3.490 -6.669 1.176 1.00 0.00 N ATOM 866 CA VAL A 50 4.371 -7.850 1.405 1.00 0.00 C ATOM 867 C VAL A 50 3.549 -8.988 2.015 1.00 0.00 C ATOM 868 O VAL A 50 2.494 -8.771 2.579 1.00 0.00 O ATOM 869 CB VAL A 50 5.492 -7.464 2.372 1.00 0.00 C ATOM 870 CG1 VAL A 50 6.284 -6.277 1.807 1.00 0.00 C ATOM 871 CG2 VAL A 50 4.886 -7.088 3.730 1.00 0.00 C ATOM 0 H VAL A 50 3.434 -6.015 1.957 1.00 0.00 H new ATOM 0 HA VAL A 50 4.798 -8.175 0.457 1.00 0.00 H new ATOM 0 HB VAL A 50 6.167 -8.310 2.499 1.00 0.00 H new ATOM 0 HG11 VAL A 50 7.080 -6.008 2.501 1.00 0.00 H new ATOM 0 HG12 VAL A 50 6.718 -6.553 0.846 1.00 0.00 H new ATOM 0 HG13 VAL A 50 5.617 -5.426 1.672 1.00 0.00 H new ATOM 0 HG21 VAL A 50 5.683 -6.813 4.420 1.00 0.00 H new ATOM 0 HG22 VAL A 50 4.207 -6.244 3.604 1.00 0.00 H new ATOM 0 HG23 VAL A 50 4.336 -7.939 4.131 1.00 0.00 H new