USER MOD reduce.3.24.130724 H: found=0, std=0, add=432, rem=0, adj=8 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 12 GLN : amide:sc= -0.0757 K(o=0.68,f=-11!) USER MOD Set 1.2: A 49 LYS NZ :NH3+ 169:sc= 0.752 (180deg=-0.722) USER MOD Single : A 2 TYR OH : rot 180:sc= -0.242 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.0803 USER MOD Single : A 6 GLN : amide:sc= -1.3! K(o=-1.3!,f=-0.0013) USER MOD Single : A 9 ASN : amide:sc= -7.76! C(o=-7.8!,f=-9.1!) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot -57:sc= 0.297 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 HIS : no HD1:sc= -1.34! C(o=-1.3!,f=-1.1!) USER MOD Single : A 46 SER OG : rot -15:sc= 0.845 USER MOD ----------------------------------------------------------------- ATOM 20 N TYR A 2 1.996 6.691 -11.736 1.00 0.00 N ATOM 21 CA TYR A 2 1.536 7.231 -10.427 1.00 0.00 C ATOM 22 C TYR A 2 0.139 6.678 -10.120 1.00 0.00 C ATOM 23 O TYR A 2 -0.722 6.627 -10.976 1.00 0.00 O ATOM 24 CB TYR A 2 1.509 8.771 -10.502 1.00 0.00 C ATOM 25 CG TYR A 2 0.575 9.354 -9.456 1.00 0.00 C ATOM 26 CD1 TYR A 2 0.565 8.841 -8.152 1.00 0.00 C ATOM 27 CD2 TYR A 2 -0.283 10.409 -9.796 1.00 0.00 C ATOM 28 CE1 TYR A 2 -0.300 9.382 -7.193 1.00 0.00 C ATOM 29 CE2 TYR A 2 -1.147 10.949 -8.836 1.00 0.00 C ATOM 30 CZ TYR A 2 -1.155 10.435 -7.535 1.00 0.00 C ATOM 31 OH TYR A 2 -2.007 10.967 -6.589 1.00 0.00 O ATOM 0 HA TYR A 2 2.215 6.929 -9.630 1.00 0.00 H new ATOM 0 HB2 TYR A 2 2.515 9.163 -10.354 1.00 0.00 H new ATOM 0 HB3 TYR A 2 1.188 9.084 -11.495 1.00 0.00 H new ATOM 0 HD1 TYR A 2 1.225 8.028 -7.887 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -0.278 10.806 -10.800 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -0.307 8.986 -6.188 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -1.807 11.762 -9.100 1.00 0.00 H new ATOM 0 HH TYR A 2 -2.531 11.691 -6.991 1.00 0.00 H new ATOM 41 N LEU A 3 -0.089 6.265 -8.898 1.00 0.00 N ATOM 42 CA LEU A 3 -1.426 5.713 -8.512 1.00 0.00 C ATOM 43 C LEU A 3 -1.821 6.280 -7.147 1.00 0.00 C ATOM 44 O LEU A 3 -0.982 6.665 -6.359 1.00 0.00 O ATOM 45 CB LEU A 3 -1.342 4.184 -8.416 1.00 0.00 C ATOM 46 CG LEU A 3 -1.174 3.565 -9.817 1.00 0.00 C ATOM 47 CD1 LEU A 3 -0.581 2.158 -9.690 1.00 0.00 C ATOM 48 CD2 LEU A 3 -2.531 3.469 -10.530 1.00 0.00 C ATOM 0 H LEU A 3 0.599 6.287 -8.145 1.00 0.00 H new ATOM 0 HA LEU A 3 -2.168 5.990 -9.261 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.502 3.899 -7.783 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -2.244 3.793 -7.945 1.00 0.00 H new ATOM 0 HG LEU A 3 -0.508 4.202 -10.398 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -0.463 1.722 -10.682 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.391 2.216 -9.201 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -1.249 1.534 -9.096 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -2.393 3.030 -11.518 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -3.206 2.843 -9.946 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.959 4.466 -10.633 1.00 0.00 H new ATOM 60 N THR A 4 -3.094 6.331 -6.861 1.00 0.00 N ATOM 61 CA THR A 4 -3.552 6.867 -5.544 1.00 0.00 C ATOM 62 C THR A 4 -3.809 5.701 -4.586 1.00 0.00 C ATOM 63 O THR A 4 -4.019 4.579 -5.005 1.00 0.00 O ATOM 64 CB THR A 4 -4.849 7.657 -5.741 1.00 0.00 C ATOM 65 OG1 THR A 4 -5.880 6.775 -6.163 1.00 0.00 O ATOM 66 CG2 THR A 4 -4.636 8.738 -6.801 1.00 0.00 C ATOM 0 H THR A 4 -3.840 6.024 -7.485 1.00 0.00 H new ATOM 0 HA THR A 4 -2.786 7.521 -5.128 1.00 0.00 H new ATOM 0 HB THR A 4 -5.134 8.126 -4.799 1.00 0.00 H new ATOM 0 HG1 THR A 4 -6.711 7.279 -6.288 1.00 0.00 H new ATOM 0 HG21 THR A 4 -5.560 9.299 -6.940 1.00 0.00 H new ATOM 0 HG22 THR A 4 -3.846 9.415 -6.477 1.00 0.00 H new ATOM 0 HG23 THR A 4 -4.350 8.272 -7.744 1.00 0.00 H new ATOM 74 N LEU A 5 -3.799 5.957 -3.305 1.00 0.00 N ATOM 75 CA LEU A 5 -4.051 4.868 -2.313 1.00 0.00 C ATOM 76 C LEU A 5 -5.255 4.044 -2.764 1.00 0.00 C ATOM 77 O LEU A 5 -5.185 2.840 -2.913 1.00 0.00 O ATOM 78 CB LEU A 5 -4.348 5.505 -0.950 1.00 0.00 C ATOM 79 CG LEU A 5 -4.363 4.432 0.160 1.00 0.00 C ATOM 80 CD1 LEU A 5 -4.361 5.116 1.539 1.00 0.00 C ATOM 81 CD2 LEU A 5 -5.613 3.529 0.034 1.00 0.00 C ATOM 0 H LEU A 5 -3.627 6.877 -2.900 1.00 0.00 H new ATOM 0 HA LEU A 5 -3.178 4.219 -2.238 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.595 6.260 -0.723 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -5.311 6.015 -0.983 1.00 0.00 H new ATOM 0 HG LEU A 5 -3.473 3.812 0.053 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -4.372 4.357 2.322 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -3.465 5.729 1.640 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -5.245 5.747 1.633 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -5.602 2.780 0.826 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -6.512 4.138 0.122 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.606 3.031 -0.936 1.00 0.00 H new ATOM 93 N GLN A 6 -6.360 4.692 -2.978 1.00 0.00 N ATOM 94 CA GLN A 6 -7.588 3.966 -3.413 1.00 0.00 C ATOM 95 C GLN A 6 -7.275 3.094 -4.634 1.00 0.00 C ATOM 96 O GLN A 6 -7.553 1.912 -4.648 1.00 0.00 O ATOM 97 CB GLN A 6 -8.674 4.982 -3.774 1.00 0.00 C ATOM 98 CG GLN A 6 -8.856 5.964 -2.616 1.00 0.00 C ATOM 99 CD GLN A 6 -10.088 6.835 -2.870 1.00 0.00 C ATOM 100 OE1 GLN A 6 -10.466 7.632 -2.034 1.00 0.00 O ATOM 101 NE2 GLN A 6 -10.734 6.718 -3.997 1.00 0.00 N ATOM 0 H GLN A 6 -6.470 5.700 -2.871 1.00 0.00 H new ATOM 0 HA GLN A 6 -7.937 3.328 -2.601 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -8.398 5.519 -4.681 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -9.613 4.469 -3.981 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -8.970 5.419 -1.679 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -7.970 6.591 -2.515 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -10.417 6.049 -4.699 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -11.556 7.295 -4.176 1.00 0.00 H new ATOM 110 N GLU A 7 -6.709 3.666 -5.662 1.00 0.00 N ATOM 111 CA GLU A 7 -6.391 2.866 -6.881 1.00 0.00 C ATOM 112 C GLU A 7 -5.294 1.846 -6.565 1.00 0.00 C ATOM 113 O GLU A 7 -5.393 0.687 -6.915 1.00 0.00 O ATOM 114 CB GLU A 7 -5.908 3.802 -7.990 1.00 0.00 C ATOM 115 CG GLU A 7 -7.077 4.652 -8.490 1.00 0.00 C ATOM 116 CD GLU A 7 -6.569 5.666 -9.517 1.00 0.00 C ATOM 117 OE1 GLU A 7 -5.378 5.929 -9.520 1.00 0.00 O ATOM 118 OE2 GLU A 7 -7.380 6.161 -10.282 1.00 0.00 O ATOM 0 H GLU A 7 -6.453 4.652 -5.711 1.00 0.00 H new ATOM 0 HA GLU A 7 -7.288 2.339 -7.207 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -5.112 4.445 -7.616 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -5.489 3.222 -8.812 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -7.838 4.014 -8.939 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -7.548 5.170 -7.654 1.00 0.00 H new ATOM 125 N TRP A 8 -4.248 2.274 -5.913 1.00 0.00 N ATOM 126 CA TRP A 8 -3.126 1.347 -5.570 1.00 0.00 C ATOM 127 C TRP A 8 -3.677 0.007 -5.074 1.00 0.00 C ATOM 128 O TRP A 8 -3.167 -1.045 -5.408 1.00 0.00 O ATOM 129 CB TRP A 8 -2.280 1.994 -4.474 1.00 0.00 C ATOM 130 CG TRP A 8 -1.131 1.109 -4.108 1.00 0.00 C ATOM 131 CD1 TRP A 8 -0.021 0.920 -4.860 1.00 0.00 C ATOM 132 CD2 TRP A 8 -0.950 0.305 -2.906 1.00 0.00 C ATOM 133 NE1 TRP A 8 0.827 0.052 -4.193 1.00 0.00 N ATOM 134 CE2 TRP A 8 0.299 -0.351 -2.988 1.00 0.00 C ATOM 135 CE3 TRP A 8 -1.739 0.082 -1.762 1.00 0.00 C ATOM 136 CZ2 TRP A 8 0.753 -1.192 -1.979 1.00 0.00 C ATOM 137 CZ3 TRP A 8 -1.284 -0.771 -0.742 1.00 0.00 C ATOM 138 CH2 TRP A 8 -0.038 -1.405 -0.850 1.00 0.00 C ATOM 0 H TRP A 8 -4.119 3.236 -5.599 1.00 0.00 H new ATOM 0 HA TRP A 8 -2.518 1.163 -6.456 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.908 2.960 -4.816 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.896 2.183 -3.595 1.00 0.00 H new ATOM 0 HD1 TRP A 8 0.171 1.372 -5.822 1.00 0.00 H new ATOM 0 HE1 TRP A 8 1.732 -0.252 -4.551 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -2.699 0.569 -1.668 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 1.713 -1.678 -2.069 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -1.898 -0.939 0.130 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.308 -2.056 -0.061 1.00 0.00 H new ATOM 149 N ASN A 9 -4.714 0.032 -4.280 1.00 0.00 N ATOM 150 CA ASN A 9 -5.293 -1.244 -3.766 1.00 0.00 C ATOM 151 C ASN A 9 -6.281 -1.804 -4.793 1.00 0.00 C ATOM 152 O ASN A 9 -6.280 -2.982 -5.093 1.00 0.00 O ATOM 153 CB ASN A 9 -6.022 -0.979 -2.447 1.00 0.00 C ATOM 154 CG ASN A 9 -7.223 -0.066 -2.702 1.00 0.00 C ATOM 155 OD1 ASN A 9 -7.162 1.121 -2.454 1.00 0.00 O ATOM 156 ND2 ASN A 9 -8.320 -0.576 -3.192 1.00 0.00 N ATOM 0 H ASN A 9 -5.185 0.880 -3.965 1.00 0.00 H new ATOM 0 HA ASN A 9 -4.493 -1.966 -3.599 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -6.354 -1.920 -2.007 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -5.344 -0.514 -1.731 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -9.127 0.023 -3.367 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -8.370 -1.573 -3.400 1.00 0.00 H new ATOM 163 N ALA A 10 -7.127 -0.969 -5.334 1.00 0.00 N ATOM 164 CA ALA A 10 -8.115 -1.453 -6.340 1.00 0.00 C ATOM 165 C ALA A 10 -7.375 -2.070 -7.528 1.00 0.00 C ATOM 166 O ALA A 10 -7.979 -2.573 -8.455 1.00 0.00 O ATOM 167 CB ALA A 10 -8.966 -0.275 -6.821 1.00 0.00 C ATOM 0 H ALA A 10 -7.176 0.028 -5.122 1.00 0.00 H new ATOM 0 HA ALA A 10 -8.759 -2.206 -5.886 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -9.690 -0.625 -7.557 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -9.493 0.163 -5.973 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -8.322 0.478 -7.276 1.00 0.00 H new ATOM 173 N ARG A 11 -6.070 -2.036 -7.511 1.00 0.00 N ATOM 174 CA ARG A 11 -5.287 -2.617 -8.640 1.00 0.00 C ATOM 175 C ARG A 11 -5.019 -4.100 -8.368 1.00 0.00 C ATOM 176 O ARG A 11 -4.780 -4.872 -9.275 1.00 0.00 O ATOM 177 CB ARG A 11 -3.953 -1.871 -8.771 1.00 0.00 C ATOM 178 CG ARG A 11 -4.178 -0.489 -9.418 1.00 0.00 C ATOM 179 CD ARG A 11 -4.134 -0.602 -10.947 1.00 0.00 C ATOM 180 NE ARG A 11 -2.716 -0.608 -11.403 1.00 0.00 N ATOM 181 CZ ARG A 11 -2.424 -0.993 -12.615 1.00 0.00 C ATOM 182 NH1 ARG A 11 -3.373 -1.373 -13.425 1.00 0.00 N ATOM 183 NH2 ARG A 11 -1.182 -0.997 -13.016 1.00 0.00 N ATOM 0 H ARG A 11 -5.510 -1.630 -6.761 1.00 0.00 H new ATOM 0 HA ARG A 11 -5.854 -2.516 -9.566 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.497 -1.751 -7.788 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.259 -2.455 -9.375 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -5.141 -0.086 -9.104 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.413 0.209 -9.076 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.635 -1.515 -11.270 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.669 0.233 -11.400 1.00 0.00 H new ATOM 0 HE ARG A 11 -1.974 -0.312 -10.769 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.343 -1.369 -13.111 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -3.145 -1.674 -14.372 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -0.440 -0.699 -12.382 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -0.953 -1.298 -13.963 1.00 0.00 H new ATOM 197 N GLN A 12 -5.057 -4.507 -7.128 1.00 0.00 N ATOM 198 CA GLN A 12 -4.805 -5.938 -6.808 1.00 0.00 C ATOM 199 C GLN A 12 -6.023 -6.768 -7.214 1.00 0.00 C ATOM 200 O GLN A 12 -7.061 -6.238 -7.553 1.00 0.00 O ATOM 201 CB GLN A 12 -4.560 -6.090 -5.307 1.00 0.00 C ATOM 202 CG GLN A 12 -3.191 -5.506 -4.951 1.00 0.00 C ATOM 203 CD GLN A 12 -3.022 -5.495 -3.431 1.00 0.00 C ATOM 204 OE1 GLN A 12 -1.967 -5.819 -2.923 1.00 0.00 O ATOM 205 NE2 GLN A 12 -4.025 -5.133 -2.679 1.00 0.00 N ATOM 0 H GLN A 12 -5.252 -3.910 -6.324 1.00 0.00 H new ATOM 0 HA GLN A 12 -3.928 -6.286 -7.354 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -5.342 -5.578 -4.747 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -4.603 -7.142 -5.026 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -2.400 -6.098 -5.411 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -3.102 -4.494 -5.345 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -4.910 -4.861 -3.106 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -3.924 -5.122 -1.664 1.00 0.00 H new ATOM 214 N ARG A 13 -5.905 -8.067 -7.181 1.00 0.00 N ATOM 215 CA ARG A 13 -7.059 -8.929 -7.563 1.00 0.00 C ATOM 216 C ARG A 13 -7.998 -9.076 -6.365 1.00 0.00 C ATOM 217 O ARG A 13 -9.165 -9.377 -6.512 1.00 0.00 O ATOM 218 CB ARG A 13 -6.551 -10.311 -7.980 1.00 0.00 C ATOM 219 CG ARG A 13 -5.414 -10.161 -9.001 1.00 0.00 C ATOM 220 CD ARG A 13 -4.841 -11.547 -9.375 1.00 0.00 C ATOM 221 NE ARG A 13 -3.341 -11.500 -9.384 1.00 0.00 N ATOM 222 CZ ARG A 13 -2.693 -10.527 -9.973 1.00 0.00 C ATOM 223 NH1 ARG A 13 -3.336 -9.622 -10.658 1.00 0.00 N ATOM 224 NH2 ARG A 13 -1.391 -10.480 -9.900 1.00 0.00 N ATOM 0 H ARG A 13 -5.060 -8.568 -6.906 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.593 -8.472 -8.396 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -6.197 -10.858 -7.106 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -7.365 -10.893 -8.412 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -5.783 -9.659 -9.895 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.625 -9.534 -8.587 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -5.185 -12.296 -8.661 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -5.209 -11.849 -10.356 1.00 0.00 H new ATOM 0 HE ARG A 13 -2.815 -12.242 -8.921 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -4.352 -9.669 -10.738 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -2.823 -8.867 -11.114 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.883 -11.199 -9.386 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -0.882 -9.724 -10.357 1.00 0.00 H new ATOM 238 N ARG A 14 -7.496 -8.868 -5.177 1.00 0.00 N ATOM 239 CA ARG A 14 -8.356 -9.003 -3.963 1.00 0.00 C ATOM 240 C ARG A 14 -7.836 -8.082 -2.852 1.00 0.00 C ATOM 241 O ARG A 14 -7.166 -8.524 -1.940 1.00 0.00 O ATOM 242 CB ARG A 14 -8.321 -10.453 -3.475 1.00 0.00 C ATOM 243 CG ARG A 14 -8.953 -11.363 -4.533 1.00 0.00 C ATOM 244 CD ARG A 14 -9.250 -12.733 -3.920 1.00 0.00 C ATOM 245 NE ARG A 14 -10.454 -12.635 -3.049 1.00 0.00 N ATOM 246 CZ ARG A 14 -11.070 -13.718 -2.665 1.00 0.00 C ATOM 247 NH1 ARG A 14 -10.635 -14.887 -3.049 1.00 0.00 N ATOM 248 NH2 ARG A 14 -12.125 -13.633 -1.903 1.00 0.00 N ATOM 0 H ARG A 14 -6.526 -8.610 -4.994 1.00 0.00 H new ATOM 0 HA ARG A 14 -9.379 -8.723 -4.214 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -7.292 -10.759 -3.284 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -8.861 -10.544 -2.532 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -9.872 -10.915 -4.910 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -8.279 -11.472 -5.383 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -9.416 -13.468 -4.708 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -8.394 -13.077 -3.339 1.00 0.00 H new ATOM 0 HE ARG A 14 -10.797 -11.721 -2.753 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -9.813 -14.953 -3.649 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -11.117 -15.734 -2.749 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -12.468 -12.719 -1.607 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -12.607 -14.480 -1.603 1.00 0.00 H new ATOM 262 N PRO A 15 -8.145 -6.812 -2.924 1.00 0.00 N ATOM 263 CA PRO A 15 -7.703 -5.818 -1.905 1.00 0.00 C ATOM 264 C PRO A 15 -8.648 -5.780 -0.697 1.00 0.00 C ATOM 265 O PRO A 15 -9.431 -6.684 -0.485 1.00 0.00 O ATOM 266 CB PRO A 15 -7.749 -4.499 -2.679 1.00 0.00 C ATOM 267 CG PRO A 15 -8.876 -4.671 -3.653 1.00 0.00 C ATOM 268 CD PRO A 15 -8.948 -6.174 -3.984 1.00 0.00 C ATOM 0 HA PRO A 15 -6.723 -6.047 -1.487 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -7.926 -3.655 -2.013 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -6.807 -4.308 -3.193 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -9.816 -4.324 -3.223 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -8.702 -4.084 -4.555 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -9.976 -6.535 -3.978 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -8.542 -6.385 -4.973 1.00 0.00 H new ATOM 276 N ARG A 16 -8.582 -4.742 0.095 1.00 0.00 N ATOM 277 CA ARG A 16 -9.481 -4.651 1.286 1.00 0.00 C ATOM 278 C ARG A 16 -9.765 -3.180 1.604 1.00 0.00 C ATOM 279 O ARG A 16 -9.185 -2.284 1.024 1.00 0.00 O ATOM 280 CB ARG A 16 -8.807 -5.319 2.489 1.00 0.00 C ATOM 281 CG ARG A 16 -8.674 -6.823 2.226 1.00 0.00 C ATOM 282 CD ARG A 16 -8.327 -7.551 3.527 1.00 0.00 C ATOM 283 NE ARG A 16 -8.399 -9.023 3.305 1.00 0.00 N ATOM 284 CZ ARG A 16 -7.874 -9.842 4.175 1.00 0.00 C ATOM 285 NH1 ARG A 16 -7.290 -9.371 5.242 1.00 0.00 N ATOM 286 NH2 ARG A 16 -7.935 -11.130 3.979 1.00 0.00 N ATOM 0 H ARG A 16 -7.946 -3.954 -0.030 1.00 0.00 H new ATOM 0 HA ARG A 16 -10.421 -5.160 1.071 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -7.824 -4.880 2.660 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -9.394 -5.147 3.391 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -9.606 -7.213 1.818 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -7.900 -7.004 1.480 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -7.327 -7.271 3.858 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -9.018 -7.257 4.317 1.00 0.00 H new ATOM 0 HE ARG A 16 -8.859 -9.391 2.472 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -7.244 -8.364 5.396 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -6.879 -10.010 5.923 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -8.393 -11.498 3.145 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -7.524 -11.769 4.659 1.00 0.00 H new ATOM 300 N SER A 17 -10.665 -2.930 2.516 1.00 0.00 N ATOM 301 CA SER A 17 -11.006 -1.523 2.874 1.00 0.00 C ATOM 302 C SER A 17 -9.732 -0.698 3.061 1.00 0.00 C ATOM 303 O SER A 17 -8.660 -1.221 3.296 1.00 0.00 O ATOM 304 CB SER A 17 -11.812 -1.512 4.173 1.00 0.00 C ATOM 305 OG SER A 17 -12.982 -2.302 4.008 1.00 0.00 O ATOM 0 H SER A 17 -11.181 -3.643 3.031 1.00 0.00 H new ATOM 0 HA SER A 17 -11.595 -1.086 2.068 1.00 0.00 H new ATOM 0 HB2 SER A 17 -11.208 -1.903 4.992 1.00 0.00 H new ATOM 0 HB3 SER A 17 -12.084 -0.490 4.437 1.00 0.00 H new ATOM 0 HG SER A 17 -13.500 -2.298 4.840 1.00 0.00 H new ATOM 311 N LEU A 18 -9.844 0.596 2.964 1.00 0.00 N ATOM 312 CA LEU A 18 -8.648 1.460 3.141 1.00 0.00 C ATOM 313 C LEU A 18 -8.205 1.409 4.603 1.00 0.00 C ATOM 314 O LEU A 18 -7.039 1.555 4.911 1.00 0.00 O ATOM 315 CB LEU A 18 -8.999 2.896 2.747 1.00 0.00 C ATOM 316 CG LEU A 18 -9.776 2.895 1.425 1.00 0.00 C ATOM 317 CD1 LEU A 18 -9.896 4.329 0.907 1.00 0.00 C ATOM 318 CD2 LEU A 18 -9.038 2.038 0.387 1.00 0.00 C ATOM 0 H LEU A 18 -10.714 1.092 2.770 1.00 0.00 H new ATOM 0 HA LEU A 18 -7.835 1.106 2.507 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -9.596 3.362 3.530 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -8.089 3.488 2.645 1.00 0.00 H new ATOM 0 HG LEU A 18 -10.770 2.480 1.592 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -10.448 4.331 -0.033 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -10.425 4.938 1.640 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -8.900 4.741 0.744 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -9.595 2.041 -0.550 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -8.042 2.448 0.219 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -8.952 1.015 0.754 1.00 0.00 H new ATOM 330 N GLU A 19 -9.121 1.191 5.506 1.00 0.00 N ATOM 331 CA GLU A 19 -8.735 1.116 6.941 1.00 0.00 C ATOM 332 C GLU A 19 -7.778 -0.059 7.119 1.00 0.00 C ATOM 333 O GLU A 19 -6.900 -0.039 7.958 1.00 0.00 O ATOM 334 CB GLU A 19 -9.980 0.910 7.805 1.00 0.00 C ATOM 335 CG GLU A 19 -11.077 1.880 7.362 1.00 0.00 C ATOM 336 CD GLU A 19 -12.218 1.862 8.380 1.00 0.00 C ATOM 337 OE1 GLU A 19 -13.001 0.928 8.346 1.00 0.00 O ATOM 338 OE2 GLU A 19 -12.289 2.784 9.176 1.00 0.00 O ATOM 0 H GLU A 19 -10.114 1.062 5.313 1.00 0.00 H new ATOM 0 HA GLU A 19 -8.251 2.043 7.248 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -10.331 -0.118 7.715 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -9.738 1.074 8.855 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -10.671 2.888 7.273 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -11.450 1.598 6.377 1.00 0.00 H new ATOM 345 N THR A 20 -7.921 -1.073 6.315 1.00 0.00 N ATOM 346 CA THR A 20 -6.992 -2.223 6.425 1.00 0.00 C ATOM 347 C THR A 20 -5.618 -1.730 5.975 1.00 0.00 C ATOM 348 O THR A 20 -4.602 -2.070 6.547 1.00 0.00 O ATOM 349 CB THR A 20 -7.484 -3.370 5.527 1.00 0.00 C ATOM 350 OG1 THR A 20 -8.544 -4.054 6.177 1.00 0.00 O ATOM 351 CG2 THR A 20 -6.345 -4.352 5.245 1.00 0.00 C ATOM 0 H THR A 20 -8.636 -1.153 5.592 1.00 0.00 H new ATOM 0 HA THR A 20 -6.941 -2.601 7.446 1.00 0.00 H new ATOM 0 HB THR A 20 -7.834 -2.954 4.582 1.00 0.00 H new ATOM 0 HG1 THR A 20 -8.861 -4.785 5.606 1.00 0.00 H new ATOM 0 HG21 THR A 20 -6.709 -5.158 4.608 1.00 0.00 H new ATOM 0 HG22 THR A 20 -5.531 -3.830 4.741 1.00 0.00 H new ATOM 0 HG23 THR A 20 -5.982 -4.768 6.185 1.00 0.00 H new ATOM 359 N VAL A 21 -5.588 -0.903 4.964 1.00 0.00 N ATOM 360 CA VAL A 21 -4.286 -0.360 4.493 1.00 0.00 C ATOM 361 C VAL A 21 -3.701 0.528 5.596 1.00 0.00 C ATOM 362 O VAL A 21 -2.506 0.551 5.813 1.00 0.00 O ATOM 363 CB VAL A 21 -4.495 0.456 3.208 1.00 0.00 C ATOM 364 CG1 VAL A 21 -3.253 1.310 2.922 1.00 0.00 C ATOM 365 CG2 VAL A 21 -4.726 -0.498 2.034 1.00 0.00 C ATOM 0 H VAL A 21 -6.407 -0.582 4.447 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.597 -1.176 4.274 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.360 1.107 3.336 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.409 1.885 2.009 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.080 1.991 3.755 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.386 0.661 2.798 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.875 0.078 1.121 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.858 -1.147 1.916 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -5.610 -1.106 2.227 1.00 0.00 H new ATOM 375 N ARG A 22 -4.526 1.259 6.304 1.00 0.00 N ATOM 376 CA ARG A 22 -3.984 2.125 7.388 1.00 0.00 C ATOM 377 C ARG A 22 -3.121 1.265 8.310 1.00 0.00 C ATOM 378 O ARG A 22 -2.076 1.682 8.769 1.00 0.00 O ATOM 379 CB ARG A 22 -5.135 2.741 8.190 1.00 0.00 C ATOM 380 CG ARG A 22 -5.860 3.798 7.342 1.00 0.00 C ATOM 381 CD ARG A 22 -5.003 5.071 7.193 1.00 0.00 C ATOM 382 NE ARG A 22 -4.147 4.955 5.980 1.00 0.00 N ATOM 383 CZ ARG A 22 -3.573 6.017 5.488 1.00 0.00 C ATOM 384 NH1 ARG A 22 -3.755 7.179 6.055 1.00 0.00 N ATOM 385 NH2 ARG A 22 -2.818 5.918 4.428 1.00 0.00 N ATOM 0 H ARG A 22 -5.538 1.292 6.179 1.00 0.00 H new ATOM 0 HA ARG A 22 -3.388 2.929 6.956 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -5.836 1.963 8.493 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -4.750 3.196 9.103 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -6.083 3.388 6.357 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -6.814 4.050 7.806 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -5.646 5.948 7.115 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -4.381 5.209 8.078 1.00 0.00 H new ATOM 0 HE ARG A 22 -4.010 4.047 5.535 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -4.346 7.256 6.883 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -3.306 8.010 5.670 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -2.677 5.010 3.985 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -2.369 6.749 4.043 1.00 0.00 H new ATOM 399 N ARG A 23 -3.543 0.057 8.568 1.00 0.00 N ATOM 400 CA ARG A 23 -2.742 -0.841 9.439 1.00 0.00 C ATOM 401 C ARG A 23 -1.448 -1.191 8.711 1.00 0.00 C ATOM 402 O ARG A 23 -0.387 -1.254 9.299 1.00 0.00 O ATOM 403 CB ARG A 23 -3.537 -2.117 9.728 1.00 0.00 C ATOM 404 CG ARG A 23 -4.861 -1.749 10.401 1.00 0.00 C ATOM 405 CD ARG A 23 -5.663 -3.020 10.686 1.00 0.00 C ATOM 406 NE ARG A 23 -6.814 -2.692 11.574 1.00 0.00 N ATOM 407 CZ ARG A 23 -7.795 -3.540 11.709 1.00 0.00 C ATOM 408 NH1 ARG A 23 -7.768 -4.677 11.069 1.00 0.00 N ATOM 409 NH2 ARG A 23 -8.805 -3.252 12.485 1.00 0.00 N ATOM 0 H ARG A 23 -4.410 -0.345 8.211 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.515 -0.346 10.383 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.726 -2.659 8.801 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -2.960 -2.780 10.373 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -4.671 -1.211 11.330 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.434 -1.082 9.758 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -6.022 -3.453 9.752 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -5.026 -3.767 11.160 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.834 -1.804 12.076 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.979 -4.902 10.463 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -8.536 -5.340 11.175 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.826 -2.364 12.986 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -9.572 -3.916 12.591 1.00 0.00 H new ATOM 423 N TRP A 24 -1.532 -1.418 7.426 1.00 0.00 N ATOM 424 CA TRP A 24 -0.311 -1.761 6.653 1.00 0.00 C ATOM 425 C TRP A 24 0.717 -0.645 6.820 1.00 0.00 C ATOM 426 O TRP A 24 1.858 -0.878 7.166 1.00 0.00 O ATOM 427 CB TRP A 24 -0.653 -1.909 5.169 1.00 0.00 C ATOM 428 CG TRP A 24 -1.673 -2.989 4.962 1.00 0.00 C ATOM 429 CD1 TRP A 24 -2.211 -3.777 5.927 1.00 0.00 C ATOM 430 CD2 TRP A 24 -2.282 -3.408 3.710 1.00 0.00 C ATOM 431 NE1 TRP A 24 -3.110 -4.650 5.339 1.00 0.00 N ATOM 432 CE2 TRP A 24 -3.189 -4.460 3.973 1.00 0.00 C ATOM 433 CE3 TRP A 24 -2.135 -2.975 2.383 1.00 0.00 C ATOM 434 CZ2 TRP A 24 -3.924 -5.063 2.950 1.00 0.00 C ATOM 435 CZ3 TRP A 24 -2.872 -3.579 1.350 1.00 0.00 C ATOM 436 CH2 TRP A 24 -3.765 -4.621 1.634 1.00 0.00 C ATOM 0 H TRP A 24 -2.394 -1.380 6.883 1.00 0.00 H new ATOM 0 HA TRP A 24 0.094 -2.703 7.023 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -1.035 -0.964 4.783 1.00 0.00 H new ATOM 0 HB3 TRP A 24 0.250 -2.142 4.605 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -1.976 -3.731 6.980 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -3.648 -5.348 5.852 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -1.450 -2.172 2.154 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -4.611 -5.866 3.175 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -2.750 -3.238 0.332 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -4.330 -5.082 0.837 1.00 0.00 H new ATOM 447 N VAL A 25 0.318 0.572 6.574 1.00 0.00 N ATOM 448 CA VAL A 25 1.266 1.712 6.714 1.00 0.00 C ATOM 449 C VAL A 25 1.829 1.731 8.134 1.00 0.00 C ATOM 450 O VAL A 25 2.925 2.198 8.372 1.00 0.00 O ATOM 451 CB VAL A 25 0.525 3.025 6.449 1.00 0.00 C ATOM 452 CG1 VAL A 25 1.501 4.198 6.579 1.00 0.00 C ATOM 453 CG2 VAL A 25 -0.067 3.007 5.036 1.00 0.00 C ATOM 0 H VAL A 25 -0.625 0.826 6.282 1.00 0.00 H new ATOM 0 HA VAL A 25 2.080 1.599 5.997 1.00 0.00 H new ATOM 0 HB VAL A 25 -0.279 3.138 7.176 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.973 5.133 6.390 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.919 4.214 7.586 1.00 0.00 H new ATOM 0 HG13 VAL A 25 2.307 4.083 5.854 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -0.594 3.943 4.850 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.735 2.891 4.307 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.764 2.174 4.944 1.00 0.00 H new ATOM 463 N ARG A 26 1.090 1.225 9.084 1.00 0.00 N ATOM 464 CA ARG A 26 1.588 1.215 10.489 1.00 0.00 C ATOM 465 C ARG A 26 2.539 0.034 10.683 1.00 0.00 C ATOM 466 O ARG A 26 3.572 0.152 11.313 1.00 0.00 O ATOM 467 CB ARG A 26 0.405 1.086 11.452 1.00 0.00 C ATOM 468 CG ARG A 26 0.858 1.456 12.866 1.00 0.00 C ATOM 469 CD ARG A 26 -0.334 1.403 13.824 1.00 0.00 C ATOM 470 NE ARG A 26 -0.008 2.168 15.061 1.00 0.00 N ATOM 471 CZ ARG A 26 -0.958 2.509 15.888 1.00 0.00 C ATOM 472 NH1 ARG A 26 -2.195 2.175 15.639 1.00 0.00 N ATOM 473 NH2 ARG A 26 -0.670 3.185 16.967 1.00 0.00 N ATOM 0 H ARG A 26 0.164 0.819 8.948 1.00 0.00 H new ATOM 0 HA ARG A 26 2.118 2.145 10.693 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -0.408 1.739 11.136 1.00 0.00 H new ATOM 0 HB3 ARG A 26 0.019 0.067 11.437 1.00 0.00 H new ATOM 0 HG2 ARG A 26 1.635 0.769 13.200 1.00 0.00 H new ATOM 0 HG3 ARG A 26 1.294 2.455 12.868 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -1.218 1.823 13.345 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -0.568 0.368 14.074 1.00 0.00 H new ATOM 0 HE ARG A 26 0.959 2.425 15.261 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -2.421 1.646 14.796 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -2.936 2.443 16.287 1.00 0.00 H new ATOM 0 HH21 ARG A 26 0.296 3.446 17.163 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -1.411 3.452 17.614 1.00 0.00 H new ATOM 487 N GLU A 27 2.203 -1.105 10.144 1.00 0.00 N ATOM 488 CA GLU A 27 3.092 -2.290 10.295 1.00 0.00 C ATOM 489 C GLU A 27 4.262 -2.167 9.319 1.00 0.00 C ATOM 490 O GLU A 27 5.035 -3.085 9.138 1.00 0.00 O ATOM 491 CB GLU A 27 2.305 -3.566 9.988 1.00 0.00 C ATOM 492 CG GLU A 27 1.215 -3.762 11.043 1.00 0.00 C ATOM 493 CD GLU A 27 1.862 -4.092 12.390 1.00 0.00 C ATOM 494 OE1 GLU A 27 2.868 -4.781 12.388 1.00 0.00 O ATOM 495 OE2 GLU A 27 1.340 -3.649 13.399 1.00 0.00 O ATOM 0 H GLU A 27 1.352 -1.266 9.606 1.00 0.00 H new ATOM 0 HA GLU A 27 3.468 -2.336 11.317 1.00 0.00 H new ATOM 0 HB2 GLU A 27 1.858 -3.500 8.996 1.00 0.00 H new ATOM 0 HB3 GLU A 27 2.975 -4.426 9.979 1.00 0.00 H new ATOM 0 HG2 GLU A 27 0.611 -2.859 11.129 1.00 0.00 H new ATOM 0 HG3 GLU A 27 0.544 -4.567 10.743 1.00 0.00 H new ATOM 502 N SER A 28 4.396 -1.031 8.689 1.00 0.00 N ATOM 503 CA SER A 28 5.512 -0.835 7.723 1.00 0.00 C ATOM 504 C SER A 28 5.477 -1.935 6.660 1.00 0.00 C ATOM 505 O SER A 28 6.499 -2.454 6.258 1.00 0.00 O ATOM 506 CB SER A 28 6.845 -0.890 8.467 1.00 0.00 C ATOM 507 OG SER A 28 7.881 -0.437 7.606 1.00 0.00 O ATOM 0 H SER A 28 3.777 -0.228 8.803 1.00 0.00 H new ATOM 0 HA SER A 28 5.402 0.136 7.240 1.00 0.00 H new ATOM 0 HB2 SER A 28 6.802 -0.268 9.361 1.00 0.00 H new ATOM 0 HB3 SER A 28 7.049 -1.909 8.796 1.00 0.00 H new ATOM 0 HG SER A 28 7.893 -0.983 6.793 1.00 0.00 H new ATOM 513 N ARG A 29 4.309 -2.290 6.195 1.00 0.00 N ATOM 514 CA ARG A 29 4.208 -3.353 5.150 1.00 0.00 C ATOM 515 C ARG A 29 4.302 -2.705 3.768 1.00 0.00 C ATOM 516 O ARG A 29 4.664 -3.338 2.797 1.00 0.00 O ATOM 517 CB ARG A 29 2.870 -4.080 5.289 1.00 0.00 C ATOM 518 CG ARG A 29 2.931 -5.031 6.488 1.00 0.00 C ATOM 519 CD ARG A 29 1.559 -5.673 6.704 1.00 0.00 C ATOM 520 NE ARG A 29 1.618 -6.583 7.882 1.00 0.00 N ATOM 521 CZ ARG A 29 0.514 -7.010 8.433 1.00 0.00 C ATOM 522 NH1 ARG A 29 -0.639 -6.646 7.945 1.00 0.00 N ATOM 523 NH2 ARG A 29 0.564 -7.801 9.470 1.00 0.00 N ATOM 0 H ARG A 29 3.419 -1.890 6.493 1.00 0.00 H new ATOM 0 HA ARG A 29 5.019 -4.070 5.273 1.00 0.00 H new ATOM 0 HB2 ARG A 29 2.064 -3.359 5.423 1.00 0.00 H new ATOM 0 HB3 ARG A 29 2.650 -4.638 4.379 1.00 0.00 H new ATOM 0 HG2 ARG A 29 3.682 -5.802 6.315 1.00 0.00 H new ATOM 0 HG3 ARG A 29 3.234 -4.486 7.382 1.00 0.00 H new ATOM 0 HD2 ARG A 29 0.806 -4.902 6.864 1.00 0.00 H new ATOM 0 HD3 ARG A 29 1.262 -6.230 5.815 1.00 0.00 H new ATOM 0 HE ARG A 29 2.521 -6.872 8.258 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -0.678 -6.029 7.134 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -1.502 -6.979 8.374 1.00 0.00 H new ATOM 0 HH21 ARG A 29 1.466 -8.086 9.851 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -0.299 -8.134 9.900 1.00 0.00 H new ATOM 537 N ILE A 30 3.988 -1.442 3.676 1.00 0.00 N ATOM 538 CA ILE A 30 4.071 -0.747 2.360 1.00 0.00 C ATOM 539 C ILE A 30 5.542 -0.539 2.006 1.00 0.00 C ATOM 540 O ILE A 30 6.323 -0.090 2.824 1.00 0.00 O ATOM 541 CB ILE A 30 3.387 0.620 2.455 1.00 0.00 C ATOM 542 CG1 ILE A 30 1.976 0.460 3.037 1.00 0.00 C ATOM 543 CG2 ILE A 30 3.302 1.247 1.062 1.00 0.00 C ATOM 544 CD1 ILE A 30 1.185 -0.580 2.238 1.00 0.00 C ATOM 0 H ILE A 30 3.678 -0.861 4.455 1.00 0.00 H new ATOM 0 HA ILE A 30 3.578 -1.349 1.597 1.00 0.00 H new ATOM 0 HB ILE A 30 3.970 1.268 3.110 1.00 0.00 H new ATOM 0 HG12 ILE A 30 2.039 0.155 4.082 1.00 0.00 H new ATOM 0 HG13 ILE A 30 1.456 1.418 3.015 1.00 0.00 H new ATOM 0 HG21 ILE A 30 2.815 2.220 1.130 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.306 1.371 0.657 1.00 0.00 H new ATOM 0 HG23 ILE A 30 2.724 0.597 0.405 1.00 0.00 H new ATOM 0 HD11 ILE A 30 0.186 -0.683 2.663 1.00 0.00 H new ATOM 0 HD12 ILE A 30 1.106 -0.258 1.200 1.00 0.00 H new ATOM 0 HD13 ILE A 30 1.698 -1.540 2.282 1.00 0.00 H new ATOM 556 N PHE A 31 5.941 -0.860 0.800 1.00 0.00 N ATOM 557 CA PHE A 31 7.379 -0.671 0.424 1.00 0.00 C ATOM 558 C PHE A 31 7.499 -0.385 -1.092 1.00 0.00 C ATOM 559 O PHE A 31 7.050 -1.183 -1.889 1.00 0.00 O ATOM 560 CB PHE A 31 8.145 -1.956 0.747 1.00 0.00 C ATOM 561 CG PHE A 31 9.627 -1.706 0.607 1.00 0.00 C ATOM 562 CD1 PHE A 31 10.253 -1.887 -0.632 1.00 0.00 C ATOM 563 CD2 PHE A 31 10.376 -1.293 1.716 1.00 0.00 C ATOM 564 CE1 PHE A 31 11.628 -1.655 -0.763 1.00 0.00 C ATOM 565 CE2 PHE A 31 11.749 -1.060 1.585 1.00 0.00 C ATOM 566 CZ PHE A 31 12.376 -1.241 0.346 1.00 0.00 C ATOM 0 H PHE A 31 5.343 -1.240 0.067 1.00 0.00 H new ATOM 0 HA PHE A 31 7.790 0.170 0.982 1.00 0.00 H new ATOM 0 HB2 PHE A 31 7.915 -2.284 1.761 1.00 0.00 H new ATOM 0 HB3 PHE A 31 7.835 -2.756 0.075 1.00 0.00 H new ATOM 0 HD1 PHE A 31 9.675 -2.206 -1.487 1.00 0.00 H new ATOM 0 HD2 PHE A 31 9.894 -1.154 2.672 1.00 0.00 H new ATOM 0 HE1 PHE A 31 12.111 -1.795 -1.719 1.00 0.00 H new ATOM 0 HE2 PHE A 31 12.326 -0.740 2.440 1.00 0.00 H new ATOM 0 HZ PHE A 31 13.436 -1.061 0.246 1.00 0.00 H new ATOM 576 N PRO A 32 8.104 0.722 -1.518 1.00 0.00 N ATOM 577 CA PRO A 32 8.700 1.784 -0.633 1.00 0.00 C ATOM 578 C PRO A 32 7.599 2.620 0.057 1.00 0.00 C ATOM 579 O PRO A 32 6.590 2.916 -0.551 1.00 0.00 O ATOM 580 CB PRO A 32 9.497 2.660 -1.614 1.00 0.00 C ATOM 581 CG PRO A 32 8.792 2.504 -2.917 1.00 0.00 C ATOM 582 CD PRO A 32 8.281 1.064 -2.942 1.00 0.00 C ATOM 0 HA PRO A 32 9.308 1.367 0.170 1.00 0.00 H new ATOM 0 HB2 PRO A 32 9.511 3.702 -1.293 1.00 0.00 H new ATOM 0 HB3 PRO A 32 10.535 2.334 -1.683 1.00 0.00 H new ATOM 0 HG2 PRO A 32 7.969 3.213 -3.004 1.00 0.00 H new ATOM 0 HG3 PRO A 32 9.466 2.695 -3.752 1.00 0.00 H new ATOM 0 HD2 PRO A 32 7.343 0.983 -3.491 1.00 0.00 H new ATOM 0 HD3 PRO A 32 8.993 0.396 -3.427 1.00 0.00 H new ATOM 590 N PRO A 33 7.773 3.009 1.303 1.00 0.00 N ATOM 591 CA PRO A 33 6.750 3.826 2.019 1.00 0.00 C ATOM 592 C PRO A 33 6.158 4.924 1.113 1.00 0.00 C ATOM 593 O PRO A 33 6.795 5.357 0.174 1.00 0.00 O ATOM 594 CB PRO A 33 7.540 4.444 3.178 1.00 0.00 C ATOM 595 CG PRO A 33 8.619 3.450 3.483 1.00 0.00 C ATOM 596 CD PRO A 33 8.938 2.725 2.164 1.00 0.00 C ATOM 0 HA PRO A 33 5.896 3.232 2.344 1.00 0.00 H new ATOM 0 HB2 PRO A 33 7.960 5.410 2.899 1.00 0.00 H new ATOM 0 HB3 PRO A 33 6.902 4.613 4.045 1.00 0.00 H new ATOM 0 HG2 PRO A 33 9.505 3.949 3.874 1.00 0.00 H new ATOM 0 HG3 PRO A 33 8.289 2.742 4.244 1.00 0.00 H new ATOM 0 HD2 PRO A 33 9.862 3.096 1.719 1.00 0.00 H new ATOM 0 HD3 PRO A 33 9.067 1.654 2.319 1.00 0.00 H new ATOM 604 N PRO A 34 4.954 5.376 1.385 1.00 0.00 N ATOM 605 CA PRO A 34 4.298 6.441 0.567 1.00 0.00 C ATOM 606 C PRO A 34 4.848 7.832 0.896 1.00 0.00 C ATOM 607 O PRO A 34 5.430 8.050 1.940 1.00 0.00 O ATOM 608 CB PRO A 34 2.822 6.336 0.969 1.00 0.00 C ATOM 609 CG PRO A 34 2.857 5.855 2.385 1.00 0.00 C ATOM 610 CD PRO A 34 4.081 4.934 2.492 1.00 0.00 C ATOM 0 HA PRO A 34 4.470 6.308 -0.501 1.00 0.00 H new ATOM 0 HB2 PRO A 34 2.319 7.299 0.889 1.00 0.00 H new ATOM 0 HB3 PRO A 34 2.283 5.640 0.326 1.00 0.00 H new ATOM 0 HG2 PRO A 34 2.937 6.692 3.079 1.00 0.00 H new ATOM 0 HG3 PRO A 34 1.942 5.318 2.637 1.00 0.00 H new ATOM 0 HD2 PRO A 34 4.576 5.038 3.457 1.00 0.00 H new ATOM 0 HD3 PRO A 34 3.803 3.885 2.387 1.00 0.00 H new ATOM 618 N VAL A 35 4.658 8.779 0.020 1.00 0.00 N ATOM 619 CA VAL A 35 5.161 10.154 0.299 1.00 0.00 C ATOM 620 C VAL A 35 4.253 10.821 1.330 1.00 0.00 C ATOM 621 O VAL A 35 3.059 10.947 1.131 1.00 0.00 O ATOM 622 CB VAL A 35 5.167 10.988 -0.987 1.00 0.00 C ATOM 623 CG1 VAL A 35 3.772 10.981 -1.623 1.00 0.00 C ATOM 624 CG2 VAL A 35 5.564 12.432 -0.650 1.00 0.00 C ATOM 0 H VAL A 35 4.179 8.662 -0.873 1.00 0.00 H new ATOM 0 HA VAL A 35 6.179 10.090 0.684 1.00 0.00 H new ATOM 0 HB VAL A 35 5.882 10.560 -1.690 1.00 0.00 H new ATOM 0 HG11 VAL A 35 3.785 11.576 -2.536 1.00 0.00 H new ATOM 0 HG12 VAL A 35 3.486 9.957 -1.862 1.00 0.00 H new ATOM 0 HG13 VAL A 35 3.051 11.405 -0.924 1.00 0.00 H new ATOM 0 HG21 VAL A 35 5.570 13.030 -1.561 1.00 0.00 H new ATOM 0 HG22 VAL A 35 4.846 12.852 0.055 1.00 0.00 H new ATOM 0 HG23 VAL A 35 6.558 12.441 -0.204 1.00 0.00 H new ATOM 634 N LYS A 36 4.810 11.252 2.429 1.00 0.00 N ATOM 635 CA LYS A 36 3.996 11.913 3.474 1.00 0.00 C ATOM 636 C LYS A 36 3.729 13.360 3.064 1.00 0.00 C ATOM 637 O LYS A 36 4.374 14.275 3.534 1.00 0.00 O ATOM 638 CB LYS A 36 4.769 11.893 4.794 1.00 0.00 C ATOM 639 CG LYS A 36 5.073 10.437 5.228 1.00 0.00 C ATOM 640 CD LYS A 36 6.456 9.998 4.714 1.00 0.00 C ATOM 641 CE LYS A 36 6.824 8.639 5.320 1.00 0.00 C ATOM 642 NZ LYS A 36 8.277 8.380 5.110 1.00 0.00 N ATOM 0 H LYS A 36 5.804 11.171 2.644 1.00 0.00 H new ATOM 0 HA LYS A 36 3.048 11.388 3.594 1.00 0.00 H new ATOM 0 HB2 LYS A 36 5.701 12.447 4.684 1.00 0.00 H new ATOM 0 HB3 LYS A 36 4.189 12.395 5.568 1.00 0.00 H new ATOM 0 HG2 LYS A 36 5.042 10.361 6.315 1.00 0.00 H new ATOM 0 HG3 LYS A 36 4.305 9.768 4.840 1.00 0.00 H new ATOM 0 HD2 LYS A 36 6.446 9.931 3.626 1.00 0.00 H new ATOM 0 HD3 LYS A 36 7.207 10.742 4.981 1.00 0.00 H new ATOM 0 HE2 LYS A 36 6.592 8.628 6.385 1.00 0.00 H new ATOM 0 HE3 LYS A 36 6.232 7.850 4.857 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 8.528 7.458 5.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 8.485 8.373 4.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 8.833 9.128 5.572 1.00 0.00 H new ATOM 656 N ASP A 37 2.792 13.575 2.184 1.00 0.00 N ATOM 657 CA ASP A 37 2.495 14.969 1.743 1.00 0.00 C ATOM 658 C ASP A 37 1.923 15.766 2.924 1.00 0.00 C ATOM 659 O ASP A 37 0.781 16.182 2.920 1.00 0.00 O ATOM 660 CB ASP A 37 1.491 14.940 0.577 1.00 0.00 C ATOM 661 CG ASP A 37 1.683 13.657 -0.229 1.00 0.00 C ATOM 662 OD1 ASP A 37 1.505 12.593 0.340 1.00 0.00 O ATOM 663 OD2 ASP A 37 2.003 13.759 -1.403 1.00 0.00 O ATOM 0 H ASP A 37 2.220 12.850 1.751 1.00 0.00 H new ATOM 0 HA ASP A 37 3.411 15.451 1.402 1.00 0.00 H new ATOM 0 HB2 ASP A 37 0.472 14.993 0.959 1.00 0.00 H new ATOM 0 HB3 ASP A 37 1.636 15.810 -0.064 1.00 0.00 H new ATOM 668 N GLY A 38 2.717 15.984 3.934 1.00 0.00 N ATOM 669 CA GLY A 38 2.237 16.750 5.115 1.00 0.00 C ATOM 670 C GLY A 38 1.270 15.889 5.925 1.00 0.00 C ATOM 671 O GLY A 38 1.524 15.563 7.067 1.00 0.00 O ATOM 0 H GLY A 38 3.683 15.662 3.992 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.082 17.048 5.736 1.00 0.00 H new ATOM 0 HA3 GLY A 38 1.741 17.665 4.791 1.00 0.00 H new ATOM 675 N ARG A 39 0.153 15.530 5.342 1.00 0.00 N ATOM 676 CA ARG A 39 -0.861 14.696 6.071 1.00 0.00 C ATOM 677 C ARG A 39 -1.364 13.566 5.167 1.00 0.00 C ATOM 678 O ARG A 39 -1.846 12.555 5.639 1.00 0.00 O ATOM 679 CB ARG A 39 -2.062 15.568 6.466 1.00 0.00 C ATOM 680 CG ARG A 39 -1.632 16.699 7.419 1.00 0.00 C ATOM 681 CD ARG A 39 -1.613 16.196 8.868 1.00 0.00 C ATOM 682 NE ARG A 39 -3.003 15.879 9.299 1.00 0.00 N ATOM 683 CZ ARG A 39 -3.209 15.166 10.373 1.00 0.00 C ATOM 684 NH1 ARG A 39 -2.195 14.721 11.066 1.00 0.00 N ATOM 685 NH2 ARG A 39 -4.428 14.896 10.753 1.00 0.00 N ATOM 0 H ARG A 39 -0.104 15.779 4.387 1.00 0.00 H new ATOM 0 HA ARG A 39 -0.389 14.277 6.960 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -2.517 15.994 5.572 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -2.821 14.951 6.947 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -0.643 17.062 7.140 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -2.318 17.541 7.328 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -0.984 15.309 8.949 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -1.181 16.954 9.522 1.00 0.00 H new ATOM 0 HE ARG A 39 -3.795 16.220 8.754 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -1.242 14.931 10.768 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -2.356 14.164 11.905 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -5.220 15.242 10.211 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -4.589 14.339 11.592 1.00 0.00 H new ATOM 699 N GLU A 40 -1.278 13.727 3.873 1.00 0.00 N ATOM 700 CA GLU A 40 -1.778 12.659 2.952 1.00 0.00 C ATOM 701 C GLU A 40 -0.678 11.633 2.674 1.00 0.00 C ATOM 702 O GLU A 40 0.435 11.738 3.150 1.00 0.00 O ATOM 703 CB GLU A 40 -2.238 13.299 1.624 1.00 0.00 C ATOM 704 CG GLU A 40 -3.727 13.642 1.697 1.00 0.00 C ATOM 705 CD GLU A 40 -3.987 14.552 2.900 1.00 0.00 C ATOM 706 OE1 GLU A 40 -3.880 15.756 2.740 1.00 0.00 O ATOM 707 OE2 GLU A 40 -4.289 14.028 3.959 1.00 0.00 O ATOM 0 H GLU A 40 -0.885 14.548 3.413 1.00 0.00 H new ATOM 0 HA GLU A 40 -2.618 12.150 3.426 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -1.658 14.200 1.425 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -2.054 12.613 0.797 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -4.042 14.138 0.779 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -4.317 12.729 1.785 1.00 0.00 H new ATOM 714 N TYR A 41 -1.007 10.639 1.893 1.00 0.00 N ATOM 715 CA TYR A 41 -0.024 9.575 1.545 1.00 0.00 C ATOM 716 C TYR A 41 -0.298 9.111 0.113 1.00 0.00 C ATOM 717 O TYR A 41 -1.270 8.430 -0.147 1.00 0.00 O ATOM 718 CB TYR A 41 -0.212 8.394 2.503 1.00 0.00 C ATOM 719 CG TYR A 41 -0.048 8.871 3.927 1.00 0.00 C ATOM 720 CD1 TYR A 41 1.205 9.307 4.372 1.00 0.00 C ATOM 721 CD2 TYR A 41 -1.143 8.878 4.800 1.00 0.00 C ATOM 722 CE1 TYR A 41 1.364 9.752 5.688 1.00 0.00 C ATOM 723 CE2 TYR A 41 -0.983 9.323 6.118 1.00 0.00 C ATOM 724 CZ TYR A 41 0.270 9.760 6.563 1.00 0.00 C ATOM 725 OH TYR A 41 0.428 10.198 7.862 1.00 0.00 O ATOM 0 H TYR A 41 -1.930 10.519 1.476 1.00 0.00 H new ATOM 0 HA TYR A 41 0.994 9.956 1.627 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -1.200 7.955 2.367 1.00 0.00 H new ATOM 0 HB3 TYR A 41 0.517 7.614 2.283 1.00 0.00 H new ATOM 0 HD1 TYR A 41 2.049 9.300 3.699 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -2.110 8.541 4.457 1.00 0.00 H new ATOM 0 HE1 TYR A 41 2.331 10.090 6.030 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -1.827 9.329 6.792 1.00 0.00 H new ATOM 0 HH TYR A 41 -0.429 10.139 8.333 1.00 0.00 H new ATOM 735 N LEU A 42 0.544 9.472 -0.823 1.00 0.00 N ATOM 736 CA LEU A 42 0.313 9.044 -2.239 1.00 0.00 C ATOM 737 C LEU A 42 1.091 7.759 -2.519 1.00 0.00 C ATOM 738 O LEU A 42 2.256 7.640 -2.193 1.00 0.00 O ATOM 739 CB LEU A 42 0.771 10.145 -3.203 1.00 0.00 C ATOM 740 CG LEU A 42 0.343 11.508 -2.660 1.00 0.00 C ATOM 741 CD1 LEU A 42 0.695 12.596 -3.675 1.00 0.00 C ATOM 742 CD2 LEU A 42 -1.168 11.508 -2.413 1.00 0.00 C ATOM 0 H LEU A 42 1.377 10.041 -0.671 1.00 0.00 H new ATOM 0 HA LEU A 42 -0.752 8.864 -2.387 1.00 0.00 H new ATOM 0 HB2 LEU A 42 1.854 10.112 -3.321 1.00 0.00 H new ATOM 0 HB3 LEU A 42 0.338 9.982 -4.190 1.00 0.00 H new ATOM 0 HG LEU A 42 0.864 11.705 -1.723 1.00 0.00 H new ATOM 0 HD11 LEU A 42 0.390 13.568 -3.287 1.00 0.00 H new ATOM 0 HD12 LEU A 42 1.771 12.597 -3.849 1.00 0.00 H new ATOM 0 HD13 LEU A 42 0.176 12.400 -4.613 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -1.473 12.480 -2.026 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -1.690 11.310 -3.349 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -1.418 10.734 -1.688 1.00 0.00 H new ATOM 754 N PHE A 43 0.447 6.796 -3.123 1.00 0.00 N ATOM 755 CA PHE A 43 1.126 5.505 -3.436 1.00 0.00 C ATOM 756 C PHE A 43 1.698 5.571 -4.855 1.00 0.00 C ATOM 757 O PHE A 43 0.981 5.473 -5.829 1.00 0.00 O ATOM 758 CB PHE A 43 0.098 4.370 -3.338 1.00 0.00 C ATOM 759 CG PHE A 43 -0.120 4.012 -1.883 1.00 0.00 C ATOM 760 CD1 PHE A 43 -0.853 4.872 -1.051 1.00 0.00 C ATOM 761 CD2 PHE A 43 0.429 2.834 -1.361 1.00 0.00 C ATOM 762 CE1 PHE A 43 -1.032 4.550 0.298 1.00 0.00 C ATOM 763 CE2 PHE A 43 0.241 2.513 -0.012 1.00 0.00 C ATOM 764 CZ PHE A 43 -0.488 3.371 0.817 1.00 0.00 C ATOM 0 H PHE A 43 -0.529 6.849 -3.415 1.00 0.00 H new ATOM 0 HA PHE A 43 1.937 5.323 -2.731 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -0.844 4.677 -3.793 1.00 0.00 H new ATOM 0 HB3 PHE A 43 0.449 3.498 -3.890 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -1.278 5.780 -1.452 1.00 0.00 H new ATOM 0 HD2 PHE A 43 0.997 2.174 -1.999 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -1.592 5.214 0.941 1.00 0.00 H new ATOM 0 HE2 PHE A 43 0.659 1.602 0.389 1.00 0.00 H new ATOM 0 HZ PHE A 43 -0.631 3.123 1.858 1.00 0.00 H new ATOM 774 N HIS A 44 2.987 5.744 -4.975 1.00 0.00 N ATOM 775 CA HIS A 44 3.618 5.826 -6.324 1.00 0.00 C ATOM 776 C HIS A 44 3.178 4.634 -7.179 1.00 0.00 C ATOM 777 O HIS A 44 2.087 4.609 -7.715 1.00 0.00 O ATOM 778 CB HIS A 44 5.141 5.812 -6.167 1.00 0.00 C ATOM 779 CG HIS A 44 5.793 5.784 -7.522 1.00 0.00 C ATOM 780 ND1 HIS A 44 7.039 5.216 -7.730 1.00 0.00 N ATOM 781 CD2 HIS A 44 5.387 6.255 -8.745 1.00 0.00 C ATOM 782 CE1 HIS A 44 7.337 5.357 -9.033 1.00 0.00 C ATOM 783 NE2 HIS A 44 6.364 5.984 -9.700 1.00 0.00 N ATOM 0 H HIS A 44 3.634 5.833 -4.191 1.00 0.00 H new ATOM 0 HA HIS A 44 3.307 6.748 -6.815 1.00 0.00 H new ATOM 0 HB2 HIS A 44 5.467 6.693 -5.615 1.00 0.00 H new ATOM 0 HB3 HIS A 44 5.448 4.941 -5.588 1.00 0.00 H new ATOM 0 HD2 HIS A 44 4.452 6.759 -8.938 1.00 0.00 H new ATOM 0 HE1 HIS A 44 8.252 5.006 -9.486 1.00 0.00 H new ATOM 0 HE2 HIS A 44 6.341 6.214 -10.693 1.00 0.00 H new ATOM 791 N GLU A 45 4.021 3.648 -7.317 1.00 0.00 N ATOM 792 CA GLU A 45 3.657 2.457 -8.140 1.00 0.00 C ATOM 793 C GLU A 45 4.420 1.237 -7.624 1.00 0.00 C ATOM 794 O GLU A 45 3.869 0.164 -7.476 1.00 0.00 O ATOM 795 CB GLU A 45 4.036 2.711 -9.601 1.00 0.00 C ATOM 796 CG GLU A 45 3.641 1.500 -10.449 1.00 0.00 C ATOM 797 CD GLU A 45 3.902 1.803 -11.926 1.00 0.00 C ATOM 798 OE1 GLU A 45 4.891 2.457 -12.210 1.00 0.00 O ATOM 799 OE2 GLU A 45 3.110 1.371 -12.747 1.00 0.00 O ATOM 0 H GLU A 45 4.949 3.614 -6.895 1.00 0.00 H new ATOM 0 HA GLU A 45 2.584 2.278 -8.069 1.00 0.00 H new ATOM 0 HB2 GLU A 45 3.532 3.605 -9.968 1.00 0.00 H new ATOM 0 HB3 GLU A 45 5.108 2.892 -9.684 1.00 0.00 H new ATOM 0 HG2 GLU A 45 4.212 0.625 -10.140 1.00 0.00 H new ATOM 0 HG3 GLU A 45 2.588 1.264 -10.296 1.00 0.00 H new ATOM 806 N SER A 46 5.685 1.392 -7.352 1.00 0.00 N ATOM 807 CA SER A 46 6.487 0.242 -6.849 1.00 0.00 C ATOM 808 C SER A 46 6.036 -0.119 -5.432 1.00 0.00 C ATOM 809 O SER A 46 6.690 -0.873 -4.738 1.00 0.00 O ATOM 810 CB SER A 46 7.967 0.621 -6.830 1.00 0.00 C ATOM 811 OG SER A 46 8.702 -0.387 -6.148 1.00 0.00 O ATOM 0 H SER A 46 6.199 2.267 -7.456 1.00 0.00 H new ATOM 0 HA SER A 46 6.339 -0.615 -7.506 1.00 0.00 H new ATOM 0 HB2 SER A 46 8.339 0.732 -7.849 1.00 0.00 H new ATOM 0 HB3 SER A 46 8.101 1.583 -6.335 1.00 0.00 H new ATOM 0 HG SER A 46 8.085 -0.958 -5.645 1.00 0.00 H new ATOM 817 N ALA A 47 4.922 0.406 -4.996 1.00 0.00 N ATOM 818 CA ALA A 47 4.440 0.081 -3.631 1.00 0.00 C ATOM 819 C ALA A 47 3.819 -1.313 -3.648 1.00 0.00 C ATOM 820 O ALA A 47 3.043 -1.651 -4.518 1.00 0.00 O ATOM 821 CB ALA A 47 3.396 1.119 -3.198 1.00 0.00 C ATOM 0 H ALA A 47 4.329 1.044 -5.528 1.00 0.00 H new ATOM 0 HA ALA A 47 5.270 0.101 -2.925 1.00 0.00 H new ATOM 0 HB1 ALA A 47 3.041 0.881 -2.195 1.00 0.00 H new ATOM 0 HB2 ALA A 47 3.848 2.111 -3.198 1.00 0.00 H new ATOM 0 HB3 ALA A 47 2.557 1.103 -3.893 1.00 0.00 H new ATOM 827 N VAL A 48 4.162 -2.126 -2.691 1.00 0.00 N ATOM 828 CA VAL A 48 3.603 -3.505 -2.639 1.00 0.00 C ATOM 829 C VAL A 48 3.566 -3.960 -1.182 1.00 0.00 C ATOM 830 O VAL A 48 4.415 -3.598 -0.388 1.00 0.00 O ATOM 831 CB VAL A 48 4.498 -4.452 -3.441 1.00 0.00 C ATOM 832 CG1 VAL A 48 4.395 -4.117 -4.931 1.00 0.00 C ATOM 833 CG2 VAL A 48 5.948 -4.291 -2.981 1.00 0.00 C ATOM 0 H VAL A 48 4.809 -1.894 -1.938 1.00 0.00 H new ATOM 0 HA VAL A 48 2.599 -3.515 -3.063 1.00 0.00 H new ATOM 0 HB VAL A 48 4.176 -5.481 -3.279 1.00 0.00 H new ATOM 0 HG11 VAL A 48 5.033 -4.792 -5.501 1.00 0.00 H new ATOM 0 HG12 VAL A 48 3.362 -4.231 -5.259 1.00 0.00 H new ATOM 0 HG13 VAL A 48 4.717 -3.089 -5.096 1.00 0.00 H new ATOM 0 HG21 VAL A 48 6.588 -4.965 -3.551 1.00 0.00 H new ATOM 0 HG22 VAL A 48 6.269 -3.262 -3.143 1.00 0.00 H new ATOM 0 HG23 VAL A 48 6.022 -4.531 -1.920 1.00 0.00 H new ATOM 843 N LYS A 49 2.587 -4.741 -0.816 1.00 0.00 N ATOM 844 CA LYS A 49 2.498 -5.212 0.596 1.00 0.00 C ATOM 845 C LYS A 49 3.419 -6.418 0.796 1.00 0.00 C ATOM 846 O LYS A 49 3.753 -7.122 -0.134 1.00 0.00 O ATOM 847 CB LYS A 49 1.039 -5.571 0.944 1.00 0.00 C ATOM 848 CG LYS A 49 0.624 -6.922 0.337 1.00 0.00 C ATOM 849 CD LYS A 49 0.790 -6.889 -1.183 1.00 0.00 C ATOM 850 CE LYS A 49 0.061 -8.085 -1.800 1.00 0.00 C ATOM 851 NZ LYS A 49 -1.409 -7.918 -1.617 1.00 0.00 N ATOM 0 H LYS A 49 1.845 -5.073 -1.432 1.00 0.00 H new ATOM 0 HA LYS A 49 2.820 -4.414 1.265 1.00 0.00 H new ATOM 0 HB2 LYS A 49 0.922 -5.608 2.027 1.00 0.00 H new ATOM 0 HB3 LYS A 49 0.375 -4.788 0.578 1.00 0.00 H new ATOM 0 HG2 LYS A 49 1.232 -7.722 0.760 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -0.413 -7.141 0.593 1.00 0.00 H new ATOM 0 HD2 LYS A 49 0.389 -5.958 -1.584 1.00 0.00 H new ATOM 0 HD3 LYS A 49 1.848 -6.919 -1.445 1.00 0.00 H new ATOM 0 HE2 LYS A 49 0.300 -8.163 -2.861 1.00 0.00 H new ATOM 0 HE3 LYS A 49 0.394 -9.010 -1.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -1.913 -8.624 -2.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -1.651 -8.050 -0.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -1.690 -6.963 -1.918 1.00 0.00 H new ATOM 865 N VAL A 50 3.841 -6.653 2.008 1.00 0.00 N ATOM 866 CA VAL A 50 4.747 -7.799 2.286 1.00 0.00 C ATOM 867 C VAL A 50 4.412 -8.366 3.670 1.00 0.00 C ATOM 868 O VAL A 50 3.786 -7.712 4.481 1.00 0.00 O ATOM 869 CB VAL A 50 6.199 -7.302 2.261 1.00 0.00 C ATOM 870 CG1 VAL A 50 6.726 -7.294 0.822 1.00 0.00 C ATOM 871 CG2 VAL A 50 6.268 -5.879 2.833 1.00 0.00 C ATOM 0 H VAL A 50 3.593 -6.094 2.824 1.00 0.00 H new ATOM 0 HA VAL A 50 4.620 -8.578 1.534 1.00 0.00 H new ATOM 0 HB VAL A 50 6.811 -7.971 2.866 1.00 0.00 H new ATOM 0 HG11 VAL A 50 7.757 -6.940 0.814 1.00 0.00 H new ATOM 0 HG12 VAL A 50 6.686 -8.304 0.414 1.00 0.00 H new ATOM 0 HG13 VAL A 50 6.110 -6.632 0.213 1.00 0.00 H new ATOM 0 HG21 VAL A 50 7.300 -5.529 2.814 1.00 0.00 H new ATOM 0 HG22 VAL A 50 5.648 -5.214 2.231 1.00 0.00 H new ATOM 0 HG23 VAL A 50 5.905 -5.882 3.861 1.00 0.00 H new