USER MOD reduce.3.24.130724 H: found=0, std=0, add=435, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 436 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 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= 0.699 K(o=0.7,f=-5.2!) USER MOD Single : A 13 LYS NZ :NH3+ 165:sc= -0.052 (180deg=-0.322) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -3.76 X(o=-3.8,f=-3.8) USER MOD Single : A 29 HIS : no HD1:sc= -1.09 K(o=-1.1,f=-3!) USER MOD Single : A 31 THR OG1 : rot -44:sc= 0.918 USER MOD Single : A 42 ASN : amide:sc= 0.335 X(o=0.34,f=0) USER MOD Single : A 46 HIS : no HD1:sc= -0.805 K(o=-0.8,f=-1.6) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 GLN : amide:sc= -4.18 K(o=-4.2,f=-10!) USER MOD Single : A 63 LYS NZ :NH3+ -166:sc= 0.128 (180deg=-0.154) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 18 N LYS A 2 1.036 0.268 -3.688 1.00 34.10 N ATOM 19 CA LYS A 2 0.387 -0.397 -4.812 1.00 12.20 C ATOM 20 C LYS A 2 1.333 -0.497 -6.004 1.00 73.24 C ATOM 21 O LYS A 2 2.231 0.328 -6.169 1.00 4.24 O ATOM 22 CB LYS A 2 -0.881 0.359 -5.216 1.00 10.35 C ATOM 23 CG LYS A 2 -1.944 0.386 -4.131 1.00 75.23 C ATOM 24 CD LYS A 2 -2.317 -1.017 -3.681 1.00 53.15 C ATOM 25 CE LYS A 2 -3.701 -1.051 -3.052 1.00 15.11 C ATOM 26 NZ LYS A 2 -3.899 -2.265 -2.213 1.00 35.02 N ATOM 0 HA LYS A 2 0.117 -1.405 -4.499 1.00 12.20 H new ATOM 0 HB2 LYS A 2 -0.615 1.383 -5.479 1.00 10.35 H new ATOM 0 HB3 LYS A 2 -1.299 -0.101 -6.111 1.00 10.35 H new ATOM 0 HG2 LYS A 2 -1.580 0.958 -3.278 1.00 75.23 H new ATOM 0 HG3 LYS A 2 -2.832 0.898 -4.503 1.00 75.23 H new ATOM 0 HD2 LYS A 2 -2.288 -1.694 -4.535 1.00 53.15 H new ATOM 0 HD3 LYS A 2 -1.581 -1.378 -2.963 1.00 53.15 H new ATOM 0 HE2 LYS A 2 -3.844 -0.160 -2.441 1.00 15.11 H new ATOM 0 HE3 LYS A 2 -4.457 -1.024 -3.837 1.00 15.11 H new ATOM 0 HZ1 LYS A 2 -4.854 -2.251 -1.802 1.00 35.02 H new ATOM 0 HZ2 LYS A 2 -3.788 -3.115 -2.801 1.00 35.02 H new ATOM 0 HZ3 LYS A 2 -3.194 -2.278 -1.449 1.00 35.02 H new ATOM 40 N LYS A 3 1.124 -1.513 -6.835 1.00 41.24 N ATOM 41 CA LYS A 3 1.956 -1.720 -8.015 1.00 31.22 C ATOM 42 C LYS A 3 1.098 -1.851 -9.269 1.00 41.14 C ATOM 43 O LYS A 3 0.099 -2.569 -9.278 1.00 11.41 O ATOM 44 CB LYS A 3 2.819 -2.972 -7.842 1.00 2.13 C ATOM 45 CG LYS A 3 3.442 -3.095 -6.462 1.00 44.10 C ATOM 46 CD LYS A 3 4.307 -4.339 -6.350 1.00 24.12 C ATOM 47 CE LYS A 3 5.643 -4.155 -7.054 1.00 53.03 C ATOM 48 NZ LYS A 3 6.443 -5.411 -7.064 1.00 75.12 N ATOM 0 H LYS A 3 0.386 -2.206 -6.713 1.00 41.24 H new ATOM 0 HA LYS A 3 2.605 -0.851 -8.129 1.00 31.22 H new ATOM 0 HB2 LYS A 3 2.208 -3.854 -8.036 1.00 2.13 H new ATOM 0 HB3 LYS A 3 3.612 -2.963 -8.590 1.00 2.13 H new ATOM 0 HG2 LYS A 3 4.045 -2.211 -6.254 1.00 44.10 H new ATOM 0 HG3 LYS A 3 2.655 -3.129 -5.708 1.00 44.10 H new ATOM 0 HD2 LYS A 3 4.478 -4.571 -5.299 1.00 24.12 H new ATOM 0 HD3 LYS A 3 3.781 -5.190 -6.783 1.00 24.12 H new ATOM 0 HE2 LYS A 3 5.471 -3.826 -8.079 1.00 53.03 H new ATOM 0 HE3 LYS A 3 6.210 -3.368 -6.557 1.00 53.03 H new ATOM 0 HZ1 LYS A 3 7.346 -5.244 -7.553 1.00 75.12 H new ATOM 0 HZ2 LYS A 3 6.629 -5.712 -6.086 1.00 75.12 H new ATOM 0 HZ3 LYS A 3 5.914 -6.156 -7.560 1.00 75.12 H new ATOM 62 N GLY A 4 1.496 -1.153 -10.329 1.00 25.12 N ATOM 63 CA GLY A 4 0.754 -1.206 -11.574 1.00 74.43 C ATOM 64 C GLY A 4 1.465 -0.490 -12.705 1.00 12.52 C ATOM 65 O GLY A 4 2.480 0.174 -12.489 1.00 71.31 O ATOM 0 H GLY A 4 2.320 -0.552 -10.347 1.00 25.12 H new ATOM 0 HA2 GLY A 4 0.592 -2.247 -11.853 1.00 74.43 H new ATOM 0 HA3 GLY A 4 -0.229 -0.759 -11.427 1.00 74.43 H new ATOM 69 N THR A 5 0.933 -0.623 -13.916 1.00 32.12 N ATOM 70 CA THR A 5 1.525 0.015 -15.085 1.00 75.41 C ATOM 71 C THR A 5 1.072 1.465 -15.209 1.00 33.13 C ATOM 72 O THR A 5 -0.066 1.801 -14.879 1.00 60.23 O ATOM 73 CB THR A 5 1.161 -0.737 -16.379 1.00 75.14 C ATOM 74 OG1 THR A 5 -0.262 -0.791 -16.531 1.00 33.11 O ATOM 75 CG2 THR A 5 1.728 -2.148 -16.363 1.00 71.53 C ATOM 0 H THR A 5 0.093 -1.167 -14.113 1.00 32.12 H new ATOM 0 HA THR A 5 2.606 -0.014 -14.948 1.00 75.41 H new ATOM 0 HB THR A 5 1.596 -0.197 -17.221 1.00 75.14 H new ATOM 0 HG1 THR A 5 -0.485 -1.269 -17.357 1.00 33.11 H new ATOM 0 HG21 THR A 5 1.458 -2.659 -17.287 1.00 71.53 H new ATOM 0 HG22 THR A 5 2.814 -2.103 -16.277 1.00 71.53 H new ATOM 0 HG23 THR A 5 1.319 -2.695 -15.513 1.00 71.53 H new ATOM 83 N VAL A 6 1.969 2.322 -15.686 1.00 71.43 N ATOM 84 CA VAL A 6 1.661 3.737 -15.855 1.00 75.53 C ATOM 85 C VAL A 6 0.871 3.978 -17.137 1.00 31.31 C ATOM 86 O VAL A 6 1.083 3.305 -18.146 1.00 72.20 O ATOM 87 CB VAL A 6 2.942 4.590 -15.887 1.00 1.45 C ATOM 88 CG1 VAL A 6 3.427 4.774 -17.317 1.00 20.35 C ATOM 89 CG2 VAL A 6 2.701 5.936 -15.220 1.00 3.42 C ATOM 0 H VAL A 6 2.915 2.061 -15.962 1.00 71.43 H new ATOM 0 HA VAL A 6 1.057 4.034 -14.998 1.00 75.53 H new ATOM 0 HB VAL A 6 3.720 4.067 -15.330 1.00 1.45 H new ATOM 0 HG11 VAL A 6 4.333 5.380 -17.319 1.00 20.35 H new ATOM 0 HG12 VAL A 6 3.641 3.800 -17.757 1.00 20.35 H new ATOM 0 HG13 VAL A 6 2.655 5.275 -17.901 1.00 20.35 H new ATOM 0 HG21 VAL A 6 3.617 6.527 -15.251 1.00 3.42 H new ATOM 0 HG22 VAL A 6 1.909 6.467 -15.748 1.00 3.42 H new ATOM 0 HG23 VAL A 6 2.405 5.780 -14.183 1.00 3.42 H new ATOM 99 N LYS A 7 -0.041 4.943 -17.091 1.00 20.14 N ATOM 100 CA LYS A 7 -0.863 5.276 -18.248 1.00 63.02 C ATOM 101 C LYS A 7 -0.285 6.471 -19.000 1.00 62.30 C ATOM 102 O LYS A 7 -0.425 6.576 -20.218 1.00 55.14 O ATOM 103 CB LYS A 7 -2.297 5.581 -17.810 1.00 71.45 C ATOM 104 CG LYS A 7 -3.303 5.533 -18.948 1.00 10.35 C ATOM 105 CD LYS A 7 -3.569 4.107 -19.398 1.00 22.41 C ATOM 106 CE LYS A 7 -3.481 3.974 -20.911 1.00 4.14 C ATOM 107 NZ LYS A 7 -4.818 4.088 -21.556 1.00 44.32 N ATOM 0 H LYS A 7 -0.230 5.509 -16.264 1.00 20.14 H new ATOM 0 HA LYS A 7 -0.869 4.416 -18.917 1.00 63.02 H new ATOM 0 HB2 LYS A 7 -2.594 4.866 -17.043 1.00 71.45 H new ATOM 0 HB3 LYS A 7 -2.326 6.570 -17.352 1.00 71.45 H new ATOM 0 HG2 LYS A 7 -4.237 5.995 -18.628 1.00 10.35 H new ATOM 0 HG3 LYS A 7 -2.930 6.117 -19.789 1.00 10.35 H new ATOM 0 HD2 LYS A 7 -2.848 3.436 -18.930 1.00 22.41 H new ATOM 0 HD3 LYS A 7 -4.558 3.797 -19.061 1.00 22.41 H new ATOM 0 HE2 LYS A 7 -2.820 4.746 -21.306 1.00 4.14 H new ATOM 0 HE3 LYS A 7 -3.036 3.012 -21.166 1.00 4.14 H new ATOM 0 HZ1 LYS A 7 -4.716 3.992 -22.586 1.00 44.32 H new ATOM 0 HZ2 LYS A 7 -5.441 3.336 -21.199 1.00 44.32 H new ATOM 0 HZ3 LYS A 7 -5.233 5.016 -21.334 1.00 44.32 H new ATOM 121 N TRP A 8 0.366 7.367 -18.267 1.00 31.42 N ATOM 122 CA TRP A 8 0.966 8.553 -18.866 1.00 4.24 C ATOM 123 C TRP A 8 1.739 9.356 -17.825 1.00 51.51 C ATOM 124 O TRP A 8 1.278 9.537 -16.698 1.00 34.51 O ATOM 125 CB TRP A 8 -0.113 9.428 -19.506 1.00 4.35 C ATOM 126 CG TRP A 8 -0.878 10.249 -18.512 1.00 75.41 C ATOM 127 CD1 TRP A 8 -0.484 11.426 -17.944 1.00 21.05 C ATOM 128 CD2 TRP A 8 -2.169 9.951 -17.969 1.00 55.42 C ATOM 129 NE1 TRP A 8 -1.452 11.879 -17.080 1.00 20.42 N ATOM 130 CE2 TRP A 8 -2.496 10.992 -17.078 1.00 55.43 C ATOM 131 CE3 TRP A 8 -3.082 8.909 -18.150 1.00 61.44 C ATOM 132 CZ2 TRP A 8 -3.696 11.018 -16.372 1.00 22.35 C ATOM 133 CZ3 TRP A 8 -4.272 8.935 -17.448 1.00 3.01 C ATOM 134 CH2 TRP A 8 -4.571 9.984 -16.568 1.00 65.21 C ATOM 0 H TRP A 8 0.492 7.295 -17.257 1.00 31.42 H new ATOM 0 HA TRP A 8 1.663 8.227 -19.638 1.00 4.24 H new ATOM 0 HB2 TRP A 8 0.353 10.092 -20.234 1.00 4.35 H new ATOM 0 HB3 TRP A 8 -0.809 8.792 -20.054 1.00 4.35 H new ATOM 0 HD1 TRP A 8 0.451 11.928 -18.144 1.00 21.05 H new ATOM 0 HE1 TRP A 8 -1.401 12.736 -16.530 1.00 20.42 H new ATOM 0 HE3 TRP A 8 -2.861 8.097 -18.827 1.00 61.44 H new ATOM 0 HZ2 TRP A 8 -3.928 11.826 -15.694 1.00 22.35 H new ATOM 0 HZ3 TRP A 8 -4.984 8.133 -17.580 1.00 3.01 H new ATOM 0 HH2 TRP A 8 -5.510 9.976 -16.034 1.00 65.21 H new ATOM 145 N PHE A 9 2.916 9.838 -18.210 1.00 24.52 N ATOM 146 CA PHE A 9 3.753 10.621 -17.309 1.00 3.51 C ATOM 147 C PHE A 9 4.292 11.865 -18.011 1.00 31.33 C ATOM 148 O PHE A 9 5.270 11.796 -18.753 1.00 44.41 O ATOM 149 CB PHE A 9 4.915 9.772 -16.789 1.00 51.00 C ATOM 150 CG PHE A 9 5.940 10.561 -16.025 1.00 53.04 C ATOM 151 CD1 PHE A 9 5.703 10.945 -14.715 1.00 72.42 C ATOM 152 CD2 PHE A 9 7.140 10.919 -16.618 1.00 22.34 C ATOM 153 CE1 PHE A 9 6.644 11.671 -14.011 1.00 11.32 C ATOM 154 CE2 PHE A 9 8.085 11.645 -15.918 1.00 3.12 C ATOM 155 CZ PHE A 9 7.837 12.021 -14.612 1.00 61.03 C ATOM 0 H PHE A 9 3.312 9.700 -19.140 1.00 24.52 H new ATOM 0 HA PHE A 9 3.138 10.937 -16.466 1.00 3.51 H new ATOM 0 HB2 PHE A 9 4.520 8.986 -16.146 1.00 51.00 H new ATOM 0 HB3 PHE A 9 5.401 9.281 -17.632 1.00 51.00 H new ATOM 0 HD1 PHE A 9 4.772 10.674 -14.239 1.00 72.42 H new ATOM 0 HD2 PHE A 9 7.339 10.627 -17.639 1.00 22.34 H new ATOM 0 HE1 PHE A 9 6.447 11.965 -12.991 1.00 11.32 H new ATOM 0 HE2 PHE A 9 9.016 11.918 -16.392 1.00 3.12 H new ATOM 0 HZ PHE A 9 8.574 12.587 -14.062 1.00 61.03 H new ATOM 165 N ASN A 10 3.644 13.000 -17.770 1.00 3.11 N ATOM 166 CA ASN A 10 4.057 14.259 -18.379 1.00 53.33 C ATOM 167 C ASN A 10 5.327 14.791 -17.723 1.00 22.11 C ATOM 168 O ASN A 10 5.320 15.173 -16.553 1.00 65.11 O ATOM 169 CB ASN A 10 2.938 15.296 -18.264 1.00 54.32 C ATOM 170 CG ASN A 10 3.036 16.374 -19.327 1.00 24.14 C ATOM 171 OD1 ASN A 10 3.717 17.383 -19.142 1.00 11.05 O ATOM 172 ND2 ASN A 10 2.355 16.164 -20.447 1.00 44.11 N ATOM 0 H ASN A 10 2.831 13.074 -17.158 1.00 3.11 H new ATOM 0 HA ASN A 10 4.265 14.073 -19.433 1.00 53.33 H new ATOM 0 HB2 ASN A 10 1.973 14.796 -18.346 1.00 54.32 H new ATOM 0 HB3 ASN A 10 2.975 15.758 -17.277 1.00 54.32 H new ATOM 0 HD21 ASN A 10 2.383 16.854 -21.198 1.00 44.11 H new ATOM 0 HD22 ASN A 10 1.804 15.313 -20.557 1.00 44.11 H new ATOM 179 N ALA A 11 6.416 14.813 -18.485 1.00 32.31 N ATOM 180 CA ALA A 11 7.693 15.300 -17.979 1.00 30.33 C ATOM 181 C ALA A 11 7.762 16.822 -18.036 1.00 72.01 C ATOM 182 O ALA A 11 8.364 17.458 -17.172 1.00 23.42 O ATOM 183 CB ALA A 11 8.841 14.687 -18.767 1.00 43.52 C ATOM 0 H ALA A 11 6.439 14.499 -19.455 1.00 32.31 H new ATOM 0 HA ALA A 11 7.781 14.998 -16.935 1.00 30.33 H new ATOM 0 HB1 ALA A 11 9.789 15.060 -18.378 1.00 43.52 H new ATOM 0 HB2 ALA A 11 8.810 13.602 -18.670 1.00 43.52 H new ATOM 0 HB3 ALA A 11 8.747 14.960 -19.818 1.00 43.52 H new ATOM 189 N GLU A 12 7.141 17.400 -19.060 1.00 63.31 N ATOM 190 CA GLU A 12 7.135 18.848 -19.230 1.00 35.03 C ATOM 191 C GLU A 12 6.563 19.538 -17.994 1.00 62.22 C ATOM 192 O GLU A 12 7.148 20.487 -17.473 1.00 0.44 O ATOM 193 CB GLU A 12 6.320 19.235 -20.466 1.00 2.21 C ATOM 194 CG GLU A 12 7.138 19.272 -21.746 1.00 54.22 C ATOM 195 CD GLU A 12 7.842 20.599 -21.950 1.00 50.44 C ATOM 196 OE1 GLU A 12 8.748 20.918 -21.152 1.00 42.33 O ATOM 197 OE2 GLU A 12 7.487 21.319 -22.907 1.00 63.13 O ATOM 0 H GLU A 12 6.636 16.888 -19.783 1.00 63.31 H new ATOM 0 HA GLU A 12 8.165 19.177 -19.365 1.00 35.03 H new ATOM 0 HB2 GLU A 12 5.501 18.526 -20.588 1.00 2.21 H new ATOM 0 HB3 GLU A 12 5.871 20.215 -20.303 1.00 2.21 H new ATOM 0 HG2 GLU A 12 7.878 18.472 -21.723 1.00 54.22 H new ATOM 0 HG3 GLU A 12 6.484 19.077 -22.596 1.00 54.22 H new ATOM 204 N LYS A 13 5.416 19.054 -17.531 1.00 72.51 N ATOM 205 CA LYS A 13 4.764 19.621 -16.357 1.00 14.10 C ATOM 206 C LYS A 13 5.340 19.029 -15.075 1.00 2.01 C ATOM 207 O LYS A 13 5.353 19.679 -14.031 1.00 1.25 O ATOM 208 CB LYS A 13 3.255 19.369 -16.414 1.00 42.23 C ATOM 209 CG LYS A 13 2.559 20.099 -17.550 1.00 3.52 C ATOM 210 CD LYS A 13 1.077 19.769 -17.600 1.00 61.40 C ATOM 211 CE LYS A 13 0.377 20.514 -18.726 1.00 45.31 C ATOM 212 NZ LYS A 13 1.036 20.278 -20.041 1.00 1.33 N ATOM 0 H LYS A 13 4.918 18.269 -17.951 1.00 72.51 H new ATOM 0 HA LYS A 13 4.947 20.695 -16.355 1.00 14.10 H new ATOM 0 HB2 LYS A 13 3.078 18.299 -16.518 1.00 42.23 H new ATOM 0 HB3 LYS A 13 2.808 19.676 -15.468 1.00 42.23 H new ATOM 0 HG2 LYS A 13 2.689 21.174 -17.427 1.00 3.52 H new ATOM 0 HG3 LYS A 13 3.025 19.828 -18.497 1.00 3.52 H new ATOM 0 HD2 LYS A 13 0.947 18.695 -17.737 1.00 61.40 H new ATOM 0 HD3 LYS A 13 0.613 20.028 -16.648 1.00 61.40 H new ATOM 0 HE2 LYS A 13 -0.664 20.196 -18.779 1.00 45.31 H new ATOM 0 HE3 LYS A 13 0.374 21.582 -18.508 1.00 45.31 H new ATOM 0 HZ1 LYS A 13 0.402 20.582 -20.807 1.00 1.33 H new ATOM 0 HZ2 LYS A 13 1.921 20.822 -20.088 1.00 1.33 H new ATOM 0 HZ3 LYS A 13 1.246 19.265 -20.147 1.00 1.33 H new ATOM 226 N GLY A 14 5.818 17.791 -15.162 1.00 50.23 N ATOM 227 CA GLY A 14 6.391 17.133 -14.002 1.00 54.54 C ATOM 228 C GLY A 14 5.357 16.369 -13.200 1.00 75.42 C ATOM 229 O GLY A 14 5.500 16.201 -11.989 1.00 20.01 O ATOM 0 H GLY A 14 5.819 17.232 -16.015 1.00 50.23 H new ATOM 0 HA2 GLY A 14 7.174 16.447 -14.327 1.00 54.54 H new ATOM 0 HA3 GLY A 14 6.865 17.878 -13.363 1.00 54.54 H new ATOM 233 N TYR A 15 4.311 15.905 -13.876 1.00 31.04 N ATOM 234 CA TYR A 15 3.246 15.157 -13.217 1.00 42.42 C ATOM 235 C TYR A 15 2.889 13.904 -14.011 1.00 2.31 C ATOM 236 O TYR A 15 3.323 13.732 -15.149 1.00 24.30 O ATOM 237 CB TYR A 15 2.007 16.037 -13.047 1.00 54.20 C ATOM 238 CG TYR A 15 2.322 17.450 -12.611 1.00 42.20 C ATOM 239 CD1 TYR A 15 3.077 17.694 -11.470 1.00 55.31 C ATOM 240 CD2 TYR A 15 1.867 18.541 -13.341 1.00 14.31 C ATOM 241 CE1 TYR A 15 3.366 18.984 -11.068 1.00 24.41 C ATOM 242 CE2 TYR A 15 2.153 19.834 -12.947 1.00 11.11 C ATOM 243 CZ TYR A 15 2.903 20.050 -11.810 1.00 13.05 C ATOM 244 OH TYR A 15 3.191 21.336 -11.413 1.00 34.11 O ATOM 0 H TYR A 15 4.178 16.034 -14.879 1.00 31.04 H new ATOM 0 HA TYR A 15 3.605 14.852 -12.234 1.00 42.42 H new ATOM 0 HB2 TYR A 15 1.463 16.070 -13.991 1.00 54.20 H new ATOM 0 HB3 TYR A 15 1.344 15.579 -12.313 1.00 54.20 H new ATOM 0 HD1 TYR A 15 3.444 16.862 -10.888 1.00 55.31 H new ATOM 0 HD2 TYR A 15 1.280 18.375 -14.232 1.00 14.31 H new ATOM 0 HE1 TYR A 15 3.952 19.156 -10.177 1.00 24.41 H new ATOM 0 HE2 TYR A 15 1.791 20.671 -13.526 1.00 11.11 H new ATOM 0 HH TYR A 15 2.792 21.970 -12.045 1.00 34.11 H new ATOM 254 N GLY A 16 2.093 13.032 -13.400 1.00 61.43 N ATOM 255 CA GLY A 16 1.690 11.805 -14.063 1.00 53.45 C ATOM 256 C GLY A 16 0.658 11.029 -13.269 1.00 41.12 C ATOM 257 O GLY A 16 0.335 11.390 -12.137 1.00 65.21 O ATOM 0 H GLY A 16 1.720 13.153 -12.458 1.00 61.43 H new ATOM 0 HA2 GLY A 16 1.284 12.043 -15.046 1.00 53.45 H new ATOM 0 HA3 GLY A 16 2.567 11.178 -14.224 1.00 53.45 H new ATOM 261 N PHE A 17 0.137 9.961 -13.864 1.00 23.34 N ATOM 262 CA PHE A 17 -0.866 9.133 -13.205 1.00 73.31 C ATOM 263 C PHE A 17 -0.652 7.657 -13.529 1.00 41.14 C ATOM 264 O PHE A 17 -0.539 7.277 -14.695 1.00 42.12 O ATOM 265 CB PHE A 17 -2.272 9.561 -13.632 1.00 3.30 C ATOM 266 CG PHE A 17 -2.673 10.910 -13.106 1.00 22.20 C ATOM 267 CD1 PHE A 17 -2.237 12.068 -13.728 1.00 41.53 C ATOM 268 CD2 PHE A 17 -3.486 11.019 -11.990 1.00 32.24 C ATOM 269 CE1 PHE A 17 -2.604 13.310 -13.246 1.00 1.52 C ATOM 270 CE2 PHE A 17 -3.857 12.258 -11.503 1.00 1.23 C ATOM 271 CZ PHE A 17 -3.416 13.405 -12.132 1.00 41.54 C ATOM 0 H PHE A 17 0.393 9.649 -14.801 1.00 23.34 H new ATOM 0 HA PHE A 17 -0.763 9.269 -12.129 1.00 73.31 H new ATOM 0 HB2 PHE A 17 -2.324 9.574 -14.721 1.00 3.30 H new ATOM 0 HB3 PHE A 17 -2.990 8.817 -13.287 1.00 3.30 H new ATOM 0 HD1 PHE A 17 -1.603 12.000 -14.600 1.00 41.53 H new ATOM 0 HD2 PHE A 17 -3.834 10.125 -11.494 1.00 32.24 H new ATOM 0 HE1 PHE A 17 -2.257 14.206 -13.740 1.00 1.52 H new ATOM 0 HE2 PHE A 17 -4.491 12.329 -10.632 1.00 1.23 H new ATOM 0 HZ PHE A 17 -3.705 14.375 -11.754 1.00 41.54 H new ATOM 281 N ILE A 18 -0.597 6.831 -12.490 1.00 45.21 N ATOM 282 CA ILE A 18 -0.396 5.398 -12.664 1.00 33.12 C ATOM 283 C ILE A 18 -1.723 4.648 -12.615 1.00 61.44 C ATOM 284 O ILE A 18 -2.658 5.064 -11.932 1.00 5.23 O ATOM 285 CB ILE A 18 0.544 4.826 -11.586 1.00 54.11 C ATOM 286 CG1 ILE A 18 1.886 5.560 -11.608 1.00 21.23 C ATOM 287 CG2 ILE A 18 0.746 3.333 -11.798 1.00 43.20 C ATOM 288 CD1 ILE A 18 2.600 5.552 -10.274 1.00 44.13 C ATOM 0 H ILE A 18 -0.689 7.129 -11.519 1.00 45.21 H new ATOM 0 HA ILE A 18 0.062 5.260 -13.644 1.00 33.12 H new ATOM 0 HB ILE A 18 0.086 4.975 -10.608 1.00 54.11 H new ATOM 0 HG12 ILE A 18 2.530 5.101 -12.358 1.00 21.23 H new ATOM 0 HG13 ILE A 18 1.722 6.592 -11.917 1.00 21.23 H new ATOM 0 HG21 ILE A 18 1.412 2.943 -11.029 1.00 43.20 H new ATOM 0 HG22 ILE A 18 -0.216 2.823 -11.737 1.00 43.20 H new ATOM 0 HG23 ILE A 18 1.186 3.161 -12.780 1.00 43.20 H new ATOM 0 HD11 ILE A 18 3.544 6.090 -10.363 1.00 44.13 H new ATOM 0 HD12 ILE A 18 1.975 6.037 -9.524 1.00 44.13 H new ATOM 0 HD13 ILE A 18 2.796 4.523 -9.972 1.00 44.13 H new ATOM 300 N GLN A 19 -1.796 3.539 -13.344 1.00 72.42 N ATOM 301 CA GLN A 19 -3.009 2.729 -13.383 1.00 44.42 C ATOM 302 C GLN A 19 -2.726 1.303 -12.925 1.00 24.51 C ATOM 303 O GLN A 19 -1.921 0.595 -13.530 1.00 40.02 O ATOM 304 CB GLN A 19 -3.594 2.717 -14.796 1.00 43.24 C ATOM 305 CG GLN A 19 -4.590 3.836 -15.052 1.00 52.40 C ATOM 306 CD GLN A 19 -4.407 5.008 -14.107 1.00 71.23 C ATOM 307 OE1 GLN A 19 -5.021 5.062 -13.041 1.00 50.33 O ATOM 308 NE2 GLN A 19 -3.559 5.954 -14.494 1.00 20.40 N ATOM 0 H GLN A 19 -1.031 3.181 -13.915 1.00 72.42 H new ATOM 0 HA GLN A 19 -3.734 3.173 -12.701 1.00 44.42 H new ATOM 0 HB2 GLN A 19 -2.781 2.794 -15.518 1.00 43.24 H new ATOM 0 HB3 GLN A 19 -4.084 1.759 -14.969 1.00 43.24 H new ATOM 0 HG2 GLN A 19 -4.484 4.183 -16.080 1.00 52.40 H new ATOM 0 HG3 GLN A 19 -5.603 3.446 -14.950 1.00 52.40 H new ATOM 0 HE21 GLN A 19 -3.072 5.868 -15.386 1.00 20.40 H new ATOM 0 HE22 GLN A 19 -3.395 6.766 -13.899 1.00 20.40 H new ATOM 385 N ASP A 25 -6.848 6.011 -9.719 1.00 30.10 N ATOM 386 CA ASP A 25 -6.437 7.382 -9.996 1.00 44.30 C ATOM 387 C ASP A 25 -5.461 7.882 -8.935 1.00 61.21 C ATOM 388 O ASP A 25 -5.867 8.454 -7.924 1.00 2.34 O ATOM 389 CB ASP A 25 -7.658 8.301 -10.057 1.00 3.32 C ATOM 390 CG ASP A 25 -8.712 7.931 -9.032 1.00 53.34 C ATOM 391 OD1 ASP A 25 -8.471 8.151 -7.827 1.00 60.02 O ATOM 392 OD2 ASP A 25 -9.779 7.421 -9.436 1.00 3.31 O ATOM 0 HA ASP A 25 -5.933 7.396 -10.963 1.00 44.30 H new ATOM 0 HB2 ASP A 25 -7.342 9.331 -9.894 1.00 3.32 H new ATOM 0 HB3 ASP A 25 -8.094 8.256 -11.055 1.00 3.32 H new ATOM 397 N VAL A 26 -4.172 7.660 -9.172 1.00 41.14 N ATOM 398 CA VAL A 26 -3.138 8.088 -8.238 1.00 21.54 C ATOM 399 C VAL A 26 -2.373 9.291 -8.777 1.00 65.41 C ATOM 400 O VAL A 26 -2.148 9.408 -9.982 1.00 24.41 O ATOM 401 CB VAL A 26 -2.142 6.950 -7.943 1.00 74.31 C ATOM 402 CG1 VAL A 26 -0.877 7.119 -8.770 1.00 53.34 C ATOM 403 CG2 VAL A 26 -1.816 6.899 -6.458 1.00 44.33 C ATOM 0 H VAL A 26 -3.819 7.186 -10.003 1.00 41.14 H new ATOM 0 HA VAL A 26 -3.643 8.368 -7.314 1.00 21.54 H new ATOM 0 HB VAL A 26 -2.605 6.004 -8.222 1.00 74.31 H new ATOM 0 HG11 VAL A 26 -0.186 6.306 -8.548 1.00 53.34 H new ATOM 0 HG12 VAL A 26 -1.130 7.101 -9.830 1.00 53.34 H new ATOM 0 HG13 VAL A 26 -0.407 8.072 -8.526 1.00 53.34 H new ATOM 0 HG21 VAL A 26 -1.111 6.089 -6.268 1.00 44.33 H new ATOM 0 HG22 VAL A 26 -1.373 7.846 -6.150 1.00 44.33 H new ATOM 0 HG23 VAL A 26 -2.730 6.725 -5.891 1.00 44.33 H new ATOM 413 N PHE A 27 -1.974 10.183 -7.877 1.00 40.41 N ATOM 414 CA PHE A 27 -1.233 11.379 -8.262 1.00 55.14 C ATOM 415 C PHE A 27 0.264 11.188 -8.037 1.00 75.02 C ATOM 416 O PHE A 27 0.704 10.907 -6.923 1.00 3.24 O ATOM 417 CB PHE A 27 -1.730 12.590 -7.469 1.00 25.30 C ATOM 418 CG PHE A 27 -1.745 13.863 -8.266 1.00 13.04 C ATOM 419 CD1 PHE A 27 -0.623 14.269 -8.970 1.00 74.33 C ATOM 420 CD2 PHE A 27 -2.882 14.654 -8.310 1.00 71.11 C ATOM 421 CE1 PHE A 27 -0.635 15.440 -9.703 1.00 52.34 C ATOM 422 CE2 PHE A 27 -2.900 15.826 -9.042 1.00 1.42 C ATOM 423 CZ PHE A 27 -1.775 16.219 -9.740 1.00 51.42 C ATOM 0 H PHE A 27 -2.151 10.101 -6.876 1.00 40.41 H new ATOM 0 HA PHE A 27 -1.403 11.555 -9.324 1.00 55.14 H new ATOM 0 HB2 PHE A 27 -2.737 12.387 -7.104 1.00 25.30 H new ATOM 0 HB3 PHE A 27 -1.095 12.726 -6.593 1.00 25.30 H new ATOM 0 HD1 PHE A 27 0.271 13.663 -8.946 1.00 74.33 H new ATOM 0 HD2 PHE A 27 -3.764 14.351 -7.766 1.00 71.11 H new ATOM 0 HE1 PHE A 27 0.246 15.746 -10.247 1.00 52.34 H new ATOM 0 HE2 PHE A 27 -3.792 16.434 -9.068 1.00 1.42 H new ATOM 0 HZ PHE A 27 -1.787 17.134 -10.314 1.00 51.42 H new ATOM 433 N VAL A 28 1.041 11.342 -9.105 1.00 31.35 N ATOM 434 CA VAL A 28 2.488 11.187 -9.025 1.00 24.23 C ATOM 435 C VAL A 28 3.204 12.338 -9.723 1.00 14.13 C ATOM 436 O VAL A 28 2.761 12.816 -10.768 1.00 21.21 O ATOM 437 CB VAL A 28 2.946 9.857 -9.652 1.00 61.33 C ATOM 438 CG1 VAL A 28 1.918 8.765 -9.398 1.00 63.41 C ATOM 439 CG2 VAL A 28 3.195 10.029 -11.143 1.00 41.41 C ATOM 0 H VAL A 28 0.692 11.574 -10.035 1.00 31.35 H new ATOM 0 HA VAL A 28 2.748 11.190 -7.966 1.00 24.23 H new ATOM 0 HB VAL A 28 3.883 9.558 -9.182 1.00 61.33 H new ATOM 0 HG11 VAL A 28 2.259 7.833 -9.848 1.00 63.41 H new ATOM 0 HG12 VAL A 28 1.794 8.625 -8.324 1.00 63.41 H new ATOM 0 HG13 VAL A 28 0.964 9.054 -9.839 1.00 63.41 H new ATOM 0 HG21 VAL A 28 3.518 9.079 -11.570 1.00 41.41 H new ATOM 0 HG22 VAL A 28 2.275 10.352 -11.631 1.00 41.41 H new ATOM 0 HG23 VAL A 28 3.971 10.779 -11.298 1.00 41.41 H new ATOM 449 N HIS A 29 4.313 12.780 -9.138 1.00 72.12 N ATOM 450 CA HIS A 29 5.091 13.876 -9.705 1.00 22.42 C ATOM 451 C HIS A 29 6.478 13.397 -10.125 1.00 35.31 C ATOM 452 O HIS A 29 6.989 12.408 -9.600 1.00 23.50 O ATOM 453 CB HIS A 29 5.217 15.016 -8.694 1.00 24.42 C ATOM 454 CG HIS A 29 3.976 15.845 -8.568 1.00 24.42 C ATOM 455 ND1 HIS A 29 3.996 17.185 -8.246 1.00 3.30 N ATOM 456 CD2 HIS A 29 2.673 15.516 -8.724 1.00 74.00 C ATOM 457 CE1 HIS A 29 2.758 17.645 -8.208 1.00 4.10 C ATOM 458 NE2 HIS A 29 1.936 16.652 -8.495 1.00 1.11 N ATOM 0 H HIS A 29 4.693 12.396 -8.272 1.00 72.12 H new ATOM 0 HA HIS A 29 4.568 14.241 -10.589 1.00 22.42 H new ATOM 0 HB2 HIS A 29 5.466 14.599 -7.718 1.00 24.42 H new ATOM 0 HB3 HIS A 29 6.046 15.660 -8.987 1.00 24.42 H new ATOM 0 HD2 HIS A 29 2.285 14.541 -8.981 1.00 74.00 H new ATOM 0 HE1 HIS A 29 2.468 18.660 -7.981 1.00 4.10 H new ATOM 0 HE2 HIS A 29 0.919 16.718 -8.539 1.00 1.11 H new ATOM 466 N PHE A 30 7.080 14.104 -11.075 1.00 52.11 N ATOM 467 CA PHE A 30 8.406 13.750 -11.567 1.00 41.11 C ATOM 468 C PHE A 30 9.407 13.664 -10.419 1.00 2.13 C ATOM 469 O PHE A 30 10.418 12.967 -10.511 1.00 62.01 O ATOM 470 CB PHE A 30 8.882 14.776 -12.597 1.00 52.44 C ATOM 471 CG PHE A 30 9.398 16.047 -11.984 1.00 74.20 C ATOM 472 CD1 PHE A 30 8.581 16.825 -11.180 1.00 33.01 C ATOM 473 CD2 PHE A 30 10.699 16.463 -12.212 1.00 64.11 C ATOM 474 CE1 PHE A 30 9.052 17.994 -10.614 1.00 3.34 C ATOM 475 CE2 PHE A 30 11.177 17.631 -11.648 1.00 73.02 C ATOM 476 CZ PHE A 30 10.352 18.398 -10.849 1.00 52.30 C ATOM 0 H PHE A 30 6.671 14.926 -11.520 1.00 52.11 H new ATOM 0 HA PHE A 30 8.340 12.771 -12.043 1.00 41.11 H new ATOM 0 HB2 PHE A 30 9.669 14.330 -13.205 1.00 52.44 H new ATOM 0 HB3 PHE A 30 8.057 15.015 -13.268 1.00 52.44 H new ATOM 0 HD1 PHE A 30 7.564 16.514 -10.993 1.00 33.01 H new ATOM 0 HD2 PHE A 30 11.348 15.868 -12.838 1.00 64.11 H new ATOM 0 HE1 PHE A 30 8.405 18.591 -9.989 1.00 3.34 H new ATOM 0 HE2 PHE A 30 12.194 17.943 -11.832 1.00 73.02 H new ATOM 0 HZ PHE A 30 10.722 19.312 -10.409 1.00 52.30 H new ATOM 486 N THR A 31 9.119 14.379 -9.335 1.00 72.33 N ATOM 487 CA THR A 31 9.993 14.386 -8.169 1.00 70.52 C ATOM 488 C THR A 31 9.554 13.343 -7.147 1.00 43.11 C ATOM 489 O THR A 31 9.854 13.460 -5.959 1.00 45.04 O ATOM 490 CB THR A 31 10.019 15.770 -7.495 1.00 10.13 C ATOM 491 OG1 THR A 31 11.009 15.792 -6.460 1.00 53.50 O ATOM 492 CG2 THR A 31 8.658 16.112 -6.909 1.00 15.24 C ATOM 0 H THR A 31 8.286 14.961 -9.241 1.00 72.33 H new ATOM 0 HA THR A 31 10.995 14.144 -8.523 1.00 70.52 H new ATOM 0 HB THR A 31 10.268 16.514 -8.252 1.00 10.13 H new ATOM 0 HG1 THR A 31 10.951 14.967 -5.934 1.00 53.50 H new ATOM 0 HG21 THR A 31 8.701 17.094 -6.438 1.00 15.24 H new ATOM 0 HG22 THR A 31 7.912 16.123 -7.704 1.00 15.24 H new ATOM 0 HG23 THR A 31 8.384 15.364 -6.165 1.00 15.24 H new ATOM 500 N ALA A 32 8.843 12.323 -7.617 1.00 10.53 N ATOM 501 CA ALA A 32 8.365 11.259 -6.743 1.00 65.33 C ATOM 502 C ALA A 32 8.836 9.894 -7.234 1.00 22.32 C ATOM 503 O ALA A 32 8.551 8.869 -6.613 1.00 63.15 O ATOM 504 CB ALA A 32 6.847 11.293 -6.650 1.00 42.41 C ATOM 0 H ALA A 32 8.586 12.211 -8.598 1.00 10.53 H new ATOM 0 HA ALA A 32 8.782 11.424 -5.749 1.00 65.33 H new ATOM 0 HB1 ALA A 32 6.505 10.493 -5.994 1.00 42.41 H new ATOM 0 HB2 ALA A 32 6.529 12.254 -6.246 1.00 42.41 H new ATOM 0 HB3 ALA A 32 6.418 11.157 -7.643 1.00 42.41 H new ATOM 510 N ILE A 33 9.557 9.888 -8.350 1.00 74.42 N ATOM 511 CA ILE A 33 10.067 8.648 -8.923 1.00 14.10 C ATOM 512 C ILE A 33 11.451 8.318 -8.375 1.00 72.11 C ATOM 513 O ILE A 33 12.364 9.140 -8.434 1.00 1.54 O ATOM 514 CB ILE A 33 10.140 8.726 -10.459 1.00 42.23 C ATOM 515 CG1 ILE A 33 8.736 8.861 -11.053 1.00 3.43 C ATOM 516 CG2 ILE A 33 10.842 7.498 -11.019 1.00 73.21 C ATOM 517 CD1 ILE A 33 8.210 10.279 -11.042 1.00 13.43 C ATOM 0 H ILE A 33 9.801 10.727 -8.875 1.00 74.42 H new ATOM 0 HA ILE A 33 9.370 7.859 -8.641 1.00 14.10 H new ATOM 0 HB ILE A 33 10.717 9.608 -10.736 1.00 42.23 H new ATOM 0 HG12 ILE A 33 8.748 8.494 -12.079 1.00 3.43 H new ATOM 0 HG13 ILE A 33 8.051 8.223 -10.494 1.00 3.43 H new ATOM 0 HG21 ILE A 33 10.886 7.568 -12.106 1.00 73.21 H new ATOM 0 HG22 ILE A 33 11.854 7.443 -10.618 1.00 73.21 H new ATOM 0 HG23 ILE A 33 10.290 6.602 -10.735 1.00 73.21 H new ATOM 0 HD11 ILE A 33 7.211 10.300 -11.478 1.00 13.43 H new ATOM 0 HD12 ILE A 33 8.166 10.643 -10.015 1.00 13.43 H new ATOM 0 HD13 ILE A 33 8.873 10.918 -11.625 1.00 13.43 H new ATOM 529 N GLU A 34 11.598 7.108 -7.844 1.00 42.03 N ATOM 530 CA GLU A 34 12.872 6.669 -7.287 1.00 2.10 C ATOM 531 C GLU A 34 13.505 5.589 -8.160 1.00 40.41 C ATOM 532 O GLU A 34 13.315 4.396 -7.926 1.00 14.41 O ATOM 533 CB GLU A 34 12.677 6.140 -5.864 1.00 52.54 C ATOM 534 CG GLU A 34 11.935 7.104 -4.953 1.00 43.34 C ATOM 535 CD GLU A 34 12.796 7.606 -3.811 1.00 3.34 C ATOM 536 OE1 GLU A 34 14.022 7.745 -4.008 1.00 73.25 O ATOM 537 OE2 GLU A 34 12.246 7.860 -2.719 1.00 54.11 O ATOM 0 H GLU A 34 10.851 6.415 -7.788 1.00 42.03 H new ATOM 0 HA GLU A 34 13.542 7.528 -7.259 1.00 2.10 H new ATOM 0 HB2 GLU A 34 12.129 5.199 -5.907 1.00 52.54 H new ATOM 0 HB3 GLU A 34 13.653 5.921 -5.430 1.00 52.54 H new ATOM 0 HG2 GLU A 34 11.583 7.953 -5.538 1.00 43.34 H new ATOM 0 HG3 GLU A 34 11.053 6.609 -4.548 1.00 43.34 H new ATOM 650 N ASN A 42 7.834 5.383 -18.055 1.00 61.31 N ATOM 651 CA ASN A 42 7.568 4.975 -19.430 1.00 13.51 C ATOM 652 C ASN A 42 6.125 4.506 -19.588 1.00 73.03 C ATOM 653 O ASN A 42 5.665 3.625 -18.862 1.00 5.31 O ATOM 654 CB ASN A 42 8.528 3.860 -19.849 1.00 14.05 C ATOM 655 CG ASN A 42 9.967 4.333 -19.921 1.00 33.30 C ATOM 656 OD1 ASN A 42 10.373 4.973 -20.890 1.00 43.44 O ATOM 657 ND2 ASN A 42 10.745 4.017 -18.892 1.00 43.35 N ATOM 0 HA ASN A 42 7.723 5.839 -20.076 1.00 13.51 H new ATOM 0 HB2 ASN A 42 8.454 3.035 -19.140 1.00 14.05 H new ATOM 0 HB3 ASN A 42 8.227 3.472 -20.822 1.00 14.05 H new ATOM 0 HD21 ASN A 42 11.723 4.307 -18.884 1.00 43.35 H new ATOM 0 HD22 ASN A 42 10.365 3.484 -18.110 1.00 43.35 H new ATOM 664 N GLU A 43 5.416 5.100 -20.543 1.00 41.32 N ATOM 665 CA GLU A 43 4.025 4.743 -20.796 1.00 63.44 C ATOM 666 C GLU A 43 3.905 3.275 -21.198 1.00 45.44 C ATOM 667 O GLU A 43 4.462 2.850 -22.210 1.00 55.21 O ATOM 668 CB GLU A 43 3.438 5.633 -21.893 1.00 60.04 C ATOM 669 CG GLU A 43 2.018 5.261 -22.284 1.00 35.11 C ATOM 670 CD GLU A 43 1.522 6.035 -23.490 1.00 65.44 C ATOM 671 OE1 GLU A 43 1.859 7.232 -23.606 1.00 23.24 O ATOM 672 OE2 GLU A 43 0.799 5.444 -24.319 1.00 34.24 O ATOM 0 H GLU A 43 5.782 5.830 -21.154 1.00 41.32 H new ATOM 0 HA GLU A 43 3.464 4.897 -19.874 1.00 63.44 H new ATOM 0 HB2 GLU A 43 3.453 6.669 -21.555 1.00 60.04 H new ATOM 0 HB3 GLU A 43 4.076 5.576 -22.775 1.00 60.04 H new ATOM 0 HG2 GLU A 43 1.972 4.193 -22.499 1.00 35.11 H new ATOM 0 HG3 GLU A 43 1.353 5.445 -21.440 1.00 35.11 H new ATOM 679 N GLY A 44 3.175 2.506 -20.397 1.00 22.22 N ATOM 680 CA GLY A 44 2.996 1.095 -20.685 1.00 33.34 C ATOM 681 C GLY A 44 3.949 0.217 -19.898 1.00 71.22 C ATOM 682 O GLY A 44 3.980 -0.999 -20.085 1.00 52.13 O ATOM 0 H GLY A 44 2.704 2.835 -19.554 1.00 22.22 H new ATOM 0 HA2 GLY A 44 1.970 0.808 -20.456 1.00 33.34 H new ATOM 0 HA3 GLY A 44 3.145 0.923 -21.751 1.00 33.34 H new ATOM 686 N GLU A 45 4.730 0.834 -19.017 1.00 15.40 N ATOM 687 CA GLU A 45 5.690 0.100 -18.202 1.00 11.13 C ATOM 688 C GLU A 45 5.157 -0.106 -16.787 1.00 21.04 C ATOM 689 O GLU A 45 4.314 0.655 -16.312 1.00 15.22 O ATOM 690 CB GLU A 45 7.025 0.845 -18.152 1.00 44.11 C ATOM 691 CG GLU A 45 8.093 0.128 -17.342 1.00 54.14 C ATOM 692 CD GLU A 45 9.432 0.837 -17.385 1.00 42.41 C ATOM 693 OE1 GLU A 45 9.502 1.999 -16.932 1.00 43.20 O ATOM 694 OE2 GLU A 45 10.410 0.232 -17.871 1.00 72.44 O ATOM 0 H GLU A 45 4.717 1.840 -18.850 1.00 15.40 H new ATOM 0 HA GLU A 45 5.844 -0.877 -18.660 1.00 11.13 H new ATOM 0 HB2 GLU A 45 7.389 0.990 -19.169 1.00 44.11 H new ATOM 0 HB3 GLU A 45 6.863 1.836 -17.727 1.00 44.11 H new ATOM 0 HG2 GLU A 45 7.763 0.045 -16.306 1.00 54.14 H new ATOM 0 HG3 GLU A 45 8.211 -0.887 -17.721 1.00 54.14 H new ATOM 701 N HIS A 46 5.655 -1.141 -16.118 1.00 23.21 N ATOM 702 CA HIS A 46 5.230 -1.448 -14.757 1.00 21.41 C ATOM 703 C HIS A 46 6.040 -0.649 -13.741 1.00 41.51 C ATOM 704 O HIS A 46 7.246 -0.461 -13.903 1.00 11.42 O ATOM 705 CB HIS A 46 5.377 -2.945 -14.480 1.00 3.35 C ATOM 706 CG HIS A 46 4.909 -3.812 -15.608 1.00 4.15 C ATOM 707 ND1 HIS A 46 3.684 -4.444 -15.613 1.00 13.42 N ATOM 708 CD2 HIS A 46 5.510 -4.149 -16.773 1.00 30.33 C ATOM 709 CE1 HIS A 46 3.551 -5.134 -16.732 1.00 3.54 C ATOM 710 NE2 HIS A 46 4.646 -4.971 -17.453 1.00 73.31 N ATOM 0 H HIS A 46 6.353 -1.781 -16.496 1.00 23.21 H new ATOM 0 HA HIS A 46 4.181 -1.169 -14.659 1.00 21.41 H new ATOM 0 HB2 HIS A 46 6.424 -3.167 -14.273 1.00 3.35 H new ATOM 0 HB3 HIS A 46 4.814 -3.197 -13.581 1.00 3.35 H new ATOM 0 HD2 HIS A 46 6.487 -3.831 -17.106 1.00 30.33 H new ATOM 0 HE1 HIS A 46 2.694 -5.729 -17.010 1.00 3.54 H new ATOM 0 HE2 HIS A 46 4.821 -5.388 -18.367 1.00 73.31 H new ATOM 718 N VAL A 47 5.369 -0.179 -12.694 1.00 40.11 N ATOM 719 CA VAL A 47 6.026 0.600 -11.652 1.00 3.43 C ATOM 720 C VAL A 47 5.222 0.575 -10.357 1.00 52.40 C ATOM 721 O VAL A 47 3.994 0.647 -10.377 1.00 74.00 O ATOM 722 CB VAL A 47 6.230 2.063 -12.089 1.00 13.33 C ATOM 723 CG1 VAL A 47 7.413 2.178 -13.038 1.00 31.32 C ATOM 724 CG2 VAL A 47 4.964 2.607 -12.734 1.00 12.24 C ATOM 0 H VAL A 47 4.370 -0.324 -12.545 1.00 40.11 H new ATOM 0 HA VAL A 47 7.000 0.141 -11.480 1.00 3.43 H new ATOM 0 HB VAL A 47 6.446 2.661 -11.204 1.00 13.33 H new ATOM 0 HG11 VAL A 47 7.541 3.219 -13.335 1.00 31.32 H new ATOM 0 HG12 VAL A 47 8.316 1.830 -12.537 1.00 31.32 H new ATOM 0 HG13 VAL A 47 7.231 1.568 -13.922 1.00 31.32 H new ATOM 0 HG21 VAL A 47 5.126 3.642 -13.037 1.00 12.24 H new ATOM 0 HG22 VAL A 47 4.715 2.007 -13.610 1.00 12.24 H new ATOM 0 HG23 VAL A 47 4.143 2.562 -12.018 1.00 12.24 H new ATOM 734 N GLU A 48 5.924 0.474 -9.232 1.00 75.25 N ATOM 735 CA GLU A 48 5.273 0.439 -7.928 1.00 4.13 C ATOM 736 C GLU A 48 5.288 1.819 -7.276 1.00 23.34 C ATOM 737 O GLU A 48 6.342 2.440 -7.136 1.00 12.32 O ATOM 738 CB GLU A 48 5.965 -0.576 -7.015 1.00 43.13 C ATOM 739 CG GLU A 48 5.665 -0.372 -5.540 1.00 1.32 C ATOM 740 CD GLU A 48 6.193 -1.500 -4.676 1.00 34.54 C ATOM 741 OE1 GLU A 48 7.428 -1.609 -4.529 1.00 12.44 O ATOM 742 OE2 GLU A 48 5.369 -2.276 -4.146 1.00 0.32 O ATOM 0 H GLU A 48 6.942 0.415 -9.198 1.00 75.25 H new ATOM 0 HA GLU A 48 4.236 0.137 -8.075 1.00 4.13 H new ATOM 0 HB2 GLU A 48 5.657 -1.581 -7.304 1.00 43.13 H new ATOM 0 HB3 GLU A 48 7.042 -0.516 -7.170 1.00 43.13 H new ATOM 0 HG2 GLU A 48 6.105 0.569 -5.210 1.00 1.32 H new ATOM 0 HG3 GLU A 48 4.587 -0.287 -5.401 1.00 1.32 H new ATOM 749 N PHE A 49 4.112 2.292 -6.879 1.00 35.32 N ATOM 750 CA PHE A 49 3.988 3.598 -6.243 1.00 12.12 C ATOM 751 C PHE A 49 3.437 3.463 -4.826 1.00 41.41 C ATOM 752 O PHE A 49 2.631 2.578 -4.545 1.00 34.32 O ATOM 753 CB PHE A 49 3.078 4.508 -7.071 1.00 44.12 C ATOM 754 CG PHE A 49 1.751 3.888 -7.403 1.00 65.32 C ATOM 755 CD1 PHE A 49 1.632 3.001 -8.461 1.00 52.13 C ATOM 756 CD2 PHE A 49 0.624 4.191 -6.657 1.00 60.41 C ATOM 757 CE1 PHE A 49 0.412 2.429 -8.769 1.00 53.53 C ATOM 758 CE2 PHE A 49 -0.599 3.622 -6.960 1.00 63.22 C ATOM 759 CZ PHE A 49 -0.705 2.739 -8.017 1.00 44.22 C ATOM 0 H PHE A 49 3.231 1.790 -6.986 1.00 35.32 H new ATOM 0 HA PHE A 49 4.982 4.043 -6.187 1.00 12.12 H new ATOM 0 HB2 PHE A 49 2.910 5.435 -6.523 1.00 44.12 H new ATOM 0 HB3 PHE A 49 3.588 4.773 -7.997 1.00 44.12 H new ATOM 0 HD1 PHE A 49 2.502 2.754 -9.051 1.00 52.13 H new ATOM 0 HD2 PHE A 49 0.702 4.880 -5.829 1.00 60.41 H new ATOM 0 HE1 PHE A 49 0.332 1.740 -9.597 1.00 53.53 H new ATOM 0 HE2 PHE A 49 -1.470 3.868 -6.371 1.00 63.22 H new ATOM 0 HZ PHE A 49 -1.659 2.292 -8.255 1.00 44.22 H new ATOM 769 N GLU A 50 3.880 4.349 -3.939 1.00 30.32 N ATOM 770 CA GLU A 50 3.433 4.328 -2.551 1.00 74.31 C ATOM 771 C GLU A 50 2.458 5.469 -2.276 1.00 42.42 C ATOM 772 O GLU A 50 2.868 6.598 -2.006 1.00 14.52 O ATOM 773 CB GLU A 50 4.631 4.426 -1.604 1.00 74.12 C ATOM 774 CG GLU A 50 4.715 3.281 -0.608 1.00 54.53 C ATOM 775 CD GLU A 50 5.413 3.678 0.678 1.00 31.31 C ATOM 776 OE1 GLU A 50 5.192 4.813 1.148 1.00 3.32 O ATOM 777 OE2 GLU A 50 6.180 2.851 1.215 1.00 41.12 O ATOM 0 H GLU A 50 4.547 5.089 -4.157 1.00 30.32 H new ATOM 0 HA GLU A 50 2.918 3.383 -2.376 1.00 74.31 H new ATOM 0 HB2 GLU A 50 5.548 4.452 -2.193 1.00 74.12 H new ATOM 0 HB3 GLU A 50 4.576 5.368 -1.058 1.00 74.12 H new ATOM 0 HG2 GLU A 50 3.709 2.930 -0.378 1.00 54.53 H new ATOM 0 HG3 GLU A 50 5.248 2.446 -1.064 1.00 54.53 H new ATOM 784 N VAL A 51 1.166 5.167 -2.348 1.00 32.30 N ATOM 785 CA VAL A 51 0.132 6.166 -2.107 1.00 10.23 C ATOM 786 C VAL A 51 0.192 6.684 -0.674 1.00 42.32 C ATOM 787 O VAL A 51 0.116 5.910 0.279 1.00 12.44 O ATOM 788 CB VAL A 51 -1.273 5.596 -2.376 1.00 54.42 C ATOM 789 CG1 VAL A 51 -1.409 5.176 -3.832 1.00 32.03 C ATOM 790 CG2 VAL A 51 -1.561 4.428 -1.446 1.00 74.30 C ATOM 0 H VAL A 51 0.810 4.238 -2.572 1.00 32.30 H new ATOM 0 HA VAL A 51 0.320 6.989 -2.797 1.00 10.23 H new ATOM 0 HB VAL A 51 -2.007 6.377 -2.178 1.00 54.42 H new ATOM 0 HG11 VAL A 51 -2.408 4.776 -4.003 1.00 32.03 H new ATOM 0 HG12 VAL A 51 -1.249 6.040 -4.476 1.00 32.03 H new ATOM 0 HG13 VAL A 51 -0.667 4.411 -4.061 1.00 32.03 H new ATOM 0 HG21 VAL A 51 -2.558 4.038 -1.650 1.00 74.30 H new ATOM 0 HG22 VAL A 51 -0.823 3.642 -1.609 1.00 74.30 H new ATOM 0 HG23 VAL A 51 -1.508 4.766 -0.411 1.00 74.30 H new ATOM 800 N GLU A 52 0.329 7.999 -0.531 1.00 62.13 N ATOM 801 CA GLU A 52 0.400 8.620 0.786 1.00 51.20 C ATOM 802 C GLU A 52 -0.797 9.537 1.020 1.00 34.22 C ATOM 803 O GLU A 52 -1.471 9.971 0.086 1.00 73.34 O ATOM 804 CB GLU A 52 1.700 9.414 0.931 1.00 51.13 C ATOM 805 CG GLU A 52 2.723 8.747 1.834 1.00 22.14 C ATOM 806 CD GLU A 52 3.382 9.723 2.790 1.00 61.22 C ATOM 807 OE1 GLU A 52 2.708 10.686 3.212 1.00 71.24 O ATOM 808 OE2 GLU A 52 4.571 9.524 3.115 1.00 0.04 O ATOM 0 H GLU A 52 0.393 8.654 -1.310 1.00 62.13 H new ATOM 0 HA GLU A 52 0.381 7.828 1.534 1.00 51.20 H new ATOM 0 HB2 GLU A 52 2.139 9.559 -0.056 1.00 51.13 H new ATOM 0 HB3 GLU A 52 1.469 10.403 1.326 1.00 51.13 H new ATOM 0 HG2 GLU A 52 2.237 7.956 2.406 1.00 22.14 H new ATOM 0 HG3 GLU A 52 3.489 8.272 1.221 1.00 22.14 H new ATOM 815 N PRO A 53 -1.070 9.839 2.298 1.00 22.34 N ATOM 816 CA PRO A 53 -2.186 10.706 2.686 1.00 10.13 C ATOM 817 C PRO A 53 -1.955 12.160 2.290 1.00 52.34 C ATOM 818 O PRO A 53 -2.343 12.586 1.202 1.00 5.24 O ATOM 819 CB PRO A 53 -2.229 10.568 4.210 1.00 15.12 C ATOM 820 CG PRO A 53 -0.841 10.190 4.596 1.00 11.31 C ATOM 821 CD PRO A 53 -0.309 9.357 3.463 1.00 4.03 C ATOM 0 HA PRO A 53 -3.115 10.421 2.192 1.00 10.13 H new ATOM 0 HB2 PRO A 53 -2.531 11.502 4.684 1.00 15.12 H new ATOM 0 HB3 PRO A 53 -2.947 9.808 4.518 1.00 15.12 H new ATOM 0 HG2 PRO A 53 -0.225 11.075 4.753 1.00 11.31 H new ATOM 0 HG3 PRO A 53 -0.835 9.628 5.530 1.00 11.31 H new ATOM 0 HD2 PRO A 53 0.763 9.499 3.329 1.00 4.03 H new ATOM 0 HD3 PRO A 53 -0.471 8.293 3.636 1.00 4.03 H new ATOM 829 N GLY A 54 -1.321 12.918 3.179 1.00 2.30 N ATOM 830 CA GLY A 54 -1.049 14.317 2.902 1.00 33.24 C ATOM 831 C GLY A 54 0.111 14.504 1.945 1.00 22.24 C ATOM 832 O GLY A 54 1.089 15.178 2.269 1.00 0.11 O ATOM 0 H GLY A 54 -0.991 12.589 4.086 1.00 2.30 H new ATOM 0 HA2 GLY A 54 -1.941 14.781 2.481 1.00 33.24 H new ATOM 0 HA3 GLY A 54 -0.832 14.834 3.837 1.00 33.24 H new ATOM 836 N ARG A 55 0.005 13.904 0.764 1.00 15.11 N ATOM 837 CA ARG A 55 1.055 14.006 -0.242 1.00 31.42 C ATOM 838 C ARG A 55 0.467 14.343 -1.609 1.00 45.21 C ATOM 839 O ARG A 55 1.017 15.159 -2.348 1.00 12.33 O ATOM 840 CB ARG A 55 1.842 12.696 -0.322 1.00 52.22 C ATOM 841 CG ARG A 55 3.245 12.793 0.253 1.00 64.21 C ATOM 842 CD ARG A 55 3.226 13.297 1.687 1.00 21.05 C ATOM 843 NE ARG A 55 4.426 12.905 2.421 1.00 4.35 N ATOM 844 CZ ARG A 55 4.656 13.240 3.686 1.00 21.54 C ATOM 845 NH1 ARG A 55 3.772 13.967 4.354 1.00 12.34 N ATOM 846 NH2 ARG A 55 5.772 12.845 4.286 1.00 42.11 N ATOM 0 H ARG A 55 -0.798 13.342 0.480 1.00 15.11 H new ATOM 0 HA ARG A 55 1.729 14.810 0.052 1.00 31.42 H new ATOM 0 HB2 ARG A 55 1.293 11.919 0.210 1.00 52.22 H new ATOM 0 HB3 ARG A 55 1.906 12.384 -1.364 1.00 52.22 H new ATOM 0 HG2 ARG A 55 3.723 11.814 0.217 1.00 64.21 H new ATOM 0 HG3 ARG A 55 3.846 13.464 -0.362 1.00 64.21 H new ATOM 0 HD2 ARG A 55 3.139 14.384 1.688 1.00 21.05 H new ATOM 0 HD3 ARG A 55 2.345 12.906 2.197 1.00 21.05 H new ATOM 0 HE ARG A 55 5.126 12.343 1.936 1.00 4.35 H new ATOM 0 HH11 ARG A 55 2.912 14.271 3.897 1.00 12.34 H new ATOM 0 HH12 ARG A 55 3.951 14.223 5.325 1.00 12.34 H new ATOM 0 HH21 ARG A 55 6.454 12.284 3.776 1.00 42.11 H new ATOM 0 HH22 ARG A 55 5.948 13.103 5.257 1.00 42.11 H new ATOM 860 N GLY A 56 -0.653 13.708 -1.939 1.00 52.33 N ATOM 861 CA GLY A 56 -1.296 13.954 -3.217 1.00 11.11 C ATOM 862 C GLY A 56 -2.375 15.015 -3.129 1.00 3.44 C ATOM 863 O GLY A 56 -3.194 15.003 -2.211 1.00 75.54 O ATOM 0 H GLY A 56 -1.127 13.028 -1.345 1.00 52.33 H new ATOM 0 HA2 GLY A 56 -0.545 14.263 -3.944 1.00 11.11 H new ATOM 0 HA3 GLY A 56 -1.733 13.026 -3.585 1.00 11.11 H new ATOM 867 N GLY A 57 -2.374 15.939 -4.085 1.00 2.30 N ATOM 868 CA GLY A 57 -3.363 17.001 -4.092 1.00 32.13 C ATOM 869 C GLY A 57 -4.772 16.482 -3.885 1.00 72.31 C ATOM 870 O GLY A 57 -5.605 17.149 -3.271 1.00 5.42 O ATOM 0 H GLY A 57 -1.706 15.971 -4.855 1.00 2.30 H new ATOM 0 HA2 GLY A 57 -3.125 17.720 -3.308 1.00 32.13 H new ATOM 0 HA3 GLY A 57 -3.311 17.535 -5.041 1.00 32.13 H new ATOM 874 N LYS A 58 -5.042 15.287 -4.401 1.00 14.34 N ATOM 875 CA LYS A 58 -6.361 14.678 -4.271 1.00 25.33 C ATOM 876 C LYS A 58 -6.392 13.693 -3.106 1.00 71.13 C ATOM 877 O LYS A 58 -7.455 13.387 -2.568 1.00 73.44 O ATOM 878 CB LYS A 58 -6.744 13.962 -5.568 1.00 15.40 C ATOM 879 CG LYS A 58 -6.909 14.898 -6.753 1.00 14.53 C ATOM 880 CD LYS A 58 -8.349 15.362 -6.901 1.00 2.43 C ATOM 881 CE LYS A 58 -8.500 16.832 -6.541 1.00 53.50 C ATOM 882 NZ LYS A 58 -8.303 17.716 -7.724 1.00 35.15 N ATOM 0 H LYS A 58 -4.365 14.721 -4.913 1.00 14.34 H new ATOM 0 HA LYS A 58 -7.083 15.471 -4.074 1.00 25.33 H new ATOM 0 HB2 LYS A 58 -5.980 13.222 -5.804 1.00 15.40 H new ATOM 0 HB3 LYS A 58 -7.676 13.419 -5.412 1.00 15.40 H new ATOM 0 HG2 LYS A 58 -6.258 15.763 -6.628 1.00 14.53 H new ATOM 0 HG3 LYS A 58 -6.594 14.391 -7.665 1.00 14.53 H new ATOM 0 HD2 LYS A 58 -8.681 15.202 -7.927 1.00 2.43 H new ATOM 0 HD3 LYS A 58 -8.994 14.761 -6.260 1.00 2.43 H new ATOM 0 HE2 LYS A 58 -9.491 17.003 -6.121 1.00 53.50 H new ATOM 0 HE3 LYS A 58 -7.777 17.093 -5.768 1.00 53.50 H new ATOM 0 HZ1 LYS A 58 -8.414 18.710 -7.437 1.00 35.15 H new ATOM 0 HZ2 LYS A 58 -7.348 17.572 -8.110 1.00 35.15 H new ATOM 0 HZ3 LYS A 58 -9.009 17.485 -8.452 1.00 35.15 H new ATOM 896 N GLY A 59 -5.218 13.201 -2.721 1.00 35.11 N ATOM 897 CA GLY A 59 -5.135 12.257 -1.622 1.00 4.13 C ATOM 898 C GLY A 59 -3.967 11.301 -1.766 1.00 73.12 C ATOM 899 O GLY A 59 -2.848 11.584 -1.338 1.00 15.24 O ATOM 0 H GLY A 59 -4.324 13.439 -3.150 1.00 35.11 H new ATOM 0 HA2 GLY A 59 -5.040 12.804 -0.684 1.00 4.13 H new ATOM 0 HA3 GLY A 59 -6.062 11.687 -1.566 1.00 4.13 H new ATOM 903 N PRO A 60 -4.223 10.137 -2.382 1.00 14.11 N ATOM 904 CA PRO A 60 -3.198 9.112 -2.595 1.00 24.22 C ATOM 905 C PRO A 60 -2.156 9.539 -3.623 1.00 24.11 C ATOM 906 O PRO A 60 -2.470 9.719 -4.799 1.00 45.31 O ATOM 907 CB PRO A 60 -3.997 7.912 -3.110 1.00 3.20 C ATOM 908 CG PRO A 60 -5.216 8.506 -3.727 1.00 63.12 C ATOM 909 CD PRO A 60 -5.534 9.733 -2.918 1.00 61.21 C ATOM 0 HA PRO A 60 -2.633 8.906 -1.686 1.00 24.22 H new ATOM 0 HB2 PRO A 60 -3.424 7.338 -3.838 1.00 3.20 H new ATOM 0 HB3 PRO A 60 -4.255 7.231 -2.299 1.00 3.20 H new ATOM 0 HG2 PRO A 60 -5.039 8.762 -4.772 1.00 63.12 H new ATOM 0 HG3 PRO A 60 -6.046 7.800 -3.708 1.00 63.12 H new ATOM 0 HD2 PRO A 60 -5.975 10.517 -3.533 1.00 61.21 H new ATOM 0 HD3 PRO A 60 -6.245 9.516 -2.121 1.00 61.21 H new ATOM 917 N GLN A 61 -0.916 9.698 -3.171 1.00 42.21 N ATOM 918 CA GLN A 61 0.172 10.105 -4.053 1.00 72.52 C ATOM 919 C GLN A 61 1.261 9.038 -4.101 1.00 2.31 C ATOM 920 O GLN A 61 1.423 8.260 -3.162 1.00 34.52 O ATOM 921 CB GLN A 61 0.764 11.436 -3.587 1.00 64.53 C ATOM 922 CG GLN A 61 2.270 11.531 -3.777 1.00 54.14 C ATOM 923 CD GLN A 61 2.658 11.861 -5.205 1.00 73.33 C ATOM 924 OE1 GLN A 61 3.480 11.173 -5.812 1.00 14.21 O ATOM 925 NE2 GLN A 61 2.067 12.917 -5.751 1.00 12.42 N ATOM 0 H GLN A 61 -0.640 9.551 -2.200 1.00 42.21 H new ATOM 0 HA GLN A 61 -0.234 10.229 -5.057 1.00 72.52 H new ATOM 0 HB2 GLN A 61 0.285 12.248 -4.133 1.00 64.53 H new ATOM 0 HB3 GLN A 61 0.529 11.579 -2.532 1.00 64.53 H new ATOM 0 HG2 GLN A 61 2.669 12.295 -3.110 1.00 54.14 H new ATOM 0 HG3 GLN A 61 2.729 10.585 -3.489 1.00 54.14 H new ATOM 0 HE21 GLN A 61 1.392 13.459 -5.212 1.00 12.42 H new ATOM 0 HE22 GLN A 61 2.288 13.186 -6.710 1.00 12.42 H new ATOM 934 N ALA A 62 2.006 9.009 -5.201 1.00 41.21 N ATOM 935 CA ALA A 62 3.081 8.040 -5.370 1.00 63.43 C ATOM 936 C ALA A 62 4.312 8.438 -4.562 1.00 35.50 C ATOM 937 O ALA A 62 5.405 8.586 -5.108 1.00 50.11 O ATOM 938 CB ALA A 62 3.438 7.898 -6.843 1.00 12.53 C ATOM 0 H ALA A 62 1.885 9.646 -5.988 1.00 41.21 H new ATOM 0 HA ALA A 62 2.730 7.078 -4.998 1.00 63.43 H new ATOM 0 HB1 ALA A 62 4.242 7.171 -6.954 1.00 12.53 H new ATOM 0 HB2 ALA A 62 2.563 7.559 -7.398 1.00 12.53 H new ATOM 0 HB3 ALA A 62 3.764 8.862 -7.233 1.00 12.53 H new ATOM 944 N LYS A 63 4.126 8.610 -3.258 1.00 24.44 N ATOM 945 CA LYS A 63 5.221 8.990 -2.373 1.00 11.05 C ATOM 946 C LYS A 63 6.502 8.250 -2.743 1.00 44.31 C ATOM 947 O LYS A 63 7.571 8.852 -2.847 1.00 43.42 O ATOM 948 CB LYS A 63 4.853 8.696 -0.917 1.00 35.14 C ATOM 949 CG LYS A 63 5.988 8.945 0.060 1.00 4.25 C ATOM 950 CD LYS A 63 5.924 10.346 0.645 1.00 15.14 C ATOM 951 CE LYS A 63 6.184 11.405 -0.415 1.00 14.33 C ATOM 952 NZ LYS A 63 7.427 11.125 -1.185 1.00 52.33 N ATOM 0 H LYS A 63 3.227 8.492 -2.790 1.00 24.44 H new ATOM 0 HA LYS A 63 5.394 10.060 -2.489 1.00 11.05 H new ATOM 0 HB2 LYS A 63 4.000 9.313 -0.635 1.00 35.14 H new ATOM 0 HB3 LYS A 63 4.535 7.657 -0.834 1.00 35.14 H new ATOM 0 HG2 LYS A 63 5.944 8.211 0.865 1.00 4.25 H new ATOM 0 HG3 LYS A 63 6.943 8.805 -0.447 1.00 4.25 H new ATOM 0 HD2 LYS A 63 4.944 10.510 1.092 1.00 15.14 H new ATOM 0 HD3 LYS A 63 6.659 10.442 1.444 1.00 15.14 H new ATOM 0 HE2 LYS A 63 5.336 11.451 -1.098 1.00 14.33 H new ATOM 0 HE3 LYS A 63 6.264 12.383 0.060 1.00 14.33 H new ATOM 0 HZ1 LYS A 63 7.699 11.971 -1.725 1.00 52.33 H new ATOM 0 HZ2 LYS A 63 8.193 10.872 -0.528 1.00 52.33 H new ATOM 0 HZ3 LYS A 63 7.259 10.336 -1.841 1.00 52.33 H new ATOM 966 N LYS A 64 6.388 6.942 -2.943 1.00 21.35 N ATOM 967 CA LYS A 64 7.536 6.119 -3.305 1.00 5.35 C ATOM 968 C LYS A 64 7.252 5.314 -4.568 1.00 70.41 C ATOM 969 O LYS A 64 6.470 4.363 -4.547 1.00 52.15 O ATOM 970 CB LYS A 64 7.896 5.175 -2.155 1.00 42.11 C ATOM 971 CG LYS A 64 9.380 5.148 -1.832 1.00 61.11 C ATOM 972 CD LYS A 64 9.775 3.859 -1.131 1.00 34.20 C ATOM 973 CE LYS A 64 11.234 3.512 -1.382 1.00 2.12 C ATOM 974 NZ LYS A 64 12.146 4.263 -0.475 1.00 44.14 N ATOM 0 H LYS A 64 5.511 6.428 -2.860 1.00 21.35 H new ATOM 0 HA LYS A 64 8.379 6.782 -3.500 1.00 5.35 H new ATOM 0 HB2 LYS A 64 7.344 5.474 -1.264 1.00 42.11 H new ATOM 0 HB3 LYS A 64 7.569 4.166 -2.408 1.00 42.11 H new ATOM 0 HG2 LYS A 64 9.955 5.254 -2.752 1.00 61.11 H new ATOM 0 HG3 LYS A 64 9.631 5.999 -1.199 1.00 61.11 H new ATOM 0 HD2 LYS A 64 9.603 3.959 -0.059 1.00 34.20 H new ATOM 0 HD3 LYS A 64 9.141 3.044 -1.481 1.00 34.20 H new ATOM 0 HE2 LYS A 64 11.382 2.441 -1.241 1.00 2.12 H new ATOM 0 HE3 LYS A 64 11.487 3.735 -2.418 1.00 2.12 H new ATOM 0 HZ1 LYS A 64 13.131 3.999 -0.677 1.00 44.14 H new ATOM 0 HZ2 LYS A 64 12.023 5.284 -0.627 1.00 44.14 H new ATOM 0 HZ3 LYS A 64 11.921 4.031 0.513 1.00 44.14 H new ATOM 988 N VAL A 65 7.893 5.699 -5.667 1.00 61.21 N ATOM 989 CA VAL A 65 7.711 5.011 -6.939 1.00 72.54 C ATOM 990 C VAL A 65 8.966 4.240 -7.332 1.00 62.21 C ATOM 991 O VAL A 65 10.085 4.704 -7.114 1.00 25.23 O ATOM 992 CB VAL A 65 7.355 5.999 -8.066 1.00 71.41 C ATOM 993 CG1 VAL A 65 8.186 5.714 -9.308 1.00 53.40 C ATOM 994 CG2 VAL A 65 5.868 5.932 -8.382 1.00 44.33 C ATOM 0 H VAL A 65 8.543 6.484 -5.702 1.00 61.21 H new ATOM 0 HA VAL A 65 6.886 4.312 -6.805 1.00 72.54 H new ATOM 0 HB VAL A 65 7.586 7.009 -7.728 1.00 71.41 H new ATOM 0 HG11 VAL A 65 7.921 6.422 -10.093 1.00 53.40 H new ATOM 0 HG12 VAL A 65 9.244 5.817 -9.069 1.00 53.40 H new ATOM 0 HG13 VAL A 65 7.989 4.699 -9.653 1.00 53.40 H new ATOM 0 HG21 VAL A 65 5.634 6.636 -9.180 1.00 44.33 H new ATOM 0 HG22 VAL A 65 5.609 4.922 -8.701 1.00 44.33 H new ATOM 0 HG23 VAL A 65 5.295 6.189 -7.491 1.00 44.33 H new ATOM 1004 N ARG A 66 8.772 3.060 -7.913 1.00 43.42 N ATOM 1005 CA ARG A 66 9.889 2.224 -8.336 1.00 42.31 C ATOM 1006 C ARG A 66 9.692 1.738 -9.769 1.00 21.32 C ATOM 1007 O ARG A 66 8.572 1.441 -10.186 1.00 3.24 O ATOM 1008 CB ARG A 66 10.042 1.027 -7.396 1.00 43.11 C ATOM 1009 CG ARG A 66 10.427 1.412 -5.977 1.00 15.31 C ATOM 1010 CD ARG A 66 11.361 0.386 -5.355 1.00 13.33 C ATOM 1011 NE ARG A 66 12.703 0.451 -5.926 1.00 61.32 N ATOM 1012 CZ ARG A 66 13.576 1.411 -5.645 1.00 4.34 C ATOM 1013 NH1 ARG A 66 13.250 2.383 -4.803 1.00 61.43 N ATOM 1014 NH2 ARG A 66 14.779 1.401 -6.205 1.00 2.21 N ATOM 0 H ARG A 66 7.852 2.662 -8.101 1.00 43.42 H new ATOM 0 HA ARG A 66 10.797 2.826 -8.297 1.00 42.31 H new ATOM 0 HB2 ARG A 66 9.104 0.473 -7.371 1.00 43.11 H new ATOM 0 HB3 ARG A 66 10.799 0.354 -7.799 1.00 43.11 H new ATOM 0 HG2 ARG A 66 10.910 2.389 -5.982 1.00 15.31 H new ATOM 0 HG3 ARG A 66 9.528 1.504 -5.367 1.00 15.31 H new ATOM 0 HD2 ARG A 66 11.416 0.551 -4.279 1.00 13.33 H new ATOM 0 HD3 ARG A 66 10.952 -0.613 -5.503 1.00 13.33 H new ATOM 0 HE ARG A 66 12.986 -0.282 -6.577 1.00 61.32 H new ATOM 0 HH11 ARG A 66 12.327 2.394 -4.370 1.00 61.43 H new ATOM 0 HH12 ARG A 66 13.923 3.119 -4.589 1.00 61.43 H new ATOM 0 HH21 ARG A 66 15.034 0.655 -6.852 1.00 2.21 H new ATOM 0 HH22 ARG A 66 15.449 2.139 -5.988 1.00 2.21 H new ATOM 1028 N ARG A 67 10.787 1.659 -10.517 1.00 63.15 N ATOM 1029 CA ARG A 67 10.735 1.210 -11.904 1.00 14.23 C ATOM 1030 C ARG A 67 10.615 -0.309 -11.979 1.00 62.12 C ATOM 1031 O ARG A 67 11.307 -1.032 -11.262 1.00 22.20 O ATOM 1032 CB ARG A 67 11.982 1.673 -12.659 1.00 74.35 C ATOM 1033 CG ARG A 67 11.825 3.034 -13.318 1.00 22.24 C ATOM 1034 CD ARG A 67 11.256 2.911 -14.722 1.00 52.23 C ATOM 1035 NE ARG A 67 12.169 2.215 -15.624 1.00 44.14 N ATOM 1036 CZ ARG A 67 13.215 2.795 -16.203 1.00 3.15 C ATOM 1037 NH1 ARG A 67 13.479 4.074 -15.973 1.00 53.14 N ATOM 1038 NH2 ARG A 67 14.001 2.095 -17.011 1.00 55.13 N ATOM 0 H ARG A 67 11.721 1.900 -10.186 1.00 63.15 H new ATOM 0 HA ARG A 67 9.853 1.650 -12.370 1.00 14.23 H new ATOM 0 HB2 ARG A 67 12.823 1.709 -11.967 1.00 74.35 H new ATOM 0 HB3 ARG A 67 12.229 0.935 -13.423 1.00 74.35 H new ATOM 0 HG2 ARG A 67 11.169 3.659 -12.712 1.00 22.24 H new ATOM 0 HG3 ARG A 67 12.793 3.533 -13.359 1.00 22.24 H new ATOM 0 HD2 ARG A 67 10.307 2.376 -14.683 1.00 52.23 H new ATOM 0 HD3 ARG A 67 11.045 3.905 -15.116 1.00 52.23 H new ATOM 0 HE ARG A 67 11.994 1.229 -15.821 1.00 44.14 H new ATOM 0 HH11 ARG A 67 12.879 4.615 -15.350 1.00 53.14 H new ATOM 0 HH12 ARG A 67 14.282 4.517 -16.419 1.00 53.14 H new ATOM 0 HH21 ARG A 67 13.803 1.110 -17.188 1.00 55.13 H new ATOM 0 HH22 ARG A 67 14.804 2.542 -17.455 1.00 55.13 H new ATOM 1052 N ILE A 68 9.733 -0.785 -12.851 1.00 62.44 N ATOM 1053 CA ILE A 68 9.524 -2.218 -13.020 1.00 51.15 C ATOM 1054 C ILE A 68 9.341 -2.577 -14.491 1.00 55.12 C ATOM 1055 O ILE A 68 8.307 -2.278 -15.090 1.00 63.01 O ATOM 1056 CB ILE A 68 8.297 -2.705 -12.228 1.00 34.01 C ATOM 1057 CG1 ILE A 68 8.291 -2.091 -10.826 1.00 71.33 C ATOM 1058 CG2 ILE A 68 8.287 -4.224 -12.147 1.00 23.22 C ATOM 1059 CD1 ILE A 68 9.343 -2.673 -9.908 1.00 13.32 C ATOM 0 H ILE A 68 9.152 -0.200 -13.451 1.00 62.44 H new ATOM 0 HA ILE A 68 10.415 -2.714 -12.635 1.00 51.15 H new ATOM 0 HB ILE A 68 7.396 -2.383 -12.749 1.00 34.01 H new ATOM 0 HG12 ILE A 68 8.447 -1.015 -10.908 1.00 71.33 H new ATOM 0 HG13 ILE A 68 7.308 -2.237 -10.378 1.00 71.33 H new ATOM 0 HG21 ILE A 68 7.413 -4.553 -11.584 1.00 23.22 H new ATOM 0 HG22 ILE A 68 8.249 -4.642 -13.153 1.00 23.22 H new ATOM 0 HG23 ILE A 68 9.192 -4.568 -11.646 1.00 23.22 H new ATOM 0 HD11 ILE A 68 9.281 -2.192 -8.932 1.00 13.32 H new ATOM 0 HD12 ILE A 68 9.175 -3.744 -9.796 1.00 13.32 H new ATOM 0 HD13 ILE A 68 10.332 -2.503 -10.334 1.00 13.32 H new