USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 309 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 1 GLY N :NH3+ 142:sc= 0.00822 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.209 USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 164:sc= 0.936 (180deg=0.784) USER MOD Single : A 23 ASN : amide:sc= -0.116 X(o=-0.12,f=-0.002) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 GLN : amide:sc= -0.0923 K(o=-0.092,f=-2!) USER MOD Single : A 31 SER OG : rot -75:sc= 1.27 USER MOD Single : A 34 ASN : amide:sc= -0.0157 X(o=-0.016,f=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 HIS : no HD1:sc= -0.139 X(o=-0.14,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -26.736 3.016 9.997 1.00 52.30 N ATOM 2 CA GLY A 1 -25.917 2.428 8.955 1.00 55.14 C ATOM 3 C GLY A 1 -25.417 3.457 7.960 1.00 53.54 C ATOM 4 O GLY A 1 -26.147 4.375 7.587 1.00 62.04 O ATOM 0 H1 GLY A 1 -27.520 2.372 10.227 1.00 52.30 H new ATOM 0 H2 GLY A 1 -26.157 3.174 10.846 1.00 52.30 H new ATOM 0 H3 GLY A 1 -27.120 3.924 9.666 1.00 52.30 H new ATOM 0 HA2 GLY A 1 -25.065 1.922 9.409 1.00 55.14 H new ATOM 0 HA3 GLY A 1 -26.495 1.669 8.428 1.00 55.14 H new ATOM 8 N THR A 2 -24.170 3.302 7.528 1.00 30.54 N ATOM 9 CA THR A 2 -23.573 4.227 6.572 1.00 13.52 C ATOM 10 C THR A 2 -22.170 3.778 6.175 1.00 3.30 C ATOM 11 O THR A 2 -21.312 4.601 5.858 1.00 52.14 O ATOM 12 CB THR A 2 -23.500 5.655 7.141 1.00 63.33 C ATOM 13 OG1 THR A 2 -23.622 5.620 8.568 1.00 25.51 O ATOM 14 CG2 THR A 2 -24.599 6.528 6.556 1.00 11.03 C ATOM 0 H THR A 2 -23.554 2.545 7.824 1.00 30.54 H new ATOM 0 HA THR A 2 -24.215 4.228 5.691 1.00 13.52 H new ATOM 0 HB THR A 2 -22.535 6.082 6.868 1.00 63.33 H new ATOM 0 HG1 THR A 2 -23.573 6.532 8.923 1.00 25.51 H new ATOM 0 HG21 THR A 2 -24.527 7.532 6.973 1.00 11.03 H new ATOM 0 HG22 THR A 2 -24.488 6.576 5.473 1.00 11.03 H new ATOM 0 HG23 THR A 2 -25.572 6.102 6.802 1.00 11.03 H new ATOM 22 N TRP A 3 -21.945 2.467 6.196 1.00 21.33 N ATOM 23 CA TRP A 3 -20.646 1.911 5.837 1.00 12.33 C ATOM 24 C TRP A 3 -20.396 2.036 4.339 1.00 12.42 C ATOM 25 O TRP A 3 -19.248 2.086 3.893 1.00 74.44 O ATOM 26 CB TRP A 3 -20.564 0.444 6.262 1.00 21.13 C ATOM 27 CG TRP A 3 -20.587 0.253 7.748 1.00 73.00 C ATOM 28 CD1 TRP A 3 -21.633 -0.203 8.499 1.00 61.42 C ATOM 29 CD2 TRP A 3 -19.517 0.513 8.661 1.00 60.35 C ATOM 30 NE1 TRP A 3 -21.278 -0.240 9.826 1.00 30.41 N ATOM 31 CE2 TRP A 3 -19.984 0.193 9.952 1.00 42.02 C ATOM 32 CE3 TRP A 3 -18.209 0.982 8.517 1.00 64.24 C ATOM 33 CZ2 TRP A 3 -19.188 0.331 11.087 1.00 4.32 C ATOM 34 CZ3 TRP A 3 -17.421 1.120 9.644 1.00 23.24 C ATOM 35 CH2 TRP A 3 -17.911 0.793 10.915 1.00 31.45 C ATOM 0 H TRP A 3 -22.644 1.772 6.457 1.00 21.33 H new ATOM 0 HA TRP A 3 -19.877 2.478 6.361 1.00 12.33 H new ATOM 0 HB2 TRP A 3 -21.398 -0.102 5.820 1.00 21.13 H new ATOM 0 HB3 TRP A 3 -19.649 0.008 5.861 1.00 21.13 H new ATOM 0 HD1 TRP A 3 -22.597 -0.492 8.107 1.00 61.42 H new ATOM 0 HE1 TRP A 3 -21.880 -0.541 10.593 1.00 30.41 H new ATOM 0 HE3 TRP A 3 -17.820 1.233 7.541 1.00 64.24 H new ATOM 0 HZ2 TRP A 3 -19.565 0.082 12.068 1.00 4.32 H new ATOM 0 HZ3 TRP A 3 -16.410 1.486 9.543 1.00 23.24 H new ATOM 0 HH2 TRP A 3 -17.269 0.908 11.776 1.00 31.45 H new ATOM 46 N ASP A 4 -21.476 2.082 3.565 1.00 63.02 N ATOM 47 CA ASP A 4 -21.370 2.201 2.115 1.00 52.01 C ATOM 48 C ASP A 4 -20.969 3.618 1.713 1.00 62.54 C ATOM 49 O ASP A 4 -20.122 3.809 0.843 1.00 62.34 O ATOM 50 CB ASP A 4 -22.698 1.826 1.454 1.00 22.42 C ATOM 51 CG ASP A 4 -22.817 0.338 1.197 1.00 60.33 C ATOM 52 OD1 ASP A 4 -22.599 -0.447 2.143 1.00 13.31 O ATOM 53 OD2 ASP A 4 -23.129 -0.042 0.049 1.00 41.13 O ATOM 0 H ASP A 4 -22.432 2.039 3.917 1.00 63.02 H new ATOM 0 HA ASP A 4 -20.596 1.514 1.774 1.00 52.01 H new ATOM 0 HB2 ASP A 4 -23.521 2.149 2.091 1.00 22.42 H new ATOM 0 HB3 ASP A 4 -22.795 2.364 0.511 1.00 22.42 H new ATOM 59 N ASP A 5 -21.587 4.606 2.353 1.00 20.13 N ATOM 60 CA ASP A 5 -21.295 6.004 2.062 1.00 42.40 C ATOM 61 C ASP A 5 -20.007 6.444 2.748 1.00 52.43 C ATOM 62 O ASP A 5 -19.170 7.120 2.147 1.00 32.52 O ATOM 63 CB ASP A 5 -22.455 6.893 2.512 1.00 72.31 C ATOM 64 CG ASP A 5 -22.866 7.892 1.446 1.00 52.34 C ATOM 65 OD1 ASP A 5 -23.906 7.669 0.792 1.00 55.11 O ATOM 66 OD2 ASP A 5 -22.146 8.896 1.268 1.00 51.12 O ATOM 0 H ASP A 5 -22.292 4.464 3.076 1.00 20.13 H new ATOM 0 HA ASP A 5 -21.165 6.106 0.985 1.00 42.40 H new ATOM 0 HB2 ASP A 5 -23.310 6.268 2.769 1.00 72.31 H new ATOM 0 HB3 ASP A 5 -22.169 7.429 3.417 1.00 72.31 H new ATOM 72 N ILE A 6 -19.851 6.056 4.011 1.00 70.42 N ATOM 73 CA ILE A 6 -18.665 6.411 4.779 1.00 3.10 C ATOM 74 C ILE A 6 -17.463 5.573 4.353 1.00 32.11 C ATOM 75 O ILE A 6 -16.408 6.106 4.015 1.00 54.14 O ATOM 76 CB ILE A 6 -18.896 6.227 6.290 1.00 31.23 C ATOM 77 CG1 ILE A 6 -20.045 7.120 6.764 1.00 50.13 C ATOM 78 CG2 ILE A 6 -17.622 6.538 7.062 1.00 72.02 C ATOM 79 CD1 ILE A 6 -20.451 6.871 8.200 1.00 32.31 C ATOM 0 H ILE A 6 -20.532 5.496 4.523 1.00 70.42 H new ATOM 0 HA ILE A 6 -18.462 7.463 4.577 1.00 3.10 H new ATOM 0 HB ILE A 6 -19.167 5.188 6.478 1.00 31.23 H new ATOM 0 HG12 ILE A 6 -19.752 8.164 6.654 1.00 50.13 H new ATOM 0 HG13 ILE A 6 -20.908 6.961 6.118 1.00 50.13 H new ATOM 0 HG21 ILE A 6 -17.801 6.403 8.129 1.00 72.02 H new ATOM 0 HG22 ILE A 6 -16.828 5.865 6.740 1.00 72.02 H new ATOM 0 HG23 ILE A 6 -17.324 7.569 6.871 1.00 72.02 H new ATOM 0 HD11 ILE A 6 -21.270 7.539 8.468 1.00 32.31 H new ATOM 0 HD12 ILE A 6 -20.775 5.836 8.312 1.00 32.31 H new ATOM 0 HD13 ILE A 6 -19.601 7.058 8.856 1.00 32.31 H new ATOM 91 N GLY A 7 -17.635 4.253 4.372 1.00 2.04 N ATOM 92 CA GLY A 7 -16.559 3.362 3.985 1.00 64.11 C ATOM 93 C GLY A 7 -15.987 3.697 2.620 1.00 71.40 C ATOM 94 O GLY A 7 -14.818 3.434 2.349 1.00 4.42 O ATOM 0 H GLY A 7 -18.499 3.787 4.648 1.00 2.04 H new ATOM 0 HA2 GLY A 7 -15.765 3.412 4.730 1.00 64.11 H new ATOM 0 HA3 GLY A 7 -16.926 2.336 3.979 1.00 64.11 H new ATOM 98 N GLN A 8 -16.817 4.283 1.762 1.00 4.23 N ATOM 99 CA GLN A 8 -16.389 4.653 0.419 1.00 65.52 C ATOM 100 C GLN A 8 -15.227 5.644 0.471 1.00 11.22 C ATOM 101 O GLN A 8 -14.415 5.710 -0.449 1.00 33.33 O ATOM 102 CB GLN A 8 -17.554 5.259 -0.363 1.00 31.25 C ATOM 103 CG GLN A 8 -17.946 4.453 -1.592 1.00 11.53 C ATOM 104 CD GLN A 8 -17.326 4.993 -2.865 1.00 20.40 C ATOM 105 OE1 GLN A 8 -17.976 5.700 -3.637 1.00 42.03 O ATOM 106 NE2 GLN A 8 -16.059 4.663 -3.093 1.00 70.40 N ATOM 0 H GLN A 8 -17.788 4.511 1.974 1.00 4.23 H new ATOM 0 HA GLN A 8 -16.051 3.749 -0.088 1.00 65.52 H new ATOM 0 HB2 GLN A 8 -18.418 5.344 0.296 1.00 31.25 H new ATOM 0 HB3 GLN A 8 -17.287 6.270 -0.671 1.00 31.25 H new ATOM 0 HG2 GLN A 8 -17.640 3.416 -1.455 1.00 11.53 H new ATOM 0 HG3 GLN A 8 -19.031 4.454 -1.692 1.00 11.53 H new ATOM 0 HE21 GLN A 8 -15.557 4.075 -2.427 1.00 70.40 H new ATOM 0 HE22 GLN A 8 -15.588 4.998 -3.934 1.00 70.40 H new ATOM 115 N GLY A 9 -15.160 6.410 1.556 1.00 4.44 N ATOM 116 CA GLY A 9 -14.097 7.386 1.707 1.00 54.43 C ATOM 117 C GLY A 9 -12.888 6.819 2.424 1.00 44.50 C ATOM 118 O GLY A 9 -11.800 6.741 1.853 1.00 45.11 O ATOM 0 H GLY A 9 -15.822 6.372 2.331 1.00 4.44 H new ATOM 0 HA2 GLY A 9 -13.796 7.746 0.723 1.00 54.43 H new ATOM 0 HA3 GLY A 9 -14.474 8.246 2.260 1.00 54.43 H new ATOM 122 N ILE A 10 -13.077 6.424 3.678 1.00 70.30 N ATOM 123 CA ILE A 10 -11.992 5.861 4.474 1.00 10.24 C ATOM 124 C ILE A 10 -11.309 4.713 3.739 1.00 10.21 C ATOM 125 O ILE A 10 -10.122 4.457 3.931 1.00 41.34 O ATOM 126 CB ILE A 10 -12.498 5.356 5.837 1.00 51.44 C ATOM 127 CG1 ILE A 10 -11.318 4.970 6.732 1.00 51.32 C ATOM 128 CG2 ILE A 10 -13.434 4.172 5.649 1.00 21.23 C ATOM 129 CD1 ILE A 10 -11.719 4.648 8.155 1.00 41.54 C ATOM 0 H ILE A 10 -13.971 6.483 4.165 1.00 70.30 H new ATOM 0 HA ILE A 10 -11.272 6.663 4.638 1.00 10.24 H new ATOM 0 HB ILE A 10 -13.052 6.160 6.322 1.00 51.44 H new ATOM 0 HG12 ILE A 10 -10.813 4.106 6.301 1.00 51.32 H new ATOM 0 HG13 ILE A 10 -10.597 5.788 6.742 1.00 51.32 H new ATOM 0 HG21 ILE A 10 -13.783 3.826 6.622 1.00 21.23 H new ATOM 0 HG22 ILE A 10 -14.288 4.476 5.044 1.00 21.23 H new ATOM 0 HG23 ILE A 10 -12.902 3.364 5.146 1.00 21.23 H new ATOM 0 HD11 ILE A 10 -10.833 4.383 8.732 1.00 41.54 H new ATOM 0 HD12 ILE A 10 -12.197 5.518 8.604 1.00 41.54 H new ATOM 0 HD13 ILE A 10 -12.416 3.810 8.156 1.00 41.54 H new ATOM 141 N GLY A 11 -12.070 4.023 2.894 1.00 64.50 N ATOM 142 CA GLY A 11 -11.521 2.910 2.141 1.00 24.01 C ATOM 143 C GLY A 11 -10.428 3.340 1.182 1.00 61.22 C ATOM 144 O GLY A 11 -9.332 2.779 1.187 1.00 31.22 O ATOM 0 H GLY A 11 -13.056 4.215 2.718 1.00 64.50 H new ATOM 0 HA2 GLY A 11 -11.121 2.169 2.833 1.00 24.01 H new ATOM 0 HA3 GLY A 11 -12.321 2.425 1.581 1.00 24.01 H new ATOM 148 N ARG A 12 -10.726 4.340 0.359 1.00 33.54 N ATOM 149 CA ARG A 12 -9.763 4.845 -0.612 1.00 55.25 C ATOM 150 C ARG A 12 -8.727 5.740 0.064 1.00 73.33 C ATOM 151 O ARG A 12 -7.568 5.785 -0.345 1.00 33.23 O ATOM 152 CB ARG A 12 -10.479 5.620 -1.718 1.00 4.42 C ATOM 153 CG ARG A 12 -11.636 4.859 -2.344 1.00 52.20 C ATOM 154 CD ARG A 12 -11.619 4.969 -3.861 1.00 41.21 C ATOM 155 NE ARG A 12 -12.178 6.236 -4.325 1.00 41.14 N ATOM 156 CZ ARG A 12 -12.234 6.588 -5.605 1.00 61.32 C ATOM 157 NH1 ARG A 12 -11.770 5.773 -6.542 1.00 32.01 N ATOM 158 NH2 ARG A 12 -12.758 7.760 -5.949 1.00 55.43 N ATOM 0 H ARG A 12 -11.628 4.817 0.345 1.00 33.54 H new ATOM 0 HA ARG A 12 -9.248 3.991 -1.052 1.00 55.25 H new ATOM 0 HB2 ARG A 12 -10.852 6.559 -1.309 1.00 4.42 H new ATOM 0 HB3 ARG A 12 -9.759 5.875 -2.496 1.00 4.42 H new ATOM 0 HG2 ARG A 12 -11.582 3.810 -2.054 1.00 52.20 H new ATOM 0 HG3 ARG A 12 -12.579 5.248 -1.960 1.00 52.20 H new ATOM 0 HD2 ARG A 12 -10.594 4.872 -4.220 1.00 41.21 H new ATOM 0 HD3 ARG A 12 -12.187 4.144 -4.291 1.00 41.21 H new ATOM 0 HE ARG A 12 -12.545 6.885 -3.629 1.00 41.14 H new ATOM 0 HH11 ARG A 12 -11.368 4.872 -6.281 1.00 32.01 H new ATOM 0 HH12 ARG A 12 -11.815 6.047 -7.524 1.00 32.01 H new ATOM 0 HH21 ARG A 12 -13.117 8.389 -5.231 1.00 55.43 H new ATOM 0 HH22 ARG A 12 -12.801 8.031 -6.931 1.00 55.43 H new ATOM 172 N VAL A 13 -9.157 6.451 1.102 1.00 4.11 N ATOM 173 CA VAL A 13 -8.269 7.347 1.835 1.00 44.53 C ATOM 174 C VAL A 13 -7.227 6.559 2.624 1.00 20.13 C ATOM 175 O VAL A 13 -6.061 6.947 2.689 1.00 62.11 O ATOM 176 CB VAL A 13 -9.056 8.250 2.803 1.00 5.54 C ATOM 177 CG1 VAL A 13 -8.110 9.152 3.581 1.00 4.51 C ATOM 178 CG2 VAL A 13 -10.086 9.073 2.044 1.00 13.23 C ATOM 0 H VAL A 13 -10.114 6.424 1.454 1.00 4.11 H new ATOM 0 HA VAL A 13 -7.767 7.972 1.096 1.00 44.53 H new ATOM 0 HB VAL A 13 -9.584 7.616 3.516 1.00 5.54 H new ATOM 0 HG11 VAL A 13 -8.684 9.783 4.260 1.00 4.51 H new ATOM 0 HG12 VAL A 13 -7.414 8.540 4.155 1.00 4.51 H new ATOM 0 HG13 VAL A 13 -7.553 9.780 2.886 1.00 4.51 H new ATOM 0 HG21 VAL A 13 -10.633 9.705 2.743 1.00 13.23 H new ATOM 0 HG22 VAL A 13 -9.581 9.698 1.308 1.00 13.23 H new ATOM 0 HG23 VAL A 13 -10.783 8.406 1.537 1.00 13.23 H new ATOM 188 N ALA A 14 -7.658 5.455 3.223 1.00 61.44 N ATOM 189 CA ALA A 14 -6.763 4.614 4.007 1.00 51.40 C ATOM 190 C ALA A 14 -5.525 4.231 3.202 1.00 10.32 C ATOM 191 O ALA A 14 -4.436 4.075 3.757 1.00 1.43 O ATOM 192 CB ALA A 14 -7.492 3.365 4.482 1.00 23.31 C ATOM 0 H ALA A 14 -8.621 5.122 3.181 1.00 61.44 H new ATOM 0 HA ALA A 14 -6.438 5.185 4.877 1.00 51.40 H new ATOM 0 HB1 ALA A 14 -6.811 2.746 5.066 1.00 23.31 H new ATOM 0 HB2 ALA A 14 -8.342 3.653 5.101 1.00 23.31 H new ATOM 0 HB3 ALA A 14 -7.846 2.800 3.620 1.00 23.31 H new ATOM 198 N TYR A 15 -5.699 4.078 1.895 1.00 62.21 N ATOM 199 CA TYR A 15 -4.597 3.711 1.014 1.00 53.50 C ATOM 200 C TYR A 15 -3.631 4.879 0.833 1.00 14.33 C ATOM 201 O TYR A 15 -2.430 4.682 0.649 1.00 72.13 O ATOM 202 CB TYR A 15 -5.131 3.260 -0.346 1.00 61.15 C ATOM 203 CG TYR A 15 -4.045 2.888 -1.331 1.00 50.34 C ATOM 204 CD1 TYR A 15 -3.149 1.863 -1.052 1.00 35.14 C ATOM 205 CD2 TYR A 15 -3.914 3.562 -2.539 1.00 71.03 C ATOM 206 CE1 TYR A 15 -2.156 1.520 -1.948 1.00 42.10 C ATOM 207 CE2 TYR A 15 -2.924 3.226 -3.442 1.00 62.03 C ATOM 208 CZ TYR A 15 -2.048 2.202 -3.141 1.00 44.22 C ATOM 209 OH TYR A 15 -1.059 1.862 -4.037 1.00 62.40 O ATOM 0 H TYR A 15 -6.594 4.203 1.421 1.00 62.21 H new ATOM 0 HA TYR A 15 -4.056 2.885 1.476 1.00 53.50 H new ATOM 0 HB2 TYR A 15 -5.789 2.403 -0.202 1.00 61.15 H new ATOM 0 HB3 TYR A 15 -5.738 4.059 -0.772 1.00 61.15 H new ATOM 0 HD1 TYR A 15 -3.231 1.326 -0.119 1.00 35.14 H new ATOM 0 HD2 TYR A 15 -4.598 4.363 -2.776 1.00 71.03 H new ATOM 0 HE1 TYR A 15 -1.467 0.721 -1.715 1.00 42.10 H new ATOM 0 HE2 TYR A 15 -2.836 3.760 -4.376 1.00 62.03 H new ATOM 0 HH TYR A 15 -1.122 2.438 -4.827 1.00 62.40 H new ATOM 219 N TRP A 16 -4.166 6.094 0.888 1.00 22.45 N ATOM 220 CA TRP A 16 -3.352 7.294 0.730 1.00 33.42 C ATOM 221 C TRP A 16 -2.555 7.581 1.997 1.00 71.42 C ATOM 222 O TRP A 16 -1.365 7.894 1.935 1.00 52.23 O ATOM 223 CB TRP A 16 -4.238 8.493 0.388 1.00 72.23 C ATOM 224 CG TRP A 16 -4.541 8.610 -1.075 1.00 42.10 C ATOM 225 CD1 TRP A 16 -5.638 8.125 -1.727 1.00 12.25 C ATOM 226 CD2 TRP A 16 -3.733 9.253 -2.068 1.00 10.03 C ATOM 227 NE1 TRP A 16 -5.562 8.426 -3.065 1.00 64.41 N ATOM 228 CE2 TRP A 16 -4.403 9.118 -3.300 1.00 14.00 C ATOM 229 CE3 TRP A 16 -2.510 9.929 -2.037 1.00 15.24 C ATOM 230 CZ2 TRP A 16 -3.890 9.635 -4.487 1.00 0.10 C ATOM 231 CZ3 TRP A 16 -2.002 10.441 -3.216 1.00 53.34 C ATOM 232 CH2 TRP A 16 -2.691 10.292 -4.426 1.00 44.22 C ATOM 0 H TRP A 16 -5.158 6.274 1.041 1.00 22.45 H new ATOM 0 HA TRP A 16 -2.651 7.123 -0.087 1.00 33.42 H new ATOM 0 HB2 TRP A 16 -5.174 8.413 0.940 1.00 72.23 H new ATOM 0 HB3 TRP A 16 -3.747 9.406 0.724 1.00 72.23 H new ATOM 0 HD1 TRP A 16 -6.447 7.584 -1.259 1.00 12.25 H new ATOM 0 HE1 TRP A 16 -6.256 8.175 -3.769 1.00 64.41 H new ATOM 0 HE3 TRP A 16 -1.972 10.049 -1.108 1.00 15.24 H new ATOM 0 HZ2 TRP A 16 -4.419 9.522 -5.422 1.00 0.10 H new ATOM 0 HZ3 TRP A 16 -1.058 10.965 -3.204 1.00 53.34 H new ATOM 0 HH2 TRP A 16 -2.267 10.704 -5.330 1.00 44.22 H new ATOM 243 N VAL A 17 -3.215 7.473 3.145 1.00 34.23 N ATOM 244 CA VAL A 17 -2.567 7.719 4.427 1.00 42.14 C ATOM 245 C VAL A 17 -1.518 6.654 4.726 1.00 52.22 C ATOM 246 O VAL A 17 -0.481 6.939 5.323 1.00 52.25 O ATOM 247 CB VAL A 17 -3.590 7.753 5.577 1.00 25.44 C ATOM 248 CG1 VAL A 17 -4.321 6.422 5.681 1.00 21.34 C ATOM 249 CG2 VAL A 17 -2.905 8.097 6.891 1.00 0.43 C ATOM 0 H VAL A 17 -4.200 7.216 3.213 1.00 34.23 H new ATOM 0 HA VAL A 17 -2.082 8.692 4.354 1.00 42.14 H new ATOM 0 HB VAL A 17 -4.325 8.529 5.363 1.00 25.44 H new ATOM 0 HG11 VAL A 17 -5.040 6.465 6.499 1.00 21.34 H new ATOM 0 HG12 VAL A 17 -4.846 6.221 4.747 1.00 21.34 H new ATOM 0 HG13 VAL A 17 -3.602 5.626 5.871 1.00 21.34 H new ATOM 0 HG21 VAL A 17 -3.644 8.116 7.692 1.00 0.43 H new ATOM 0 HG22 VAL A 17 -2.147 7.346 7.114 1.00 0.43 H new ATOM 0 HG23 VAL A 17 -2.432 9.076 6.810 1.00 0.43 H new ATOM 259 N GLY A 18 -1.794 5.422 4.305 1.00 55.11 N ATOM 260 CA GLY A 18 -0.866 4.333 4.536 1.00 53.30 C ATOM 261 C GLY A 18 0.438 4.512 3.784 1.00 15.12 C ATOM 262 O GLY A 18 1.517 4.285 4.331 1.00 13.00 O ATOM 0 H GLY A 18 -2.645 5.161 3.808 1.00 55.11 H new ATOM 0 HA2 GLY A 18 -0.659 4.257 5.603 1.00 53.30 H new ATOM 0 HA3 GLY A 18 -1.330 3.394 4.234 1.00 53.30 H new ATOM 266 N LYS A 19 0.340 4.920 2.523 1.00 24.42 N ATOM 267 CA LYS A 19 1.518 5.130 1.692 1.00 65.12 C ATOM 268 C LYS A 19 2.267 6.391 2.117 1.00 55.51 C ATOM 269 O LYS A 19 3.492 6.457 2.022 1.00 41.10 O ATOM 270 CB LYS A 19 1.118 5.234 0.219 1.00 1.03 C ATOM 271 CG LYS A 19 0.196 6.405 -0.078 1.00 51.10 C ATOM 272 CD LYS A 19 -0.043 6.559 -1.571 1.00 34.52 C ATOM 273 CE LYS A 19 -1.172 5.661 -2.052 1.00 62.24 C ATOM 274 NZ LYS A 19 -1.655 6.054 -3.405 1.00 30.23 N ATOM 0 H LYS A 19 -0.545 5.112 2.054 1.00 24.42 H new ATOM 0 HA LYS A 19 2.180 4.274 1.822 1.00 65.12 H new ATOM 0 HB2 LYS A 19 2.018 5.328 -0.388 1.00 1.03 H new ATOM 0 HB3 LYS A 19 0.626 4.309 -0.082 1.00 1.03 H new ATOM 0 HG2 LYS A 19 -0.757 6.258 0.431 1.00 51.10 H new ATOM 0 HG3 LYS A 19 0.631 7.322 0.319 1.00 51.10 H new ATOM 0 HD2 LYS A 19 -0.282 7.598 -1.797 1.00 34.52 H new ATOM 0 HD3 LYS A 19 0.871 6.318 -2.113 1.00 34.52 H new ATOM 0 HE2 LYS A 19 -0.829 4.627 -2.075 1.00 62.24 H new ATOM 0 HE3 LYS A 19 -1.999 5.706 -1.344 1.00 62.24 H new ATOM 0 HZ1 LYS A 19 -2.218 5.280 -3.811 1.00 30.23 H new ATOM 0 HZ2 LYS A 19 -2.244 6.908 -3.329 1.00 30.23 H new ATOM 0 HZ3 LYS A 19 -0.840 6.249 -4.021 1.00 30.23 H new ATOM 288 N ALA A 20 1.523 7.385 2.587 1.00 74.50 N ATOM 289 CA ALA A 20 2.115 8.639 3.030 1.00 62.43 C ATOM 290 C ALA A 20 2.860 8.460 4.350 1.00 21.33 C ATOM 291 O ALA A 20 3.869 9.122 4.601 1.00 33.24 O ATOM 292 CB ALA A 20 1.043 9.711 3.170 1.00 51.14 C ATOM 0 H ALA A 20 0.507 7.346 2.671 1.00 74.50 H new ATOM 0 HA ALA A 20 2.835 8.956 2.276 1.00 62.43 H new ATOM 0 HB1 ALA A 20 1.501 10.643 3.502 1.00 51.14 H new ATOM 0 HB2 ALA A 20 0.558 9.868 2.207 1.00 51.14 H new ATOM 0 HB3 ALA A 20 0.301 9.391 3.902 1.00 51.14 H new ATOM 298 N LEU A 21 2.358 7.562 5.189 1.00 64.32 N ATOM 299 CA LEU A 21 2.976 7.296 6.483 1.00 0.51 C ATOM 300 C LEU A 21 4.352 6.663 6.309 1.00 44.44 C ATOM 301 O LEU A 21 5.272 6.933 7.081 1.00 12.32 O ATOM 302 CB LEU A 21 2.082 6.375 7.317 1.00 74.23 C ATOM 303 CG LEU A 21 1.739 6.869 8.723 1.00 74.12 C ATOM 304 CD1 LEU A 21 3.003 7.041 9.551 1.00 72.32 C ATOM 305 CD2 LEU A 21 0.961 8.175 8.657 1.00 34.22 C ATOM 0 H LEU A 21 1.525 7.006 4.997 1.00 64.32 H new ATOM 0 HA LEU A 21 3.096 8.246 7.003 1.00 0.51 H new ATOM 0 HB2 LEU A 21 1.151 6.214 6.773 1.00 74.23 H new ATOM 0 HB3 LEU A 21 2.573 5.406 7.403 1.00 74.23 H new ATOM 0 HG LEU A 21 1.111 6.121 9.206 1.00 74.12 H new ATOM 0 HD11 LEU A 21 2.740 7.393 10.548 1.00 72.32 H new ATOM 0 HD12 LEU A 21 3.520 6.085 9.629 1.00 72.32 H new ATOM 0 HD13 LEU A 21 3.657 7.769 9.070 1.00 72.32 H new ATOM 0 HD21 LEU A 21 0.726 8.510 9.667 1.00 34.22 H new ATOM 0 HD22 LEU A 21 1.563 8.932 8.154 1.00 34.22 H new ATOM 0 HD23 LEU A 21 0.036 8.020 8.102 1.00 34.22 H new ATOM 317 N GLY A 22 4.487 5.821 5.289 1.00 12.02 N ATOM 318 CA GLY A 22 5.756 5.165 5.031 1.00 65.41 C ATOM 319 C GLY A 22 5.597 3.684 4.755 1.00 2.11 C ATOM 320 O GLY A 22 6.124 2.849 5.488 1.00 63.34 O ATOM 0 H GLY A 22 3.740 5.581 4.637 1.00 12.02 H new ATOM 0 HA2 GLY A 22 6.240 5.640 4.178 1.00 65.41 H new ATOM 0 HA3 GLY A 22 6.414 5.303 5.889 1.00 65.41 H new ATOM 324 N ASN A 23 4.866 3.357 3.694 1.00 71.22 N ATOM 325 CA ASN A 23 4.638 1.964 3.324 1.00 13.01 C ATOM 326 C ASN A 23 5.567 1.543 2.191 1.00 11.33 C ATOM 327 O ASN A 23 5.245 0.647 1.408 1.00 43.34 O ATOM 328 CB ASN A 23 3.180 1.759 2.907 1.00 54.21 C ATOM 329 CG ASN A 23 2.506 0.648 3.687 1.00 54.11 C ATOM 330 OD1 ASN A 23 1.964 -0.293 3.108 1.00 44.42 O ATOM 331 ND2 ASN A 23 2.536 0.752 5.010 1.00 52.31 N ATOM 0 H ASN A 23 4.422 4.036 3.076 1.00 71.22 H new ATOM 0 HA ASN A 23 4.852 1.343 4.194 1.00 13.01 H new ATOM 0 HB2 ASN A 23 2.629 2.688 3.054 1.00 54.21 H new ATOM 0 HB3 ASN A 23 3.139 1.529 1.842 1.00 54.21 H new ATOM 0 HD21 ASN A 23 2.099 0.034 5.588 1.00 52.31 H new ATOM 0 HD22 ASN A 23 2.997 1.549 5.449 1.00 52.31 H new ATOM 338 N LEU A 24 6.723 2.194 2.108 1.00 0.41 N ATOM 339 CA LEU A 24 7.701 1.885 1.071 1.00 1.23 C ATOM 340 C LEU A 24 8.998 2.657 1.298 1.00 20.32 C ATOM 341 O LEU A 24 9.610 3.154 0.352 1.00 52.31 O ATOM 342 CB LEU A 24 7.132 2.217 -0.311 1.00 35.42 C ATOM 343 CG LEU A 24 6.929 3.701 -0.613 1.00 31.40 C ATOM 344 CD1 LEU A 24 7.241 3.997 -2.072 1.00 70.14 C ATOM 345 CD2 LEU A 24 5.507 4.125 -0.274 1.00 23.14 C ATOM 0 H LEU A 24 7.005 2.938 2.746 1.00 0.41 H new ATOM 0 HA LEU A 24 7.921 0.818 1.120 1.00 1.23 H new ATOM 0 HB2 LEU A 24 7.799 1.801 -1.066 1.00 35.42 H new ATOM 0 HB3 LEU A 24 6.173 1.710 -0.419 1.00 35.42 H new ATOM 0 HG LEU A 24 7.616 4.275 0.008 1.00 31.40 H new ATOM 0 HD11 LEU A 24 7.091 5.059 -2.268 1.00 70.14 H new ATOM 0 HD12 LEU A 24 8.277 3.732 -2.284 1.00 70.14 H new ATOM 0 HD13 LEU A 24 6.579 3.413 -2.711 1.00 70.14 H new ATOM 0 HD21 LEU A 24 5.381 5.185 -0.495 1.00 23.14 H new ATOM 0 HD22 LEU A 24 4.802 3.544 -0.869 1.00 23.14 H new ATOM 0 HD23 LEU A 24 5.318 3.951 0.785 1.00 23.14 H new ATOM 357 N SER A 25 9.410 2.753 2.557 1.00 51.13 N ATOM 358 CA SER A 25 10.631 3.467 2.910 1.00 45.30 C ATOM 359 C SER A 25 11.817 2.509 2.981 1.00 43.45 C ATOM 360 O SER A 25 12.888 2.789 2.444 1.00 44.45 O ATOM 361 CB SER A 25 10.460 4.186 4.249 1.00 32.33 C ATOM 362 OG SER A 25 9.089 4.339 4.573 1.00 42.04 O ATOM 0 H SER A 25 8.916 2.345 3.351 1.00 51.13 H new ATOM 0 HA SER A 25 10.828 4.206 2.134 1.00 45.30 H new ATOM 0 HB2 SER A 25 10.962 3.622 5.035 1.00 32.33 H new ATOM 0 HB3 SER A 25 10.938 5.165 4.204 1.00 32.33 H new ATOM 0 HG SER A 25 9.006 4.800 5.434 1.00 42.04 H new ATOM 368 N ASP A 26 11.617 1.378 3.651 1.00 23.03 N ATOM 369 CA ASP A 26 12.668 0.378 3.794 1.00 24.30 C ATOM 370 C ASP A 26 13.087 -0.168 2.432 1.00 72.33 C ATOM 371 O ASP A 26 14.252 -0.507 2.220 1.00 5.45 O ATOM 372 CB ASP A 26 12.194 -0.766 4.692 1.00 71.53 C ATOM 373 CG ASP A 26 11.862 -0.299 6.096 1.00 1.31 C ATOM 374 OD1 ASP A 26 10.878 0.453 6.254 1.00 31.00 O ATOM 375 OD2 ASP A 26 12.586 -0.688 7.036 1.00 3.12 O ATOM 0 H ASP A 26 10.736 1.132 4.103 1.00 23.03 H new ATOM 0 HA ASP A 26 13.532 0.857 4.255 1.00 24.30 H new ATOM 0 HB2 ASP A 26 11.313 -1.231 4.249 1.00 71.53 H new ATOM 0 HB3 ASP A 26 12.969 -1.531 4.740 1.00 71.53 H new ATOM 381 N VAL A 27 12.130 -0.253 1.514 1.00 20.22 N ATOM 382 CA VAL A 27 12.400 -0.757 0.173 1.00 2.32 C ATOM 383 C VAL A 27 13.351 0.167 -0.581 1.00 22.21 C ATOM 384 O VAL A 27 14.077 -0.270 -1.474 1.00 75.23 O ATOM 385 CB VAL A 27 11.101 -0.912 -0.639 1.00 23.05 C ATOM 386 CG1 VAL A 27 10.280 -2.080 -0.117 1.00 11.33 C ATOM 387 CG2 VAL A 27 10.293 0.377 -0.605 1.00 33.24 C ATOM 0 H VAL A 27 11.161 0.021 1.674 1.00 20.22 H new ATOM 0 HA VAL A 27 12.866 -1.735 0.290 1.00 2.32 H new ATOM 0 HB VAL A 27 11.365 -1.120 -1.676 1.00 23.05 H new ATOM 0 HG11 VAL A 27 9.366 -2.173 -0.704 1.00 11.33 H new ATOM 0 HG12 VAL A 27 10.860 -2.999 -0.201 1.00 11.33 H new ATOM 0 HG13 VAL A 27 10.024 -1.907 0.928 1.00 11.33 H new ATOM 0 HG21 VAL A 27 9.379 0.249 -1.184 1.00 33.24 H new ATOM 0 HG22 VAL A 27 10.038 0.620 0.427 1.00 33.24 H new ATOM 0 HG23 VAL A 27 10.883 1.188 -1.033 1.00 33.24 H new ATOM 397 N ASN A 28 13.341 1.444 -0.216 1.00 71.33 N ATOM 398 CA ASN A 28 14.202 2.430 -0.856 1.00 2.31 C ATOM 399 C ASN A 28 15.674 2.085 -0.648 1.00 44.41 C ATOM 400 O ASN A 28 16.500 2.279 -1.539 1.00 0.54 O ATOM 401 CB ASN A 28 13.914 3.827 -0.307 1.00 34.04 C ATOM 402 CG ASN A 28 14.505 4.924 -1.171 1.00 15.21 C ATOM 403 OD1 ASN A 28 14.110 5.102 -2.323 1.00 32.31 O ATOM 404 ND2 ASN A 28 15.459 5.663 -0.616 1.00 33.30 N ATOM 0 H ASN A 28 12.745 1.821 0.521 1.00 71.33 H new ATOM 0 HA ASN A 28 13.990 2.417 -1.925 1.00 2.31 H new ATOM 0 HB2 ASN A 28 12.836 3.969 -0.232 1.00 34.04 H new ATOM 0 HB3 ASN A 28 14.317 3.907 0.703 1.00 34.04 H new ATOM 0 HD21 ASN A 28 15.896 6.415 -1.149 1.00 33.30 H new ATOM 0 HD22 ASN A 28 15.754 5.479 0.343 1.00 33.30 H new ATOM 411 N GLN A 29 15.993 1.569 0.535 1.00 75.33 N ATOM 412 CA GLN A 29 17.365 1.197 0.861 1.00 65.21 C ATOM 413 C GLN A 29 17.749 -0.115 0.185 1.00 54.40 C ATOM 414 O GLN A 29 18.915 -0.345 -0.130 1.00 11.41 O ATOM 415 CB GLN A 29 17.538 1.074 2.376 1.00 15.21 C ATOM 416 CG GLN A 29 18.750 1.816 2.913 1.00 34.41 C ATOM 417 CD GLN A 29 19.264 1.230 4.213 1.00 11.41 C ATOM 418 OE1 GLN A 29 18.742 0.230 4.705 1.00 52.33 O ATOM 419 NE2 GLN A 29 20.295 1.849 4.777 1.00 10.42 N ATOM 0 H GLN A 29 15.321 1.399 1.283 1.00 75.33 H new ATOM 0 HA GLN A 29 18.024 1.982 0.491 1.00 65.21 H new ATOM 0 HB2 GLN A 29 16.643 1.455 2.867 1.00 15.21 H new ATOM 0 HB3 GLN A 29 17.622 0.020 2.639 1.00 15.21 H new ATOM 0 HG2 GLN A 29 19.546 1.792 2.168 1.00 34.41 H new ATOM 0 HG3 GLN A 29 18.491 2.863 3.068 1.00 34.41 H new ATOM 0 HE21 GLN A 29 20.698 2.675 4.335 1.00 10.42 H new ATOM 0 HE22 GLN A 29 20.684 1.498 5.652 1.00 10.42 H new ATOM 428 N ALA A 30 16.756 -0.974 -0.033 1.00 40.24 N ATOM 429 CA ALA A 30 16.989 -2.263 -0.672 1.00 63.13 C ATOM 430 C ALA A 30 17.502 -2.083 -2.097 1.00 55.21 C ATOM 431 O ALA A 30 18.238 -2.925 -2.612 1.00 12.14 O ATOM 432 CB ALA A 30 15.713 -3.091 -0.668 1.00 33.32 C ATOM 0 H ALA A 30 15.784 -0.800 0.224 1.00 40.24 H new ATOM 0 HA ALA A 30 17.753 -2.792 -0.103 1.00 63.13 H new ATOM 0 HB1 ALA A 30 15.901 -4.051 -1.148 1.00 33.32 H new ATOM 0 HB2 ALA A 30 15.390 -3.256 0.360 1.00 33.32 H new ATOM 0 HB3 ALA A 30 14.933 -2.559 -1.213 1.00 33.32 H new ATOM 438 N SER A 31 17.105 -0.984 -2.729 1.00 64.15 N ATOM 439 CA SER A 31 17.524 -0.697 -4.097 1.00 33.11 C ATOM 440 C SER A 31 19.045 -0.688 -4.212 1.00 74.32 C ATOM 441 O SER A 31 19.597 -0.895 -5.292 1.00 62.03 O ATOM 442 CB SER A 31 16.957 0.650 -4.553 1.00 2.50 C ATOM 443 OG SER A 31 17.569 1.722 -3.856 1.00 11.21 O ATOM 0 H SER A 31 16.495 -0.278 -2.317 1.00 64.15 H new ATOM 0 HA SER A 31 17.136 -1.485 -4.742 1.00 33.11 H new ATOM 0 HB2 SER A 31 17.115 0.771 -5.625 1.00 2.50 H new ATOM 0 HB3 SER A 31 15.880 0.671 -4.386 1.00 2.50 H new ATOM 0 HG SER A 31 17.217 1.762 -2.942 1.00 11.21 H new ATOM 449 N ARG A 32 19.715 -0.447 -3.090 1.00 62.24 N ATOM 450 CA ARG A 32 21.170 -0.409 -3.063 1.00 51.23 C ATOM 451 C ARG A 32 21.756 -1.801 -3.286 1.00 11.54 C ATOM 452 O ARG A 32 22.944 -1.948 -3.578 1.00 54.05 O ATOM 453 CB ARG A 32 21.665 0.154 -1.728 1.00 13.35 C ATOM 454 CG ARG A 32 21.151 1.553 -1.430 1.00 10.45 C ATOM 455 CD ARG A 32 21.965 2.612 -2.159 1.00 75.12 C ATOM 456 NE ARG A 32 23.298 2.769 -1.580 1.00 5.24 N ATOM 457 CZ ARG A 32 24.240 3.540 -2.110 1.00 71.30 C ATOM 458 NH1 ARG A 32 23.997 4.222 -3.220 1.00 72.12 N ATOM 459 NH2 ARG A 32 25.430 3.632 -1.527 1.00 33.10 N ATOM 0 H ARG A 32 19.272 -0.275 -2.188 1.00 62.24 H new ATOM 0 HA ARG A 32 21.504 0.242 -3.871 1.00 51.23 H new ATOM 0 HB2 ARG A 32 21.358 -0.516 -0.925 1.00 13.35 H new ATOM 0 HB3 ARG A 32 22.755 0.169 -1.731 1.00 13.35 H new ATOM 0 HG2 ARG A 32 20.105 1.628 -1.727 1.00 10.45 H new ATOM 0 HG3 ARG A 32 21.192 1.736 -0.356 1.00 10.45 H new ATOM 0 HD2 ARG A 32 22.056 2.340 -3.211 1.00 75.12 H new ATOM 0 HD3 ARG A 32 21.438 3.565 -2.121 1.00 75.12 H new ATOM 0 HE ARG A 32 23.516 2.259 -0.724 1.00 5.24 H new ATOM 0 HH11 ARG A 32 23.084 4.156 -3.670 1.00 72.12 H new ATOM 0 HH12 ARG A 32 24.723 4.813 -3.624 1.00 72.12 H new ATOM 0 HH21 ARG A 32 25.621 3.110 -0.672 1.00 33.10 H new ATOM 0 HH22 ARG A 32 26.153 4.225 -1.935 1.00 33.10 H new ATOM 473 N ILE A 33 20.913 -2.819 -3.151 1.00 15.10 N ATOM 474 CA ILE A 33 21.346 -4.199 -3.339 1.00 71.44 C ATOM 475 C ILE A 33 20.343 -4.980 -4.180 1.00 31.21 C ATOM 476 O ILE A 33 20.472 -6.190 -4.353 1.00 14.34 O ATOM 477 CB ILE A 33 21.535 -4.919 -1.989 1.00 61.43 C ATOM 478 CG1 ILE A 33 22.184 -3.977 -0.971 1.00 61.20 C ATOM 479 CG2 ILE A 33 22.380 -6.172 -2.172 1.00 12.33 C ATOM 480 CD1 ILE A 33 21.183 -3.185 -0.158 1.00 34.25 C ATOM 0 H ILE A 33 19.927 -2.715 -2.912 1.00 15.10 H new ATOM 0 HA ILE A 33 22.303 -4.161 -3.860 1.00 71.44 H new ATOM 0 HB ILE A 33 20.557 -5.215 -1.611 1.00 61.43 H new ATOM 0 HG12 ILE A 33 22.809 -4.560 -0.295 1.00 61.20 H new ATOM 0 HG13 ILE A 33 22.842 -3.285 -1.496 1.00 61.20 H new ATOM 0 HG21 ILE A 33 22.505 -6.670 -1.211 1.00 12.33 H new ATOM 0 HG22 ILE A 33 21.883 -6.847 -2.869 1.00 12.33 H new ATOM 0 HG23 ILE A 33 23.358 -5.897 -2.568 1.00 12.33 H new ATOM 0 HD11 ILE A 33 21.713 -2.539 0.542 1.00 34.25 H new ATOM 0 HD12 ILE A 33 20.574 -2.575 -0.825 1.00 34.25 H new ATOM 0 HD13 ILE A 33 20.540 -3.870 0.395 1.00 34.25 H new ATOM 492 N ASN A 34 19.344 -4.276 -4.705 1.00 75.13 N ATOM 493 CA ASN A 34 18.318 -4.903 -5.531 1.00 44.34 C ATOM 494 C ASN A 34 18.330 -4.328 -6.943 1.00 42.20 C ATOM 495 O ASN A 34 18.519 -5.054 -7.919 1.00 50.45 O ATOM 496 CB ASN A 34 16.937 -4.709 -4.901 1.00 73.14 C ATOM 497 CG ASN A 34 16.494 -5.916 -4.096 1.00 75.42 C ATOM 498 OD1 ASN A 34 15.852 -6.825 -4.620 1.00 12.15 O ATOM 499 ND2 ASN A 34 16.837 -5.928 -2.813 1.00 15.30 N ATOM 0 H ASN A 34 19.224 -3.272 -4.573 1.00 75.13 H new ATOM 0 HA ASN A 34 18.536 -5.969 -5.590 1.00 44.34 H new ATOM 0 HB2 ASN A 34 16.956 -3.832 -4.255 1.00 73.14 H new ATOM 0 HB3 ASN A 34 16.207 -4.511 -5.686 1.00 73.14 H new ATOM 0 HD21 ASN A 34 16.567 -6.713 -2.220 1.00 15.30 H new ATOM 0 HD22 ASN A 34 17.370 -5.152 -2.420 1.00 15.30 H new ATOM 506 N ARG A 35 18.132 -3.018 -7.045 1.00 64.30 N ATOM 507 CA ARG A 35 18.120 -2.344 -8.337 1.00 63.01 C ATOM 508 C ARG A 35 16.970 -2.851 -9.203 1.00 62.42 C ATOM 509 O ARG A 35 16.942 -2.622 -10.413 1.00 73.10 O ATOM 510 CB ARG A 35 19.451 -2.559 -9.061 1.00 54.20 C ATOM 511 CG ARG A 35 19.743 -1.512 -10.123 1.00 14.10 C ATOM 512 CD ARG A 35 20.663 -2.057 -11.204 1.00 51.33 C ATOM 513 NE ARG A 35 20.660 -1.218 -12.399 1.00 24.54 N ATOM 514 CZ ARG A 35 21.316 -1.523 -13.513 1.00 1.53 C ATOM 515 NH1 ARG A 35 22.024 -2.641 -13.584 1.00 40.03 N ATOM 516 NH2 ARG A 35 21.264 -0.707 -14.559 1.00 1.41 N ATOM 0 H ARG A 35 17.978 -2.402 -6.247 1.00 64.30 H new ATOM 0 HA ARG A 35 17.978 -1.278 -8.161 1.00 63.01 H new ATOM 0 HB2 ARG A 35 20.258 -2.556 -8.328 1.00 54.20 H new ATOM 0 HB3 ARG A 35 19.447 -3.545 -9.526 1.00 54.20 H new ATOM 0 HG2 ARG A 35 18.808 -1.178 -10.573 1.00 14.10 H new ATOM 0 HG3 ARG A 35 20.202 -0.639 -9.659 1.00 14.10 H new ATOM 0 HD2 ARG A 35 21.678 -2.129 -10.814 1.00 51.33 H new ATOM 0 HD3 ARG A 35 20.352 -3.067 -11.470 1.00 51.33 H new ATOM 0 HE ARG A 35 20.125 -0.350 -12.377 1.00 24.54 H new ATOM 0 HH11 ARG A 35 22.066 -3.270 -12.782 1.00 40.03 H new ATOM 0 HH12 ARG A 35 22.527 -2.873 -14.441 1.00 40.03 H new ATOM 0 HH21 ARG A 35 20.720 0.154 -14.507 1.00 1.41 H new ATOM 0 HH22 ARG A 35 21.768 -0.941 -15.414 1.00 1.41 H new ATOM 530 N LYS A 36 16.023 -3.539 -8.576 1.00 0.24 N ATOM 531 CA LYS A 36 14.870 -4.079 -9.288 1.00 3.44 C ATOM 532 C LYS A 36 13.914 -2.964 -9.698 1.00 1.12 C ATOM 533 O LYS A 36 13.234 -3.059 -10.721 1.00 50.34 O ATOM 534 CB LYS A 36 14.136 -5.098 -8.414 1.00 21.33 C ATOM 535 CG LYS A 36 14.786 -6.471 -8.405 1.00 73.12 C ATOM 536 CD LYS A 36 14.430 -7.266 -9.650 1.00 1.04 C ATOM 537 CE LYS A 36 15.650 -7.506 -10.526 1.00 45.34 C ATOM 538 NZ LYS A 36 15.313 -8.295 -11.744 1.00 63.35 N ATOM 0 H LYS A 36 16.031 -3.736 -7.575 1.00 0.24 H new ATOM 0 HA LYS A 36 15.231 -4.575 -10.189 1.00 3.44 H new ATOM 0 HB2 LYS A 36 14.089 -4.721 -7.392 1.00 21.33 H new ATOM 0 HB3 LYS A 36 13.109 -5.194 -8.766 1.00 21.33 H new ATOM 0 HG2 LYS A 36 15.869 -6.361 -8.340 1.00 73.12 H new ATOM 0 HG3 LYS A 36 14.467 -7.019 -7.519 1.00 73.12 H new ATOM 0 HD2 LYS A 36 13.995 -8.223 -9.360 1.00 1.04 H new ATOM 0 HD3 LYS A 36 13.671 -6.730 -10.220 1.00 1.04 H new ATOM 0 HE2 LYS A 36 16.079 -6.548 -10.821 1.00 45.34 H new ATOM 0 HE3 LYS A 36 16.412 -8.033 -9.951 1.00 45.34 H new ATOM 0 HZ1 LYS A 36 16.171 -8.437 -12.314 1.00 63.35 H new ATOM 0 HZ2 LYS A 36 14.927 -9.219 -11.463 1.00 63.35 H new ATOM 0 HZ3 LYS A 36 14.605 -7.781 -12.306 1.00 63.35 H new ATOM 552 N LYS A 37 13.868 -1.906 -8.897 1.00 21.51 N ATOM 553 CA LYS A 37 12.997 -0.770 -9.177 1.00 10.22 C ATOM 554 C LYS A 37 11.543 -1.214 -9.294 1.00 14.31 C ATOM 555 O LYS A 37 11.041 -1.454 -10.393 1.00 64.42 O ATOM 556 CB LYS A 37 13.433 -0.073 -10.468 1.00 41.15 C ATOM 557 CG LYS A 37 14.208 1.212 -10.232 1.00 34.22 C ATOM 558 CD LYS A 37 13.315 2.306 -9.669 1.00 11.24 C ATOM 559 CE LYS A 37 14.105 3.286 -8.814 1.00 40.52 C ATOM 560 NZ LYS A 37 13.754 4.699 -9.123 1.00 31.53 N ATOM 0 H LYS A 37 14.424 -1.811 -8.047 1.00 21.51 H new ATOM 0 HA LYS A 37 13.079 -0.069 -8.346 1.00 10.22 H new ATOM 0 HB2 LYS A 37 14.049 -0.758 -11.051 1.00 41.15 H new ATOM 0 HB3 LYS A 37 12.550 0.150 -11.067 1.00 41.15 H new ATOM 0 HG2 LYS A 37 15.030 1.021 -9.542 1.00 34.22 H new ATOM 0 HG3 LYS A 37 14.651 1.549 -11.170 1.00 34.22 H new ATOM 0 HD2 LYS A 37 12.834 2.841 -10.487 1.00 11.24 H new ATOM 0 HD3 LYS A 37 12.521 1.858 -9.071 1.00 11.24 H new ATOM 0 HE2 LYS A 37 13.912 3.086 -7.760 1.00 40.52 H new ATOM 0 HE3 LYS A 37 15.172 3.133 -8.977 1.00 40.52 H new ATOM 0 HZ1 LYS A 37 14.313 5.335 -8.520 1.00 31.53 H new ATOM 0 HZ2 LYS A 37 13.962 4.898 -10.122 1.00 31.53 H new ATOM 0 HZ3 LYS A 37 12.741 4.853 -8.943 1.00 31.53 H new ATOM 574 N LYS A 38 10.868 -1.322 -8.154 1.00 41.32 N ATOM 575 CA LYS A 38 9.470 -1.737 -8.128 1.00 64.43 C ATOM 576 C LYS A 38 8.545 -0.524 -8.087 1.00 11.24 C ATOM 577 O LYS A 38 7.408 -0.582 -8.554 1.00 10.22 O ATOM 578 CB LYS A 38 9.206 -2.634 -6.917 1.00 11.12 C ATOM 579 CG LYS A 38 9.641 -2.020 -5.598 1.00 13.52 C ATOM 580 CD LYS A 38 10.909 -2.674 -5.072 1.00 12.12 C ATOM 581 CE LYS A 38 10.599 -3.718 -4.011 1.00 1.44 C ATOM 582 NZ LYS A 38 10.541 -5.093 -4.585 1.00 24.43 N ATOM 0 H LYS A 38 11.267 -1.128 -7.236 1.00 41.32 H new ATOM 0 HA LYS A 38 9.265 -2.299 -9.040 1.00 64.43 H new ATOM 0 HB2 LYS A 38 8.141 -2.861 -6.869 1.00 11.12 H new ATOM 0 HB3 LYS A 38 9.727 -3.581 -7.057 1.00 11.12 H new ATOM 0 HG2 LYS A 38 9.809 -0.951 -5.731 1.00 13.52 H new ATOM 0 HG3 LYS A 38 8.843 -2.128 -4.864 1.00 13.52 H new ATOM 0 HD2 LYS A 38 11.448 -3.141 -5.897 1.00 12.12 H new ATOM 0 HD3 LYS A 38 11.566 -1.912 -4.653 1.00 12.12 H new ATOM 0 HE2 LYS A 38 11.361 -3.681 -3.232 1.00 1.44 H new ATOM 0 HE3 LYS A 38 9.646 -3.482 -3.537 1.00 1.44 H new ATOM 0 HZ1 LYS A 38 10.327 -5.776 -3.830 1.00 24.43 H new ATOM 0 HZ2 LYS A 38 9.797 -5.135 -5.311 1.00 24.43 H new ATOM 0 HZ3 LYS A 38 11.458 -5.329 -5.015 1.00 24.43 H new ATOM 596 N HIS A 39 9.042 0.573 -7.527 1.00 21.14 N ATOM 597 CA HIS A 39 8.259 1.802 -7.427 1.00 24.21 C ATOM 598 C HIS A 39 8.162 2.496 -8.783 1.00 11.45 C ATOM 599 O HIS A 39 7.343 2.123 -9.624 1.00 11.52 O ATOM 600 CB HIS A 39 8.884 2.747 -6.402 1.00 33.25 C ATOM 601 CG HIS A 39 8.109 4.014 -6.205 1.00 34.43 C ATOM 602 ND1 HIS A 39 8.667 5.165 -5.694 1.00 65.32 N ATOM 603 CD2 HIS A 39 6.811 4.306 -6.456 1.00 64.41 C ATOM 604 CE1 HIS A 39 7.746 6.113 -5.638 1.00 52.34 C ATOM 605 NE2 HIS A 39 6.611 5.615 -6.094 1.00 2.43 N ATOM 0 H HIS A 39 9.982 0.638 -7.136 1.00 21.14 H new ATOM 0 HA HIS A 39 7.253 1.538 -7.101 1.00 24.21 H new ATOM 0 HB2 HIS A 39 8.967 2.229 -5.446 1.00 33.25 H new ATOM 0 HB3 HIS A 39 9.897 2.996 -6.719 1.00 33.25 H new ATOM 0 HD2 HIS A 39 6.071 3.634 -6.865 1.00 64.41 H new ATOM 0 HE1 HIS A 39 7.896 7.121 -5.281 1.00 52.34 H new ATOM 0 HE2 HIS A 39 5.728 6.121 -6.166 1.00 2.43 H new TER 614 HIS A 39