USER MOD reduce.3.24.130724 H: found=0, std=0, add=484, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 484 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 34 SER OG : rot 67:sc= 1.09 USER MOD Set 1.2: A 47 GLN : amide:sc= 0 X(o=1.1,f=0.98) USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -112:sc= -0.0102 (180deg=-0.201) USER MOD Single : A 5 TYR OH : rot -138:sc= -0.716! USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -3.49 K(o=-3.5,f=-7.4!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -0.953 K(o=-0.95,f=-2.6!) USER MOD Single : A 20 ASN : amide:sc= -2.43 K(o=-2.4,f=-12!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -0.568 X(o=-0.57,f=-1.1) USER MOD Single : A 28 LYS NZ :NH3+ -145:sc= -0.276 (180deg=-1.81!) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot -85:sc= 0.505 USER MOD Single : A 41 THR OG1 : rot -80:sc= -0.754 USER MOD Single : A 43 SER OG : rot -170:sc= -1.87! USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 ASN :FLIP amide:sc= -0.105 F(o=-1.4,f=-0.1) USER MOD Single : A 56 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0541) USER MOD Single : A 58 SER OG : rot 160:sc= 0.101 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -3.040 14.737 -3.030 1.00 0.00 N ATOM 2 CA LYS A 1 -3.596 13.430 -3.486 1.00 0.00 C ATOM 3 C LYS A 1 -2.561 12.683 -4.334 1.00 0.00 C ATOM 4 O LYS A 1 -2.077 13.189 -5.326 1.00 0.00 O ATOM 5 CB LYS A 1 -4.821 13.796 -4.328 1.00 0.00 C ATOM 6 CG LYS A 1 -6.095 13.545 -3.515 1.00 0.00 C ATOM 7 CD LYS A 1 -7.287 14.215 -4.204 1.00 0.00 C ATOM 8 CE LYS A 1 -7.414 15.662 -3.721 1.00 0.00 C ATOM 9 NZ LYS A 1 -8.090 15.567 -2.396 1.00 0.00 N ATOM 0 H1 LYS A 1 -3.750 15.235 -2.456 1.00 0.00 H new ATOM 0 H2 LYS A 1 -2.187 14.571 -2.458 1.00 0.00 H new ATOM 0 H3 LYS A 1 -2.795 15.317 -3.857 1.00 0.00 H new ATOM 0 HA LYS A 1 -3.855 12.775 -2.654 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -4.769 14.842 -4.628 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -4.838 13.202 -5.242 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -6.272 12.474 -3.420 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -5.977 13.939 -2.506 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -7.154 14.193 -5.286 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -8.203 13.666 -3.984 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -6.436 16.136 -3.633 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -7.997 16.262 -4.420 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -9.044 15.976 -2.463 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -8.160 14.569 -2.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -7.538 16.090 -1.686 1.00 0.00 H new ATOM 25 N ILE A 2 -2.217 11.482 -3.950 1.00 0.00 N ATOM 26 CA ILE A 2 -1.213 10.706 -4.736 1.00 0.00 C ATOM 27 C ILE A 2 -1.707 9.275 -4.969 1.00 0.00 C ATOM 28 O ILE A 2 -2.500 8.750 -4.215 1.00 0.00 O ATOM 29 CB ILE A 2 0.051 10.702 -3.874 1.00 0.00 C ATOM 30 CG1 ILE A 2 1.071 9.728 -4.471 1.00 0.00 C ATOM 31 CG2 ILE A 2 -0.299 10.265 -2.452 1.00 0.00 C ATOM 32 CD1 ILE A 2 2.386 9.821 -3.693 1.00 0.00 C ATOM 0 H ILE A 2 -2.587 11.005 -3.128 1.00 0.00 H new ATOM 0 HA ILE A 2 -1.036 11.143 -5.719 1.00 0.00 H new ATOM 0 HB ILE A 2 0.476 11.706 -3.849 1.00 0.00 H new ATOM 0 HG12 ILE A 2 0.684 8.710 -4.430 1.00 0.00 H new ATOM 0 HG13 ILE A 2 1.241 9.962 -5.522 1.00 0.00 H new ATOM 0 HG21 ILE A 2 0.603 10.263 -1.840 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -1.025 10.958 -2.027 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -0.725 9.262 -2.474 1.00 0.00 H new ATOM 0 HD11 ILE A 2 3.111 9.127 -4.119 1.00 0.00 H new ATOM 0 HD12 ILE A 2 2.775 10.837 -3.757 1.00 0.00 H new ATOM 0 HD13 ILE A 2 2.210 9.565 -2.648 1.00 0.00 H new ATOM 44 N ASP A 3 -1.240 8.643 -6.010 1.00 0.00 N ATOM 45 CA ASP A 3 -1.676 7.245 -6.297 1.00 0.00 C ATOM 46 C ASP A 3 -0.455 6.330 -6.414 1.00 0.00 C ATOM 47 O ASP A 3 0.474 6.614 -7.143 1.00 0.00 O ATOM 48 CB ASP A 3 -2.410 7.329 -7.634 1.00 0.00 C ATOM 49 CG ASP A 3 -1.408 7.653 -8.744 1.00 0.00 C ATOM 50 OD1 ASP A 3 -1.104 8.822 -8.919 1.00 0.00 O ATOM 51 OD2 ASP A 3 -0.959 6.726 -9.400 1.00 0.00 O ATOM 0 H ASP A 3 -0.574 9.034 -6.676 1.00 0.00 H new ATOM 0 HA ASP A 3 -2.309 6.836 -5.509 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -2.912 6.385 -7.846 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -3.182 8.097 -7.590 1.00 0.00 H new ATOM 56 N GLY A 4 -0.442 5.235 -5.703 1.00 0.00 N ATOM 57 CA GLY A 4 0.731 4.318 -5.786 1.00 0.00 C ATOM 58 C GLY A 4 0.405 2.985 -5.112 1.00 0.00 C ATOM 59 O GLY A 4 -0.735 2.683 -4.823 1.00 0.00 O ATOM 0 H GLY A 4 -1.187 4.937 -5.073 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.999 4.151 -6.829 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.595 4.776 -5.305 1.00 0.00 H new ATOM 63 N TYR A 5 1.406 2.185 -4.854 1.00 0.00 N ATOM 64 CA TYR A 5 1.167 0.869 -4.194 1.00 0.00 C ATOM 65 C TYR A 5 1.743 0.892 -2.776 1.00 0.00 C ATOM 66 O TYR A 5 2.942 0.822 -2.592 1.00 0.00 O ATOM 67 CB TYR A 5 1.904 -0.156 -5.060 1.00 0.00 C ATOM 68 CG TYR A 5 1.485 -0.002 -6.504 1.00 0.00 C ATOM 69 CD1 TYR A 5 1.940 1.088 -7.255 1.00 0.00 C ATOM 70 CD2 TYR A 5 0.641 -0.951 -7.092 1.00 0.00 C ATOM 71 CE1 TYR A 5 1.552 1.229 -8.592 1.00 0.00 C ATOM 72 CE2 TYR A 5 0.254 -0.811 -8.429 1.00 0.00 C ATOM 73 CZ TYR A 5 0.709 0.279 -9.179 1.00 0.00 C ATOM 74 OH TYR A 5 0.327 0.416 -10.498 1.00 0.00 O ATOM 0 H TYR A 5 2.381 2.388 -5.073 1.00 0.00 H new ATOM 0 HA TYR A 5 0.107 0.632 -4.109 1.00 0.00 H new ATOM 0 HB2 TYR A 5 2.981 -0.017 -4.967 1.00 0.00 H new ATOM 0 HB3 TYR A 5 1.682 -1.165 -4.713 1.00 0.00 H new ATOM 0 HD1 TYR A 5 2.591 1.821 -6.802 1.00 0.00 H new ATOM 0 HD2 TYR A 5 0.288 -1.792 -6.513 1.00 0.00 H new ATOM 0 HE1 TYR A 5 1.903 2.071 -9.171 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -0.396 -1.545 -8.882 1.00 0.00 H new ATOM 0 HH TYR A 5 -0.625 0.202 -10.587 1.00 0.00 H new ATOM 84 N PRO A 6 0.865 1.008 -1.819 1.00 0.00 N ATOM 85 CA PRO A 6 1.290 1.064 -0.401 1.00 0.00 C ATOM 86 C PRO A 6 1.664 -0.327 0.123 1.00 0.00 C ATOM 87 O PRO A 6 0.821 -1.185 0.290 1.00 0.00 O ATOM 88 CB PRO A 6 0.053 1.593 0.318 1.00 0.00 C ATOM 89 CG PRO A 6 -1.103 1.214 -0.556 1.00 0.00 C ATOM 90 CD PRO A 6 -0.589 1.101 -1.968 1.00 0.00 C ATOM 0 HA PRO A 6 2.174 1.684 -0.252 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -0.043 1.153 1.311 1.00 0.00 H new ATOM 0 HB3 PRO A 6 0.108 2.673 0.452 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -1.536 0.269 -0.229 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -1.892 1.964 -0.494 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -0.994 0.222 -2.469 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -0.873 1.968 -2.565 1.00 0.00 H new ATOM 98 N VAL A 7 2.922 -0.551 0.396 1.00 0.00 N ATOM 99 CA VAL A 7 3.345 -1.885 0.925 1.00 0.00 C ATOM 100 C VAL A 7 3.128 -1.937 2.438 1.00 0.00 C ATOM 101 O VAL A 7 2.516 -1.061 3.017 1.00 0.00 O ATOM 102 CB VAL A 7 4.836 -2.003 0.596 1.00 0.00 C ATOM 103 CG1 VAL A 7 5.013 -2.162 -0.913 1.00 0.00 C ATOM 104 CG2 VAL A 7 5.566 -0.743 1.065 1.00 0.00 C ATOM 0 H VAL A 7 3.674 0.128 0.277 1.00 0.00 H new ATOM 0 HA VAL A 7 2.771 -2.701 0.485 1.00 0.00 H new ATOM 0 HB VAL A 7 5.251 -2.873 1.105 1.00 0.00 H new ATOM 0 HG11 VAL A 7 6.074 -2.246 -1.148 1.00 0.00 H new ATOM 0 HG12 VAL A 7 4.495 -3.061 -1.247 1.00 0.00 H new ATOM 0 HG13 VAL A 7 4.596 -1.293 -1.422 1.00 0.00 H new ATOM 0 HG21 VAL A 7 6.627 -0.829 0.830 1.00 0.00 H new ATOM 0 HG22 VAL A 7 5.151 0.128 0.558 1.00 0.00 H new ATOM 0 HG23 VAL A 7 5.441 -0.629 2.142 1.00 0.00 H new ATOM 114 N ASP A 8 3.629 -2.952 3.083 1.00 0.00 N ATOM 115 CA ASP A 8 3.453 -3.053 4.559 1.00 0.00 C ATOM 116 C ASP A 8 4.330 -2.008 5.261 1.00 0.00 C ATOM 117 O ASP A 8 4.375 -0.861 4.864 1.00 0.00 O ATOM 118 CB ASP A 8 3.899 -4.472 4.912 1.00 0.00 C ATOM 119 CG ASP A 8 5.344 -4.679 4.461 1.00 0.00 C ATOM 120 OD1 ASP A 8 5.591 -4.566 3.273 1.00 0.00 O ATOM 121 OD2 ASP A 8 6.176 -4.950 5.310 1.00 0.00 O ATOM 0 H ASP A 8 4.152 -3.715 2.654 1.00 0.00 H new ATOM 0 HA ASP A 8 2.427 -2.866 4.875 1.00 0.00 H new ATOM 0 HB2 ASP A 8 3.815 -4.634 5.987 1.00 0.00 H new ATOM 0 HB3 ASP A 8 3.248 -5.200 4.428 1.00 0.00 H new ATOM 126 N TYR A 9 5.025 -2.389 6.299 1.00 0.00 N ATOM 127 CA TYR A 9 5.889 -1.406 7.014 1.00 0.00 C ATOM 128 C TYR A 9 7.312 -1.437 6.450 1.00 0.00 C ATOM 129 O TYR A 9 7.794 -0.465 5.905 1.00 0.00 O ATOM 130 CB TYR A 9 5.883 -1.859 8.473 1.00 0.00 C ATOM 131 CG TYR A 9 5.454 -0.709 9.351 1.00 0.00 C ATOM 132 CD1 TYR A 9 4.093 -0.469 9.572 1.00 0.00 C ATOM 133 CD2 TYR A 9 6.416 0.118 9.940 1.00 0.00 C ATOM 134 CE1 TYR A 9 3.694 0.599 10.384 1.00 0.00 C ATOM 135 CE2 TYR A 9 6.017 1.186 10.752 1.00 0.00 C ATOM 136 CZ TYR A 9 4.656 1.428 10.973 1.00 0.00 C ATOM 137 OH TYR A 9 4.263 2.481 11.774 1.00 0.00 O ATOM 0 H TYR A 9 5.032 -3.335 6.682 1.00 0.00 H new ATOM 0 HA TYR A 9 5.527 -0.384 6.902 1.00 0.00 H new ATOM 0 HB2 TYR A 9 5.204 -2.702 8.601 1.00 0.00 H new ATOM 0 HB3 TYR A 9 6.876 -2.202 8.763 1.00 0.00 H new ATOM 0 HD1 TYR A 9 3.351 -1.108 9.116 1.00 0.00 H new ATOM 0 HD2 TYR A 9 7.466 -0.067 9.768 1.00 0.00 H new ATOM 0 HE1 TYR A 9 2.644 0.783 10.556 1.00 0.00 H new ATOM 0 HE2 TYR A 9 6.760 1.824 11.208 1.00 0.00 H new ATOM 0 HH TYR A 9 5.055 2.954 12.104 1.00 0.00 H new ATOM 147 N TRP A 10 7.989 -2.543 6.577 1.00 0.00 N ATOM 148 CA TRP A 10 9.381 -2.628 6.048 1.00 0.00 C ATOM 149 C TRP A 10 9.413 -3.494 4.787 1.00 0.00 C ATOM 150 O TRP A 10 10.416 -4.100 4.467 1.00 0.00 O ATOM 151 CB TRP A 10 10.202 -3.286 7.160 1.00 0.00 C ATOM 152 CG TRP A 10 9.805 -2.730 8.493 1.00 0.00 C ATOM 153 CD1 TRP A 10 10.313 -1.607 9.053 1.00 0.00 C ATOM 154 CD2 TRP A 10 8.832 -3.255 9.439 1.00 0.00 C ATOM 155 NE1 TRP A 10 9.710 -1.412 10.284 1.00 0.00 N ATOM 156 CE2 TRP A 10 8.791 -2.402 10.566 1.00 0.00 C ATOM 157 CE3 TRP A 10 7.989 -4.380 9.426 1.00 0.00 C ATOM 158 CZ2 TRP A 10 7.942 -2.656 11.644 1.00 0.00 C ATOM 159 CZ3 TRP A 10 7.133 -4.638 10.509 1.00 0.00 C ATOM 160 CH2 TRP A 10 7.110 -3.778 11.617 1.00 0.00 C ATOM 0 H TRP A 10 7.641 -3.392 7.023 1.00 0.00 H new ATOM 0 HA TRP A 10 9.774 -1.647 5.780 1.00 0.00 H new ATOM 0 HB2 TRP A 10 10.047 -4.365 7.147 1.00 0.00 H new ATOM 0 HB3 TRP A 10 11.265 -3.114 6.988 1.00 0.00 H new ATOM 0 HD1 TRP A 10 11.064 -0.969 8.612 1.00 0.00 H new ATOM 0 HE1 TRP A 10 9.920 -0.632 10.907 1.00 0.00 H new ATOM 0 HE3 TRP A 10 8.000 -5.049 8.579 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 7.928 -1.990 12.494 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 6.488 -5.504 10.489 1.00 0.00 H new ATOM 0 HH2 TRP A 10 6.451 -3.983 12.447 1.00 0.00 H new ATOM 171 N ASN A 11 8.322 -3.567 4.071 1.00 0.00 N ATOM 172 CA ASN A 11 8.293 -4.407 2.835 1.00 0.00 C ATOM 173 C ASN A 11 8.411 -5.890 3.210 1.00 0.00 C ATOM 174 O ASN A 11 8.524 -6.748 2.357 1.00 0.00 O ATOM 175 CB ASN A 11 9.514 -3.969 2.021 1.00 0.00 C ATOM 176 CG ASN A 11 9.060 -3.348 0.701 1.00 0.00 C ATOM 177 OD1 ASN A 11 7.888 -3.354 0.382 1.00 0.00 O ATOM 178 ND2 ASN A 11 9.949 -2.809 -0.088 1.00 0.00 N ATOM 0 H ASN A 11 7.451 -3.083 4.287 1.00 0.00 H new ATOM 0 HA ASN A 11 7.366 -4.284 2.275 1.00 0.00 H new ATOM 0 HB2 ASN A 11 10.102 -3.248 2.589 1.00 0.00 H new ATOM 0 HB3 ASN A 11 10.160 -4.825 1.827 1.00 0.00 H new ATOM 0 HD21 ASN A 11 9.660 -2.392 -0.973 1.00 0.00 H new ATOM 0 HD22 ASN A 11 10.933 -2.804 0.180 1.00 0.00 H new ATOM 185 N CYS A 12 8.396 -6.195 4.483 1.00 0.00 N ATOM 186 CA CYS A 12 8.519 -7.618 4.918 1.00 0.00 C ATOM 187 C CYS A 12 7.159 -8.315 4.880 1.00 0.00 C ATOM 188 O CYS A 12 6.937 -9.228 4.109 1.00 0.00 O ATOM 189 CB CYS A 12 9.028 -7.548 6.358 1.00 0.00 C ATOM 190 SG CYS A 12 10.723 -6.918 6.374 1.00 0.00 S ATOM 0 H CYS A 12 8.304 -5.518 5.240 1.00 0.00 H new ATOM 0 HA CYS A 12 9.185 -8.184 4.266 1.00 0.00 H new ATOM 0 HB2 CYS A 12 8.383 -6.900 6.951 1.00 0.00 H new ATOM 0 HB3 CYS A 12 8.993 -8.537 6.815 1.00 0.00 H new ATOM 195 N LYS A 13 6.257 -7.893 5.720 1.00 0.00 N ATOM 196 CA LYS A 13 4.905 -8.523 5.764 1.00 0.00 C ATOM 197 C LYS A 13 4.426 -8.883 4.356 1.00 0.00 C ATOM 198 O LYS A 13 4.598 -9.997 3.900 1.00 0.00 O ATOM 199 CB LYS A 13 4.000 -7.461 6.386 1.00 0.00 C ATOM 200 CG LYS A 13 4.180 -7.464 7.904 1.00 0.00 C ATOM 201 CD LYS A 13 3.082 -8.315 8.544 1.00 0.00 C ATOM 202 CE LYS A 13 1.910 -7.417 8.943 1.00 0.00 C ATOM 203 NZ LYS A 13 0.916 -8.329 9.578 1.00 0.00 N ATOM 0 H LYS A 13 6.398 -7.132 6.384 1.00 0.00 H new ATOM 0 HA LYS A 13 4.904 -9.451 6.335 1.00 0.00 H new ATOM 0 HB2 LYS A 13 4.244 -6.478 5.982 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.959 -7.661 6.132 1.00 0.00 H new ATOM 0 HG2 LYS A 13 5.161 -7.861 8.164 1.00 0.00 H new ATOM 0 HG3 LYS A 13 4.136 -6.445 8.288 1.00 0.00 H new ATOM 0 HD2 LYS A 13 2.746 -9.081 7.845 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.472 -8.833 9.420 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.229 -6.638 9.636 1.00 0.00 H new ATOM 0 HE3 LYS A 13 1.485 -6.915 8.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 0.084 -7.781 9.877 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 0.624 -9.055 8.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 1.345 -8.787 10.407 1.00 0.00 H new ATOM 217 N ARG A 14 3.822 -7.958 3.661 1.00 0.00 N ATOM 218 CA ARG A 14 3.335 -8.269 2.287 1.00 0.00 C ATOM 219 C ARG A 14 2.997 -6.982 1.529 1.00 0.00 C ATOM 220 O ARG A 14 2.020 -6.320 1.816 1.00 0.00 O ATOM 221 CB ARG A 14 2.071 -9.104 2.504 1.00 0.00 C ATOM 222 CG ARG A 14 2.175 -10.412 1.716 1.00 0.00 C ATOM 223 CD ARG A 14 1.273 -11.467 2.360 1.00 0.00 C ATOM 224 NE ARG A 14 2.066 -12.009 3.497 1.00 0.00 N ATOM 225 CZ ARG A 14 1.482 -12.263 4.638 1.00 0.00 C ATOM 226 NH1 ARG A 14 0.579 -11.445 5.106 1.00 0.00 N ATOM 227 NH2 ARG A 14 1.802 -13.335 5.309 1.00 0.00 N ATOM 0 H ARG A 14 3.645 -7.006 3.982 1.00 0.00 H new ATOM 0 HA ARG A 14 4.085 -8.793 1.695 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.942 -9.317 3.565 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.193 -8.543 2.182 1.00 0.00 H new ATOM 0 HG2 ARG A 14 1.880 -10.249 0.679 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.208 -10.760 1.703 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.337 -11.028 2.705 1.00 0.00 H new ATOM 0 HD3 ARG A 14 1.014 -12.252 1.649 1.00 0.00 H new ATOM 0 HE ARG A 14 3.065 -12.182 3.386 1.00 0.00 H new ATOM 0 HH11 ARG A 14 0.329 -10.607 4.581 1.00 0.00 H new ATOM 0 HH12 ARG A 14 0.123 -11.644 5.997 1.00 0.00 H new ATOM 0 HH21 ARG A 14 2.508 -13.974 4.943 1.00 0.00 H new ATOM 0 HH22 ARG A 14 1.347 -13.534 6.200 1.00 0.00 H new ATOM 241 N ILE A 15 3.790 -6.628 0.553 1.00 0.00 N ATOM 242 CA ILE A 15 3.498 -5.392 -0.228 1.00 0.00 C ATOM 243 C ILE A 15 2.029 -5.398 -0.656 1.00 0.00 C ATOM 244 O ILE A 15 1.433 -4.368 -0.905 1.00 0.00 O ATOM 245 CB ILE A 15 4.413 -5.473 -1.449 1.00 0.00 C ATOM 246 CG1 ILE A 15 4.055 -6.717 -2.265 1.00 0.00 C ATOM 247 CG2 ILE A 15 5.870 -5.569 -0.991 1.00 0.00 C ATOM 248 CD1 ILE A 15 4.862 -6.729 -3.565 1.00 0.00 C ATOM 0 H ILE A 15 4.624 -7.139 0.264 1.00 0.00 H new ATOM 0 HA ILE A 15 3.668 -4.480 0.344 1.00 0.00 H new ATOM 0 HB ILE A 15 4.284 -4.581 -2.062 1.00 0.00 H new ATOM 0 HG12 ILE A 15 4.265 -7.617 -1.686 1.00 0.00 H new ATOM 0 HG13 ILE A 15 2.988 -6.723 -2.488 1.00 0.00 H new ATOM 0 HG21 ILE A 15 6.522 -5.627 -1.862 1.00 0.00 H new ATOM 0 HG22 ILE A 15 6.126 -4.687 -0.404 1.00 0.00 H new ATOM 0 HG23 ILE A 15 6.001 -6.462 -0.380 1.00 0.00 H new ATOM 0 HD11 ILE A 15 4.605 -7.616 -4.144 1.00 0.00 H new ATOM 0 HD12 ILE A 15 4.630 -5.836 -4.146 1.00 0.00 H new ATOM 0 HD13 ILE A 15 5.927 -6.743 -3.332 1.00 0.00 H new ATOM 260 N CYS A 16 1.449 -6.562 -0.738 1.00 0.00 N ATOM 261 CA CYS A 16 0.017 -6.671 -1.142 1.00 0.00 C ATOM 262 C CYS A 16 -0.616 -7.901 -0.487 1.00 0.00 C ATOM 263 O CYS A 16 -0.117 -9.003 -0.603 1.00 0.00 O ATOM 264 CB CYS A 16 0.043 -6.835 -2.660 1.00 0.00 C ATOM 265 SG CYS A 16 -1.631 -7.172 -3.264 1.00 0.00 S ATOM 0 H CYS A 16 1.908 -7.451 -0.541 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.567 -5.803 -0.836 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.434 -5.931 -3.127 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.711 -7.651 -2.936 1.00 0.00 H new ATOM 270 N TRP A 17 -1.709 -7.724 0.201 1.00 0.00 N ATOM 271 CA TRP A 17 -2.365 -8.887 0.861 1.00 0.00 C ATOM 272 C TRP A 17 -3.295 -9.600 -0.126 1.00 0.00 C ATOM 273 O TRP A 17 -3.191 -9.432 -1.324 1.00 0.00 O ATOM 274 CB TRP A 17 -3.165 -8.287 2.016 1.00 0.00 C ATOM 275 CG TRP A 17 -3.063 -9.179 3.210 1.00 0.00 C ATOM 276 CD1 TRP A 17 -1.905 -9.626 3.749 1.00 0.00 C ATOM 277 CD2 TRP A 17 -4.135 -9.740 4.019 1.00 0.00 C ATOM 278 NE1 TRP A 17 -2.199 -10.426 4.838 1.00 0.00 N ATOM 279 CE2 TRP A 17 -3.560 -10.528 5.045 1.00 0.00 C ATOM 280 CE3 TRP A 17 -5.536 -9.644 3.964 1.00 0.00 C ATOM 281 CZ2 TRP A 17 -4.349 -11.195 5.983 1.00 0.00 C ATOM 282 CZ3 TRP A 17 -6.333 -10.314 4.906 1.00 0.00 C ATOM 283 CH2 TRP A 17 -5.739 -11.088 5.913 1.00 0.00 C ATOM 0 H TRP A 17 -2.176 -6.827 0.335 1.00 0.00 H new ATOM 0 HA TRP A 17 -1.644 -9.627 1.207 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -2.786 -7.294 2.257 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -4.209 -8.168 1.726 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -0.914 -9.396 3.388 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -1.496 -10.885 5.418 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -6.003 -9.051 3.192 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -3.888 -11.790 6.757 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -7.409 -10.233 4.855 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -6.357 -11.601 6.635 1.00 0.00 H new ATOM 294 N TYR A 18 -4.200 -10.397 0.371 1.00 0.00 N ATOM 295 CA TYR A 18 -5.135 -11.124 -0.536 1.00 0.00 C ATOM 296 C TYR A 18 -6.498 -10.432 -0.553 1.00 0.00 C ATOM 297 O TYR A 18 -7.015 -10.074 -1.592 1.00 0.00 O ATOM 298 CB TYR A 18 -5.254 -12.526 0.063 1.00 0.00 C ATOM 299 CG TYR A 18 -5.130 -13.558 -1.032 1.00 0.00 C ATOM 300 CD1 TYR A 18 -5.575 -13.263 -2.327 1.00 0.00 C ATOM 301 CD2 TYR A 18 -4.570 -14.809 -0.751 1.00 0.00 C ATOM 302 CE1 TYR A 18 -5.458 -14.222 -3.341 1.00 0.00 C ATOM 303 CE2 TYR A 18 -4.454 -15.768 -1.765 1.00 0.00 C ATOM 304 CZ TYR A 18 -4.899 -15.475 -3.060 1.00 0.00 C ATOM 305 OH TYR A 18 -4.784 -16.420 -4.059 1.00 0.00 O ATOM 0 H TYR A 18 -4.333 -10.577 1.366 1.00 0.00 H new ATOM 0 HA TYR A 18 -4.778 -11.148 -1.566 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -4.476 -12.680 0.811 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -6.212 -12.635 0.572 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -6.008 -12.297 -2.543 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -4.227 -15.035 0.248 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -5.799 -13.995 -4.340 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -4.021 -16.734 -1.548 1.00 0.00 H new ATOM 0 HH TYR A 18 -4.374 -17.232 -3.695 1.00 0.00 H new ATOM 315 N ASN A 19 -7.081 -10.245 0.595 1.00 0.00 N ATOM 316 CA ASN A 19 -8.413 -9.578 0.658 1.00 0.00 C ATOM 317 C ASN A 19 -8.325 -8.161 0.084 1.00 0.00 C ATOM 318 O ASN A 19 -7.669 -7.298 0.633 1.00 0.00 O ATOM 319 CB ASN A 19 -8.763 -9.534 2.146 1.00 0.00 C ATOM 320 CG ASN A 19 -9.858 -10.560 2.445 1.00 0.00 C ATOM 321 OD1 ASN A 19 -10.739 -10.778 1.637 1.00 0.00 O ATOM 322 ND2 ASN A 19 -9.840 -11.203 3.580 1.00 0.00 N ATOM 0 H ASN A 19 -6.694 -10.525 1.496 1.00 0.00 H new ATOM 0 HA ASN A 19 -9.168 -10.108 0.077 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -7.877 -9.747 2.745 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -9.101 -8.535 2.421 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -10.565 -11.889 3.789 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -9.100 -11.020 4.258 1.00 0.00 H new ATOM 329 N ASN A 20 -8.980 -7.918 -1.017 1.00 0.00 N ATOM 330 CA ASN A 20 -8.934 -6.559 -1.629 1.00 0.00 C ATOM 331 C ASN A 20 -9.476 -5.515 -0.648 1.00 0.00 C ATOM 332 O ASN A 20 -9.287 -4.328 -0.825 1.00 0.00 O ATOM 333 CB ASN A 20 -9.835 -6.650 -2.861 1.00 0.00 C ATOM 334 CG ASN A 20 -11.193 -7.228 -2.457 1.00 0.00 C ATOM 335 OD1 ASN A 20 -11.490 -7.354 -1.285 1.00 0.00 O ATOM 336 ND2 ASN A 20 -12.038 -7.586 -3.385 1.00 0.00 N ATOM 0 H ASN A 20 -9.546 -8.601 -1.520 1.00 0.00 H new ATOM 0 HA ASN A 20 -7.918 -6.257 -1.885 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -9.965 -5.662 -3.304 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -9.370 -7.280 -3.619 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -12.946 -7.971 -3.126 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -11.790 -7.481 -4.369 1.00 0.00 H new ATOM 343 N LYS A 21 -10.153 -5.946 0.382 1.00 0.00 N ATOM 344 CA LYS A 21 -10.706 -4.972 1.367 1.00 0.00 C ATOM 345 C LYS A 21 -9.719 -4.764 2.520 1.00 0.00 C ATOM 346 O LYS A 21 -9.684 -3.717 3.135 1.00 0.00 O ATOM 347 CB LYS A 21 -12.005 -5.607 1.871 1.00 0.00 C ATOM 348 CG LYS A 21 -11.686 -6.864 2.683 1.00 0.00 C ATOM 349 CD LYS A 21 -12.965 -7.373 3.352 1.00 0.00 C ATOM 350 CE LYS A 21 -12.876 -8.890 3.536 1.00 0.00 C ATOM 351 NZ LYS A 21 -12.440 -9.081 4.947 1.00 0.00 N ATOM 0 H LYS A 21 -10.347 -6.927 0.584 1.00 0.00 H new ATOM 0 HA LYS A 21 -10.881 -3.992 0.924 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -12.554 -4.895 2.487 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -12.648 -5.861 1.028 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -11.270 -7.634 2.034 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -10.931 -6.642 3.437 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -13.101 -6.886 4.318 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -13.832 -7.120 2.742 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -13.839 -9.367 3.352 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -12.163 -9.331 2.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -12.356 -10.098 5.150 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -11.518 -8.622 5.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -13.141 -8.657 5.587 1.00 0.00 H new ATOM 365 N TYR A 22 -8.914 -5.747 2.812 1.00 0.00 N ATOM 366 CA TYR A 22 -7.927 -5.595 3.922 1.00 0.00 C ATOM 367 C TYR A 22 -6.972 -4.438 3.620 1.00 0.00 C ATOM 368 O TYR A 22 -6.724 -3.590 4.453 1.00 0.00 O ATOM 369 CB TYR A 22 -7.167 -6.920 3.961 1.00 0.00 C ATOM 370 CG TYR A 22 -6.207 -6.916 5.127 1.00 0.00 C ATOM 371 CD1 TYR A 22 -6.693 -6.765 6.431 1.00 0.00 C ATOM 372 CD2 TYR A 22 -4.832 -7.063 4.905 1.00 0.00 C ATOM 373 CE1 TYR A 22 -5.805 -6.762 7.514 1.00 0.00 C ATOM 374 CE2 TYR A 22 -3.944 -7.060 5.987 1.00 0.00 C ATOM 375 CZ TYR A 22 -4.430 -6.909 7.291 1.00 0.00 C ATOM 376 OH TYR A 22 -3.553 -6.908 8.358 1.00 0.00 O ATOM 0 H TYR A 22 -8.895 -6.647 2.333 1.00 0.00 H new ATOM 0 HA TYR A 22 -8.407 -5.373 4.875 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -7.867 -7.750 4.055 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -6.622 -7.067 3.028 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -7.753 -6.651 6.602 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -4.457 -7.179 3.899 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -6.180 -6.646 8.520 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -2.884 -7.174 5.816 1.00 0.00 H new ATOM 0 HH TYR A 22 -2.637 -7.021 8.029 1.00 0.00 H new ATOM 386 N CYS A 23 -6.434 -4.399 2.429 1.00 0.00 N ATOM 387 CA CYS A 23 -5.494 -3.299 2.067 1.00 0.00 C ATOM 388 C CYS A 23 -6.227 -1.954 2.074 1.00 0.00 C ATOM 389 O CYS A 23 -5.705 -0.953 2.523 1.00 0.00 O ATOM 390 CB CYS A 23 -5.010 -3.641 0.656 1.00 0.00 C ATOM 391 SG CYS A 23 -3.287 -3.120 0.461 1.00 0.00 S ATOM 0 H CYS A 23 -6.606 -5.082 1.691 1.00 0.00 H new ATOM 0 HA CYS A 23 -4.667 -3.212 2.771 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -5.098 -4.713 0.480 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -5.637 -3.144 -0.085 1.00 0.00 H new ATOM 396 N ASN A 24 -7.437 -1.924 1.580 1.00 0.00 N ATOM 397 CA ASN A 24 -8.202 -0.644 1.561 1.00 0.00 C ATOM 398 C ASN A 24 -8.331 -0.086 2.981 1.00 0.00 C ATOM 399 O ASN A 24 -8.307 1.109 3.192 1.00 0.00 O ATOM 400 CB ASN A 24 -9.578 -1.010 1.004 1.00 0.00 C ATOM 401 CG ASN A 24 -10.196 0.210 0.320 1.00 0.00 C ATOM 402 OD1 ASN A 24 -11.057 0.077 -0.527 1.00 0.00 O ATOM 403 ND2 ASN A 24 -9.789 1.405 0.653 1.00 0.00 N ATOM 0 H ASN A 24 -7.927 -2.729 1.190 1.00 0.00 H new ATOM 0 HA ASN A 24 -7.710 0.121 0.960 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -9.487 -1.831 0.293 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.227 -1.356 1.809 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -10.194 2.226 0.202 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -9.066 1.518 1.364 1.00 0.00 H new ATOM 410 N ASP A 25 -8.468 -0.943 3.956 1.00 0.00 N ATOM 411 CA ASP A 25 -8.596 -0.459 5.359 1.00 0.00 C ATOM 412 C ASP A 25 -7.367 0.367 5.742 1.00 0.00 C ATOM 413 O ASP A 25 -7.470 1.518 6.117 1.00 0.00 O ATOM 414 CB ASP A 25 -8.677 -1.727 6.211 1.00 0.00 C ATOM 415 CG ASP A 25 -9.346 -1.403 7.548 1.00 0.00 C ATOM 416 OD1 ASP A 25 -10.561 -1.483 7.614 1.00 0.00 O ATOM 417 OD2 ASP A 25 -8.632 -1.079 8.483 1.00 0.00 O ATOM 0 H ASP A 25 -8.497 -1.956 3.841 1.00 0.00 H new ATOM 0 HA ASP A 25 -9.468 0.180 5.499 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -9.244 -2.495 5.685 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -7.678 -2.128 6.380 1.00 0.00 H new ATOM 422 N LEU A 26 -6.202 -0.212 5.645 1.00 0.00 N ATOM 423 CA LEU A 26 -4.964 0.538 5.998 1.00 0.00 C ATOM 424 C LEU A 26 -4.787 1.733 5.061 1.00 0.00 C ATOM 425 O LEU A 26 -4.379 2.801 5.471 1.00 0.00 O ATOM 426 CB LEU A 26 -3.828 -0.467 5.807 1.00 0.00 C ATOM 427 CG LEU A 26 -3.067 -0.630 7.122 1.00 0.00 C ATOM 428 CD1 LEU A 26 -1.948 -1.656 6.940 1.00 0.00 C ATOM 429 CD2 LEU A 26 -2.464 0.716 7.529 1.00 0.00 C ATOM 0 H LEU A 26 -6.054 -1.173 5.336 1.00 0.00 H new ATOM 0 HA LEU A 26 -4.993 0.933 7.013 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.229 -1.428 5.485 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.152 -0.124 5.023 1.00 0.00 H new ATOM 0 HG LEU A 26 -3.750 -0.973 7.899 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.405 -1.772 7.878 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -2.377 -2.614 6.648 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.263 -1.314 6.164 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.920 0.602 8.467 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.780 1.058 6.752 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.261 1.448 7.658 1.00 0.00 H new ATOM 441 N CYS A 27 -5.092 1.563 3.804 1.00 0.00 N ATOM 442 CA CYS A 27 -4.941 2.695 2.848 1.00 0.00 C ATOM 443 C CYS A 27 -5.872 3.840 3.247 1.00 0.00 C ATOM 444 O CYS A 27 -5.527 5.000 3.136 1.00 0.00 O ATOM 445 CB CYS A 27 -5.333 2.122 1.488 1.00 0.00 C ATOM 446 SG CYS A 27 -3.905 1.270 0.771 1.00 0.00 S ATOM 0 H CYS A 27 -5.438 0.693 3.399 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.929 3.099 2.835 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -6.168 1.430 1.598 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.666 2.921 0.825 1.00 0.00 H new ATOM 451 N LYS A 28 -7.047 3.527 3.720 1.00 0.00 N ATOM 452 CA LYS A 28 -7.987 4.605 4.135 1.00 0.00 C ATOM 453 C LYS A 28 -7.387 5.376 5.309 1.00 0.00 C ATOM 454 O LYS A 28 -7.627 6.553 5.480 1.00 0.00 O ATOM 455 CB LYS A 28 -9.270 3.889 4.555 1.00 0.00 C ATOM 456 CG LYS A 28 -10.467 4.532 3.853 1.00 0.00 C ATOM 457 CD LYS A 28 -10.841 3.707 2.621 1.00 0.00 C ATOM 458 CE LYS A 28 -12.152 4.233 2.029 1.00 0.00 C ATOM 459 NZ LYS A 28 -13.151 4.096 3.126 1.00 0.00 N ATOM 0 H LYS A 28 -7.395 2.575 3.837 1.00 0.00 H new ATOM 0 HA LYS A 28 -8.179 5.322 3.337 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -9.209 2.831 4.298 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.394 3.948 5.636 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -11.315 4.589 4.536 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.224 5.553 3.560 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -10.046 3.764 1.878 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.948 2.657 2.893 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -12.054 5.271 1.712 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -12.448 3.658 1.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -14.078 3.852 2.723 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -12.849 3.345 3.779 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -13.225 4.995 3.643 1.00 0.00 H new ATOM 473 N GLY A 29 -6.587 4.724 6.108 1.00 0.00 N ATOM 474 CA GLY A 29 -5.948 5.429 7.250 1.00 0.00 C ATOM 475 C GLY A 29 -5.053 6.519 6.671 1.00 0.00 C ATOM 476 O GLY A 29 -4.812 7.541 7.280 1.00 0.00 O ATOM 0 H GLY A 29 -6.350 3.736 6.018 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -6.704 5.861 7.905 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -5.364 4.733 7.852 1.00 0.00 H new ATOM 480 N LEU A 30 -4.580 6.302 5.474 1.00 0.00 N ATOM 481 CA LEU A 30 -3.716 7.312 4.807 1.00 0.00 C ATOM 482 C LEU A 30 -4.578 8.175 3.884 1.00 0.00 C ATOM 483 O LEU A 30 -4.092 8.829 2.984 1.00 0.00 O ATOM 484 CB LEU A 30 -2.703 6.499 4.002 1.00 0.00 C ATOM 485 CG LEU A 30 -1.905 5.603 4.949 1.00 0.00 C ATOM 486 CD1 LEU A 30 -1.434 4.356 4.200 1.00 0.00 C ATOM 487 CD2 LEU A 30 -0.692 6.372 5.474 1.00 0.00 C ATOM 0 H LEU A 30 -4.758 5.460 4.926 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.219 7.980 5.511 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.217 5.892 3.256 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -2.031 7.166 3.462 1.00 0.00 H new ATOM 0 HG LEU A 30 -2.537 5.304 5.785 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -0.865 3.718 4.877 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -2.299 3.808 3.826 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -0.802 4.652 3.363 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -0.122 5.735 6.150 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -0.061 6.671 4.637 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -1.028 7.260 6.010 1.00 0.00 H new ATOM 499 N LYS A 31 -5.863 8.179 4.112 1.00 0.00 N ATOM 500 CA LYS A 31 -6.786 8.996 3.269 1.00 0.00 C ATOM 501 C LYS A 31 -6.925 8.395 1.867 1.00 0.00 C ATOM 502 O LYS A 31 -7.478 9.013 0.979 1.00 0.00 O ATOM 503 CB LYS A 31 -6.140 10.383 3.195 1.00 0.00 C ATOM 504 CG LYS A 31 -7.209 11.430 2.866 1.00 0.00 C ATOM 505 CD LYS A 31 -7.100 12.598 3.849 1.00 0.00 C ATOM 506 CE LYS A 31 -6.271 13.721 3.219 1.00 0.00 C ATOM 507 NZ LYS A 31 -7.243 14.819 2.961 1.00 0.00 N ATOM 0 H LYS A 31 -6.318 7.646 4.853 1.00 0.00 H new ATOM 0 HA LYS A 31 -7.790 9.032 3.691 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -5.661 10.623 4.144 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -5.361 10.392 2.433 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -7.081 11.788 1.844 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -8.201 10.983 2.925 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -8.094 12.965 4.105 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -6.634 12.264 4.776 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -5.475 14.047 3.889 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -5.795 13.390 2.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -6.749 15.626 2.529 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -7.985 14.481 2.315 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -7.675 15.118 3.858 1.00 0.00 H new ATOM 521 N ALA A 32 -6.442 7.199 1.651 1.00 0.00 N ATOM 522 CA ALA A 32 -6.566 6.593 0.297 1.00 0.00 C ATOM 523 C ALA A 32 -7.924 5.901 0.156 1.00 0.00 C ATOM 524 O ALA A 32 -8.143 4.825 0.680 1.00 0.00 O ATOM 525 CB ALA A 32 -5.422 5.584 0.212 1.00 0.00 C ATOM 0 H ALA A 32 -5.972 6.622 2.348 1.00 0.00 H new ATOM 0 HA ALA A 32 -6.508 7.333 -0.502 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -5.443 5.091 -0.760 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -4.471 6.101 0.336 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -5.535 4.838 0.999 1.00 0.00 H new ATOM 531 N ASP A 33 -8.839 6.517 -0.539 1.00 0.00 N ATOM 532 CA ASP A 33 -10.192 5.909 -0.712 1.00 0.00 C ATOM 533 C ASP A 33 -10.097 4.563 -1.434 1.00 0.00 C ATOM 534 O ASP A 33 -10.140 3.514 -0.822 1.00 0.00 O ATOM 535 CB ASP A 33 -10.973 6.920 -1.555 1.00 0.00 C ATOM 536 CG ASP A 33 -11.068 8.247 -0.800 1.00 0.00 C ATOM 537 OD1 ASP A 33 -10.264 8.457 0.093 1.00 0.00 O ATOM 538 OD2 ASP A 33 -11.943 9.031 -1.128 1.00 0.00 O ATOM 0 H ASP A 33 -8.709 7.419 -0.997 1.00 0.00 H new ATOM 0 HA ASP A 33 -10.675 5.710 0.245 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -10.478 7.070 -2.514 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -11.971 6.538 -1.768 1.00 0.00 H new ATOM 543 N SER A 34 -9.975 4.584 -2.733 1.00 0.00 N ATOM 544 CA SER A 34 -9.885 3.306 -3.499 1.00 0.00 C ATOM 545 C SER A 34 -8.587 2.570 -3.156 1.00 0.00 C ATOM 546 O SER A 34 -7.552 2.819 -3.739 1.00 0.00 O ATOM 547 CB SER A 34 -9.891 3.725 -4.969 1.00 0.00 C ATOM 548 OG SER A 34 -8.644 4.328 -5.289 1.00 0.00 O ATOM 0 H SER A 34 -9.934 5.432 -3.299 1.00 0.00 H new ATOM 0 HA SER A 34 -10.704 2.627 -3.264 1.00 0.00 H new ATOM 0 HB2 SER A 34 -10.063 2.857 -5.606 1.00 0.00 H new ATOM 0 HB3 SER A 34 -10.706 4.425 -5.157 1.00 0.00 H new ATOM 0 HG SER A 34 -7.933 3.655 -5.239 1.00 0.00 H new ATOM 554 N GLY A 35 -8.634 1.667 -2.214 1.00 0.00 N ATOM 555 CA GLY A 35 -7.401 0.919 -1.835 1.00 0.00 C ATOM 556 C GLY A 35 -7.584 -0.571 -2.134 1.00 0.00 C ATOM 557 O GLY A 35 -7.940 -1.349 -1.271 1.00 0.00 O ATOM 0 H GLY A 35 -9.473 1.415 -1.691 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -6.545 1.307 -2.387 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -7.189 1.063 -0.776 1.00 0.00 H new ATOM 561 N TYR A 36 -7.335 -0.977 -3.350 1.00 0.00 N ATOM 562 CA TYR A 36 -7.487 -2.420 -3.703 1.00 0.00 C ATOM 563 C TYR A 36 -6.123 -3.012 -4.069 1.00 0.00 C ATOM 564 O TYR A 36 -5.243 -2.319 -4.537 1.00 0.00 O ATOM 565 CB TYR A 36 -8.421 -2.436 -4.914 1.00 0.00 C ATOM 566 CG TYR A 36 -7.693 -1.885 -6.115 1.00 0.00 C ATOM 567 CD1 TYR A 36 -6.869 -2.720 -6.877 1.00 0.00 C ATOM 568 CD2 TYR A 36 -7.840 -0.537 -6.464 1.00 0.00 C ATOM 569 CE1 TYR A 36 -6.191 -2.208 -7.991 1.00 0.00 C ATOM 570 CE2 TYR A 36 -7.163 -0.025 -7.578 1.00 0.00 C ATOM 571 CZ TYR A 36 -6.339 -0.860 -8.340 1.00 0.00 C ATOM 572 OH TYR A 36 -5.671 -0.355 -9.438 1.00 0.00 O ATOM 0 H TYR A 36 -7.033 -0.373 -4.114 1.00 0.00 H new ATOM 0 HA TYR A 36 -7.884 -3.011 -2.878 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -8.758 -3.453 -5.114 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -9.310 -1.840 -4.709 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -6.755 -3.759 -6.607 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -8.475 0.108 -5.874 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -5.555 -2.852 -8.580 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -7.277 1.014 -7.849 1.00 0.00 H new ATOM 0 HH TYR A 36 -4.764 -0.091 -9.176 1.00 0.00 H new ATOM 582 N CYS A 37 -5.936 -4.287 -3.854 1.00 0.00 N ATOM 583 CA CYS A 37 -4.621 -4.912 -4.186 1.00 0.00 C ATOM 584 C CYS A 37 -4.667 -5.552 -5.577 1.00 0.00 C ATOM 585 O CYS A 37 -5.717 -5.922 -6.064 1.00 0.00 O ATOM 586 CB CYS A 37 -4.412 -5.982 -3.112 1.00 0.00 C ATOM 587 SG CYS A 37 -2.778 -5.777 -2.357 1.00 0.00 S ATOM 0 H CYS A 37 -6.633 -4.921 -3.464 1.00 0.00 H new ATOM 0 HA CYS A 37 -3.812 -4.182 -4.203 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -5.188 -5.903 -2.350 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -4.498 -6.975 -3.553 1.00 0.00 H new ATOM 592 N TRP A 38 -3.535 -5.695 -6.218 1.00 0.00 N ATOM 593 CA TRP A 38 -3.527 -6.323 -7.572 1.00 0.00 C ATOM 594 C TRP A 38 -3.610 -7.844 -7.433 1.00 0.00 C ATOM 595 O TRP A 38 -3.463 -8.385 -6.356 1.00 0.00 O ATOM 596 CB TRP A 38 -2.192 -5.913 -8.202 1.00 0.00 C ATOM 597 CG TRP A 38 -2.278 -6.047 -9.689 1.00 0.00 C ATOM 598 CD1 TRP A 38 -1.529 -6.891 -10.434 1.00 0.00 C ATOM 599 CD2 TRP A 38 -3.142 -5.335 -10.621 1.00 0.00 C ATOM 600 NE1 TRP A 38 -1.876 -6.740 -11.764 1.00 0.00 N ATOM 601 CE2 TRP A 38 -2.866 -5.794 -11.930 1.00 0.00 C ATOM 602 CE3 TRP A 38 -4.128 -4.345 -10.460 1.00 0.00 C ATOM 603 CZ2 TRP A 38 -3.544 -5.290 -13.041 1.00 0.00 C ATOM 604 CZ3 TRP A 38 -4.813 -3.835 -11.575 1.00 0.00 C ATOM 605 CH2 TRP A 38 -4.521 -4.307 -12.863 1.00 0.00 C ATOM 0 H TRP A 38 -2.623 -5.406 -5.865 1.00 0.00 H new ATOM 0 HA TRP A 38 -4.372 -6.005 -8.183 1.00 0.00 H new ATOM 0 HB2 TRP A 38 -1.952 -4.885 -7.933 1.00 0.00 H new ATOM 0 HB3 TRP A 38 -1.388 -6.540 -7.816 1.00 0.00 H new ATOM 0 HD1 TRP A 38 -0.782 -7.572 -10.053 1.00 0.00 H new ATOM 0 HE1 TRP A 38 -1.452 -7.264 -12.529 1.00 0.00 H new ATOM 0 HE3 TRP A 38 -4.360 -3.975 -9.472 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 -3.315 -5.657 -14.031 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 -5.569 -3.075 -11.440 1.00 0.00 H new ATOM 0 HH2 TRP A 38 -5.051 -3.911 -13.717 1.00 0.00 H new ATOM 616 N GLY A 39 -3.851 -8.539 -8.508 1.00 0.00 N ATOM 617 CA GLY A 39 -3.948 -10.022 -8.418 1.00 0.00 C ATOM 618 C GLY A 39 -2.703 -10.661 -9.028 1.00 0.00 C ATOM 619 O GLY A 39 -2.318 -11.757 -8.671 1.00 0.00 O ATOM 0 H GLY A 39 -3.984 -8.148 -9.440 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -4.050 -10.326 -7.376 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -4.839 -10.369 -8.941 1.00 0.00 H new ATOM 623 N TRP A 40 -2.068 -9.987 -9.942 1.00 0.00 N ATOM 624 CA TRP A 40 -0.846 -10.560 -10.569 1.00 0.00 C ATOM 625 C TRP A 40 0.353 -10.365 -9.637 1.00 0.00 C ATOM 626 O TRP A 40 0.616 -11.180 -8.775 1.00 0.00 O ATOM 627 CB TRP A 40 -0.660 -9.769 -11.864 1.00 0.00 C ATOM 628 CG TRP A 40 0.670 -10.082 -12.451 1.00 0.00 C ATOM 629 CD1 TRP A 40 1.672 -9.193 -12.600 1.00 0.00 C ATOM 630 CD2 TRP A 40 1.157 -11.349 -12.973 1.00 0.00 C ATOM 631 NE1 TRP A 40 2.748 -9.833 -13.182 1.00 0.00 N ATOM 632 CE2 TRP A 40 2.481 -11.165 -13.431 1.00 0.00 C ATOM 633 CE3 TRP A 40 0.586 -12.629 -13.091 1.00 0.00 C ATOM 634 CZ2 TRP A 40 3.215 -12.213 -13.989 1.00 0.00 C ATOM 635 CZ3 TRP A 40 1.320 -13.687 -13.651 1.00 0.00 C ATOM 636 CH2 TRP A 40 2.632 -13.479 -14.099 1.00 0.00 C ATOM 0 H TRP A 40 -2.341 -9.065 -10.282 1.00 0.00 H new ATOM 0 HA TRP A 40 -0.933 -11.630 -10.759 1.00 0.00 H new ATOM 0 HB2 TRP A 40 -1.450 -10.020 -12.572 1.00 0.00 H new ATOM 0 HB3 TRP A 40 -0.739 -8.700 -11.664 1.00 0.00 H new ATOM 0 HD1 TRP A 40 1.639 -8.153 -12.312 1.00 0.00 H new ATOM 0 HE1 TRP A 40 3.634 -9.377 -13.402 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.424 -12.799 -12.749 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 4.225 -12.047 -14.333 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 0.872 -14.666 -13.737 1.00 0.00 H new ATOM 0 HH2 TRP A 40 3.192 -14.296 -14.529 1.00 0.00 H new ATOM 647 N THR A 41 1.072 -9.288 -9.795 1.00 0.00 N ATOM 648 CA THR A 41 2.248 -9.037 -8.915 1.00 0.00 C ATOM 649 C THR A 41 2.581 -7.544 -8.906 1.00 0.00 C ATOM 650 O THR A 41 3.724 -7.155 -9.048 1.00 0.00 O ATOM 651 CB THR A 41 3.395 -9.834 -9.540 1.00 0.00 C ATOM 652 OG1 THR A 41 3.590 -9.409 -10.881 1.00 0.00 O ATOM 653 CG2 THR A 41 3.059 -11.325 -9.519 1.00 0.00 C ATOM 0 H THR A 41 0.895 -8.569 -10.497 1.00 0.00 H new ATOM 0 HA THR A 41 2.063 -9.335 -7.883 1.00 0.00 H new ATOM 0 HB THR A 41 4.307 -9.664 -8.968 1.00 0.00 H new ATOM 0 HG1 THR A 41 2.928 -9.840 -11.460 1.00 0.00 H new ATOM 0 HG21 THR A 41 3.878 -11.889 -9.965 1.00 0.00 H new ATOM 0 HG22 THR A 41 2.913 -11.651 -8.489 1.00 0.00 H new ATOM 0 HG23 THR A 41 2.146 -11.500 -10.088 1.00 0.00 H new ATOM 661 N LEU A 42 1.596 -6.702 -8.749 1.00 0.00 N ATOM 662 CA LEU A 42 1.879 -5.236 -8.744 1.00 0.00 C ATOM 663 C LEU A 42 1.662 -4.648 -7.347 1.00 0.00 C ATOM 664 O LEU A 42 1.298 -3.499 -7.199 1.00 0.00 O ATOM 665 CB LEU A 42 0.892 -4.632 -9.743 1.00 0.00 C ATOM 666 CG LEU A 42 1.667 -3.978 -10.888 1.00 0.00 C ATOM 667 CD1 LEU A 42 0.685 -3.426 -11.923 1.00 0.00 C ATOM 668 CD2 LEU A 42 2.518 -2.833 -10.334 1.00 0.00 C ATOM 0 H LEU A 42 0.617 -6.961 -8.625 1.00 0.00 H new ATOM 0 HA LEU A 42 2.913 -5.021 -9.014 1.00 0.00 H new ATOM 0 HB2 LEU A 42 0.231 -5.407 -10.132 1.00 0.00 H new ATOM 0 HB3 LEU A 42 0.261 -3.894 -9.247 1.00 0.00 H new ATOM 0 HG LEU A 42 2.312 -4.719 -11.360 1.00 0.00 H new ATOM 0 HD11 LEU A 42 1.239 -2.960 -12.738 1.00 0.00 H new ATOM 0 HD12 LEU A 42 0.076 -4.240 -12.317 1.00 0.00 H new ATOM 0 HD13 LEU A 42 0.040 -2.684 -11.453 1.00 0.00 H new ATOM 0 HD21 LEU A 42 3.072 -2.365 -11.148 1.00 0.00 H new ATOM 0 HD22 LEU A 42 1.871 -2.093 -9.863 1.00 0.00 H new ATOM 0 HD23 LEU A 42 3.219 -3.224 -9.596 1.00 0.00 H new ATOM 680 N SER A 43 1.890 -5.422 -6.322 1.00 0.00 N ATOM 681 CA SER A 43 1.702 -4.897 -4.939 1.00 0.00 C ATOM 682 C SER A 43 0.289 -4.330 -4.771 1.00 0.00 C ATOM 683 O SER A 43 -0.553 -4.464 -5.639 1.00 0.00 O ATOM 684 CB SER A 43 2.744 -3.788 -4.796 1.00 0.00 C ATOM 685 OG SER A 43 3.028 -3.585 -3.418 1.00 0.00 O ATOM 0 H SER A 43 2.198 -6.393 -6.381 1.00 0.00 H new ATOM 0 HA SER A 43 1.822 -5.673 -4.183 1.00 0.00 H new ATOM 0 HB2 SER A 43 3.655 -4.058 -5.331 1.00 0.00 H new ATOM 0 HB3 SER A 43 2.373 -2.865 -5.243 1.00 0.00 H new ATOM 0 HG SER A 43 3.571 -2.776 -3.312 1.00 0.00 H new ATOM 691 N CYS A 44 0.023 -3.702 -3.659 1.00 0.00 N ATOM 692 CA CYS A 44 -1.335 -3.130 -3.436 1.00 0.00 C ATOM 693 C CYS A 44 -1.473 -1.809 -4.197 1.00 0.00 C ATOM 694 O CYS A 44 -0.503 -1.253 -4.665 1.00 0.00 O ATOM 695 CB CYS A 44 -1.434 -2.904 -1.926 1.00 0.00 C ATOM 696 SG CYS A 44 -3.153 -2.556 -1.477 1.00 0.00 S ATOM 0 H CYS A 44 0.686 -3.560 -2.897 1.00 0.00 H new ATOM 0 HA CYS A 44 -2.128 -3.787 -3.793 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -1.079 -3.785 -1.392 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -0.794 -2.073 -1.630 1.00 0.00 H new ATOM 701 N TYR A 45 -2.670 -1.309 -4.332 1.00 0.00 N ATOM 702 CA TYR A 45 -2.862 -0.027 -5.073 1.00 0.00 C ATOM 703 C TYR A 45 -3.901 0.848 -4.369 1.00 0.00 C ATOM 704 O TYR A 45 -5.046 0.470 -4.214 1.00 0.00 O ATOM 705 CB TYR A 45 -3.370 -0.442 -6.456 1.00 0.00 C ATOM 706 CG TYR A 45 -3.101 0.663 -7.452 1.00 0.00 C ATOM 707 CD1 TYR A 45 -3.518 1.974 -7.182 1.00 0.00 C ATOM 708 CD2 TYR A 45 -2.432 0.376 -8.648 1.00 0.00 C ATOM 709 CE1 TYR A 45 -3.266 2.994 -8.107 1.00 0.00 C ATOM 710 CE2 TYR A 45 -2.180 1.396 -9.573 1.00 0.00 C ATOM 711 CZ TYR A 45 -2.597 2.705 -9.302 1.00 0.00 C ATOM 712 OH TYR A 45 -2.347 3.710 -10.213 1.00 0.00 O ATOM 0 H TYR A 45 -3.523 -1.730 -3.963 1.00 0.00 H new ATOM 0 HA TYR A 45 -1.942 0.555 -5.128 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -2.876 -1.360 -6.775 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -4.438 -0.653 -6.413 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -4.034 2.197 -6.260 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -2.110 -0.633 -8.857 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -3.588 4.004 -7.899 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -1.664 1.173 -10.495 1.00 0.00 H new ATOM 0 HH TYR A 45 -1.873 3.340 -10.987 1.00 0.00 H new ATOM 722 N CYS A 46 -3.517 2.024 -3.954 1.00 0.00 N ATOM 723 CA CYS A 46 -4.489 2.929 -3.277 1.00 0.00 C ATOM 724 C CYS A 46 -4.332 4.352 -3.818 1.00 0.00 C ATOM 725 O CYS A 46 -3.233 4.849 -3.980 1.00 0.00 O ATOM 726 CB CYS A 46 -4.142 2.866 -1.788 1.00 0.00 C ATOM 727 SG CYS A 46 -4.320 1.163 -1.202 1.00 0.00 S ATOM 0 H CYS A 46 -2.573 2.397 -4.054 1.00 0.00 H new ATOM 0 HA CYS A 46 -5.523 2.632 -3.451 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -3.122 3.213 -1.626 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -4.798 3.528 -1.222 1.00 0.00 H new ATOM 732 N GLN A 47 -5.422 5.006 -4.109 1.00 0.00 N ATOM 733 CA GLN A 47 -5.341 6.393 -4.650 1.00 0.00 C ATOM 734 C GLN A 47 -5.969 7.383 -3.664 1.00 0.00 C ATOM 735 O GLN A 47 -6.961 7.092 -3.025 1.00 0.00 O ATOM 736 CB GLN A 47 -6.146 6.365 -5.953 1.00 0.00 C ATOM 737 CG GLN A 47 -5.805 5.106 -6.756 1.00 0.00 C ATOM 738 CD GLN A 47 -6.848 4.914 -7.860 1.00 0.00 C ATOM 739 OE1 GLN A 47 -7.506 3.895 -7.919 1.00 0.00 O ATOM 740 NE2 GLN A 47 -7.028 5.858 -8.743 1.00 0.00 N ATOM 0 H GLN A 47 -6.367 4.640 -3.996 1.00 0.00 H new ATOM 0 HA GLN A 47 -4.310 6.708 -4.812 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -7.213 6.386 -5.731 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -5.926 7.254 -6.545 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -4.810 5.197 -7.191 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -5.788 4.236 -6.100 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -6.476 6.714 -8.694 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -7.721 5.740 -9.482 1.00 0.00 H new ATOM 749 N GLY A 48 -5.405 8.554 -3.541 1.00 0.00 N ATOM 750 CA GLY A 48 -5.976 9.562 -2.604 1.00 0.00 C ATOM 751 C GLY A 48 -5.177 9.569 -1.298 1.00 0.00 C ATOM 752 O GLY A 48 -5.707 9.836 -0.240 1.00 0.00 O ATOM 0 H GLY A 48 -4.574 8.856 -4.049 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -5.952 10.551 -3.061 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -7.021 9.331 -2.400 1.00 0.00 H new ATOM 756 N LEU A 49 -3.905 9.294 -1.362 1.00 0.00 N ATOM 757 CA LEU A 49 -3.082 9.303 -0.112 1.00 0.00 C ATOM 758 C LEU A 49 -2.245 10.586 -0.065 1.00 0.00 C ATOM 759 O LEU A 49 -2.273 11.373 -0.990 1.00 0.00 O ATOM 760 CB LEU A 49 -2.163 8.059 -0.142 1.00 0.00 C ATOM 761 CG LEU A 49 -2.185 7.354 -1.508 1.00 0.00 C ATOM 762 CD1 LEU A 49 -1.094 6.282 -1.543 1.00 0.00 C ATOM 763 CD2 LEU A 49 -3.547 6.689 -1.725 1.00 0.00 C ATOM 0 H LEU A 49 -3.399 9.064 -2.217 1.00 0.00 H new ATOM 0 HA LEU A 49 -3.717 9.274 0.774 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -1.142 8.358 0.094 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -2.477 7.358 0.632 1.00 0.00 H new ATOM 0 HG LEU A 49 -2.009 8.088 -2.294 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -1.108 5.781 -2.511 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -0.121 6.748 -1.389 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -1.275 5.552 -0.754 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -3.558 6.191 -2.694 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -3.723 5.956 -0.938 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -4.330 7.447 -1.697 1.00 0.00 H new ATOM 775 N PRO A 50 -1.530 10.762 1.016 1.00 0.00 N ATOM 776 CA PRO A 50 -0.684 11.971 1.175 1.00 0.00 C ATOM 777 C PRO A 50 0.511 11.909 0.224 1.00 0.00 C ATOM 778 O PRO A 50 0.930 10.848 -0.189 1.00 0.00 O ATOM 779 CB PRO A 50 -0.222 11.894 2.628 1.00 0.00 C ATOM 780 CG PRO A 50 -0.295 10.443 2.973 1.00 0.00 C ATOM 781 CD PRO A 50 -1.437 9.870 2.177 1.00 0.00 C ATOM 0 HA PRO A 50 -1.210 12.898 0.947 1.00 0.00 H new ATOM 0 HB2 PRO A 50 0.792 12.278 2.742 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -0.863 12.489 3.279 1.00 0.00 H new ATOM 0 HG2 PRO A 50 0.640 9.939 2.728 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -0.460 10.306 4.042 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -1.240 8.841 1.877 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -2.363 9.863 2.752 1.00 0.00 H new ATOM 789 N ASP A 51 1.070 13.033 -0.123 1.00 0.00 N ATOM 790 CA ASP A 51 2.241 13.017 -1.042 1.00 0.00 C ATOM 791 C ASP A 51 3.374 12.208 -0.414 1.00 0.00 C ATOM 792 O ASP A 51 4.278 11.755 -1.088 1.00 0.00 O ATOM 793 CB ASP A 51 2.642 14.482 -1.211 1.00 0.00 C ATOM 794 CG ASP A 51 3.600 14.618 -2.395 1.00 0.00 C ATOM 795 OD1 ASP A 51 3.242 14.178 -3.475 1.00 0.00 O ATOM 796 OD2 ASP A 51 4.675 15.159 -2.201 1.00 0.00 O ATOM 0 H ASP A 51 0.769 13.957 0.187 1.00 0.00 H new ATOM 0 HA ASP A 51 2.013 12.557 -2.003 1.00 0.00 H new ATOM 0 HB2 ASP A 51 1.756 15.096 -1.375 1.00 0.00 H new ATOM 0 HB3 ASP A 51 3.118 14.846 -0.301 1.00 0.00 H new ATOM 801 N ASN A 52 3.323 12.012 0.873 1.00 0.00 N ATOM 802 CA ASN A 52 4.387 11.219 1.549 1.00 0.00 C ATOM 803 C ASN A 52 3.865 9.810 1.842 1.00 0.00 C ATOM 804 O ASN A 52 4.329 9.139 2.743 1.00 0.00 O ATOM 805 CB ASN A 52 4.680 11.970 2.849 1.00 0.00 C ATOM 806 CG ASN A 52 6.092 11.631 3.326 1.00 0.00 C ATOM 807 OD1 ASN A 52 6.647 10.514 2.943 1.00 0.00 O flip ATOM 808 ND2 ASN A 52 6.698 12.392 4.055 1.00 0.00 N flip ATOM 0 H ASN A 52 2.590 12.367 1.487 1.00 0.00 H new ATOM 0 HA ASN A 52 5.284 11.112 0.939 1.00 0.00 H new ATOM 0 HB2 ASN A 52 4.586 13.044 2.690 1.00 0.00 H new ATOM 0 HB3 ASN A 52 3.951 11.696 3.612 1.00 0.00 H new ATOM 0 HD21 ASN A 52 6.264 13.265 4.354 1.00 0.00 H new ATOM 0 HD22 ASN A 52 7.640 12.157 4.367 1.00 0.00 H new ATOM 815 N ALA A 53 2.896 9.360 1.088 1.00 0.00 N ATOM 816 CA ALA A 53 2.336 7.996 1.326 1.00 0.00 C ATOM 817 C ALA A 53 3.402 6.925 1.067 1.00 0.00 C ATOM 818 O ALA A 53 3.968 6.842 -0.005 1.00 0.00 O ATOM 819 CB ALA A 53 1.180 7.857 0.332 1.00 0.00 C ATOM 0 H ALA A 53 2.469 9.877 0.319 1.00 0.00 H new ATOM 0 HA ALA A 53 2.004 7.865 2.356 1.00 0.00 H new ATOM 0 HB1 ALA A 53 0.717 6.877 0.447 1.00 0.00 H new ATOM 0 HB2 ALA A 53 0.439 8.633 0.525 1.00 0.00 H new ATOM 0 HB3 ALA A 53 1.559 7.962 -0.684 1.00 0.00 H new ATOM 825 N ARG A 54 3.677 6.101 2.044 1.00 0.00 N ATOM 826 CA ARG A 54 4.703 5.031 1.858 1.00 0.00 C ATOM 827 C ARG A 54 4.201 3.983 0.868 1.00 0.00 C ATOM 828 O ARG A 54 3.266 3.254 1.139 1.00 0.00 O ATOM 829 CB ARG A 54 4.887 4.413 3.244 1.00 0.00 C ATOM 830 CG ARG A 54 5.794 3.185 3.143 1.00 0.00 C ATOM 831 CD ARG A 54 5.102 1.982 3.788 1.00 0.00 C ATOM 832 NE ARG A 54 5.584 1.967 5.199 1.00 0.00 N ATOM 833 CZ ARG A 54 6.861 1.884 5.455 1.00 0.00 C ATOM 834 NH1 ARG A 54 7.705 1.608 4.498 1.00 0.00 N ATOM 835 NH2 ARG A 54 7.295 2.072 6.672 1.00 0.00 N ATOM 0 H ARG A 54 3.236 6.122 2.963 1.00 0.00 H new ATOM 0 HA ARG A 54 5.638 5.422 1.458 1.00 0.00 H new ATOM 0 HB2 ARG A 54 5.323 5.145 3.924 1.00 0.00 H new ATOM 0 HB3 ARG A 54 3.919 4.130 3.658 1.00 0.00 H new ATOM 0 HG2 ARG A 54 6.019 2.971 2.098 1.00 0.00 H new ATOM 0 HG3 ARG A 54 6.744 3.380 3.640 1.00 0.00 H new ATOM 0 HD2 ARG A 54 4.017 2.080 3.743 1.00 0.00 H new ATOM 0 HD3 ARG A 54 5.360 1.056 3.273 1.00 0.00 H new ATOM 0 HE ARG A 54 4.914 2.022 5.966 1.00 0.00 H new ATOM 0 HH11 ARG A 54 7.367 1.457 3.548 1.00 0.00 H new ATOM 0 HH12 ARG A 54 8.703 1.544 4.701 1.00 0.00 H new ATOM 0 HH21 ARG A 54 6.636 2.283 7.421 1.00 0.00 H new ATOM 0 HH22 ARG A 54 8.293 2.007 6.873 1.00 0.00 H new ATOM 849 N ILE A 55 4.813 3.905 -0.279 1.00 0.00 N ATOM 850 CA ILE A 55 4.369 2.913 -1.292 1.00 0.00 C ATOM 851 C ILE A 55 5.574 2.345 -2.056 1.00 0.00 C ATOM 852 O ILE A 55 6.392 3.076 -2.573 1.00 0.00 O ATOM 853 CB ILE A 55 3.431 3.692 -2.224 1.00 0.00 C ATOM 854 CG1 ILE A 55 4.049 5.046 -2.592 1.00 0.00 C ATOM 855 CG2 ILE A 55 2.097 3.937 -1.518 1.00 0.00 C ATOM 856 CD1 ILE A 55 5.045 4.859 -3.729 1.00 0.00 C ATOM 0 H ILE A 55 5.603 4.487 -0.558 1.00 0.00 H new ATOM 0 HA ILE A 55 3.867 2.057 -0.842 1.00 0.00 H new ATOM 0 HB ILE A 55 3.276 3.106 -3.130 1.00 0.00 H new ATOM 0 HG12 ILE A 55 3.268 5.745 -2.890 1.00 0.00 H new ATOM 0 HG13 ILE A 55 4.548 5.477 -1.724 1.00 0.00 H new ATOM 0 HG21 ILE A 55 1.431 4.490 -2.180 1.00 0.00 H new ATOM 0 HG22 ILE A 55 1.641 2.981 -1.260 1.00 0.00 H new ATOM 0 HG23 ILE A 55 2.267 4.514 -0.609 1.00 0.00 H new ATOM 0 HD11 ILE A 55 5.484 5.822 -3.990 1.00 0.00 H new ATOM 0 HD12 ILE A 55 5.833 4.175 -3.414 1.00 0.00 H new ATOM 0 HD13 ILE A 55 4.532 4.446 -4.598 1.00 0.00 H new ATOM 868 N LYS A 56 5.676 1.039 -2.118 1.00 0.00 N ATOM 869 CA LYS A 56 6.811 0.378 -2.841 1.00 0.00 C ATOM 870 C LYS A 56 8.073 1.245 -2.826 1.00 0.00 C ATOM 871 O LYS A 56 8.665 1.514 -3.853 1.00 0.00 O ATOM 872 CB LYS A 56 6.310 0.189 -4.273 1.00 0.00 C ATOM 873 CG LYS A 56 6.071 -1.300 -4.535 1.00 0.00 C ATOM 874 CD LYS A 56 7.416 -2.017 -4.667 1.00 0.00 C ATOM 875 CE LYS A 56 7.678 -2.846 -3.406 1.00 0.00 C ATOM 876 NZ LYS A 56 7.855 -4.243 -3.892 1.00 0.00 N ATOM 0 H LYS A 56 5.011 0.393 -1.692 1.00 0.00 H new ATOM 0 HA LYS A 56 7.089 -0.564 -2.367 1.00 0.00 H new ATOM 0 HB2 LYS A 56 5.387 0.749 -4.424 1.00 0.00 H new ATOM 0 HB3 LYS A 56 7.040 0.581 -4.980 1.00 0.00 H new ATOM 0 HG2 LYS A 56 5.493 -1.735 -3.720 1.00 0.00 H new ATOM 0 HG3 LYS A 56 5.486 -1.431 -5.446 1.00 0.00 H new ATOM 0 HD2 LYS A 56 7.412 -2.663 -5.545 1.00 0.00 H new ATOM 0 HD3 LYS A 56 8.215 -1.290 -4.810 1.00 0.00 H new ATOM 0 HE2 LYS A 56 8.567 -2.495 -2.881 1.00 0.00 H new ATOM 0 HE3 LYS A 56 6.845 -2.774 -2.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 8.122 -4.856 -3.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 6.963 -4.582 -4.306 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 8.603 -4.267 -4.614 1.00 0.00 H new ATOM 890 N ARG A 57 8.494 1.676 -1.671 1.00 0.00 N ATOM 891 CA ARG A 57 9.724 2.514 -1.597 1.00 0.00 C ATOM 892 C ARG A 57 10.695 1.938 -0.561 1.00 0.00 C ATOM 893 O ARG A 57 11.700 2.537 -0.233 1.00 0.00 O ATOM 894 CB ARG A 57 9.238 3.908 -1.207 1.00 0.00 C ATOM 895 CG ARG A 57 9.110 4.001 0.303 1.00 0.00 C ATOM 896 CD ARG A 57 7.853 4.788 0.642 1.00 0.00 C ATOM 897 NE ARG A 57 8.281 5.778 1.669 1.00 0.00 N ATOM 898 CZ ARG A 57 8.785 6.925 1.300 1.00 0.00 C ATOM 899 NH1 ARG A 57 8.110 7.711 0.507 1.00 0.00 N ATOM 900 NH2 ARG A 57 9.967 7.283 1.724 1.00 0.00 N ATOM 0 H ARG A 57 8.042 1.486 -0.777 1.00 0.00 H new ATOM 0 HA ARG A 57 10.270 2.541 -2.540 1.00 0.00 H new ATOM 0 HB2 ARG A 57 9.937 4.662 -1.570 1.00 0.00 H new ATOM 0 HB3 ARG A 57 8.276 4.113 -1.677 1.00 0.00 H new ATOM 0 HG2 ARG A 57 9.060 3.003 0.739 1.00 0.00 H new ATOM 0 HG3 ARG A 57 9.987 4.490 0.727 1.00 0.00 H new ATOM 0 HD2 ARG A 57 7.449 5.285 -0.240 1.00 0.00 H new ATOM 0 HD3 ARG A 57 7.070 4.134 1.027 1.00 0.00 H new ATOM 0 HE ARG A 57 8.181 5.560 2.660 1.00 0.00 H new ATOM 0 HH11 ARG A 57 7.188 7.430 0.175 1.00 0.00 H new ATOM 0 HH12 ARG A 57 8.505 8.607 0.220 1.00 0.00 H new ATOM 0 HH21 ARG A 57 10.495 6.667 2.342 1.00 0.00 H new ATOM 0 HH22 ARG A 57 10.362 8.178 1.437 1.00 0.00 H new ATOM 914 N SER A 58 10.400 0.777 -0.047 1.00 0.00 N ATOM 915 CA SER A 58 11.301 0.156 0.964 1.00 0.00 C ATOM 916 C SER A 58 12.314 -0.760 0.274 1.00 0.00 C ATOM 917 O SER A 58 12.056 -1.305 -0.780 1.00 0.00 O ATOM 918 CB SER A 58 10.375 -0.651 1.871 1.00 0.00 C ATOM 919 OG SER A 58 10.133 0.082 3.065 1.00 0.00 O ATOM 0 H SER A 58 9.572 0.230 -0.284 1.00 0.00 H new ATOM 0 HA SER A 58 11.874 0.897 1.522 1.00 0.00 H new ATOM 0 HB2 SER A 58 9.435 -0.857 1.360 1.00 0.00 H new ATOM 0 HB3 SER A 58 10.827 -1.614 2.107 1.00 0.00 H new ATOM 0 HG SER A 58 9.319 -0.254 3.496 1.00 0.00 H new ATOM 925 N GLY A 59 13.467 -0.931 0.859 1.00 0.00 N ATOM 926 CA GLY A 59 14.495 -1.810 0.233 1.00 0.00 C ATOM 927 C GLY A 59 14.160 -3.275 0.514 1.00 0.00 C ATOM 928 O GLY A 59 13.023 -3.694 0.416 1.00 0.00 O ATOM 0 H GLY A 59 13.742 -0.501 1.742 1.00 0.00 H new ATOM 0 HA2 GLY A 59 14.531 -1.635 -0.842 1.00 0.00 H new ATOM 0 HA3 GLY A 59 15.482 -1.570 0.628 1.00 0.00 H new ATOM 932 N ARG A 60 15.142 -4.061 0.863 1.00 0.00 N ATOM 933 CA ARG A 60 14.882 -5.500 1.150 1.00 0.00 C ATOM 934 C ARG A 60 14.509 -5.688 2.622 1.00 0.00 C ATOM 935 O ARG A 60 15.361 -5.857 3.471 1.00 0.00 O ATOM 936 CB ARG A 60 16.199 -6.213 0.842 1.00 0.00 C ATOM 937 CG ARG A 60 16.634 -5.885 -0.587 1.00 0.00 C ATOM 938 CD ARG A 60 15.645 -6.503 -1.577 1.00 0.00 C ATOM 939 NE ARG A 60 15.927 -5.827 -2.873 1.00 0.00 N ATOM 940 CZ ARG A 60 16.872 -6.279 -3.653 1.00 0.00 C ATOM 941 NH1 ARG A 60 18.119 -5.986 -3.406 1.00 0.00 N ATOM 942 NH2 ARG A 60 16.569 -7.027 -4.680 1.00 0.00 N ATOM 0 H ARG A 60 16.114 -3.768 0.962 1.00 0.00 H new ATOM 0 HA ARG A 60 14.056 -5.893 0.557 1.00 0.00 H new ATOM 0 HB2 ARG A 60 16.968 -5.900 1.548 1.00 0.00 H new ATOM 0 HB3 ARG A 60 16.078 -7.290 0.959 1.00 0.00 H new ATOM 0 HG2 ARG A 60 16.677 -4.805 -0.726 1.00 0.00 H new ATOM 0 HG3 ARG A 60 17.637 -6.270 -0.770 1.00 0.00 H new ATOM 0 HD2 ARG A 60 15.786 -7.581 -1.655 1.00 0.00 H new ATOM 0 HD3 ARG A 60 14.615 -6.338 -1.261 1.00 0.00 H new ATOM 0 HE ARG A 60 15.382 -5.011 -3.152 1.00 0.00 H new ATOM 0 HH11 ARG A 60 18.357 -5.403 -2.603 1.00 0.00 H new ATOM 0 HH12 ARG A 60 18.856 -6.339 -4.016 1.00 0.00 H new ATOM 0 HH21 ARG A 60 15.594 -7.258 -4.873 1.00 0.00 H new ATOM 0 HH22 ARG A 60 17.307 -7.380 -5.289 1.00 0.00 H new ATOM 956 N CYS A 61 13.242 -5.661 2.931 1.00 0.00 N ATOM 957 CA CYS A 61 12.821 -5.840 4.348 1.00 0.00 C ATOM 958 C CYS A 61 13.570 -4.852 5.250 1.00 0.00 C ATOM 959 O CYS A 61 14.721 -5.052 5.583 1.00 0.00 O ATOM 960 CB CYS A 61 13.211 -7.279 4.691 1.00 0.00 C ATOM 961 SG CYS A 61 11.739 -8.204 5.194 1.00 0.00 S ATOM 0 H CYS A 61 12.482 -5.523 2.265 1.00 0.00 H new ATOM 0 HA CYS A 61 11.756 -5.657 4.492 1.00 0.00 H new ATOM 0 HB2 CYS A 61 13.675 -7.756 3.828 1.00 0.00 H new ATOM 0 HB3 CYS A 61 13.948 -7.285 5.494 1.00 0.00 H new ATOM 966 N ARG A 62 12.926 -3.787 5.645 1.00 0.00 N ATOM 967 CA ARG A 62 13.604 -2.788 6.522 1.00 0.00 C ATOM 968 C ARG A 62 13.550 -3.241 7.983 1.00 0.00 C ATOM 969 O ARG A 62 13.225 -2.474 8.868 1.00 0.00 O ATOM 970 CB ARG A 62 12.811 -1.495 6.332 1.00 0.00 C ATOM 971 CG ARG A 62 13.744 -0.396 5.817 1.00 0.00 C ATOM 972 CD ARG A 62 12.954 0.581 4.944 1.00 0.00 C ATOM 973 NE ARG A 62 12.358 1.553 5.902 1.00 0.00 N ATOM 974 CZ ARG A 62 11.352 1.196 6.651 1.00 0.00 C ATOM 975 NH1 ARG A 62 10.362 0.520 6.136 1.00 0.00 N ATOM 976 NH2 ARG A 62 11.336 1.516 7.917 1.00 0.00 N ATOM 0 H ARG A 62 11.961 -3.565 5.399 1.00 0.00 H new ATOM 0 HA ARG A 62 14.657 -2.663 6.269 1.00 0.00 H new ATOM 0 HB2 ARG A 62 11.996 -1.656 5.626 1.00 0.00 H new ATOM 0 HB3 ARG A 62 12.359 -1.191 7.276 1.00 0.00 H new ATOM 0 HG2 ARG A 62 14.196 0.134 6.656 1.00 0.00 H new ATOM 0 HG3 ARG A 62 14.558 -0.836 5.242 1.00 0.00 H new ATOM 0 HD2 ARG A 62 13.602 1.082 4.225 1.00 0.00 H new ATOM 0 HD3 ARG A 62 12.182 0.065 4.372 1.00 0.00 H new ATOM 0 HE ARG A 62 12.737 2.498 5.972 1.00 0.00 H new ATOM 0 HH11 ARG A 62 10.375 0.270 5.147 1.00 0.00 H new ATOM 0 HH12 ARG A 62 9.575 0.241 6.722 1.00 0.00 H new ATOM 0 HH21 ARG A 62 12.110 2.045 8.319 1.00 0.00 H new ATOM 0 HH22 ARG A 62 10.550 1.237 8.504 1.00 0.00 H new ATOM 990 N ALA A 63 13.865 -4.480 8.243 1.00 0.00 N ATOM 991 CA ALA A 63 13.831 -4.977 9.649 1.00 0.00 C ATOM 992 C ALA A 63 14.426 -6.386 9.728 1.00 0.00 C ATOM 993 CB ALA A 63 12.349 -4.999 10.023 1.00 0.00 C ATOM 0 H ALA A 63 14.144 -5.169 7.545 1.00 0.00 H new ATOM 0 HA ALA A 63 14.414 -4.350 10.324 1.00 0.00 H new ATOM 0 HB1 ALA A 63 12.237 -5.355 11.047 1.00 0.00 H new ATOM 0 HB2 ALA A 63 11.938 -3.993 9.941 1.00 0.00 H new ATOM 0 HB3 ALA A 63 11.813 -5.665 9.347 1.00 0.00 H new TER 999 ALA A 63