USER MOD reduce.3.24.130724 H: found=0, std=0, add=372, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 364 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 22 CYS SG : rot 152:sc= -0.295 USER MOD Set 1.2: A 25 CYS SG : rot 49:sc= 1.52 USER MOD Set 1.3: A 44 CYS SG : rot 180:sc= 0.0375 USER MOD Set 1.4: A 47 CYS SG : rot 77:sc= 1.05 USER MOD Set 2.1: A 5 CYS SG : rot 180:sc= -0.449 USER MOD Set 2.2: A 8 CYS SG : rot 61:sc= 0.521 USER MOD Set 2.3: A 30 CYS SG : rot -44:sc= 1.07 USER MOD Set 2.4: A 33 CYS SG : rot 81:sc= -0.177 USER MOD Set 3.1: A 16 SER OG : rot -97:sc= -0.318 USER MOD Set 3.2: A 20 ASN : amide:sc= -4.88! C(o=-5.2!,f=-12!) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= -0.0345 X(o=-0.035,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= -0.012 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -0.607 K(o=-0.61,f=-0.061) USER MOD Single : A 27 HIS : no HD1:sc= -0.0469 X(o=-0.047,f=-0.013) USER MOD Single : A 36 GLN : amide:sc= -0.204 X(o=-0.2,f=0) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 ASN : amide:sc= -1.27 K(o=-1.3,f=-0.7) USER MOD Single : A 41 THR OG1 : rot 24:sc= 0.43 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ -152:sc= -0.0585 (180deg=-0.429) USER MOD ----------------------------------------------------------------- ATOM 12 N ASP A 2 10.352 9.676 9.610 1.00 0.00 N ATOM 13 CA ASP A 2 11.635 9.241 9.068 1.00 0.00 C ATOM 14 C ASP A 2 11.442 8.479 7.761 1.00 0.00 C ATOM 15 O ASP A 2 12.410 8.146 7.077 1.00 0.00 O ATOM 16 CB ASP A 2 12.370 8.364 10.082 1.00 0.00 C ATOM 17 CG ASP A 2 13.275 9.169 10.995 1.00 0.00 C ATOM 18 OD1 ASP A 2 12.828 10.218 11.501 1.00 0.00 O ATOM 19 OD2 ASP A 2 14.433 8.748 11.202 1.00 0.00 O ATOM 0 HA ASP A 2 12.236 10.128 8.865 1.00 0.00 H new ATOM 0 HB2 ASP A 2 11.641 7.821 10.684 1.00 0.00 H new ATOM 0 HB3 ASP A 2 12.963 7.619 9.551 1.00 0.00 H new ATOM 24 N ARG A 3 10.188 8.203 7.422 1.00 0.00 N ATOM 25 CA ARG A 3 9.869 7.477 6.199 1.00 0.00 C ATOM 26 C ARG A 3 10.003 5.972 6.410 1.00 0.00 C ATOM 27 O ARG A 3 10.875 5.327 5.827 1.00 0.00 O ATOM 28 CB ARG A 3 10.785 7.926 5.060 1.00 0.00 C ATOM 29 CG ARG A 3 11.092 9.414 5.076 1.00 0.00 C ATOM 30 CD ARG A 3 10.532 10.113 3.848 1.00 0.00 C ATOM 31 NE ARG A 3 11.413 11.178 3.373 1.00 0.00 N ATOM 32 CZ ARG A 3 11.621 12.308 4.037 1.00 0.00 C ATOM 33 NH1 ARG A 3 11.017 12.522 5.198 1.00 0.00 N ATOM 34 NH2 ARG A 3 12.437 13.230 3.541 1.00 0.00 N ATOM 0 H ARG A 3 9.375 8.471 7.977 1.00 0.00 H new ATOM 0 HA ARG A 3 8.835 7.699 5.934 1.00 0.00 H new ATOM 0 HB2 ARG A 3 11.721 7.370 5.117 1.00 0.00 H new ATOM 0 HB3 ARG A 3 10.319 7.670 4.108 1.00 0.00 H new ATOM 0 HG2 ARG A 3 10.671 9.864 5.975 1.00 0.00 H new ATOM 0 HG3 ARG A 3 12.171 9.563 5.120 1.00 0.00 H new ATOM 0 HD2 ARG A 3 10.384 9.383 3.052 1.00 0.00 H new ATOM 0 HD3 ARG A 3 9.553 10.531 4.084 1.00 0.00 H new ATOM 0 HE ARG A 3 11.894 11.046 2.483 1.00 0.00 H new ATOM 0 HH11 ARG A 3 10.390 11.817 5.584 1.00 0.00 H new ATOM 0 HH12 ARG A 3 11.180 13.392 5.705 1.00 0.00 H new ATOM 0 HH21 ARG A 3 12.905 13.070 2.649 1.00 0.00 H new ATOM 0 HH22 ARG A 3 12.596 14.098 4.052 1.00 0.00 H new ATOM 48 N THR A 4 9.132 5.417 7.247 1.00 0.00 N ATOM 49 CA THR A 4 9.153 3.988 7.538 1.00 0.00 C ATOM 50 C THR A 4 7.922 3.293 6.969 1.00 0.00 C ATOM 51 O THR A 4 6.825 3.854 6.966 1.00 0.00 O ATOM 52 CB THR A 4 9.225 3.724 9.052 1.00 0.00 C ATOM 53 OG1 THR A 4 9.445 4.952 9.755 1.00 0.00 O ATOM 54 CG2 THR A 4 10.340 2.741 9.378 1.00 0.00 C ATOM 0 H THR A 4 8.402 5.936 7.736 1.00 0.00 H new ATOM 0 HA THR A 4 10.047 3.582 7.064 1.00 0.00 H new ATOM 0 HB THR A 4 8.276 3.291 9.367 1.00 0.00 H new ATOM 0 HG1 THR A 4 9.488 4.775 10.718 1.00 0.00 H new ATOM 0 HG21 THR A 4 10.371 2.570 10.454 1.00 0.00 H new ATOM 0 HG22 THR A 4 10.154 1.797 8.866 1.00 0.00 H new ATOM 0 HG23 THR A 4 11.294 3.151 9.048 1.00 0.00 H new ATOM 62 N CYS A 5 8.108 2.069 6.489 1.00 0.00 N ATOM 63 CA CYS A 5 7.011 1.295 5.918 1.00 0.00 C ATOM 64 C CYS A 5 5.860 1.169 6.912 1.00 0.00 C ATOM 65 O CYS A 5 6.076 1.093 8.121 1.00 0.00 O ATOM 66 CB CYS A 5 7.499 -0.095 5.507 1.00 0.00 C ATOM 67 SG CYS A 5 6.340 -1.002 4.434 1.00 0.00 S ATOM 0 H CYS A 5 9.009 1.590 6.484 1.00 0.00 H new ATOM 0 HA CYS A 5 6.649 1.821 5.034 1.00 0.00 H new ATOM 0 HB2 CYS A 5 8.454 0.005 4.990 1.00 0.00 H new ATOM 0 HB3 CYS A 5 7.683 -0.684 6.405 1.00 0.00 H new ATOM 0 HG CYS A 5 6.841 -2.165 4.139 1.00 0.00 H new ATOM 72 N ALA A 6 4.636 1.147 6.393 1.00 0.00 N ATOM 73 CA ALA A 6 3.451 1.026 7.233 1.00 0.00 C ATOM 74 C ALA A 6 3.110 -0.437 7.495 1.00 0.00 C ATOM 75 O ALA A 6 2.134 -0.743 8.181 1.00 0.00 O ATOM 76 CB ALA A 6 2.273 1.738 6.587 1.00 0.00 C ATOM 0 H ALA A 6 4.440 1.211 5.394 1.00 0.00 H new ATOM 0 HA ALA A 6 3.665 1.498 8.192 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.394 1.640 7.225 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.512 2.794 6.458 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.067 1.292 5.614 1.00 0.00 H new ATOM 82 N ARG A 7 3.919 -1.336 6.944 1.00 0.00 N ATOM 83 CA ARG A 7 3.700 -2.768 7.118 1.00 0.00 C ATOM 84 C ARG A 7 4.936 -3.437 7.713 1.00 0.00 C ATOM 85 O ARG A 7 4.826 -4.376 8.502 1.00 0.00 O ATOM 86 CB ARG A 7 3.350 -3.417 5.778 1.00 0.00 C ATOM 87 CG ARG A 7 2.375 -2.602 4.942 1.00 0.00 C ATOM 88 CD ARG A 7 1.148 -2.206 5.747 1.00 0.00 C ATOM 89 NE ARG A 7 0.852 -3.170 6.804 1.00 0.00 N ATOM 90 CZ ARG A 7 0.171 -2.869 7.904 1.00 0.00 C ATOM 91 NH1 ARG A 7 -0.282 -1.636 8.091 1.00 0.00 N ATOM 92 NH2 ARG A 7 -0.058 -3.801 8.821 1.00 0.00 N ATOM 0 H ARG A 7 4.731 -1.099 6.374 1.00 0.00 H new ATOM 0 HA ARG A 7 2.867 -2.903 7.808 1.00 0.00 H new ATOM 0 HB2 ARG A 7 4.266 -3.569 5.207 1.00 0.00 H new ATOM 0 HB3 ARG A 7 2.922 -4.402 5.962 1.00 0.00 H new ATOM 0 HG2 ARG A 7 2.873 -1.706 4.571 1.00 0.00 H new ATOM 0 HG3 ARG A 7 2.069 -3.181 4.071 1.00 0.00 H new ATOM 0 HD2 ARG A 7 1.306 -1.222 6.188 1.00 0.00 H new ATOM 0 HD3 ARG A 7 0.289 -2.123 5.081 1.00 0.00 H new ATOM 0 HE ARG A 7 1.187 -4.127 6.691 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -0.108 -0.917 7.389 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -0.805 -1.407 8.937 1.00 0.00 H new ATOM 0 HH21 ARG A 7 0.289 -4.750 8.681 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -0.581 -3.568 9.665 1.00 0.00 H new ATOM 106 N CYS A 8 6.110 -2.949 7.329 1.00 0.00 N ATOM 107 CA CYS A 8 7.367 -3.500 7.822 1.00 0.00 C ATOM 108 C CYS A 8 7.948 -2.623 8.927 1.00 0.00 C ATOM 109 O CYS A 8 8.680 -3.103 9.792 1.00 0.00 O ATOM 110 CB CYS A 8 8.374 -3.633 6.678 1.00 0.00 C ATOM 111 SG CYS A 8 7.781 -4.636 5.278 1.00 0.00 S ATOM 0 H CYS A 8 6.218 -2.172 6.677 1.00 0.00 H new ATOM 0 HA CYS A 8 7.165 -4.488 8.235 1.00 0.00 H new ATOM 0 HB2 CYS A 8 8.629 -2.637 6.315 1.00 0.00 H new ATOM 0 HB3 CYS A 8 9.291 -4.076 7.066 1.00 0.00 H new ATOM 0 HG CYS A 8 6.722 -4.083 4.766 1.00 0.00 H new ATOM 116 N GLN A 9 7.617 -1.337 8.890 1.00 0.00 N ATOM 117 CA GLN A 9 8.107 -0.393 9.888 1.00 0.00 C ATOM 118 C GLN A 9 9.622 -0.244 9.798 1.00 0.00 C ATOM 119 O GLN A 9 10.283 0.073 10.787 1.00 0.00 O ATOM 120 CB GLN A 9 7.710 -0.852 11.292 1.00 0.00 C ATOM 121 CG GLN A 9 6.646 0.021 11.939 1.00 0.00 C ATOM 122 CD GLN A 9 7.235 1.094 12.833 1.00 0.00 C ATOM 123 OE1 GLN A 9 6.944 1.151 14.028 1.00 0.00 O ATOM 124 NE2 GLN A 9 8.070 1.952 12.258 1.00 0.00 N ATOM 0 H GLN A 9 7.012 -0.924 8.180 1.00 0.00 H new ATOM 0 HA GLN A 9 7.652 0.577 9.689 1.00 0.00 H new ATOM 0 HB2 GLN A 9 7.345 -1.878 11.240 1.00 0.00 H new ATOM 0 HB3 GLN A 9 8.596 -0.861 11.927 1.00 0.00 H new ATOM 0 HG2 GLN A 9 6.045 0.492 11.161 1.00 0.00 H new ATOM 0 HG3 GLN A 9 5.974 -0.606 12.525 1.00 0.00 H new ATOM 0 HE21 GLN A 9 8.283 1.868 11.264 1.00 0.00 H new ATOM 0 HE22 GLN A 9 8.498 2.695 12.810 1.00 0.00 H new ATOM 133 N GLU A 10 10.165 -0.474 8.607 1.00 0.00 N ATOM 134 CA GLU A 10 11.603 -0.366 8.390 1.00 0.00 C ATOM 135 C GLU A 10 11.939 0.885 7.582 1.00 0.00 C ATOM 136 O GLU A 10 11.163 1.312 6.726 1.00 0.00 O ATOM 137 CB GLU A 10 12.127 -1.609 7.667 1.00 0.00 C ATOM 138 CG GLU A 10 12.782 -2.620 8.593 1.00 0.00 C ATOM 139 CD GLU A 10 14.086 -2.114 9.180 1.00 0.00 C ATOM 140 OE1 GLU A 10 14.033 -1.353 10.168 1.00 0.00 O ATOM 141 OE2 GLU A 10 15.156 -2.479 8.652 1.00 0.00 O ATOM 0 H GLU A 10 9.632 -0.736 7.778 1.00 0.00 H new ATOM 0 HA GLU A 10 12.087 -0.290 9.364 1.00 0.00 H new ATOM 0 HB2 GLU A 10 11.301 -2.090 7.144 1.00 0.00 H new ATOM 0 HB3 GLU A 10 12.848 -1.302 6.910 1.00 0.00 H new ATOM 0 HG2 GLU A 10 12.094 -2.865 9.402 1.00 0.00 H new ATOM 0 HG3 GLU A 10 12.969 -3.543 8.044 1.00 0.00 H new ATOM 148 N SER A 11 13.099 1.469 7.862 1.00 0.00 N ATOM 149 CA SER A 11 13.537 2.672 7.166 1.00 0.00 C ATOM 150 C SER A 11 13.474 2.480 5.654 1.00 0.00 C ATOM 151 O SER A 11 13.957 1.478 5.124 1.00 0.00 O ATOM 152 CB SER A 11 14.962 3.041 7.585 1.00 0.00 C ATOM 153 OG SER A 11 15.472 4.094 6.787 1.00 0.00 O ATOM 0 H SER A 11 13.753 1.128 8.567 1.00 0.00 H new ATOM 0 HA SER A 11 12.863 3.484 7.440 1.00 0.00 H new ATOM 0 HB2 SER A 11 14.970 3.338 8.634 1.00 0.00 H new ATOM 0 HB3 SER A 11 15.608 2.168 7.496 1.00 0.00 H new ATOM 0 HG SER A 11 16.383 4.312 7.076 1.00 0.00 H new ATOM 159 N LEU A 12 12.876 3.445 4.965 1.00 0.00 N ATOM 160 CA LEU A 12 12.748 3.382 3.513 1.00 0.00 C ATOM 161 C LEU A 12 14.063 3.751 2.834 1.00 0.00 C ATOM 162 O LEU A 12 14.458 3.136 1.845 1.00 0.00 O ATOM 163 CB LEU A 12 11.635 4.320 3.038 1.00 0.00 C ATOM 164 CG LEU A 12 10.206 3.807 3.214 1.00 0.00 C ATOM 165 CD1 LEU A 12 9.677 3.240 1.906 1.00 0.00 C ATOM 166 CD2 LEU A 12 10.148 2.757 4.314 1.00 0.00 C ATOM 0 H LEU A 12 12.472 4.281 5.388 1.00 0.00 H new ATOM 0 HA LEU A 12 12.494 2.358 3.239 1.00 0.00 H new ATOM 0 HB2 LEU A 12 11.729 5.264 3.574 1.00 0.00 H new ATOM 0 HB3 LEU A 12 11.795 4.536 1.982 1.00 0.00 H new ATOM 0 HG LEU A 12 9.573 4.645 3.505 1.00 0.00 H new ATOM 0 HD11 LEU A 12 8.659 2.880 2.051 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.681 4.019 1.144 1.00 0.00 H new ATOM 0 HD13 LEU A 12 10.312 2.414 1.584 1.00 0.00 H new ATOM 0 HD21 LEU A 12 9.123 2.403 4.425 1.00 0.00 H new ATOM 0 HD22 LEU A 12 10.795 1.920 4.052 1.00 0.00 H new ATOM 0 HD23 LEU A 12 10.485 3.195 5.254 1.00 0.00 H new ATOM 178 N GLY A 13 14.739 4.761 3.375 1.00 0.00 N ATOM 179 CA GLY A 13 16.005 5.194 2.810 1.00 0.00 C ATOM 180 C GLY A 13 16.042 5.060 1.300 1.00 0.00 C ATOM 181 O GLY A 13 15.137 5.527 0.607 1.00 0.00 O ATOM 0 H GLY A 13 14.433 5.287 4.194 1.00 0.00 H new ATOM 0 HA2 GLY A 13 16.185 6.234 3.084 1.00 0.00 H new ATOM 0 HA3 GLY A 13 16.813 4.605 3.244 1.00 0.00 H new ATOM 185 N ARG A 14 17.090 4.422 0.790 1.00 0.00 N ATOM 186 CA ARG A 14 17.242 4.231 -0.648 1.00 0.00 C ATOM 187 C ARG A 14 16.044 3.484 -1.227 1.00 0.00 C ATOM 188 O ARG A 14 16.027 2.253 -1.268 1.00 0.00 O ATOM 189 CB ARG A 14 18.529 3.461 -0.947 1.00 0.00 C ATOM 190 CG ARG A 14 19.686 4.352 -1.372 1.00 0.00 C ATOM 191 CD ARG A 14 20.397 3.795 -2.596 1.00 0.00 C ATOM 192 NE ARG A 14 19.597 3.944 -3.808 1.00 0.00 N ATOM 193 CZ ARG A 14 20.092 3.826 -5.035 1.00 0.00 C ATOM 194 NH1 ARG A 14 21.379 3.558 -5.211 1.00 0.00 N ATOM 195 NH2 ARG A 14 19.301 3.975 -6.089 1.00 0.00 N ATOM 0 H ARG A 14 17.846 4.029 1.350 1.00 0.00 H new ATOM 0 HA ARG A 14 17.296 5.214 -1.116 1.00 0.00 H new ATOM 0 HB2 ARG A 14 18.821 2.899 -0.060 1.00 0.00 H new ATOM 0 HB3 ARG A 14 18.333 2.734 -1.735 1.00 0.00 H new ATOM 0 HG2 ARG A 14 19.315 5.353 -1.590 1.00 0.00 H new ATOM 0 HG3 ARG A 14 20.395 4.447 -0.550 1.00 0.00 H new ATOM 0 HD2 ARG A 14 21.350 4.307 -2.726 1.00 0.00 H new ATOM 0 HD3 ARG A 14 20.621 2.740 -2.437 1.00 0.00 H new ATOM 0 HE ARG A 14 18.603 4.150 -3.707 1.00 0.00 H new ATOM 0 HH11 ARG A 14 21.991 3.442 -4.403 1.00 0.00 H new ATOM 0 HH12 ARG A 14 21.757 3.468 -6.154 1.00 0.00 H new ATOM 0 HH21 ARG A 14 18.311 4.181 -5.958 1.00 0.00 H new ATOM 0 HH22 ARG A 14 19.683 3.884 -7.030 1.00 0.00 H new ATOM 209 N LEU A 15 15.044 4.237 -1.672 1.00 0.00 N ATOM 210 CA LEU A 15 13.840 3.646 -2.249 1.00 0.00 C ATOM 211 C LEU A 15 13.026 4.695 -3.000 1.00 0.00 C ATOM 212 O LEU A 15 13.267 4.956 -4.179 1.00 0.00 O ATOM 213 CB LEU A 15 12.986 3.009 -1.153 1.00 0.00 C ATOM 214 CG LEU A 15 11.596 2.532 -1.578 1.00 0.00 C ATOM 215 CD1 LEU A 15 11.684 1.685 -2.837 1.00 0.00 C ATOM 216 CD2 LEU A 15 10.933 1.751 -0.452 1.00 0.00 C ATOM 0 H LEU A 15 15.042 5.257 -1.645 1.00 0.00 H new ATOM 0 HA LEU A 15 14.145 2.875 -2.956 1.00 0.00 H new ATOM 0 HB2 LEU A 15 13.531 2.158 -0.744 1.00 0.00 H new ATOM 0 HB3 LEU A 15 12.869 3.731 -0.345 1.00 0.00 H new ATOM 0 HG LEU A 15 10.984 3.407 -1.796 1.00 0.00 H new ATOM 0 HD11 LEU A 15 10.686 1.355 -3.124 1.00 0.00 H new ATOM 0 HD12 LEU A 15 12.117 2.276 -3.644 1.00 0.00 H new ATOM 0 HD13 LEU A 15 12.313 0.815 -2.647 1.00 0.00 H new ATOM 0 HD21 LEU A 15 9.945 1.419 -0.772 1.00 0.00 H new ATOM 0 HD22 LEU A 15 11.544 0.883 -0.202 1.00 0.00 H new ATOM 0 HD23 LEU A 15 10.835 2.390 0.425 1.00 0.00 H new ATOM 228 N SER A 16 12.063 5.295 -2.308 1.00 0.00 N ATOM 229 CA SER A 16 11.211 6.315 -2.910 1.00 0.00 C ATOM 230 C SER A 16 9.923 6.488 -2.110 1.00 0.00 C ATOM 231 O SER A 16 8.861 5.985 -2.478 1.00 0.00 O ATOM 232 CB SER A 16 10.880 5.944 -4.357 1.00 0.00 C ATOM 233 OG SER A 16 10.685 4.547 -4.494 1.00 0.00 O ATOM 0 H SER A 16 11.853 5.093 -1.331 1.00 0.00 H new ATOM 0 HA SER A 16 11.754 7.260 -2.900 1.00 0.00 H new ATOM 0 HB2 SER A 16 9.981 6.473 -4.675 1.00 0.00 H new ATOM 0 HB3 SER A 16 11.688 6.267 -5.013 1.00 0.00 H new ATOM 0 HG SER A 16 11.511 4.132 -4.819 1.00 0.00 H new ATOM 239 N PRO A 17 10.018 7.217 -0.989 1.00 0.00 N ATOM 240 CA PRO A 17 8.871 7.475 -0.113 1.00 0.00 C ATOM 241 C PRO A 17 7.853 8.412 -0.752 1.00 0.00 C ATOM 242 O PRO A 17 6.851 8.773 -0.133 1.00 0.00 O ATOM 243 CB PRO A 17 9.504 8.132 1.116 1.00 0.00 C ATOM 244 CG PRO A 17 10.763 8.748 0.611 1.00 0.00 C ATOM 245 CD PRO A 17 11.252 7.846 -0.489 1.00 0.00 C ATOM 0 HA PRO A 17 8.317 6.564 0.111 1.00 0.00 H new ATOM 0 HB2 PRO A 17 8.842 8.882 1.549 1.00 0.00 H new ATOM 0 HB3 PRO A 17 9.708 7.399 1.896 1.00 0.00 H new ATOM 0 HG2 PRO A 17 10.582 9.756 0.238 1.00 0.00 H new ATOM 0 HG3 PRO A 17 11.504 8.831 1.406 1.00 0.00 H new ATOM 0 HD2 PRO A 17 11.762 8.407 -1.272 1.00 0.00 H new ATOM 0 HD3 PRO A 17 11.958 7.104 -0.116 1.00 0.00 H new ATOM 253 N LYS A 18 8.113 8.803 -1.995 1.00 0.00 N ATOM 254 CA LYS A 18 7.218 9.697 -2.721 1.00 0.00 C ATOM 255 C LYS A 18 6.271 8.907 -3.618 1.00 0.00 C ATOM 256 O LYS A 18 5.115 9.288 -3.806 1.00 0.00 O ATOM 257 CB LYS A 18 8.026 10.688 -3.561 1.00 0.00 C ATOM 258 CG LYS A 18 7.198 11.840 -4.104 1.00 0.00 C ATOM 259 CD LYS A 18 6.997 11.721 -5.606 1.00 0.00 C ATOM 260 CE LYS A 18 6.521 13.034 -6.210 1.00 0.00 C ATOM 261 NZ LYS A 18 5.127 13.360 -5.801 1.00 0.00 N ATOM 0 H LYS A 18 8.938 8.514 -2.521 1.00 0.00 H new ATOM 0 HA LYS A 18 6.624 10.248 -1.992 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.838 11.089 -2.954 1.00 0.00 H new ATOM 0 HB3 LYS A 18 8.484 10.156 -4.395 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.228 11.859 -3.606 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.692 12.784 -3.875 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.933 11.421 -6.077 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.269 10.937 -5.816 1.00 0.00 H new ATOM 0 HE2 LYS A 18 7.188 13.839 -5.901 1.00 0.00 H new ATOM 0 HE3 LYS A 18 6.576 12.975 -7.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 4.840 14.261 -6.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 4.486 12.605 -6.118 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.079 13.442 -4.765 1.00 0.00 H new ATOM 275 N THR A 19 6.767 7.804 -4.170 1.00 0.00 N ATOM 276 CA THR A 19 5.965 6.961 -5.048 1.00 0.00 C ATOM 277 C THR A 19 5.588 5.654 -4.360 1.00 0.00 C ATOM 278 O THR A 19 5.226 4.678 -5.017 1.00 0.00 O ATOM 279 CB THR A 19 6.712 6.642 -6.357 1.00 0.00 C ATOM 280 OG1 THR A 19 7.932 5.951 -6.070 1.00 0.00 O ATOM 281 CG2 THR A 19 7.015 7.917 -7.131 1.00 0.00 C ATOM 0 H THR A 19 7.721 7.474 -4.024 1.00 0.00 H new ATOM 0 HA THR A 19 5.059 7.520 -5.283 1.00 0.00 H new ATOM 0 HB THR A 19 6.072 6.007 -6.969 1.00 0.00 H new ATOM 0 HG1 THR A 19 8.399 5.751 -6.908 1.00 0.00 H new ATOM 0 HG21 THR A 19 7.543 7.667 -8.051 1.00 0.00 H new ATOM 0 HG22 THR A 19 6.082 8.425 -7.374 1.00 0.00 H new ATOM 0 HG23 THR A 19 7.638 8.573 -6.522 1.00 0.00 H new ATOM 289 N ASN A 20 5.675 5.641 -3.034 1.00 0.00 N ATOM 290 CA ASN A 20 5.343 4.453 -2.257 1.00 0.00 C ATOM 291 C ASN A 20 4.310 4.777 -1.182 1.00 0.00 C ATOM 292 O ASN A 20 4.288 4.158 -0.118 1.00 0.00 O ATOM 293 CB ASN A 20 6.602 3.872 -1.612 1.00 0.00 C ATOM 294 CG ASN A 20 7.415 3.035 -2.581 1.00 0.00 C ATOM 295 OD1 ASN A 20 6.871 2.430 -3.504 1.00 0.00 O ATOM 296 ND2 ASN A 20 8.726 2.997 -2.373 1.00 0.00 N ATOM 0 H ASN A 20 5.973 6.440 -2.475 1.00 0.00 H new ATOM 0 HA ASN A 20 4.916 3.714 -2.935 1.00 0.00 H new ATOM 0 HB2 ASN A 20 7.220 4.685 -1.231 1.00 0.00 H new ATOM 0 HB3 ASN A 20 6.319 3.259 -0.756 1.00 0.00 H new ATOM 0 HD21 ASN A 20 9.325 2.450 -2.992 1.00 0.00 H new ATOM 0 HD22 ASN A 20 9.134 3.515 -1.595 1.00 0.00 H new ATOM 303 N THR A 21 3.452 5.752 -1.468 1.00 0.00 N ATOM 304 CA THR A 21 2.417 6.160 -0.526 1.00 0.00 C ATOM 305 C THR A 21 1.057 5.599 -0.927 1.00 0.00 C ATOM 306 O THR A 21 0.343 6.193 -1.735 1.00 0.00 O ATOM 307 CB THR A 21 2.319 7.694 -0.429 1.00 0.00 C ATOM 308 OG1 THR A 21 3.601 8.248 -0.112 1.00 0.00 O ATOM 309 CG2 THR A 21 1.307 8.106 0.630 1.00 0.00 C ATOM 0 H THR A 21 3.454 6.274 -2.345 1.00 0.00 H new ATOM 0 HA THR A 21 2.699 5.759 0.448 1.00 0.00 H new ATOM 0 HB THR A 21 1.987 8.076 -1.394 1.00 0.00 H new ATOM 0 HG1 THR A 21 3.530 9.224 -0.054 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.255 9.194 0.680 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.326 7.708 0.370 1.00 0.00 H new ATOM 0 HG23 THR A 21 1.614 7.712 1.599 1.00 0.00 H new ATOM 317 N CYS A 22 0.705 4.452 -0.359 1.00 0.00 N ATOM 318 CA CYS A 22 -0.569 3.810 -0.657 1.00 0.00 C ATOM 319 C CYS A 22 -1.659 4.850 -0.901 1.00 0.00 C ATOM 320 O CYS A 22 -1.869 5.747 -0.084 1.00 0.00 O ATOM 321 CB CYS A 22 -0.981 2.887 0.492 1.00 0.00 C ATOM 322 SG CYS A 22 -2.473 1.899 0.155 1.00 0.00 S ATOM 0 H CYS A 22 1.285 3.947 0.311 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.444 3.218 -1.564 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.155 2.212 0.716 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.151 3.489 1.384 1.00 0.00 H new ATOM 0 HG CYS A 22 -2.420 0.789 0.830 1.00 0.00 H new ATOM 327 N ARG A 23 -2.348 4.724 -2.032 1.00 0.00 N ATOM 328 CA ARG A 23 -3.414 5.653 -2.384 1.00 0.00 C ATOM 329 C ARG A 23 -4.693 5.330 -1.618 1.00 0.00 C ATOM 330 O ARG A 23 -5.743 5.920 -1.866 1.00 0.00 O ATOM 331 CB ARG A 23 -3.683 5.605 -3.890 1.00 0.00 C ATOM 332 CG ARG A 23 -2.556 4.973 -4.690 1.00 0.00 C ATOM 333 CD ARG A 23 -2.391 5.644 -6.045 1.00 0.00 C ATOM 334 NE ARG A 23 -0.994 5.686 -6.468 1.00 0.00 N ATOM 335 CZ ARG A 23 -0.574 6.325 -7.555 1.00 0.00 C ATOM 336 NH1 ARG A 23 -1.439 6.973 -8.323 1.00 0.00 N ATOM 337 NH2 ARG A 23 0.714 6.317 -7.874 1.00 0.00 N ATOM 0 H ARG A 23 -2.186 3.988 -2.719 1.00 0.00 H new ATOM 0 HA ARG A 23 -3.092 6.658 -2.110 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.602 5.046 -4.069 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.851 6.619 -4.253 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.624 5.048 -4.130 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.759 3.911 -4.831 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -2.979 5.107 -6.789 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -2.786 6.659 -5.998 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.303 5.198 -5.898 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -2.430 6.982 -8.080 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -1.114 7.463 -9.157 1.00 0.00 H new ATOM 0 HH21 ARG A 23 1.382 5.820 -7.285 1.00 0.00 H new ATOM 0 HH22 ARG A 23 1.036 6.808 -8.708 1.00 0.00 H new ATOM 351 N GLY A 24 -4.596 4.386 -0.685 1.00 0.00 N ATOM 352 CA GLY A 24 -5.751 4.000 0.103 1.00 0.00 C ATOM 353 C GLY A 24 -5.515 4.152 1.592 1.00 0.00 C ATOM 354 O GLY A 24 -6.452 4.077 2.388 1.00 0.00 O ATOM 0 H GLY A 24 -3.738 3.882 -0.462 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -6.606 4.609 -0.190 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -6.007 2.964 -0.117 1.00 0.00 H new ATOM 358 N CYS A 25 -4.259 4.365 1.972 1.00 0.00 N ATOM 359 CA CYS A 25 -3.901 4.524 3.376 1.00 0.00 C ATOM 360 C CYS A 25 -3.165 5.842 3.602 1.00 0.00 C ATOM 361 O CYS A 25 -3.271 6.448 4.667 1.00 0.00 O ATOM 362 CB CYS A 25 -3.030 3.354 3.838 1.00 0.00 C ATOM 363 SG CYS A 25 -3.899 1.755 3.888 1.00 0.00 S ATOM 0 H CYS A 25 -3.472 4.431 1.326 1.00 0.00 H new ATOM 0 HA CYS A 25 -4.820 4.536 3.961 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.172 3.268 3.171 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.641 3.575 4.832 1.00 0.00 H new ATOM 0 HG CYS A 25 -4.536 1.572 2.770 1.00 0.00 H new ATOM 368 N ASN A 26 -2.417 6.277 2.592 1.00 0.00 N ATOM 369 CA ASN A 26 -1.663 7.522 2.682 1.00 0.00 C ATOM 370 C ASN A 26 -0.364 7.316 3.454 1.00 0.00 C ATOM 371 O ASN A 26 0.258 8.277 3.910 1.00 0.00 O ATOM 372 CB ASN A 26 -2.506 8.606 3.356 1.00 0.00 C ATOM 373 CG ASN A 26 -2.445 9.929 2.617 1.00 0.00 C ATOM 374 OD1 ASN A 26 -3.421 10.678 2.580 1.00 0.00 O ATOM 375 ND2 ASN A 26 -1.294 10.223 2.023 1.00 0.00 N ATOM 0 H ASN A 26 -2.317 5.786 1.703 1.00 0.00 H new ATOM 0 HA ASN A 26 -1.416 7.842 1.670 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -3.542 8.273 3.414 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -2.159 8.748 4.379 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -1.194 11.099 1.511 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -0.510 9.573 2.079 1.00 0.00 H new ATOM 382 N HIS A 27 0.040 6.058 3.599 1.00 0.00 N ATOM 383 CA HIS A 27 1.266 5.727 4.316 1.00 0.00 C ATOM 384 C HIS A 27 2.308 5.139 3.369 1.00 0.00 C ATOM 385 O HIS A 27 1.985 4.727 2.254 1.00 0.00 O ATOM 386 CB HIS A 27 0.971 4.738 5.445 1.00 0.00 C ATOM 387 CG HIS A 27 -0.016 5.253 6.448 1.00 0.00 C ATOM 388 ND1 HIS A 27 0.115 6.475 7.073 1.00 0.00 N ATOM 389 CD2 HIS A 27 -1.154 4.703 6.932 1.00 0.00 C ATOM 390 CE1 HIS A 27 -0.900 6.654 7.900 1.00 0.00 C ATOM 391 NE2 HIS A 27 -1.685 5.594 7.833 1.00 0.00 N ATOM 0 H HIS A 27 -0.464 5.252 3.230 1.00 0.00 H new ATOM 0 HA HIS A 27 1.666 6.646 4.743 1.00 0.00 H new ATOM 0 HB2 HIS A 27 0.590 3.811 5.015 1.00 0.00 H new ATOM 0 HB3 HIS A 27 1.902 4.494 5.956 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -1.568 3.743 6.661 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -1.060 7.520 8.525 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -2.545 5.459 8.364 1.00 0.00 H new ATOM 399 N LEU A 28 3.556 5.103 3.820 1.00 0.00 N ATOM 400 CA LEU A 28 4.646 4.566 3.012 1.00 0.00 C ATOM 401 C LEU A 28 4.595 3.042 2.973 1.00 0.00 C ATOM 402 O LEU A 28 4.173 2.400 3.935 1.00 0.00 O ATOM 403 CB LEU A 28 5.995 5.028 3.567 1.00 0.00 C ATOM 404 CG LEU A 28 6.251 6.536 3.537 1.00 0.00 C ATOM 405 CD1 LEU A 28 7.659 6.847 4.018 1.00 0.00 C ATOM 406 CD2 LEU A 28 6.031 7.086 2.135 1.00 0.00 C ATOM 0 H LEU A 28 3.839 5.439 4.740 1.00 0.00 H new ATOM 0 HA LEU A 28 4.530 4.942 1.995 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.078 4.686 4.599 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.786 4.534 3.003 1.00 0.00 H new ATOM 0 HG LEU A 28 5.544 7.019 4.211 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.823 7.924 3.990 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.782 6.488 5.040 1.00 0.00 H new ATOM 0 HD13 LEU A 28 8.382 6.353 3.370 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.217 8.160 2.132 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.715 6.597 1.441 1.00 0.00 H new ATOM 0 HD23 LEU A 28 5.003 6.895 1.827 1.00 0.00 H new ATOM 418 N VAL A 29 5.031 2.468 1.856 1.00 0.00 N ATOM 419 CA VAL A 29 5.039 1.019 1.693 1.00 0.00 C ATOM 420 C VAL A 29 6.098 0.585 0.687 1.00 0.00 C ATOM 421 O VAL A 29 6.042 0.953 -0.488 1.00 0.00 O ATOM 422 CB VAL A 29 3.665 0.500 1.232 1.00 0.00 C ATOM 423 CG1 VAL A 29 3.191 -0.631 2.132 1.00 0.00 C ATOM 424 CG2 VAL A 29 2.649 1.631 1.205 1.00 0.00 C ATOM 0 H VAL A 29 5.383 2.985 1.050 1.00 0.00 H new ATOM 0 HA VAL A 29 5.273 0.591 2.668 1.00 0.00 H new ATOM 0 HB VAL A 29 3.766 0.109 0.220 1.00 0.00 H new ATOM 0 HG11 VAL A 29 2.218 -0.985 1.790 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.909 -1.451 2.095 1.00 0.00 H new ATOM 0 HG13 VAL A 29 3.106 -0.269 3.157 1.00 0.00 H new ATOM 0 HG21 VAL A 29 1.684 1.245 0.877 1.00 0.00 H new ATOM 0 HG22 VAL A 29 2.550 2.055 2.204 1.00 0.00 H new ATOM 0 HG23 VAL A 29 2.984 2.405 0.514 1.00 0.00 H new ATOM 434 N CYS A 30 7.063 -0.199 1.153 1.00 0.00 N ATOM 435 CA CYS A 30 8.137 -0.685 0.295 1.00 0.00 C ATOM 436 C CYS A 30 7.576 -1.280 -0.994 1.00 0.00 C ATOM 437 O CYS A 30 6.362 -1.322 -1.193 1.00 0.00 O ATOM 438 CB CYS A 30 8.972 -1.734 1.032 1.00 0.00 C ATOM 439 SG CYS A 30 8.030 -3.204 1.552 1.00 0.00 S ATOM 0 H CYS A 30 7.124 -0.512 2.122 1.00 0.00 H new ATOM 0 HA CYS A 30 8.774 0.161 0.038 1.00 0.00 H new ATOM 0 HB2 CYS A 30 9.791 -2.050 0.386 1.00 0.00 H new ATOM 0 HB3 CYS A 30 9.420 -1.273 1.912 1.00 0.00 H new ATOM 0 HG CYS A 30 6.896 -2.833 2.068 1.00 0.00 H new ATOM 444 N ARG A 31 8.470 -1.737 -1.866 1.00 0.00 N ATOM 445 CA ARG A 31 8.064 -2.327 -3.135 1.00 0.00 C ATOM 446 C ARG A 31 7.747 -3.811 -2.968 1.00 0.00 C ATOM 447 O ARG A 31 7.530 -4.524 -3.949 1.00 0.00 O ATOM 448 CB ARG A 31 9.165 -2.145 -4.181 1.00 0.00 C ATOM 449 CG ARG A 31 9.768 -0.750 -4.194 1.00 0.00 C ATOM 450 CD ARG A 31 9.763 -0.153 -5.592 1.00 0.00 C ATOM 451 NE ARG A 31 8.709 0.844 -5.758 1.00 0.00 N ATOM 452 CZ ARG A 31 8.561 1.582 -6.853 1.00 0.00 C ATOM 453 NH1 ARG A 31 9.394 1.434 -7.873 1.00 0.00 N ATOM 454 NH2 ARG A 31 7.577 2.468 -6.929 1.00 0.00 N ATOM 0 H ARG A 31 9.479 -1.710 -1.716 1.00 0.00 H new ATOM 0 HA ARG A 31 7.162 -1.816 -3.473 1.00 0.00 H new ATOM 0 HB2 ARG A 31 9.956 -2.872 -3.994 1.00 0.00 H new ATOM 0 HB3 ARG A 31 8.757 -2.364 -5.168 1.00 0.00 H new ATOM 0 HG2 ARG A 31 9.207 -0.104 -3.519 1.00 0.00 H new ATOM 0 HG3 ARG A 31 10.790 -0.791 -3.819 1.00 0.00 H new ATOM 0 HD2 ARG A 31 10.731 0.306 -5.794 1.00 0.00 H new ATOM 0 HD3 ARG A 31 9.628 -0.948 -6.325 1.00 0.00 H new ATOM 0 HE ARG A 31 8.050 0.981 -4.991 1.00 0.00 H new ATOM 0 HH11 ARG A 31 10.151 0.752 -7.819 1.00 0.00 H new ATOM 0 HH12 ARG A 31 9.278 2.002 -8.712 1.00 0.00 H new ATOM 0 HH21 ARG A 31 6.933 2.583 -6.146 1.00 0.00 H new ATOM 0 HH22 ARG A 31 7.464 3.034 -7.770 1.00 0.00 H new ATOM 468 N ASP A 32 7.723 -4.268 -1.722 1.00 0.00 N ATOM 469 CA ASP A 32 7.433 -5.667 -1.426 1.00 0.00 C ATOM 470 C ASP A 32 6.113 -5.799 -0.672 1.00 0.00 C ATOM 471 O ASP A 32 5.603 -6.904 -0.482 1.00 0.00 O ATOM 472 CB ASP A 32 8.567 -6.283 -0.606 1.00 0.00 C ATOM 473 CG ASP A 32 8.498 -7.797 -0.568 1.00 0.00 C ATOM 474 OD1 ASP A 32 8.157 -8.350 0.499 1.00 0.00 O ATOM 475 OD2 ASP A 32 8.783 -8.430 -1.606 1.00 0.00 O ATOM 0 H ASP A 32 7.901 -3.691 -0.900 1.00 0.00 H new ATOM 0 HA ASP A 32 7.347 -6.203 -2.371 1.00 0.00 H new ATOM 0 HB2 ASP A 32 9.524 -5.976 -1.028 1.00 0.00 H new ATOM 0 HB3 ASP A 32 8.528 -5.895 0.412 1.00 0.00 H new ATOM 480 N CYS A 33 5.566 -4.667 -0.244 1.00 0.00 N ATOM 481 CA CYS A 33 4.307 -4.656 0.491 1.00 0.00 C ATOM 482 C CYS A 33 3.171 -4.133 -0.383 1.00 0.00 C ATOM 483 O CYS A 33 2.038 -3.986 0.075 1.00 0.00 O ATOM 484 CB CYS A 33 4.434 -3.795 1.750 1.00 0.00 C ATOM 485 SG CYS A 33 5.380 -4.578 3.095 1.00 0.00 S ATOM 0 H CYS A 33 5.975 -3.745 -0.393 1.00 0.00 H new ATOM 0 HA CYS A 33 4.076 -5.681 0.781 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.912 -2.852 1.485 1.00 0.00 H new ATOM 0 HB3 CYS A 33 3.435 -3.555 2.115 1.00 0.00 H new ATOM 0 HG CYS A 33 6.653 -4.445 2.865 1.00 0.00 H new ATOM 490 N ARG A 34 3.484 -3.855 -1.645 1.00 0.00 N ATOM 491 CA ARG A 34 2.490 -3.349 -2.583 1.00 0.00 C ATOM 492 C ARG A 34 2.001 -4.460 -3.509 1.00 0.00 C ATOM 493 O ARG A 34 2.773 -5.326 -3.918 1.00 0.00 O ATOM 494 CB ARG A 34 3.076 -2.203 -3.411 1.00 0.00 C ATOM 495 CG ARG A 34 4.350 -1.618 -2.823 1.00 0.00 C ATOM 496 CD ARG A 34 4.669 -0.259 -3.427 1.00 0.00 C ATOM 497 NE ARG A 34 4.787 -0.321 -4.881 1.00 0.00 N ATOM 498 CZ ARG A 34 4.915 0.751 -5.654 1.00 0.00 C ATOM 499 NH1 ARG A 34 4.942 1.962 -5.115 1.00 0.00 N ATOM 500 NH2 ARG A 34 5.016 0.614 -6.970 1.00 0.00 N ATOM 0 H ARG A 34 4.417 -3.972 -2.040 1.00 0.00 H new ATOM 0 HA ARG A 34 1.641 -2.977 -2.009 1.00 0.00 H new ATOM 0 HB2 ARG A 34 3.283 -2.563 -4.419 1.00 0.00 H new ATOM 0 HB3 ARG A 34 2.331 -1.413 -3.501 1.00 0.00 H new ATOM 0 HG2 ARG A 34 4.242 -1.521 -1.743 1.00 0.00 H new ATOM 0 HG3 ARG A 34 5.181 -2.301 -3.001 1.00 0.00 H new ATOM 0 HD2 ARG A 34 3.887 0.451 -3.157 1.00 0.00 H new ATOM 0 HD3 ARG A 34 5.600 0.116 -3.003 1.00 0.00 H new ATOM 0 HE ARG A 34 4.770 -1.238 -5.327 1.00 0.00 H new ATOM 0 HH11 ARG A 34 4.864 2.072 -4.104 1.00 0.00 H new ATOM 0 HH12 ARG A 34 5.040 2.784 -5.711 1.00 0.00 H new ATOM 0 HH21 ARG A 34 4.995 -0.316 -7.389 1.00 0.00 H new ATOM 0 HH22 ARG A 34 5.114 1.438 -7.563 1.00 0.00 H new ATOM 514 N ILE A 35 0.712 -4.427 -3.834 1.00 0.00 N ATOM 515 CA ILE A 35 0.120 -5.429 -4.711 1.00 0.00 C ATOM 516 C ILE A 35 -0.343 -4.806 -6.024 1.00 0.00 C ATOM 517 O ILE A 35 -1.269 -3.997 -6.045 1.00 0.00 O ATOM 518 CB ILE A 35 -1.075 -6.130 -4.039 1.00 0.00 C ATOM 519 CG1 ILE A 35 -0.585 -7.118 -2.978 1.00 0.00 C ATOM 520 CG2 ILE A 35 -1.926 -6.841 -5.079 1.00 0.00 C ATOM 521 CD1 ILE A 35 0.005 -6.449 -1.756 1.00 0.00 C ATOM 0 H ILE A 35 0.059 -3.717 -3.503 1.00 0.00 H new ATOM 0 HA ILE A 35 0.896 -6.167 -4.915 1.00 0.00 H new ATOM 0 HB ILE A 35 -1.690 -5.375 -3.549 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -1.418 -7.750 -2.670 1.00 0.00 H new ATOM 0 HG13 ILE A 35 0.165 -7.773 -3.422 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -2.766 -7.331 -4.588 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -2.301 -6.115 -5.801 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -1.322 -7.587 -5.595 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.331 -7.210 -1.047 1.00 0.00 H new ATOM 0 HD12 ILE A 35 0.858 -5.839 -2.052 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.749 -5.816 -1.288 1.00 0.00 H new ATOM 533 N GLN A 36 0.308 -5.192 -7.117 1.00 0.00 N ATOM 534 CA GLN A 36 -0.038 -4.672 -8.435 1.00 0.00 C ATOM 535 C GLN A 36 -1.523 -4.864 -8.723 1.00 0.00 C ATOM 536 O GLN A 36 -1.993 -5.990 -8.886 1.00 0.00 O ATOM 537 CB GLN A 36 0.797 -5.364 -9.514 1.00 0.00 C ATOM 538 CG GLN A 36 1.999 -4.551 -9.968 1.00 0.00 C ATOM 539 CD GLN A 36 1.731 -3.775 -11.243 1.00 0.00 C ATOM 540 OE1 GLN A 36 2.555 -3.758 -12.157 1.00 0.00 O ATOM 541 NE2 GLN A 36 0.573 -3.128 -11.310 1.00 0.00 N ATOM 0 H GLN A 36 1.077 -5.862 -7.116 1.00 0.00 H new ATOM 0 HA GLN A 36 0.180 -3.604 -8.446 1.00 0.00 H new ATOM 0 HB2 GLN A 36 1.142 -6.326 -9.134 1.00 0.00 H new ATOM 0 HB3 GLN A 36 0.162 -5.571 -10.376 1.00 0.00 H new ATOM 0 HG2 GLN A 36 2.283 -3.856 -9.177 1.00 0.00 H new ATOM 0 HG3 GLN A 36 2.846 -5.219 -10.125 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -0.081 -3.170 -10.528 1.00 0.00 H new ATOM 0 HE22 GLN A 36 0.337 -2.589 -12.143 1.00 0.00 H new ATOM 550 N GLU A 37 -2.258 -3.758 -8.782 1.00 0.00 N ATOM 551 CA GLU A 37 -3.690 -3.805 -9.050 1.00 0.00 C ATOM 552 C GLU A 37 -3.966 -3.772 -10.550 1.00 0.00 C ATOM 553 O GLU A 37 -3.096 -3.411 -11.344 1.00 0.00 O ATOM 554 CB GLU A 37 -4.398 -2.635 -8.364 1.00 0.00 C ATOM 555 CG GLU A 37 -4.405 -2.732 -6.848 1.00 0.00 C ATOM 556 CD GLU A 37 -5.732 -3.223 -6.300 1.00 0.00 C ATOM 557 OE1 GLU A 37 -6.758 -2.555 -6.546 1.00 0.00 O ATOM 558 OE2 GLU A 37 -5.743 -4.274 -5.628 1.00 0.00 O ATOM 0 H GLU A 37 -1.885 -2.818 -8.648 1.00 0.00 H new ATOM 0 HA GLU A 37 -4.077 -4.741 -8.648 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -3.912 -1.705 -8.658 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -5.427 -2.584 -8.721 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -3.612 -3.407 -6.527 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -4.181 -1.753 -6.424 1.00 0.00 H new ATOM 565 N SER A 38 -5.180 -4.153 -10.932 1.00 0.00 N ATOM 566 CA SER A 38 -5.569 -4.172 -12.336 1.00 0.00 C ATOM 567 C SER A 38 -6.154 -2.825 -12.756 1.00 0.00 C ATOM 568 O SER A 38 -6.866 -2.731 -13.755 1.00 0.00 O ATOM 569 CB SER A 38 -6.589 -5.283 -12.591 1.00 0.00 C ATOM 570 OG SER A 38 -7.770 -5.075 -11.836 1.00 0.00 O ATOM 0 H SER A 38 -5.912 -4.453 -10.288 1.00 0.00 H new ATOM 0 HA SER A 38 -4.676 -4.364 -12.931 1.00 0.00 H new ATOM 0 HB2 SER A 38 -6.834 -5.319 -13.652 1.00 0.00 H new ATOM 0 HB3 SER A 38 -6.153 -6.248 -12.331 1.00 0.00 H new ATOM 0 HG SER A 38 -8.406 -5.798 -12.018 1.00 0.00 H new ATOM 576 N ASN A 39 -5.844 -1.787 -11.985 1.00 0.00 N ATOM 577 CA ASN A 39 -6.339 -0.446 -12.276 1.00 0.00 C ATOM 578 C ASN A 39 -5.193 0.482 -12.667 1.00 0.00 C ATOM 579 O ASN A 39 -5.336 1.704 -12.649 1.00 0.00 O ATOM 580 CB ASN A 39 -7.079 0.121 -11.063 1.00 0.00 C ATOM 581 CG ASN A 39 -7.844 1.388 -11.394 1.00 0.00 C ATOM 582 OD1 ASN A 39 -8.954 1.335 -11.924 1.00 0.00 O ATOM 583 ND2 ASN A 39 -7.253 2.534 -11.081 1.00 0.00 N ATOM 0 H ASN A 39 -5.253 -1.849 -11.156 1.00 0.00 H new ATOM 0 HA ASN A 39 -7.031 -0.514 -13.115 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -7.771 -0.629 -10.680 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -6.363 0.329 -10.268 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -7.720 3.419 -11.279 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -6.332 2.530 -10.643 1.00 0.00 H new ATOM 590 N GLY A 40 -4.054 -0.107 -13.020 1.00 0.00 N ATOM 591 CA GLY A 40 -2.901 0.683 -13.411 1.00 0.00 C ATOM 592 C GLY A 40 -2.164 1.260 -12.219 1.00 0.00 C ATOM 593 O GLY A 40 -1.163 1.962 -12.377 1.00 0.00 O ATOM 0 H GLY A 40 -3.909 -1.116 -13.042 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -2.218 0.062 -13.991 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -3.224 1.495 -14.062 1.00 0.00 H new ATOM 597 N THR A 41 -2.659 0.970 -11.020 1.00 0.00 N ATOM 598 CA THR A 41 -2.043 1.467 -9.797 1.00 0.00 C ATOM 599 C THR A 41 -1.631 0.320 -8.882 1.00 0.00 C ATOM 600 O THR A 41 -1.521 -0.825 -9.319 1.00 0.00 O ATOM 601 CB THR A 41 -2.995 2.404 -9.029 1.00 0.00 C ATOM 602 OG1 THR A 41 -2.273 3.116 -8.018 1.00 0.00 O ATOM 603 CG2 THR A 41 -4.129 1.616 -8.389 1.00 0.00 C ATOM 0 H THR A 41 -3.486 0.392 -10.870 1.00 0.00 H new ATOM 0 HA THR A 41 -1.156 2.026 -10.096 1.00 0.00 H new ATOM 0 HB THR A 41 -3.421 3.114 -9.738 1.00 0.00 H new ATOM 0 HG1 THR A 41 -1.325 3.159 -8.262 1.00 0.00 H new ATOM 0 HG21 THR A 41 -4.788 2.298 -7.852 1.00 0.00 H new ATOM 0 HG22 THR A 41 -4.695 1.099 -9.164 1.00 0.00 H new ATOM 0 HG23 THR A 41 -3.717 0.886 -7.692 1.00 0.00 H new ATOM 611 N TRP A 42 -1.403 0.635 -7.612 1.00 0.00 N ATOM 612 CA TRP A 42 -1.003 -0.372 -6.635 1.00 0.00 C ATOM 613 C TRP A 42 -1.512 -0.013 -5.243 1.00 0.00 C ATOM 614 O TRP A 42 -1.740 1.158 -4.940 1.00 0.00 O ATOM 615 CB TRP A 42 0.519 -0.514 -6.614 1.00 0.00 C ATOM 616 CG TRP A 42 1.226 0.732 -6.175 1.00 0.00 C ATOM 617 CD1 TRP A 42 1.886 1.623 -6.970 1.00 0.00 C ATOM 618 CD2 TRP A 42 1.346 1.223 -4.834 1.00 0.00 C ATOM 619 NE1 TRP A 42 2.409 2.640 -6.206 1.00 0.00 N ATOM 620 CE2 TRP A 42 2.089 2.417 -4.892 1.00 0.00 C ATOM 621 CE3 TRP A 42 0.894 0.769 -3.591 1.00 0.00 C ATOM 622 CZ2 TRP A 42 2.393 3.161 -3.755 1.00 0.00 C ATOM 623 CZ3 TRP A 42 1.196 1.509 -2.464 1.00 0.00 C ATOM 624 CH2 TRP A 42 1.938 2.695 -2.552 1.00 0.00 C ATOM 0 H TRP A 42 -1.488 1.579 -7.235 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.446 -1.324 -6.929 1.00 0.00 H new ATOM 0 HB2 TRP A 42 0.791 -1.332 -5.947 1.00 0.00 H new ATOM 0 HB3 TRP A 42 0.865 -0.787 -7.611 1.00 0.00 H new ATOM 0 HD1 TRP A 42 1.983 1.542 -8.043 1.00 0.00 H new ATOM 0 HE1 TRP A 42 2.947 3.431 -6.560 1.00 0.00 H new ATOM 0 HE3 TRP A 42 0.320 -0.142 -3.513 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 2.967 4.073 -3.820 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 0.854 1.168 -1.498 1.00 0.00 H new ATOM 0 HH2 TRP A 42 2.155 3.252 -1.652 1.00 0.00 H new ATOM 635 N ARG A 43 -1.688 -1.027 -4.403 1.00 0.00 N ATOM 636 CA ARG A 43 -2.171 -0.816 -3.043 1.00 0.00 C ATOM 637 C ARG A 43 -1.541 -1.820 -2.081 1.00 0.00 C ATOM 638 O ARG A 43 -1.389 -2.997 -2.406 1.00 0.00 O ATOM 639 CB ARG A 43 -3.696 -0.938 -2.996 1.00 0.00 C ATOM 640 CG ARG A 43 -4.421 0.302 -3.494 1.00 0.00 C ATOM 641 CD ARG A 43 -4.747 1.252 -2.353 1.00 0.00 C ATOM 642 NE ARG A 43 -5.876 2.122 -2.671 1.00 0.00 N ATOM 643 CZ ARG A 43 -7.144 1.726 -2.631 1.00 0.00 C ATOM 644 NH1 ARG A 43 -7.442 0.480 -2.288 1.00 0.00 N ATOM 645 NH2 ARG A 43 -8.116 2.577 -2.934 1.00 0.00 N ATOM 0 H ARG A 43 -1.504 -2.002 -4.639 1.00 0.00 H new ATOM 0 HA ARG A 43 -1.883 0.189 -2.734 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -4.002 -1.794 -3.597 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -4.004 -1.142 -1.971 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -3.803 0.815 -4.231 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -5.341 0.009 -3.999 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -4.974 0.676 -1.456 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -3.872 1.861 -2.127 1.00 0.00 H new ATOM 0 HE ARG A 43 -5.681 3.087 -2.939 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -6.697 -0.177 -2.054 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -8.416 0.178 -2.258 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -7.890 3.536 -3.198 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -9.089 2.272 -2.903 1.00 0.00 H new ATOM 659 N CYS A 44 -1.175 -1.345 -0.895 1.00 0.00 N ATOM 660 CA CYS A 44 -0.560 -2.197 0.115 1.00 0.00 C ATOM 661 C CYS A 44 -1.283 -3.538 0.206 1.00 0.00 C ATOM 662 O CYS A 44 -2.381 -3.702 -0.325 1.00 0.00 O ATOM 663 CB CYS A 44 -0.575 -1.502 1.478 1.00 0.00 C ATOM 664 SG CYS A 44 -2.209 -1.478 2.282 1.00 0.00 S ATOM 0 H CYS A 44 -1.294 -0.373 -0.610 1.00 0.00 H new ATOM 0 HA CYS A 44 0.474 -2.380 -0.179 1.00 0.00 H new ATOM 0 HB2 CYS A 44 0.135 -2.002 2.137 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -0.227 -0.476 1.355 1.00 0.00 H new ATOM 0 HG CYS A 44 -2.120 -0.871 3.428 1.00 0.00 H new ATOM 669 N LYS A 45 -0.659 -4.494 0.886 1.00 0.00 N ATOM 670 CA LYS A 45 -1.241 -5.821 1.051 1.00 0.00 C ATOM 671 C LYS A 45 -2.463 -5.769 1.962 1.00 0.00 C ATOM 672 O LYS A 45 -3.258 -6.709 2.006 1.00 0.00 O ATOM 673 CB LYS A 45 -0.204 -6.788 1.626 1.00 0.00 C ATOM 674 CG LYS A 45 1.231 -6.399 1.313 1.00 0.00 C ATOM 675 CD LYS A 45 2.188 -7.550 1.564 1.00 0.00 C ATOM 676 CE LYS A 45 2.281 -8.472 0.358 1.00 0.00 C ATOM 677 NZ LYS A 45 2.770 -9.828 0.732 1.00 0.00 N ATOM 0 H LYS A 45 0.250 -4.374 1.332 1.00 0.00 H new ATOM 0 HA LYS A 45 -1.555 -6.177 0.070 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -0.329 -6.841 2.707 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -0.394 -7.787 1.234 1.00 0.00 H new ATOM 0 HG2 LYS A 45 1.305 -6.084 0.272 1.00 0.00 H new ATOM 0 HG3 LYS A 45 1.519 -5.545 1.926 1.00 0.00 H new ATOM 0 HD2 LYS A 45 3.177 -7.157 1.800 1.00 0.00 H new ATOM 0 HD3 LYS A 45 1.855 -8.118 2.433 1.00 0.00 H new ATOM 0 HE2 LYS A 45 1.301 -8.556 -0.111 1.00 0.00 H new ATOM 0 HE3 LYS A 45 2.952 -8.035 -0.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 2.819 -10.426 -0.118 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 3.716 -9.751 1.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 2.116 -10.256 1.419 1.00 0.00 H new ATOM 691 N VAL A 46 -2.608 -4.666 2.689 1.00 0.00 N ATOM 692 CA VAL A 46 -3.735 -4.490 3.598 1.00 0.00 C ATOM 693 C VAL A 46 -4.950 -3.933 2.865 1.00 0.00 C ATOM 694 O VAL A 46 -6.083 -4.066 3.329 1.00 0.00 O ATOM 695 CB VAL A 46 -3.375 -3.550 4.763 1.00 0.00 C ATOM 696 CG1 VAL A 46 -4.239 -3.851 5.978 1.00 0.00 C ATOM 697 CG2 VAL A 46 -1.898 -3.668 5.107 1.00 0.00 C ATOM 0 H VAL A 46 -1.958 -3.880 2.666 1.00 0.00 H new ATOM 0 HA VAL A 46 -3.976 -5.475 3.998 1.00 0.00 H new ATOM 0 HB VAL A 46 -3.571 -2.524 4.452 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -3.970 -3.177 6.791 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -5.289 -3.710 5.722 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -4.078 -4.882 6.293 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -1.662 -2.996 5.932 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -1.673 -4.694 5.398 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -1.299 -3.398 4.237 1.00 0.00 H new ATOM 707 N CYS A 47 -4.707 -3.308 1.718 1.00 0.00 N ATOM 708 CA CYS A 47 -5.780 -2.729 0.919 1.00 0.00 C ATOM 709 C CYS A 47 -6.154 -3.651 -0.239 1.00 0.00 C ATOM 710 O CYS A 47 -7.330 -3.926 -0.472 1.00 0.00 O ATOM 711 CB CYS A 47 -5.363 -1.359 0.381 1.00 0.00 C ATOM 712 SG CYS A 47 -5.410 -0.027 1.623 1.00 0.00 S ATOM 0 H CYS A 47 -3.775 -3.190 1.321 1.00 0.00 H new ATOM 0 HA CYS A 47 -6.652 -2.608 1.561 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -4.352 -1.431 -0.021 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -6.018 -1.091 -0.448 1.00 0.00 H new ATOM 0 HG CYS A 47 -4.370 -0.119 2.398 1.00 0.00 H new ATOM 717 N ALA A 48 -5.143 -4.123 -0.961 1.00 0.00 N ATOM 718 CA ALA A 48 -5.365 -5.014 -2.094 1.00 0.00 C ATOM 719 C ALA A 48 -5.823 -6.391 -1.626 1.00 0.00 C ATOM 720 O ALA A 48 -6.331 -7.189 -2.415 1.00 0.00 O ATOM 721 CB ALA A 48 -4.098 -5.132 -2.928 1.00 0.00 C ATOM 0 H ALA A 48 -4.163 -3.904 -0.782 1.00 0.00 H new ATOM 0 HA ALA A 48 -6.155 -4.587 -2.712 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -4.278 -5.800 -3.770 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -3.814 -4.147 -3.300 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -3.293 -5.533 -2.312 1.00 0.00 H new ATOM 727 N LYS A 49 -5.640 -6.665 -0.339 1.00 0.00 N ATOM 728 CA LYS A 49 -6.036 -7.946 0.234 1.00 0.00 C ATOM 729 C LYS A 49 -7.465 -8.302 -0.161 1.00 0.00 C ATOM 730 O LYS A 49 -7.694 -9.271 -0.885 1.00 0.00 O ATOM 731 CB LYS A 49 -5.913 -7.905 1.759 1.00 0.00 C ATOM 732 CG LYS A 49 -6.919 -8.791 2.475 1.00 0.00 C ATOM 733 CD LYS A 49 -6.559 -8.973 3.940 1.00 0.00 C ATOM 734 CE LYS A 49 -7.650 -8.435 4.853 1.00 0.00 C ATOM 735 NZ LYS A 49 -7.940 -7.000 4.584 1.00 0.00 N ATOM 0 H LYS A 49 -5.220 -6.017 0.327 1.00 0.00 H new ATOM 0 HA LYS A 49 -5.368 -8.713 -0.159 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -4.906 -8.211 2.042 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -6.041 -6.877 2.098 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -7.913 -8.352 2.396 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -6.961 -9.764 1.986 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -6.398 -10.031 4.148 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -5.621 -8.461 4.152 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -8.559 -9.021 4.717 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -7.346 -8.555 5.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -8.290 -6.548 5.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -7.070 -6.523 4.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -8.662 -6.925 3.840 1.00 0.00 H new