USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 307 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 12 TYR OH : rot 180:sc= -3.34! USER MOD Set 1.2: A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 ILE N :NH3+ 146:sc= -5.76! (180deg=-7.8!) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= -0.0589 X(o=-0.059,f=-0.37) USER MOD Single : A 7 THR OG1 : rot -132:sc= -1.51 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ -130:sc=-0.000496 (180deg=-0.0943) USER MOD Single : A 18 GLN : amide:sc= -0.155 K(o=-0.15,f=-1.7!) USER MOD Single : A 21 SER OG : rot 180:sc= 0.682 USER MOD Single : A 22 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00426) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 MET CE :methyl -147:sc= -1.3 (180deg=-3.69!) USER MOD Single : A 35 ASN : amide:sc= -1.31 K(o=-1.3,f=-2.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 6.096 10.358 -7.491 1.00 0.00 N ATOM 2 CA ILE A 1 4.763 9.720 -7.704 1.00 0.00 C ATOM 3 C ILE A 1 3.980 9.660 -6.390 1.00 0.00 C ATOM 4 O ILE A 1 3.758 8.597 -5.845 1.00 0.00 O ATOM 5 CB ILE A 1 5.046 8.302 -8.226 1.00 0.00 C ATOM 6 CG1 ILE A 1 6.407 7.800 -7.722 1.00 0.00 C ATOM 7 CG2 ILE A 1 5.056 8.322 -9.754 1.00 0.00 C ATOM 8 CD1 ILE A 1 6.411 7.765 -6.192 1.00 0.00 C ATOM 0 H1 ILE A 1 6.796 9.919 -8.123 1.00 0.00 H new ATOM 0 H2 ILE A 1 6.031 11.375 -7.699 1.00 0.00 H new ATOM 0 H3 ILE A 1 6.390 10.225 -6.502 1.00 0.00 H new ATOM 0 HA ILE A 1 4.159 10.290 -8.410 1.00 0.00 H new ATOM 0 HB ILE A 1 4.267 7.633 -7.861 1.00 0.00 H new ATOM 0 HG12 ILE A 1 6.608 6.805 -8.118 1.00 0.00 H new ATOM 0 HG13 ILE A 1 7.202 8.453 -8.082 1.00 0.00 H new ATOM 0 HG21 ILE A 1 5.256 7.319 -10.130 1.00 0.00 H new ATOM 0 HG22 ILE A 1 4.086 8.660 -10.120 1.00 0.00 H new ATOM 0 HG23 ILE A 1 5.833 9.002 -10.104 1.00 0.00 H new ATOM 0 HD11 ILE A 1 7.378 7.408 -5.839 1.00 0.00 H new ATOM 0 HD12 ILE A 1 6.231 8.768 -5.805 1.00 0.00 H new ATOM 0 HD13 ILE A 1 5.627 7.094 -5.841 1.00 0.00 H new ATOM 20 N PRO A 2 3.583 10.814 -5.931 1.00 0.00 N ATOM 21 CA PRO A 2 2.808 10.912 -4.672 1.00 0.00 C ATOM 22 C PRO A 2 1.347 10.526 -4.924 1.00 0.00 C ATOM 23 O PRO A 2 0.530 11.356 -5.274 1.00 0.00 O ATOM 24 CB PRO A 2 2.922 12.387 -4.298 1.00 0.00 C ATOM 25 CG PRO A 2 3.176 13.104 -5.589 1.00 0.00 C ATOM 26 CD PRO A 2 3.821 12.127 -6.540 1.00 0.00 C ATOM 0 HA PRO A 2 3.172 10.250 -3.886 1.00 0.00 H new ATOM 0 HB2 PRO A 2 2.008 12.744 -3.823 1.00 0.00 H new ATOM 0 HB3 PRO A 2 3.734 12.552 -3.590 1.00 0.00 H new ATOM 0 HG2 PRO A 2 2.243 13.483 -6.005 1.00 0.00 H new ATOM 0 HG3 PRO A 2 3.825 13.964 -5.427 1.00 0.00 H new ATOM 0 HD2 PRO A 2 3.379 12.190 -7.534 1.00 0.00 H new ATOM 0 HD3 PRO A 2 4.887 12.326 -6.652 1.00 0.00 H new ATOM 34 N TYR A 3 1.009 9.276 -4.758 1.00 0.00 N ATOM 35 CA TYR A 3 -0.402 8.854 -5.001 1.00 0.00 C ATOM 36 C TYR A 3 -0.960 8.100 -3.784 1.00 0.00 C ATOM 37 O TYR A 3 -2.155 7.916 -3.653 1.00 0.00 O ATOM 38 CB TYR A 3 -0.328 7.968 -6.263 1.00 0.00 C ATOM 39 CG TYR A 3 -0.757 6.546 -5.967 1.00 0.00 C ATOM 40 CD1 TYR A 3 -2.089 6.275 -5.630 1.00 0.00 C ATOM 41 CD2 TYR A 3 0.175 5.504 -6.031 1.00 0.00 C ATOM 42 CE1 TYR A 3 -2.488 4.960 -5.358 1.00 0.00 C ATOM 43 CE2 TYR A 3 -0.224 4.191 -5.758 1.00 0.00 C ATOM 44 CZ TYR A 3 -1.555 3.919 -5.421 1.00 0.00 C ATOM 45 OH TYR A 3 -1.947 2.624 -5.152 1.00 0.00 O ATOM 0 H TYR A 3 1.643 8.532 -4.467 1.00 0.00 H new ATOM 0 HA TYR A 3 -1.080 9.695 -5.149 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -0.966 8.387 -7.041 1.00 0.00 H new ATOM 0 HB3 TYR A 3 0.691 7.969 -6.651 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -2.808 7.079 -5.580 1.00 0.00 H new ATOM 0 HD2 TYR A 3 1.202 5.713 -6.291 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -3.515 4.750 -5.100 1.00 0.00 H new ATOM 0 HE2 TYR A 3 0.495 3.387 -5.807 1.00 0.00 H new ATOM 0 HH TYR A 3 -1.177 2.024 -5.241 1.00 0.00 H new ATOM 55 N CYS A 4 -0.111 7.668 -2.895 1.00 0.00 N ATOM 56 CA CYS A 4 -0.607 6.932 -1.693 1.00 0.00 C ATOM 57 C CYS A 4 0.518 6.749 -0.672 1.00 0.00 C ATOM 58 O CYS A 4 0.298 6.803 0.522 1.00 0.00 O ATOM 59 CB CYS A 4 -1.082 5.576 -2.219 1.00 0.00 C ATOM 60 SG CYS A 4 0.329 4.645 -2.867 1.00 0.00 S ATOM 0 H CYS A 4 0.900 7.790 -2.945 1.00 0.00 H new ATOM 0 HA CYS A 4 -1.405 7.473 -1.186 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.565 5.014 -1.420 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -1.826 5.719 -3.002 1.00 0.00 H new ATOM 65 N GLY A 5 1.722 6.530 -1.126 1.00 0.00 N ATOM 66 CA GLY A 5 2.849 6.344 -0.170 1.00 0.00 C ATOM 67 C GLY A 5 4.156 6.151 -0.939 1.00 0.00 C ATOM 68 O GLY A 5 4.195 5.506 -1.967 1.00 0.00 O ATOM 0 H GLY A 5 1.973 6.472 -2.113 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.928 7.211 0.486 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.659 5.479 0.465 1.00 0.00 H new ATOM 72 N GLN A 6 5.230 6.703 -0.443 1.00 0.00 N ATOM 73 CA GLN A 6 6.539 6.548 -1.141 1.00 0.00 C ATOM 74 C GLN A 6 6.980 5.083 -1.100 1.00 0.00 C ATOM 75 O GLN A 6 7.801 4.648 -1.883 1.00 0.00 O ATOM 76 CB GLN A 6 7.516 7.428 -0.357 1.00 0.00 C ATOM 77 CG GLN A 6 7.379 7.141 1.139 1.00 0.00 C ATOM 78 CD GLN A 6 8.732 7.348 1.825 1.00 0.00 C ATOM 79 OE1 GLN A 6 9.148 6.538 2.629 1.00 0.00 O ATOM 80 NE2 GLN A 6 9.441 8.405 1.537 1.00 0.00 N ATOM 0 H GLN A 6 5.258 7.254 0.415 1.00 0.00 H new ATOM 0 HA GLN A 6 6.488 6.838 -2.190 1.00 0.00 H new ATOM 0 HB2 GLN A 6 8.538 7.234 -0.683 1.00 0.00 H new ATOM 0 HB3 GLN A 6 7.313 8.480 -0.556 1.00 0.00 H new ATOM 0 HG2 GLN A 6 6.631 7.800 1.580 1.00 0.00 H new ATOM 0 HG3 GLN A 6 7.033 6.119 1.294 1.00 0.00 H new ATOM 0 HE21 GLN A 6 9.092 9.085 0.862 1.00 0.00 H new ATOM 0 HE22 GLN A 6 10.345 8.551 1.987 1.00 0.00 H new ATOM 89 N THR A 7 6.434 4.317 -0.194 1.00 0.00 N ATOM 90 CA THR A 7 6.813 2.878 -0.102 1.00 0.00 C ATOM 91 C THR A 7 5.563 2.002 -0.229 1.00 0.00 C ATOM 92 O THR A 7 4.451 2.492 -0.247 1.00 0.00 O ATOM 93 CB THR A 7 7.444 2.717 1.281 1.00 0.00 C ATOM 94 OG1 THR A 7 6.543 3.198 2.271 1.00 0.00 O ATOM 95 CG2 THR A 7 8.753 3.507 1.344 1.00 0.00 C ATOM 0 H THR A 7 5.741 4.627 0.487 1.00 0.00 H new ATOM 0 HA THR A 7 7.499 2.578 -0.894 1.00 0.00 H new ATOM 0 HB THR A 7 7.653 1.663 1.465 1.00 0.00 H new ATOM 0 HG1 THR A 7 7.021 3.791 2.888 1.00 0.00 H new ATOM 0 HG21 THR A 7 9.201 3.391 2.331 1.00 0.00 H new ATOM 0 HG22 THR A 7 9.441 3.132 0.587 1.00 0.00 H new ATOM 0 HG23 THR A 7 8.550 4.562 1.160 1.00 0.00 H new ATOM 103 N GLY A 8 5.733 0.712 -0.317 1.00 0.00 N ATOM 104 CA GLY A 8 4.550 -0.186 -0.442 1.00 0.00 C ATOM 105 C GLY A 8 3.885 -0.354 0.926 1.00 0.00 C ATOM 106 O GLY A 8 2.727 -0.707 1.025 1.00 0.00 O ATOM 0 H GLY A 8 6.638 0.241 -0.308 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.838 0.231 -1.155 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.858 -1.157 -0.830 1.00 0.00 H new ATOM 110 N ALA A 9 4.610 -0.104 1.982 1.00 0.00 N ATOM 111 CA ALA A 9 4.021 -0.250 3.345 1.00 0.00 C ATOM 112 C ALA A 9 3.103 0.934 3.657 1.00 0.00 C ATOM 113 O ALA A 9 2.276 0.873 4.546 1.00 0.00 O ATOM 114 CB ALA A 9 5.219 -0.259 4.294 1.00 0.00 C ATOM 0 H ALA A 9 5.585 0.195 1.961 1.00 0.00 H new ATOM 0 HA ALA A 9 3.417 -1.153 3.438 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.869 -0.364 5.321 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.873 -1.095 4.047 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.771 0.675 4.192 1.00 0.00 H new ATOM 120 N GLU A 10 3.245 2.013 2.940 1.00 0.00 N ATOM 121 CA GLU A 10 2.382 3.201 3.202 1.00 0.00 C ATOM 122 C GLU A 10 1.011 3.025 2.542 1.00 0.00 C ATOM 123 O GLU A 10 -0.012 3.297 3.137 1.00 0.00 O ATOM 124 CB GLU A 10 3.130 4.382 2.581 1.00 0.00 C ATOM 125 CG GLU A 10 4.355 4.720 3.433 1.00 0.00 C ATOM 126 CD GLU A 10 4.096 6.009 4.213 1.00 0.00 C ATOM 127 OE1 GLU A 10 3.245 5.990 5.088 1.00 0.00 O ATOM 128 OE2 GLU A 10 4.754 6.996 3.923 1.00 0.00 O ATOM 0 H GLU A 10 3.921 2.125 2.184 1.00 0.00 H new ATOM 0 HA GLU A 10 2.201 3.348 4.267 1.00 0.00 H new ATOM 0 HB2 GLU A 10 3.438 4.136 1.565 1.00 0.00 H new ATOM 0 HB3 GLU A 10 2.471 5.248 2.514 1.00 0.00 H new ATOM 0 HG2 GLU A 10 4.568 3.903 4.122 1.00 0.00 H new ATOM 0 HG3 GLU A 10 5.232 4.838 2.797 1.00 0.00 H new ATOM 135 N CYS A 11 0.981 2.575 1.316 1.00 0.00 N ATOM 136 CA CYS A 11 -0.328 2.387 0.624 1.00 0.00 C ATOM 137 C CYS A 11 -0.963 1.058 1.043 1.00 0.00 C ATOM 138 O CYS A 11 -2.147 0.843 0.873 1.00 0.00 O ATOM 139 CB CYS A 11 0.004 2.386 -0.871 1.00 0.00 C ATOM 140 SG CYS A 11 1.134 3.754 -1.243 1.00 0.00 S ATOM 0 H CYS A 11 1.804 2.330 0.765 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.044 3.170 0.876 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.461 1.437 -1.152 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.910 2.486 -1.457 1.00 0.00 H new ATOM 145 N TYR A 12 -0.187 0.165 1.596 1.00 0.00 N ATOM 146 CA TYR A 12 -0.748 -1.147 2.035 1.00 0.00 C ATOM 147 C TYR A 12 -2.070 -0.924 2.778 1.00 0.00 C ATOM 148 O TYR A 12 -2.958 -1.752 2.771 1.00 0.00 O ATOM 149 CB TYR A 12 0.323 -1.727 2.971 1.00 0.00 C ATOM 150 CG TYR A 12 -0.320 -2.434 4.148 1.00 0.00 C ATOM 151 CD1 TYR A 12 -0.712 -3.778 4.046 1.00 0.00 C ATOM 152 CD2 TYR A 12 -0.538 -1.731 5.338 1.00 0.00 C ATOM 153 CE1 TYR A 12 -1.323 -4.411 5.138 1.00 0.00 C ATOM 154 CE2 TYR A 12 -1.143 -2.365 6.427 1.00 0.00 C ATOM 155 CZ TYR A 12 -1.536 -3.702 6.329 1.00 0.00 C ATOM 156 OH TYR A 12 -2.142 -4.320 7.404 1.00 0.00 O ATOM 0 H TYR A 12 0.812 0.287 1.763 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.967 -1.818 1.205 1.00 0.00 H new ATOM 0 HB2 TYR A 12 0.954 -2.425 2.421 1.00 0.00 H new ATOM 0 HB3 TYR A 12 0.971 -0.927 3.330 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.543 -4.323 3.129 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -0.238 -0.696 5.415 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -1.629 -5.444 5.062 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -1.307 -1.821 7.345 1.00 0.00 H new ATOM 0 HH TYR A 12 -2.212 -3.687 8.149 1.00 0.00 H new ATOM 166 N SER A 13 -2.179 0.180 3.446 1.00 0.00 N ATOM 167 CA SER A 13 -3.418 0.468 4.226 1.00 0.00 C ATOM 168 C SER A 13 -4.626 0.699 3.306 1.00 0.00 C ATOM 169 O SER A 13 -5.735 0.324 3.630 1.00 0.00 O ATOM 170 CB SER A 13 -3.097 1.736 5.014 1.00 0.00 C ATOM 171 OG SER A 13 -3.896 1.773 6.189 1.00 0.00 O ATOM 0 H SER A 13 -1.462 0.905 3.490 1.00 0.00 H new ATOM 0 HA SER A 13 -3.688 -0.369 4.870 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.040 1.756 5.278 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.289 2.617 4.402 1.00 0.00 H new ATOM 0 HG SER A 13 -3.691 2.585 6.698 1.00 0.00 H new ATOM 177 N TRP A 14 -4.435 1.323 2.173 1.00 0.00 N ATOM 178 CA TRP A 14 -5.599 1.575 1.268 1.00 0.00 C ATOM 179 C TRP A 14 -6.066 0.276 0.605 1.00 0.00 C ATOM 180 O TRP A 14 -7.185 -0.155 0.790 1.00 0.00 O ATOM 181 CB TRP A 14 -5.083 2.554 0.214 1.00 0.00 C ATOM 182 CG TRP A 14 -6.120 2.730 -0.849 1.00 0.00 C ATOM 183 CD1 TRP A 14 -7.125 3.636 -0.813 1.00 0.00 C ATOM 184 CD2 TRP A 14 -6.274 1.999 -2.100 1.00 0.00 C ATOM 185 NE1 TRP A 14 -7.885 3.507 -1.962 1.00 0.00 N ATOM 186 CE2 TRP A 14 -7.399 2.512 -2.787 1.00 0.00 C ATOM 187 CE3 TRP A 14 -5.552 0.951 -2.699 1.00 0.00 C ATOM 188 CZ2 TRP A 14 -7.794 2.003 -4.024 1.00 0.00 C ATOM 189 CZ3 TRP A 14 -5.947 0.436 -3.944 1.00 0.00 C ATOM 190 CH2 TRP A 14 -7.066 0.962 -4.606 1.00 0.00 C ATOM 0 H TRP A 14 -3.535 1.666 1.837 1.00 0.00 H new ATOM 0 HA TRP A 14 -6.455 1.972 1.814 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -4.852 3.514 0.675 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -4.157 2.180 -0.224 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -7.304 4.344 -0.017 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -8.704 4.077 -2.174 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -4.688 0.540 -2.198 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -8.657 2.411 -4.529 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -5.386 -0.370 -4.394 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -7.365 0.563 -5.564 1.00 0.00 H new ATOM 201 N CYS A 15 -5.223 -0.351 -0.163 1.00 0.00 N ATOM 202 CA CYS A 15 -5.628 -1.625 -0.835 1.00 0.00 C ATOM 203 C CYS A 15 -6.426 -2.507 0.132 1.00 0.00 C ATOM 204 O CYS A 15 -7.434 -3.080 -0.226 1.00 0.00 O ATOM 205 CB CYS A 15 -4.316 -2.315 -1.234 1.00 0.00 C ATOM 206 SG CYS A 15 -3.095 -2.124 0.091 1.00 0.00 S ATOM 0 H CYS A 15 -4.271 -0.041 -0.358 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.266 -1.442 -1.700 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.495 -3.373 -1.427 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.934 -1.883 -2.159 1.00 0.00 H new ATOM 211 N ILE A 16 -5.984 -2.616 1.353 1.00 0.00 N ATOM 212 CA ILE A 16 -6.717 -3.459 2.343 1.00 0.00 C ATOM 213 C ILE A 16 -7.924 -2.699 2.902 1.00 0.00 C ATOM 214 O ILE A 16 -8.811 -3.275 3.500 1.00 0.00 O ATOM 215 CB ILE A 16 -5.701 -3.749 3.445 1.00 0.00 C ATOM 216 CG1 ILE A 16 -4.484 -4.450 2.819 1.00 0.00 C ATOM 217 CG2 ILE A 16 -6.354 -4.645 4.504 1.00 0.00 C ATOM 218 CD1 ILE A 16 -3.800 -5.359 3.842 1.00 0.00 C ATOM 0 H ILE A 16 -5.146 -2.158 1.711 1.00 0.00 H new ATOM 0 HA ILE A 16 -7.105 -4.375 1.898 1.00 0.00 H new ATOM 0 HB ILE A 16 -5.375 -2.824 3.921 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -4.800 -5.037 1.957 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -3.776 -3.705 2.456 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -5.635 -4.857 5.295 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -7.220 -4.136 4.928 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -6.673 -5.580 4.043 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -2.941 -5.846 3.379 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -3.465 -4.764 4.692 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -4.505 -6.116 4.185 1.00 0.00 H new ATOM 230 N LYS A 17 -7.958 -1.409 2.716 1.00 0.00 N ATOM 231 CA LYS A 17 -9.097 -0.600 3.236 1.00 0.00 C ATOM 232 C LYS A 17 -10.441 -1.185 2.788 1.00 0.00 C ATOM 233 O LYS A 17 -11.475 -0.861 3.338 1.00 0.00 O ATOM 234 CB LYS A 17 -8.895 0.789 2.636 1.00 0.00 C ATOM 235 CG LYS A 17 -10.029 1.709 3.083 1.00 0.00 C ATOM 236 CD LYS A 17 -9.471 3.105 3.369 1.00 0.00 C ATOM 237 CE LYS A 17 -10.121 3.667 4.636 1.00 0.00 C ATOM 238 NZ LYS A 17 -9.420 2.991 5.762 1.00 0.00 N ATOM 0 H LYS A 17 -7.241 -0.876 2.223 1.00 0.00 H new ATOM 0 HA LYS A 17 -9.118 -0.585 4.326 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -7.935 1.197 2.953 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.871 0.726 1.548 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -10.794 1.763 2.309 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -10.507 1.307 3.976 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -8.389 3.057 3.494 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -9.666 3.766 2.524 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -10.005 4.749 4.692 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -11.191 3.460 4.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -10.121 2.597 6.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -8.825 2.223 5.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -8.823 3.680 6.263 1.00 0.00 H new ATOM 252 N GLN A 18 -10.450 -2.038 1.797 1.00 0.00 N ATOM 253 CA GLN A 18 -11.747 -2.613 1.344 1.00 0.00 C ATOM 254 C GLN A 18 -12.093 -3.842 2.182 1.00 0.00 C ATOM 255 O GLN A 18 -12.949 -4.625 1.822 1.00 0.00 O ATOM 256 CB GLN A 18 -11.528 -3.000 -0.121 1.00 0.00 C ATOM 257 CG GLN A 18 -10.963 -1.803 -0.889 1.00 0.00 C ATOM 258 CD GLN A 18 -12.109 -0.896 -1.344 1.00 0.00 C ATOM 259 OE1 GLN A 18 -13.190 -1.366 -1.637 1.00 0.00 O ATOM 260 NE2 GLN A 18 -11.917 0.393 -1.418 1.00 0.00 N ATOM 0 H GLN A 18 -9.625 -2.357 1.288 1.00 0.00 H new ATOM 0 HA GLN A 18 -12.572 -1.909 1.453 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -10.841 -3.844 -0.186 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -12.469 -3.320 -0.568 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -10.274 -1.245 -0.256 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -10.394 -2.148 -1.753 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -11.009 0.788 -1.172 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -12.675 1.005 -1.722 1.00 0.00 H new ATOM 269 N ASP A 19 -11.426 -4.015 3.297 1.00 0.00 N ATOM 270 CA ASP A 19 -11.701 -5.194 4.169 1.00 0.00 C ATOM 271 C ASP A 19 -11.976 -6.426 3.306 1.00 0.00 C ATOM 272 O ASP A 19 -13.098 -6.877 3.187 1.00 0.00 O ATOM 273 CB ASP A 19 -12.937 -4.812 4.989 1.00 0.00 C ATOM 274 CG ASP A 19 -14.158 -4.706 4.072 1.00 0.00 C ATOM 275 OD1 ASP A 19 -14.322 -3.666 3.454 1.00 0.00 O ATOM 276 OD2 ASP A 19 -14.910 -5.663 4.006 1.00 0.00 O ATOM 0 H ASP A 19 -10.700 -3.386 3.640 1.00 0.00 H new ATOM 0 HA ASP A 19 -10.857 -5.440 4.814 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -13.116 -5.559 5.763 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -12.768 -3.862 5.496 1.00 0.00 H new ATOM 281 N LEU A 20 -10.960 -6.969 2.694 1.00 0.00 N ATOM 282 CA LEU A 20 -11.178 -8.164 1.833 1.00 0.00 C ATOM 283 C LEU A 20 -10.103 -9.228 2.081 1.00 0.00 C ATOM 284 O LEU A 20 -10.332 -10.402 1.865 1.00 0.00 O ATOM 285 CB LEU A 20 -11.143 -7.645 0.385 1.00 0.00 C ATOM 286 CG LEU A 20 -9.787 -7.009 0.047 1.00 0.00 C ATOM 287 CD1 LEU A 20 -9.696 -6.805 -1.466 1.00 0.00 C ATOM 288 CD2 LEU A 20 -9.661 -5.649 0.736 1.00 0.00 C ATOM 0 H LEU A 20 -9.996 -6.640 2.752 1.00 0.00 H new ATOM 0 HA LEU A 20 -12.128 -8.651 2.052 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -11.341 -8.468 -0.302 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -11.936 -6.911 0.241 1.00 0.00 H new ATOM 0 HG LEU A 20 -8.987 -7.665 0.391 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -8.736 -6.354 -1.715 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -9.786 -7.768 -1.969 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -10.502 -6.148 -1.794 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -8.696 -5.205 0.491 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -10.460 -4.992 0.393 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -9.736 -5.780 1.816 1.00 0.00 H new ATOM 300 N SER A 21 -8.942 -8.843 2.546 1.00 0.00 N ATOM 301 CA SER A 21 -7.876 -9.859 2.816 1.00 0.00 C ATOM 302 C SER A 21 -6.523 -9.183 3.054 1.00 0.00 C ATOM 303 O SER A 21 -6.273 -8.088 2.590 1.00 0.00 O ATOM 304 CB SER A 21 -7.815 -10.724 1.556 1.00 0.00 C ATOM 305 OG SER A 21 -6.484 -11.185 1.366 1.00 0.00 O ATOM 0 H SER A 21 -8.686 -7.877 2.750 1.00 0.00 H new ATOM 0 HA SER A 21 -8.099 -10.443 3.709 1.00 0.00 H new ATOM 0 HB2 SER A 21 -8.495 -11.571 1.649 1.00 0.00 H new ATOM 0 HB3 SER A 21 -8.140 -10.148 0.690 1.00 0.00 H new ATOM 0 HG SER A 21 -6.442 -11.741 0.560 1.00 0.00 H new ATOM 311 N LYS A 22 -5.641 -9.840 3.760 1.00 0.00 N ATOM 312 CA LYS A 22 -4.293 -9.251 4.009 1.00 0.00 C ATOM 313 C LYS A 22 -3.387 -9.598 2.832 1.00 0.00 C ATOM 314 O LYS A 22 -2.555 -8.815 2.418 1.00 0.00 O ATOM 315 CB LYS A 22 -3.788 -9.909 5.297 1.00 0.00 C ATOM 316 CG LYS A 22 -4.932 -10.010 6.309 1.00 0.00 C ATOM 317 CD LYS A 22 -4.379 -9.842 7.728 1.00 0.00 C ATOM 318 CE LYS A 22 -5.190 -8.775 8.470 1.00 0.00 C ATOM 319 NZ LYS A 22 -4.656 -7.475 7.980 1.00 0.00 N ATOM 0 H LYS A 22 -5.796 -10.759 4.175 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.314 -8.166 4.110 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -3.394 -10.902 5.079 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -2.969 -9.326 5.717 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -5.679 -9.243 6.106 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -5.431 -10.974 6.214 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.429 -10.790 8.264 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -3.329 -9.553 7.689 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -6.255 -8.870 8.257 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.071 -8.869 9.549 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -5.127 -6.695 8.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -3.632 -7.431 8.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.835 -7.389 6.959 1.00 0.00 H new ATOM 333 N ASP A 23 -3.571 -10.760 2.269 1.00 0.00 N ATOM 334 CA ASP A 23 -2.756 -11.158 1.094 1.00 0.00 C ATOM 335 C ASP A 23 -3.269 -10.384 -0.119 1.00 0.00 C ATOM 336 O ASP A 23 -2.578 -10.193 -1.099 1.00 0.00 O ATOM 337 CB ASP A 23 -2.996 -12.661 0.925 1.00 0.00 C ATOM 338 CG ASP A 23 -1.695 -13.419 1.195 1.00 0.00 C ATOM 339 OD1 ASP A 23 -0.644 -12.882 0.884 1.00 0.00 O ATOM 340 OD2 ASP A 23 -1.771 -14.523 1.708 1.00 0.00 O ATOM 0 H ASP A 23 -4.255 -11.452 2.576 1.00 0.00 H new ATOM 0 HA ASP A 23 -1.693 -10.947 1.209 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -3.773 -12.995 1.612 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -3.350 -12.872 -0.084 1.00 0.00 H new ATOM 345 N TRP A 24 -4.489 -9.927 -0.034 1.00 0.00 N ATOM 346 CA TRP A 24 -5.091 -9.144 -1.144 1.00 0.00 C ATOM 347 C TRP A 24 -4.142 -8.015 -1.558 1.00 0.00 C ATOM 348 O TRP A 24 -3.835 -7.838 -2.721 1.00 0.00 O ATOM 349 CB TRP A 24 -6.389 -8.579 -0.539 1.00 0.00 C ATOM 350 CG TRP A 24 -6.737 -7.273 -1.185 1.00 0.00 C ATOM 351 CD1 TRP A 24 -7.084 -6.139 -0.533 1.00 0.00 C ATOM 352 CD2 TRP A 24 -6.763 -6.957 -2.599 1.00 0.00 C ATOM 353 NE1 TRP A 24 -7.325 -5.147 -1.468 1.00 0.00 N ATOM 354 CE2 TRP A 24 -7.138 -5.605 -2.758 1.00 0.00 C ATOM 355 CE3 TRP A 24 -6.499 -7.714 -3.743 1.00 0.00 C ATOM 356 CZ2 TRP A 24 -7.246 -5.022 -4.022 1.00 0.00 C ATOM 357 CZ3 TRP A 24 -6.603 -7.137 -5.019 1.00 0.00 C ATOM 358 CH2 TRP A 24 -6.977 -5.792 -5.158 1.00 0.00 C ATOM 0 H TRP A 24 -5.100 -10.067 0.770 1.00 0.00 H new ATOM 0 HA TRP A 24 -5.278 -9.738 -2.039 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -7.203 -9.290 -0.679 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -6.268 -8.440 0.535 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -7.160 -6.027 0.538 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -7.606 -4.195 -1.233 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -6.213 -8.751 -3.645 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -7.535 -3.986 -4.122 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -6.394 -7.731 -5.897 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -7.057 -5.352 -6.141 1.00 0.00 H new ATOM 369 N CYS A 25 -3.689 -7.246 -0.611 1.00 0.00 N ATOM 370 CA CYS A 25 -2.775 -6.115 -0.940 1.00 0.00 C ATOM 371 C CYS A 25 -1.330 -6.597 -1.059 1.00 0.00 C ATOM 372 O CYS A 25 -0.556 -6.074 -1.835 1.00 0.00 O ATOM 373 CB CYS A 25 -2.899 -5.138 0.225 1.00 0.00 C ATOM 374 SG CYS A 25 -1.854 -3.702 -0.113 1.00 0.00 S ATOM 0 H CYS A 25 -3.911 -7.350 0.379 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.040 -5.659 -1.894 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -3.937 -4.829 0.351 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.594 -5.618 1.155 1.00 0.00 H new ATOM 379 N CYS A 26 -0.953 -7.578 -0.288 1.00 0.00 N ATOM 380 CA CYS A 26 0.453 -8.069 -0.360 1.00 0.00 C ATOM 381 C CYS A 26 0.896 -8.188 -1.821 1.00 0.00 C ATOM 382 O CYS A 26 1.990 -7.803 -2.183 1.00 0.00 O ATOM 383 CB CYS A 26 0.423 -9.444 0.305 1.00 0.00 C ATOM 384 SG CYS A 26 1.310 -9.374 1.883 1.00 0.00 S ATOM 0 H CYS A 26 -1.551 -8.058 0.384 1.00 0.00 H new ATOM 0 HA CYS A 26 1.154 -7.394 0.130 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.608 -9.758 0.469 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.881 -10.186 -0.349 1.00 0.00 H new ATOM 389 N ASP A 27 0.050 -8.712 -2.667 1.00 0.00 N ATOM 390 CA ASP A 27 0.417 -8.850 -4.106 1.00 0.00 C ATOM 391 C ASP A 27 0.086 -7.560 -4.864 1.00 0.00 C ATOM 392 O ASP A 27 0.644 -7.277 -5.906 1.00 0.00 O ATOM 393 CB ASP A 27 -0.439 -10.008 -4.621 1.00 0.00 C ATOM 394 CG ASP A 27 -0.246 -11.226 -3.717 1.00 0.00 C ATOM 395 OD1 ASP A 27 -0.604 -11.139 -2.555 1.00 0.00 O ATOM 396 OD2 ASP A 27 0.257 -12.226 -4.203 1.00 0.00 O ATOM 0 H ASP A 27 -0.881 -9.051 -2.423 1.00 0.00 H new ATOM 0 HA ASP A 27 1.482 -9.035 -4.245 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -1.490 -9.718 -4.639 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -0.159 -10.254 -5.645 1.00 0.00 H new ATOM 401 N PHE A 28 -0.824 -6.779 -4.349 1.00 0.00 N ATOM 402 CA PHE A 28 -1.204 -5.510 -5.037 1.00 0.00 C ATOM 403 C PHE A 28 -0.018 -4.540 -5.077 1.00 0.00 C ATOM 404 O PHE A 28 0.304 -3.983 -6.108 1.00 0.00 O ATOM 405 CB PHE A 28 -2.340 -4.936 -4.191 1.00 0.00 C ATOM 406 CG PHE A 28 -2.797 -3.623 -4.781 1.00 0.00 C ATOM 407 CD1 PHE A 28 -3.761 -3.608 -5.797 1.00 0.00 C ATOM 408 CD2 PHE A 28 -2.258 -2.421 -4.309 1.00 0.00 C ATOM 409 CE1 PHE A 28 -4.185 -2.389 -6.342 1.00 0.00 C ATOM 410 CE2 PHE A 28 -2.681 -1.203 -4.853 1.00 0.00 C ATOM 411 CZ PHE A 28 -3.645 -1.187 -5.869 1.00 0.00 C ATOM 0 H PHE A 28 -1.323 -6.965 -3.479 1.00 0.00 H new ATOM 0 HA PHE A 28 -1.503 -5.676 -6.072 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -3.172 -5.639 -4.155 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -2.004 -4.788 -3.165 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -4.177 -4.536 -6.160 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -1.515 -2.433 -3.525 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -4.928 -2.377 -7.126 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -2.264 -0.275 -4.489 1.00 0.00 H new ATOM 0 HZ PHE A 28 -3.972 -0.247 -6.288 1.00 0.00 H new ATOM 421 N VAL A 29 0.628 -4.325 -3.963 1.00 0.00 N ATOM 422 CA VAL A 29 1.785 -3.382 -3.939 1.00 0.00 C ATOM 423 C VAL A 29 3.016 -4.019 -4.597 1.00 0.00 C ATOM 424 O VAL A 29 3.862 -3.338 -5.139 1.00 0.00 O ATOM 425 CB VAL A 29 2.051 -3.114 -2.456 1.00 0.00 C ATOM 426 CG1 VAL A 29 0.741 -2.763 -1.748 1.00 0.00 C ATOM 427 CG2 VAL A 29 2.657 -4.364 -1.815 1.00 0.00 C ATOM 0 H VAL A 29 0.405 -4.761 -3.068 1.00 0.00 H new ATOM 0 HA VAL A 29 1.574 -2.466 -4.490 1.00 0.00 H new ATOM 0 HB VAL A 29 2.745 -2.279 -2.360 1.00 0.00 H new ATOM 0 HG11 VAL A 29 0.937 -2.573 -0.693 1.00 0.00 H new ATOM 0 HG12 VAL A 29 0.309 -1.871 -2.203 1.00 0.00 H new ATOM 0 HG13 VAL A 29 0.042 -3.594 -1.843 1.00 0.00 H new ATOM 0 HG21 VAL A 29 2.847 -4.175 -0.758 1.00 0.00 H new ATOM 0 HG22 VAL A 29 1.962 -5.198 -1.915 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.594 -4.611 -2.314 1.00 0.00 H new ATOM 437 N LYS A 30 3.125 -5.318 -4.546 1.00 0.00 N ATOM 438 CA LYS A 30 4.302 -5.995 -5.160 1.00 0.00 C ATOM 439 C LYS A 30 4.239 -5.895 -6.692 1.00 0.00 C ATOM 440 O LYS A 30 5.240 -6.020 -7.371 1.00 0.00 O ATOM 441 CB LYS A 30 4.190 -7.449 -4.673 1.00 0.00 C ATOM 442 CG LYS A 30 4.695 -8.428 -5.741 1.00 0.00 C ATOM 443 CD LYS A 30 4.364 -9.857 -5.310 1.00 0.00 C ATOM 444 CE LYS A 30 4.635 -10.819 -6.469 1.00 0.00 C ATOM 445 NZ LYS A 30 3.289 -11.221 -6.961 1.00 0.00 N ATOM 0 H LYS A 30 2.448 -5.941 -4.105 1.00 0.00 H new ATOM 0 HA LYS A 30 5.254 -5.546 -4.877 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.768 -7.575 -3.757 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.152 -7.675 -4.429 1.00 0.00 H new ATOM 0 HG2 LYS A 30 4.230 -8.208 -6.702 1.00 0.00 H new ATOM 0 HG3 LYS A 30 5.771 -8.316 -5.875 1.00 0.00 H new ATOM 0 HD2 LYS A 30 4.966 -10.135 -4.445 1.00 0.00 H new ATOM 0 HD3 LYS A 30 3.319 -9.923 -5.006 1.00 0.00 H new ATOM 0 HE2 LYS A 30 5.214 -10.335 -7.256 1.00 0.00 H new ATOM 0 HE3 LYS A 30 5.208 -11.685 -6.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 3.394 -11.882 -7.757 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 2.763 -11.685 -6.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 2.769 -10.378 -7.277 1.00 0.00 H new ATOM 459 N ASP A 31 3.075 -5.682 -7.239 1.00 0.00 N ATOM 460 CA ASP A 31 2.956 -5.589 -8.724 1.00 0.00 C ATOM 461 C ASP A 31 3.335 -4.187 -9.220 1.00 0.00 C ATOM 462 O ASP A 31 3.629 -3.994 -10.382 1.00 0.00 O ATOM 463 CB ASP A 31 1.485 -5.882 -9.021 1.00 0.00 C ATOM 464 CG ASP A 31 1.280 -7.394 -9.142 1.00 0.00 C ATOM 465 OD1 ASP A 31 2.190 -8.061 -9.607 1.00 0.00 O ATOM 466 OD2 ASP A 31 0.217 -7.859 -8.766 1.00 0.00 O ATOM 0 H ASP A 31 2.201 -5.568 -6.725 1.00 0.00 H new ATOM 0 HA ASP A 31 3.627 -6.285 -9.228 1.00 0.00 H new ATOM 0 HB2 ASP A 31 0.856 -5.481 -8.226 1.00 0.00 H new ATOM 0 HB3 ASP A 31 1.184 -5.388 -9.945 1.00 0.00 H new ATOM 471 N ILE A 32 3.328 -3.207 -8.356 1.00 0.00 N ATOM 472 CA ILE A 32 3.686 -1.827 -8.801 1.00 0.00 C ATOM 473 C ILE A 32 5.162 -1.534 -8.518 1.00 0.00 C ATOM 474 O ILE A 32 5.533 -0.419 -8.212 1.00 0.00 O ATOM 475 CB ILE A 32 2.787 -0.892 -7.988 1.00 0.00 C ATOM 476 CG1 ILE A 32 2.905 -1.231 -6.500 1.00 0.00 C ATOM 477 CG2 ILE A 32 1.333 -1.064 -8.432 1.00 0.00 C ATOM 478 CD1 ILE A 32 2.385 -0.058 -5.667 1.00 0.00 C ATOM 0 H ILE A 32 3.092 -3.300 -7.368 1.00 0.00 H new ATOM 0 HA ILE A 32 3.541 -1.698 -9.874 1.00 0.00 H new ATOM 0 HB ILE A 32 3.099 0.139 -8.153 1.00 0.00 H new ATOM 0 HG12 ILE A 32 2.334 -2.132 -6.275 1.00 0.00 H new ATOM 0 HG13 ILE A 32 3.944 -1.440 -6.245 1.00 0.00 H new ATOM 0 HG21 ILE A 32 0.694 -0.398 -7.852 1.00 0.00 H new ATOM 0 HG22 ILE A 32 1.245 -0.821 -9.491 1.00 0.00 H new ATOM 0 HG23 ILE A 32 1.023 -2.096 -8.270 1.00 0.00 H new ATOM 0 HD11 ILE A 32 2.469 -0.299 -4.607 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.975 0.832 -5.884 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.340 0.129 -5.915 1.00 0.00 H new ATOM 490 N ARG A 33 6.007 -2.524 -8.625 1.00 0.00 N ATOM 491 CA ARG A 33 7.460 -2.300 -8.369 1.00 0.00 C ATOM 492 C ARG A 33 7.678 -1.731 -6.964 1.00 0.00 C ATOM 493 O ARG A 33 8.300 -0.701 -6.792 1.00 0.00 O ATOM 494 CB ARG A 33 7.900 -1.291 -9.432 1.00 0.00 C ATOM 495 CG ARG A 33 8.025 -1.992 -10.786 1.00 0.00 C ATOM 496 CD ARG A 33 8.094 -0.942 -11.897 1.00 0.00 C ATOM 497 NE ARG A 33 7.442 -1.582 -13.073 1.00 0.00 N ATOM 498 CZ ARG A 33 8.091 -2.467 -13.783 1.00 0.00 C ATOM 499 NH1 ARG A 33 9.314 -2.797 -13.463 1.00 0.00 N ATOM 500 NH2 ARG A 33 7.517 -3.023 -14.814 1.00 0.00 N ATOM 0 H ARG A 33 5.754 -3.479 -8.879 1.00 0.00 H new ATOM 0 HA ARG A 33 8.032 -3.226 -8.423 1.00 0.00 H new ATOM 0 HB2 ARG A 33 7.177 -0.478 -9.498 1.00 0.00 H new ATOM 0 HB3 ARG A 33 8.855 -0.846 -9.152 1.00 0.00 H new ATOM 0 HG2 ARG A 33 8.919 -2.616 -10.804 1.00 0.00 H new ATOM 0 HG3 ARG A 33 7.172 -2.652 -10.946 1.00 0.00 H new ATOM 0 HD2 ARG A 33 7.577 -0.027 -11.608 1.00 0.00 H new ATOM 0 HD3 ARG A 33 9.126 -0.668 -12.118 1.00 0.00 H new ATOM 0 HE ARG A 33 6.487 -1.329 -13.325 1.00 0.00 H new ATOM 0 HH11 ARG A 33 9.765 -2.364 -12.657 1.00 0.00 H new ATOM 0 HH12 ARG A 33 9.818 -3.488 -14.019 1.00 0.00 H new ATOM 0 HH21 ARG A 33 6.562 -2.767 -15.066 1.00 0.00 H new ATOM 0 HH22 ARG A 33 8.023 -3.714 -15.368 1.00 0.00 H new ATOM 514 N MET A 34 7.177 -2.395 -5.956 1.00 0.00 N ATOM 515 CA MET A 34 7.365 -1.892 -4.564 1.00 0.00 C ATOM 516 C MET A 34 7.745 -3.048 -3.634 1.00 0.00 C ATOM 517 O MET A 34 7.909 -4.173 -4.062 1.00 0.00 O ATOM 518 CB MET A 34 6.011 -1.304 -4.165 1.00 0.00 C ATOM 519 CG MET A 34 5.638 -0.176 -5.128 1.00 0.00 C ATOM 520 SD MET A 34 6.827 1.178 -4.960 1.00 0.00 S ATOM 521 CE MET A 34 6.421 1.623 -3.253 1.00 0.00 C ATOM 0 H MET A 34 6.647 -3.263 -6.036 1.00 0.00 H new ATOM 0 HA MET A 34 8.163 -1.153 -4.496 1.00 0.00 H new ATOM 0 HB2 MET A 34 5.246 -2.080 -4.184 1.00 0.00 H new ATOM 0 HB3 MET A 34 6.054 -0.925 -3.144 1.00 0.00 H new ATOM 0 HG2 MET A 34 5.634 -0.545 -6.154 1.00 0.00 H new ATOM 0 HG3 MET A 34 4.631 0.181 -4.914 1.00 0.00 H new ATOM 0 HE1 MET A 34 6.549 2.697 -3.117 1.00 0.00 H new ATOM 0 HE2 MET A 34 5.387 1.351 -3.042 1.00 0.00 H new ATOM 0 HE3 MET A 34 7.083 1.089 -2.571 1.00 0.00 H new ATOM 531 N ASN A 35 7.884 -2.781 -2.365 1.00 0.00 N ATOM 532 CA ASN A 35 8.252 -3.868 -1.413 1.00 0.00 C ATOM 533 C ASN A 35 7.179 -4.003 -0.329 1.00 0.00 C ATOM 534 O ASN A 35 7.065 -3.159 0.538 1.00 0.00 O ATOM 535 CB ASN A 35 9.578 -3.426 -0.800 1.00 0.00 C ATOM 536 CG ASN A 35 9.404 -2.054 -0.149 1.00 0.00 C ATOM 537 OD1 ASN A 35 9.391 -1.045 -0.826 1.00 0.00 O ATOM 538 ND2 ASN A 35 9.265 -1.973 1.146 1.00 0.00 N ATOM 0 H ASN A 35 7.759 -1.859 -1.946 1.00 0.00 H new ATOM 0 HA ASN A 35 8.334 -4.838 -1.904 1.00 0.00 H new ATOM 0 HB2 ASN A 35 9.909 -4.153 -0.059 1.00 0.00 H new ATOM 0 HB3 ASN A 35 10.350 -3.381 -1.569 1.00 0.00 H new ATOM 0 HD21 ASN A 35 9.145 -1.063 1.590 1.00 0.00 H new ATOM 0 HD22 ASN A 35 9.276 -2.820 1.714 1.00 0.00 H new ATOM 545 N PRO A 36 6.429 -5.065 -0.417 1.00 0.00 N ATOM 546 CA PRO A 36 5.351 -5.321 0.568 1.00 0.00 C ATOM 547 C PRO A 36 5.937 -5.752 1.912 1.00 0.00 C ATOM 548 O PRO A 36 6.973 -6.385 1.966 1.00 0.00 O ATOM 549 CB PRO A 36 4.557 -6.461 -0.054 1.00 0.00 C ATOM 550 CG PRO A 36 5.521 -7.156 -0.963 1.00 0.00 C ATOM 551 CD PRO A 36 6.511 -6.120 -1.433 1.00 0.00 C ATOM 0 HA PRO A 36 4.745 -4.437 0.767 1.00 0.00 H new ATOM 0 HB2 PRO A 36 4.176 -7.139 0.710 1.00 0.00 H new ATOM 0 HB3 PRO A 36 3.695 -6.086 -0.606 1.00 0.00 H new ATOM 0 HG2 PRO A 36 6.030 -7.965 -0.439 1.00 0.00 H new ATOM 0 HG3 PRO A 36 4.999 -7.602 -1.809 1.00 0.00 H new ATOM 0 HD2 PRO A 36 7.518 -6.532 -1.501 1.00 0.00 H new ATOM 0 HD3 PRO A 36 6.254 -5.742 -2.423 1.00 0.00 H new ATOM 559 N PRO A 37 5.243 -5.399 2.956 1.00 0.00 N ATOM 560 CA PRO A 37 5.689 -5.758 4.317 1.00 0.00 C ATOM 561 C PRO A 37 5.399 -7.235 4.601 1.00 0.00 C ATOM 562 O PRO A 37 4.387 -7.768 4.190 1.00 0.00 O ATOM 563 CB PRO A 37 4.856 -4.854 5.220 1.00 0.00 C ATOM 564 CG PRO A 37 3.629 -4.529 4.425 1.00 0.00 C ATOM 565 CD PRO A 37 3.992 -4.635 2.965 1.00 0.00 C ATOM 0 HA PRO A 37 6.761 -5.625 4.466 1.00 0.00 H new ATOM 0 HB2 PRO A 37 4.599 -5.357 6.152 1.00 0.00 H new ATOM 0 HB3 PRO A 37 5.404 -3.950 5.486 1.00 0.00 H new ATOM 0 HG2 PRO A 37 2.820 -5.218 4.670 1.00 0.00 H new ATOM 0 HG3 PRO A 37 3.275 -3.525 4.660 1.00 0.00 H new ATOM 0 HD2 PRO A 37 3.212 -5.143 2.397 1.00 0.00 H new ATOM 0 HD3 PRO A 37 4.124 -3.651 2.516 1.00 0.00 H new ATOM 573 N ALA A 38 6.278 -7.898 5.300 1.00 0.00 N ATOM 574 CA ALA A 38 6.055 -9.339 5.612 1.00 0.00 C ATOM 575 C ALA A 38 5.234 -9.483 6.896 1.00 0.00 C ATOM 576 O ALA A 38 5.288 -10.492 7.568 1.00 0.00 O ATOM 577 CB ALA A 38 7.455 -9.922 5.804 1.00 0.00 C ATOM 0 H ALA A 38 7.143 -7.504 5.670 1.00 0.00 H new ATOM 0 HA ALA A 38 5.503 -9.851 4.824 1.00 0.00 H new ATOM 0 HB1 ALA A 38 7.378 -10.984 6.038 1.00 0.00 H new ATOM 0 HB2 ALA A 38 8.032 -9.793 4.888 1.00 0.00 H new ATOM 0 HB3 ALA A 38 7.955 -9.405 6.623 1.00 0.00 H new ATOM 583 N ASP A 39 4.474 -8.479 7.241 1.00 0.00 N ATOM 584 CA ASP A 39 3.652 -8.561 8.483 1.00 0.00 C ATOM 585 C ASP A 39 2.269 -9.136 8.166 1.00 0.00 C ATOM 586 O ASP A 39 1.785 -10.018 8.847 1.00 0.00 O ATOM 587 CB ASP A 39 3.534 -7.118 8.974 1.00 0.00 C ATOM 588 CG ASP A 39 4.929 -6.567 9.273 1.00 0.00 C ATOM 589 OD1 ASP A 39 5.821 -6.799 8.473 1.00 0.00 O ATOM 590 OD2 ASP A 39 5.083 -5.922 10.298 1.00 0.00 O ATOM 0 H ASP A 39 4.387 -7.608 6.718 1.00 0.00 H new ATOM 0 HA ASP A 39 4.101 -9.212 9.233 1.00 0.00 H new ATOM 0 HB2 ASP A 39 3.043 -6.504 8.219 1.00 0.00 H new ATOM 0 HB3 ASP A 39 2.915 -7.077 9.870 1.00 0.00 H new ATOM 595 N LYS A 40 1.628 -8.646 7.140 1.00 0.00 N ATOM 596 CA LYS A 40 0.276 -9.172 6.789 1.00 0.00 C ATOM 597 C LYS A 40 0.379 -10.181 5.644 1.00 0.00 C ATOM 598 O LYS A 40 -0.591 -10.469 4.971 1.00 0.00 O ATOM 599 CB LYS A 40 -0.534 -7.951 6.351 1.00 0.00 C ATOM 600 CG LYS A 40 -0.266 -6.784 7.302 1.00 0.00 C ATOM 601 CD LYS A 40 -0.347 -7.273 8.750 1.00 0.00 C ATOM 602 CE LYS A 40 -1.133 -6.262 9.587 1.00 0.00 C ATOM 603 NZ LYS A 40 -0.109 -5.312 10.105 1.00 0.00 N ATOM 0 H LYS A 40 1.979 -7.907 6.531 1.00 0.00 H new ATOM 0 HA LYS A 40 -0.190 -9.688 7.629 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -0.265 -7.671 5.332 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -1.597 -8.191 6.346 1.00 0.00 H new ATOM 0 HG2 LYS A 40 0.719 -6.360 7.105 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -0.994 -5.990 7.134 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -0.832 -8.248 8.789 1.00 0.00 H new ATOM 0 HD3 LYS A 40 0.655 -7.399 9.159 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -1.880 -5.747 8.984 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -1.664 -6.753 10.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -0.572 -4.587 10.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 0.585 -5.830 10.681 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 0.376 -4.855 9.307 1.00 0.00 H new ATOM 617 N CYS A 41 1.543 -10.721 5.417 1.00 0.00 N ATOM 618 CA CYS A 41 1.698 -11.712 4.314 1.00 0.00 C ATOM 619 C CYS A 41 1.872 -13.121 4.893 1.00 0.00 C ATOM 620 O CYS A 41 2.978 -13.592 5.059 1.00 0.00 O ATOM 621 CB CYS A 41 2.958 -11.278 3.565 1.00 0.00 C ATOM 622 SG CYS A 41 2.548 -10.970 1.828 1.00 0.00 S ATOM 0 H CYS A 41 2.392 -10.521 5.945 1.00 0.00 H new ATOM 0 HA CYS A 41 0.827 -11.743 3.659 1.00 0.00 H new ATOM 0 HB2 CYS A 41 3.372 -10.377 4.018 1.00 0.00 H new ATOM 0 HB3 CYS A 41 3.723 -12.051 3.638 1.00 0.00 H new ATOM 627 N PRO A 42 0.759 -13.742 5.181 1.00 0.00 N ATOM 628 CA PRO A 42 0.772 -15.114 5.748 1.00 0.00 C ATOM 629 C PRO A 42 1.177 -16.133 4.679 1.00 0.00 C ATOM 630 O PRO A 42 2.032 -16.969 4.895 1.00 0.00 O ATOM 631 CB PRO A 42 -0.674 -15.333 6.185 1.00 0.00 C ATOM 632 CG PRO A 42 -1.482 -14.412 5.328 1.00 0.00 C ATOM 633 CD PRO A 42 -0.605 -13.230 5.006 1.00 0.00 C ATOM 0 HA PRO A 42 1.484 -15.233 6.565 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -0.976 -16.371 6.043 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -0.805 -15.105 7.243 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -1.802 -14.915 4.416 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -2.385 -14.092 5.849 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -0.771 -12.875 3.989 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -0.805 -12.391 5.673 1.00 0.00 H new TER 641 PRO A 42