USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 334 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ -112:sc= 0.0695 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -0.25 K(o=-0.25,f=-1.2) USER MOD Single : A 21 ASN :FLIP amide:sc= -5.9! C(o=-8.6!,f=-5.9!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -133:sc= 1.26 (180deg=-0.181) USER MOD Single : A 33 THR OG1 : rot 180:sc= -1.01 USER MOD Single : A 35 LYS NZ :NH3+ -166:sc=-0.00296 (180deg=-0.107) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 CYS SG : rot 28:sc= 0.0592 USER MOD Single : A 41 LYS NZ :NH3+ -158:sc= -0.994 (180deg=-1.36) USER MOD Single : A 45 THR OG1 : rot 37:sc= 0.0461 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.154 10.207 23.207 1.00 0.00 N ATOM 2 CA GLY A 1 -2.866 9.555 22.123 1.00 0.00 C ATOM 3 C GLY A 1 -2.684 10.269 20.798 1.00 0.00 C ATOM 4 O GLY A 1 -2.250 11.420 20.760 1.00 0.00 O ATOM 0 H1 GLY A 1 -1.374 9.598 23.526 1.00 0.00 H new ATOM 0 H2 GLY A 1 -1.771 11.115 22.874 1.00 0.00 H new ATOM 0 H3 GLY A 1 -2.807 10.376 23.999 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.516 8.527 22.029 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -3.928 9.510 22.365 1.00 0.00 H new ATOM 8 N SER A 2 -3.015 9.584 19.708 1.00 0.00 N ATOM 9 CA SER A 2 -2.881 10.158 18.375 1.00 0.00 C ATOM 10 C SER A 2 -4.150 10.905 17.974 1.00 0.00 C ATOM 11 O SER A 2 -5.242 10.594 18.448 1.00 0.00 O ATOM 12 CB SER A 2 -2.577 9.061 17.353 1.00 0.00 C ATOM 13 OG SER A 2 -3.537 8.021 17.421 1.00 0.00 O ATOM 0 H SER A 2 -3.378 8.631 19.722 1.00 0.00 H new ATOM 0 HA SER A 2 -2.054 10.867 18.394 1.00 0.00 H new ATOM 0 HB2 SER A 2 -2.568 9.487 16.350 1.00 0.00 H new ATOM 0 HB3 SER A 2 -1.582 8.655 17.536 1.00 0.00 H new ATOM 0 HG SER A 2 -3.322 7.333 16.757 1.00 0.00 H new ATOM 19 N SER A 3 -3.996 11.893 17.099 1.00 0.00 N ATOM 20 CA SER A 3 -5.128 12.688 16.636 1.00 0.00 C ATOM 21 C SER A 3 -6.318 11.795 16.301 1.00 0.00 C ATOM 22 O SER A 3 -7.395 11.933 16.880 1.00 0.00 O ATOM 23 CB SER A 3 -4.732 13.512 15.410 1.00 0.00 C ATOM 24 OG SER A 3 -3.898 14.598 15.772 1.00 0.00 O ATOM 0 H SER A 3 -3.099 12.163 16.696 1.00 0.00 H new ATOM 0 HA SER A 3 -5.419 13.364 17.440 1.00 0.00 H new ATOM 0 HB2 SER A 3 -4.214 12.876 14.692 1.00 0.00 H new ATOM 0 HB3 SER A 3 -5.628 13.887 14.915 1.00 0.00 H new ATOM 0 HG SER A 3 -3.658 15.108 14.970 1.00 0.00 H new ATOM 30 N GLY A 4 -6.115 10.877 15.360 1.00 0.00 N ATOM 31 CA GLY A 4 -7.179 9.974 14.963 1.00 0.00 C ATOM 32 C GLY A 4 -7.094 9.585 13.500 1.00 0.00 C ATOM 33 O GLY A 4 -6.002 9.491 12.939 1.00 0.00 O ATOM 0 H GLY A 4 -5.233 10.743 14.866 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -7.137 9.075 15.578 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -8.143 10.446 15.155 1.00 0.00 H new ATOM 37 N SER A 5 -8.248 9.357 12.882 1.00 0.00 N ATOM 38 CA SER A 5 -8.299 8.971 11.477 1.00 0.00 C ATOM 39 C SER A 5 -8.955 10.062 10.637 1.00 0.00 C ATOM 40 O SER A 5 -10.157 10.305 10.744 1.00 0.00 O ATOM 41 CB SER A 5 -9.065 7.656 11.315 1.00 0.00 C ATOM 42 OG SER A 5 -8.281 6.554 11.737 1.00 0.00 O ATOM 0 H SER A 5 -9.160 9.433 13.332 1.00 0.00 H new ATOM 0 HA SER A 5 -7.276 8.833 11.126 1.00 0.00 H new ATOM 0 HB2 SER A 5 -9.987 7.694 11.896 1.00 0.00 H new ATOM 0 HB3 SER A 5 -9.351 7.524 10.272 1.00 0.00 H new ATOM 0 HG SER A 5 -8.793 5.726 11.625 1.00 0.00 H new ATOM 48 N SER A 6 -8.156 10.717 9.800 1.00 0.00 N ATOM 49 CA SER A 6 -8.657 11.785 8.944 1.00 0.00 C ATOM 50 C SER A 6 -9.427 11.214 7.756 1.00 0.00 C ATOM 51 O SER A 6 -10.555 11.620 7.480 1.00 0.00 O ATOM 52 CB SER A 6 -7.500 12.654 8.446 1.00 0.00 C ATOM 53 OG SER A 6 -6.939 13.411 9.504 1.00 0.00 O ATOM 0 H SER A 6 -7.159 10.526 9.697 1.00 0.00 H new ATOM 0 HA SER A 6 -9.337 12.400 9.534 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.732 12.022 8.000 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.855 13.324 7.663 1.00 0.00 H new ATOM 0 HG SER A 6 -6.201 13.956 9.160 1.00 0.00 H new ATOM 59 N GLY A 7 -8.807 10.269 7.057 1.00 0.00 N ATOM 60 CA GLY A 7 -9.447 9.656 5.907 1.00 0.00 C ATOM 61 C GLY A 7 -8.831 8.320 5.544 1.00 0.00 C ATOM 62 O GLY A 7 -9.506 7.290 5.567 1.00 0.00 O ATOM 0 H GLY A 7 -7.873 9.917 7.266 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.508 9.519 6.116 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.375 10.330 5.053 1.00 0.00 H new ATOM 66 N VAL A 8 -7.545 8.334 5.207 1.00 0.00 N ATOM 67 CA VAL A 8 -6.838 7.114 4.837 1.00 0.00 C ATOM 68 C VAL A 8 -5.666 6.852 5.776 1.00 0.00 C ATOM 69 O VAL A 8 -5.200 7.755 6.470 1.00 0.00 O ATOM 70 CB VAL A 8 -6.316 7.185 3.390 1.00 0.00 C ATOM 71 CG1 VAL A 8 -7.473 7.299 2.409 1.00 0.00 C ATOM 72 CG2 VAL A 8 -5.352 8.352 3.228 1.00 0.00 C ATOM 0 H VAL A 8 -6.972 9.177 5.183 1.00 0.00 H new ATOM 0 HA VAL A 8 -7.554 6.296 4.917 1.00 0.00 H new ATOM 0 HB VAL A 8 -5.776 6.264 3.172 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -7.084 7.348 1.392 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -8.121 6.428 2.508 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -8.044 8.203 2.623 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -4.993 8.387 2.199 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -5.866 9.284 3.465 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -4.506 8.222 3.903 1.00 0.00 H new ATOM 82 N ILE A 9 -5.195 5.609 5.793 1.00 0.00 N ATOM 83 CA ILE A 9 -4.076 5.228 6.646 1.00 0.00 C ATOM 84 C ILE A 9 -2.750 5.365 5.906 1.00 0.00 C ATOM 85 O ILE A 9 -2.663 5.094 4.709 1.00 0.00 O ATOM 86 CB ILE A 9 -4.222 3.781 7.152 1.00 0.00 C ATOM 87 CG1 ILE A 9 -5.529 3.619 7.931 1.00 0.00 C ATOM 88 CG2 ILE A 9 -3.031 3.401 8.020 1.00 0.00 C ATOM 89 CD1 ILE A 9 -6.059 2.202 7.935 1.00 0.00 C ATOM 0 H ILE A 9 -5.571 4.849 5.226 1.00 0.00 H new ATOM 0 HA ILE A 9 -4.084 5.905 7.500 1.00 0.00 H new ATOM 0 HB ILE A 9 -4.249 3.112 6.292 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -5.372 3.942 8.960 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -6.283 4.279 7.501 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.149 2.376 8.370 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -2.114 3.482 7.436 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -2.976 4.073 8.877 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -6.987 2.162 8.505 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -6.249 1.882 6.911 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -5.324 1.540 8.392 1.00 0.00 H new ATOM 101 N GLY A 10 -1.716 5.787 6.629 1.00 0.00 N ATOM 102 CA GLY A 10 -0.407 5.951 6.026 1.00 0.00 C ATOM 103 C GLY A 10 0.387 4.659 6.003 1.00 0.00 C ATOM 104 O GLY A 10 0.352 3.917 5.021 1.00 0.00 O ATOM 0 H GLY A 10 -1.763 6.018 7.621 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.523 6.320 5.007 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.152 6.707 6.577 1.00 0.00 H new ATOM 108 N THR A 11 1.107 4.390 7.087 1.00 0.00 N ATOM 109 CA THR A 11 1.915 3.181 7.187 1.00 0.00 C ATOM 110 C THR A 11 1.039 1.947 7.370 1.00 0.00 C ATOM 111 O THR A 11 0.078 1.966 8.138 1.00 0.00 O ATOM 112 CB THR A 11 2.912 3.267 8.358 1.00 0.00 C ATOM 113 OG1 THR A 11 2.214 3.547 9.576 1.00 0.00 O ATOM 114 CG2 THR A 11 3.954 4.347 8.104 1.00 0.00 C ATOM 0 H THR A 11 1.147 4.993 7.909 1.00 0.00 H new ATOM 0 HA THR A 11 2.470 3.094 6.253 1.00 0.00 H new ATOM 0 HB THR A 11 3.421 2.307 8.444 1.00 0.00 H new ATOM 0 HG1 THR A 11 2.855 3.598 10.316 1.00 0.00 H new ATOM 0 HG21 THR A 11 4.647 4.389 8.944 1.00 0.00 H new ATOM 0 HG22 THR A 11 4.504 4.115 7.192 1.00 0.00 H new ATOM 0 HG23 THR A 11 3.459 5.312 7.994 1.00 0.00 H new ATOM 122 N TRP A 12 1.378 0.877 6.660 1.00 0.00 N ATOM 123 CA TRP A 12 0.621 -0.367 6.745 1.00 0.00 C ATOM 124 C TRP A 12 1.491 -1.498 7.283 1.00 0.00 C ATOM 125 O TRP A 12 2.568 -1.770 6.753 1.00 0.00 O ATOM 126 CB TRP A 12 0.064 -0.744 5.372 1.00 0.00 C ATOM 127 CG TRP A 12 1.086 -0.678 4.278 1.00 0.00 C ATOM 128 CD1 TRP A 12 1.551 0.446 3.657 1.00 0.00 C ATOM 129 CD2 TRP A 12 1.767 -1.783 3.674 1.00 0.00 C ATOM 130 NE1 TRP A 12 2.481 0.107 2.704 1.00 0.00 N ATOM 131 CE2 TRP A 12 2.632 -1.255 2.695 1.00 0.00 C ATOM 132 CE3 TRP A 12 1.733 -3.167 3.866 1.00 0.00 C ATOM 133 CZ2 TRP A 12 3.452 -2.063 1.912 1.00 0.00 C ATOM 134 CZ3 TRP A 12 2.547 -3.967 3.087 1.00 0.00 C ATOM 135 CH2 TRP A 12 3.398 -3.414 2.121 1.00 0.00 C ATOM 0 H TRP A 12 2.171 0.846 6.020 1.00 0.00 H new ATOM 0 HA TRP A 12 -0.208 -0.212 7.435 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -0.344 -1.754 5.418 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -0.763 -0.077 5.128 1.00 0.00 H new ATOM 0 HD1 TRP A 12 1.234 1.454 3.882 1.00 0.00 H new ATOM 0 HE1 TRP A 12 2.978 0.763 2.101 1.00 0.00 H new ATOM 0 HE3 TRP A 12 1.082 -3.603 4.610 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 4.107 -1.638 1.166 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 2.527 -5.038 3.225 1.00 0.00 H new ATOM 0 HH2 TRP A 12 4.023 -4.067 1.530 1.00 0.00 H new ATOM 146 N ASP A 13 1.018 -2.153 8.337 1.00 0.00 N ATOM 147 CA ASP A 13 1.753 -3.256 8.945 1.00 0.00 C ATOM 148 C ASP A 13 1.694 -4.500 8.063 1.00 0.00 C ATOM 149 O ASP A 13 0.618 -4.923 7.640 1.00 0.00 O ATOM 150 CB ASP A 13 1.188 -3.571 10.331 1.00 0.00 C ATOM 151 CG ASP A 13 2.241 -4.115 11.275 1.00 0.00 C ATOM 152 OD1 ASP A 13 2.582 -5.311 11.160 1.00 0.00 O ATOM 153 OD2 ASP A 13 2.726 -3.344 12.130 1.00 0.00 O ATOM 0 H ASP A 13 0.129 -1.939 8.788 1.00 0.00 H new ATOM 0 HA ASP A 13 2.795 -2.953 9.046 1.00 0.00 H new ATOM 0 HB2 ASP A 13 0.754 -2.667 10.758 1.00 0.00 H new ATOM 0 HB3 ASP A 13 0.381 -4.297 10.235 1.00 0.00 H new ATOM 158 N CYS A 14 2.857 -5.080 7.790 1.00 0.00 N ATOM 159 CA CYS A 14 2.940 -6.274 6.957 1.00 0.00 C ATOM 160 C CYS A 14 2.200 -7.441 7.605 1.00 0.00 C ATOM 161 O CYS A 14 1.834 -7.383 8.779 1.00 0.00 O ATOM 162 CB CYS A 14 4.402 -6.654 6.717 1.00 0.00 C ATOM 163 SG CYS A 14 4.651 -7.822 5.341 1.00 0.00 S ATOM 0 H CYS A 14 3.756 -4.743 8.134 1.00 0.00 H new ATOM 0 HA CYS A 14 2.468 -6.052 6.000 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.974 -5.748 6.518 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.807 -7.092 7.629 1.00 0.00 H new ATOM 168 N ASP A 15 1.983 -8.499 6.832 1.00 0.00 N ATOM 169 CA ASP A 15 1.288 -9.681 7.330 1.00 0.00 C ATOM 170 C ASP A 15 2.255 -10.849 7.499 1.00 0.00 C ATOM 171 O ASP A 15 2.090 -11.681 8.392 1.00 0.00 O ATOM 172 CB ASP A 15 0.157 -10.073 6.377 1.00 0.00 C ATOM 173 CG ASP A 15 0.667 -10.473 5.007 1.00 0.00 C ATOM 174 OD1 ASP A 15 1.220 -9.603 4.302 1.00 0.00 O ATOM 175 OD2 ASP A 15 0.514 -11.657 4.640 1.00 0.00 O ATOM 0 H ASP A 15 2.278 -8.563 5.858 1.00 0.00 H new ATOM 0 HA ASP A 15 0.864 -9.439 8.305 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -0.407 -10.901 6.808 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -0.534 -9.236 6.274 1.00 0.00 H new ATOM 180 N THR A 16 3.264 -10.906 6.636 1.00 0.00 N ATOM 181 CA THR A 16 4.256 -11.972 6.688 1.00 0.00 C ATOM 182 C THR A 16 5.262 -11.733 7.808 1.00 0.00 C ATOM 183 O THR A 16 5.315 -12.487 8.780 1.00 0.00 O ATOM 184 CB THR A 16 5.013 -12.101 5.353 1.00 0.00 C ATOM 185 OG1 THR A 16 4.093 -12.393 4.294 1.00 0.00 O ATOM 186 CG2 THR A 16 6.066 -13.196 5.431 1.00 0.00 C ATOM 0 H THR A 16 3.416 -10.225 5.892 1.00 0.00 H new ATOM 0 HA THR A 16 3.714 -12.898 6.881 1.00 0.00 H new ATOM 0 HB THR A 16 5.511 -11.153 5.151 1.00 0.00 H new ATOM 0 HG1 THR A 16 4.582 -12.472 3.448 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.587 -13.268 4.476 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.781 -12.957 6.218 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.585 -14.148 5.655 1.00 0.00 H new ATOM 194 N CYS A 17 6.058 -10.679 7.667 1.00 0.00 N ATOM 195 CA CYS A 17 7.063 -10.340 8.667 1.00 0.00 C ATOM 196 C CYS A 17 6.495 -9.376 9.704 1.00 0.00 C ATOM 197 O CYS A 17 7.007 -9.274 10.820 1.00 0.00 O ATOM 198 CB CYS A 17 8.291 -9.719 7.996 1.00 0.00 C ATOM 199 SG CYS A 17 7.986 -8.084 7.255 1.00 0.00 S ATOM 0 H CYS A 17 6.027 -10.044 6.869 1.00 0.00 H new ATOM 0 HA CYS A 17 7.359 -11.258 9.174 1.00 0.00 H new ATOM 0 HB2 CYS A 17 9.088 -9.629 8.734 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.650 -10.396 7.221 1.00 0.00 H new ATOM 204 N LEU A 18 5.433 -8.670 9.328 1.00 0.00 N ATOM 205 CA LEU A 18 4.794 -7.714 10.226 1.00 0.00 C ATOM 206 C LEU A 18 5.708 -6.523 10.493 1.00 0.00 C ATOM 207 O LEU A 18 5.783 -6.024 11.616 1.00 0.00 O ATOM 208 CB LEU A 18 4.422 -8.393 11.545 1.00 0.00 C ATOM 209 CG LEU A 18 3.647 -9.705 11.430 1.00 0.00 C ATOM 210 CD1 LEU A 18 3.760 -10.507 12.718 1.00 0.00 C ATOM 211 CD2 LEU A 18 2.188 -9.435 11.094 1.00 0.00 C ATOM 0 H LEU A 18 4.997 -8.742 8.409 1.00 0.00 H new ATOM 0 HA LEU A 18 3.887 -7.350 9.744 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.339 -8.584 12.103 1.00 0.00 H new ATOM 0 HB3 LEU A 18 3.829 -7.695 12.135 1.00 0.00 H new ATOM 0 HG LEU A 18 4.083 -10.292 10.621 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.202 -11.438 12.617 1.00 0.00 H new ATOM 0 HD12 LEU A 18 4.808 -10.732 12.916 1.00 0.00 H new ATOM 0 HD13 LEU A 18 3.351 -9.927 13.545 1.00 0.00 H new ATOM 0 HD21 LEU A 18 1.652 -10.381 11.016 1.00 0.00 H new ATOM 0 HD22 LEU A 18 1.740 -8.827 11.880 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.126 -8.903 10.145 1.00 0.00 H new ATOM 223 N VAL A 19 6.400 -6.069 9.452 1.00 0.00 N ATOM 224 CA VAL A 19 7.306 -4.934 9.573 1.00 0.00 C ATOM 225 C VAL A 19 6.648 -3.650 9.082 1.00 0.00 C ATOM 226 O VAL A 19 5.863 -3.667 8.134 1.00 0.00 O ATOM 227 CB VAL A 19 8.607 -5.167 8.782 1.00 0.00 C ATOM 228 CG1 VAL A 19 8.350 -5.051 7.287 1.00 0.00 C ATOM 229 CG2 VAL A 19 9.682 -4.186 9.224 1.00 0.00 C ATOM 0 H VAL A 19 6.350 -6.471 8.516 1.00 0.00 H new ATOM 0 HA VAL A 19 7.547 -4.833 10.631 1.00 0.00 H new ATOM 0 HB VAL A 19 8.962 -6.177 8.989 1.00 0.00 H new ATOM 0 HG11 VAL A 19 9.280 -5.218 6.744 1.00 0.00 H new ATOM 0 HG12 VAL A 19 7.614 -5.797 6.985 1.00 0.00 H new ATOM 0 HG13 VAL A 19 7.971 -4.055 7.059 1.00 0.00 H new ATOM 0 HG21 VAL A 19 10.594 -4.365 8.655 1.00 0.00 H new ATOM 0 HG22 VAL A 19 9.339 -3.167 9.048 1.00 0.00 H new ATOM 0 HG23 VAL A 19 9.885 -4.322 10.286 1.00 0.00 H new ATOM 239 N GLN A 20 6.974 -2.537 9.732 1.00 0.00 N ATOM 240 CA GLN A 20 6.413 -1.244 9.360 1.00 0.00 C ATOM 241 C GLN A 20 6.830 -0.856 7.946 1.00 0.00 C ATOM 242 O GLN A 20 8.014 -0.673 7.665 1.00 0.00 O ATOM 243 CB GLN A 20 6.861 -0.167 10.350 1.00 0.00 C ATOM 244 CG GLN A 20 5.925 1.029 10.412 1.00 0.00 C ATOM 245 CD GLN A 20 6.559 2.232 11.082 1.00 0.00 C ATOM 246 OE1 GLN A 20 7.675 2.155 11.596 1.00 0.00 O ATOM 247 NE2 GLN A 20 5.848 3.354 11.080 1.00 0.00 N ATOM 0 H GLN A 20 7.623 -2.505 10.518 1.00 0.00 H new ATOM 0 HA GLN A 20 5.326 -1.326 9.389 1.00 0.00 H new ATOM 0 HB2 GLN A 20 6.939 -0.608 11.344 1.00 0.00 H new ATOM 0 HB3 GLN A 20 7.858 0.176 10.074 1.00 0.00 H new ATOM 0 HG2 GLN A 20 5.620 1.300 9.401 1.00 0.00 H new ATOM 0 HG3 GLN A 20 5.021 0.750 10.954 1.00 0.00 H new ATOM 0 HE21 GLN A 20 4.927 3.373 10.642 1.00 0.00 H new ATOM 0 HE22 GLN A 20 6.223 4.196 11.516 1.00 0.00 H new ATOM 256 N ASN A 21 5.849 -0.733 7.057 1.00 0.00 N ATOM 257 CA ASN A 21 6.115 -0.368 5.671 1.00 0.00 C ATOM 258 C ASN A 21 5.755 1.093 5.414 1.00 0.00 C ATOM 259 O ASN A 21 5.074 1.727 6.220 1.00 0.00 O ATOM 260 CB ASN A 21 5.326 -1.273 4.723 1.00 0.00 C ATOM 261 CG ASN A 21 5.135 -2.669 5.283 1.00 0.00 C ATOM 262 OD1 ASN A 21 6.225 -3.280 5.732 1.00 0.00 O flip ATOM 263 ND2 ASN A 21 4.020 -3.192 5.310 1.00 0.00 N flip ATOM 0 H ASN A 21 4.863 -0.881 7.272 1.00 0.00 H new ATOM 0 HA ASN A 21 7.181 -0.499 5.485 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.351 -0.827 4.526 1.00 0.00 H new ATOM 0 HB3 ASN A 21 5.847 -1.336 3.767 1.00 0.00 H new ATOM 0 HD21 ASN A 21 3.210 -2.685 4.954 1.00 0.00 H new ATOM 0 HD22 ASN A 21 3.907 -4.132 5.689 1.00 0.00 H new ATOM 270 N LYS A 22 6.217 1.621 4.286 1.00 0.00 N ATOM 271 CA LYS A 22 5.943 3.005 3.920 1.00 0.00 C ATOM 272 C LYS A 22 4.631 3.116 3.149 1.00 0.00 C ATOM 273 O LYS A 22 4.222 2.197 2.439 1.00 0.00 O ATOM 274 CB LYS A 22 7.090 3.569 3.078 1.00 0.00 C ATOM 275 CG LYS A 22 8.319 3.936 3.893 1.00 0.00 C ATOM 276 CD LYS A 22 9.122 5.039 3.224 1.00 0.00 C ATOM 277 CE LYS A 22 10.078 5.704 4.203 1.00 0.00 C ATOM 278 NZ LYS A 22 11.383 4.990 4.275 1.00 0.00 N ATOM 0 H LYS A 22 6.784 1.111 3.609 1.00 0.00 H new ATOM 0 HA LYS A 22 5.855 3.585 4.838 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.371 2.835 2.323 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.739 4.454 2.547 1.00 0.00 H new ATOM 0 HG2 LYS A 22 8.014 4.259 4.888 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.947 3.055 4.023 1.00 0.00 H new ATOM 0 HD2 LYS A 22 9.685 4.625 2.388 1.00 0.00 H new ATOM 0 HD3 LYS A 22 8.443 5.786 2.812 1.00 0.00 H new ATOM 0 HE2 LYS A 22 10.246 6.738 3.901 1.00 0.00 H new ATOM 0 HE3 LYS A 22 9.623 5.731 5.193 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 12.006 5.474 4.952 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 11.226 4.010 4.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 11.829 4.987 3.336 1.00 0.00 H new ATOM 292 N PRO A 23 3.956 4.266 3.290 1.00 0.00 N ATOM 293 CA PRO A 23 2.682 4.524 2.613 1.00 0.00 C ATOM 294 C PRO A 23 2.850 4.693 1.107 1.00 0.00 C ATOM 295 O PRO A 23 1.903 4.508 0.343 1.00 0.00 O ATOM 296 CB PRO A 23 2.201 5.831 3.247 1.00 0.00 C ATOM 297 CG PRO A 23 3.445 6.505 3.715 1.00 0.00 C ATOM 298 CD PRO A 23 4.385 5.404 4.121 1.00 0.00 C ATOM 0 HA PRO A 23 1.983 3.695 2.730 1.00 0.00 H new ATOM 0 HB2 PRO A 23 1.664 6.447 2.525 1.00 0.00 H new ATOM 0 HB3 PRO A 23 1.518 5.642 4.075 1.00 0.00 H new ATOM 0 HG2 PRO A 23 3.879 7.116 2.924 1.00 0.00 H new ATOM 0 HG3 PRO A 23 3.237 7.170 4.554 1.00 0.00 H new ATOM 0 HD2 PRO A 23 5.424 5.672 3.930 1.00 0.00 H new ATOM 0 HD3 PRO A 23 4.304 5.178 5.184 1.00 0.00 H new ATOM 306 N GLU A 24 4.061 5.045 0.687 1.00 0.00 N ATOM 307 CA GLU A 24 4.351 5.238 -0.729 1.00 0.00 C ATOM 308 C GLU A 24 5.017 4.000 -1.323 1.00 0.00 C ATOM 309 O GLU A 24 5.615 4.058 -2.396 1.00 0.00 O ATOM 310 CB GLU A 24 5.253 6.459 -0.925 1.00 0.00 C ATOM 311 CG GLU A 24 6.679 6.245 -0.446 1.00 0.00 C ATOM 312 CD GLU A 24 6.882 6.677 0.993 1.00 0.00 C ATOM 313 OE1 GLU A 24 5.998 6.395 1.829 1.00 0.00 O ATOM 314 OE2 GLU A 24 7.926 7.298 1.284 1.00 0.00 O ATOM 0 H GLU A 24 4.856 5.202 1.306 1.00 0.00 H new ATOM 0 HA GLU A 24 3.407 5.405 -1.247 1.00 0.00 H new ATOM 0 HB2 GLU A 24 5.269 6.722 -1.983 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.823 7.307 -0.392 1.00 0.00 H new ATOM 0 HG2 GLU A 24 6.937 5.191 -0.545 1.00 0.00 H new ATOM 0 HG3 GLU A 24 7.361 6.802 -1.088 1.00 0.00 H new ATOM 321 N ALA A 25 4.907 2.880 -0.615 1.00 0.00 N ATOM 322 CA ALA A 25 5.496 1.627 -1.072 1.00 0.00 C ATOM 323 C ALA A 25 4.416 0.629 -1.477 1.00 0.00 C ATOM 324 O ALA A 25 3.370 0.538 -0.835 1.00 0.00 O ATOM 325 CB ALA A 25 6.384 1.036 0.012 1.00 0.00 C ATOM 0 H ALA A 25 4.416 2.815 0.277 1.00 0.00 H new ATOM 0 HA ALA A 25 6.106 1.839 -1.950 1.00 0.00 H new ATOM 0 HB1 ALA A 25 6.817 0.101 -0.342 1.00 0.00 H new ATOM 0 HB2 ALA A 25 7.183 1.738 0.251 1.00 0.00 H new ATOM 0 HB3 ALA A 25 5.789 0.845 0.905 1.00 0.00 H new ATOM 331 N ILE A 26 4.678 -0.116 -2.546 1.00 0.00 N ATOM 332 CA ILE A 26 3.728 -1.108 -3.036 1.00 0.00 C ATOM 333 C ILE A 26 3.980 -2.470 -2.400 1.00 0.00 C ATOM 334 O ILE A 26 3.059 -3.273 -2.240 1.00 0.00 O ATOM 335 CB ILE A 26 3.801 -1.248 -4.568 1.00 0.00 C ATOM 336 CG1 ILE A 26 5.093 -1.958 -4.976 1.00 0.00 C ATOM 337 CG2 ILE A 26 3.710 0.119 -5.230 1.00 0.00 C ATOM 338 CD1 ILE A 26 4.942 -3.458 -5.107 1.00 0.00 C ATOM 0 H ILE A 26 5.539 -0.052 -3.089 1.00 0.00 H new ATOM 0 HA ILE A 26 2.734 -0.758 -2.758 1.00 0.00 H new ATOM 0 HB ILE A 26 2.956 -1.850 -4.904 1.00 0.00 H new ATOM 0 HG12 ILE A 26 5.437 -1.551 -5.927 1.00 0.00 H new ATOM 0 HG13 ILE A 26 5.866 -1.742 -4.238 1.00 0.00 H new ATOM 0 HG21 ILE A 26 3.763 0.003 -6.313 1.00 0.00 H new ATOM 0 HG22 ILE A 26 2.765 0.591 -4.961 1.00 0.00 H new ATOM 0 HG23 ILE A 26 4.537 0.743 -4.891 1.00 0.00 H new ATOM 0 HD11 ILE A 26 5.897 -3.896 -5.399 1.00 0.00 H new ATOM 0 HD12 ILE A 26 4.628 -3.877 -4.151 1.00 0.00 H new ATOM 0 HD13 ILE A 26 4.193 -3.683 -5.866 1.00 0.00 H new ATOM 350 N LYS A 27 5.232 -2.726 -2.037 1.00 0.00 N ATOM 351 CA LYS A 27 5.606 -3.991 -1.414 1.00 0.00 C ATOM 352 C LYS A 27 6.388 -3.753 -0.127 1.00 0.00 C ATOM 353 O LYS A 27 6.712 -2.615 0.214 1.00 0.00 O ATOM 354 CB LYS A 27 6.440 -4.832 -2.383 1.00 0.00 C ATOM 355 CG LYS A 27 7.890 -4.393 -2.477 1.00 0.00 C ATOM 356 CD LYS A 27 8.649 -5.194 -3.521 1.00 0.00 C ATOM 357 CE LYS A 27 8.268 -4.772 -4.932 1.00 0.00 C ATOM 358 NZ LYS A 27 9.380 -4.996 -5.897 1.00 0.00 N ATOM 0 H LYS A 27 6.006 -2.074 -2.163 1.00 0.00 H new ATOM 0 HA LYS A 27 4.692 -4.531 -1.168 1.00 0.00 H new ATOM 0 HB2 LYS A 27 6.405 -5.875 -2.068 1.00 0.00 H new ATOM 0 HB3 LYS A 27 5.989 -4.783 -3.374 1.00 0.00 H new ATOM 0 HG2 LYS A 27 7.935 -3.333 -2.727 1.00 0.00 H new ATOM 0 HG3 LYS A 27 8.371 -4.512 -1.506 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.721 -5.059 -3.377 1.00 0.00 H new ATOM 0 HD3 LYS A 27 8.441 -6.256 -3.389 1.00 0.00 H new ATOM 0 HE2 LYS A 27 7.390 -5.332 -5.254 1.00 0.00 H new ATOM 0 HE3 LYS A 27 7.992 -3.717 -4.934 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 9.505 -4.148 -6.485 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 10.259 -5.188 -5.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 9.153 -5.809 -6.505 1.00 0.00 H new ATOM 372 N CYS A 28 6.691 -4.834 0.584 1.00 0.00 N ATOM 373 CA CYS A 28 7.437 -4.744 1.834 1.00 0.00 C ATOM 374 C CYS A 28 8.922 -4.516 1.565 1.00 0.00 C ATOM 375 O CYS A 28 9.380 -4.610 0.427 1.00 0.00 O ATOM 376 CB CYS A 28 7.246 -6.018 2.659 1.00 0.00 C ATOM 377 SG CYS A 28 7.576 -5.808 4.438 1.00 0.00 S ATOM 0 H CYS A 28 6.431 -5.783 0.316 1.00 0.00 H new ATOM 0 HA CYS A 28 7.053 -3.894 2.398 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.223 -6.372 2.529 1.00 0.00 H new ATOM 0 HB3 CYS A 28 7.904 -6.794 2.267 1.00 0.00 H new ATOM 382 N VAL A 29 9.669 -4.215 2.623 1.00 0.00 N ATOM 383 CA VAL A 29 11.102 -3.975 2.503 1.00 0.00 C ATOM 384 C VAL A 29 11.904 -5.109 3.132 1.00 0.00 C ATOM 385 O VAL A 29 13.035 -5.381 2.729 1.00 0.00 O ATOM 386 CB VAL A 29 11.506 -2.645 3.167 1.00 0.00 C ATOM 387 CG1 VAL A 29 11.124 -2.645 4.639 1.00 0.00 C ATOM 388 CG2 VAL A 29 12.997 -2.395 2.995 1.00 0.00 C ATOM 0 H VAL A 29 9.305 -4.132 3.572 1.00 0.00 H new ATOM 0 HA VAL A 29 11.326 -3.923 1.438 1.00 0.00 H new ATOM 0 HB VAL A 29 10.966 -1.835 2.676 1.00 0.00 H new ATOM 0 HG11 VAL A 29 11.417 -1.697 5.091 1.00 0.00 H new ATOM 0 HG12 VAL A 29 10.046 -2.775 4.735 1.00 0.00 H new ATOM 0 HG13 VAL A 29 11.635 -3.463 5.147 1.00 0.00 H new ATOM 0 HG21 VAL A 29 13.265 -1.451 3.470 1.00 0.00 H new ATOM 0 HG22 VAL A 29 13.558 -3.207 3.458 1.00 0.00 H new ATOM 0 HG23 VAL A 29 13.238 -2.348 1.933 1.00 0.00 H new ATOM 398 N ALA A 30 11.311 -5.767 4.123 1.00 0.00 N ATOM 399 CA ALA A 30 11.969 -6.873 4.807 1.00 0.00 C ATOM 400 C ALA A 30 11.773 -8.182 4.049 1.00 0.00 C ATOM 401 O ALA A 30 12.730 -8.769 3.545 1.00 0.00 O ATOM 402 CB ALA A 30 11.444 -7.001 6.229 1.00 0.00 C ATOM 0 H ALA A 30 10.376 -5.553 4.470 1.00 0.00 H new ATOM 0 HA ALA A 30 13.038 -6.661 4.843 1.00 0.00 H new ATOM 0 HB1 ALA A 30 11.944 -7.831 6.728 1.00 0.00 H new ATOM 0 HB2 ALA A 30 11.641 -6.078 6.774 1.00 0.00 H new ATOM 0 HB3 ALA A 30 10.370 -7.186 6.205 1.00 0.00 H new ATOM 408 N CYS A 31 10.526 -8.634 3.973 1.00 0.00 N ATOM 409 CA CYS A 31 10.203 -9.874 3.277 1.00 0.00 C ATOM 410 C CYS A 31 9.968 -9.620 1.791 1.00 0.00 C ATOM 411 O CYS A 31 9.988 -10.546 0.982 1.00 0.00 O ATOM 412 CB CYS A 31 8.964 -10.524 3.897 1.00 0.00 C ATOM 413 SG CYS A 31 7.443 -9.536 3.728 1.00 0.00 S ATOM 0 H CYS A 31 9.722 -8.160 4.385 1.00 0.00 H new ATOM 0 HA CYS A 31 11.051 -10.551 3.382 1.00 0.00 H new ATOM 0 HB2 CYS A 31 8.806 -11.497 3.432 1.00 0.00 H new ATOM 0 HB3 CYS A 31 9.152 -10.704 4.956 1.00 0.00 H new ATOM 418 N GLU A 32 9.744 -8.357 1.441 1.00 0.00 N ATOM 419 CA GLU A 32 9.504 -7.981 0.053 1.00 0.00 C ATOM 420 C GLU A 32 8.222 -8.621 -0.470 1.00 0.00 C ATOM 421 O GLU A 32 8.162 -9.074 -1.614 1.00 0.00 O ATOM 422 CB GLU A 32 10.689 -8.395 -0.823 1.00 0.00 C ATOM 423 CG GLU A 32 11.761 -7.325 -0.942 1.00 0.00 C ATOM 424 CD GLU A 32 11.466 -6.323 -2.040 1.00 0.00 C ATOM 425 OE1 GLU A 32 11.542 -6.703 -3.227 1.00 0.00 O ATOM 426 OE2 GLU A 32 11.160 -5.157 -1.712 1.00 0.00 O ATOM 0 H GLU A 32 9.724 -7.578 2.099 1.00 0.00 H new ATOM 0 HA GLU A 32 9.392 -6.898 0.011 1.00 0.00 H new ATOM 0 HB2 GLU A 32 11.135 -9.300 -0.412 1.00 0.00 H new ATOM 0 HB3 GLU A 32 10.324 -8.644 -1.819 1.00 0.00 H new ATOM 0 HG2 GLU A 32 11.852 -6.800 0.009 1.00 0.00 H new ATOM 0 HG3 GLU A 32 12.723 -7.800 -1.137 1.00 0.00 H new ATOM 433 N THR A 33 7.197 -8.656 0.375 1.00 0.00 N ATOM 434 CA THR A 33 5.916 -9.242 0.001 1.00 0.00 C ATOM 435 C THR A 33 4.973 -8.186 -0.565 1.00 0.00 C ATOM 436 O THR A 33 4.912 -7.053 -0.087 1.00 0.00 O ATOM 437 CB THR A 33 5.239 -9.927 1.202 1.00 0.00 C ATOM 438 OG1 THR A 33 4.139 -10.728 0.753 1.00 0.00 O ATOM 439 CG2 THR A 33 4.746 -8.897 2.206 1.00 0.00 C ATOM 0 H THR A 33 7.229 -8.285 1.325 1.00 0.00 H new ATOM 0 HA THR A 33 6.122 -9.990 -0.765 1.00 0.00 H new ATOM 0 HB THR A 33 5.976 -10.564 1.692 1.00 0.00 H new ATOM 0 HG1 THR A 33 3.715 -11.162 1.523 1.00 0.00 H new ATOM 0 HG21 THR A 33 4.271 -9.405 3.045 1.00 0.00 H new ATOM 0 HG22 THR A 33 5.589 -8.309 2.568 1.00 0.00 H new ATOM 0 HG23 THR A 33 4.023 -8.238 1.726 1.00 0.00 H new ATOM 447 N PRO A 34 4.219 -8.563 -1.608 1.00 0.00 N ATOM 448 CA PRO A 34 3.263 -7.663 -2.261 1.00 0.00 C ATOM 449 C PRO A 34 2.060 -7.354 -1.376 1.00 0.00 C ATOM 450 O PRO A 34 1.525 -8.238 -0.707 1.00 0.00 O ATOM 451 CB PRO A 34 2.828 -8.447 -3.501 1.00 0.00 C ATOM 452 CG PRO A 34 3.043 -9.877 -3.141 1.00 0.00 C ATOM 453 CD PRO A 34 4.239 -9.898 -2.230 1.00 0.00 C ATOM 0 HA PRO A 34 3.705 -6.693 -2.487 1.00 0.00 H new ATOM 0 HB2 PRO A 34 1.784 -8.253 -3.745 1.00 0.00 H new ATOM 0 HB3 PRO A 34 3.417 -8.166 -4.374 1.00 0.00 H new ATOM 0 HG2 PRO A 34 2.166 -10.290 -2.643 1.00 0.00 H new ATOM 0 HG3 PRO A 34 3.219 -10.481 -4.031 1.00 0.00 H new ATOM 0 HD2 PRO A 34 4.162 -10.690 -1.485 1.00 0.00 H new ATOM 0 HD3 PRO A 34 5.162 -10.070 -2.783 1.00 0.00 H new ATOM 461 N LYS A 35 1.638 -6.094 -1.379 1.00 0.00 N ATOM 462 CA LYS A 35 0.497 -5.668 -0.578 1.00 0.00 C ATOM 463 C LYS A 35 -0.763 -6.431 -0.976 1.00 0.00 C ATOM 464 O LYS A 35 -1.030 -6.662 -2.155 1.00 0.00 O ATOM 465 CB LYS A 35 0.267 -4.164 -0.740 1.00 0.00 C ATOM 466 CG LYS A 35 -0.497 -3.537 0.414 1.00 0.00 C ATOM 467 CD LYS A 35 -0.639 -2.035 0.237 1.00 0.00 C ATOM 468 CE LYS A 35 -1.675 -1.457 1.190 1.00 0.00 C ATOM 469 NZ LYS A 35 -3.062 -1.817 0.787 1.00 0.00 N ATOM 0 H LYS A 35 2.069 -5.350 -1.927 1.00 0.00 H new ATOM 0 HA LYS A 35 0.718 -5.885 0.467 1.00 0.00 H new ATOM 0 HB2 LYS A 35 1.232 -3.666 -0.839 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.280 -3.986 -1.666 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.485 -3.991 0.487 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.020 -3.747 1.351 1.00 0.00 H new ATOM 0 HD2 LYS A 35 0.324 -1.555 0.410 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.926 -1.814 -0.791 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.484 -1.822 2.199 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -1.576 -0.372 1.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -3.740 -1.223 1.306 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -3.178 -1.662 -0.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -3.239 -2.818 1.008 1.00 0.00 H new ATOM 483 N PRO A 36 -1.556 -6.831 0.029 1.00 0.00 N ATOM 484 CA PRO A 36 -2.801 -7.572 -0.193 1.00 0.00 C ATOM 485 C PRO A 36 -3.883 -6.709 -0.834 1.00 0.00 C ATOM 486 O PRO A 36 -5.025 -7.140 -0.986 1.00 0.00 O ATOM 487 CB PRO A 36 -3.219 -7.993 1.218 1.00 0.00 C ATOM 488 CG PRO A 36 -2.593 -6.982 2.116 1.00 0.00 C ATOM 489 CD PRO A 36 -1.299 -6.590 1.458 1.00 0.00 C ATOM 0 HA PRO A 36 -2.661 -8.408 -0.878 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -4.304 -7.999 1.324 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -2.870 -8.999 1.451 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -3.244 -6.117 2.244 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -2.416 -7.397 3.108 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -1.050 -5.547 1.651 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -0.465 -7.189 1.823 1.00 0.00 H new ATOM 497 N GLY A 37 -3.515 -5.488 -1.209 1.00 0.00 N ATOM 498 CA GLY A 37 -4.466 -4.584 -1.830 1.00 0.00 C ATOM 499 C GLY A 37 -4.530 -4.754 -3.334 1.00 0.00 C ATOM 500 O GLY A 37 -4.553 -5.877 -3.840 1.00 0.00 O ATOM 0 H GLY A 37 -2.575 -5.108 -1.094 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -5.455 -4.755 -1.406 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -4.192 -3.556 -1.595 1.00 0.00 H new ATOM 504 N THR A 38 -4.559 -3.637 -4.054 1.00 0.00 N ATOM 505 CA THR A 38 -4.624 -3.667 -5.510 1.00 0.00 C ATOM 506 C THR A 38 -3.367 -4.294 -6.103 1.00 0.00 C ATOM 507 O THR A 38 -2.291 -4.231 -5.509 1.00 0.00 O ATOM 508 CB THR A 38 -4.803 -2.252 -6.093 1.00 0.00 C ATOM 509 OG1 THR A 38 -5.090 -2.333 -7.494 1.00 0.00 O ATOM 510 CG2 THR A 38 -3.553 -1.414 -5.874 1.00 0.00 C ATOM 0 H THR A 38 -4.538 -2.700 -3.652 1.00 0.00 H new ATOM 0 HA THR A 38 -5.490 -4.274 -5.776 1.00 0.00 H new ATOM 0 HB THR A 38 -5.636 -1.773 -5.578 1.00 0.00 H new ATOM 0 HG1 THR A 38 -5.204 -1.430 -7.857 1.00 0.00 H new ATOM 0 HG21 THR A 38 -3.703 -0.420 -6.294 1.00 0.00 H new ATOM 0 HG22 THR A 38 -3.354 -1.330 -4.806 1.00 0.00 H new ATOM 0 HG23 THR A 38 -2.705 -1.891 -6.365 1.00 0.00 H new ATOM 518 N CYS A 39 -3.511 -4.897 -7.278 1.00 0.00 N ATOM 519 CA CYS A 39 -2.387 -5.536 -7.952 1.00 0.00 C ATOM 520 C CYS A 39 -1.212 -4.572 -8.082 1.00 0.00 C ATOM 521 O CYS A 39 -1.391 -3.399 -8.408 1.00 0.00 O ATOM 522 CB CYS A 39 -2.810 -6.033 -9.335 1.00 0.00 C ATOM 523 SG CYS A 39 -3.413 -4.730 -10.435 1.00 0.00 S ATOM 0 H CYS A 39 -4.395 -4.957 -7.783 1.00 0.00 H new ATOM 0 HA CYS A 39 -2.070 -6.387 -7.350 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -1.961 -6.528 -9.807 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -3.591 -6.784 -9.216 1.00 0.00 H new ATOM 0 HG CYS A 39 -2.865 -3.597 -10.107 1.00 0.00 H new ATOM 529 N VAL A 40 -0.009 -5.075 -7.823 1.00 0.00 N ATOM 530 CA VAL A 40 1.196 -4.259 -7.910 1.00 0.00 C ATOM 531 C VAL A 40 2.331 -5.025 -8.580 1.00 0.00 C ATOM 532 O VAL A 40 2.421 -6.248 -8.469 1.00 0.00 O ATOM 533 CB VAL A 40 1.659 -3.790 -6.518 1.00 0.00 C ATOM 534 CG1 VAL A 40 0.569 -2.973 -5.840 1.00 0.00 C ATOM 535 CG2 VAL A 40 2.054 -4.982 -5.659 1.00 0.00 C ATOM 0 H VAL A 40 0.157 -6.044 -7.551 1.00 0.00 H new ATOM 0 HA VAL A 40 0.944 -3.387 -8.513 1.00 0.00 H new ATOM 0 HB VAL A 40 2.535 -3.153 -6.641 1.00 0.00 H new ATOM 0 HG11 VAL A 40 0.914 -2.650 -4.858 1.00 0.00 H new ATOM 0 HG12 VAL A 40 0.338 -2.099 -6.449 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -0.327 -3.584 -5.727 1.00 0.00 H new ATOM 0 HG21 VAL A 40 2.379 -4.633 -4.679 1.00 0.00 H new ATOM 0 HG22 VAL A 40 1.198 -5.646 -5.542 1.00 0.00 H new ATOM 0 HG23 VAL A 40 2.869 -5.523 -6.140 1.00 0.00 H new ATOM 545 N LYS A 41 3.199 -4.297 -9.275 1.00 0.00 N ATOM 546 CA LYS A 41 4.331 -4.907 -9.962 1.00 0.00 C ATOM 547 C LYS A 41 5.246 -5.624 -8.974 1.00 0.00 C ATOM 548 O LYS A 41 5.458 -5.153 -7.857 1.00 0.00 O ATOM 549 CB LYS A 41 5.123 -3.843 -10.726 1.00 0.00 C ATOM 550 CG LYS A 41 5.807 -2.830 -9.825 1.00 0.00 C ATOM 551 CD LYS A 41 5.940 -1.478 -10.505 1.00 0.00 C ATOM 552 CE LYS A 41 4.732 -0.595 -10.233 1.00 0.00 C ATOM 553 NZ LYS A 41 3.519 -1.079 -10.950 1.00 0.00 N ATOM 0 H LYS A 41 3.140 -3.284 -9.377 1.00 0.00 H new ATOM 0 HA LYS A 41 3.943 -5.641 -10.668 1.00 0.00 H new ATOM 0 HB2 LYS A 41 5.876 -4.335 -11.342 1.00 0.00 H new ATOM 0 HB3 LYS A 41 4.450 -3.318 -11.404 1.00 0.00 H new ATOM 0 HG2 LYS A 41 5.237 -2.720 -8.902 1.00 0.00 H new ATOM 0 HG3 LYS A 41 6.795 -3.197 -9.548 1.00 0.00 H new ATOM 0 HD2 LYS A 41 6.843 -0.980 -10.152 1.00 0.00 H new ATOM 0 HD3 LYS A 41 6.053 -1.620 -11.580 1.00 0.00 H new ATOM 0 HE2 LYS A 41 4.535 -0.570 -9.161 1.00 0.00 H new ATOM 0 HE3 LYS A 41 4.952 0.427 -10.541 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 2.843 -0.296 -11.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 3.789 -1.432 -11.890 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 3.077 -1.847 -10.405 1.00 0.00 H new ATOM 567 N ARG A 42 5.785 -6.764 -9.394 1.00 0.00 N ATOM 568 CA ARG A 42 6.676 -7.546 -8.546 1.00 0.00 C ATOM 569 C ARG A 42 8.126 -7.110 -8.734 1.00 0.00 C ATOM 570 O ARG A 42 8.876 -6.979 -7.767 1.00 0.00 O ATOM 571 CB ARG A 42 6.536 -9.037 -8.859 1.00 0.00 C ATOM 572 CG ARG A 42 6.861 -9.389 -10.301 1.00 0.00 C ATOM 573 CD ARG A 42 6.400 -10.796 -10.648 1.00 0.00 C ATOM 574 NE ARG A 42 7.091 -11.324 -11.822 1.00 0.00 N ATOM 575 CZ ARG A 42 7.268 -12.621 -12.048 1.00 0.00 C ATOM 576 NH1 ARG A 42 6.809 -13.517 -11.186 1.00 0.00 N ATOM 577 NH2 ARG A 42 7.907 -13.024 -13.139 1.00 0.00 N ATOM 0 H ARG A 42 5.620 -7.166 -10.317 1.00 0.00 H new ATOM 0 HA ARG A 42 6.393 -7.372 -7.508 1.00 0.00 H new ATOM 0 HB2 ARG A 42 7.194 -9.602 -8.199 1.00 0.00 H new ATOM 0 HB3 ARG A 42 5.516 -9.352 -8.638 1.00 0.00 H new ATOM 0 HG2 ARG A 42 6.382 -8.673 -10.968 1.00 0.00 H new ATOM 0 HG3 ARG A 42 7.936 -9.306 -10.464 1.00 0.00 H new ATOM 0 HD2 ARG A 42 6.575 -11.455 -9.798 1.00 0.00 H new ATOM 0 HD3 ARG A 42 5.326 -10.791 -10.832 1.00 0.00 H new ATOM 0 HE ARG A 42 7.457 -10.661 -12.505 1.00 0.00 H new ATOM 0 HH11 ARG A 42 6.318 -13.211 -10.346 1.00 0.00 H new ATOM 0 HH12 ARG A 42 6.947 -14.512 -11.363 1.00 0.00 H new ATOM 0 HH21 ARG A 42 8.263 -12.338 -13.805 1.00 0.00 H new ATOM 0 HH22 ARG A 42 8.043 -14.020 -13.312 1.00 0.00 H new ATOM 591 N ALA A 43 8.514 -6.887 -9.985 1.00 0.00 N ATOM 592 CA ALA A 43 9.873 -6.465 -10.300 1.00 0.00 C ATOM 593 C ALA A 43 9.871 -5.267 -11.244 1.00 0.00 C ATOM 594 O ALA A 43 9.174 -5.265 -12.260 1.00 0.00 O ATOM 595 CB ALA A 43 10.657 -7.618 -10.909 1.00 0.00 C ATOM 0 H ALA A 43 7.906 -6.992 -10.797 1.00 0.00 H new ATOM 0 HA ALA A 43 10.357 -6.162 -9.371 1.00 0.00 H new ATOM 0 HB1 ALA A 43 11.670 -7.288 -11.139 1.00 0.00 H new ATOM 0 HB2 ALA A 43 10.697 -8.445 -10.200 1.00 0.00 H new ATOM 0 HB3 ALA A 43 10.166 -7.948 -11.825 1.00 0.00 H new ATOM 601 N LEU A 44 10.655 -4.250 -10.904 1.00 0.00 N ATOM 602 CA LEU A 44 10.743 -3.045 -11.721 1.00 0.00 C ATOM 603 C LEU A 44 12.169 -2.503 -11.739 1.00 0.00 C ATOM 604 O LEU A 44 12.914 -2.651 -10.770 1.00 0.00 O ATOM 605 CB LEU A 44 9.785 -1.976 -11.193 1.00 0.00 C ATOM 606 CG LEU A 44 9.865 -0.609 -11.873 1.00 0.00 C ATOM 607 CD1 LEU A 44 9.080 -0.614 -13.176 1.00 0.00 C ATOM 608 CD2 LEU A 44 9.351 0.480 -10.943 1.00 0.00 C ATOM 0 H LEU A 44 11.239 -4.236 -10.068 1.00 0.00 H new ATOM 0 HA LEU A 44 10.460 -3.305 -12.741 1.00 0.00 H new ATOM 0 HB2 LEU A 44 8.766 -2.349 -11.291 1.00 0.00 H new ATOM 0 HB3 LEU A 44 9.974 -1.841 -10.128 1.00 0.00 H new ATOM 0 HG LEU A 44 10.910 -0.400 -12.103 1.00 0.00 H new ATOM 0 HD11 LEU A 44 9.148 0.367 -13.646 1.00 0.00 H new ATOM 0 HD12 LEU A 44 9.493 -1.367 -13.847 1.00 0.00 H new ATOM 0 HD13 LEU A 44 8.035 -0.846 -12.970 1.00 0.00 H new ATOM 0 HD21 LEU A 44 9.415 1.446 -11.443 1.00 0.00 H new ATOM 0 HD22 LEU A 44 8.313 0.275 -10.682 1.00 0.00 H new ATOM 0 HD23 LEU A 44 9.956 0.500 -10.037 1.00 0.00 H new ATOM 620 N THR A 45 12.542 -1.871 -12.848 1.00 0.00 N ATOM 621 CA THR A 45 13.877 -1.305 -12.992 1.00 0.00 C ATOM 622 C THR A 45 13.830 0.040 -13.708 1.00 0.00 C ATOM 623 O THR A 45 13.175 0.183 -14.741 1.00 0.00 O ATOM 624 CB THR A 45 14.809 -2.255 -13.770 1.00 0.00 C ATOM 625 OG1 THR A 45 14.209 -2.615 -15.019 1.00 0.00 O ATOM 626 CG2 THR A 45 15.100 -3.510 -12.961 1.00 0.00 C ATOM 0 H THR A 45 11.938 -1.739 -13.659 1.00 0.00 H new ATOM 0 HA THR A 45 14.271 -1.164 -11.985 1.00 0.00 H new ATOM 0 HB THR A 45 15.749 -1.735 -13.955 1.00 0.00 H new ATOM 0 HG1 THR A 45 13.732 -1.842 -15.388 1.00 0.00 H new ATOM 0 HG21 THR A 45 15.759 -4.165 -13.530 1.00 0.00 H new ATOM 0 HG22 THR A 45 15.583 -3.235 -12.023 1.00 0.00 H new ATOM 0 HG23 THR A 45 14.166 -4.031 -12.749 1.00 0.00 H new ATOM 634 N LEU A 46 14.528 1.024 -13.153 1.00 0.00 N ATOM 635 CA LEU A 46 14.567 2.360 -13.739 1.00 0.00 C ATOM 636 C LEU A 46 15.980 2.932 -13.699 1.00 0.00 C ATOM 637 O LEU A 46 16.560 3.110 -12.627 1.00 0.00 O ATOM 638 CB LEU A 46 13.606 3.291 -12.997 1.00 0.00 C ATOM 639 CG LEU A 46 13.409 4.678 -13.610 1.00 0.00 C ATOM 640 CD1 LEU A 46 12.060 5.253 -13.208 1.00 0.00 C ATOM 641 CD2 LEU A 46 14.535 5.612 -13.190 1.00 0.00 C ATOM 0 H LEU A 46 15.075 0.923 -12.298 1.00 0.00 H new ATOM 0 HA LEU A 46 14.257 2.282 -14.781 1.00 0.00 H new ATOM 0 HB2 LEU A 46 12.634 2.802 -12.934 1.00 0.00 H new ATOM 0 HB3 LEU A 46 13.967 3.415 -11.976 1.00 0.00 H new ATOM 0 HG LEU A 46 13.430 4.580 -14.695 1.00 0.00 H new ATOM 0 HD11 LEU A 46 11.938 6.240 -13.654 1.00 0.00 H new ATOM 0 HD12 LEU A 46 11.265 4.595 -13.559 1.00 0.00 H new ATOM 0 HD13 LEU A 46 12.009 5.336 -12.122 1.00 0.00 H new ATOM 0 HD21 LEU A 46 14.378 6.594 -13.636 1.00 0.00 H new ATOM 0 HD22 LEU A 46 14.546 5.704 -12.104 1.00 0.00 H new ATOM 0 HD23 LEU A 46 15.489 5.208 -13.529 1.00 0.00 H new ATOM 653 N THR A 47 16.530 3.220 -14.874 1.00 0.00 N ATOM 654 CA THR A 47 17.875 3.772 -14.974 1.00 0.00 C ATOM 655 C THR A 47 17.835 5.280 -15.198 1.00 0.00 C ATOM 656 O THR A 47 17.358 5.720 -16.243 1.00 0.00 O ATOM 657 CB THR A 47 18.669 3.116 -16.120 1.00 0.00 C ATOM 658 OG1 THR A 47 18.670 1.692 -15.961 1.00 0.00 O ATOM 659 CG2 THR A 47 20.100 3.629 -16.150 1.00 0.00 C ATOM 0 H THR A 47 16.064 3.080 -15.771 1.00 0.00 H new ATOM 0 HA THR A 47 18.374 3.560 -14.028 1.00 0.00 H new ATOM 0 HB THR A 47 18.188 3.376 -17.063 1.00 0.00 H new ATOM 0 HG1 THR A 47 19.175 1.281 -16.694 1.00 0.00 H new ATOM 0 HG21 THR A 47 20.641 3.152 -16.967 1.00 0.00 H new ATOM 0 HG22 THR A 47 20.096 4.709 -16.299 1.00 0.00 H new ATOM 0 HG23 THR A 47 20.590 3.395 -15.205 1.00 0.00 H new TER 667 THR A 47 HETATM 668 ZN ZN A 201 6.994 -7.937 5.244 1.00 0.00 ZN