USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 220 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 CYS N :NH3+ -128:sc= 0.106 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -2.09! K(o=-2.1!,f=-1.1) USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=-0.0039) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 THR OG1 : rot 32:sc=0.000912 USER MOD Single : A 18 SER OG : rot -67:sc= 0.0937 USER MOD Single : A 19 LYS NZ :NH3+ -107:sc= -1.17 (180deg=-2.59!) USER MOD Single : A 24 HIS : no HD1:sc= -0.0229 K(o=-0.023,f=-0.9) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -4.218 3.804 7.601 1.00 0.00 N ATOM 2 CA CYS A 1 -3.279 4.701 6.877 1.00 0.00 C ATOM 3 C CYS A 1 -3.644 6.150 7.053 1.00 0.00 C ATOM 4 O CYS A 1 -4.691 6.489 7.605 1.00 0.00 O ATOM 5 CB CYS A 1 -3.158 4.287 5.373 1.00 0.00 C ATOM 6 SG CYS A 1 -4.706 4.242 4.392 1.00 0.00 S ATOM 0 H1 CYS A 1 -3.679 3.151 8.204 1.00 0.00 H new ATOM 0 H2 CYS A 1 -4.857 4.374 8.192 1.00 0.00 H new ATOM 0 H3 CYS A 1 -4.777 3.259 6.914 1.00 0.00 H new ATOM 0 HA CYS A 1 -2.290 4.583 7.320 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.469 4.978 4.886 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.701 3.298 5.330 1.00 0.00 H new ATOM 13 N THR A 2 -2.754 7.050 6.562 1.00 0.00 N ATOM 14 CA THR A 2 -2.903 8.489 6.636 1.00 0.00 C ATOM 15 C THR A 2 -2.344 9.056 5.344 1.00 0.00 C ATOM 16 O THR A 2 -2.847 10.056 4.836 1.00 0.00 O ATOM 17 CB THR A 2 -2.284 9.081 7.919 1.00 0.00 C ATOM 18 OG1 THR A 2 -2.562 10.470 8.083 1.00 0.00 O ATOM 19 CG2 THR A 2 -0.762 8.819 8.037 1.00 0.00 C ATOM 0 H THR A 2 -1.894 6.765 6.094 1.00 0.00 H new ATOM 0 HA THR A 2 -3.952 8.773 6.721 1.00 0.00 H new ATOM 0 HB THR A 2 -2.775 8.546 8.732 1.00 0.00 H new ATOM 0 HG1 THR A 2 -2.148 10.791 8.911 1.00 0.00 H new ATOM 0 HG21 THR A 2 -0.387 9.260 8.960 1.00 0.00 H new ATOM 0 HG22 THR A 2 -0.577 7.745 8.047 1.00 0.00 H new ATOM 0 HG23 THR A 2 -0.249 9.267 7.186 1.00 0.00 H new ATOM 27 N THR A 3 -1.274 8.418 4.793 1.00 0.00 N ATOM 28 CA THR A 3 -0.572 8.823 3.588 1.00 0.00 C ATOM 29 C THR A 3 -0.503 7.604 2.693 1.00 0.00 C ATOM 30 O THR A 3 -0.790 6.487 3.117 1.00 0.00 O ATOM 31 CB THR A 3 0.831 9.399 3.861 1.00 0.00 C ATOM 32 OG1 THR A 3 1.602 8.587 4.746 1.00 0.00 O ATOM 33 CG2 THR A 3 0.689 10.811 4.470 1.00 0.00 C ATOM 0 H THR A 3 -0.878 7.576 5.210 1.00 0.00 H new ATOM 0 HA THR A 3 -1.115 9.639 3.111 1.00 0.00 H new ATOM 0 HB THR A 3 1.358 9.431 2.907 1.00 0.00 H new ATOM 0 HG1 THR A 3 2.482 8.997 4.883 1.00 0.00 H new ATOM 0 HG21 THR A 3 1.679 11.224 4.666 1.00 0.00 H new ATOM 0 HG22 THR A 3 0.158 11.457 3.771 1.00 0.00 H new ATOM 0 HG23 THR A 3 0.130 10.750 5.404 1.00 0.00 H new ATOM 41 N SER A 4 -0.050 7.816 1.422 1.00 0.00 N ATOM 42 CA SER A 4 0.218 6.837 0.375 1.00 0.00 C ATOM 43 C SER A 4 1.468 6.010 0.643 1.00 0.00 C ATOM 44 O SER A 4 1.564 4.872 0.194 1.00 0.00 O ATOM 45 CB SER A 4 0.280 7.501 -1.035 1.00 0.00 C ATOM 46 OG SER A 4 1.204 8.585 -1.103 1.00 0.00 O ATOM 0 H SER A 4 0.147 8.763 1.097 1.00 0.00 H new ATOM 0 HA SER A 4 -0.626 6.147 0.387 1.00 0.00 H new ATOM 0 HB2 SER A 4 0.558 6.748 -1.773 1.00 0.00 H new ATOM 0 HB3 SER A 4 -0.713 7.860 -1.305 1.00 0.00 H new ATOM 0 HG SER A 4 1.202 8.960 -2.008 1.00 0.00 H new ATOM 52 N LYS A 5 2.421 6.589 1.433 1.00 0.00 N ATOM 53 CA LYS A 5 3.707 6.046 1.846 1.00 0.00 C ATOM 54 C LYS A 5 3.609 5.195 3.106 1.00 0.00 C ATOM 55 O LYS A 5 4.607 4.652 3.576 1.00 0.00 O ATOM 56 CB LYS A 5 4.735 7.182 2.090 1.00 0.00 C ATOM 57 CG LYS A 5 4.871 8.131 0.885 1.00 0.00 C ATOM 58 CD LYS A 5 5.990 9.176 1.035 1.00 0.00 C ATOM 59 CE LYS A 5 5.721 10.216 2.133 1.00 0.00 C ATOM 60 NZ LYS A 5 6.806 11.224 2.184 1.00 0.00 N ATOM 0 H LYS A 5 2.276 7.523 1.817 1.00 0.00 H new ATOM 0 HA LYS A 5 4.040 5.407 1.028 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.435 7.756 2.967 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.708 6.744 2.314 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.058 7.539 -0.011 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.923 8.648 0.734 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.927 8.663 1.254 1.00 0.00 H new ATOM 0 HD3 LYS A 5 6.124 9.691 0.084 1.00 0.00 H new ATOM 0 HE2 LYS A 5 4.768 10.711 1.945 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.637 9.718 3.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 6.602 11.916 2.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.710 10.751 2.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 6.868 11.713 1.269 1.00 0.00 H new ATOM 74 N GLU A 6 2.369 5.057 3.657 1.00 0.00 N ATOM 75 CA GLU A 6 1.985 4.227 4.787 1.00 0.00 C ATOM 76 C GLU A 6 1.373 2.932 4.265 1.00 0.00 C ATOM 77 O GLU A 6 1.126 1.990 5.016 1.00 0.00 O ATOM 78 CB GLU A 6 0.989 4.998 5.705 1.00 0.00 C ATOM 79 CG GLU A 6 0.683 4.377 7.084 1.00 0.00 C ATOM 80 CD GLU A 6 1.967 4.222 7.900 1.00 0.00 C ATOM 81 OE1 GLU A 6 2.610 5.263 8.197 1.00 0.00 O ATOM 82 OE2 GLU A 6 2.318 3.060 8.238 1.00 0.00 O ATOM 0 H GLU A 6 1.571 5.568 3.281 1.00 0.00 H new ATOM 0 HA GLU A 6 2.862 3.983 5.387 1.00 0.00 H new ATOM 0 HB2 GLU A 6 1.383 6.001 5.865 1.00 0.00 H new ATOM 0 HB3 GLU A 6 0.048 5.108 5.167 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -0.024 5.007 7.624 1.00 0.00 H new ATOM 0 HG3 GLU A 6 0.208 3.404 6.954 1.00 0.00 H new ATOM 89 N CYS A 7 1.147 2.871 2.920 1.00 0.00 N ATOM 90 CA CYS A 7 0.648 1.734 2.171 1.00 0.00 C ATOM 91 C CYS A 7 1.726 1.244 1.230 1.00 0.00 C ATOM 92 O CYS A 7 1.442 0.555 0.254 1.00 0.00 O ATOM 93 CB CYS A 7 -0.618 2.101 1.357 1.00 0.00 C ATOM 94 SG CYS A 7 -1.986 2.610 2.437 1.00 0.00 S ATOM 0 H CYS A 7 1.327 3.674 2.317 1.00 0.00 H new ATOM 0 HA CYS A 7 0.379 0.951 2.880 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.383 2.908 0.663 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.927 1.244 0.758 1.00 0.00 H new ATOM 99 N TRP A 8 3.015 1.564 1.531 1.00 0.00 N ATOM 100 CA TRP A 8 4.189 1.003 0.884 1.00 0.00 C ATOM 101 C TRP A 8 4.798 0.076 1.898 1.00 0.00 C ATOM 102 O TRP A 8 4.930 0.448 3.063 1.00 0.00 O ATOM 103 CB TRP A 8 5.265 2.034 0.491 1.00 0.00 C ATOM 104 CG TRP A 8 4.854 3.092 -0.506 1.00 0.00 C ATOM 105 CD1 TRP A 8 3.691 3.334 -1.180 1.00 0.00 C ATOM 106 CD2 TRP A 8 5.759 4.136 -0.865 1.00 0.00 C ATOM 107 NE1 TRP A 8 3.781 4.518 -1.878 1.00 0.00 N ATOM 108 CE2 TRP A 8 5.064 5.010 -1.725 1.00 0.00 C ATOM 109 CE3 TRP A 8 7.074 4.363 -0.492 1.00 0.00 C ATOM 110 CZ2 TRP A 8 5.693 6.140 -2.241 1.00 0.00 C ATOM 111 CZ3 TRP A 8 7.708 5.502 -1.008 1.00 0.00 C ATOM 112 CH2 TRP A 8 7.028 6.377 -1.872 1.00 0.00 C ATOM 0 H TRP A 8 3.251 2.242 2.256 1.00 0.00 H new ATOM 0 HA TRP A 8 3.871 0.532 -0.046 1.00 0.00 H new ATOM 0 HB2 TRP A 8 5.606 2.534 1.398 1.00 0.00 H new ATOM 0 HB3 TRP A 8 6.121 1.495 0.083 1.00 0.00 H new ATOM 0 HD1 TRP A 8 2.825 2.689 -1.167 1.00 0.00 H new ATOM 0 HE1 TRP A 8 3.032 4.956 -2.414 1.00 0.00 H new ATOM 0 HE3 TRP A 8 7.592 3.687 0.172 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 5.171 6.814 -2.904 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 8.733 5.710 -0.738 1.00 0.00 H new ATOM 0 HH2 TRP A 8 7.540 7.246 -2.259 1.00 0.00 H new ATOM 123 N SER A 9 5.153 -1.167 1.457 1.00 0.00 N ATOM 124 CA SER A 9 5.703 -2.264 2.246 1.00 0.00 C ATOM 125 C SER A 9 4.628 -2.886 3.135 1.00 0.00 C ATOM 126 O SER A 9 4.765 -2.931 4.356 1.00 0.00 O ATOM 127 CB SER A 9 7.008 -1.898 3.014 1.00 0.00 C ATOM 128 OG SER A 9 8.046 -1.585 2.093 1.00 0.00 O ATOM 0 H SER A 9 5.048 -1.425 0.476 1.00 0.00 H new ATOM 0 HA SER A 9 6.024 -3.030 1.540 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.826 -1.048 3.671 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.312 -2.731 3.647 1.00 0.00 H new ATOM 0 HG SER A 9 8.862 -1.355 2.585 1.00 0.00 H new ATOM 134 N VAL A 10 3.501 -3.325 2.502 1.00 0.00 N ATOM 135 CA VAL A 10 2.273 -3.737 3.155 1.00 0.00 C ATOM 136 C VAL A 10 1.913 -5.096 2.621 1.00 0.00 C ATOM 137 O VAL A 10 1.736 -6.051 3.375 1.00 0.00 O ATOM 138 CB VAL A 10 1.152 -2.689 2.986 1.00 0.00 C ATOM 139 CG1 VAL A 10 0.763 -2.347 1.524 1.00 0.00 C ATOM 140 CG2 VAL A 10 -0.077 -3.029 3.858 1.00 0.00 C ATOM 0 H VAL A 10 3.446 -3.395 1.486 1.00 0.00 H new ATOM 0 HA VAL A 10 2.413 -3.807 4.234 1.00 0.00 H new ATOM 0 HB VAL A 10 1.590 -1.761 3.353 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -0.032 -1.602 1.524 1.00 0.00 H new ATOM 0 HG12 VAL A 10 1.632 -1.950 1.000 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.415 -3.249 1.020 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -0.846 -2.270 3.714 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.470 -4.004 3.569 1.00 0.00 H new ATOM 0 HG23 VAL A 10 0.217 -3.053 4.907 1.00 0.00 H new ATOM 150 N CYS A 11 1.812 -5.180 1.275 1.00 0.00 N ATOM 151 CA CYS A 11 1.470 -6.353 0.493 1.00 0.00 C ATOM 152 C CYS A 11 2.660 -6.779 -0.334 1.00 0.00 C ATOM 153 O CYS A 11 2.572 -7.736 -1.095 1.00 0.00 O ATOM 154 CB CYS A 11 0.265 -6.101 -0.445 1.00 0.00 C ATOM 155 SG CYS A 11 -1.305 -5.866 0.439 1.00 0.00 S ATOM 0 H CYS A 11 1.982 -4.367 0.683 1.00 0.00 H new ATOM 0 HA CYS A 11 1.190 -7.139 1.194 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.466 -5.219 -1.053 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.165 -6.944 -1.129 1.00 0.00 H new ATOM 160 N GLN A 12 3.819 -6.083 -0.181 1.00 0.00 N ATOM 161 CA GLN A 12 5.123 -6.470 -0.690 1.00 0.00 C ATOM 162 C GLN A 12 5.988 -6.885 0.489 1.00 0.00 C ATOM 163 O GLN A 12 7.196 -7.078 0.356 1.00 0.00 O ATOM 164 CB GLN A 12 5.776 -5.383 -1.589 1.00 0.00 C ATOM 165 CG GLN A 12 5.395 -3.917 -1.320 1.00 0.00 C ATOM 166 CD GLN A 12 6.447 -2.978 -1.932 1.00 0.00 C ATOM 167 OE1 GLN A 12 7.233 -3.373 -2.801 1.00 0.00 O ATOM 168 NE2 GLN A 12 6.435 -1.690 -1.471 1.00 0.00 N ATOM 0 H GLN A 12 3.849 -5.199 0.327 1.00 0.00 H new ATOM 0 HA GLN A 12 5.011 -7.320 -1.362 1.00 0.00 H new ATOM 0 HB2 GLN A 12 6.858 -5.472 -1.493 1.00 0.00 H new ATOM 0 HB3 GLN A 12 5.528 -5.610 -2.626 1.00 0.00 H new ATOM 0 HG2 GLN A 12 4.414 -3.704 -1.745 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.321 -3.743 -0.246 1.00 0.00 H new ATOM 0 HE21 GLN A 12 5.767 -1.412 -0.752 1.00 0.00 H new ATOM 0 HE22 GLN A 12 7.094 -1.008 -1.846 1.00 0.00 H new ATOM 177 N ARG A 13 5.330 -7.105 1.663 1.00 0.00 N ATOM 178 CA ARG A 13 5.805 -7.872 2.799 1.00 0.00 C ATOM 179 C ARG A 13 4.984 -9.150 2.918 1.00 0.00 C ATOM 180 O ARG A 13 5.258 -9.982 3.782 1.00 0.00 O ATOM 181 CB ARG A 13 5.717 -7.067 4.121 1.00 0.00 C ATOM 182 CG ARG A 13 6.785 -5.962 4.202 1.00 0.00 C ATOM 183 CD ARG A 13 6.820 -5.223 5.549 1.00 0.00 C ATOM 184 NE ARG A 13 7.273 -6.176 6.623 1.00 0.00 N ATOM 185 CZ ARG A 13 7.385 -5.820 7.939 1.00 0.00 C ATOM 186 NH1 ARG A 13 7.088 -4.553 8.350 1.00 0.00 N ATOM 187 NH2 ARG A 13 7.801 -6.746 8.852 1.00 0.00 N ATOM 0 H ARG A 13 4.401 -6.719 1.828 1.00 0.00 H new ATOM 0 HA ARG A 13 6.855 -8.110 2.631 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.727 -6.620 4.206 1.00 0.00 H new ATOM 0 HB3 ARG A 13 5.834 -7.746 4.966 1.00 0.00 H new ATOM 0 HG2 ARG A 13 7.764 -6.403 4.016 1.00 0.00 H new ATOM 0 HG3 ARG A 13 6.605 -5.238 3.407 1.00 0.00 H new ATOM 0 HD2 ARG A 13 7.497 -4.371 5.493 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.832 -4.830 5.788 1.00 0.00 H new ATOM 0 HE ARG A 13 7.507 -7.132 6.357 1.00 0.00 H new ATOM 0 HH11 ARG A 13 6.778 -3.857 7.672 1.00 0.00 H new ATOM 0 HH12 ARG A 13 7.176 -4.302 9.335 1.00 0.00 H new ATOM 0 HH21 ARG A 13 8.025 -7.694 8.551 1.00 0.00 H new ATOM 0 HH22 ARG A 13 7.887 -6.489 9.835 1.00 0.00 H new ATOM 201 N LEU A 14 3.957 -9.334 2.036 1.00 0.00 N ATOM 202 CA LEU A 14 3.094 -10.503 1.950 1.00 0.00 C ATOM 203 C LEU A 14 3.408 -11.244 0.670 1.00 0.00 C ATOM 204 O LEU A 14 3.522 -12.469 0.671 1.00 0.00 O ATOM 205 CB LEU A 14 1.580 -10.149 1.967 1.00 0.00 C ATOM 206 CG LEU A 14 1.105 -9.461 3.272 1.00 0.00 C ATOM 207 CD1 LEU A 14 -0.349 -8.967 3.133 1.00 0.00 C ATOM 208 CD2 LEU A 14 1.262 -10.358 4.516 1.00 0.00 C ATOM 0 H LEU A 14 3.716 -8.625 1.343 1.00 0.00 H new ATOM 0 HA LEU A 14 3.290 -11.116 2.830 1.00 0.00 H new ATOM 0 HB2 LEU A 14 1.362 -9.494 1.124 1.00 0.00 H new ATOM 0 HB3 LEU A 14 1.003 -11.062 1.819 1.00 0.00 H new ATOM 0 HG LEU A 14 1.757 -8.601 3.425 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.661 -8.488 4.061 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.413 -8.250 2.315 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.003 -9.814 2.925 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.913 -9.821 5.398 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.673 -11.266 4.387 1.00 0.00 H new ATOM 0 HD23 LEU A 14 2.312 -10.622 4.644 1.00 0.00 H new ATOM 220 N HIS A 15 3.540 -10.494 -0.462 1.00 0.00 N ATOM 221 CA HIS A 15 3.789 -10.999 -1.800 1.00 0.00 C ATOM 222 C HIS A 15 5.238 -10.715 -2.145 1.00 0.00 C ATOM 223 O HIS A 15 6.123 -11.345 -1.570 1.00 0.00 O ATOM 224 CB HIS A 15 2.786 -10.440 -2.848 1.00 0.00 C ATOM 225 CG HIS A 15 1.351 -10.613 -2.417 1.00 0.00 C ATOM 226 ND1 HIS A 15 0.794 -11.824 -2.059 1.00 0.00 N ATOM 227 CD2 HIS A 15 0.358 -9.693 -2.263 1.00 0.00 C ATOM 228 CE1 HIS A 15 -0.492 -11.575 -1.706 1.00 0.00 C ATOM 229 NE2 HIS A 15 -0.802 -10.298 -1.812 1.00 0.00 N ATOM 0 H HIS A 15 3.469 -9.477 -0.440 1.00 0.00 H new ATOM 0 HA HIS A 15 3.622 -12.076 -1.824 1.00 0.00 H new ATOM 0 HB2 HIS A 15 2.988 -9.382 -3.013 1.00 0.00 H new ATOM 0 HB3 HIS A 15 2.940 -10.946 -3.801 1.00 0.00 H new ATOM 0 HD2 HIS A 15 0.462 -8.637 -2.465 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -1.183 -12.336 -1.376 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -1.697 -9.855 -1.607 1.00 0.00 H new ATOM 237 N ASN A 16 5.527 -9.770 -3.084 1.00 0.00 N ATOM 238 CA ASN A 16 6.882 -9.471 -3.520 1.00 0.00 C ATOM 239 C ASN A 16 6.982 -8.010 -3.860 1.00 0.00 C ATOM 240 O ASN A 16 7.769 -7.293 -3.243 1.00 0.00 O ATOM 241 CB ASN A 16 7.371 -10.299 -4.756 1.00 0.00 C ATOM 242 CG ASN A 16 7.535 -11.790 -4.416 1.00 0.00 C ATOM 243 OD1 ASN A 16 6.747 -12.628 -4.869 1.00 0.00 O ATOM 244 ND2 ASN A 16 8.590 -12.107 -3.606 1.00 0.00 N ATOM 0 H ASN A 16 4.814 -9.206 -3.547 1.00 0.00 H new ATOM 0 HA ASN A 16 7.526 -9.748 -2.686 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.658 -10.189 -5.573 1.00 0.00 H new ATOM 0 HB3 ASN A 16 8.322 -9.900 -5.108 1.00 0.00 H new ATOM 0 HD21 ASN A 16 8.759 -13.079 -3.346 1.00 0.00 H new ATOM 0 HD22 ASN A 16 9.208 -11.372 -3.262 1.00 0.00 H new ATOM 251 N THR A 17 6.211 -7.536 -4.877 1.00 0.00 N ATOM 252 CA THR A 17 6.183 -6.156 -5.327 1.00 0.00 C ATOM 253 C THR A 17 4.732 -5.743 -5.317 1.00 0.00 C ATOM 254 O THR A 17 3.875 -6.414 -5.892 1.00 0.00 O ATOM 255 CB THR A 17 6.838 -5.903 -6.691 1.00 0.00 C ATOM 256 OG1 THR A 17 6.406 -6.817 -7.699 1.00 0.00 O ATOM 257 CG2 THR A 17 8.372 -6.007 -6.542 1.00 0.00 C ATOM 0 H THR A 17 5.581 -8.138 -5.408 1.00 0.00 H new ATOM 0 HA THR A 17 6.791 -5.553 -4.652 1.00 0.00 H new ATOM 0 HB THR A 17 6.537 -4.905 -7.011 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.478 -7.079 -7.526 1.00 0.00 H new ATOM 0 HG21 THR A 17 8.844 -5.828 -7.508 1.00 0.00 H new ATOM 0 HG22 THR A 17 8.719 -5.263 -5.825 1.00 0.00 H new ATOM 0 HG23 THR A 17 8.636 -7.003 -6.188 1.00 0.00 H new ATOM 265 N SER A 18 4.451 -4.600 -4.638 1.00 0.00 N ATOM 266 CA SER A 18 3.137 -4.014 -4.497 1.00 0.00 C ATOM 267 C SER A 18 3.268 -2.518 -4.484 1.00 0.00 C ATOM 268 O SER A 18 4.143 -1.954 -3.831 1.00 0.00 O ATOM 269 CB SER A 18 2.218 -4.521 -3.350 1.00 0.00 C ATOM 270 OG SER A 18 1.912 -5.898 -3.523 1.00 0.00 O ATOM 0 H SER A 18 5.175 -4.059 -4.165 1.00 0.00 H new ATOM 0 HA SER A 18 2.592 -4.370 -5.371 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.711 -4.371 -2.389 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.297 -3.938 -3.331 1.00 0.00 H new ATOM 0 HG SER A 18 1.350 -6.011 -4.318 1.00 0.00 H new ATOM 276 N LYS A 19 2.351 -1.838 -5.227 1.00 0.00 N ATOM 277 CA LYS A 19 2.228 -0.396 -5.326 1.00 0.00 C ATOM 278 C LYS A 19 0.926 -0.046 -4.650 1.00 0.00 C ATOM 279 O LYS A 19 -0.136 -0.521 -5.045 1.00 0.00 O ATOM 280 CB LYS A 19 2.234 0.084 -6.802 1.00 0.00 C ATOM 281 CG LYS A 19 2.070 1.599 -7.071 1.00 0.00 C ATOM 282 CD LYS A 19 3.305 2.496 -6.840 1.00 0.00 C ATOM 283 CE LYS A 19 3.406 3.188 -5.466 1.00 0.00 C ATOM 284 NZ LYS A 19 4.051 2.336 -4.442 1.00 0.00 N ATOM 0 H LYS A 19 1.655 -2.324 -5.792 1.00 0.00 H new ATOM 0 HA LYS A 19 3.075 0.099 -4.851 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.173 -0.236 -7.254 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.433 -0.437 -7.327 1.00 0.00 H new ATOM 0 HG2 LYS A 19 1.750 1.725 -8.105 1.00 0.00 H new ATOM 0 HG3 LYS A 19 1.262 1.968 -6.440 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.199 1.889 -6.983 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.316 3.266 -7.611 1.00 0.00 H new ATOM 0 HE2 LYS A 19 3.972 4.114 -5.571 1.00 0.00 H new ATOM 0 HE3 LYS A 19 2.407 3.462 -5.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 3.333 1.996 -3.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 4.506 1.523 -4.904 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 4.768 2.890 -3.931 1.00 0.00 H new ATOM 298 N GLY A 20 0.998 0.790 -3.585 1.00 0.00 N ATOM 299 CA GLY A 20 -0.121 1.074 -2.720 1.00 0.00 C ATOM 300 C GLY A 20 -0.262 2.538 -2.489 1.00 0.00 C ATOM 301 O GLY A 20 0.697 3.305 -2.567 1.00 0.00 O ATOM 0 H GLY A 20 1.853 1.279 -3.319 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -1.036 0.683 -3.164 1.00 0.00 H new ATOM 0 HA3 GLY A 20 0.014 0.564 -1.766 1.00 0.00 H new ATOM 305 N TRP A 21 -1.515 2.943 -2.178 1.00 0.00 N ATOM 306 CA TRP A 21 -1.901 4.267 -1.786 1.00 0.00 C ATOM 307 C TRP A 21 -3.029 4.073 -0.801 1.00 0.00 C ATOM 308 O TRP A 21 -3.513 2.961 -0.599 1.00 0.00 O ATOM 309 CB TRP A 21 -2.302 5.165 -2.992 1.00 0.00 C ATOM 310 CG TRP A 21 -3.349 4.597 -3.948 1.00 0.00 C ATOM 311 CD1 TRP A 21 -4.708 4.688 -3.840 1.00 0.00 C ATOM 312 CD2 TRP A 21 -3.088 3.796 -5.116 1.00 0.00 C ATOM 313 NE1 TRP A 21 -5.319 3.982 -4.849 1.00 0.00 N ATOM 314 CE2 TRP A 21 -4.344 3.428 -5.648 1.00 0.00 C ATOM 315 CE3 TRP A 21 -1.902 3.377 -5.715 1.00 0.00 C ATOM 316 CZ2 TRP A 21 -4.434 2.633 -6.784 1.00 0.00 C ATOM 317 CZ3 TRP A 21 -1.995 2.581 -6.866 1.00 0.00 C ATOM 318 CH2 TRP A 21 -3.242 2.220 -7.395 1.00 0.00 C ATOM 0 H TRP A 21 -2.307 2.301 -2.203 1.00 0.00 H new ATOM 0 HA TRP A 21 -1.067 4.806 -1.337 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -2.674 6.112 -2.603 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -1.402 5.388 -3.565 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -5.229 5.237 -3.070 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -6.325 3.885 -4.983 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -0.942 3.656 -5.306 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -5.394 2.342 -7.184 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -1.092 2.241 -7.352 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -3.285 1.614 -8.288 1.00 0.00 H new ATOM 329 N CYS A 22 -3.467 5.182 -0.160 1.00 0.00 N ATOM 330 CA CYS A 22 -4.460 5.220 0.894 1.00 0.00 C ATOM 331 C CYS A 22 -5.697 5.881 0.323 1.00 0.00 C ATOM 332 O CYS A 22 -5.611 6.963 -0.257 1.00 0.00 O ATOM 333 CB CYS A 22 -3.882 6.040 2.084 1.00 0.00 C ATOM 334 SG CYS A 22 -4.887 6.103 3.609 1.00 0.00 S ATOM 0 H CYS A 22 -3.109 6.109 -0.388 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.715 4.224 1.256 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.906 5.627 2.338 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.717 7.062 1.744 1.00 0.00 H new ATOM 339 N ASP A 23 -6.885 5.234 0.494 1.00 0.00 N ATOM 340 CA ASP A 23 -8.181 5.722 0.066 1.00 0.00 C ATOM 341 C ASP A 23 -8.917 6.253 1.282 1.00 0.00 C ATOM 342 O ASP A 23 -8.821 7.440 1.592 1.00 0.00 O ATOM 343 CB ASP A 23 -9.002 4.602 -0.651 1.00 0.00 C ATOM 344 CG ASP A 23 -8.632 4.459 -2.134 1.00 0.00 C ATOM 345 OD1 ASP A 23 -7.724 5.183 -2.618 1.00 0.00 O ATOM 346 OD2 ASP A 23 -9.286 3.620 -2.809 1.00 0.00 O ATOM 0 H ASP A 23 -6.942 4.325 0.954 1.00 0.00 H new ATOM 0 HA ASP A 23 -8.049 6.523 -0.661 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -8.833 3.652 -0.145 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -10.066 4.824 -0.565 1.00 0.00 H new ATOM 351 N HIS A 24 -9.696 5.385 1.975 1.00 0.00 N ATOM 352 CA HIS A 24 -10.597 5.770 3.045 1.00 0.00 C ATOM 353 C HIS A 24 -10.708 4.598 3.983 1.00 0.00 C ATOM 354 O HIS A 24 -10.627 4.752 5.200 1.00 0.00 O ATOM 355 CB HIS A 24 -12.025 6.166 2.562 1.00 0.00 C ATOM 356 CG HIS A 24 -12.052 7.385 1.678 1.00 0.00 C ATOM 357 ND1 HIS A 24 -12.076 7.355 0.299 1.00 0.00 N ATOM 358 CD2 HIS A 24 -12.035 8.702 2.018 1.00 0.00 C ATOM 359 CE1 HIS A 24 -12.073 8.645 -0.121 1.00 0.00 C ATOM 360 NE2 HIS A 24 -12.048 9.498 0.886 1.00 0.00 N ATOM 0 H HIS A 24 -9.702 4.382 1.788 1.00 0.00 H new ATOM 0 HA HIS A 24 -10.182 6.658 3.522 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -12.461 5.326 2.021 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -12.656 6.346 3.432 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -12.014 9.075 3.031 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -12.089 8.940 -1.160 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -12.040 10.517 0.840 1.00 0.00 H new ATOM 368 N ARG A 25 -10.917 3.383 3.403 1.00 0.00 N ATOM 369 CA ARG A 25 -11.176 2.109 4.046 1.00 0.00 C ATOM 370 C ARG A 25 -9.930 1.413 4.566 1.00 0.00 C ATOM 371 O ARG A 25 -10.009 0.563 5.452 1.00 0.00 O ATOM 372 CB ARG A 25 -11.926 1.173 3.058 1.00 0.00 C ATOM 373 CG ARG A 25 -11.157 0.840 1.760 1.00 0.00 C ATOM 374 CD ARG A 25 -11.973 1.020 0.470 1.00 0.00 C ATOM 375 NE ARG A 25 -12.257 2.490 0.292 1.00 0.00 N ATOM 376 CZ ARG A 25 -12.738 3.029 -0.870 1.00 0.00 C ATOM 377 NH1 ARG A 25 -12.973 2.247 -1.962 1.00 0.00 N ATOM 378 NH2 ARG A 25 -12.981 4.369 -0.936 1.00 0.00 N ATOM 0 H ARG A 25 -10.903 3.286 2.388 1.00 0.00 H new ATOM 0 HA ARG A 25 -11.789 2.325 4.921 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -12.161 0.241 3.572 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -12.875 1.638 2.791 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -10.271 1.473 1.705 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -10.809 -0.192 1.814 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -11.420 0.633 -0.386 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -12.905 0.457 0.528 1.00 0.00 H new ATOM 0 HE ARG A 25 -12.081 3.115 1.079 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -12.790 1.244 -1.920 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -13.332 2.665 -2.821 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -12.804 4.960 -0.124 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -13.340 4.780 -1.798 1.00 0.00 H new ATOM 392 N GLY A 26 -8.749 1.762 3.996 1.00 0.00 N ATOM 393 CA GLY A 26 -7.488 1.144 4.314 1.00 0.00 C ATOM 394 C GLY A 26 -6.595 1.397 3.150 1.00 0.00 C ATOM 395 O GLY A 26 -6.780 2.351 2.393 1.00 0.00 O ATOM 0 H GLY A 26 -8.672 2.497 3.293 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.067 1.566 5.226 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -7.611 0.075 4.485 1.00 0.00 H new ATOM 399 N CYS A 27 -5.586 0.502 2.983 1.00 0.00 N ATOM 400 CA CYS A 27 -4.603 0.502 1.916 1.00 0.00 C ATOM 401 C CYS A 27 -5.097 -0.280 0.718 1.00 0.00 C ATOM 402 O CYS A 27 -5.970 -1.142 0.812 1.00 0.00 O ATOM 403 CB CYS A 27 -3.251 -0.114 2.380 1.00 0.00 C ATOM 404 SG CYS A 27 -2.365 0.955 3.549 1.00 0.00 S ATOM 0 H CYS A 27 -5.447 -0.271 3.634 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.448 1.545 1.639 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.437 -1.081 2.847 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.621 -0.296 1.510 1.00 0.00 H new ATOM 409 N ILE A 28 -4.487 0.049 -0.449 1.00 0.00 N ATOM 410 CA ILE A 28 -4.712 -0.499 -1.766 1.00 0.00 C ATOM 411 C ILE A 28 -3.432 -1.256 -2.051 1.00 0.00 C ATOM 412 O ILE A 28 -2.352 -0.784 -1.706 1.00 0.00 O ATOM 413 CB ILE A 28 -4.984 0.617 -2.787 1.00 0.00 C ATOM 414 CG1 ILE A 28 -6.251 1.430 -2.393 1.00 0.00 C ATOM 415 CG2 ILE A 28 -5.091 0.050 -4.221 1.00 0.00 C ATOM 416 CD1 ILE A 28 -7.577 0.709 -2.639 1.00 0.00 C ATOM 0 H ILE A 28 -3.766 0.770 -0.469 1.00 0.00 H new ATOM 0 HA ILE A 28 -5.589 -1.143 -1.829 1.00 0.00 H new ATOM 0 HB ILE A 28 -4.136 1.302 -2.775 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -6.185 1.689 -1.336 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -6.253 2.366 -2.952 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -5.284 0.863 -4.920 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -4.157 -0.444 -4.488 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -5.908 -0.670 -4.268 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -8.403 1.352 -2.335 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -7.672 0.474 -3.699 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -7.603 -0.213 -2.059 1.00 0.00 H new ATOM 428 N CYS A 29 -3.525 -2.469 -2.657 1.00 0.00 N ATOM 429 CA CYS A 29 -2.402 -3.314 -2.977 1.00 0.00 C ATOM 430 C CYS A 29 -2.565 -3.718 -4.422 1.00 0.00 C ATOM 431 O CYS A 29 -3.527 -4.397 -4.782 1.00 0.00 O ATOM 432 CB CYS A 29 -2.362 -4.571 -2.075 1.00 0.00 C ATOM 433 SG CYS A 29 -1.986 -4.130 -0.350 1.00 0.00 S ATOM 0 H CYS A 29 -4.419 -2.874 -2.934 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.467 -2.778 -2.811 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.322 -5.086 -2.121 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.610 -5.266 -2.448 1.00 0.00 H new ATOM 438 N GLU A 30 -1.593 -3.303 -5.279 1.00 0.00 N ATOM 439 CA GLU A 30 -1.515 -3.601 -6.700 1.00 0.00 C ATOM 440 C GLU A 30 -0.235 -4.376 -6.913 1.00 0.00 C ATOM 441 O GLU A 30 0.265 -5.032 -6.002 1.00 0.00 O ATOM 442 CB GLU A 30 -1.539 -2.316 -7.581 1.00 0.00 C ATOM 443 CG GLU A 30 -2.766 -1.410 -7.358 1.00 0.00 C ATOM 444 CD GLU A 30 -4.062 -2.147 -7.694 1.00 0.00 C ATOM 445 OE1 GLU A 30 -4.206 -2.590 -8.865 1.00 0.00 O ATOM 446 OE2 GLU A 30 -4.928 -2.272 -6.787 1.00 0.00 O ATOM 0 H GLU A 30 -0.814 -2.725 -4.963 1.00 0.00 H new ATOM 0 HA GLU A 30 -2.387 -4.180 -7.004 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -0.636 -1.738 -7.383 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -1.506 -2.610 -8.630 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -2.792 -1.077 -6.321 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -2.680 -0.517 -7.978 1.00 0.00 H new ATOM 453 N SER A 31 0.318 -4.304 -8.146 1.00 0.00 N ATOM 454 CA SER A 31 1.609 -4.838 -8.529 1.00 0.00 C ATOM 455 C SER A 31 2.596 -3.656 -8.581 1.00 0.00 C ATOM 456 O SER A 31 3.714 -3.792 -8.018 1.00 0.00 O ATOM 457 CB SER A 31 1.558 -5.534 -9.913 1.00 0.00 C ATOM 458 OG SER A 31 2.789 -6.174 -10.229 1.00 0.00 O ATOM 459 OXT SER A 31 2.248 -2.616 -9.202 1.00 0.00 O ATOM 0 H SER A 31 -0.160 -3.848 -8.923 1.00 0.00 H new ATOM 0 HA SER A 31 1.919 -5.590 -7.804 1.00 0.00 H new ATOM 0 HB2 SER A 31 0.754 -6.270 -9.920 1.00 0.00 H new ATOM 0 HB3 SER A 31 1.324 -4.798 -10.682 1.00 0.00 H new ATOM 0 HG SER A 31 2.719 -6.603 -11.107 1.00 0.00 H new TER 465 SER A 31