USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=10 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 Set 1.1: A 17 THR OG1 : rot 38:sc= 0.00205 USER MOD Set 1.2: A 31 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 9 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 12 GLN : amide:sc= -0.0757 X(o=-0.076,f=0.018) USER MOD Single : A 1 CYS N :NH3+ -147:sc= 0.0424 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot -10:sc= 0.12 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ -116:sc= 0.0741 (180deg=-0.0045) USER MOD Single : A 15 HIS : no HD1:sc= -0.0338 X(o=-0.034,f=-0.0036) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.26) USER MOD Single : A 18 SER OG : rot 60:sc= 0.323 USER MOD Single : A 19 LYS NZ :NH3+ -114:sc= 0.639 (180deg=0) USER MOD Single : A 24 HIS : no HD1:sc= 0.0375 X(o=0.038,f=-0.2) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -3.667 4.315 7.620 1.00 0.00 N ATOM 2 CA CYS A 1 -2.887 5.126 6.650 1.00 0.00 C ATOM 3 C CYS A 1 -3.359 6.554 6.643 1.00 0.00 C ATOM 4 O CYS A 1 -4.535 6.838 6.870 1.00 0.00 O ATOM 5 CB CYS A 1 -2.901 4.467 5.230 1.00 0.00 C ATOM 6 SG CYS A 1 -4.529 4.157 4.446 1.00 0.00 S ATOM 0 H1 CYS A 1 -3.055 3.580 8.029 1.00 0.00 H new ATOM 0 H2 CYS A 1 -4.024 4.930 8.379 1.00 0.00 H new ATOM 0 H3 CYS A 1 -4.469 3.867 7.132 1.00 0.00 H new ATOM 0 HA CYS A 1 -1.845 5.147 6.968 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.323 5.103 4.560 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.375 3.515 5.298 1.00 0.00 H new ATOM 13 N THR A 2 -2.422 7.502 6.365 1.00 0.00 N ATOM 14 CA THR A 2 -2.631 8.930 6.350 1.00 0.00 C ATOM 15 C THR A 2 -2.442 9.471 4.940 1.00 0.00 C ATOM 16 O THR A 2 -3.153 10.389 4.537 1.00 0.00 O ATOM 17 CB THR A 2 -1.704 9.632 7.349 1.00 0.00 C ATOM 18 OG1 THR A 2 -0.358 9.161 7.294 1.00 0.00 O ATOM 19 CG2 THR A 2 -2.253 9.416 8.776 1.00 0.00 C ATOM 0 H THR A 2 -1.460 7.251 6.137 1.00 0.00 H new ATOM 0 HA THR A 2 -3.655 9.136 6.660 1.00 0.00 H new ATOM 0 HB THR A 2 -1.685 10.689 7.083 1.00 0.00 H new ATOM 0 HG1 THR A 2 0.185 9.645 7.951 1.00 0.00 H new ATOM 0 HG21 THR A 2 -1.601 9.911 9.496 1.00 0.00 H new ATOM 0 HG22 THR A 2 -3.257 9.835 8.847 1.00 0.00 H new ATOM 0 HG23 THR A 2 -2.289 8.349 8.994 1.00 0.00 H new ATOM 27 N THR A 3 -1.440 8.944 4.179 1.00 0.00 N ATOM 28 CA THR A 3 -0.981 9.508 2.917 1.00 0.00 C ATOM 29 C THR A 3 -1.085 8.480 1.803 1.00 0.00 C ATOM 30 O THR A 3 -1.987 8.557 0.971 1.00 0.00 O ATOM 31 CB THR A 3 0.420 10.145 3.000 1.00 0.00 C ATOM 32 OG1 THR A 3 1.373 9.320 3.672 1.00 0.00 O ATOM 33 CG2 THR A 3 0.316 11.488 3.754 1.00 0.00 C ATOM 0 H THR A 3 -0.933 8.101 4.448 1.00 0.00 H new ATOM 0 HA THR A 3 -1.649 10.335 2.679 1.00 0.00 H new ATOM 0 HB THR A 3 0.770 10.282 1.977 1.00 0.00 H new ATOM 0 HG1 THR A 3 0.913 8.563 4.091 1.00 0.00 H new ATOM 0 HG21 THR A 3 1.303 11.947 3.818 1.00 0.00 H new ATOM 0 HG22 THR A 3 -0.360 12.155 3.218 1.00 0.00 H new ATOM 0 HG23 THR A 3 -0.068 11.312 4.759 1.00 0.00 H new ATOM 41 N SER A 4 -0.116 7.532 1.744 1.00 0.00 N ATOM 42 CA SER A 4 0.168 6.711 0.584 1.00 0.00 C ATOM 43 C SER A 4 1.274 5.757 0.990 1.00 0.00 C ATOM 44 O SER A 4 1.254 4.591 0.608 1.00 0.00 O ATOM 45 CB SER A 4 0.599 7.535 -0.683 1.00 0.00 C ATOM 46 OG SER A 4 0.714 6.746 -1.866 1.00 0.00 O ATOM 0 H SER A 4 0.495 7.327 2.534 1.00 0.00 H new ATOM 0 HA SER A 4 -0.743 6.191 0.288 1.00 0.00 H new ATOM 0 HB2 SER A 4 -0.129 8.328 -0.855 1.00 0.00 H new ATOM 0 HB3 SER A 4 1.556 8.018 -0.484 1.00 0.00 H new ATOM 0 HG SER A 4 0.983 7.317 -2.615 1.00 0.00 H new ATOM 52 N LYS A 5 2.284 6.261 1.766 1.00 0.00 N ATOM 53 CA LYS A 5 3.533 5.622 2.175 1.00 0.00 C ATOM 54 C LYS A 5 3.386 4.546 3.249 1.00 0.00 C ATOM 55 O LYS A 5 4.305 3.766 3.497 1.00 0.00 O ATOM 56 CB LYS A 5 4.524 6.729 2.635 1.00 0.00 C ATOM 57 CG LYS A 5 5.980 6.300 2.892 1.00 0.00 C ATOM 58 CD LYS A 5 6.914 7.497 3.143 1.00 0.00 C ATOM 59 CE LYS A 5 8.348 7.096 3.520 1.00 0.00 C ATOM 60 NZ LYS A 5 9.010 6.352 2.424 1.00 0.00 N ATOM 0 H LYS A 5 2.218 7.207 2.142 1.00 0.00 H new ATOM 0 HA LYS A 5 3.912 5.085 1.306 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.530 7.514 1.878 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.135 7.173 3.551 1.00 0.00 H new ATOM 0 HG2 LYS A 5 6.012 5.632 3.753 1.00 0.00 H new ATOM 0 HG3 LYS A 5 6.344 5.733 2.035 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.944 8.117 2.247 1.00 0.00 H new ATOM 0 HD3 LYS A 5 6.496 8.111 3.941 1.00 0.00 H new ATOM 0 HE2 LYS A 5 8.926 7.989 3.756 1.00 0.00 H new ATOM 0 HE3 LYS A 5 8.330 6.481 4.420 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 9.221 5.384 2.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 8.379 6.317 1.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 9.895 6.832 2.164 1.00 0.00 H new ATOM 74 N GLU A 6 2.181 4.459 3.886 1.00 0.00 N ATOM 75 CA GLU A 6 1.795 3.485 4.899 1.00 0.00 C ATOM 76 C GLU A 6 1.069 2.312 4.251 1.00 0.00 C ATOM 77 O GLU A 6 0.667 1.367 4.927 1.00 0.00 O ATOM 78 CB GLU A 6 0.882 4.092 6.004 1.00 0.00 C ATOM 79 CG GLU A 6 1.520 5.217 6.850 1.00 0.00 C ATOM 80 CD GLU A 6 1.660 6.518 6.058 1.00 0.00 C ATOM 81 OE1 GLU A 6 0.643 6.949 5.453 1.00 0.00 O ATOM 82 OE2 GLU A 6 2.782 7.089 6.039 1.00 0.00 O ATOM 0 H GLU A 6 1.426 5.113 3.680 1.00 0.00 H new ATOM 0 HA GLU A 6 2.718 3.151 5.374 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -0.019 4.483 5.532 1.00 0.00 H new ATOM 0 HB3 GLU A 6 0.569 3.291 6.673 1.00 0.00 H new ATOM 0 HG2 GLU A 6 0.910 5.395 7.736 1.00 0.00 H new ATOM 0 HG3 GLU A 6 2.502 4.897 7.198 1.00 0.00 H new ATOM 89 N CYS A 7 0.910 2.364 2.898 1.00 0.00 N ATOM 90 CA CYS A 7 0.360 1.333 2.040 1.00 0.00 C ATOM 91 C CYS A 7 1.454 0.836 1.123 1.00 0.00 C ATOM 92 O CYS A 7 1.193 0.150 0.138 1.00 0.00 O ATOM 93 CB CYS A 7 -0.836 1.853 1.202 1.00 0.00 C ATOM 94 SG CYS A 7 -2.193 2.439 2.261 1.00 0.00 S ATOM 0 H CYS A 7 1.187 3.189 2.367 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.014 0.523 2.667 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.502 2.665 0.556 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.199 1.057 0.552 1.00 0.00 H new ATOM 99 N TRP A 8 2.732 1.152 1.470 1.00 0.00 N ATOM 100 CA TRP A 8 3.938 0.608 0.876 1.00 0.00 C ATOM 101 C TRP A 8 4.494 -0.319 1.922 1.00 0.00 C ATOM 102 O TRP A 8 4.534 0.048 3.096 1.00 0.00 O ATOM 103 CB TRP A 8 5.023 1.657 0.562 1.00 0.00 C ATOM 104 CG TRP A 8 4.627 2.782 -0.362 1.00 0.00 C ATOM 105 CD1 TRP A 8 3.478 3.076 -1.041 1.00 0.00 C ATOM 106 CD2 TRP A 8 5.534 3.856 -0.608 1.00 0.00 C ATOM 107 NE1 TRP A 8 3.591 4.299 -1.659 1.00 0.00 N ATOM 108 CE2 TRP A 8 4.860 4.791 -1.418 1.00 0.00 C ATOM 109 CE3 TRP A 8 6.837 4.060 -0.181 1.00 0.00 C ATOM 110 CZ2 TRP A 8 5.492 5.965 -1.818 1.00 0.00 C ATOM 111 CZ3 TRP A 8 7.480 5.234 -0.594 1.00 0.00 C ATOM 112 CH2 TRP A 8 6.815 6.175 -1.398 1.00 0.00 C ATOM 0 H TRP A 8 2.935 1.826 2.208 1.00 0.00 H new ATOM 0 HA TRP A 8 3.682 0.144 -0.076 1.00 0.00 H new ATOM 0 HB2 TRP A 8 5.359 2.092 1.503 1.00 0.00 H new ATOM 0 HB3 TRP A 8 5.878 1.142 0.125 1.00 0.00 H new ATOM 0 HD1 TRP A 8 2.607 2.439 -1.086 1.00 0.00 H new ATOM 0 HE1 TRP A 8 2.863 4.764 -2.202 1.00 0.00 H new ATOM 0 HE3 TRP A 8 7.339 3.339 0.448 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 4.981 6.691 -2.432 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 8.500 5.418 -0.291 1.00 0.00 H new ATOM 0 HH2 TRP A 8 7.330 7.075 -1.698 1.00 0.00 H new ATOM 123 N SER A 9 4.909 -1.550 1.508 1.00 0.00 N ATOM 124 CA SER A 9 5.420 -2.629 2.349 1.00 0.00 C ATOM 125 C SER A 9 4.310 -3.300 3.152 1.00 0.00 C ATOM 126 O SER A 9 4.433 -3.513 4.357 1.00 0.00 O ATOM 127 CB SER A 9 6.651 -2.238 3.222 1.00 0.00 C ATOM 128 OG SER A 9 7.746 -1.863 2.396 1.00 0.00 O ATOM 0 H SER A 9 4.888 -1.812 0.523 1.00 0.00 H new ATOM 0 HA SER A 9 5.811 -3.375 1.657 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.388 -1.413 3.884 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.936 -3.077 3.856 1.00 0.00 H new ATOM 0 HG SER A 9 8.511 -1.619 2.958 1.00 0.00 H new ATOM 134 N VAL A 10 3.180 -3.610 2.455 1.00 0.00 N ATOM 135 CA VAL A 10 1.929 -4.093 3.020 1.00 0.00 C ATOM 136 C VAL A 10 1.576 -5.394 2.344 1.00 0.00 C ATOM 137 O VAL A 10 1.269 -6.389 2.994 1.00 0.00 O ATOM 138 CB VAL A 10 0.819 -3.028 2.926 1.00 0.00 C ATOM 139 CG1 VAL A 10 0.351 -2.669 1.493 1.00 0.00 C ATOM 140 CG2 VAL A 10 -0.365 -3.383 3.852 1.00 0.00 C ATOM 0 H VAL A 10 3.136 -3.519 1.440 1.00 0.00 H new ATOM 0 HA VAL A 10 2.042 -4.284 4.087 1.00 0.00 H new ATOM 0 HB VAL A 10 1.284 -2.108 3.279 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -0.431 -1.911 1.545 1.00 0.00 H new ATOM 0 HG12 VAL A 10 1.194 -2.282 0.921 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.040 -3.561 1.004 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.135 -2.616 3.768 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.779 -4.348 3.559 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -0.017 -3.436 4.884 1.00 0.00 H new ATOM 150 N CYS A 11 1.630 -5.375 0.991 1.00 0.00 N ATOM 151 CA CYS A 11 1.377 -6.466 0.069 1.00 0.00 C ATOM 152 C CYS A 11 2.657 -6.776 -0.684 1.00 0.00 C ATOM 153 O CYS A 11 2.677 -7.616 -1.577 1.00 0.00 O ATOM 154 CB CYS A 11 0.273 -6.090 -0.951 1.00 0.00 C ATOM 155 SG CYS A 11 -1.401 -6.031 -0.247 1.00 0.00 S ATOM 0 H CYS A 11 1.873 -4.518 0.493 1.00 0.00 H new ATOM 0 HA CYS A 11 1.042 -7.333 0.638 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.508 -5.117 -1.382 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.287 -6.812 -1.767 1.00 0.00 H new ATOM 160 N GLN A 12 3.760 -6.064 -0.341 1.00 0.00 N ATOM 161 CA GLN A 12 5.086 -6.149 -0.926 1.00 0.00 C ATOM 162 C GLN A 12 5.969 -6.925 0.028 1.00 0.00 C ATOM 163 O GLN A 12 6.814 -7.724 -0.370 1.00 0.00 O ATOM 164 CB GLN A 12 5.622 -4.706 -1.140 1.00 0.00 C ATOM 165 CG GLN A 12 6.846 -4.610 -2.056 1.00 0.00 C ATOM 166 CD GLN A 12 7.588 -3.277 -1.893 1.00 0.00 C ATOM 167 OE1 GLN A 12 7.705 -2.500 -2.848 1.00 0.00 O ATOM 168 NE2 GLN A 12 8.115 -3.028 -0.657 1.00 0.00 N ATOM 0 H GLN A 12 3.724 -5.371 0.407 1.00 0.00 H new ATOM 0 HA GLN A 12 5.070 -6.659 -1.889 1.00 0.00 H new ATOM 0 HB2 GLN A 12 4.823 -4.094 -1.558 1.00 0.00 H new ATOM 0 HB3 GLN A 12 5.876 -4.279 -0.170 1.00 0.00 H new ATOM 0 HG2 GLN A 12 7.527 -5.432 -1.837 1.00 0.00 H new ATOM 0 HG3 GLN A 12 6.531 -4.724 -3.093 1.00 0.00 H new ATOM 0 HE21 GLN A 12 7.989 -3.704 0.097 1.00 0.00 H new ATOM 0 HE22 GLN A 12 8.634 -2.167 -0.488 1.00 0.00 H new ATOM 177 N ARG A 13 5.719 -6.704 1.343 1.00 0.00 N ATOM 178 CA ARG A 13 6.240 -7.406 2.504 1.00 0.00 C ATOM 179 C ARG A 13 5.497 -8.714 2.780 1.00 0.00 C ATOM 180 O ARG A 13 6.022 -9.603 3.449 1.00 0.00 O ATOM 181 CB ARG A 13 6.157 -6.471 3.740 1.00 0.00 C ATOM 182 CG ARG A 13 6.926 -6.925 4.993 1.00 0.00 C ATOM 183 CD ARG A 13 6.912 -5.854 6.097 1.00 0.00 C ATOM 184 NE ARG A 13 7.679 -6.352 7.296 1.00 0.00 N ATOM 185 CZ ARG A 13 9.030 -6.193 7.462 1.00 0.00 C ATOM 186 NH1 ARG A 13 9.786 -5.551 6.527 1.00 0.00 N ATOM 187 NH2 ARG A 13 9.627 -6.688 8.585 1.00 0.00 N ATOM 0 H ARG A 13 5.086 -5.956 1.625 1.00 0.00 H new ATOM 0 HA ARG A 13 7.277 -7.672 2.298 1.00 0.00 H new ATOM 0 HB2 ARG A 13 6.526 -5.487 3.450 1.00 0.00 H new ATOM 0 HB3 ARG A 13 5.107 -6.351 4.008 1.00 0.00 H new ATOM 0 HG2 ARG A 13 6.485 -7.846 5.375 1.00 0.00 H new ATOM 0 HG3 ARG A 13 7.957 -7.154 4.723 1.00 0.00 H new ATOM 0 HD2 ARG A 13 7.356 -4.930 5.727 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.885 -5.623 6.380 1.00 0.00 H new ATOM 0 HE ARG A 13 7.160 -6.837 8.028 1.00 0.00 H new ATOM 0 HH11 ARG A 13 9.348 -5.178 5.685 1.00 0.00 H new ATOM 0 HH12 ARG A 13 10.790 -5.443 6.670 1.00 0.00 H new ATOM 0 HH21 ARG A 13 9.068 -7.170 9.289 1.00 0.00 H new ATOM 0 HH22 ARG A 13 10.632 -6.576 8.720 1.00 0.00 H new ATOM 201 N LEU A 14 4.248 -8.855 2.241 1.00 0.00 N ATOM 202 CA LEU A 14 3.376 -10.016 2.379 1.00 0.00 C ATOM 203 C LEU A 14 3.543 -10.948 1.197 1.00 0.00 C ATOM 204 O LEU A 14 3.751 -12.147 1.378 1.00 0.00 O ATOM 205 CB LEU A 14 1.884 -9.601 2.511 1.00 0.00 C ATOM 206 CG LEU A 14 0.857 -10.721 2.827 1.00 0.00 C ATOM 207 CD1 LEU A 14 1.157 -11.459 4.148 1.00 0.00 C ATOM 208 CD2 LEU A 14 -0.572 -10.145 2.835 1.00 0.00 C ATOM 0 H LEU A 14 3.823 -8.118 1.678 1.00 0.00 H new ATOM 0 HA LEU A 14 3.667 -10.534 3.293 1.00 0.00 H new ATOM 0 HB2 LEU A 14 1.812 -8.847 3.295 1.00 0.00 H new ATOM 0 HB3 LEU A 14 1.584 -9.122 1.579 1.00 0.00 H new ATOM 0 HG LEU A 14 0.943 -11.464 2.034 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.404 -12.230 4.313 1.00 0.00 H new ATOM 0 HD12 LEU A 14 2.143 -11.921 4.091 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.136 -10.749 4.974 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.284 -10.940 3.058 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.647 -9.368 3.595 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.798 -9.719 1.857 1.00 0.00 H new ATOM 220 N HIS A 15 3.446 -10.401 -0.052 1.00 0.00 N ATOM 221 CA HIS A 15 3.544 -11.137 -1.302 1.00 0.00 C ATOM 222 C HIS A 15 4.938 -10.959 -1.866 1.00 0.00 C ATOM 223 O HIS A 15 5.822 -11.746 -1.529 1.00 0.00 O ATOM 224 CB HIS A 15 2.428 -10.769 -2.317 1.00 0.00 C ATOM 225 CG HIS A 15 1.053 -10.868 -1.706 1.00 0.00 C ATOM 226 ND1 HIS A 15 0.549 -12.018 -1.134 1.00 0.00 N ATOM 227 CD2 HIS A 15 0.080 -9.925 -1.552 1.00 0.00 C ATOM 228 CE1 HIS A 15 -0.689 -11.715 -0.669 1.00 0.00 C ATOM 229 NE2 HIS A 15 -1.016 -10.458 -0.899 1.00 0.00 N ATOM 0 H HIS A 15 3.293 -9.403 -0.195 1.00 0.00 H new ATOM 0 HA HIS A 15 3.379 -12.195 -1.098 1.00 0.00 H new ATOM 0 HB2 HIS A 15 2.590 -9.755 -2.682 1.00 0.00 H new ATOM 0 HB3 HIS A 15 2.490 -11.432 -3.180 1.00 0.00 H new ATOM 0 HD2 HIS A 15 0.155 -8.903 -1.893 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -1.333 -12.422 -0.168 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -1.884 -9.984 -0.650 1.00 0.00 H new ATOM 237 N ASN A 16 5.180 -9.923 -2.718 1.00 0.00 N ATOM 238 CA ASN A 16 6.508 -9.670 -3.255 1.00 0.00 C ATOM 239 C ASN A 16 6.642 -8.276 -3.814 1.00 0.00 C ATOM 240 O ASN A 16 7.578 -7.567 -3.448 1.00 0.00 O ATOM 241 CB ASN A 16 7.069 -10.744 -4.263 1.00 0.00 C ATOM 242 CG ASN A 16 6.191 -10.999 -5.509 1.00 0.00 C ATOM 243 OD1 ASN A 16 6.502 -10.503 -6.599 1.00 0.00 O ATOM 244 ND2 ASN A 16 5.096 -11.798 -5.336 1.00 0.00 N ATOM 0 H ASN A 16 4.466 -9.266 -3.033 1.00 0.00 H new ATOM 0 HA ASN A 16 7.148 -9.765 -2.378 1.00 0.00 H new ATOM 0 HB2 ASN A 16 8.058 -10.427 -4.594 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.198 -11.686 -3.730 1.00 0.00 H new ATOM 0 HD21 ASN A 16 4.490 -12.011 -6.128 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.885 -12.182 -4.415 1.00 0.00 H new ATOM 251 N THR A 17 5.736 -7.851 -4.735 1.00 0.00 N ATOM 252 CA THR A 17 5.778 -6.555 -5.382 1.00 0.00 C ATOM 253 C THR A 17 4.471 -5.873 -5.066 1.00 0.00 C ATOM 254 O THR A 17 3.395 -6.420 -5.301 1.00 0.00 O ATOM 255 CB THR A 17 6.048 -6.599 -6.891 1.00 0.00 C ATOM 256 OG1 THR A 17 5.214 -7.526 -7.586 1.00 0.00 O ATOM 257 CG2 THR A 17 7.526 -6.984 -7.122 1.00 0.00 C ATOM 0 H THR A 17 4.950 -8.426 -5.039 1.00 0.00 H new ATOM 0 HA THR A 17 6.630 -5.998 -4.994 1.00 0.00 H new ATOM 0 HB THR A 17 5.824 -5.608 -7.287 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.313 -7.507 -7.201 1.00 0.00 H new ATOM 0 HG21 THR A 17 7.730 -7.019 -8.192 1.00 0.00 H new ATOM 0 HG22 THR A 17 8.173 -6.242 -6.653 1.00 0.00 H new ATOM 0 HG23 THR A 17 7.720 -7.963 -6.684 1.00 0.00 H new ATOM 265 N SER A 18 4.583 -4.629 -4.540 1.00 0.00 N ATOM 266 CA SER A 18 3.482 -3.746 -4.273 1.00 0.00 C ATOM 267 C SER A 18 3.923 -2.322 -4.051 1.00 0.00 C ATOM 268 O SER A 18 4.846 -2.024 -3.298 1.00 0.00 O ATOM 269 CB SER A 18 2.474 -4.200 -3.171 1.00 0.00 C ATOM 270 OG SER A 18 1.217 -3.531 -3.241 1.00 0.00 O ATOM 0 H SER A 18 5.485 -4.223 -4.290 1.00 0.00 H new ATOM 0 HA SER A 18 2.909 -3.800 -5.199 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.311 -5.274 -3.259 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.916 -4.024 -2.190 1.00 0.00 H new ATOM 0 HG SER A 18 0.799 -3.709 -4.109 1.00 0.00 H new ATOM 276 N LYS A 19 3.141 -1.408 -4.684 1.00 0.00 N ATOM 277 CA LYS A 19 3.018 0.003 -4.388 1.00 0.00 C ATOM 278 C LYS A 19 1.565 0.171 -4.013 1.00 0.00 C ATOM 279 O LYS A 19 0.729 -0.664 -4.352 1.00 0.00 O ATOM 280 CB LYS A 19 3.357 0.904 -5.607 1.00 0.00 C ATOM 281 CG LYS A 19 4.839 0.884 -6.034 1.00 0.00 C ATOM 282 CD LYS A 19 5.766 1.875 -5.298 1.00 0.00 C ATOM 283 CE LYS A 19 6.071 1.538 -3.830 1.00 0.00 C ATOM 284 NZ LYS A 19 7.094 2.458 -3.279 1.00 0.00 N ATOM 0 H LYS A 19 2.547 -1.680 -5.467 1.00 0.00 H new ATOM 0 HA LYS A 19 3.714 0.303 -3.605 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.745 0.591 -6.453 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.075 1.930 -5.372 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.226 -0.124 -5.886 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.892 1.092 -7.103 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.709 1.934 -5.841 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.313 2.866 -5.338 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.158 1.607 -3.239 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.423 0.509 -3.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.960 1.924 -3.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 7.309 3.197 -3.978 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.732 2.899 -2.409 1.00 0.00 H new ATOM 298 N GLY A 20 1.225 1.257 -3.286 1.00 0.00 N ATOM 299 CA GLY A 20 -0.105 1.429 -2.757 1.00 0.00 C ATOM 300 C GLY A 20 -0.366 2.875 -2.533 1.00 0.00 C ATOM 301 O GLY A 20 0.545 3.701 -2.532 1.00 0.00 O ATOM 0 H GLY A 20 1.868 2.017 -3.063 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.839 1.019 -3.450 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.209 0.880 -1.821 1.00 0.00 H new ATOM 305 N TRP A 21 -1.659 3.199 -2.299 1.00 0.00 N ATOM 306 CA TRP A 21 -2.123 4.478 -1.842 1.00 0.00 C ATOM 307 C TRP A 21 -3.221 4.179 -0.855 1.00 0.00 C ATOM 308 O TRP A 21 -3.633 3.034 -0.683 1.00 0.00 O ATOM 309 CB TRP A 21 -2.582 5.423 -2.990 1.00 0.00 C ATOM 310 CG TRP A 21 -3.620 4.879 -3.965 1.00 0.00 C ATOM 311 CD1 TRP A 21 -4.981 4.890 -3.830 1.00 0.00 C ATOM 312 CD2 TRP A 21 -3.343 4.222 -5.215 1.00 0.00 C ATOM 313 NE1 TRP A 21 -5.575 4.262 -4.899 1.00 0.00 N ATOM 314 CE2 TRP A 21 -4.588 3.846 -5.765 1.00 0.00 C ATOM 315 CE3 TRP A 21 -2.149 3.939 -5.874 1.00 0.00 C ATOM 316 CZ2 TRP A 21 -4.660 3.172 -6.978 1.00 0.00 C ATOM 317 CZ3 TRP A 21 -2.224 3.277 -7.108 1.00 0.00 C ATOM 318 CH2 TRP A 21 -3.462 2.898 -7.652 1.00 0.00 C ATOM 0 H TRP A 21 -2.418 2.532 -2.437 1.00 0.00 H new ATOM 0 HA TRP A 21 -1.311 5.037 -1.377 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -2.984 6.331 -2.540 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -1.701 5.713 -3.562 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -5.514 5.330 -3.000 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -6.578 4.127 -5.029 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -1.197 4.220 -5.449 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -5.611 2.868 -7.389 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -1.316 3.055 -7.648 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -3.491 2.388 -8.604 1.00 0.00 H new ATOM 329 N CYS A 22 -3.709 5.239 -0.173 1.00 0.00 N ATOM 330 CA CYS A 22 -4.654 5.181 0.916 1.00 0.00 C ATOM 331 C CYS A 22 -5.964 5.761 0.419 1.00 0.00 C ATOM 332 O CYS A 22 -6.001 6.880 -0.090 1.00 0.00 O ATOM 333 CB CYS A 22 -4.091 6.030 2.094 1.00 0.00 C ATOM 334 SG CYS A 22 -5.037 5.949 3.651 1.00 0.00 S ATOM 0 H CYS A 22 -3.428 6.195 -0.393 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.815 4.159 1.260 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.069 5.707 2.294 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.040 7.071 1.775 1.00 0.00 H new ATOM 339 N ASP A 23 -7.079 4.998 0.598 1.00 0.00 N ATOM 340 CA ASP A 23 -8.448 5.401 0.323 1.00 0.00 C ATOM 341 C ASP A 23 -9.150 5.763 1.623 1.00 0.00 C ATOM 342 O ASP A 23 -10.256 6.303 1.594 1.00 0.00 O ATOM 343 CB ASP A 23 -9.224 4.257 -0.400 1.00 0.00 C ATOM 344 CG ASP A 23 -8.956 4.239 -1.912 1.00 0.00 C ATOM 345 OD1 ASP A 23 -8.062 4.983 -2.392 1.00 0.00 O ATOM 346 OD2 ASP A 23 -9.670 3.472 -2.611 1.00 0.00 O ATOM 0 H ASP A 23 -7.022 4.044 0.955 1.00 0.00 H new ATOM 0 HA ASP A 23 -8.429 6.272 -0.332 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -8.936 3.297 0.030 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -10.293 4.378 -0.224 1.00 0.00 H new ATOM 351 N HIS A 24 -8.502 5.463 2.789 1.00 0.00 N ATOM 352 CA HIS A 24 -8.875 5.773 4.164 1.00 0.00 C ATOM 353 C HIS A 24 -9.920 4.839 4.749 1.00 0.00 C ATOM 354 O HIS A 24 -10.416 5.042 5.856 1.00 0.00 O ATOM 355 CB HIS A 24 -9.182 7.268 4.449 1.00 0.00 C ATOM 356 CG HIS A 24 -7.991 8.162 4.216 1.00 0.00 C ATOM 357 ND1 HIS A 24 -7.535 8.579 2.982 1.00 0.00 N ATOM 358 CD2 HIS A 24 -7.126 8.686 5.125 1.00 0.00 C ATOM 359 CE1 HIS A 24 -6.428 9.328 3.208 1.00 0.00 C ATOM 360 NE2 HIS A 24 -6.142 9.422 4.492 1.00 0.00 N ATOM 0 H HIS A 24 -7.622 4.948 2.763 1.00 0.00 H new ATOM 0 HA HIS A 24 -7.954 5.575 4.712 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -10.005 7.593 3.813 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -9.515 7.376 5.481 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -7.198 8.546 6.194 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -5.847 9.794 2.426 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -5.367 9.926 4.922 1.00 0.00 H new ATOM 368 N ARG A 25 -10.227 3.753 3.991 1.00 0.00 N ATOM 369 CA ARG A 25 -11.035 2.606 4.345 1.00 0.00 C ATOM 370 C ARG A 25 -10.100 1.439 4.599 1.00 0.00 C ATOM 371 O ARG A 25 -10.439 0.484 5.296 1.00 0.00 O ATOM 372 CB ARG A 25 -12.023 2.243 3.205 1.00 0.00 C ATOM 373 CG ARG A 25 -12.887 3.442 2.773 1.00 0.00 C ATOM 374 CD ARG A 25 -13.902 3.087 1.676 1.00 0.00 C ATOM 375 NE ARG A 25 -14.690 4.317 1.303 1.00 0.00 N ATOM 376 CZ ARG A 25 -14.267 5.258 0.400 1.00 0.00 C ATOM 377 NH1 ARG A 25 -13.075 5.128 -0.250 1.00 0.00 N ATOM 378 NH2 ARG A 25 -15.055 6.344 0.149 1.00 0.00 N ATOM 0 H ARG A 25 -9.874 3.673 3.038 1.00 0.00 H new ATOM 0 HA ARG A 25 -11.624 2.836 5.233 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -11.463 1.874 2.346 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -12.672 1.431 3.535 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -13.420 3.830 3.641 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -12.237 4.240 2.414 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -13.385 2.694 0.801 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -14.574 2.304 2.027 1.00 0.00 H new ATOM 0 HE ARG A 25 -15.595 4.458 1.751 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -12.480 4.320 -0.068 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -12.778 5.839 -0.918 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -15.948 6.449 0.631 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -14.751 7.051 -0.521 1.00 0.00 H new ATOM 392 N GLY A 26 -8.884 1.527 4.004 1.00 0.00 N ATOM 393 CA GLY A 26 -7.827 0.559 4.095 1.00 0.00 C ATOM 394 C GLY A 26 -6.784 1.040 3.137 1.00 0.00 C ATOM 395 O GLY A 26 -6.776 2.204 2.732 1.00 0.00 O ATOM 0 H GLY A 26 -8.628 2.326 3.424 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.434 0.497 5.110 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -8.179 -0.437 3.829 1.00 0.00 H new ATOM 399 N CYS A 27 -5.874 0.118 2.735 1.00 0.00 N ATOM 400 CA CYS A 27 -4.834 0.325 1.747 1.00 0.00 C ATOM 401 C CYS A 27 -5.237 -0.361 0.463 1.00 0.00 C ATOM 402 O CYS A 27 -6.114 -1.224 0.431 1.00 0.00 O ATOM 403 CB CYS A 27 -3.474 -0.261 2.222 1.00 0.00 C ATOM 404 SG CYS A 27 -2.643 0.827 3.410 1.00 0.00 S ATOM 0 H CYS A 27 -5.861 -0.826 3.120 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.713 1.398 1.596 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.639 -1.237 2.678 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.826 -0.418 1.360 1.00 0.00 H new ATOM 409 N ILE A 28 -4.550 0.048 -0.634 1.00 0.00 N ATOM 410 CA ILE A 28 -4.698 -0.404 -1.998 1.00 0.00 C ATOM 411 C ILE A 28 -3.376 -1.079 -2.300 1.00 0.00 C ATOM 412 O ILE A 28 -2.327 -0.579 -1.904 1.00 0.00 O ATOM 413 CB ILE A 28 -4.978 0.778 -2.938 1.00 0.00 C ATOM 414 CG1 ILE A 28 -6.291 1.506 -2.541 1.00 0.00 C ATOM 415 CG2 ILE A 28 -4.999 0.321 -4.411 1.00 0.00 C ATOM 416 CD1 ILE A 28 -7.573 0.747 -2.892 1.00 0.00 C ATOM 0 H ILE A 28 -3.825 0.761 -0.556 1.00 0.00 H new ATOM 0 HA ILE A 28 -5.541 -1.081 -2.139 1.00 0.00 H new ATOM 0 HB ILE A 28 -4.164 1.496 -2.833 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -6.277 1.692 -1.467 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -6.314 2.479 -3.033 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -5.199 1.177 -5.055 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -4.033 -0.111 -4.672 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -5.780 -0.427 -4.549 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -8.439 1.330 -2.578 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -7.616 0.584 -3.969 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -7.578 -0.215 -2.379 1.00 0.00 H new ATOM 428 N CYS A 29 -3.400 -2.246 -3.003 1.00 0.00 N ATOM 429 CA CYS A 29 -2.233 -3.011 -3.369 1.00 0.00 C ATOM 430 C CYS A 29 -2.243 -3.213 -4.871 1.00 0.00 C ATOM 431 O CYS A 29 -3.166 -3.810 -5.424 1.00 0.00 O ATOM 432 CB CYS A 29 -2.209 -4.391 -2.658 1.00 0.00 C ATOM 433 SG CYS A 29 -2.056 -4.210 -0.855 1.00 0.00 S ATOM 0 H CYS A 29 -4.270 -2.669 -3.327 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.343 -2.464 -3.058 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.122 -4.939 -2.893 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.376 -4.982 -3.037 1.00 0.00 H new ATOM 438 N GLU A 30 -1.163 -2.731 -5.549 1.00 0.00 N ATOM 439 CA GLU A 30 -0.831 -2.927 -6.957 1.00 0.00 C ATOM 440 C GLU A 30 0.266 -3.979 -7.027 1.00 0.00 C ATOM 441 O GLU A 30 0.667 -4.544 -6.013 1.00 0.00 O ATOM 442 CB GLU A 30 -0.340 -1.606 -7.635 1.00 0.00 C ATOM 443 CG GLU A 30 -1.463 -0.675 -8.137 1.00 0.00 C ATOM 444 CD GLU A 30 -2.386 -0.236 -7.010 1.00 0.00 C ATOM 445 OE1 GLU A 30 -1.879 0.359 -6.020 1.00 0.00 O ATOM 446 OE2 GLU A 30 -3.615 -0.488 -7.131 1.00 0.00 O ATOM 0 H GLU A 30 -0.464 -2.158 -5.077 1.00 0.00 H new ATOM 0 HA GLU A 30 -1.725 -3.245 -7.494 1.00 0.00 H new ATOM 0 HB2 GLU A 30 0.276 -1.057 -6.923 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.301 -1.864 -8.478 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -1.022 0.204 -8.608 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -2.045 -1.189 -8.903 1.00 0.00 H new ATOM 453 N SER A 31 0.773 -4.257 -8.255 1.00 0.00 N ATOM 454 CA SER A 31 1.910 -5.115 -8.512 1.00 0.00 C ATOM 455 C SER A 31 3.087 -4.176 -8.836 1.00 0.00 C ATOM 456 O SER A 31 3.874 -3.873 -7.900 1.00 0.00 O ATOM 457 CB SER A 31 1.646 -6.098 -9.683 1.00 0.00 C ATOM 458 OG SER A 31 2.734 -6.994 -9.874 1.00 0.00 O ATOM 459 OXT SER A 31 3.187 -3.723 -10.007 1.00 0.00 O ATOM 0 H SER A 31 0.373 -3.867 -9.108 1.00 0.00 H new ATOM 0 HA SER A 31 2.121 -5.741 -7.645 1.00 0.00 H new ATOM 0 HB2 SER A 31 0.738 -6.666 -9.483 1.00 0.00 H new ATOM 0 HB3 SER A 31 1.474 -5.534 -10.600 1.00 0.00 H new ATOM 0 HG SER A 31 2.533 -7.599 -10.618 1.00 0.00 H new