USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 234 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 20 SER OG : rot 180:sc= 0.709 USER MOD Set 1.2: A 33 TYR OH : rot 70:sc= 0.791 USER MOD Set 2.1: A 27 LYS NZ :NH3+ -124:sc= 1.09 (180deg=0) USER MOD Set 2.2: A 28 HIS : no HE2:sc= 0.743 K(o=1.8,f=-1.9) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -1.41 K(o=-1.4,f=-3.2!) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 GLN : amide:sc= 0.021 K(o=0.021,f=-0.65) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 7.568 6.468 0.017 1.00 0.00 N ATOM 19 CA CYS A 2 7.626 4.987 0.209 1.00 0.00 C ATOM 20 C CYS A 2 7.074 4.622 1.591 1.00 0.00 C ATOM 21 O CYS A 2 7.730 4.806 2.601 1.00 0.00 O ATOM 22 CB CYS A 2 9.110 4.622 0.103 1.00 0.00 C ATOM 23 SG CYS A 2 9.396 3.684 -1.418 1.00 0.00 S ATOM 0 HA CYS A 2 7.030 4.449 -0.528 1.00 0.00 H new ATOM 0 HB2 CYS A 2 9.719 5.526 0.105 1.00 0.00 H new ATOM 0 HB3 CYS A 2 9.413 4.033 0.968 1.00 0.00 H new ATOM 28 N LEU A 3 5.869 4.116 1.641 1.00 0.00 N ATOM 29 CA LEU A 3 5.263 3.744 2.957 1.00 0.00 C ATOM 30 C LEU A 3 5.504 2.260 3.256 1.00 0.00 C ATOM 31 O LEU A 3 5.658 1.452 2.358 1.00 0.00 O ATOM 32 CB LEU A 3 3.763 4.024 2.806 1.00 0.00 C ATOM 33 CG LEU A 3 3.520 5.537 2.726 1.00 0.00 C ATOM 34 CD1 LEU A 3 2.038 5.803 2.450 1.00 0.00 C ATOM 35 CD2 LEU A 3 3.918 6.198 4.051 1.00 0.00 C ATOM 0 H LEU A 3 5.277 3.944 0.828 1.00 0.00 H new ATOM 0 HA LEU A 3 5.700 4.308 3.781 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.382 3.538 1.908 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.219 3.604 3.652 1.00 0.00 H new ATOM 0 HG LEU A 3 4.123 5.955 1.920 1.00 0.00 H new ATOM 0 HD11 LEU A 3 1.866 6.878 2.393 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.755 5.340 1.505 1.00 0.00 H new ATOM 0 HD13 LEU A 3 1.437 5.381 3.255 1.00 0.00 H new ATOM 0 HD21 LEU A 3 3.743 7.272 3.989 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.320 5.780 4.860 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.974 6.013 4.247 1.00 0.00 H new ATOM 47 N GLY A 4 5.538 1.899 4.516 1.00 0.00 N ATOM 48 CA GLY A 4 5.769 0.470 4.888 1.00 0.00 C ATOM 49 C GLY A 4 4.465 -0.322 4.748 1.00 0.00 C ATOM 50 O GLY A 4 3.514 0.131 4.139 1.00 0.00 O ATOM 0 H GLY A 4 5.415 2.535 5.304 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.538 0.038 4.247 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.135 0.406 5.913 1.00 0.00 H new ATOM 54 N PHE A 5 4.417 -1.506 5.308 1.00 0.00 N ATOM 55 CA PHE A 5 3.179 -2.338 5.210 1.00 0.00 C ATOM 56 C PHE A 5 2.154 -1.899 6.265 1.00 0.00 C ATOM 57 O PHE A 5 2.501 -1.569 7.385 1.00 0.00 O ATOM 58 CB PHE A 5 3.648 -3.776 5.468 1.00 0.00 C ATOM 59 CG PHE A 5 2.454 -4.684 5.664 1.00 0.00 C ATOM 60 CD1 PHE A 5 1.503 -4.825 4.645 1.00 0.00 C ATOM 61 CD2 PHE A 5 2.299 -5.382 6.867 1.00 0.00 C ATOM 62 CE1 PHE A 5 0.398 -5.663 4.831 1.00 0.00 C ATOM 63 CE2 PHE A 5 1.194 -6.221 7.052 1.00 0.00 C ATOM 64 CZ PHE A 5 0.243 -6.361 6.034 1.00 0.00 C ATOM 0 H PHE A 5 5.183 -1.932 5.829 1.00 0.00 H new ATOM 0 HA PHE A 5 2.689 -2.239 4.242 1.00 0.00 H new ATOM 0 HB2 PHE A 5 4.248 -4.127 4.629 1.00 0.00 H new ATOM 0 HB3 PHE A 5 4.286 -3.806 6.351 1.00 0.00 H new ATOM 0 HD1 PHE A 5 1.623 -4.287 3.716 1.00 0.00 H new ATOM 0 HD2 PHE A 5 3.032 -5.273 7.653 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -0.336 -5.771 4.046 1.00 0.00 H new ATOM 0 HE2 PHE A 5 1.075 -6.760 7.980 1.00 0.00 H new ATOM 0 HZ PHE A 5 -0.610 -7.008 6.177 1.00 0.00 H new ATOM 74 N GLY A 6 0.893 -1.899 5.909 1.00 0.00 N ATOM 75 CA GLY A 6 -0.170 -1.490 6.874 1.00 0.00 C ATOM 76 C GLY A 6 -0.112 0.022 7.112 1.00 0.00 C ATOM 77 O GLY A 6 -0.232 0.484 8.230 1.00 0.00 O ATOM 0 H GLY A 6 0.554 -2.167 4.985 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -1.150 -1.768 6.486 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -0.039 -2.020 7.818 1.00 0.00 H new ATOM 81 N LYS A 7 0.066 0.794 6.068 1.00 0.00 N ATOM 82 CA LYS A 7 0.128 2.279 6.225 1.00 0.00 C ATOM 83 C LYS A 7 -1.031 2.934 5.467 1.00 0.00 C ATOM 84 O LYS A 7 -1.304 2.597 4.330 1.00 0.00 O ATOM 85 CB LYS A 7 1.470 2.689 5.615 1.00 0.00 C ATOM 86 CG LYS A 7 1.762 4.154 5.957 1.00 0.00 C ATOM 87 CD LYS A 7 2.672 4.224 7.186 1.00 0.00 C ATOM 88 CE LYS A 7 2.608 5.630 7.791 1.00 0.00 C ATOM 89 NZ LYS A 7 3.532 5.595 8.960 1.00 0.00 N ATOM 0 H LYS A 7 0.171 0.457 5.111 1.00 0.00 H new ATOM 0 HA LYS A 7 0.046 2.590 7.266 1.00 0.00 H new ATOM 0 HB2 LYS A 7 2.266 2.050 5.998 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.446 2.555 4.534 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.239 4.647 5.110 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.830 4.685 6.151 1.00 0.00 H new ATOM 0 HD2 LYS A 7 2.361 3.485 7.924 1.00 0.00 H new ATOM 0 HD3 LYS A 7 3.698 3.983 6.906 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.917 6.384 7.067 1.00 0.00 H new ATOM 0 HE3 LYS A 7 1.593 5.880 8.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 3.540 6.525 9.424 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 3.210 4.873 9.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 4.492 5.362 8.636 1.00 0.00 H new ATOM 103 N GLY A 8 -1.711 3.868 6.089 1.00 0.00 N ATOM 104 CA GLY A 8 -2.855 4.552 5.413 1.00 0.00 C ATOM 105 C GLY A 8 -2.371 5.219 4.123 1.00 0.00 C ATOM 106 O GLY A 8 -1.523 6.091 4.148 1.00 0.00 O ATOM 0 H GLY A 8 -1.521 4.186 7.039 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.640 3.830 5.188 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.289 5.298 6.078 1.00 0.00 H new ATOM 110 N CYS A 9 -2.903 4.810 2.998 1.00 0.00 N ATOM 111 CA CYS A 9 -2.478 5.411 1.697 1.00 0.00 C ATOM 112 C CYS A 9 -3.652 5.442 0.708 1.00 0.00 C ATOM 113 O CYS A 9 -4.754 5.026 1.021 1.00 0.00 O ATOM 114 CB CYS A 9 -1.362 4.494 1.181 1.00 0.00 C ATOM 115 SG CYS A 9 -2.069 2.921 0.626 1.00 0.00 S ATOM 0 H CYS A 9 -3.615 4.084 2.925 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.140 6.441 1.813 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.834 4.976 0.359 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.631 4.317 1.969 1.00 0.00 H new ATOM 120 N ASN A 10 -3.417 5.932 -0.483 1.00 0.00 N ATOM 121 CA ASN A 10 -4.505 5.997 -1.505 1.00 0.00 C ATOM 122 C ASN A 10 -4.363 4.834 -2.497 1.00 0.00 C ATOM 123 O ASN A 10 -3.303 4.630 -3.053 1.00 0.00 O ATOM 124 CB ASN A 10 -4.300 7.341 -2.213 1.00 0.00 C ATOM 125 CG ASN A 10 -5.549 7.701 -3.025 1.00 0.00 C ATOM 126 OD1 ASN A 10 -6.661 7.457 -2.599 1.00 0.00 O ATOM 127 ND2 ASN A 10 -5.409 8.285 -4.185 1.00 0.00 N ATOM 0 H ASN A 10 -2.514 6.291 -0.792 1.00 0.00 H new ATOM 0 HA ASN A 10 -5.498 5.918 -1.064 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -4.096 8.121 -1.479 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -3.432 7.287 -2.870 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -6.232 8.536 -4.732 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -4.476 8.490 -4.543 1.00 0.00 H new ATOM 134 N PRO A 11 -5.440 4.105 -2.688 1.00 0.00 N ATOM 135 CA PRO A 11 -5.425 2.951 -3.629 1.00 0.00 C ATOM 136 C PRO A 11 -5.329 3.421 -5.091 1.00 0.00 C ATOM 137 O PRO A 11 -4.950 2.662 -5.963 1.00 0.00 O ATOM 138 CB PRO A 11 -6.756 2.253 -3.361 1.00 0.00 C ATOM 139 CG PRO A 11 -7.645 3.315 -2.799 1.00 0.00 C ATOM 140 CD PRO A 11 -6.757 4.282 -2.059 1.00 0.00 C ATOM 0 HA PRO A 11 -4.566 2.297 -3.479 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -7.173 1.834 -4.277 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -6.634 1.428 -2.659 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -8.191 3.823 -3.594 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -8.388 2.882 -2.129 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -7.113 5.307 -2.159 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -6.724 4.058 -0.993 1.00 0.00 H new ATOM 148 N SER A 12 -5.664 4.661 -5.367 1.00 0.00 N ATOM 149 CA SER A 12 -5.584 5.166 -6.773 1.00 0.00 C ATOM 150 C SER A 12 -4.157 5.634 -7.097 1.00 0.00 C ATOM 151 O SER A 12 -3.650 5.393 -8.176 1.00 0.00 O ATOM 152 CB SER A 12 -6.563 6.340 -6.835 1.00 0.00 C ATOM 153 OG SER A 12 -7.073 6.457 -8.157 1.00 0.00 O ATOM 0 H SER A 12 -5.988 5.342 -4.680 1.00 0.00 H new ATOM 0 HA SER A 12 -5.832 4.392 -7.499 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.380 6.185 -6.130 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.061 7.263 -6.543 1.00 0.00 H new ATOM 0 HG SER A 12 -7.702 7.207 -8.200 1.00 0.00 H new ATOM 159 N ASN A 13 -3.510 6.300 -6.169 1.00 0.00 N ATOM 160 CA ASN A 13 -2.115 6.788 -6.418 1.00 0.00 C ATOM 161 C ASN A 13 -1.083 5.767 -5.917 1.00 0.00 C ATOM 162 O ASN A 13 0.008 5.672 -6.450 1.00 0.00 O ATOM 163 CB ASN A 13 -2.006 8.094 -5.627 1.00 0.00 C ATOM 164 CG ASN A 13 -0.834 8.922 -6.159 1.00 0.00 C ATOM 165 OD1 ASN A 13 0.289 8.754 -5.726 1.00 0.00 O ATOM 166 ND2 ASN A 13 -1.048 9.814 -7.087 1.00 0.00 N ATOM 0 H ASN A 13 -3.888 6.527 -5.249 1.00 0.00 H new ATOM 0 HA ASN A 13 -1.918 6.932 -7.480 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -2.933 8.661 -5.713 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -1.861 7.878 -4.568 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -0.273 10.370 -7.449 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -1.990 9.955 -7.451 1.00 0.00 H new ATOM 173 N ASP A 14 -1.423 5.011 -4.897 1.00 0.00 N ATOM 174 CA ASP A 14 -0.483 3.989 -4.333 1.00 0.00 C ATOM 175 C ASP A 14 0.784 4.659 -3.781 1.00 0.00 C ATOM 176 O ASP A 14 1.741 4.893 -4.497 1.00 0.00 O ATOM 177 CB ASP A 14 -0.149 3.045 -5.495 1.00 0.00 C ATOM 178 CG ASP A 14 0.222 1.666 -4.941 1.00 0.00 C ATOM 179 OD1 ASP A 14 1.307 1.539 -4.394 1.00 0.00 O ATOM 180 OD2 ASP A 14 -0.586 0.762 -5.068 1.00 0.00 O ATOM 0 H ASP A 14 -2.326 5.061 -4.425 1.00 0.00 H new ATOM 0 HA ASP A 14 -0.930 3.448 -3.499 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.003 2.961 -6.167 1.00 0.00 H new ATOM 0 HB3 ASP A 14 0.678 3.449 -6.080 1.00 0.00 H new ATOM 185 N GLN A 15 0.794 4.961 -2.504 1.00 0.00 N ATOM 186 CA GLN A 15 1.993 5.610 -1.885 1.00 0.00 C ATOM 187 C GLN A 15 2.846 4.572 -1.130 1.00 0.00 C ATOM 188 O GLN A 15 3.677 4.923 -0.312 1.00 0.00 O ATOM 189 CB GLN A 15 1.424 6.646 -0.909 1.00 0.00 C ATOM 190 CG GLN A 15 0.808 7.813 -1.690 1.00 0.00 C ATOM 191 CD GLN A 15 -0.268 8.494 -0.838 1.00 0.00 C ATOM 192 OE1 GLN A 15 -1.447 8.333 -1.084 1.00 0.00 O ATOM 193 NE2 GLN A 15 0.090 9.256 0.161 1.00 0.00 N ATOM 0 H GLN A 15 0.021 4.785 -1.862 1.00 0.00 H new ATOM 0 HA GLN A 15 2.643 6.063 -2.634 1.00 0.00 H new ATOM 0 HB2 GLN A 15 0.669 6.184 -0.273 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.213 7.012 -0.252 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.582 8.532 -1.959 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.373 7.450 -2.621 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.079 9.393 0.369 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -0.620 9.714 0.733 1.00 0.00 H new ATOM 202 N CYS A 16 2.652 3.300 -1.403 1.00 0.00 N ATOM 203 CA CYS A 16 3.452 2.246 -0.706 1.00 0.00 C ATOM 204 C CYS A 16 4.788 2.039 -1.422 1.00 0.00 C ATOM 205 O CYS A 16 4.930 2.346 -2.591 1.00 0.00 O ATOM 206 CB CYS A 16 2.605 0.974 -0.792 1.00 0.00 C ATOM 207 SG CYS A 16 1.024 1.235 0.048 1.00 0.00 S ATOM 0 H CYS A 16 1.973 2.950 -2.079 1.00 0.00 H new ATOM 0 HA CYS A 16 3.676 2.518 0.325 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.434 0.710 -1.835 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.137 0.140 -0.335 1.00 0.00 H new ATOM 212 N CYS A 17 5.767 1.516 -0.729 1.00 0.00 N ATOM 213 CA CYS A 17 7.096 1.284 -1.368 1.00 0.00 C ATOM 214 C CYS A 17 7.088 -0.042 -2.141 1.00 0.00 C ATOM 215 O CYS A 17 6.632 -1.058 -1.647 1.00 0.00 O ATOM 216 CB CYS A 17 8.094 1.233 -0.209 1.00 0.00 C ATOM 217 SG CYS A 17 9.717 1.792 -0.784 1.00 0.00 S ATOM 0 H CYS A 17 5.703 1.240 0.251 1.00 0.00 H new ATOM 0 HA CYS A 17 7.352 2.064 -2.085 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.749 1.865 0.610 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.164 0.217 0.180 1.00 0.00 H new ATOM 222 N LYS A 18 7.592 -0.033 -3.350 1.00 0.00 N ATOM 223 CA LYS A 18 7.623 -1.289 -4.169 1.00 0.00 C ATOM 224 C LYS A 18 8.762 -2.212 -3.708 1.00 0.00 C ATOM 225 O LYS A 18 8.768 -3.391 -4.011 1.00 0.00 O ATOM 226 CB LYS A 18 7.864 -0.824 -5.609 1.00 0.00 C ATOM 227 CG LYS A 18 6.531 -0.436 -6.256 1.00 0.00 C ATOM 228 CD LYS A 18 6.795 0.418 -7.500 1.00 0.00 C ATOM 229 CE LYS A 18 6.247 1.833 -7.280 1.00 0.00 C ATOM 230 NZ LYS A 18 7.350 2.582 -6.610 1.00 0.00 N ATOM 0 H LYS A 18 7.984 0.790 -3.808 1.00 0.00 H new ATOM 0 HA LYS A 18 6.699 -1.858 -4.070 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.545 0.027 -5.617 1.00 0.00 H new ATOM 0 HB3 LYS A 18 8.340 -1.619 -6.183 1.00 0.00 H new ATOM 0 HG2 LYS A 18 5.973 -1.332 -6.529 1.00 0.00 H new ATOM 0 HG3 LYS A 18 5.917 0.118 -5.545 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.865 0.459 -7.704 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.321 -0.035 -8.371 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.972 2.300 -8.226 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.350 1.816 -6.661 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.045 3.560 -6.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.586 2.120 -5.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 8.188 2.589 -7.225 1.00 0.00 H new ATOM 244 N SER A 19 9.725 -1.687 -2.980 1.00 0.00 N ATOM 245 CA SER A 19 10.865 -2.533 -2.500 1.00 0.00 C ATOM 246 C SER A 19 10.355 -3.685 -1.621 1.00 0.00 C ATOM 247 O SER A 19 10.847 -4.794 -1.700 1.00 0.00 O ATOM 248 CB SER A 19 11.750 -1.587 -1.686 1.00 0.00 C ATOM 249 OG SER A 19 13.003 -2.211 -1.437 1.00 0.00 O ATOM 0 H SER A 19 9.768 -0.708 -2.699 1.00 0.00 H new ATOM 0 HA SER A 19 11.408 -2.990 -3.327 1.00 0.00 H new ATOM 0 HB2 SER A 19 11.898 -0.653 -2.228 1.00 0.00 H new ATOM 0 HB3 SER A 19 11.263 -1.336 -0.744 1.00 0.00 H new ATOM 0 HG SER A 19 13.572 -1.606 -0.917 1.00 0.00 H new ATOM 255 N SER A 20 9.368 -3.431 -0.791 1.00 0.00 N ATOM 256 CA SER A 20 8.823 -4.514 0.087 1.00 0.00 C ATOM 257 C SER A 20 7.518 -5.079 -0.498 1.00 0.00 C ATOM 258 O SER A 20 6.704 -5.633 0.218 1.00 0.00 O ATOM 259 CB SER A 20 8.562 -3.837 1.435 1.00 0.00 C ATOM 260 OG SER A 20 8.518 -4.826 2.457 1.00 0.00 O ATOM 0 H SER A 20 8.918 -2.522 -0.685 1.00 0.00 H new ATOM 0 HA SER A 20 9.512 -5.354 0.178 1.00 0.00 H new ATOM 0 HB2 SER A 20 9.347 -3.111 1.649 1.00 0.00 H new ATOM 0 HB3 SER A 20 7.621 -3.288 1.403 1.00 0.00 H new ATOM 0 HG SER A 20 8.352 -4.396 3.322 1.00 0.00 H new ATOM 266 N ASN A 21 7.318 -4.947 -1.794 1.00 0.00 N ATOM 267 CA ASN A 21 6.073 -5.475 -2.445 1.00 0.00 C ATOM 268 C ASN A 21 4.822 -4.987 -1.701 1.00 0.00 C ATOM 269 O ASN A 21 4.070 -5.770 -1.148 1.00 0.00 O ATOM 270 CB ASN A 21 6.193 -7.004 -2.373 1.00 0.00 C ATOM 271 CG ASN A 21 7.367 -7.470 -3.238 1.00 0.00 C ATOM 272 OD1 ASN A 21 8.429 -7.768 -2.728 1.00 0.00 O ATOM 273 ND2 ASN A 21 7.224 -7.544 -4.534 1.00 0.00 N ATOM 0 H ASN A 21 7.971 -4.492 -2.432 1.00 0.00 H new ATOM 0 HA ASN A 21 5.974 -5.128 -3.473 1.00 0.00 H new ATOM 0 HB2 ASN A 21 6.342 -7.319 -1.340 1.00 0.00 H new ATOM 0 HB3 ASN A 21 5.269 -7.468 -2.717 1.00 0.00 H new ATOM 0 HD21 ASN A 21 8.003 -7.852 -5.116 1.00 0.00 H new ATOM 0 HD22 ASN A 21 6.333 -7.294 -4.964 1.00 0.00 H new ATOM 280 N LEU A 22 4.596 -3.695 -1.684 1.00 0.00 N ATOM 281 CA LEU A 22 3.396 -3.149 -0.977 1.00 0.00 C ATOM 282 C LEU A 22 2.476 -2.423 -1.964 1.00 0.00 C ATOM 283 O LEU A 22 2.911 -1.586 -2.735 1.00 0.00 O ATOM 284 CB LEU A 22 3.945 -2.167 0.062 1.00 0.00 C ATOM 285 CG LEU A 22 4.762 -2.923 1.113 1.00 0.00 C ATOM 286 CD1 LEU A 22 5.507 -1.918 1.992 1.00 0.00 C ATOM 287 CD2 LEU A 22 3.826 -3.767 1.985 1.00 0.00 C ATOM 0 H LEU A 22 5.191 -2.996 -2.129 1.00 0.00 H new ATOM 0 HA LEU A 22 2.805 -3.940 -0.515 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.569 -1.418 -0.426 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.124 -1.634 0.541 1.00 0.00 H new ATOM 0 HG LEU A 22 5.478 -3.577 0.615 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.090 -2.453 2.742 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.174 -1.318 1.373 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.788 -1.266 2.488 1.00 0.00 H new ATOM 0 HD21 LEU A 22 4.410 -4.304 2.732 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.109 -3.116 2.485 1.00 0.00 H new ATOM 0 HD23 LEU A 22 3.292 -4.482 1.359 1.00 0.00 H new ATOM 299 N VAL A 23 1.207 -2.736 -1.936 1.00 0.00 N ATOM 300 CA VAL A 23 0.239 -2.069 -2.862 1.00 0.00 C ATOM 301 C VAL A 23 -0.949 -1.519 -2.064 1.00 0.00 C ATOM 302 O VAL A 23 -1.453 -2.165 -1.165 1.00 0.00 O ATOM 303 CB VAL A 23 -0.221 -3.159 -3.846 1.00 0.00 C ATOM 304 CG1 VAL A 23 0.927 -3.511 -4.799 1.00 0.00 C ATOM 305 CG2 VAL A 23 -0.649 -4.419 -3.082 1.00 0.00 C ATOM 0 H VAL A 23 0.796 -3.428 -1.309 1.00 0.00 H new ATOM 0 HA VAL A 23 0.690 -1.229 -3.390 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.070 -2.781 -4.415 1.00 0.00 H new ATOM 0 HG11 VAL A 23 0.599 -4.283 -5.495 1.00 0.00 H new ATOM 0 HG12 VAL A 23 1.223 -2.622 -5.356 1.00 0.00 H new ATOM 0 HG13 VAL A 23 1.777 -3.878 -4.224 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.972 -5.182 -3.790 1.00 0.00 H new ATOM 0 HG22 VAL A 23 0.193 -4.796 -2.501 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.472 -4.175 -2.411 1.00 0.00 H new ATOM 315 N CYS A 24 -1.395 -0.329 -2.380 1.00 0.00 N ATOM 316 CA CYS A 24 -2.546 0.265 -1.632 1.00 0.00 C ATOM 317 C CYS A 24 -3.845 -0.484 -1.957 1.00 0.00 C ATOM 318 O CYS A 24 -4.299 -0.503 -3.086 1.00 0.00 O ATOM 319 CB CYS A 24 -2.628 1.720 -2.099 1.00 0.00 C ATOM 320 SG CYS A 24 -1.362 2.698 -1.253 1.00 0.00 S ATOM 0 H CYS A 24 -1.013 0.256 -3.123 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.407 0.196 -0.553 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.485 1.775 -3.178 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.617 2.126 -1.888 1.00 0.00 H new ATOM 325 N SER A 25 -4.444 -1.102 -0.967 1.00 0.00 N ATOM 326 CA SER A 25 -5.716 -1.856 -1.200 1.00 0.00 C ATOM 327 C SER A 25 -6.915 -0.898 -1.176 1.00 0.00 C ATOM 328 O SER A 25 -6.835 0.194 -0.650 1.00 0.00 O ATOM 329 CB SER A 25 -5.802 -2.855 -0.044 1.00 0.00 C ATOM 330 OG SER A 25 -6.845 -3.786 -0.303 1.00 0.00 O ATOM 0 H SER A 25 -4.105 -1.116 -0.005 1.00 0.00 H new ATOM 0 HA SER A 25 -5.729 -2.353 -2.170 1.00 0.00 H new ATOM 0 HB2 SER A 25 -4.853 -3.378 0.071 1.00 0.00 H new ATOM 0 HB3 SER A 25 -5.992 -2.330 0.892 1.00 0.00 H new ATOM 0 HG SER A 25 -6.901 -4.428 0.435 1.00 0.00 H new ATOM 336 N ARG A 26 -8.026 -1.302 -1.741 1.00 0.00 N ATOM 337 CA ARG A 26 -9.236 -0.418 -1.750 1.00 0.00 C ATOM 338 C ARG A 26 -10.121 -0.708 -0.528 1.00 0.00 C ATOM 339 O ARG A 26 -10.765 0.178 0.002 1.00 0.00 O ATOM 340 CB ARG A 26 -9.977 -0.765 -3.045 1.00 0.00 C ATOM 341 CG ARG A 26 -11.068 0.278 -3.311 1.00 0.00 C ATOM 342 CD ARG A 26 -11.330 0.376 -4.817 1.00 0.00 C ATOM 343 NE ARG A 26 -12.394 -0.632 -5.092 1.00 0.00 N ATOM 344 CZ ARG A 26 -13.630 -0.247 -5.277 1.00 0.00 C ATOM 345 NH1 ARG A 26 -13.987 0.271 -6.424 1.00 0.00 N ATOM 346 NH2 ARG A 26 -14.507 -0.379 -4.315 1.00 0.00 N ATOM 0 H ARG A 26 -8.149 -2.206 -2.197 1.00 0.00 H new ATOM 0 HA ARG A 26 -8.971 0.638 -1.704 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -9.277 -0.794 -3.880 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -10.421 -1.758 -2.967 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -11.984 0.001 -2.790 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -10.760 1.248 -2.921 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -11.655 1.378 -5.096 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -10.427 0.162 -5.389 1.00 0.00 H new ATOM 0 HE ARG A 26 -12.157 -1.623 -5.136 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -13.302 0.374 -7.172 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -14.951 0.572 -6.570 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -14.227 -0.782 -3.421 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -15.471 -0.079 -4.459 1.00 0.00 H new ATOM 360 N LYS A 27 -10.159 -1.943 -0.079 1.00 0.00 N ATOM 361 CA LYS A 27 -11.002 -2.294 1.108 1.00 0.00 C ATOM 362 C LYS A 27 -10.450 -1.631 2.377 1.00 0.00 C ATOM 363 O LYS A 27 -11.191 -1.076 3.165 1.00 0.00 O ATOM 364 CB LYS A 27 -10.916 -3.820 1.222 1.00 0.00 C ATOM 365 CG LYS A 27 -12.034 -4.335 2.134 1.00 0.00 C ATOM 366 CD LYS A 27 -11.428 -4.923 3.412 1.00 0.00 C ATOM 367 CE LYS A 27 -12.120 -6.249 3.745 1.00 0.00 C ATOM 368 NZ LYS A 27 -11.404 -6.774 4.942 1.00 0.00 N ATOM 0 H LYS A 27 -9.641 -2.722 -0.485 1.00 0.00 H new ATOM 0 HA LYS A 27 -12.029 -1.948 0.994 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -11.002 -4.273 0.234 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -9.945 -4.110 1.623 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -12.716 -3.522 2.384 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -12.619 -5.094 1.615 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -10.358 -5.083 3.279 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -11.546 -4.222 4.238 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -13.179 -6.099 3.954 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -12.056 -6.947 2.910 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -11.044 -7.729 4.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -10.608 -6.146 5.174 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -12.059 -6.814 5.749 1.00 0.00 H new ATOM 382 N HIS A 28 -9.156 -1.685 2.576 1.00 0.00 N ATOM 383 CA HIS A 28 -8.553 -1.058 3.791 1.00 0.00 C ATOM 384 C HIS A 28 -7.863 0.270 3.440 1.00 0.00 C ATOM 385 O HIS A 28 -7.471 1.014 4.321 1.00 0.00 O ATOM 386 CB HIS A 28 -7.532 -2.078 4.303 1.00 0.00 C ATOM 387 CG HIS A 28 -8.246 -3.175 5.049 1.00 0.00 C ATOM 388 ND1 HIS A 28 -9.161 -2.912 6.058 1.00 0.00 N ATOM 389 CD2 HIS A 28 -8.189 -4.543 4.943 1.00 0.00 C ATOM 390 CE1 HIS A 28 -9.612 -4.094 6.516 1.00 0.00 C ATOM 391 NE2 HIS A 28 -9.053 -5.121 5.870 1.00 0.00 N ATOM 0 H HIS A 28 -8.491 -2.137 1.948 1.00 0.00 H new ATOM 0 HA HIS A 28 -9.308 -0.823 4.541 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -6.971 -2.497 3.468 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -6.811 -1.589 4.958 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -9.441 -1.990 6.392 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -7.569 -5.088 4.247 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -10.337 -4.200 7.309 1.00 0.00 H new ATOM 399 N ARG A 29 -7.711 0.575 2.165 1.00 0.00 N ATOM 400 CA ARG A 29 -7.046 1.856 1.754 1.00 0.00 C ATOM 401 C ARG A 29 -5.683 1.999 2.446 1.00 0.00 C ATOM 402 O ARG A 29 -5.360 3.033 3.002 1.00 0.00 O ATOM 403 CB ARG A 29 -8.010 2.967 2.189 1.00 0.00 C ATOM 404 CG ARG A 29 -9.053 3.198 1.092 1.00 0.00 C ATOM 405 CD ARG A 29 -9.471 4.670 1.089 1.00 0.00 C ATOM 406 NE ARG A 29 -10.807 4.689 0.430 1.00 0.00 N ATOM 407 CZ ARG A 29 -10.932 5.152 -0.786 1.00 0.00 C ATOM 408 NH1 ARG A 29 -10.721 4.366 -1.810 1.00 0.00 N ATOM 409 NH2 ARG A 29 -11.270 6.401 -0.977 1.00 0.00 N ATOM 0 H ARG A 29 -8.021 -0.013 1.392 1.00 0.00 H new ATOM 0 HA ARG A 29 -6.851 1.894 0.682 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -8.503 2.691 3.121 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -7.458 3.887 2.380 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -8.642 2.923 0.121 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -9.922 2.562 1.262 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -9.525 5.067 2.103 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -8.753 5.283 0.544 1.00 0.00 H new ATOM 0 HE ARG A 29 -11.626 4.340 0.929 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -10.459 3.392 -1.660 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -10.819 4.727 -2.759 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -11.436 7.012 -0.178 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -11.368 6.764 -1.925 1.00 0.00 H new ATOM 423 N TRP A 30 -4.881 0.961 2.409 1.00 0.00 N ATOM 424 CA TRP A 30 -3.533 1.022 3.057 1.00 0.00 C ATOM 425 C TRP A 30 -2.536 0.115 2.319 1.00 0.00 C ATOM 426 O TRP A 30 -2.883 -0.553 1.364 1.00 0.00 O ATOM 427 CB TRP A 30 -3.759 0.562 4.512 1.00 0.00 C ATOM 428 CG TRP A 30 -3.929 -0.932 4.611 1.00 0.00 C ATOM 429 CD1 TRP A 30 -4.294 -1.763 3.604 1.00 0.00 C ATOM 430 CD2 TRP A 30 -3.753 -1.776 5.785 1.00 0.00 C ATOM 431 NE1 TRP A 30 -4.339 -3.058 4.084 1.00 0.00 N ATOM 432 CE2 TRP A 30 -4.016 -3.118 5.423 1.00 0.00 C ATOM 433 CE3 TRP A 30 -3.389 -1.509 7.116 1.00 0.00 C ATOM 434 CZ2 TRP A 30 -3.923 -4.158 6.349 1.00 0.00 C ATOM 435 CZ3 TRP A 30 -3.294 -2.552 8.051 1.00 0.00 C ATOM 436 CH2 TRP A 30 -3.562 -3.874 7.668 1.00 0.00 C ATOM 0 H TRP A 30 -5.103 0.074 1.957 1.00 0.00 H new ATOM 0 HA TRP A 30 -3.104 2.023 3.025 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -2.913 0.872 5.126 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -4.644 1.055 4.915 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -4.514 -1.462 2.591 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -4.582 -3.870 3.517 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -3.181 -0.494 7.422 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -4.129 -5.175 6.048 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -3.013 -2.335 9.071 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -3.489 -4.672 8.392 1.00 0.00 H new ATOM 447 N CYS A 31 -1.299 0.091 2.748 1.00 0.00 N ATOM 448 CA CYS A 31 -0.287 -0.770 2.061 1.00 0.00 C ATOM 449 C CYS A 31 -0.555 -2.248 2.360 1.00 0.00 C ATOM 450 O CYS A 31 -0.598 -2.663 3.503 1.00 0.00 O ATOM 451 CB CYS A 31 1.070 -0.347 2.629 1.00 0.00 C ATOM 452 SG CYS A 31 1.506 1.297 2.007 1.00 0.00 S ATOM 0 H CYS A 31 -0.947 0.628 3.541 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.324 -0.651 0.978 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.032 -0.336 3.718 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.835 -1.069 2.344 1.00 0.00 H new ATOM 457 N LYS A 32 -0.729 -3.039 1.334 1.00 0.00 N ATOM 458 CA LYS A 32 -0.988 -4.494 1.532 1.00 0.00 C ATOM 459 C LYS A 32 0.166 -5.307 0.939 1.00 0.00 C ATOM 460 O LYS A 32 0.740 -4.937 -0.070 1.00 0.00 O ATOM 461 CB LYS A 32 -2.291 -4.774 0.778 1.00 0.00 C ATOM 462 CG LYS A 32 -2.769 -6.197 1.085 1.00 0.00 C ATOM 463 CD LYS A 32 -3.593 -6.196 2.375 1.00 0.00 C ATOM 464 CE LYS A 32 -3.931 -7.637 2.771 1.00 0.00 C ATOM 465 NZ LYS A 32 -5.203 -7.950 2.060 1.00 0.00 N ATOM 0 H LYS A 32 -0.702 -2.736 0.360 1.00 0.00 H new ATOM 0 HA LYS A 32 -1.067 -4.766 2.584 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -3.054 -4.053 1.070 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -2.135 -4.656 -0.294 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -3.370 -6.576 0.258 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -1.913 -6.864 1.189 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -3.034 -5.710 3.175 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -4.509 -5.623 2.233 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -3.137 -8.323 2.477 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -4.050 -7.731 3.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -5.496 -8.922 2.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -5.943 -7.286 2.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -5.058 -7.860 1.034 1.00 0.00 H new ATOM 479 N TYR A 33 0.512 -6.408 1.554 1.00 0.00 N ATOM 480 CA TYR A 33 1.632 -7.240 1.023 1.00 0.00 C ATOM 481 C TYR A 33 1.173 -8.023 -0.209 1.00 0.00 C ATOM 482 O TYR A 33 0.122 -8.638 -0.208 1.00 0.00 O ATOM 483 CB TYR A 33 2.009 -8.191 2.163 1.00 0.00 C ATOM 484 CG TYR A 33 3.425 -7.903 2.603 1.00 0.00 C ATOM 485 CD1 TYR A 33 4.493 -8.151 1.733 1.00 0.00 C ATOM 486 CD2 TYR A 33 3.668 -7.382 3.880 1.00 0.00 C ATOM 487 CE1 TYR A 33 5.804 -7.878 2.138 1.00 0.00 C ATOM 488 CE2 TYR A 33 4.978 -7.107 4.285 1.00 0.00 C ATOM 489 CZ TYR A 33 6.047 -7.356 3.414 1.00 0.00 C ATOM 490 OH TYR A 33 7.340 -7.084 3.814 1.00 0.00 O ATOM 0 H TYR A 33 0.068 -6.766 2.400 1.00 0.00 H new ATOM 0 HA TYR A 33 2.482 -6.632 0.711 1.00 0.00 H new ATOM 0 HB2 TYR A 33 1.323 -8.064 3.000 1.00 0.00 H new ATOM 0 HB3 TYR A 33 1.922 -9.226 1.833 1.00 0.00 H new ATOM 0 HD1 TYR A 33 4.305 -8.553 0.749 1.00 0.00 H new ATOM 0 HD2 TYR A 33 2.844 -7.193 4.552 1.00 0.00 H new ATOM 0 HE1 TYR A 33 6.628 -8.070 1.467 1.00 0.00 H new ATOM 0 HE2 TYR A 33 5.166 -6.703 5.269 1.00 0.00 H new ATOM 0 HH TYR A 33 7.680 -6.311 3.317 1.00 0.00 H new