USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 207 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 10 GLN :FLIP amide:sc= -2.25! C(o=-5.2!,f=-2.6!) USER MOD Set 1.2: A 24 ASN : amide:sc= -0.365 K(o=-2.6,f=-4.1) USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.0375 X(o=-0.038,f=-0.31) USER MOD Single : A 6 GLN :FLIP amide:sc= -0.936 F(o=-1.7,f=-0.94) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= -0.239 X(o=-0.24,f=-0.041) USER MOD Single : A 17 SER OG : rot -162:sc= 1.07 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN :FLIP amide:sc= -0.745 F(o=-6.4!,f=-0.74) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.371 12.560 -4.406 1.00 0.00 N ATOM 2 CA CYS A 1 -0.983 11.592 -3.454 1.00 0.00 C ATOM 3 C CYS A 1 -1.656 10.516 -4.330 1.00 0.00 C ATOM 4 O CYS A 1 -2.568 10.804 -5.081 1.00 0.00 O ATOM 5 CB CYS A 1 -1.997 12.366 -2.559 1.00 0.00 C ATOM 6 SG CYS A 1 -3.776 12.288 -2.877 1.00 0.00 S ATOM 0 H1 CYS A 1 0.103 13.318 -3.874 1.00 0.00 H new ATOM 0 H2 CYS A 1 0.325 12.068 -5.002 1.00 0.00 H new ATOM 0 H3 CYS A 1 -1.113 12.972 -5.008 1.00 0.00 H new ATOM 0 HA CYS A 1 -0.267 11.117 -2.784 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -1.841 12.027 -1.535 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -1.713 13.418 -2.593 1.00 0.00 H new ATOM 13 N ARG A 2 -1.178 9.300 -4.204 1.00 0.00 N ATOM 14 CA ARG A 2 -1.725 8.148 -4.998 1.00 0.00 C ATOM 15 C ARG A 2 -3.143 7.738 -4.577 1.00 0.00 C ATOM 16 O ARG A 2 -3.558 7.979 -3.463 1.00 0.00 O ATOM 17 CB ARG A 2 -0.757 6.944 -4.839 1.00 0.00 C ATOM 18 CG ARG A 2 -0.054 6.592 -6.178 1.00 0.00 C ATOM 19 CD ARG A 2 -0.594 5.252 -6.716 1.00 0.00 C ATOM 20 NE ARG A 2 0.515 4.526 -7.406 1.00 0.00 N ATOM 21 CZ ARG A 2 1.333 3.773 -6.717 1.00 0.00 C ATOM 22 NH1 ARG A 2 0.870 2.714 -6.111 1.00 0.00 N ATOM 23 NH2 ARG A 2 2.591 4.109 -6.656 1.00 0.00 N ATOM 0 H ARG A 2 -0.417 9.051 -3.572 1.00 0.00 H new ATOM 0 HA ARG A 2 -1.798 8.465 -6.038 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -0.006 7.178 -4.084 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -1.311 6.077 -4.480 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -0.226 7.383 -6.908 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.023 6.526 -6.027 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -0.988 4.649 -5.898 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -1.418 5.428 -7.408 1.00 0.00 H new ATOM 0 HE ARG A 2 0.634 4.618 -8.415 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -0.121 2.481 -6.177 1.00 0.00 H new ATOM 0 HH12 ARG A 2 1.499 2.120 -5.571 1.00 0.00 H new ATOM 0 HH21 ARG A 2 2.920 4.945 -7.140 1.00 0.00 H new ATOM 0 HH22 ARG A 2 3.247 3.536 -6.124 1.00 0.00 H new ATOM 37 N ILE A 3 -3.842 7.122 -5.497 1.00 0.00 N ATOM 38 CA ILE A 3 -5.237 6.662 -5.240 1.00 0.00 C ATOM 39 C ILE A 3 -5.255 5.326 -4.453 1.00 0.00 C ATOM 40 O ILE A 3 -4.276 4.605 -4.480 1.00 0.00 O ATOM 41 CB ILE A 3 -5.935 6.510 -6.613 1.00 0.00 C ATOM 42 CG1 ILE A 3 -5.213 5.440 -7.488 1.00 0.00 C ATOM 43 CG2 ILE A 3 -5.943 7.881 -7.338 1.00 0.00 C ATOM 44 CD1 ILE A 3 -5.953 5.258 -8.826 1.00 0.00 C ATOM 0 H ILE A 3 -3.495 6.916 -6.434 1.00 0.00 H new ATOM 0 HA ILE A 3 -5.765 7.389 -4.624 1.00 0.00 H new ATOM 0 HB ILE A 3 -6.960 6.176 -6.453 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -4.183 5.746 -7.673 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -5.173 4.490 -6.954 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -6.434 7.778 -8.306 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -6.483 8.609 -6.733 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -4.918 8.221 -7.486 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -5.439 4.508 -9.427 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -6.975 4.931 -8.635 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -5.970 6.206 -9.364 1.00 0.00 H new ATOM 71 N ASN A 5 -6.265 1.352 -3.448 1.00 0.00 N ATOM 72 CA ASN A 5 -6.093 0.028 -4.137 1.00 0.00 C ATOM 73 C ASN A 5 -5.011 -0.045 -5.237 1.00 0.00 C ATOM 74 O ASN A 5 -4.951 -1.020 -5.962 1.00 0.00 O ATOM 75 CB ASN A 5 -7.480 -0.399 -4.723 1.00 0.00 C ATOM 76 CG ASN A 5 -7.888 0.439 -5.943 1.00 0.00 C ATOM 77 OD1 ASN A 5 -7.374 0.274 -7.032 1.00 0.00 O ATOM 78 ND2 ASN A 5 -8.812 1.350 -5.798 1.00 0.00 N ATOM 0 HA ASN A 5 -5.727 -0.656 -3.371 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -7.443 -1.451 -5.005 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -8.242 -0.303 -3.950 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -9.098 1.918 -6.596 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -9.248 1.494 -4.887 1.00 0.00 H new ATOM 85 N GLN A 6 -4.188 0.971 -5.335 1.00 0.00 N ATOM 86 CA GLN A 6 -3.111 0.983 -6.369 1.00 0.00 C ATOM 87 C GLN A 6 -1.873 0.265 -5.817 1.00 0.00 C ATOM 88 O GLN A 6 -1.461 0.514 -4.700 1.00 0.00 O ATOM 89 CB GLN A 6 -2.769 2.436 -6.715 1.00 0.00 C ATOM 90 CG GLN A 6 -2.185 2.489 -8.146 1.00 0.00 C ATOM 91 CD GLN A 6 -3.267 2.941 -9.133 1.00 0.00 C ATOM 92 OE1 GLN A 6 -3.154 4.109 -9.704 1.00 0.00 O flip ATOM 93 NE2 GLN A 6 -4.223 2.236 -9.390 1.00 0.00 N flip ATOM 0 H GLN A 6 -4.218 1.797 -4.738 1.00 0.00 H new ATOM 0 HA GLN A 6 -3.447 0.469 -7.269 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -3.661 3.059 -6.649 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -2.049 2.834 -6.000 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -1.340 3.177 -8.178 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -1.807 1.507 -8.431 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -4.317 1.322 -8.947 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -4.932 2.558 -10.049 1.00 0.00 H new ATOM 102 N LYS A 7 -1.328 -0.599 -6.636 1.00 0.00 N ATOM 103 CA LYS A 7 -0.117 -1.397 -6.270 1.00 0.00 C ATOM 104 C LYS A 7 1.001 -0.597 -5.568 1.00 0.00 C ATOM 105 O LYS A 7 1.798 0.071 -6.201 1.00 0.00 O ATOM 106 CB LYS A 7 0.430 -2.058 -7.572 1.00 0.00 C ATOM 107 CG LYS A 7 0.267 -3.595 -7.488 1.00 0.00 C ATOM 108 CD LYS A 7 1.390 -4.205 -6.608 1.00 0.00 C ATOM 109 CE LYS A 7 2.610 -4.545 -7.481 1.00 0.00 C ATOM 110 NZ LYS A 7 3.732 -5.012 -6.619 1.00 0.00 N ATOM 0 H LYS A 7 -1.684 -0.790 -7.573 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.430 -2.137 -5.533 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.106 -1.673 -8.439 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.481 -1.801 -7.707 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.708 -3.842 -7.069 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.303 -4.027 -8.488 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.675 -3.501 -5.827 1.00 0.00 H new ATOM 0 HD3 LYS A 7 1.026 -5.104 -6.110 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.348 -5.318 -8.203 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.917 -3.668 -8.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.554 -5.241 -7.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 3.989 -4.261 -5.946 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 3.437 -5.860 -6.095 1.00 0.00 H new ATOM 124 N CYS A 8 1.003 -0.705 -4.263 1.00 0.00 N ATOM 125 CA CYS A 8 2.009 -0.009 -3.402 1.00 0.00 C ATOM 126 C CYS A 8 2.421 -0.957 -2.274 1.00 0.00 C ATOM 127 O CYS A 8 1.614 -1.732 -1.800 1.00 0.00 O ATOM 128 CB CYS A 8 1.382 1.251 -2.824 1.00 0.00 C ATOM 129 SG CYS A 8 0.003 1.082 -1.668 1.00 0.00 S ATOM 0 H CYS A 8 0.327 -1.265 -3.743 1.00 0.00 H new ATOM 0 HA CYS A 8 2.887 0.268 -3.985 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.170 1.811 -2.319 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.041 1.863 -3.659 1.00 0.00 H new ATOM 134 N PHE A 9 3.660 -0.867 -1.867 1.00 0.00 N ATOM 135 CA PHE A 9 4.157 -1.756 -0.774 1.00 0.00 C ATOM 136 C PHE A 9 3.948 -1.148 0.615 1.00 0.00 C ATOM 137 O PHE A 9 3.823 0.051 0.775 1.00 0.00 O ATOM 138 CB PHE A 9 5.661 -2.026 -1.000 1.00 0.00 C ATOM 139 CG PHE A 9 5.953 -3.520 -0.786 1.00 0.00 C ATOM 140 CD1 PHE A 9 6.133 -4.032 0.487 1.00 0.00 C ATOM 141 CD2 PHE A 9 6.036 -4.373 -1.872 1.00 0.00 C ATOM 142 CE1 PHE A 9 6.392 -5.375 0.669 1.00 0.00 C ATOM 143 CE2 PHE A 9 6.296 -5.715 -1.690 1.00 0.00 C ATOM 144 CZ PHE A 9 6.474 -6.217 -0.419 1.00 0.00 C ATOM 0 H PHE A 9 4.350 -0.217 -2.244 1.00 0.00 H new ATOM 0 HA PHE A 9 3.585 -2.683 -0.808 1.00 0.00 H new ATOM 0 HB2 PHE A 9 5.947 -1.730 -2.009 1.00 0.00 H new ATOM 0 HB3 PHE A 9 6.256 -1.426 -0.312 1.00 0.00 H new ATOM 0 HD1 PHE A 9 6.070 -3.377 1.343 1.00 0.00 H new ATOM 0 HD2 PHE A 9 5.896 -3.985 -2.870 1.00 0.00 H new ATOM 0 HE1 PHE A 9 6.531 -5.767 1.666 1.00 0.00 H new ATOM 0 HE2 PHE A 9 6.360 -6.373 -2.544 1.00 0.00 H new ATOM 0 HZ PHE A 9 6.677 -7.268 -0.276 1.00 0.00 H new ATOM 154 N GLN A 10 3.922 -2.041 1.574 1.00 0.00 N ATOM 155 CA GLN A 10 3.735 -1.686 3.008 1.00 0.00 C ATOM 156 C GLN A 10 4.850 -0.741 3.487 1.00 0.00 C ATOM 157 O GLN A 10 4.727 -0.101 4.514 1.00 0.00 O ATOM 158 CB GLN A 10 3.753 -2.981 3.848 1.00 0.00 C ATOM 159 CG GLN A 10 2.503 -3.847 3.552 1.00 0.00 C ATOM 160 CD GLN A 10 2.695 -4.618 2.239 1.00 0.00 C ATOM 161 OE1 GLN A 10 2.033 -4.236 1.184 1.00 0.00 O flip ATOM 162 NE2 GLN A 10 3.445 -5.572 2.161 1.00 0.00 N flip ATOM 0 H GLN A 10 4.028 -3.042 1.409 1.00 0.00 H new ATOM 0 HA GLN A 10 2.780 -1.173 3.127 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.656 -3.550 3.627 1.00 0.00 H new ATOM 0 HB3 GLN A 10 3.785 -2.731 4.909 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.332 -4.545 4.371 1.00 0.00 H new ATOM 0 HG3 GLN A 10 1.619 -3.213 3.485 1.00 0.00 H new ATOM 0 HE21 GLN A 10 3.968 -5.878 2.982 1.00 0.00 H new ATOM 0 HE22 GLN A 10 3.552 -6.066 1.275 1.00 0.00 H new ATOM 171 N HIS A 11 5.903 -0.699 2.709 1.00 0.00 N ATOM 172 CA HIS A 11 7.087 0.163 3.003 1.00 0.00 C ATOM 173 C HIS A 11 7.067 1.368 2.053 1.00 0.00 C ATOM 174 O HIS A 11 7.485 2.451 2.414 1.00 0.00 O ATOM 175 CB HIS A 11 8.376 -0.664 2.785 1.00 0.00 C ATOM 176 CG HIS A 11 8.946 -1.145 4.126 1.00 0.00 C ATOM 177 ND1 HIS A 11 9.420 -2.328 4.348 1.00 0.00 N ATOM 178 CD2 HIS A 11 9.089 -0.490 5.337 1.00 0.00 C ATOM 179 CE1 HIS A 11 9.823 -2.413 5.576 1.00 0.00 C ATOM 180 NE2 HIS A 11 9.636 -1.293 6.228 1.00 0.00 N ATOM 0 H HIS A 11 5.992 -1.246 1.853 1.00 0.00 H new ATOM 0 HA HIS A 11 7.057 0.515 4.034 1.00 0.00 H new ATOM 0 HB2 HIS A 11 8.160 -1.521 2.148 1.00 0.00 H new ATOM 0 HB3 HIS A 11 9.118 -0.059 2.265 1.00 0.00 H new ATOM 0 HD2 HIS A 11 8.795 0.532 5.525 1.00 0.00 H new ATOM 0 HE1 HIS A 11 10.260 -3.300 6.010 1.00 0.00 H new ATOM 0 HE2 HIS A 11 9.862 -1.089 7.202 1.00 0.00 H new ATOM 188 N LEU A 12 6.577 1.128 0.862 1.00 0.00 N ATOM 189 CA LEU A 12 6.490 2.194 -0.182 1.00 0.00 C ATOM 190 C LEU A 12 5.051 2.711 -0.280 1.00 0.00 C ATOM 191 O LEU A 12 4.357 2.509 -1.259 1.00 0.00 O ATOM 192 CB LEU A 12 6.968 1.584 -1.525 1.00 0.00 C ATOM 193 CG LEU A 12 8.415 1.021 -1.375 1.00 0.00 C ATOM 194 CD1 LEU A 12 8.814 0.291 -2.671 1.00 0.00 C ATOM 195 CD2 LEU A 12 9.421 2.170 -1.109 1.00 0.00 C ATOM 0 H LEU A 12 6.226 0.218 0.564 1.00 0.00 H new ATOM 0 HA LEU A 12 7.123 3.044 0.074 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.290 0.788 -1.833 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.944 2.343 -2.307 1.00 0.00 H new ATOM 0 HG LEU A 12 8.437 0.330 -0.532 1.00 0.00 H new ATOM 0 HD11 LEU A 12 9.825 -0.104 -2.570 1.00 0.00 H new ATOM 0 HD12 LEU A 12 8.121 -0.530 -2.855 1.00 0.00 H new ATOM 0 HD13 LEU A 12 8.779 0.989 -3.507 1.00 0.00 H new ATOM 0 HD21 LEU A 12 10.425 1.758 -1.007 1.00 0.00 H new ATOM 0 HD22 LEU A 12 9.400 2.872 -1.942 1.00 0.00 H new ATOM 0 HD23 LEU A 12 9.147 2.688 -0.190 1.00 0.00 H new ATOM 207 N ASP A 13 4.660 3.376 0.776 1.00 0.00 N ATOM 208 CA ASP A 13 3.287 3.956 0.858 1.00 0.00 C ATOM 209 C ASP A 13 3.243 5.322 0.163 1.00 0.00 C ATOM 210 O ASP A 13 3.522 6.351 0.744 1.00 0.00 O ATOM 211 CB ASP A 13 2.907 4.081 2.344 1.00 0.00 C ATOM 212 CG ASP A 13 2.589 2.675 2.880 1.00 0.00 C ATOM 213 OD1 ASP A 13 3.534 1.911 2.989 1.00 0.00 O ATOM 214 OD2 ASP A 13 1.422 2.440 3.147 1.00 0.00 O ATOM 0 H ASP A 13 5.243 3.544 1.596 1.00 0.00 H new ATOM 0 HA ASP A 13 2.572 3.308 0.350 1.00 0.00 H new ATOM 0 HB2 ASP A 13 3.725 4.527 2.909 1.00 0.00 H new ATOM 0 HB3 ASP A 13 2.044 4.737 2.462 1.00 0.00 H new ATOM 219 N ASP A 14 2.884 5.251 -1.090 1.00 0.00 N ATOM 220 CA ASP A 14 2.767 6.452 -1.972 1.00 0.00 C ATOM 221 C ASP A 14 1.343 7.030 -1.897 1.00 0.00 C ATOM 222 O ASP A 14 1.117 8.185 -2.203 1.00 0.00 O ATOM 223 CB ASP A 14 3.086 6.023 -3.414 1.00 0.00 C ATOM 224 CG ASP A 14 2.436 4.652 -3.716 1.00 0.00 C ATOM 225 OD1 ASP A 14 1.221 4.632 -3.835 1.00 0.00 O ATOM 226 OD2 ASP A 14 3.193 3.699 -3.808 1.00 0.00 O ATOM 0 H ASP A 14 2.658 4.374 -1.558 1.00 0.00 H new ATOM 0 HA ASP A 14 3.465 7.223 -1.646 1.00 0.00 H new ATOM 0 HB2 ASP A 14 2.717 6.772 -4.115 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.165 5.961 -3.553 1.00 0.00 H new ATOM 231 N CYS A 15 0.441 6.177 -1.483 1.00 0.00 N ATOM 232 CA CYS A 15 -1.003 6.509 -1.338 1.00 0.00 C ATOM 233 C CYS A 15 -1.295 7.818 -0.606 1.00 0.00 C ATOM 234 O CYS A 15 -0.497 8.304 0.171 1.00 0.00 O ATOM 235 CB CYS A 15 -1.646 5.344 -0.609 1.00 0.00 C ATOM 236 SG CYS A 15 -1.011 3.702 -1.017 1.00 0.00 S ATOM 0 H CYS A 15 0.664 5.215 -1.228 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.414 6.664 -2.336 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.526 5.502 0.463 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.716 5.359 -0.815 1.00 0.00 H new ATOM 241 N CYS A 16 -2.459 8.338 -0.898 1.00 0.00 N ATOM 242 CA CYS A 16 -2.916 9.615 -0.274 1.00 0.00 C ATOM 243 C CYS A 16 -3.123 9.306 1.217 1.00 0.00 C ATOM 244 O CYS A 16 -2.823 10.109 2.079 1.00 0.00 O ATOM 245 CB CYS A 16 -4.232 10.048 -0.948 1.00 0.00 C ATOM 246 SG CYS A 16 -4.539 11.826 -1.064 1.00 0.00 S ATOM 0 H CYS A 16 -3.123 7.925 -1.553 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.200 10.428 -0.394 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.251 9.633 -1.956 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -5.059 9.595 -0.402 1.00 0.00 H new ATOM 251 N SER A 17 -3.636 8.122 1.447 1.00 0.00 N ATOM 252 CA SER A 17 -3.913 7.617 2.818 1.00 0.00 C ATOM 253 C SER A 17 -2.609 7.085 3.445 1.00 0.00 C ATOM 254 O SER A 17 -2.559 6.820 4.631 1.00 0.00 O ATOM 255 CB SER A 17 -4.952 6.498 2.703 1.00 0.00 C ATOM 256 OG SER A 17 -4.315 5.494 1.919 1.00 0.00 O ATOM 0 H SER A 17 -3.881 7.464 0.707 1.00 0.00 H new ATOM 0 HA SER A 17 -4.295 8.413 3.456 1.00 0.00 H new ATOM 0 HB2 SER A 17 -5.233 6.116 3.684 1.00 0.00 H new ATOM 0 HB3 SER A 17 -5.866 6.853 2.226 1.00 0.00 H new ATOM 0 HG SER A 17 -4.991 4.883 1.558 1.00 0.00 H new ATOM 262 N ARG A 18 -1.601 6.950 2.610 1.00 0.00 N ATOM 263 CA ARG A 18 -0.254 6.444 3.034 1.00 0.00 C ATOM 264 C ARG A 18 -0.389 5.072 3.720 1.00 0.00 C ATOM 265 O ARG A 18 0.401 4.706 4.569 1.00 0.00 O ATOM 266 CB ARG A 18 0.391 7.482 4.001 1.00 0.00 C ATOM 267 CG ARG A 18 0.701 8.803 3.245 1.00 0.00 C ATOM 268 CD ARG A 18 1.867 8.623 2.242 1.00 0.00 C ATOM 269 NE ARG A 18 3.010 7.953 2.932 1.00 0.00 N ATOM 270 CZ ARG A 18 4.033 8.655 3.333 1.00 0.00 C ATOM 271 NH1 ARG A 18 3.922 9.370 4.418 1.00 0.00 N ATOM 272 NH2 ARG A 18 5.132 8.616 2.632 1.00 0.00 N ATOM 0 H ARG A 18 -1.661 7.178 1.618 1.00 0.00 H new ATOM 0 HA ARG A 18 0.384 6.319 2.159 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.283 7.681 4.834 1.00 0.00 H new ATOM 0 HB3 ARG A 18 1.309 7.073 4.425 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -0.190 9.136 2.713 1.00 0.00 H new ATOM 0 HG3 ARG A 18 0.954 9.583 3.963 1.00 0.00 H new ATOM 0 HD2 ARG A 18 1.541 8.026 1.390 1.00 0.00 H new ATOM 0 HD3 ARG A 18 2.180 9.592 1.852 1.00 0.00 H new ATOM 0 HE ARG A 18 2.990 6.945 3.090 1.00 0.00 H new ATOM 0 HH11 ARG A 18 3.045 9.374 4.939 1.00 0.00 H new ATOM 0 HH12 ARG A 18 4.712 9.925 4.746 1.00 0.00 H new ATOM 0 HH21 ARG A 18 5.179 8.044 1.789 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.945 9.157 2.927 1.00 0.00 H new ATOM 286 N LYS A 19 -1.408 4.361 3.304 1.00 0.00 N ATOM 287 CA LYS A 19 -1.708 3.010 3.846 1.00 0.00 C ATOM 288 C LYS A 19 -1.786 2.017 2.682 1.00 0.00 C ATOM 289 O LYS A 19 -2.553 2.211 1.759 1.00 0.00 O ATOM 290 CB LYS A 19 -3.043 3.082 4.581 1.00 0.00 C ATOM 291 CG LYS A 19 -2.812 3.522 6.040 1.00 0.00 C ATOM 292 CD LYS A 19 -4.175 3.772 6.716 1.00 0.00 C ATOM 293 CE LYS A 19 -3.950 4.177 8.183 1.00 0.00 C ATOM 294 NZ LYS A 19 -5.263 4.361 8.862 1.00 0.00 N ATOM 0 H LYS A 19 -2.062 4.677 2.588 1.00 0.00 H new ATOM 0 HA LYS A 19 -0.931 2.680 4.536 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.707 3.786 4.080 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.534 2.109 4.558 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -2.260 2.754 6.581 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -2.207 4.428 6.068 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -4.716 4.558 6.189 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -4.789 2.873 6.665 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -3.369 3.411 8.696 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -3.373 5.100 8.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -5.106 4.635 9.853 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -5.803 5.107 8.378 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -5.798 3.470 8.830 1.00 0.00 H new ATOM 308 N CYS A 20 -0.978 0.992 2.770 1.00 0.00 N ATOM 309 CA CYS A 20 -0.923 -0.068 1.737 1.00 0.00 C ATOM 310 C CYS A 20 -1.218 -1.389 2.451 1.00 0.00 C ATOM 311 O CYS A 20 -0.461 -1.819 3.299 1.00 0.00 O ATOM 312 CB CYS A 20 0.472 -0.020 1.137 1.00 0.00 C ATOM 313 SG CYS A 20 0.806 1.456 0.148 1.00 0.00 S ATOM 0 H CYS A 20 -0.333 0.848 3.547 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.645 0.054 0.930 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.204 -0.076 1.943 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.617 -0.902 0.513 1.00 0.00 H new ATOM 318 N ASN A 21 -2.320 -1.991 2.079 1.00 0.00 N ATOM 319 CA ASN A 21 -2.740 -3.288 2.694 1.00 0.00 C ATOM 320 C ASN A 21 -1.809 -4.452 2.325 1.00 0.00 C ATOM 321 O ASN A 21 -0.881 -4.301 1.553 1.00 0.00 O ATOM 322 CB ASN A 21 -4.195 -3.607 2.241 1.00 0.00 C ATOM 323 CG ASN A 21 -4.372 -3.365 0.733 1.00 0.00 C ATOM 324 OD1 ASN A 21 -3.447 -3.786 -0.080 1.00 0.00 O flip ATOM 325 ND2 ASN A 21 -5.348 -2.797 0.285 1.00 0.00 N flip ATOM 0 H ASN A 21 -2.955 -1.634 1.365 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.686 -3.178 3.777 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.433 -4.644 2.476 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.897 -2.985 2.797 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -6.078 -2.464 0.915 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -5.438 -2.653 -0.721 1.00 0.00 H new ATOM 332 N ARG A 22 -2.109 -5.584 2.910 1.00 0.00 N ATOM 333 CA ARG A 22 -1.333 -6.829 2.687 1.00 0.00 C ATOM 334 C ARG A 22 -1.374 -7.313 1.230 1.00 0.00 C ATOM 335 O ARG A 22 -0.612 -8.182 0.853 1.00 0.00 O ATOM 336 CB ARG A 22 -1.893 -7.908 3.631 1.00 0.00 C ATOM 337 CG ARG A 22 -3.379 -8.210 3.320 1.00 0.00 C ATOM 338 CD ARG A 22 -3.927 -9.162 4.392 1.00 0.00 C ATOM 339 NE ARG A 22 -5.362 -9.425 4.083 1.00 0.00 N ATOM 340 CZ ARG A 22 -5.820 -10.647 4.102 1.00 0.00 C ATOM 341 NH1 ARG A 22 -5.569 -11.428 3.089 1.00 0.00 N ATOM 342 NH2 ARG A 22 -6.513 -11.044 5.134 1.00 0.00 N ATOM 0 H ARG A 22 -2.891 -5.693 3.556 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.283 -6.625 2.900 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.306 -8.821 3.533 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.796 -7.576 4.665 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -3.957 -7.286 3.306 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -3.473 -8.660 2.332 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -3.362 -10.094 4.399 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -3.825 -8.720 5.383 1.00 0.00 H new ATOM 0 HE ARG A 22 -5.985 -8.650 3.857 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -5.023 -11.081 2.300 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -5.918 -12.386 3.085 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -6.688 -10.403 5.908 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -6.879 -11.995 5.167 1.00 0.00 H new ATOM 356 N PHE A 23 -2.261 -6.735 0.457 1.00 0.00 N ATOM 357 CA PHE A 23 -2.403 -7.111 -0.974 1.00 0.00 C ATOM 358 C PHE A 23 -1.459 -6.232 -1.811 1.00 0.00 C ATOM 359 O PHE A 23 -1.554 -6.190 -3.023 1.00 0.00 O ATOM 360 CB PHE A 23 -3.859 -6.883 -1.379 1.00 0.00 C ATOM 361 CG PHE A 23 -4.817 -7.583 -0.400 1.00 0.00 C ATOM 362 CD1 PHE A 23 -4.999 -8.953 -0.456 1.00 0.00 C ATOM 363 CD2 PHE A 23 -5.512 -6.852 0.546 1.00 0.00 C ATOM 364 CE1 PHE A 23 -5.863 -9.580 0.418 1.00 0.00 C ATOM 365 CE2 PHE A 23 -6.376 -7.479 1.420 1.00 0.00 C ATOM 366 CZ PHE A 23 -6.552 -8.843 1.355 1.00 0.00 C ATOM 0 H PHE A 23 -2.902 -6.005 0.769 1.00 0.00 H new ATOM 0 HA PHE A 23 -2.142 -8.156 -1.139 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -4.072 -5.814 -1.400 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -4.024 -7.261 -2.388 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -4.461 -9.536 -1.189 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -5.377 -5.782 0.601 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -5.999 -10.650 0.367 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -6.914 -6.900 2.155 1.00 0.00 H new ATOM 0 HZ PHE A 23 -7.229 -9.334 2.038 1.00 0.00 H new ATOM 376 N ASN A 24 -0.574 -5.558 -1.113 1.00 0.00 N ATOM 377 CA ASN A 24 0.433 -4.648 -1.734 1.00 0.00 C ATOM 378 C ASN A 24 -0.234 -3.648 -2.676 1.00 0.00 C ATOM 379 O ASN A 24 0.259 -3.351 -3.745 1.00 0.00 O ATOM 380 CB ASN A 24 1.476 -5.516 -2.481 1.00 0.00 C ATOM 381 CG ASN A 24 2.208 -6.376 -1.443 1.00 0.00 C ATOM 382 OD1 ASN A 24 3.310 -6.075 -1.031 1.00 0.00 O ATOM 383 ND2 ASN A 24 1.625 -7.456 -0.996 1.00 0.00 N ATOM 0 H ASN A 24 -0.510 -5.607 -0.096 1.00 0.00 H new ATOM 0 HA ASN A 24 0.930 -4.064 -0.959 1.00 0.00 H new ATOM 0 HB2 ASN A 24 0.986 -6.148 -3.222 1.00 0.00 H new ATOM 0 HB3 ASN A 24 2.183 -4.884 -3.019 1.00 0.00 H new ATOM 0 HD21 ASN A 24 2.095 -8.041 -0.305 1.00 0.00 H new ATOM 0 HD22 ASN A 24 0.699 -7.715 -1.338 1.00 0.00 H new ATOM 390 N LYS A 25 -1.358 -3.174 -2.208 1.00 0.00 N ATOM 391 CA LYS A 25 -2.183 -2.180 -2.946 1.00 0.00 C ATOM 392 C LYS A 25 -2.541 -1.092 -1.928 1.00 0.00 C ATOM 393 O LYS A 25 -2.418 -1.319 -0.740 1.00 0.00 O ATOM 394 CB LYS A 25 -3.431 -2.888 -3.472 1.00 0.00 C ATOM 395 CG LYS A 25 -3.152 -3.441 -4.887 1.00 0.00 C ATOM 396 CD LYS A 25 -4.401 -4.186 -5.415 1.00 0.00 C ATOM 397 CE LYS A 25 -4.407 -5.632 -4.888 1.00 0.00 C ATOM 398 NZ LYS A 25 -5.656 -6.327 -5.310 1.00 0.00 N ATOM 0 H LYS A 25 -1.751 -3.449 -1.308 1.00 0.00 H new ATOM 0 HA LYS A 25 -1.665 -1.740 -3.798 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -3.711 -3.700 -2.801 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -4.271 -2.194 -3.500 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -2.892 -2.625 -5.561 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.298 -4.118 -4.861 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.306 -3.669 -5.096 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -4.402 -4.186 -6.505 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -3.537 -6.169 -5.267 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.332 -5.631 -3.801 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -5.650 -7.302 -4.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -6.481 -5.822 -4.928 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -5.711 -6.343 -6.348 1.00 0.00 H new ATOM 412 N CYS A 26 -2.972 0.057 -2.387 1.00 0.00 N ATOM 413 CA CYS A 26 -3.325 1.135 -1.424 1.00 0.00 C ATOM 414 C CYS A 26 -4.638 0.815 -0.706 1.00 0.00 C ATOM 415 O CYS A 26 -5.324 -0.133 -1.042 1.00 0.00 O ATOM 416 CB CYS A 26 -3.442 2.450 -2.188 1.00 0.00 C ATOM 417 SG CYS A 26 -1.907 3.216 -2.758 1.00 0.00 S ATOM 0 H CYS A 26 -3.092 0.290 -3.373 1.00 0.00 H new ATOM 0 HA CYS A 26 -2.546 1.215 -0.666 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -4.077 2.280 -3.057 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -3.960 3.166 -1.550 1.00 0.00 H new ATOM 422 N VAL A 27 -4.931 1.631 0.268 1.00 0.00 N ATOM 423 CA VAL A 27 -6.175 1.465 1.080 1.00 0.00 C ATOM 424 C VAL A 27 -6.996 2.770 1.057 1.00 0.00 C ATOM 425 O VAL A 27 -6.373 3.820 1.007 1.00 0.00 O ATOM 426 CB VAL A 27 -5.746 1.090 2.525 1.00 0.00 C ATOM 427 CG1 VAL A 27 -6.985 0.675 3.347 1.00 0.00 C ATOM 428 CG2 VAL A 27 -4.767 -0.112 2.485 1.00 0.00 C ATOM 429 OXT VAL A 27 -8.209 2.645 1.089 1.00 0.00 O ATOM 0 H VAL A 27 -4.350 2.423 0.543 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.808 0.678 0.671 1.00 0.00 H new ATOM 0 HB VAL A 27 -5.264 1.955 2.981 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -6.679 0.413 4.360 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -7.691 1.504 3.385 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.461 -0.186 2.878 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.468 -0.372 3.501 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -5.259 -0.967 2.021 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -3.884 0.157 1.905 1.00 0.00 H new