USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 185 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 14 CYS SG : rot 126:sc= 0.0429 USER MOD Set 1.2: A 17 CYS SG : rot -40:sc= -5.46! USER MOD Set 1.3: A 21 ASN : amide:sc= -6.75! C(o=-11!,f=-9.1!) USER MOD Set 1.4: A 28 CYS SG : rot 144:sc= 1.15 USER MOD Set 1.5: A 31 CYS SG : rot -43:sc= 0.15 USER MOD Single : A 11 SER OG : rot -21:sc= 0.143 USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=-0.4) USER MOD Single : A 22 LYS NZ :NH3+ 171:sc= -0.0056 (180deg=-0.1) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot -130:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 102 N SER A 11 0.181 4.487 12.567 1.00 0.00 N ATOM 103 CA SER A 11 1.116 3.368 12.568 1.00 0.00 C ATOM 104 C SER A 11 0.379 2.044 12.396 1.00 0.00 C ATOM 105 O SER A 11 -0.688 1.836 12.973 1.00 0.00 O ATOM 106 CB SER A 11 1.922 3.351 13.868 1.00 0.00 C ATOM 107 OG SER A 11 1.068 3.385 14.998 1.00 0.00 O ATOM 0 HA SER A 11 1.798 3.496 11.727 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.542 2.455 13.904 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.597 4.207 13.892 1.00 0.00 H new ATOM 0 HG SER A 11 0.196 3.749 14.738 1.00 0.00 H new ATOM 113 N TRP A 12 0.957 1.152 11.599 1.00 0.00 N ATOM 114 CA TRP A 12 0.356 -0.153 11.350 1.00 0.00 C ATOM 115 C TRP A 12 1.344 -1.274 11.652 1.00 0.00 C ATOM 116 O TRP A 12 2.323 -1.463 10.930 1.00 0.00 O ATOM 117 CB TRP A 12 -0.118 -0.251 9.899 1.00 0.00 C ATOM 118 CG TRP A 12 0.998 -0.160 8.903 1.00 0.00 C ATOM 119 CD1 TRP A 12 1.543 0.980 8.385 1.00 0.00 C ATOM 120 CD2 TRP A 12 1.703 -1.253 8.304 1.00 0.00 C ATOM 121 NE1 TRP A 12 2.545 0.662 7.499 1.00 0.00 N ATOM 122 CE2 TRP A 12 2.663 -0.701 7.432 1.00 0.00 C ATOM 123 CE3 TRP A 12 1.618 -2.643 8.419 1.00 0.00 C ATOM 124 CZ2 TRP A 12 3.529 -1.493 6.682 1.00 0.00 C ATOM 125 CZ3 TRP A 12 2.478 -3.427 7.674 1.00 0.00 C ATOM 126 CH2 TRP A 12 3.424 -2.851 6.815 1.00 0.00 C ATOM 0 H TRP A 12 1.841 1.309 11.114 1.00 0.00 H new ATOM 0 HA TRP A 12 -0.502 -0.262 12.013 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -0.644 -1.195 9.759 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -0.836 0.546 9.704 1.00 0.00 H new ATOM 0 HD1 TRP A 12 1.233 1.984 8.635 1.00 0.00 H new ATOM 0 HE1 TRP A 12 3.109 1.332 6.976 1.00 0.00 H new ATOM 0 HE3 TRP A 12 0.893 -3.097 9.079 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 4.258 -1.051 6.019 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 2.420 -4.502 7.755 1.00 0.00 H new ATOM 0 HH2 TRP A 12 4.083 -3.491 6.247 1.00 0.00 H new ATOM 137 N ASP A 13 1.082 -2.016 12.723 1.00 0.00 N ATOM 138 CA ASP A 13 1.948 -3.120 13.119 1.00 0.00 C ATOM 139 C ASP A 13 1.830 -4.282 12.139 1.00 0.00 C ATOM 140 O ASP A 13 0.740 -4.806 11.909 1.00 0.00 O ATOM 141 CB ASP A 13 1.597 -3.590 14.532 1.00 0.00 C ATOM 142 CG ASP A 13 2.803 -4.117 15.283 1.00 0.00 C ATOM 143 OD1 ASP A 13 3.639 -3.295 15.716 1.00 0.00 O ATOM 144 OD2 ASP A 13 2.912 -5.351 15.439 1.00 0.00 O ATOM 0 H ASP A 13 0.277 -1.873 13.332 1.00 0.00 H new ATOM 0 HA ASP A 13 2.978 -2.763 13.108 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.159 -2.762 15.089 1.00 0.00 H new ATOM 0 HB3 ASP A 13 0.839 -4.371 14.474 1.00 0.00 H new ATOM 149 N CYS A 14 2.960 -4.680 11.562 1.00 0.00 N ATOM 150 CA CYS A 14 2.984 -5.779 10.605 1.00 0.00 C ATOM 151 C CYS A 14 2.345 -7.032 11.198 1.00 0.00 C ATOM 152 O CYS A 14 2.176 -7.138 12.413 1.00 0.00 O ATOM 153 CB CYS A 14 4.422 -6.080 10.179 1.00 0.00 C ATOM 154 SG CYS A 14 4.566 -7.387 8.918 1.00 0.00 S ATOM 0 H CYS A 14 3.871 -4.257 11.741 1.00 0.00 H new ATOM 0 HA CYS A 14 2.408 -5.478 9.730 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.874 -5.166 9.793 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.996 -6.373 11.058 1.00 0.00 H new ATOM 0 HG CYS A 14 5.246 -6.939 7.904 1.00 0.00 H new ATOM 159 N GLU A 15 1.993 -7.977 10.332 1.00 0.00 N ATOM 160 CA GLU A 15 1.372 -9.221 10.771 1.00 0.00 C ATOM 161 C GLU A 15 2.270 -10.416 10.461 1.00 0.00 C ATOM 162 O GLU A 15 2.201 -11.449 11.128 1.00 0.00 O ATOM 163 CB GLU A 15 0.011 -9.404 10.097 1.00 0.00 C ATOM 164 CG GLU A 15 -0.946 -8.248 10.336 1.00 0.00 C ATOM 165 CD GLU A 15 -2.401 -8.663 10.226 1.00 0.00 C ATOM 166 OE1 GLU A 15 -2.754 -9.736 10.756 1.00 0.00 O ATOM 167 OE2 GLU A 15 -3.186 -7.912 9.609 1.00 0.00 O ATOM 0 H GLU A 15 2.127 -7.905 9.323 1.00 0.00 H new ATOM 0 HA GLU A 15 1.230 -9.165 11.850 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.160 -9.526 9.024 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.445 -10.324 10.462 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.765 -7.830 11.326 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.742 -7.457 9.614 1.00 0.00 H new ATOM 174 N LEU A 16 3.111 -10.267 9.443 1.00 0.00 N ATOM 175 CA LEU A 16 4.023 -11.333 9.043 1.00 0.00 C ATOM 176 C LEU A 16 5.081 -11.576 10.114 1.00 0.00 C ATOM 177 O LEU A 16 5.354 -12.718 10.486 1.00 0.00 O ATOM 178 CB LEU A 16 4.696 -10.983 7.715 1.00 0.00 C ATOM 179 CG LEU A 16 3.910 -11.334 6.451 1.00 0.00 C ATOM 180 CD1 LEU A 16 3.645 -12.830 6.386 1.00 0.00 C ATOM 181 CD2 LEU A 16 2.603 -10.556 6.402 1.00 0.00 C ATOM 0 H LEU A 16 3.180 -9.419 8.880 1.00 0.00 H new ATOM 0 HA LEU A 16 3.442 -12.247 8.919 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.901 -9.913 7.706 1.00 0.00 H new ATOM 0 HB3 LEU A 16 5.659 -11.492 7.673 1.00 0.00 H new ATOM 0 HG LEU A 16 4.509 -11.054 5.584 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.085 -13.061 5.480 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.593 -13.367 6.373 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.067 -13.135 7.258 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.057 -10.818 5.496 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.999 -10.804 7.274 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.816 -9.487 6.401 1.00 0.00 H new ATOM 193 N CYS A 17 5.673 -10.494 10.609 1.00 0.00 N ATOM 194 CA CYS A 17 6.700 -10.588 11.639 1.00 0.00 C ATOM 195 C CYS A 17 6.247 -9.900 12.924 1.00 0.00 C ATOM 196 O CYS A 17 6.946 -9.931 13.938 1.00 0.00 O ATOM 197 CB CYS A 17 8.006 -9.961 11.146 1.00 0.00 C ATOM 198 SG CYS A 17 7.868 -8.195 10.719 1.00 0.00 S ATOM 0 H CYS A 17 5.459 -9.542 10.313 1.00 0.00 H new ATOM 0 HA CYS A 17 6.869 -11.644 11.852 1.00 0.00 H new ATOM 0 HB2 CYS A 17 8.767 -10.079 11.917 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.352 -10.510 10.270 1.00 0.00 H new ATOM 0 HG CYS A 17 6.738 -7.982 10.113 1.00 0.00 H new ATOM 203 N LEU A 18 5.073 -9.281 12.874 1.00 0.00 N ATOM 204 CA LEU A 18 4.524 -8.586 14.033 1.00 0.00 C ATOM 205 C LEU A 18 5.441 -7.447 14.469 1.00 0.00 C ATOM 206 O LEU A 18 5.584 -7.173 15.661 1.00 0.00 O ATOM 207 CB LEU A 18 4.322 -9.565 15.191 1.00 0.00 C ATOM 208 CG LEU A 18 3.133 -10.518 15.064 1.00 0.00 C ATOM 209 CD1 LEU A 18 1.823 -9.753 15.162 1.00 0.00 C ATOM 210 CD2 LEU A 18 3.206 -11.290 13.754 1.00 0.00 C ATOM 0 H LEU A 18 4.483 -9.246 12.043 1.00 0.00 H new ATOM 0 HA LEU A 18 3.560 -8.164 13.750 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.229 -10.160 15.300 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.205 -8.991 16.110 1.00 0.00 H new ATOM 0 HG LEU A 18 3.175 -11.232 15.886 1.00 0.00 H new ATOM 0 HD11 LEU A 18 0.988 -10.448 15.069 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.769 -9.247 16.126 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.772 -9.015 14.361 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.352 -11.963 13.680 1.00 0.00 H new ATOM 0 HD22 LEU A 18 3.190 -10.591 12.918 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.129 -11.870 13.724 1.00 0.00 H new ATOM 222 N VAL A 19 6.058 -6.785 13.495 1.00 0.00 N ATOM 223 CA VAL A 19 6.958 -5.674 13.778 1.00 0.00 C ATOM 224 C VAL A 19 6.344 -4.346 13.348 1.00 0.00 C ATOM 225 O VAL A 19 5.779 -4.237 12.261 1.00 0.00 O ATOM 226 CB VAL A 19 8.313 -5.854 13.067 1.00 0.00 C ATOM 227 CG1 VAL A 19 9.197 -4.635 13.284 1.00 0.00 C ATOM 228 CG2 VAL A 19 9.005 -7.118 13.554 1.00 0.00 C ATOM 0 H VAL A 19 5.951 -6.999 12.504 1.00 0.00 H new ATOM 0 HA VAL A 19 7.120 -5.665 14.856 1.00 0.00 H new ATOM 0 HB VAL A 19 8.132 -5.955 11.997 1.00 0.00 H new ATOM 0 HG11 VAL A 19 10.149 -4.781 12.774 1.00 0.00 H new ATOM 0 HG12 VAL A 19 8.702 -3.751 12.882 1.00 0.00 H new ATOM 0 HG13 VAL A 19 9.374 -4.499 14.351 1.00 0.00 H new ATOM 0 HG21 VAL A 19 9.961 -7.230 13.042 1.00 0.00 H new ATOM 0 HG22 VAL A 19 9.175 -7.049 14.628 1.00 0.00 H new ATOM 0 HG23 VAL A 19 8.376 -7.982 13.341 1.00 0.00 H new ATOM 238 N GLN A 20 6.461 -3.341 14.209 1.00 0.00 N ATOM 239 CA GLN A 20 5.916 -2.020 13.918 1.00 0.00 C ATOM 240 C GLN A 20 6.503 -1.461 12.626 1.00 0.00 C ATOM 241 O GLN A 20 7.566 -1.891 12.180 1.00 0.00 O ATOM 242 CB GLN A 20 6.199 -1.062 15.077 1.00 0.00 C ATOM 243 CG GLN A 20 5.302 0.166 15.084 1.00 0.00 C ATOM 244 CD GLN A 20 5.731 1.195 16.111 1.00 0.00 C ATOM 245 OE1 GLN A 20 6.283 0.853 17.157 1.00 0.00 O ATOM 246 NE2 GLN A 20 5.477 2.466 15.818 1.00 0.00 N ATOM 0 H GLN A 20 6.928 -3.416 15.113 1.00 0.00 H new ATOM 0 HA GLN A 20 4.838 -2.119 13.792 1.00 0.00 H new ATOM 0 HB2 GLN A 20 6.076 -1.597 16.018 1.00 0.00 H new ATOM 0 HB3 GLN A 20 7.240 -0.741 15.027 1.00 0.00 H new ATOM 0 HG2 GLN A 20 5.308 0.622 14.094 1.00 0.00 H new ATOM 0 HG3 GLN A 20 4.276 -0.139 15.288 1.00 0.00 H new ATOM 0 HE21 GLN A 20 5.017 2.705 14.939 1.00 0.00 H new ATOM 0 HE22 GLN A 20 5.742 3.203 16.472 1.00 0.00 H new ATOM 255 N ASN A 21 5.803 -0.502 12.030 1.00 0.00 N ATOM 256 CA ASN A 21 6.255 0.115 10.788 1.00 0.00 C ATOM 257 C ASN A 21 5.612 1.485 10.595 1.00 0.00 C ATOM 258 O ASN A 21 4.561 1.775 11.166 1.00 0.00 O ATOM 259 CB ASN A 21 5.927 -0.788 9.597 1.00 0.00 C ATOM 260 CG ASN A 21 6.635 -2.126 9.673 1.00 0.00 C ATOM 261 OD1 ASN A 21 7.827 -2.228 9.382 1.00 0.00 O ATOM 262 ND2 ASN A 21 5.903 -3.162 10.066 1.00 0.00 N ATOM 0 H ASN A 21 4.921 -0.135 12.387 1.00 0.00 H new ATOM 0 HA ASN A 21 7.335 0.247 10.849 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.850 -0.952 9.555 1.00 0.00 H new ATOM 0 HB3 ASN A 21 6.209 -0.283 8.673 1.00 0.00 H new ATOM 0 HD21 ASN A 21 6.326 -4.088 10.136 1.00 0.00 H new ATOM 0 HD22 ASN A 21 4.918 -3.032 10.298 1.00 0.00 H new ATOM 269 N LYS A 22 6.250 2.323 9.785 1.00 0.00 N ATOM 270 CA LYS A 22 5.740 3.662 9.514 1.00 0.00 C ATOM 271 C LYS A 22 4.602 3.616 8.499 1.00 0.00 C ATOM 272 O LYS A 22 4.596 2.778 7.598 1.00 0.00 O ATOM 273 CB LYS A 22 6.864 4.562 8.996 1.00 0.00 C ATOM 274 CG LYS A 22 7.919 4.881 10.041 1.00 0.00 C ATOM 275 CD LYS A 22 8.712 6.124 9.671 1.00 0.00 C ATOM 276 CE LYS A 22 9.709 6.492 10.759 1.00 0.00 C ATOM 277 NZ LYS A 22 10.736 5.431 10.954 1.00 0.00 N ATOM 0 H LYS A 22 7.121 2.099 9.305 1.00 0.00 H new ATOM 0 HA LYS A 22 5.354 4.073 10.447 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.343 4.078 8.145 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.433 5.494 8.631 1.00 0.00 H new ATOM 0 HG2 LYS A 22 7.441 5.028 11.009 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.597 4.034 10.146 1.00 0.00 H new ATOM 0 HD2 LYS A 22 9.241 5.954 8.733 1.00 0.00 H new ATOM 0 HD3 LYS A 22 8.029 6.957 9.505 1.00 0.00 H new ATOM 0 HE2 LYS A 22 10.201 7.429 10.499 1.00 0.00 H new ATOM 0 HE3 LYS A 22 9.178 6.660 11.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 11.480 5.781 11.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 10.291 4.589 11.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 11.155 5.181 10.036 1.00 0.00 H new ATOM 291 N ALA A 23 3.643 4.523 8.652 1.00 0.00 N ATOM 292 CA ALA A 23 2.502 4.587 7.746 1.00 0.00 C ATOM 293 C ALA A 23 2.957 4.781 6.304 1.00 0.00 C ATOM 294 O ALA A 23 2.675 3.952 5.438 1.00 0.00 O ATOM 295 CB ALA A 23 1.562 5.710 8.160 1.00 0.00 C ATOM 0 H ALA A 23 3.633 5.223 9.394 1.00 0.00 H new ATOM 0 HA ALA A 23 1.967 3.639 7.807 1.00 0.00 H new ATOM 0 HB1 ALA A 23 0.715 5.746 7.475 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.202 5.529 9.173 1.00 0.00 H new ATOM 0 HB3 ALA A 23 2.095 6.660 8.129 1.00 0.00 H new ATOM 301 N ASP A 24 3.660 5.879 6.052 1.00 0.00 N ATOM 302 CA ASP A 24 4.154 6.181 4.713 1.00 0.00 C ATOM 303 C ASP A 24 4.786 4.948 4.076 1.00 0.00 C ATOM 304 O ASP A 24 4.617 4.697 2.883 1.00 0.00 O ATOM 305 CB ASP A 24 5.172 7.321 4.767 1.00 0.00 C ATOM 306 CG ASP A 24 5.477 7.890 3.396 1.00 0.00 C ATOM 307 OD1 ASP A 24 4.571 8.502 2.793 1.00 0.00 O ATOM 308 OD2 ASP A 24 6.622 7.723 2.925 1.00 0.00 O ATOM 0 H ASP A 24 3.901 6.575 6.757 1.00 0.00 H new ATOM 0 HA ASP A 24 3.307 6.490 4.101 1.00 0.00 H new ATOM 0 HB2 ASP A 24 4.791 8.114 5.410 1.00 0.00 H new ATOM 0 HB3 ASP A 24 6.095 6.959 5.220 1.00 0.00 H new ATOM 313 N SER A 25 5.515 4.181 4.880 1.00 0.00 N ATOM 314 CA SER A 25 6.177 2.976 4.394 1.00 0.00 C ATOM 315 C SER A 25 5.156 1.963 3.885 1.00 0.00 C ATOM 316 O SER A 25 4.414 1.365 4.665 1.00 0.00 O ATOM 317 CB SER A 25 7.023 2.350 5.505 1.00 0.00 C ATOM 318 OG SER A 25 8.341 2.870 5.496 1.00 0.00 O ATOM 0 H SER A 25 5.662 4.373 5.871 1.00 0.00 H new ATOM 0 HA SER A 25 6.828 3.257 3.566 1.00 0.00 H new ATOM 0 HB2 SER A 25 6.559 2.543 6.472 1.00 0.00 H new ATOM 0 HB3 SER A 25 7.055 1.268 5.377 1.00 0.00 H new ATOM 0 HG SER A 25 8.861 2.456 6.216 1.00 0.00 H new ATOM 324 N THR A 26 5.124 1.775 2.569 1.00 0.00 N ATOM 325 CA THR A 26 4.194 0.836 1.954 1.00 0.00 C ATOM 326 C THR A 26 4.722 -0.592 2.032 1.00 0.00 C ATOM 327 O THR A 26 4.174 -1.502 1.411 1.00 0.00 O ATOM 328 CB THR A 26 3.928 1.193 0.480 1.00 0.00 C ATOM 329 OG1 THR A 26 5.144 1.106 -0.272 1.00 0.00 O ATOM 330 CG2 THR A 26 3.351 2.596 0.358 1.00 0.00 C ATOM 0 H THR A 26 5.731 2.261 1.909 1.00 0.00 H new ATOM 0 HA THR A 26 3.260 0.906 2.511 1.00 0.00 H new ATOM 0 HB THR A 26 3.203 0.483 0.083 1.00 0.00 H new ATOM 0 HG1 THR A 26 4.966 1.333 -1.209 1.00 0.00 H new ATOM 0 HG21 THR A 26 3.172 2.826 -0.692 1.00 0.00 H new ATOM 0 HG22 THR A 26 2.411 2.652 0.907 1.00 0.00 H new ATOM 0 HG23 THR A 26 4.056 3.317 0.771 1.00 0.00 H new ATOM 338 N LYS A 27 5.790 -0.781 2.800 1.00 0.00 N ATOM 339 CA LYS A 27 6.392 -2.099 2.961 1.00 0.00 C ATOM 340 C LYS A 27 7.076 -2.223 4.319 1.00 0.00 C ATOM 341 O LYS A 27 7.625 -1.251 4.840 1.00 0.00 O ATOM 342 CB LYS A 27 7.405 -2.361 1.844 1.00 0.00 C ATOM 343 CG LYS A 27 8.440 -1.260 1.692 1.00 0.00 C ATOM 344 CD LYS A 27 9.712 -1.581 2.460 1.00 0.00 C ATOM 345 CE LYS A 27 10.505 -2.690 1.786 1.00 0.00 C ATOM 346 NZ LYS A 27 11.452 -2.155 0.769 1.00 0.00 N ATOM 0 H LYS A 27 6.256 -0.038 3.321 1.00 0.00 H new ATOM 0 HA LYS A 27 5.597 -2.842 2.904 1.00 0.00 H new ATOM 0 HB2 LYS A 27 7.916 -3.304 2.042 1.00 0.00 H new ATOM 0 HB3 LYS A 27 6.871 -2.479 0.901 1.00 0.00 H new ATOM 0 HG2 LYS A 27 8.676 -1.124 0.637 1.00 0.00 H new ATOM 0 HG3 LYS A 27 8.026 -0.318 2.050 1.00 0.00 H new ATOM 0 HD2 LYS A 27 10.329 -0.685 2.535 1.00 0.00 H new ATOM 0 HD3 LYS A 27 9.459 -1.880 3.477 1.00 0.00 H new ATOM 0 HE2 LYS A 27 11.059 -3.250 2.539 1.00 0.00 H new ATOM 0 HE3 LYS A 27 9.818 -3.390 1.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 11.973 -2.942 0.332 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 10.921 -1.642 0.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 12.124 -1.507 1.227 1.00 0.00 H new ATOM 360 N CYS A 28 7.039 -3.423 4.888 1.00 0.00 N ATOM 361 CA CYS A 28 7.656 -3.674 6.185 1.00 0.00 C ATOM 362 C CYS A 28 9.168 -3.482 6.115 1.00 0.00 C ATOM 363 O CYS A 28 9.741 -3.365 5.031 1.00 0.00 O ATOM 364 CB CYS A 28 7.332 -5.092 6.661 1.00 0.00 C ATOM 365 SG CYS A 28 7.621 -5.363 8.439 1.00 0.00 S ATOM 0 H CYS A 28 6.588 -4.237 4.471 1.00 0.00 H new ATOM 0 HA CYS A 28 7.249 -2.957 6.898 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.288 -5.310 6.436 1.00 0.00 H new ATOM 0 HB3 CYS A 28 7.935 -5.801 6.094 1.00 0.00 H new ATOM 0 HG CYS A 28 6.717 -6.171 8.907 1.00 0.00 H new ATOM 370 N LEU A 29 9.809 -3.451 7.278 1.00 0.00 N ATOM 371 CA LEU A 29 11.255 -3.274 7.350 1.00 0.00 C ATOM 372 C LEU A 29 11.937 -4.548 7.839 1.00 0.00 C ATOM 373 O LEU A 29 13.097 -4.804 7.521 1.00 0.00 O ATOM 374 CB LEU A 29 11.601 -2.109 8.279 1.00 0.00 C ATOM 375 CG LEU A 29 11.332 -2.334 9.767 1.00 0.00 C ATOM 376 CD1 LEU A 29 12.523 -3.012 10.428 1.00 0.00 C ATOM 377 CD2 LEU A 29 11.015 -1.016 10.458 1.00 0.00 C ATOM 0 H LEU A 29 9.350 -3.546 8.184 1.00 0.00 H new ATOM 0 HA LEU A 29 11.618 -3.051 6.347 1.00 0.00 H new ATOM 0 HB2 LEU A 29 12.657 -1.872 8.153 1.00 0.00 H new ATOM 0 HB3 LEU A 29 11.037 -1.234 7.957 1.00 0.00 H new ATOM 0 HG LEU A 29 10.466 -2.989 9.865 1.00 0.00 H new ATOM 0 HD11 LEU A 29 12.314 -3.164 11.487 1.00 0.00 H new ATOM 0 HD12 LEU A 29 12.704 -3.976 9.952 1.00 0.00 H new ATOM 0 HD13 LEU A 29 13.406 -2.383 10.320 1.00 0.00 H new ATOM 0 HD21 LEU A 29 10.826 -1.196 11.516 1.00 0.00 H new ATOM 0 HD22 LEU A 29 11.860 -0.336 10.351 1.00 0.00 H new ATOM 0 HD23 LEU A 29 10.131 -0.570 10.003 1.00 0.00 H new ATOM 389 N ALA A 30 11.205 -5.344 8.612 1.00 0.00 N ATOM 390 CA ALA A 30 11.737 -6.594 9.141 1.00 0.00 C ATOM 391 C ALA A 30 11.631 -7.715 8.113 1.00 0.00 C ATOM 392 O ALA A 30 12.614 -8.395 7.817 1.00 0.00 O ATOM 393 CB ALA A 30 11.009 -6.978 10.420 1.00 0.00 C ATOM 0 H ALA A 30 10.243 -5.146 8.886 1.00 0.00 H new ATOM 0 HA ALA A 30 12.792 -6.443 9.368 1.00 0.00 H new ATOM 0 HB1 ALA A 30 11.417 -7.913 10.804 1.00 0.00 H new ATOM 0 HB2 ALA A 30 11.141 -6.192 11.164 1.00 0.00 H new ATOM 0 HB3 ALA A 30 9.947 -7.104 10.210 1.00 0.00 H new ATOM 399 N CYS A 31 10.433 -7.903 7.571 1.00 0.00 N ATOM 400 CA CYS A 31 10.197 -8.943 6.576 1.00 0.00 C ATOM 401 C CYS A 31 10.079 -8.341 5.179 1.00 0.00 C ATOM 402 O CYS A 31 10.239 -9.038 4.177 1.00 0.00 O ATOM 403 CB CYS A 31 8.927 -9.725 6.916 1.00 0.00 C ATOM 404 SG CYS A 31 7.412 -8.713 6.928 1.00 0.00 S ATOM 0 H CYS A 31 9.609 -7.348 7.804 1.00 0.00 H new ATOM 0 HA CYS A 31 11.048 -9.624 6.589 1.00 0.00 H new ATOM 0 HB2 CYS A 31 8.806 -10.533 6.194 1.00 0.00 H new ATOM 0 HB3 CYS A 31 9.049 -10.188 7.895 1.00 0.00 H new ATOM 0 HG CYS A 31 7.647 -7.586 7.533 1.00 0.00 H new ATOM 409 N GLU A 32 9.797 -7.043 5.121 1.00 0.00 N ATOM 410 CA GLU A 32 9.657 -6.349 3.847 1.00 0.00 C ATOM 411 C GLU A 32 8.441 -6.860 3.079 1.00 0.00 C ATOM 412 O GLU A 32 8.463 -6.956 1.852 1.00 0.00 O ATOM 413 CB GLU A 32 10.920 -6.527 3.001 1.00 0.00 C ATOM 414 CG GLU A 32 12.199 -6.161 3.734 1.00 0.00 C ATOM 415 CD GLU A 32 12.581 -4.705 3.549 1.00 0.00 C ATOM 416 OE1 GLU A 32 13.155 -4.373 2.491 1.00 0.00 O ATOM 417 OE2 GLU A 32 12.306 -3.899 4.462 1.00 0.00 O ATOM 0 H GLU A 32 9.661 -6.452 5.941 1.00 0.00 H new ATOM 0 HA GLU A 32 9.515 -5.289 4.055 1.00 0.00 H new ATOM 0 HB2 GLU A 32 10.984 -7.564 2.672 1.00 0.00 H new ATOM 0 HB3 GLU A 32 10.836 -5.913 2.104 1.00 0.00 H new ATOM 0 HG2 GLU A 32 12.076 -6.368 4.797 1.00 0.00 H new ATOM 0 HG3 GLU A 32 13.012 -6.794 3.378 1.00 0.00 H new ATOM 424 N SER A 33 7.381 -7.188 3.812 1.00 0.00 N ATOM 425 CA SER A 33 6.157 -7.694 3.202 1.00 0.00 C ATOM 426 C SER A 33 5.207 -6.550 2.860 1.00 0.00 C ATOM 427 O SER A 33 5.213 -5.507 3.513 1.00 0.00 O ATOM 428 CB SER A 33 5.465 -8.683 4.141 1.00 0.00 C ATOM 429 OG SER A 33 4.191 -9.052 3.644 1.00 0.00 O ATOM 0 H SER A 33 7.346 -7.112 4.829 1.00 0.00 H new ATOM 0 HA SER A 33 6.426 -8.208 2.279 1.00 0.00 H new ATOM 0 HB2 SER A 33 6.084 -9.572 4.258 1.00 0.00 H new ATOM 0 HB3 SER A 33 5.358 -8.237 5.130 1.00 0.00 H new ATOM 0 HG SER A 33 3.522 -8.951 4.353 1.00 0.00 H new ATOM 435 N ALA A 34 4.392 -6.754 1.830 1.00 0.00 N ATOM 436 CA ALA A 34 3.435 -5.741 1.401 1.00 0.00 C ATOM 437 C ALA A 34 2.469 -5.388 2.527 1.00 0.00 C ATOM 438 O ALA A 34 1.838 -6.265 3.117 1.00 0.00 O ATOM 439 CB ALA A 34 2.669 -6.224 0.178 1.00 0.00 C ATOM 0 H ALA A 34 4.375 -7.611 1.277 1.00 0.00 H new ATOM 0 HA ALA A 34 3.989 -4.840 1.137 1.00 0.00 H new ATOM 0 HB1 ALA A 34 1.958 -5.458 -0.132 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.368 -6.420 -0.635 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.132 -7.140 0.424 1.00 0.00 H new ATOM 445 N LYS A 35 2.359 -4.097 2.822 1.00 0.00 N ATOM 446 CA LYS A 35 1.469 -3.626 3.876 1.00 0.00 C ATOM 447 C LYS A 35 0.019 -3.981 3.565 1.00 0.00 C ATOM 448 O LYS A 35 -0.431 -3.908 2.421 1.00 0.00 O ATOM 449 CB LYS A 35 1.609 -2.112 4.051 1.00 0.00 C ATOM 450 CG LYS A 35 0.547 -1.503 4.950 1.00 0.00 C ATOM 451 CD LYS A 35 0.431 -0.002 4.740 1.00 0.00 C ATOM 452 CE LYS A 35 -0.392 0.653 5.838 1.00 0.00 C ATOM 453 NZ LYS A 35 -1.846 0.367 5.686 1.00 0.00 N ATOM 0 H LYS A 35 2.876 -3.358 2.345 1.00 0.00 H new ATOM 0 HA LYS A 35 1.753 -4.121 4.805 1.00 0.00 H new ATOM 0 HB2 LYS A 35 2.593 -1.892 4.465 1.00 0.00 H new ATOM 0 HB3 LYS A 35 1.561 -1.636 3.072 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.415 -1.975 4.749 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.791 -1.708 5.993 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.427 0.441 4.717 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.029 0.196 3.772 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -0.051 0.296 6.810 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.230 1.731 5.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -2.373 0.831 6.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -2.177 0.730 4.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -2.004 -0.660 5.729 1.00 0.00 H new ATOM 467 N PRO A 36 -0.731 -4.374 4.604 1.00 0.00 N ATOM 468 CA PRO A 36 -2.142 -4.746 4.466 1.00 0.00 C ATOM 469 C PRO A 36 -3.030 -3.547 4.153 1.00 0.00 C ATOM 470 O PRO A 36 -3.599 -2.931 5.053 1.00 0.00 O ATOM 471 CB PRO A 36 -2.492 -5.326 5.839 1.00 0.00 C ATOM 472 CG PRO A 36 -1.529 -4.686 6.777 1.00 0.00 C ATOM 473 CD PRO A 36 -0.261 -4.484 5.995 1.00 0.00 C ATOM 0 HA PRO A 36 -2.301 -5.441 3.641 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -3.522 -5.099 6.114 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -2.391 -6.411 5.848 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -1.916 -3.736 7.145 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -1.354 -5.318 7.648 1.00 0.00 H new ATOM 0 HD2 PRO A 36 0.268 -3.585 6.313 1.00 0.00 H new ATOM 0 HD3 PRO A 36 0.427 -5.320 6.122 1.00 0.00 H new