USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=10 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 170:sc= 0.0888 USER MOD Set 1.2: A 17 CYS SG : rot -46:sc= -3.7 USER MOD Set 1.3: A 21 ASN :FLIP amide:sc= 0.189 F(o=-4,f=-2.7) USER MOD Set 1.4: A 28 CYS SG : rot 33:sc= 1.52 USER MOD Set 1.5: A 31 CYS SG : rot -55:sc= -0.784 USER MOD Set 2.1: A 11 SER OG : rot -33:sc= 0.00112 USER MOD Set 2.2: A 20 GLN : amide:sc= -0.89 K(o=-0.89,f=-3.3!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot -121:sc= 0.273 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 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ -163:sc= 0.484 (180deg=0.228) USER MOD ----------------------------------------------------------------- ATOM 102 N SER A 11 0.809 4.245 12.329 1.00 0.00 N ATOM 103 CA SER A 11 1.690 3.092 12.187 1.00 0.00 C ATOM 104 C SER A 11 0.882 1.809 12.015 1.00 0.00 C ATOM 105 O SER A 11 -0.125 1.602 12.692 1.00 0.00 O ATOM 106 CB SER A 11 2.607 2.971 13.405 1.00 0.00 C ATOM 107 OG SER A 11 1.877 2.588 14.558 1.00 0.00 O ATOM 0 HA SER A 11 2.300 3.239 11.296 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.388 2.237 13.205 1.00 0.00 H new ATOM 0 HB3 SER A 11 3.104 3.924 13.586 1.00 0.00 H new ATOM 0 HG SER A 11 0.974 2.968 14.515 1.00 0.00 H new ATOM 113 N TRP A 12 1.332 0.953 11.105 1.00 0.00 N ATOM 114 CA TRP A 12 0.651 -0.311 10.844 1.00 0.00 C ATOM 115 C TRP A 12 1.472 -1.488 11.359 1.00 0.00 C ATOM 116 O TRP A 12 2.610 -1.695 10.937 1.00 0.00 O ATOM 117 CB TRP A 12 0.390 -0.472 9.345 1.00 0.00 C ATOM 118 CG TRP A 12 1.619 -0.293 8.506 1.00 0.00 C ATOM 119 CD1 TRP A 12 2.256 0.883 8.226 1.00 0.00 C ATOM 120 CD2 TRP A 12 2.357 -1.321 7.836 1.00 0.00 C ATOM 121 NE1 TRP A 12 3.345 0.647 7.422 1.00 0.00 N ATOM 122 CE2 TRP A 12 3.430 -0.696 7.170 1.00 0.00 C ATOM 123 CE3 TRP A 12 2.218 -2.707 7.736 1.00 0.00 C ATOM 124 CZ2 TRP A 12 4.354 -1.413 6.414 1.00 0.00 C ATOM 125 CZ3 TRP A 12 3.136 -3.417 6.986 1.00 0.00 C ATOM 126 CH2 TRP A 12 4.194 -2.769 6.334 1.00 0.00 C ATOM 0 H TRP A 12 2.164 1.110 10.536 1.00 0.00 H new ATOM 0 HA TRP A 12 -0.302 -0.298 11.373 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -0.026 -1.462 9.160 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -0.362 0.253 9.034 1.00 0.00 H new ATOM 0 HD1 TRP A 12 1.949 1.855 8.584 1.00 0.00 H new ATOM 0 HE1 TRP A 12 3.986 1.358 7.070 1.00 0.00 H new ATOM 0 HE3 TRP A 12 1.407 -3.215 8.236 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 5.169 -0.916 5.908 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 3.037 -4.489 6.901 1.00 0.00 H new ATOM 0 HH2 TRP A 12 4.897 -3.352 5.757 1.00 0.00 H new ATOM 137 N ASP A 13 0.888 -2.256 12.272 1.00 0.00 N ATOM 138 CA ASP A 13 1.565 -3.414 12.844 1.00 0.00 C ATOM 139 C ASP A 13 1.603 -4.568 11.848 1.00 0.00 C ATOM 140 O ASP A 13 0.563 -5.027 11.372 1.00 0.00 O ATOM 141 CB ASP A 13 0.866 -3.857 14.130 1.00 0.00 C ATOM 142 CG ASP A 13 1.108 -2.899 15.280 1.00 0.00 C ATOM 143 OD1 ASP A 13 2.152 -2.213 15.271 1.00 0.00 O ATOM 144 OD2 ASP A 13 0.255 -2.836 16.190 1.00 0.00 O ATOM 0 H ASP A 13 -0.053 -2.098 12.632 1.00 0.00 H new ATOM 0 HA ASP A 13 2.590 -3.125 13.078 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -0.206 -3.938 13.948 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.218 -4.850 14.408 1.00 0.00 H new ATOM 149 N CYS A 14 2.807 -5.033 11.534 1.00 0.00 N ATOM 150 CA CYS A 14 2.982 -6.133 10.593 1.00 0.00 C ATOM 151 C CYS A 14 2.566 -7.459 11.223 1.00 0.00 C ATOM 152 O CYS A 14 3.182 -7.922 12.181 1.00 0.00 O ATOM 153 CB CYS A 14 4.439 -6.210 10.131 1.00 0.00 C ATOM 154 SG CYS A 14 4.765 -7.530 8.918 1.00 0.00 S ATOM 0 H CYS A 14 3.677 -4.665 11.918 1.00 0.00 H new ATOM 0 HA CYS A 14 2.344 -5.945 9.730 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.722 -5.252 9.695 1.00 0.00 H new ATOM 0 HB3 CYS A 14 5.077 -6.365 11.001 1.00 0.00 H new ATOM 0 HG CYS A 14 5.958 -7.379 8.423 1.00 0.00 H new ATOM 159 N GLU A 15 1.516 -8.063 10.676 1.00 0.00 N ATOM 160 CA GLU A 15 1.017 -9.336 11.184 1.00 0.00 C ATOM 161 C GLU A 15 1.862 -10.497 10.668 1.00 0.00 C ATOM 162 O GLU A 15 1.509 -11.664 10.846 1.00 0.00 O ATOM 163 CB GLU A 15 -0.445 -9.535 10.779 1.00 0.00 C ATOM 164 CG GLU A 15 -0.648 -9.675 9.280 1.00 0.00 C ATOM 165 CD GLU A 15 -0.884 -8.342 8.596 1.00 0.00 C ATOM 166 OE1 GLU A 15 -1.973 -7.762 8.788 1.00 0.00 O ATOM 167 OE2 GLU A 15 0.019 -7.879 7.869 1.00 0.00 O ATOM 0 H GLU A 15 0.995 -7.692 9.882 1.00 0.00 H new ATOM 0 HA GLU A 15 1.085 -9.315 12.272 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.832 -10.425 11.274 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.031 -8.690 11.139 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.228 -10.154 8.842 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.498 -10.331 9.092 1.00 0.00 H new ATOM 174 N LEU A 16 2.978 -10.169 10.028 1.00 0.00 N ATOM 175 CA LEU A 16 3.875 -11.184 9.484 1.00 0.00 C ATOM 176 C LEU A 16 5.013 -11.481 10.455 1.00 0.00 C ATOM 177 O LEU A 16 5.231 -12.630 10.840 1.00 0.00 O ATOM 178 CB LEU A 16 4.442 -10.724 8.140 1.00 0.00 C ATOM 179 CG LEU A 16 4.798 -11.832 7.147 1.00 0.00 C ATOM 180 CD1 LEU A 16 5.760 -12.826 7.779 1.00 0.00 C ATOM 181 CD2 LEU A 16 3.540 -12.538 6.663 1.00 0.00 C ATOM 0 H LEU A 16 3.284 -9.209 9.872 1.00 0.00 H new ATOM 0 HA LEU A 16 3.301 -12.099 9.335 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.716 -10.062 7.669 1.00 0.00 H new ATOM 0 HB3 LEU A 16 5.337 -10.132 8.330 1.00 0.00 H new ATOM 0 HG LEU A 16 5.290 -11.379 6.287 1.00 0.00 H new ATOM 0 HD11 LEU A 16 6.002 -13.607 7.058 1.00 0.00 H new ATOM 0 HD12 LEU A 16 6.673 -12.310 8.076 1.00 0.00 H new ATOM 0 HD13 LEU A 16 5.295 -13.274 8.657 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.812 -13.323 5.957 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.020 -12.979 7.514 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.886 -11.819 6.171 1.00 0.00 H new ATOM 193 N CYS A 17 5.736 -10.438 10.848 1.00 0.00 N ATOM 194 CA CYS A 17 6.851 -10.585 11.775 1.00 0.00 C ATOM 195 C CYS A 17 6.568 -9.858 13.087 1.00 0.00 C ATOM 196 O CYS A 17 7.429 -9.781 13.965 1.00 0.00 O ATOM 197 CB CYS A 17 8.138 -10.046 11.148 1.00 0.00 C ATOM 198 SG CYS A 17 8.077 -8.274 10.731 1.00 0.00 S ATOM 0 H CYS A 17 5.569 -9.481 10.538 1.00 0.00 H new ATOM 0 HA CYS A 17 6.976 -11.647 11.988 1.00 0.00 H new ATOM 0 HB2 CYS A 17 8.965 -10.218 11.837 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.354 -10.614 10.243 1.00 0.00 H new ATOM 0 HG CYS A 17 6.962 -8.011 10.116 1.00 0.00 H new ATOM 203 N LEU A 18 5.358 -9.325 13.212 1.00 0.00 N ATOM 204 CA LEU A 18 4.960 -8.604 14.416 1.00 0.00 C ATOM 205 C LEU A 18 5.844 -7.380 14.634 1.00 0.00 C ATOM 206 O LEU A 18 6.268 -7.099 15.756 1.00 0.00 O ATOM 207 CB LEU A 18 5.035 -9.525 15.635 1.00 0.00 C ATOM 208 CG LEU A 18 3.939 -10.585 15.743 1.00 0.00 C ATOM 209 CD1 LEU A 18 2.570 -9.930 15.838 1.00 0.00 C ATOM 210 CD2 LEU A 18 3.996 -11.535 14.556 1.00 0.00 C ATOM 0 H LEU A 18 4.635 -9.378 12.494 1.00 0.00 H new ATOM 0 HA LEU A 18 3.931 -8.268 14.285 1.00 0.00 H new ATOM 0 HB2 LEU A 18 6.001 -10.030 15.625 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.006 -8.909 16.533 1.00 0.00 H new ATOM 0 HG LEU A 18 4.107 -11.162 16.653 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.803 -10.700 15.914 1.00 0.00 H new ATOM 0 HD12 LEU A 18 2.532 -9.292 16.721 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.392 -9.328 14.947 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.208 -12.283 14.650 1.00 0.00 H new ATOM 0 HD22 LEU A 18 3.854 -10.973 13.633 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.966 -12.031 14.533 1.00 0.00 H new ATOM 222 N VAL A 19 6.117 -6.654 13.555 1.00 0.00 N ATOM 223 CA VAL A 19 6.948 -5.458 13.629 1.00 0.00 C ATOM 224 C VAL A 19 6.192 -4.232 13.129 1.00 0.00 C ATOM 225 O VAL A 19 5.709 -4.208 11.997 1.00 0.00 O ATOM 226 CB VAL A 19 8.241 -5.620 12.807 1.00 0.00 C ATOM 227 CG1 VAL A 19 9.051 -4.333 12.826 1.00 0.00 C ATOM 228 CG2 VAL A 19 9.063 -6.786 13.335 1.00 0.00 C ATOM 0 H VAL A 19 5.775 -6.873 12.619 1.00 0.00 H new ATOM 0 HA VAL A 19 7.208 -5.319 14.678 1.00 0.00 H new ATOM 0 HB VAL A 19 7.970 -5.834 11.773 1.00 0.00 H new ATOM 0 HG11 VAL A 19 9.960 -4.467 12.240 1.00 0.00 H new ATOM 0 HG12 VAL A 19 8.459 -3.524 12.398 1.00 0.00 H new ATOM 0 HG13 VAL A 19 9.315 -4.084 13.854 1.00 0.00 H new ATOM 0 HG21 VAL A 19 9.973 -6.887 12.744 1.00 0.00 H new ATOM 0 HG22 VAL A 19 9.326 -6.604 14.377 1.00 0.00 H new ATOM 0 HG23 VAL A 19 8.480 -7.704 13.263 1.00 0.00 H new ATOM 238 N GLN A 20 6.094 -3.216 13.979 1.00 0.00 N ATOM 239 CA GLN A 20 5.397 -1.986 13.623 1.00 0.00 C ATOM 240 C GLN A 20 6.130 -1.247 12.509 1.00 0.00 C ATOM 241 O GLN A 20 7.342 -1.386 12.352 1.00 0.00 O ATOM 242 CB GLN A 20 5.259 -1.079 14.848 1.00 0.00 C ATOM 243 CG GLN A 20 4.248 0.041 14.665 1.00 0.00 C ATOM 244 CD GLN A 20 4.493 1.207 15.602 1.00 0.00 C ATOM 245 OE1 GLN A 20 4.753 2.328 15.163 1.00 0.00 O ATOM 246 NE2 GLN A 20 4.412 0.949 16.902 1.00 0.00 N ATOM 0 H GLN A 20 6.489 -3.220 14.920 1.00 0.00 H new ATOM 0 HA GLN A 20 4.403 -2.253 13.264 1.00 0.00 H new ATOM 0 HB2 GLN A 20 4.967 -1.684 15.707 1.00 0.00 H new ATOM 0 HB3 GLN A 20 6.232 -0.645 15.080 1.00 0.00 H new ATOM 0 HG2 GLN A 20 4.285 0.394 13.634 1.00 0.00 H new ATOM 0 HG3 GLN A 20 3.244 -0.350 14.832 1.00 0.00 H new ATOM 0 HE21 GLN A 20 4.194 0.005 17.222 1.00 0.00 H new ATOM 0 HE22 GLN A 20 4.568 1.694 17.581 1.00 0.00 H new ATOM 255 N ASN A 21 5.386 -0.462 11.737 1.00 0.00 N ATOM 256 CA ASN A 21 5.966 0.299 10.636 1.00 0.00 C ATOM 257 C ASN A 21 5.237 1.626 10.448 1.00 0.00 C ATOM 258 O ASN A 21 4.030 1.721 10.670 1.00 0.00 O ATOM 259 CB ASN A 21 5.909 -0.515 9.341 1.00 0.00 C ATOM 260 CG ASN A 21 7.042 -1.518 9.238 1.00 0.00 C ATOM 261 OD1 ASN A 21 6.911 -2.633 9.947 1.00 0.00 O flip ATOM 262 ND2 ASN A 21 8.023 -1.292 8.530 1.00 0.00 N flip ATOM 0 H ASN A 21 4.381 -0.336 11.853 1.00 0.00 H new ATOM 0 HA ASN A 21 7.007 0.509 10.881 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.956 -1.041 9.287 1.00 0.00 H new ATOM 0 HB3 ASN A 21 5.948 0.162 8.488 1.00 0.00 H new ATOM 0 HD21 ASN A 21 8.081 -0.421 8.002 1.00 0.00 H new ATOM 0 HD22 ASN A 21 8.778 -1.976 8.471 1.00 0.00 H new ATOM 269 N LYS A 22 5.979 2.648 10.036 1.00 0.00 N ATOM 270 CA LYS A 22 5.405 3.971 9.815 1.00 0.00 C ATOM 271 C LYS A 22 4.412 3.947 8.657 1.00 0.00 C ATOM 272 O LYS A 22 4.683 3.365 7.607 1.00 0.00 O ATOM 273 CB LYS A 22 6.511 4.989 9.532 1.00 0.00 C ATOM 274 CG LYS A 22 7.468 5.187 10.694 1.00 0.00 C ATOM 275 CD LYS A 22 6.995 6.291 11.624 1.00 0.00 C ATOM 276 CE LYS A 22 7.931 6.460 12.811 1.00 0.00 C ATOM 277 NZ LYS A 22 7.542 5.586 13.953 1.00 0.00 N ATOM 0 H LYS A 22 6.980 2.586 9.848 1.00 0.00 H new ATOM 0 HA LYS A 22 4.873 4.264 10.720 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.076 4.665 8.658 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.056 5.947 9.280 1.00 0.00 H new ATOM 0 HG2 LYS A 22 7.562 4.255 11.252 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.459 5.431 10.312 1.00 0.00 H new ATOM 0 HD2 LYS A 22 6.931 7.229 11.073 1.00 0.00 H new ATOM 0 HD3 LYS A 22 5.991 6.062 11.981 1.00 0.00 H new ATOM 0 HE2 LYS A 22 8.951 6.226 12.506 1.00 0.00 H new ATOM 0 HE3 LYS A 22 7.926 7.502 13.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 8.204 5.730 14.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 6.578 5.826 14.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 7.572 4.590 13.654 1.00 0.00 H new ATOM 291 N ALA A 23 3.263 4.584 8.855 1.00 0.00 N ATOM 292 CA ALA A 23 2.232 4.638 7.826 1.00 0.00 C ATOM 293 C ALA A 23 2.812 5.097 6.492 1.00 0.00 C ATOM 294 O ALA A 23 2.469 4.561 5.439 1.00 0.00 O ATOM 295 CB ALA A 23 1.103 5.561 8.259 1.00 0.00 C ATOM 0 H ALA A 23 3.022 5.070 9.719 1.00 0.00 H new ATOM 0 HA ALA A 23 1.833 3.632 7.692 1.00 0.00 H new ATOM 0 HB1 ALA A 23 0.340 5.592 7.481 1.00 0.00 H new ATOM 0 HB2 ALA A 23 0.663 5.189 9.184 1.00 0.00 H new ATOM 0 HB3 ALA A 23 1.496 6.565 8.422 1.00 0.00 H new ATOM 301 N ASP A 24 3.691 6.092 6.546 1.00 0.00 N ATOM 302 CA ASP A 24 4.318 6.623 5.341 1.00 0.00 C ATOM 303 C ASP A 24 4.863 5.496 4.470 1.00 0.00 C ATOM 304 O ASP A 24 4.719 5.517 3.248 1.00 0.00 O ATOM 305 CB ASP A 24 5.445 7.589 5.711 1.00 0.00 C ATOM 306 CG ASP A 24 4.954 8.764 6.534 1.00 0.00 C ATOM 307 OD1 ASP A 24 4.614 8.558 7.717 1.00 0.00 O ATOM 308 OD2 ASP A 24 4.910 9.889 5.994 1.00 0.00 O ATOM 0 H ASP A 24 3.985 6.547 7.410 1.00 0.00 H new ATOM 0 HA ASP A 24 3.559 7.162 4.773 1.00 0.00 H new ATOM 0 HB2 ASP A 24 6.211 7.052 6.271 1.00 0.00 H new ATOM 0 HB3 ASP A 24 5.916 7.959 4.800 1.00 0.00 H new ATOM 313 N SER A 25 5.490 4.512 5.108 1.00 0.00 N ATOM 314 CA SER A 25 6.061 3.378 4.391 1.00 0.00 C ATOM 315 C SER A 25 4.974 2.591 3.665 1.00 0.00 C ATOM 316 O SER A 25 3.785 2.749 3.944 1.00 0.00 O ATOM 317 CB SER A 25 6.811 2.461 5.359 1.00 0.00 C ATOM 318 OG SER A 25 7.757 1.659 4.672 1.00 0.00 O ATOM 0 H SER A 25 5.615 4.478 6.120 1.00 0.00 H new ATOM 0 HA SER A 25 6.762 3.763 3.650 1.00 0.00 H new ATOM 0 HB2 SER A 25 7.318 3.061 6.114 1.00 0.00 H new ATOM 0 HB3 SER A 25 6.101 1.822 5.884 1.00 0.00 H new ATOM 0 HG SER A 25 7.553 0.712 4.821 1.00 0.00 H new ATOM 324 N THR A 26 5.391 1.740 2.732 1.00 0.00 N ATOM 325 CA THR A 26 4.454 0.929 1.965 1.00 0.00 C ATOM 326 C THR A 26 4.601 -0.550 2.306 1.00 0.00 C ATOM 327 O THR A 26 3.655 -1.326 2.170 1.00 0.00 O ATOM 328 CB THR A 26 4.658 1.117 0.450 1.00 0.00 C ATOM 329 OG1 THR A 26 3.736 0.295 -0.274 1.00 0.00 O ATOM 330 CG2 THR A 26 6.082 0.766 0.047 1.00 0.00 C ATOM 0 H THR A 26 6.371 1.595 2.490 1.00 0.00 H new ATOM 0 HA THR A 26 3.452 1.264 2.234 1.00 0.00 H new ATOM 0 HB THR A 26 4.477 2.165 0.209 1.00 0.00 H new ATOM 0 HG1 THR A 26 3.871 0.421 -1.236 1.00 0.00 H new ATOM 0 HG21 THR A 26 6.201 0.907 -1.027 1.00 0.00 H new ATOM 0 HG22 THR A 26 6.780 1.413 0.578 1.00 0.00 H new ATOM 0 HG23 THR A 26 6.286 -0.274 0.302 1.00 0.00 H new ATOM 338 N LYS A 27 5.793 -0.934 2.750 1.00 0.00 N ATOM 339 CA LYS A 27 6.064 -2.320 3.113 1.00 0.00 C ATOM 340 C LYS A 27 6.831 -2.398 4.429 1.00 0.00 C ATOM 341 O LYS A 27 7.232 -1.376 4.987 1.00 0.00 O ATOM 342 CB LYS A 27 6.861 -3.013 2.004 1.00 0.00 C ATOM 343 CG LYS A 27 8.297 -2.532 1.896 1.00 0.00 C ATOM 344 CD LYS A 27 8.948 -3.005 0.607 1.00 0.00 C ATOM 345 CE LYS A 27 10.218 -2.224 0.305 1.00 0.00 C ATOM 346 NZ LYS A 27 10.658 -2.406 -1.106 1.00 0.00 N ATOM 0 H LYS A 27 6.587 -0.305 2.867 1.00 0.00 H new ATOM 0 HA LYS A 27 5.109 -2.830 3.239 1.00 0.00 H new ATOM 0 HB2 LYS A 27 6.859 -4.088 2.184 1.00 0.00 H new ATOM 0 HB3 LYS A 27 6.359 -2.849 1.050 1.00 0.00 H new ATOM 0 HG2 LYS A 27 8.321 -1.443 1.939 1.00 0.00 H new ATOM 0 HG3 LYS A 27 8.869 -2.897 2.749 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.182 -4.067 0.685 1.00 0.00 H new ATOM 0 HD3 LYS A 27 8.246 -2.893 -0.219 1.00 0.00 H new ATOM 0 HE2 LYS A 27 10.048 -1.165 0.499 1.00 0.00 H new ATOM 0 HE3 LYS A 27 11.012 -2.548 0.978 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 11.526 -1.858 -1.272 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 10.845 -3.413 -1.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 9.911 -2.074 -1.748 1.00 0.00 H new ATOM 360 N CYS A 28 7.033 -3.616 4.920 1.00 0.00 N ATOM 361 CA CYS A 28 7.753 -3.828 6.169 1.00 0.00 C ATOM 362 C CYS A 28 9.255 -3.640 5.971 1.00 0.00 C ATOM 363 O CYS A 28 9.726 -3.457 4.848 1.00 0.00 O ATOM 364 CB CYS A 28 7.471 -5.230 6.714 1.00 0.00 C ATOM 365 SG CYS A 28 7.693 -5.387 8.515 1.00 0.00 S ATOM 0 H CYS A 28 6.708 -4.472 4.471 1.00 0.00 H new ATOM 0 HA CYS A 28 7.404 -3.088 6.890 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.448 -5.508 6.459 1.00 0.00 H new ATOM 0 HB3 CYS A 28 8.129 -5.941 6.214 1.00 0.00 H new ATOM 0 HG CYS A 28 7.376 -4.265 9.091 1.00 0.00 H new ATOM 370 N LEU A 29 10.001 -3.687 7.069 1.00 0.00 N ATOM 371 CA LEU A 29 11.450 -3.522 7.017 1.00 0.00 C ATOM 372 C LEU A 29 12.159 -4.796 7.467 1.00 0.00 C ATOM 373 O LEU A 29 13.211 -5.152 6.937 1.00 0.00 O ATOM 374 CB LEU A 29 11.881 -2.347 7.895 1.00 0.00 C ATOM 375 CG LEU A 29 11.618 -2.497 9.394 1.00 0.00 C ATOM 376 CD1 LEU A 29 12.794 -3.176 10.077 1.00 0.00 C ATOM 377 CD2 LEU A 29 11.342 -1.140 10.026 1.00 0.00 C ATOM 0 H LEU A 29 9.627 -3.838 8.006 1.00 0.00 H new ATOM 0 HA LEU A 29 11.731 -3.317 5.984 1.00 0.00 H new ATOM 0 HB2 LEU A 29 12.948 -2.182 7.748 1.00 0.00 H new ATOM 0 HB3 LEU A 29 11.369 -1.451 7.545 1.00 0.00 H new ATOM 0 HG LEU A 29 10.736 -3.123 9.527 1.00 0.00 H new ATOM 0 HD11 LEU A 29 12.589 -3.274 11.143 1.00 0.00 H new ATOM 0 HD12 LEU A 29 12.945 -4.165 9.644 1.00 0.00 H new ATOM 0 HD13 LEU A 29 13.693 -2.577 9.934 1.00 0.00 H new ATOM 0 HD21 LEU A 29 11.157 -1.266 11.093 1.00 0.00 H new ATOM 0 HD22 LEU A 29 12.204 -0.489 9.882 1.00 0.00 H new ATOM 0 HD23 LEU A 29 10.466 -0.691 9.557 1.00 0.00 H new ATOM 389 N ALA A 30 11.574 -5.478 8.446 1.00 0.00 N ATOM 390 CA ALA A 30 12.148 -6.714 8.964 1.00 0.00 C ATOM 391 C ALA A 30 11.929 -7.869 7.994 1.00 0.00 C ATOM 392 O ALA A 30 12.848 -8.641 7.715 1.00 0.00 O ATOM 393 CB ALA A 30 11.550 -7.043 10.324 1.00 0.00 C ATOM 0 H ALA A 30 10.703 -5.196 8.896 1.00 0.00 H new ATOM 0 HA ALA A 30 13.222 -6.568 9.077 1.00 0.00 H new ATOM 0 HB1 ALA A 30 11.987 -7.968 10.699 1.00 0.00 H new ATOM 0 HB2 ALA A 30 11.763 -6.232 11.021 1.00 0.00 H new ATOM 0 HB3 ALA A 30 10.471 -7.165 10.227 1.00 0.00 H new ATOM 399 N CYS A 31 10.708 -7.984 7.483 1.00 0.00 N ATOM 400 CA CYS A 31 10.368 -9.046 6.544 1.00 0.00 C ATOM 401 C CYS A 31 10.183 -8.489 5.136 1.00 0.00 C ATOM 402 O CYS A 31 10.251 -9.226 4.153 1.00 0.00 O ATOM 403 CB CYS A 31 9.093 -9.763 6.993 1.00 0.00 C ATOM 404 SG CYS A 31 7.598 -8.722 6.942 1.00 0.00 S ATOM 0 H CYS A 31 9.937 -7.354 7.704 1.00 0.00 H new ATOM 0 HA CYS A 31 11.192 -9.760 6.527 1.00 0.00 H new ATOM 0 HB2 CYS A 31 8.937 -10.636 6.359 1.00 0.00 H new ATOM 0 HB3 CYS A 31 9.234 -10.129 8.010 1.00 0.00 H new ATOM 0 HG CYS A 31 7.798 -7.642 7.637 1.00 0.00 H new ATOM 409 N GLU A 32 9.950 -7.184 5.048 1.00 0.00 N ATOM 410 CA GLU A 32 9.755 -6.528 3.760 1.00 0.00 C ATOM 411 C GLU A 32 8.509 -7.064 3.060 1.00 0.00 C ATOM 412 O GLU A 32 8.535 -7.365 1.867 1.00 0.00 O ATOM 413 CB GLU A 32 10.981 -6.732 2.868 1.00 0.00 C ATOM 414 CG GLU A 32 12.248 -6.100 3.420 1.00 0.00 C ATOM 415 CD GLU A 32 12.349 -4.621 3.099 1.00 0.00 C ATOM 416 OE1 GLU A 32 11.299 -3.995 2.843 1.00 0.00 O ATOM 417 OE2 GLU A 32 13.480 -4.090 3.103 1.00 0.00 O ATOM 0 H GLU A 32 9.892 -6.560 5.853 1.00 0.00 H new ATOM 0 HA GLU A 32 9.619 -5.462 3.941 1.00 0.00 H new ATOM 0 HB2 GLU A 32 11.147 -7.801 2.733 1.00 0.00 H new ATOM 0 HB3 GLU A 32 10.776 -6.314 1.882 1.00 0.00 H new ATOM 0 HG2 GLU A 32 12.276 -6.236 4.501 1.00 0.00 H new ATOM 0 HG3 GLU A 32 13.116 -6.617 3.011 1.00 0.00 H new ATOM 424 N SER A 33 7.419 -7.180 3.812 1.00 0.00 N ATOM 425 CA SER A 33 6.164 -7.683 3.266 1.00 0.00 C ATOM 426 C SER A 33 5.252 -6.533 2.851 1.00 0.00 C ATOM 427 O SER A 33 5.381 -5.414 3.347 1.00 0.00 O ATOM 428 CB SER A 33 5.454 -8.566 4.294 1.00 0.00 C ATOM 429 OG SER A 33 4.499 -9.407 3.671 1.00 0.00 O ATOM 0 H SER A 33 7.380 -6.933 4.801 1.00 0.00 H new ATOM 0 HA SER A 33 6.394 -8.278 2.382 1.00 0.00 H new ATOM 0 HB2 SER A 33 6.187 -9.174 4.824 1.00 0.00 H new ATOM 0 HB3 SER A 33 4.961 -7.940 5.038 1.00 0.00 H new ATOM 0 HG SER A 33 4.060 -9.962 4.349 1.00 0.00 H new ATOM 435 N ALA A 34 4.330 -6.817 1.937 1.00 0.00 N ATOM 436 CA ALA A 34 3.395 -5.808 1.455 1.00 0.00 C ATOM 437 C ALA A 34 2.419 -5.396 2.552 1.00 0.00 C ATOM 438 O ALA A 34 1.747 -6.239 3.148 1.00 0.00 O ATOM 439 CB ALA A 34 2.640 -6.325 0.240 1.00 0.00 C ATOM 0 H ALA A 34 4.211 -7.738 1.515 1.00 0.00 H new ATOM 0 HA ALA A 34 3.967 -4.927 1.165 1.00 0.00 H new ATOM 0 HB1 ALA A 34 1.945 -5.561 -0.109 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.348 -6.562 -0.554 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.085 -7.223 0.511 1.00 0.00 H new ATOM 445 N LYS A 35 2.345 -4.096 2.815 1.00 0.00 N ATOM 446 CA LYS A 35 1.450 -3.571 3.840 1.00 0.00 C ATOM 447 C LYS A 35 -0.008 -3.826 3.471 1.00 0.00 C ATOM 448 O LYS A 35 -0.412 -3.699 2.315 1.00 0.00 O ATOM 449 CB LYS A 35 1.685 -2.071 4.031 1.00 0.00 C ATOM 450 CG LYS A 35 0.660 -1.406 4.934 1.00 0.00 C ATOM 451 CD LYS A 35 0.685 0.106 4.786 1.00 0.00 C ATOM 452 CE LYS A 35 -0.504 0.753 5.479 1.00 0.00 C ATOM 453 NZ LYS A 35 -1.795 0.359 4.850 1.00 0.00 N ATOM 0 H LYS A 35 2.895 -3.385 2.332 1.00 0.00 H new ATOM 0 HA LYS A 35 1.665 -4.088 4.775 1.00 0.00 H new ATOM 0 HB2 LYS A 35 2.680 -1.918 4.450 1.00 0.00 H new ATOM 0 HB3 LYS A 35 1.670 -1.582 3.057 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.335 -1.780 4.693 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.859 -1.674 5.972 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.611 0.499 5.207 1.00 0.00 H new ATOM 0 HD3 LYS A 35 0.679 0.369 3.728 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -0.511 0.467 6.531 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.399 1.837 5.444 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -2.541 1.021 5.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -1.699 0.385 3.815 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -2.048 -0.604 5.150 1.00 0.00 H new ATOM 467 N PRO A 36 -0.818 -4.192 4.476 1.00 0.00 N ATOM 468 CA PRO A 36 -2.244 -4.470 4.282 1.00 0.00 C ATOM 469 C PRO A 36 -3.042 -3.210 3.967 1.00 0.00 C ATOM 470 O PRO A 36 -3.062 -2.264 4.754 1.00 0.00 O ATOM 471 CB PRO A 36 -2.677 -5.056 5.628 1.00 0.00 C ATOM 472 CG PRO A 36 -1.708 -4.500 6.613 1.00 0.00 C ATOM 473 CD PRO A 36 -0.403 -4.363 5.879 1.00 0.00 C ATOM 0 HA PRO A 36 -2.419 -5.135 3.436 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -3.700 -4.770 5.874 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -2.646 -6.145 5.614 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -2.046 -3.535 6.991 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -1.604 -5.161 7.474 1.00 0.00 H new ATOM 0 HD2 PRO A 36 0.171 -3.508 6.236 1.00 0.00 H new ATOM 0 HD3 PRO A 36 0.225 -5.244 6.008 1.00 0.00 H new