USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=11 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 171:sc= -0.292 USER MOD Set 1.2: A 17 CYS SG : rot -41:sc= -2.99! USER MOD Set 1.3: A 21 ASN :FLIP amide:sc= -2.71 F(o=-7.6!,f=-6) USER MOD Set 1.4: A 28 CYS SG : rot 63:sc= 1.37 USER MOD Set 1.5: A 31 CYS SG : rot -56:sc= -1.35 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 LYS NZ :NH3+ -158:sc= -0.11 (180deg=-0.439) USER MOD Single : A 25 SER OG : rot -170:sc= 0 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 138:sc= 0.757 (180deg=-0.13) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 102 N SER A 11 0.478 4.880 12.289 1.00 0.00 N ATOM 103 CA SER A 11 1.370 3.773 11.962 1.00 0.00 C ATOM 104 C SER A 11 0.601 2.457 11.895 1.00 0.00 C ATOM 105 O SER A 11 -0.457 2.312 12.507 1.00 0.00 O ATOM 106 CB SER A 11 2.490 3.670 12.999 1.00 0.00 C ATOM 107 OG SER A 11 2.012 3.119 14.214 1.00 0.00 O ATOM 0 HA SER A 11 1.807 3.968 10.983 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.296 3.050 12.607 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.910 4.659 13.185 1.00 0.00 H new ATOM 0 HG SER A 11 2.747 3.062 14.859 1.00 0.00 H new ATOM 113 N TRP A 12 1.141 1.502 11.147 1.00 0.00 N ATOM 114 CA TRP A 12 0.507 0.197 10.999 1.00 0.00 C ATOM 115 C TRP A 12 1.436 -0.917 11.468 1.00 0.00 C ATOM 116 O TRP A 12 2.632 -0.905 11.175 1.00 0.00 O ATOM 117 CB TRP A 12 0.107 -0.036 9.541 1.00 0.00 C ATOM 118 CG TRP A 12 1.258 0.065 8.586 1.00 0.00 C ATOM 119 CD1 TRP A 12 1.784 1.207 8.054 1.00 0.00 C ATOM 120 CD2 TRP A 12 2.023 -1.019 8.049 1.00 0.00 C ATOM 121 NE1 TRP A 12 2.830 0.899 7.218 1.00 0.00 N ATOM 122 CE2 TRP A 12 2.997 -0.461 7.199 1.00 0.00 C ATOM 123 CE3 TRP A 12 1.981 -2.407 8.205 1.00 0.00 C ATOM 124 CZ2 TRP A 12 3.919 -1.243 6.508 1.00 0.00 C ATOM 125 CZ3 TRP A 12 2.896 -3.183 7.518 1.00 0.00 C ATOM 126 CH2 TRP A 12 3.855 -2.599 6.679 1.00 0.00 C ATOM 0 H TRP A 12 2.016 1.607 10.634 1.00 0.00 H new ATOM 0 HA TRP A 12 -0.388 0.184 11.621 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -0.346 -1.023 9.449 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -0.654 0.692 9.260 1.00 0.00 H new ATOM 0 HD1 TRP A 12 1.430 2.206 8.260 1.00 0.00 H new ATOM 0 HE1 TRP A 12 3.391 1.573 6.697 1.00 0.00 H new ATOM 0 HE3 TRP A 12 1.247 -2.865 8.851 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 4.658 -0.795 5.860 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 2.871 -4.257 7.630 1.00 0.00 H new ATOM 0 HH2 TRP A 12 4.557 -3.232 6.157 1.00 0.00 H new ATOM 137 N ASP A 13 0.880 -1.878 12.197 1.00 0.00 N ATOM 138 CA ASP A 13 1.659 -3.000 12.706 1.00 0.00 C ATOM 139 C ASP A 13 1.606 -4.181 11.741 1.00 0.00 C ATOM 140 O ASP A 13 0.550 -4.504 11.197 1.00 0.00 O ATOM 141 CB ASP A 13 1.143 -3.426 14.081 1.00 0.00 C ATOM 142 CG ASP A 13 -0.370 -3.507 14.132 1.00 0.00 C ATOM 143 OD1 ASP A 13 -1.008 -2.482 14.448 1.00 0.00 O ATOM 144 OD2 ASP A 13 -0.915 -4.596 13.856 1.00 0.00 O ATOM 0 H ASP A 13 -0.108 -1.902 12.449 1.00 0.00 H new ATOM 0 HA ASP A 13 2.696 -2.677 12.800 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.565 -4.397 14.339 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.492 -2.717 14.832 1.00 0.00 H new ATOM 149 N CYS A 14 2.752 -4.820 11.533 1.00 0.00 N ATOM 150 CA CYS A 14 2.837 -5.964 10.633 1.00 0.00 C ATOM 151 C CYS A 14 2.393 -7.244 11.336 1.00 0.00 C ATOM 152 O CYS A 14 2.343 -7.303 12.564 1.00 0.00 O ATOM 153 CB CYS A 14 4.267 -6.124 10.112 1.00 0.00 C ATOM 154 SG CYS A 14 4.508 -7.574 9.036 1.00 0.00 S ATOM 0 H CYS A 14 3.635 -4.565 11.976 1.00 0.00 H new ATOM 0 HA CYS A 14 2.169 -5.783 9.791 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.544 -5.226 9.561 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.946 -6.199 10.962 1.00 0.00 H new ATOM 0 HG CYS A 14 5.686 -7.517 8.489 1.00 0.00 H new ATOM 159 N GLU A 15 2.073 -8.265 10.547 1.00 0.00 N ATOM 160 CA GLU A 15 1.633 -9.543 11.094 1.00 0.00 C ATOM 161 C GLU A 15 2.612 -10.656 10.732 1.00 0.00 C ATOM 162 O GLU A 15 2.845 -11.574 11.519 1.00 0.00 O ATOM 163 CB GLU A 15 0.235 -9.890 10.577 1.00 0.00 C ATOM 164 CG GLU A 15 0.208 -10.273 9.107 1.00 0.00 C ATOM 165 CD GLU A 15 0.613 -11.716 8.873 1.00 0.00 C ATOM 166 OE1 GLU A 15 0.394 -12.548 9.777 1.00 0.00 O ATOM 167 OE2 GLU A 15 1.149 -12.011 7.784 1.00 0.00 O ATOM 0 H GLU A 15 2.110 -8.232 9.528 1.00 0.00 H new ATOM 0 HA GLU A 15 1.599 -9.452 12.180 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.167 -10.714 11.166 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.424 -9.036 10.733 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.795 -10.112 8.712 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.878 -9.617 8.552 1.00 0.00 H new ATOM 174 N LEU A 16 3.183 -10.567 9.536 1.00 0.00 N ATOM 175 CA LEU A 16 4.137 -11.566 9.068 1.00 0.00 C ATOM 176 C LEU A 16 5.267 -11.754 10.075 1.00 0.00 C ATOM 177 O LEU A 16 5.638 -12.881 10.405 1.00 0.00 O ATOM 178 CB LEU A 16 4.711 -11.155 7.711 1.00 0.00 C ATOM 179 CG LEU A 16 5.190 -12.296 6.811 1.00 0.00 C ATOM 180 CD1 LEU A 16 6.205 -13.162 7.542 1.00 0.00 C ATOM 181 CD2 LEU A 16 4.011 -13.134 6.341 1.00 0.00 C ATOM 0 H LEU A 16 3.002 -9.813 8.873 1.00 0.00 H new ATOM 0 HA LEU A 16 3.610 -12.514 8.961 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.950 -10.590 7.173 1.00 0.00 H new ATOM 0 HB3 LEU A 16 5.548 -10.479 7.883 1.00 0.00 H new ATOM 0 HG LEU A 16 5.675 -11.864 5.936 1.00 0.00 H new ATOM 0 HD11 LEU A 16 6.534 -13.968 6.887 1.00 0.00 H new ATOM 0 HD12 LEU A 16 7.063 -12.554 7.829 1.00 0.00 H new ATOM 0 HD13 LEU A 16 5.746 -13.585 8.435 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.370 -13.941 5.702 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.497 -13.556 7.205 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.320 -12.506 5.779 1.00 0.00 H new ATOM 193 N CYS A 17 5.809 -10.643 10.562 1.00 0.00 N ATOM 194 CA CYS A 17 6.896 -10.684 11.533 1.00 0.00 C ATOM 195 C CYS A 17 6.473 -10.038 12.850 1.00 0.00 C ATOM 196 O CYS A 17 7.209 -10.076 13.837 1.00 0.00 O ATOM 197 CB CYS A 17 8.131 -9.972 10.978 1.00 0.00 C ATOM 198 SG CYS A 17 7.887 -8.195 10.661 1.00 0.00 S ATOM 0 H CYS A 17 5.513 -9.703 10.300 1.00 0.00 H new ATOM 0 HA CYS A 17 7.141 -11.729 11.722 1.00 0.00 H new ATOM 0 HB2 CYS A 17 8.954 -10.095 11.682 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.430 -10.458 10.049 1.00 0.00 H new ATOM 0 HG CYS A 17 6.718 -8.007 10.124 1.00 0.00 H new ATOM 203 N LEU A 18 5.283 -9.447 12.857 1.00 0.00 N ATOM 204 CA LEU A 18 4.761 -8.794 14.052 1.00 0.00 C ATOM 205 C LEU A 18 5.665 -7.643 14.482 1.00 0.00 C ATOM 206 O LEU A 18 6.000 -7.510 15.659 1.00 0.00 O ATOM 207 CB LEU A 18 4.625 -9.805 15.192 1.00 0.00 C ATOM 208 CG LEU A 18 3.351 -10.650 15.192 1.00 0.00 C ATOM 209 CD1 LEU A 18 3.340 -11.600 16.379 1.00 0.00 C ATOM 210 CD2 LEU A 18 2.119 -9.757 15.210 1.00 0.00 C ATOM 0 H LEU A 18 4.662 -9.407 12.049 1.00 0.00 H new ATOM 0 HA LEU A 18 3.777 -8.390 13.815 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.483 -10.477 15.159 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.679 -9.265 16.138 1.00 0.00 H new ATOM 0 HG LEU A 18 3.332 -11.244 14.278 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.426 -12.193 16.362 1.00 0.00 H new ATOM 0 HD12 LEU A 18 4.203 -12.263 16.323 1.00 0.00 H new ATOM 0 HD13 LEU A 18 3.383 -11.026 17.305 1.00 0.00 H new ATOM 0 HD21 LEU A 18 1.221 -10.375 15.210 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.132 -9.137 16.106 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.120 -9.118 14.327 1.00 0.00 H new ATOM 222 N VAL A 19 6.054 -6.812 13.521 1.00 0.00 N ATOM 223 CA VAL A 19 6.916 -5.670 13.800 1.00 0.00 C ATOM 224 C VAL A 19 6.301 -4.376 13.279 1.00 0.00 C ATOM 225 O VAL A 19 5.997 -4.257 12.092 1.00 0.00 O ATOM 226 CB VAL A 19 8.311 -5.852 13.172 1.00 0.00 C ATOM 227 CG1 VAL A 19 9.165 -4.614 13.399 1.00 0.00 C ATOM 228 CG2 VAL A 19 8.991 -7.090 13.737 1.00 0.00 C ATOM 0 H VAL A 19 5.786 -6.908 12.542 1.00 0.00 H new ATOM 0 HA VAL A 19 7.019 -5.609 14.883 1.00 0.00 H new ATOM 0 HB VAL A 19 8.192 -5.989 12.097 1.00 0.00 H new ATOM 0 HG11 VAL A 19 10.146 -4.761 12.948 1.00 0.00 H new ATOM 0 HG12 VAL A 19 8.682 -3.750 12.942 1.00 0.00 H new ATOM 0 HG13 VAL A 19 9.279 -4.442 14.469 1.00 0.00 H new ATOM 0 HG21 VAL A 19 9.975 -7.204 13.283 1.00 0.00 H new ATOM 0 HG22 VAL A 19 9.099 -6.985 14.816 1.00 0.00 H new ATOM 0 HG23 VAL A 19 8.386 -7.970 13.517 1.00 0.00 H new ATOM 238 N GLN A 20 6.121 -3.410 14.174 1.00 0.00 N ATOM 239 CA GLN A 20 5.541 -2.124 13.803 1.00 0.00 C ATOM 240 C GLN A 20 6.297 -1.503 12.633 1.00 0.00 C ATOM 241 O GLN A 20 7.424 -1.895 12.332 1.00 0.00 O ATOM 242 CB GLN A 20 5.556 -1.170 14.999 1.00 0.00 C ATOM 243 CG GLN A 20 4.605 0.006 14.851 1.00 0.00 C ATOM 244 CD GLN A 20 4.587 0.900 16.075 1.00 0.00 C ATOM 245 OE1 GLN A 20 3.549 1.075 16.714 1.00 0.00 O ATOM 246 NE2 GLN A 20 5.738 1.470 16.409 1.00 0.00 N ATOM 0 H GLN A 20 6.368 -3.493 15.160 1.00 0.00 H new ATOM 0 HA GLN A 20 4.509 -2.294 13.496 1.00 0.00 H new ATOM 0 HB2 GLN A 20 5.296 -1.726 15.900 1.00 0.00 H new ATOM 0 HB3 GLN A 20 6.569 -0.792 15.139 1.00 0.00 H new ATOM 0 HG2 GLN A 20 4.894 0.595 13.980 1.00 0.00 H new ATOM 0 HG3 GLN A 20 3.598 -0.367 14.664 1.00 0.00 H new ATOM 0 HE21 GLN A 20 6.574 1.297 15.851 1.00 0.00 H new ATOM 0 HE22 GLN A 20 5.787 2.081 17.224 1.00 0.00 H new ATOM 255 N ASN A 21 5.669 -0.533 11.977 1.00 0.00 N ATOM 256 CA ASN A 21 6.283 0.142 10.839 1.00 0.00 C ATOM 257 C ASN A 21 5.713 1.547 10.667 1.00 0.00 C ATOM 258 O ASN A 21 4.697 1.894 11.269 1.00 0.00 O ATOM 259 CB ASN A 21 6.064 -0.669 9.560 1.00 0.00 C ATOM 260 CG ASN A 21 6.651 -2.064 9.653 1.00 0.00 C ATOM 261 OD1 ASN A 21 5.808 -3.042 9.963 1.00 0.00 O flip ATOM 262 ND2 ASN A 21 7.849 -2.260 9.446 1.00 0.00 N flip ATOM 0 H ASN A 21 4.736 -0.197 12.214 1.00 0.00 H new ATOM 0 HA ASN A 21 7.353 0.224 11.031 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.996 -0.740 9.357 1.00 0.00 H new ATOM 0 HB3 ASN A 21 6.515 -0.143 8.718 1.00 0.00 H new ATOM 0 HD21 ASN A 21 8.460 -1.478 9.210 1.00 0.00 H new ATOM 0 HD22 ASN A 21 8.230 -3.204 9.510 1.00 0.00 H new ATOM 269 N LYS A 22 6.374 2.351 9.842 1.00 0.00 N ATOM 270 CA LYS A 22 5.934 3.717 9.588 1.00 0.00 C ATOM 271 C LYS A 22 4.624 3.731 8.808 1.00 0.00 C ATOM 272 O LYS A 22 4.262 2.744 8.168 1.00 0.00 O ATOM 273 CB LYS A 22 7.009 4.486 8.815 1.00 0.00 C ATOM 274 CG LYS A 22 8.334 4.585 9.551 1.00 0.00 C ATOM 275 CD LYS A 22 9.249 3.421 9.209 1.00 0.00 C ATOM 276 CE LYS A 22 10.699 3.733 9.550 1.00 0.00 C ATOM 277 NZ LYS A 22 11.248 4.819 8.692 1.00 0.00 N ATOM 0 H LYS A 22 7.218 2.080 9.337 1.00 0.00 H new ATOM 0 HA LYS A 22 5.769 4.203 10.549 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.172 3.998 7.854 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.644 5.491 8.604 1.00 0.00 H new ATOM 0 HG2 LYS A 22 8.825 5.523 9.293 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.154 4.604 10.626 1.00 0.00 H new ATOM 0 HD2 LYS A 22 8.929 2.533 9.754 1.00 0.00 H new ATOM 0 HD3 LYS A 22 9.165 3.191 8.147 1.00 0.00 H new ATOM 0 HE2 LYS A 22 10.771 4.026 10.597 1.00 0.00 H new ATOM 0 HE3 LYS A 22 11.303 2.834 9.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 12.286 4.758 8.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 10.880 4.717 7.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 10.962 5.742 9.075 1.00 0.00 H new ATOM 291 N ALA A 23 3.918 4.856 8.865 1.00 0.00 N ATOM 292 CA ALA A 23 2.650 4.998 8.160 1.00 0.00 C ATOM 293 C ALA A 23 2.873 5.216 6.668 1.00 0.00 C ATOM 294 O ALA A 23 2.199 4.610 5.835 1.00 0.00 O ATOM 295 CB ALA A 23 1.846 6.148 8.749 1.00 0.00 C ATOM 0 H ALA A 23 4.203 5.682 9.392 1.00 0.00 H new ATOM 0 HA ALA A 23 2.087 4.073 8.285 1.00 0.00 H new ATOM 0 HB1 ALA A 23 0.901 6.243 8.214 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.648 5.951 9.803 1.00 0.00 H new ATOM 0 HB3 ALA A 23 2.412 7.074 8.653 1.00 0.00 H new ATOM 301 N ASP A 24 3.821 6.086 6.337 1.00 0.00 N ATOM 302 CA ASP A 24 4.132 6.384 4.943 1.00 0.00 C ATOM 303 C ASP A 24 4.641 5.140 4.222 1.00 0.00 C ATOM 304 O ASP A 24 4.245 4.860 3.091 1.00 0.00 O ATOM 305 CB ASP A 24 5.175 7.500 4.859 1.00 0.00 C ATOM 306 CG ASP A 24 4.565 8.877 5.038 1.00 0.00 C ATOM 307 OD1 ASP A 24 3.741 9.276 4.189 1.00 0.00 O ATOM 308 OD2 ASP A 24 4.912 9.555 6.027 1.00 0.00 O ATOM 0 H ASP A 24 4.387 6.597 7.014 1.00 0.00 H new ATOM 0 HA ASP A 24 3.216 6.716 4.454 1.00 0.00 H new ATOM 0 HB2 ASP A 24 5.936 7.341 5.623 1.00 0.00 H new ATOM 0 HB3 ASP A 24 5.678 7.451 3.893 1.00 0.00 H new ATOM 313 N SER A 25 5.522 4.397 4.885 1.00 0.00 N ATOM 314 CA SER A 25 6.090 3.185 4.305 1.00 0.00 C ATOM 315 C SER A 25 4.990 2.197 3.930 1.00 0.00 C ATOM 316 O SER A 25 4.238 1.730 4.786 1.00 0.00 O ATOM 317 CB SER A 25 7.064 2.533 5.288 1.00 0.00 C ATOM 318 OG SER A 25 8.251 3.298 5.413 1.00 0.00 O ATOM 0 H SER A 25 5.858 4.613 5.824 1.00 0.00 H new ATOM 0 HA SER A 25 6.630 3.462 3.400 1.00 0.00 H new ATOM 0 HB2 SER A 25 6.588 2.432 6.263 1.00 0.00 H new ATOM 0 HB3 SER A 25 7.310 1.527 4.948 1.00 0.00 H new ATOM 0 HG SER A 25 8.917 2.787 5.919 1.00 0.00 H new ATOM 324 N THR A 26 4.902 1.881 2.641 1.00 0.00 N ATOM 325 CA THR A 26 3.895 0.949 2.150 1.00 0.00 C ATOM 326 C THR A 26 4.392 -0.490 2.228 1.00 0.00 C ATOM 327 O THR A 26 3.843 -1.384 1.583 1.00 0.00 O ATOM 328 CB THR A 26 3.498 1.265 0.696 1.00 0.00 C ATOM 329 OG1 THR A 26 3.236 2.666 0.553 1.00 0.00 O ATOM 330 CG2 THR A 26 2.269 0.469 0.284 1.00 0.00 C ATOM 0 H THR A 26 5.516 2.257 1.919 1.00 0.00 H new ATOM 0 HA THR A 26 3.020 1.063 2.791 1.00 0.00 H new ATOM 0 HB THR A 26 4.327 0.983 0.047 1.00 0.00 H new ATOM 0 HG1 THR A 26 2.986 2.859 -0.375 1.00 0.00 H new ATOM 0 HG21 THR A 26 2.008 0.710 -0.747 1.00 0.00 H new ATOM 0 HG22 THR A 26 2.482 -0.597 0.365 1.00 0.00 H new ATOM 0 HG23 THR A 26 1.435 0.723 0.938 1.00 0.00 H new ATOM 338 N LYS A 27 5.435 -0.708 3.021 1.00 0.00 N ATOM 339 CA LYS A 27 6.007 -2.040 3.186 1.00 0.00 C ATOM 340 C LYS A 27 6.653 -2.188 4.559 1.00 0.00 C ATOM 341 O LYS A 27 6.763 -1.221 5.313 1.00 0.00 O ATOM 342 CB LYS A 27 7.041 -2.312 2.091 1.00 0.00 C ATOM 343 CG LYS A 27 8.216 -1.349 2.112 1.00 0.00 C ATOM 344 CD LYS A 27 9.022 -1.426 0.826 1.00 0.00 C ATOM 345 CE LYS A 27 10.261 -0.546 0.891 1.00 0.00 C ATOM 346 NZ LYS A 27 11.237 -1.038 1.902 1.00 0.00 N ATOM 0 H LYS A 27 5.902 0.021 3.560 1.00 0.00 H new ATOM 0 HA LYS A 27 5.200 -2.768 3.104 1.00 0.00 H new ATOM 0 HB2 LYS A 27 7.414 -3.330 2.200 1.00 0.00 H new ATOM 0 HB3 LYS A 27 6.552 -2.254 1.119 1.00 0.00 H new ATOM 0 HG2 LYS A 27 7.851 -0.332 2.254 1.00 0.00 H new ATOM 0 HG3 LYS A 27 8.860 -1.578 2.961 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.317 -2.459 0.642 1.00 0.00 H new ATOM 0 HD3 LYS A 27 8.399 -1.118 -0.014 1.00 0.00 H new ATOM 0 HE2 LYS A 27 10.737 -0.516 -0.089 1.00 0.00 H new ATOM 0 HE3 LYS A 27 9.969 0.475 1.135 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 12.200 -0.973 1.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 11.169 -0.456 2.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 11.024 -2.029 2.137 1.00 0.00 H new ATOM 360 N CYS A 28 7.082 -3.405 4.878 1.00 0.00 N ATOM 361 CA CYS A 28 7.719 -3.681 6.160 1.00 0.00 C ATOM 362 C CYS A 28 9.234 -3.532 6.057 1.00 0.00 C ATOM 363 O CYS A 28 9.779 -3.353 4.967 1.00 0.00 O ATOM 364 CB CYS A 28 7.365 -5.091 6.636 1.00 0.00 C ATOM 365 SG CYS A 28 7.509 -5.325 8.437 1.00 0.00 S ATOM 0 H CYS A 28 7.000 -4.216 4.265 1.00 0.00 H new ATOM 0 HA CYS A 28 7.349 -2.957 6.885 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.344 -5.320 6.331 1.00 0.00 H new ATOM 0 HB3 CYS A 28 8.016 -5.807 6.134 1.00 0.00 H new ATOM 0 HG CYS A 28 6.665 -4.545 9.045 1.00 0.00 H new ATOM 370 N LEU A 29 9.909 -3.606 7.199 1.00 0.00 N ATOM 371 CA LEU A 29 11.362 -3.480 7.239 1.00 0.00 C ATOM 372 C LEU A 29 12.006 -4.769 7.740 1.00 0.00 C ATOM 373 O LEU A 29 13.084 -5.153 7.286 1.00 0.00 O ATOM 374 CB LEU A 29 11.767 -2.311 8.138 1.00 0.00 C ATOM 375 CG LEU A 29 11.173 -2.310 9.547 1.00 0.00 C ATOM 376 CD1 LEU A 29 12.082 -3.058 10.510 1.00 0.00 C ATOM 377 CD2 LEU A 29 10.942 -0.884 10.027 1.00 0.00 C ATOM 0 H LEU A 29 9.473 -3.753 8.110 1.00 0.00 H new ATOM 0 HA LEU A 29 11.714 -3.290 6.225 1.00 0.00 H new ATOM 0 HB2 LEU A 29 12.854 -2.304 8.224 1.00 0.00 H new ATOM 0 HB3 LEU A 29 11.480 -1.383 7.644 1.00 0.00 H new ATOM 0 HG LEU A 29 10.211 -2.822 9.516 1.00 0.00 H new ATOM 0 HD11 LEU A 29 11.643 -3.047 11.508 1.00 0.00 H new ATOM 0 HD12 LEU A 29 12.197 -4.089 10.176 1.00 0.00 H new ATOM 0 HD13 LEU A 29 13.059 -2.575 10.538 1.00 0.00 H new ATOM 0 HD21 LEU A 29 10.519 -0.902 11.031 1.00 0.00 H new ATOM 0 HD22 LEU A 29 11.891 -0.347 10.042 1.00 0.00 H new ATOM 0 HD23 LEU A 29 10.251 -0.380 9.351 1.00 0.00 H new ATOM 389 N ALA A 30 11.338 -5.433 8.677 1.00 0.00 N ATOM 390 CA ALA A 30 11.844 -6.681 9.236 1.00 0.00 C ATOM 391 C ALA A 30 11.655 -7.837 8.259 1.00 0.00 C ATOM 392 O ALA A 30 12.562 -8.644 8.054 1.00 0.00 O ATOM 393 CB ALA A 30 11.153 -6.986 10.557 1.00 0.00 C ATOM 0 H ALA A 30 10.445 -5.128 9.065 1.00 0.00 H new ATOM 0 HA ALA A 30 12.913 -6.563 9.416 1.00 0.00 H new ATOM 0 HB1 ALA A 30 11.540 -7.920 10.963 1.00 0.00 H new ATOM 0 HB2 ALA A 30 11.343 -6.177 11.262 1.00 0.00 H new ATOM 0 HB3 ALA A 30 10.079 -7.079 10.393 1.00 0.00 H new ATOM 399 N CYS A 31 10.472 -7.910 7.659 1.00 0.00 N ATOM 400 CA CYS A 31 10.163 -8.968 6.704 1.00 0.00 C ATOM 401 C CYS A 31 10.023 -8.403 5.294 1.00 0.00 C ATOM 402 O CYS A 31 10.101 -9.138 4.310 1.00 0.00 O ATOM 403 CB CYS A 31 8.875 -9.688 7.108 1.00 0.00 C ATOM 404 SG CYS A 31 7.366 -8.694 6.884 1.00 0.00 S ATOM 0 H CYS A 31 9.711 -7.249 7.817 1.00 0.00 H new ATOM 0 HA CYS A 31 10.987 -9.682 6.710 1.00 0.00 H new ATOM 0 HB2 CYS A 31 8.784 -10.603 6.523 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.950 -9.984 8.154 1.00 0.00 H new ATOM 0 HG CYS A 31 7.484 -7.574 7.534 1.00 0.00 H new ATOM 409 N GLU A 32 9.814 -7.093 5.205 1.00 0.00 N ATOM 410 CA GLU A 32 9.662 -6.430 3.915 1.00 0.00 C ATOM 411 C GLU A 32 8.452 -6.976 3.162 1.00 0.00 C ATOM 412 O GLU A 32 8.501 -7.176 1.948 1.00 0.00 O ATOM 413 CB GLU A 32 10.925 -6.611 3.071 1.00 0.00 C ATOM 414 CG GLU A 32 12.041 -5.644 3.430 1.00 0.00 C ATOM 415 CD GLU A 32 11.943 -4.334 2.673 1.00 0.00 C ATOM 416 OE1 GLU A 32 10.811 -3.915 2.355 1.00 0.00 O ATOM 417 OE2 GLU A 32 13.000 -3.727 2.400 1.00 0.00 O ATOM 0 H GLU A 32 9.746 -6.470 6.010 1.00 0.00 H new ATOM 0 HA GLU A 32 9.506 -5.367 4.098 1.00 0.00 H new ATOM 0 HB2 GLU A 32 11.288 -7.632 3.190 1.00 0.00 H new ATOM 0 HB3 GLU A 32 10.670 -6.484 2.019 1.00 0.00 H new ATOM 0 HG2 GLU A 32 12.013 -5.444 4.501 1.00 0.00 H new ATOM 0 HG3 GLU A 32 13.003 -6.111 3.218 1.00 0.00 H new ATOM 424 N SER A 33 7.367 -7.217 3.892 1.00 0.00 N ATOM 425 CA SER A 33 6.146 -7.744 3.295 1.00 0.00 C ATOM 426 C SER A 33 5.191 -6.613 2.923 1.00 0.00 C ATOM 427 O SER A 33 5.154 -5.575 3.583 1.00 0.00 O ATOM 428 CB SER A 33 5.457 -8.711 4.260 1.00 0.00 C ATOM 429 OG SER A 33 4.416 -9.422 3.614 1.00 0.00 O ATOM 0 H SER A 33 7.309 -7.056 4.897 1.00 0.00 H new ATOM 0 HA SER A 33 6.418 -8.281 2.386 1.00 0.00 H new ATOM 0 HB2 SER A 33 6.188 -9.414 4.659 1.00 0.00 H new ATOM 0 HB3 SER A 33 5.052 -8.157 5.107 1.00 0.00 H new ATOM 0 HG SER A 33 3.993 -10.034 4.252 1.00 0.00 H new ATOM 435 N ALA A 34 4.420 -6.823 1.861 1.00 0.00 N ATOM 436 CA ALA A 34 3.464 -5.824 1.401 1.00 0.00 C ATOM 437 C ALA A 34 2.482 -5.455 2.508 1.00 0.00 C ATOM 438 O ALA A 34 1.933 -6.327 3.182 1.00 0.00 O ATOM 439 CB ALA A 34 2.717 -6.332 0.177 1.00 0.00 C ATOM 0 H ALA A 34 4.439 -7.677 1.303 1.00 0.00 H new ATOM 0 HA ALA A 34 4.017 -4.926 1.127 1.00 0.00 H new ATOM 0 HB1 ALA A 34 2.006 -5.575 -0.156 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.428 -6.539 -0.623 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.181 -7.246 0.431 1.00 0.00 H new ATOM 445 N LYS A 35 2.264 -4.157 2.690 1.00 0.00 N ATOM 446 CA LYS A 35 1.347 -3.671 3.714 1.00 0.00 C ATOM 447 C LYS A 35 -0.088 -4.081 3.399 1.00 0.00 C ATOM 448 O LYS A 35 -0.550 -3.986 2.262 1.00 0.00 O ATOM 449 CB LYS A 35 1.440 -2.148 3.830 1.00 0.00 C ATOM 450 CG LYS A 35 0.516 -1.560 4.882 1.00 0.00 C ATOM 451 CD LYS A 35 0.567 -0.041 4.884 1.00 0.00 C ATOM 452 CE LYS A 35 -0.697 0.558 5.481 1.00 0.00 C ATOM 453 NZ LYS A 35 -1.806 0.613 4.489 1.00 0.00 N ATOM 0 H LYS A 35 2.710 -3.422 2.141 1.00 0.00 H new ATOM 0 HA LYS A 35 1.634 -4.120 4.665 1.00 0.00 H new ATOM 0 HB2 LYS A 35 2.468 -1.872 4.066 1.00 0.00 H new ATOM 0 HB3 LYS A 35 1.205 -1.703 2.863 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.506 -1.890 4.695 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.798 -1.936 5.866 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.434 0.294 5.453 1.00 0.00 H new ATOM 0 HD3 LYS A 35 0.696 0.321 3.864 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.008 -0.034 6.341 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.486 1.563 5.846 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -2.650 1.027 4.934 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -1.519 1.199 3.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -2.025 -0.349 4.160 1.00 0.00 H new ATOM 467 N PRO A 36 -0.811 -4.547 4.428 1.00 0.00 N ATOM 468 CA PRO A 36 -2.204 -4.979 4.286 1.00 0.00 C ATOM 469 C PRO A 36 -3.149 -3.811 4.023 1.00 0.00 C ATOM 470 O PRO A 36 -3.443 -3.024 4.922 1.00 0.00 O ATOM 471 CB PRO A 36 -2.515 -5.625 5.638 1.00 0.00 C ATOM 472 CG PRO A 36 -1.574 -4.977 6.593 1.00 0.00 C ATOM 473 CD PRO A 36 -0.323 -4.688 5.811 1.00 0.00 C ATOM 0 HA PRO A 36 -2.338 -5.650 3.437 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -3.552 -5.456 5.928 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -2.365 -6.704 5.605 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -2.001 -4.060 6.999 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -1.363 -5.632 7.438 1.00 0.00 H new ATOM 0 HD2 PRO A 36 0.167 -3.779 6.159 1.00 0.00 H new ATOM 0 HD3 PRO A 36 0.403 -5.496 5.901 1.00 0.00 H new