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 165:sc= -0.304 USER MOD Set 1.2: A 17 CYS SG : rot -38:sc= -1.83 USER MOD Set 1.3: A 21 ASN : amide:sc= -2.06 K(o=-1.9,f=-3.1!) USER MOD Set 1.4: A 28 CYS SG : rot -1:sc= 1.93 USER MOD Set 1.5: A 31 CYS SG : rot -58:sc= -0.304 USER MOD Set 1.6: A 33 SER OG : rot 100:sc= 0.639 USER MOD Single : A 11 SER OG : rot 24:sc= 0.131 USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 178:sc= -0.814 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 35 LYS NZ :NH3+ -169:sc= 0.0563 (180deg=-0.0428) USER MOD ----------------------------------------------------------------- ATOM 102 N SER A 11 0.804 4.652 12.285 1.00 0.00 N ATOM 103 CA SER A 11 1.674 3.506 12.044 1.00 0.00 C ATOM 104 C SER A 11 0.859 2.224 11.909 1.00 0.00 C ATOM 105 O SER A 11 -0.132 2.029 12.613 1.00 0.00 O ATOM 106 CB SER A 11 2.689 3.362 13.180 1.00 0.00 C ATOM 107 OG SER A 11 3.395 4.573 13.390 1.00 0.00 O ATOM 0 HA SER A 11 2.208 3.676 11.109 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.175 3.074 14.097 1.00 0.00 H new ATOM 0 HB3 SER A 11 3.392 2.563 12.944 1.00 0.00 H new ATOM 0 HG SER A 11 2.863 5.324 13.054 1.00 0.00 H new ATOM 113 N TRP A 12 1.285 1.353 11.001 1.00 0.00 N ATOM 114 CA TRP A 12 0.595 0.089 10.773 1.00 0.00 C ATOM 115 C TRP A 12 1.436 -1.086 11.261 1.00 0.00 C ATOM 116 O TRP A 12 2.570 -1.274 10.821 1.00 0.00 O ATOM 117 CB TRP A 12 0.274 -0.080 9.287 1.00 0.00 C ATOM 118 CG TRP A 12 1.473 0.069 8.400 1.00 0.00 C ATOM 119 CD1 TRP A 12 2.012 1.237 7.940 1.00 0.00 C ATOM 120 CD2 TRP A 12 2.279 -0.986 7.864 1.00 0.00 C ATOM 121 NE1 TRP A 12 3.105 0.971 7.151 1.00 0.00 N ATOM 122 CE2 TRP A 12 3.290 -0.384 7.089 1.00 0.00 C ATOM 123 CE3 TRP A 12 2.247 -2.379 7.965 1.00 0.00 C ATOM 124 CZ2 TRP A 12 4.257 -1.130 6.420 1.00 0.00 C ATOM 125 CZ3 TRP A 12 3.207 -3.117 7.300 1.00 0.00 C ATOM 126 CH2 TRP A 12 4.202 -2.492 6.537 1.00 0.00 C ATOM 0 H TRP A 12 2.104 1.499 10.411 1.00 0.00 H new ATOM 0 HA TRP A 12 -0.336 0.105 11.339 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -0.167 -1.064 9.127 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -0.476 0.656 8.999 1.00 0.00 H new ATOM 0 HD1 TRP A 12 1.635 2.224 8.164 1.00 0.00 H new ATOM 0 HE1 TRP A 12 3.685 1.670 6.687 1.00 0.00 H new ATOM 0 HE3 TRP A 12 1.485 -2.870 8.552 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 5.024 -0.650 5.829 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 3.190 -4.195 7.370 1.00 0.00 H new ATOM 0 HH2 TRP A 12 4.940 -3.097 6.031 1.00 0.00 H new ATOM 137 N ASP A 13 0.873 -1.873 12.171 1.00 0.00 N ATOM 138 CA ASP A 13 1.571 -3.031 12.717 1.00 0.00 C ATOM 139 C ASP A 13 1.517 -4.206 11.746 1.00 0.00 C ATOM 140 O ASP A 13 0.449 -4.571 11.255 1.00 0.00 O ATOM 141 CB ASP A 13 0.961 -3.435 14.060 1.00 0.00 C ATOM 142 CG ASP A 13 1.307 -2.461 15.170 1.00 0.00 C ATOM 143 OD1 ASP A 13 2.399 -1.858 15.109 1.00 0.00 O ATOM 144 OD2 ASP A 13 0.488 -2.303 16.099 1.00 0.00 O ATOM 0 H ASP A 13 -0.065 -1.730 12.546 1.00 0.00 H new ATOM 0 HA ASP A 13 2.615 -2.756 12.869 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -0.123 -3.497 13.960 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.313 -4.430 14.331 1.00 0.00 H new ATOM 149 N CYS A 14 2.677 -4.795 11.473 1.00 0.00 N ATOM 150 CA CYS A 14 2.763 -5.928 10.560 1.00 0.00 C ATOM 151 C CYS A 14 2.279 -7.208 11.234 1.00 0.00 C ATOM 152 O CYS A 14 2.230 -7.295 12.460 1.00 0.00 O ATOM 153 CB CYS A 14 4.202 -6.108 10.072 1.00 0.00 C ATOM 154 SG CYS A 14 4.481 -7.640 9.126 1.00 0.00 S ATOM 0 H CYS A 14 3.570 -4.506 11.871 1.00 0.00 H new ATOM 0 HA CYS A 14 2.119 -5.723 9.705 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.472 -5.255 9.450 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.870 -6.099 10.933 1.00 0.00 H new ATOM 0 HG CYS A 14 5.614 -7.559 8.493 1.00 0.00 H new ATOM 159 N GLU A 15 1.924 -8.200 10.423 1.00 0.00 N ATOM 160 CA GLU A 15 1.444 -9.475 10.942 1.00 0.00 C ATOM 161 C GLU A 15 2.436 -10.594 10.640 1.00 0.00 C ATOM 162 O GLU A 15 2.613 -11.515 11.439 1.00 0.00 O ATOM 163 CB GLU A 15 0.078 -9.814 10.340 1.00 0.00 C ATOM 164 CG GLU A 15 0.100 -9.966 8.828 1.00 0.00 C ATOM 165 CD GLU A 15 -1.104 -10.722 8.301 1.00 0.00 C ATOM 166 OE1 GLU A 15 -1.431 -11.785 8.867 1.00 0.00 O ATOM 167 OE2 GLU A 15 -1.719 -10.250 7.322 1.00 0.00 O ATOM 0 H GLU A 15 1.960 -8.145 9.405 1.00 0.00 H new ATOM 0 HA GLU A 15 1.345 -9.383 12.024 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.286 -10.740 10.785 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.632 -9.032 10.608 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.135 -8.979 8.368 1.00 0.00 H new ATOM 0 HG3 GLU A 15 1.010 -10.488 8.532 1.00 0.00 H new ATOM 174 N LEU A 16 3.081 -10.508 9.482 1.00 0.00 N ATOM 175 CA LEU A 16 4.056 -11.513 9.072 1.00 0.00 C ATOM 176 C LEU A 16 5.125 -11.702 10.144 1.00 0.00 C ATOM 177 O LEU A 16 5.302 -12.801 10.672 1.00 0.00 O ATOM 178 CB LEU A 16 4.710 -11.108 7.750 1.00 0.00 C ATOM 179 CG LEU A 16 5.179 -12.256 6.855 1.00 0.00 C ATOM 180 CD1 LEU A 16 6.216 -13.105 7.574 1.00 0.00 C ATOM 181 CD2 LEU A 16 3.997 -13.110 6.419 1.00 0.00 C ATOM 0 H LEU A 16 2.947 -9.753 8.810 1.00 0.00 H new ATOM 0 HA LEU A 16 3.532 -12.459 8.936 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.000 -10.501 7.187 1.00 0.00 H new ATOM 0 HB3 LEU A 16 5.567 -10.472 7.971 1.00 0.00 H new ATOM 0 HG LEU A 16 5.642 -11.831 5.965 1.00 0.00 H new ATOM 0 HD11 LEU A 16 6.538 -13.917 6.921 1.00 0.00 H new ATOM 0 HD12 LEU A 16 7.075 -12.487 7.835 1.00 0.00 H new ATOM 0 HD13 LEU A 16 5.780 -13.521 8.482 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.350 -13.922 5.783 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.504 -13.526 7.298 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.289 -12.495 5.863 1.00 0.00 H new ATOM 193 N CYS A 17 5.834 -10.625 10.463 1.00 0.00 N ATOM 194 CA CYS A 17 6.885 -10.670 11.472 1.00 0.00 C ATOM 195 C CYS A 17 6.409 -10.046 12.781 1.00 0.00 C ATOM 196 O CYS A 17 7.103 -10.101 13.797 1.00 0.00 O ATOM 197 CB CYS A 17 8.134 -9.943 10.972 1.00 0.00 C ATOM 198 SG CYS A 17 7.883 -8.167 10.653 1.00 0.00 S ATOM 0 H CYS A 17 5.699 -9.708 10.036 1.00 0.00 H new ATOM 0 HA CYS A 17 7.132 -11.715 11.657 1.00 0.00 H new ATOM 0 HB2 CYS A 17 8.929 -10.060 11.709 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.477 -10.421 10.054 1.00 0.00 H new ATOM 0 HG CYS A 17 6.710 -7.983 10.124 1.00 0.00 H new ATOM 203 N LEU A 18 5.221 -9.453 12.749 1.00 0.00 N ATOM 204 CA LEU A 18 4.650 -8.818 13.932 1.00 0.00 C ATOM 205 C LEU A 18 5.530 -7.667 14.409 1.00 0.00 C ATOM 206 O LEU A 18 5.829 -7.551 15.598 1.00 0.00 O ATOM 207 CB LEU A 18 4.481 -9.844 15.054 1.00 0.00 C ATOM 208 CG LEU A 18 3.442 -10.939 14.810 1.00 0.00 C ATOM 209 CD1 LEU A 18 4.051 -12.085 14.017 1.00 0.00 C ATOM 210 CD2 LEU A 18 2.879 -11.443 16.131 1.00 0.00 C ATOM 0 H LEU A 18 4.634 -9.398 11.917 1.00 0.00 H new ATOM 0 HA LEU A 18 3.672 -8.418 13.664 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.445 -10.319 15.233 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.213 -9.313 15.967 1.00 0.00 H new ATOM 0 HG LEU A 18 2.625 -10.515 14.227 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.297 -12.855 13.853 1.00 0.00 H new ATOM 0 HD12 LEU A 18 4.406 -11.714 13.056 1.00 0.00 H new ATOM 0 HD13 LEU A 18 4.887 -12.509 14.573 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.141 -12.222 15.939 1.00 0.00 H new ATOM 0 HD22 LEU A 18 3.687 -11.851 16.739 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.405 -10.618 16.663 1.00 0.00 H new ATOM 222 N VAL A 19 5.939 -6.815 13.475 1.00 0.00 N ATOM 223 CA VAL A 19 6.781 -5.670 13.800 1.00 0.00 C ATOM 224 C VAL A 19 6.143 -4.367 13.331 1.00 0.00 C ATOM 225 O VAL A 19 5.563 -4.304 12.248 1.00 0.00 O ATOM 226 CB VAL A 19 8.178 -5.802 13.164 1.00 0.00 C ATOM 227 CG1 VAL A 19 8.979 -4.525 13.365 1.00 0.00 C ATOM 228 CG2 VAL A 19 8.915 -7.000 13.742 1.00 0.00 C ATOM 0 H VAL A 19 5.701 -6.896 12.487 1.00 0.00 H new ATOM 0 HA VAL A 19 6.884 -5.651 14.885 1.00 0.00 H new ATOM 0 HB VAL A 19 8.057 -5.961 12.093 1.00 0.00 H new ATOM 0 HG11 VAL A 19 9.963 -4.637 12.909 1.00 0.00 H new ATOM 0 HG12 VAL A 19 8.456 -3.690 12.899 1.00 0.00 H new ATOM 0 HG13 VAL A 19 9.093 -4.331 14.432 1.00 0.00 H new ATOM 0 HG21 VAL A 19 9.900 -7.078 13.282 1.00 0.00 H new ATOM 0 HG22 VAL A 19 9.027 -6.873 14.819 1.00 0.00 H new ATOM 0 HG23 VAL A 19 8.347 -7.908 13.541 1.00 0.00 H new ATOM 238 N GLN A 20 6.254 -3.330 14.155 1.00 0.00 N ATOM 239 CA GLN A 20 5.687 -2.028 13.824 1.00 0.00 C ATOM 240 C GLN A 20 6.384 -1.423 12.611 1.00 0.00 C ATOM 241 O GLN A 20 7.532 -1.753 12.314 1.00 0.00 O ATOM 242 CB GLN A 20 5.802 -1.080 15.019 1.00 0.00 C ATOM 243 CG GLN A 20 4.852 0.105 14.950 1.00 0.00 C ATOM 244 CD GLN A 20 5.273 1.245 15.856 1.00 0.00 C ATOM 245 OE1 GLN A 20 5.890 2.212 15.410 1.00 0.00 O ATOM 246 NE2 GLN A 20 4.941 1.137 17.137 1.00 0.00 N ATOM 0 H GLN A 20 6.731 -3.366 15.056 1.00 0.00 H new ATOM 0 HA GLN A 20 4.634 -2.169 13.581 1.00 0.00 H new ATOM 0 HB2 GLN A 20 5.607 -1.638 15.935 1.00 0.00 H new ATOM 0 HB3 GLN A 20 6.826 -0.711 15.082 1.00 0.00 H new ATOM 0 HG2 GLN A 20 4.799 0.464 13.922 1.00 0.00 H new ATOM 0 HG3 GLN A 20 3.849 -0.222 15.226 1.00 0.00 H new ATOM 0 HE21 GLN A 20 4.429 0.318 17.464 1.00 0.00 H new ATOM 0 HE22 GLN A 20 5.198 1.873 17.794 1.00 0.00 H new ATOM 255 N ASN A 21 5.683 -0.536 11.913 1.00 0.00 N ATOM 256 CA ASN A 21 6.235 0.115 10.730 1.00 0.00 C ATOM 257 C ASN A 21 5.766 1.564 10.638 1.00 0.00 C ATOM 258 O ASN A 21 4.899 1.998 11.397 1.00 0.00 O ATOM 259 CB ASN A 21 5.826 -0.645 9.467 1.00 0.00 C ATOM 260 CG ASN A 21 6.368 -2.061 9.444 1.00 0.00 C ATOM 261 OD1 ASN A 21 7.442 -2.318 8.900 1.00 0.00 O ATOM 262 ND2 ASN A 21 5.625 -2.989 10.036 1.00 0.00 N ATOM 0 H ASN A 21 4.732 -0.251 12.146 1.00 0.00 H new ATOM 0 HA ASN A 21 7.322 0.107 10.815 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.738 -0.674 9.400 1.00 0.00 H new ATOM 0 HB3 ASN A 21 6.185 -0.107 8.590 1.00 0.00 H new ATOM 0 HD21 ASN A 21 5.938 -3.960 10.052 1.00 0.00 H new ATOM 0 HD22 ASN A 21 4.741 -2.731 10.475 1.00 0.00 H new ATOM 269 N LYS A 22 6.346 2.309 9.703 1.00 0.00 N ATOM 270 CA LYS A 22 5.988 3.710 9.509 1.00 0.00 C ATOM 271 C LYS A 22 4.753 3.838 8.623 1.00 0.00 C ATOM 272 O LYS A 22 4.580 3.079 7.670 1.00 0.00 O ATOM 273 CB LYS A 22 7.158 4.474 8.885 1.00 0.00 C ATOM 274 CG LYS A 22 8.372 4.573 9.792 1.00 0.00 C ATOM 275 CD LYS A 22 8.329 5.829 10.647 1.00 0.00 C ATOM 276 CE LYS A 22 7.386 5.666 11.829 1.00 0.00 C ATOM 277 NZ LYS A 22 7.626 6.697 12.876 1.00 0.00 N ATOM 0 H LYS A 22 7.066 1.966 9.067 1.00 0.00 H new ATOM 0 HA LYS A 22 5.760 4.140 10.484 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.448 3.983 7.956 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.827 5.479 8.624 1.00 0.00 H new ATOM 0 HG2 LYS A 22 8.419 3.695 10.436 1.00 0.00 H new ATOM 0 HG3 LYS A 22 9.279 4.574 9.188 1.00 0.00 H new ATOM 0 HD2 LYS A 22 9.331 6.059 11.009 1.00 0.00 H new ATOM 0 HD3 LYS A 22 8.008 6.674 10.038 1.00 0.00 H new ATOM 0 HE2 LYS A 22 6.355 5.733 11.483 1.00 0.00 H new ATOM 0 HE3 LYS A 22 7.513 4.673 12.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 6.964 6.552 13.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 8.602 6.617 13.225 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 7.480 7.644 12.471 1.00 0.00 H new ATOM 291 N ALA A 23 3.898 4.804 8.944 1.00 0.00 N ATOM 292 CA ALA A 23 2.681 5.033 8.176 1.00 0.00 C ATOM 293 C ALA A 23 2.994 5.214 6.694 1.00 0.00 C ATOM 294 O ALA A 23 2.504 4.463 5.850 1.00 0.00 O ATOM 295 CB ALA A 23 1.939 6.248 8.713 1.00 0.00 C ATOM 0 H ALA A 23 4.026 5.440 9.731 1.00 0.00 H new ATOM 0 HA ALA A 23 2.043 4.156 8.282 1.00 0.00 H new ATOM 0 HB1 ALA A 23 1.032 6.407 8.130 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.675 6.081 9.757 1.00 0.00 H new ATOM 0 HB3 ALA A 23 2.578 7.128 8.637 1.00 0.00 H new ATOM 301 N ASP A 24 3.810 6.215 6.384 1.00 0.00 N ATOM 302 CA ASP A 24 4.188 6.494 5.004 1.00 0.00 C ATOM 303 C ASP A 24 4.655 5.224 4.301 1.00 0.00 C ATOM 304 O ASP A 24 4.219 4.921 3.190 1.00 0.00 O ATOM 305 CB ASP A 24 5.292 7.552 4.959 1.00 0.00 C ATOM 306 CG ASP A 24 6.567 7.087 5.635 1.00 0.00 C ATOM 307 OD1 ASP A 24 6.481 6.550 6.759 1.00 0.00 O ATOM 308 OD2 ASP A 24 7.651 7.260 5.039 1.00 0.00 O ATOM 0 H ASP A 24 4.223 6.847 7.070 1.00 0.00 H new ATOM 0 HA ASP A 24 3.310 6.874 4.483 1.00 0.00 H new ATOM 0 HB2 ASP A 24 5.506 7.805 3.921 1.00 0.00 H new ATOM 0 HB3 ASP A 24 4.939 8.462 5.443 1.00 0.00 H new ATOM 313 N SER A 25 5.545 4.484 4.955 1.00 0.00 N ATOM 314 CA SER A 25 6.075 3.249 4.390 1.00 0.00 C ATOM 315 C SER A 25 4.945 2.310 3.980 1.00 0.00 C ATOM 316 O SER A 25 3.975 2.127 4.717 1.00 0.00 O ATOM 317 CB SER A 25 6.991 2.553 5.400 1.00 0.00 C ATOM 318 OG SER A 25 8.021 3.422 5.836 1.00 0.00 O ATOM 0 H SER A 25 5.914 4.719 5.877 1.00 0.00 H new ATOM 0 HA SER A 25 6.653 3.504 3.501 1.00 0.00 H new ATOM 0 HB2 SER A 25 6.406 2.219 6.257 1.00 0.00 H new ATOM 0 HB3 SER A 25 7.429 1.664 4.946 1.00 0.00 H new ATOM 0 HG SER A 25 8.572 2.966 6.505 1.00 0.00 H new ATOM 324 N THR A 26 5.076 1.715 2.799 1.00 0.00 N ATOM 325 CA THR A 26 4.067 0.796 2.289 1.00 0.00 C ATOM 326 C THR A 26 4.396 -0.645 2.663 1.00 0.00 C ATOM 327 O THR A 26 3.508 -1.427 3.004 1.00 0.00 O ATOM 328 CB THR A 26 3.935 0.899 0.758 1.00 0.00 C ATOM 329 OG1 THR A 26 5.172 0.536 0.134 1.00 0.00 O ATOM 330 CG2 THR A 26 3.547 2.309 0.341 1.00 0.00 C ATOM 0 H THR A 26 5.872 1.854 2.177 1.00 0.00 H new ATOM 0 HA THR A 26 3.120 1.081 2.748 1.00 0.00 H new ATOM 0 HB THR A 26 3.151 0.213 0.437 1.00 0.00 H new ATOM 0 HG1 THR A 26 5.079 0.602 -0.839 1.00 0.00 H new ATOM 0 HG21 THR A 26 3.460 2.356 -0.744 1.00 0.00 H new ATOM 0 HG22 THR A 26 2.591 2.572 0.794 1.00 0.00 H new ATOM 0 HG23 THR A 26 4.312 3.010 0.675 1.00 0.00 H new ATOM 338 N LYS A 27 5.677 -0.990 2.599 1.00 0.00 N ATOM 339 CA LYS A 27 6.125 -2.337 2.933 1.00 0.00 C ATOM 340 C LYS A 27 6.777 -2.367 4.312 1.00 0.00 C ATOM 341 O LYS A 27 7.072 -1.322 4.893 1.00 0.00 O ATOM 342 CB LYS A 27 7.112 -2.845 1.879 1.00 0.00 C ATOM 343 CG LYS A 27 8.419 -2.072 1.848 1.00 0.00 C ATOM 344 CD LYS A 27 9.571 -2.945 1.379 1.00 0.00 C ATOM 345 CE LYS A 27 10.916 -2.345 1.760 1.00 0.00 C ATOM 346 NZ LYS A 27 11.316 -1.249 0.834 1.00 0.00 N ATOM 0 H LYS A 27 6.424 -0.355 2.319 1.00 0.00 H new ATOM 0 HA LYS A 27 5.252 -2.990 2.949 1.00 0.00 H new ATOM 0 HB2 LYS A 27 7.326 -3.897 2.070 1.00 0.00 H new ATOM 0 HB3 LYS A 27 6.643 -2.789 0.897 1.00 0.00 H new ATOM 0 HG2 LYS A 27 8.319 -1.213 1.185 1.00 0.00 H new ATOM 0 HG3 LYS A 27 8.637 -1.684 2.843 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.478 -3.939 1.817 1.00 0.00 H new ATOM 0 HD3 LYS A 27 9.519 -3.067 0.297 1.00 0.00 H new ATOM 0 HE2 LYS A 27 10.867 -1.960 2.779 1.00 0.00 H new ATOM 0 HE3 LYS A 27 11.678 -3.125 1.750 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 12.237 -0.866 1.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 11.388 -1.622 -0.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 10.602 -0.493 0.862 1.00 0.00 H new ATOM 360 N CYS A 28 7.001 -3.570 4.830 1.00 0.00 N ATOM 361 CA CYS A 28 7.619 -3.737 6.139 1.00 0.00 C ATOM 362 C CYS A 28 9.121 -3.475 6.069 1.00 0.00 C ATOM 363 O CYS A 28 9.672 -3.240 4.993 1.00 0.00 O ATOM 364 CB CYS A 28 7.360 -5.147 6.673 1.00 0.00 C ATOM 365 SG CYS A 28 7.381 -5.270 8.490 1.00 0.00 S ATOM 0 H CYS A 28 6.763 -4.445 4.362 1.00 0.00 H new ATOM 0 HA CYS A 28 7.173 -3.011 6.819 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.392 -5.490 6.308 1.00 0.00 H new ATOM 0 HB3 CYS A 28 8.112 -5.822 6.265 1.00 0.00 H new ATOM 0 HG CYS A 28 7.645 -4.104 9.001 1.00 0.00 H new ATOM 370 N LEU A 29 9.777 -3.518 7.223 1.00 0.00 N ATOM 371 CA LEU A 29 11.216 -3.286 7.294 1.00 0.00 C ATOM 372 C LEU A 29 11.945 -4.534 7.780 1.00 0.00 C ATOM 373 O LEU A 29 13.045 -4.841 7.321 1.00 0.00 O ATOM 374 CB LEU A 29 11.518 -2.110 8.224 1.00 0.00 C ATOM 375 CG LEU A 29 10.927 -2.199 9.632 1.00 0.00 C ATOM 376 CD1 LEU A 29 11.907 -2.873 10.580 1.00 0.00 C ATOM 377 CD2 LEU A 29 10.555 -0.815 10.142 1.00 0.00 C ATOM 0 H LEU A 29 9.336 -3.711 8.122 1.00 0.00 H new ATOM 0 HA LEU A 29 11.571 -3.048 6.291 1.00 0.00 H new ATOM 0 HB2 LEU A 29 12.600 -2.010 8.311 1.00 0.00 H new ATOM 0 HB3 LEU A 29 11.151 -1.198 7.754 1.00 0.00 H new ATOM 0 HG LEU A 29 10.021 -2.804 9.588 1.00 0.00 H new ATOM 0 HD11 LEU A 29 11.470 -2.928 11.577 1.00 0.00 H new ATOM 0 HD12 LEU A 29 12.124 -3.880 10.223 1.00 0.00 H new ATOM 0 HD13 LEU A 29 12.830 -2.295 10.620 1.00 0.00 H new ATOM 0 HD21 LEU A 29 10.136 -0.897 11.145 1.00 0.00 H new ATOM 0 HD22 LEU A 29 11.445 -0.187 10.171 1.00 0.00 H new ATOM 0 HD23 LEU A 29 9.817 -0.368 9.476 1.00 0.00 H new ATOM 389 N ALA A 30 11.324 -5.252 8.710 1.00 0.00 N ATOM 390 CA ALA A 30 11.912 -6.469 9.255 1.00 0.00 C ATOM 391 C ALA A 30 11.760 -7.635 8.284 1.00 0.00 C ATOM 392 O ALA A 30 12.696 -8.408 8.074 1.00 0.00 O ATOM 393 CB ALA A 30 11.274 -6.809 10.594 1.00 0.00 C ATOM 0 H ALA A 30 10.413 -5.012 9.102 1.00 0.00 H new ATOM 0 HA ALA A 30 12.977 -6.292 9.406 1.00 0.00 H new ATOM 0 HB1 ALA A 30 11.722 -7.720 10.990 1.00 0.00 H new ATOM 0 HB2 ALA A 30 11.439 -5.990 11.294 1.00 0.00 H new ATOM 0 HB3 ALA A 30 10.203 -6.961 10.459 1.00 0.00 H new ATOM 399 N CYS A 31 10.576 -7.757 7.693 1.00 0.00 N ATOM 400 CA CYS A 31 10.301 -8.829 6.744 1.00 0.00 C ATOM 401 C CYS A 31 10.180 -8.281 5.325 1.00 0.00 C ATOM 402 O CYS A 31 10.279 -9.027 4.351 1.00 0.00 O ATOM 403 CB CYS A 31 9.016 -9.563 7.131 1.00 0.00 C ATOM 404 SG CYS A 31 7.502 -8.570 6.929 1.00 0.00 S ATOM 0 H CYS A 31 9.791 -7.126 7.855 1.00 0.00 H new ATOM 0 HA CYS A 31 11.135 -9.530 6.774 1.00 0.00 H new ATOM 0 HB2 CYS A 31 8.929 -10.465 6.525 1.00 0.00 H new ATOM 0 HB3 CYS A 31 9.092 -9.883 8.170 1.00 0.00 H new ATOM 0 HG CYS A 31 7.590 -7.493 7.652 1.00 0.00 H new ATOM 409 N GLU A 32 9.965 -6.974 5.217 1.00 0.00 N ATOM 410 CA GLU A 32 9.830 -6.327 3.917 1.00 0.00 C ATOM 411 C GLU A 32 8.635 -6.890 3.152 1.00 0.00 C ATOM 412 O GLU A 32 8.721 -7.151 1.952 1.00 0.00 O ATOM 413 CB GLU A 32 11.108 -6.510 3.097 1.00 0.00 C ATOM 414 CG GLU A 32 12.351 -5.960 3.775 1.00 0.00 C ATOM 415 CD GLU A 32 13.458 -5.637 2.791 1.00 0.00 C ATOM 416 OE1 GLU A 32 13.394 -4.563 2.157 1.00 0.00 O ATOM 417 OE2 GLU A 32 14.389 -6.458 2.656 1.00 0.00 O ATOM 0 H GLU A 32 9.881 -6.342 6.013 1.00 0.00 H new ATOM 0 HA GLU A 32 9.664 -5.263 4.084 1.00 0.00 H new ATOM 0 HB2 GLU A 32 11.253 -7.572 2.898 1.00 0.00 H new ATOM 0 HB3 GLU A 32 10.984 -6.019 2.132 1.00 0.00 H new ATOM 0 HG2 GLU A 32 12.089 -5.059 4.330 1.00 0.00 H new ATOM 0 HG3 GLU A 32 12.716 -6.687 4.501 1.00 0.00 H new ATOM 424 N SER A 33 7.523 -7.074 3.855 1.00 0.00 N ATOM 425 CA SER A 33 6.312 -7.610 3.243 1.00 0.00 C ATOM 426 C SER A 33 5.388 -6.483 2.790 1.00 0.00 C ATOM 427 O SER A 33 5.661 -5.308 3.031 1.00 0.00 O ATOM 428 CB SER A 33 5.578 -8.521 4.229 1.00 0.00 C ATOM 429 OG SER A 33 6.177 -9.804 4.281 1.00 0.00 O ATOM 0 H SER A 33 7.435 -6.860 4.848 1.00 0.00 H new ATOM 0 HA SER A 33 6.603 -8.192 2.368 1.00 0.00 H new ATOM 0 HB2 SER A 33 5.588 -8.071 5.222 1.00 0.00 H new ATOM 0 HB3 SER A 33 4.533 -8.616 3.933 1.00 0.00 H new ATOM 0 HG SER A 33 6.759 -9.862 5.067 1.00 0.00 H new ATOM 435 N ALA A 34 4.295 -6.852 2.132 1.00 0.00 N ATOM 436 CA ALA A 34 3.329 -5.874 1.646 1.00 0.00 C ATOM 437 C ALA A 34 2.274 -5.572 2.704 1.00 0.00 C ATOM 438 O ALA A 34 1.581 -6.471 3.180 1.00 0.00 O ATOM 439 CB ALA A 34 2.670 -6.373 0.368 1.00 0.00 C ATOM 0 H ALA A 34 4.056 -7.821 1.923 1.00 0.00 H new ATOM 0 HA ALA A 34 3.863 -4.949 1.429 1.00 0.00 H new ATOM 0 HB1 ALA A 34 1.951 -5.633 0.016 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.431 -6.531 -0.396 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.155 -7.313 0.567 1.00 0.00 H new ATOM 445 N LYS A 35 2.157 -4.300 3.069 1.00 0.00 N ATOM 446 CA LYS A 35 1.186 -3.877 4.072 1.00 0.00 C ATOM 447 C LYS A 35 -0.234 -4.221 3.633 1.00 0.00 C ATOM 448 O LYS A 35 -0.601 -4.078 2.466 1.00 0.00 O ATOM 449 CB LYS A 35 1.303 -2.372 4.322 1.00 0.00 C ATOM 450 CG LYS A 35 0.297 -1.843 5.330 1.00 0.00 C ATOM 451 CD LYS A 35 0.234 -0.325 5.311 1.00 0.00 C ATOM 452 CE LYS A 35 -0.913 0.196 6.163 1.00 0.00 C ATOM 453 NZ LYS A 35 -2.237 -0.087 5.544 1.00 0.00 N ATOM 0 H LYS A 35 2.723 -3.543 2.685 1.00 0.00 H new ATOM 0 HA LYS A 35 1.401 -4.411 4.998 1.00 0.00 H new ATOM 0 HB2 LYS A 35 2.310 -2.148 4.674 1.00 0.00 H new ATOM 0 HB3 LYS A 35 1.171 -1.844 3.378 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.689 -2.252 5.110 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.568 -2.184 6.329 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.176 0.084 5.677 1.00 0.00 H new ATOM 0 HD3 LYS A 35 0.113 0.022 4.285 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -0.869 -0.262 7.151 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.801 1.271 6.305 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -2.977 0.439 6.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -2.224 0.208 4.547 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -2.436 -1.106 5.601 1.00 0.00 H new ATOM 467 N PRO A 36 -1.053 -4.685 4.588 1.00 0.00 N ATOM 468 CA PRO A 36 -2.446 -5.057 4.324 1.00 0.00 C ATOM 469 C PRO A 36 -3.323 -3.846 4.023 1.00 0.00 C ATOM 470 O PRO A 36 -3.496 -2.968 4.867 1.00 0.00 O ATOM 471 CB PRO A 36 -2.888 -5.726 5.628 1.00 0.00 C ATOM 472 CG PRO A 36 -2.002 -5.141 6.673 1.00 0.00 C ATOM 473 CD PRO A 36 -0.683 -4.882 6.000 1.00 0.00 C ATOM 0 HA PRO A 36 -2.537 -5.698 3.447 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -3.938 -5.524 5.841 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -2.776 -6.809 5.575 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -2.425 -4.219 7.071 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -1.884 -5.826 7.513 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -0.188 -4.003 6.412 1.00 0.00 H new ATOM 0 HD3 PRO A 36 0.002 -5.721 6.123 1.00 0.00 H new