USER MOD reduce.3.24.130724 H: found=0, std=0, add=337, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 337 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 30 TYR OH : rot 180:sc= 0.0708 USER MOD Set 1.2: A 42 ASN :FLIP amide:sc= -9.18! C(o=-14!,f=-9.1!) USER MOD Single : A 10 SER OG : rot -38:sc= 0.028 USER MOD Single : A 20 LYS NZ :NH3+ 162:sc= 0 (180deg=-0.626) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= -0.288 USER MOD Single : A 33 HIS : no HD1:sc= -1.1 K(o=-1.1,f=-2.2) USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 40:sc= 0.0383 USER MOD Single : A 39 GLN : amide:sc= 0.983 K(o=0.98,f=0) USER MOD Single : A 40 TYR OH : rot 5:sc= 0.196 USER MOD Single : A 48 LYS NZ :NH3+ 136:sc= -0.22 (180deg=-1.49) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 97 N SER A 10 7.454 6.088 -5.697 1.00 0.00 N ATOM 98 CA SER A 10 7.151 7.500 -5.494 1.00 0.00 C ATOM 99 C SER A 10 5.691 7.691 -5.095 1.00 0.00 C ATOM 100 O SER A 10 4.921 6.733 -5.047 1.00 0.00 O ATOM 101 CB SER A 10 7.452 8.296 -6.766 1.00 0.00 C ATOM 102 OG SER A 10 6.620 7.880 -7.836 1.00 0.00 O ATOM 0 HA SER A 10 7.782 7.869 -4.685 1.00 0.00 H new ATOM 0 HB2 SER A 10 7.303 9.359 -6.577 1.00 0.00 H new ATOM 0 HB3 SER A 10 8.498 8.165 -7.042 1.00 0.00 H new ATOM 0 HG SER A 10 6.499 6.908 -7.797 1.00 0.00 H new ATOM 108 N GLU A 11 5.320 8.935 -4.810 1.00 0.00 N ATOM 109 CA GLU A 11 3.952 9.251 -4.414 1.00 0.00 C ATOM 110 C GLU A 11 2.951 8.387 -5.175 1.00 0.00 C ATOM 111 O GLU A 11 2.016 7.839 -4.591 1.00 0.00 O ATOM 112 CB GLU A 11 3.656 10.732 -4.660 1.00 0.00 C ATOM 113 CG GLU A 11 4.157 11.238 -6.002 1.00 0.00 C ATOM 114 CD GLU A 11 3.959 12.731 -6.174 1.00 0.00 C ATOM 115 OE1 GLU A 11 2.796 13.163 -6.319 1.00 0.00 O ATOM 116 OE2 GLU A 11 4.967 13.468 -6.164 1.00 0.00 O ATOM 0 H GLU A 11 5.946 9.739 -4.846 1.00 0.00 H new ATOM 0 HA GLU A 11 3.851 9.040 -3.349 1.00 0.00 H new ATOM 0 HB2 GLU A 11 2.580 10.894 -4.599 1.00 0.00 H new ATOM 0 HB3 GLU A 11 4.113 11.322 -3.865 1.00 0.00 H new ATOM 0 HG2 GLU A 11 5.216 11.002 -6.102 1.00 0.00 H new ATOM 0 HG3 GLU A 11 3.636 10.712 -6.802 1.00 0.00 H new ATOM 123 N LEU A 12 3.155 8.271 -6.483 1.00 0.00 N ATOM 124 CA LEU A 12 2.271 7.474 -7.327 1.00 0.00 C ATOM 125 C LEU A 12 0.850 8.028 -7.303 1.00 0.00 C ATOM 126 O LEU A 12 -0.121 7.272 -7.269 1.00 0.00 O ATOM 127 CB LEU A 12 2.269 6.016 -6.864 1.00 0.00 C ATOM 128 CG LEU A 12 3.559 5.233 -7.111 1.00 0.00 C ATOM 129 CD1 LEU A 12 3.722 4.132 -6.074 1.00 0.00 C ATOM 130 CD2 LEU A 12 3.569 4.649 -8.516 1.00 0.00 C ATOM 0 H LEU A 12 3.924 8.718 -6.982 1.00 0.00 H new ATOM 0 HA LEU A 12 2.644 7.524 -8.350 1.00 0.00 H new ATOM 0 HB2 LEU A 12 2.053 5.995 -5.796 1.00 0.00 H new ATOM 0 HB3 LEU A 12 1.451 5.498 -7.364 1.00 0.00 H new ATOM 0 HG LEU A 12 4.401 5.920 -7.019 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.645 3.585 -6.266 1.00 0.00 H new ATOM 0 HD12 LEU A 12 3.762 4.573 -5.078 1.00 0.00 H new ATOM 0 HD13 LEU A 12 2.876 3.447 -6.134 1.00 0.00 H new ATOM 0 HD21 LEU A 12 4.495 4.095 -8.673 1.00 0.00 H new ATOM 0 HD22 LEU A 12 2.719 3.977 -8.637 1.00 0.00 H new ATOM 0 HD23 LEU A 12 3.500 5.456 -9.246 1.00 0.00 H new ATOM 142 N GLU A 13 0.736 9.353 -7.323 1.00 0.00 N ATOM 143 CA GLU A 13 -0.567 10.007 -7.304 1.00 0.00 C ATOM 144 C GLU A 13 -1.309 9.706 -6.005 1.00 0.00 C ATOM 145 O GLU A 13 -2.441 9.222 -6.021 1.00 0.00 O ATOM 146 CB GLU A 13 -1.407 9.554 -8.501 1.00 0.00 C ATOM 147 CG GLU A 13 -1.221 10.419 -9.736 1.00 0.00 C ATOM 148 CD GLU A 13 -2.422 10.378 -10.662 1.00 0.00 C ATOM 149 OE1 GLU A 13 -2.758 9.280 -11.150 1.00 0.00 O ATOM 150 OE2 GLU A 13 -3.025 11.446 -10.898 1.00 0.00 O ATOM 0 H GLU A 13 1.529 9.993 -7.352 1.00 0.00 H new ATOM 0 HA GLU A 13 -0.406 11.083 -7.368 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -1.149 8.524 -8.747 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -2.460 9.560 -8.219 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -1.038 11.449 -9.430 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -0.336 10.086 -10.279 1.00 0.00 H new ATOM 157 N LEU A 14 -0.662 9.995 -4.881 1.00 0.00 N ATOM 158 CA LEU A 14 -1.259 9.755 -3.572 1.00 0.00 C ATOM 159 C LEU A 14 -2.654 10.367 -3.489 1.00 0.00 C ATOM 160 O LEU A 14 -2.970 11.348 -4.163 1.00 0.00 O ATOM 161 CB LEU A 14 -0.370 10.335 -2.470 1.00 0.00 C ATOM 162 CG LEU A 14 1.078 9.845 -2.450 1.00 0.00 C ATOM 163 CD1 LEU A 14 2.000 10.926 -1.907 1.00 0.00 C ATOM 164 CD2 LEU A 14 1.199 8.574 -1.622 1.00 0.00 C ATOM 0 H LEU A 14 0.276 10.396 -4.850 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.346 8.678 -3.432 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.364 11.420 -2.569 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.824 10.105 -1.506 1.00 0.00 H new ATOM 0 HG LEU A 14 1.379 9.619 -3.473 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.026 10.559 -1.900 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.935 11.811 -2.540 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.700 11.184 -0.891 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.236 8.239 -1.619 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.879 8.774 -0.599 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.568 7.797 -2.054 1.00 0.00 H new ATOM 176 N PRO A 15 -3.510 9.776 -2.642 1.00 0.00 N ATOM 177 CA PRO A 15 -4.885 10.248 -2.449 1.00 0.00 C ATOM 178 C PRO A 15 -4.941 11.589 -1.726 1.00 0.00 C ATOM 179 O PRO A 15 -4.911 12.646 -2.356 1.00 0.00 O ATOM 180 CB PRO A 15 -5.519 9.151 -1.591 1.00 0.00 C ATOM 181 CG PRO A 15 -4.375 8.525 -0.870 1.00 0.00 C ATOM 182 CD PRO A 15 -3.202 8.603 -1.807 1.00 0.00 C ATOM 0 HA PRO A 15 -5.396 10.415 -3.397 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -6.247 9.565 -0.894 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -6.046 8.422 -2.207 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -4.166 9.051 0.061 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -4.598 7.490 -0.609 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -2.264 8.730 -1.267 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -3.105 7.698 -2.406 1.00 0.00 H new ATOM 190 N ALA A 16 -5.023 11.539 -0.400 1.00 0.00 N ATOM 191 CA ALA A 16 -5.081 12.750 0.408 1.00 0.00 C ATOM 192 C ALA A 16 -4.379 12.551 1.747 1.00 0.00 C ATOM 193 O ALA A 16 -4.562 11.531 2.410 1.00 0.00 O ATOM 194 CB ALA A 16 -6.527 13.170 0.626 1.00 0.00 C ATOM 0 H ALA A 16 -5.051 10.672 0.137 1.00 0.00 H new ATOM 0 HA ALA A 16 -4.561 13.542 -0.131 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -6.555 14.076 1.231 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -6.999 13.362 -0.337 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -7.064 12.373 1.141 1.00 0.00 H new ATOM 200 N GLY A 17 -3.572 13.533 2.138 1.00 0.00 N ATOM 201 CA GLY A 17 -2.853 13.445 3.396 1.00 0.00 C ATOM 202 C GLY A 17 -1.572 12.642 3.277 1.00 0.00 C ATOM 203 O GLY A 17 -1.164 11.969 4.223 1.00 0.00 O ATOM 0 H GLY A 17 -3.403 14.387 1.607 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -2.617 14.450 3.747 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -3.496 12.988 4.147 1.00 0.00 H new ATOM 207 N TRP A 18 -0.939 12.712 2.112 1.00 0.00 N ATOM 208 CA TRP A 18 0.302 11.984 1.872 1.00 0.00 C ATOM 209 C TRP A 18 1.419 12.935 1.456 1.00 0.00 C ATOM 210 O TRP A 18 1.209 13.835 0.643 1.00 0.00 O ATOM 211 CB TRP A 18 0.094 10.920 0.794 1.00 0.00 C ATOM 212 CG TRP A 18 -0.780 9.787 1.239 1.00 0.00 C ATOM 213 CD1 TRP A 18 -2.122 9.652 1.022 1.00 0.00 C ATOM 214 CD2 TRP A 18 -0.374 8.630 1.979 1.00 0.00 C ATOM 215 NE1 TRP A 18 -2.574 8.482 1.583 1.00 0.00 N ATOM 216 CE2 TRP A 18 -1.521 7.836 2.175 1.00 0.00 C ATOM 217 CE3 TRP A 18 0.848 8.187 2.493 1.00 0.00 C ATOM 218 CZ2 TRP A 18 -1.480 6.627 2.863 1.00 0.00 C ATOM 219 CZ3 TRP A 18 0.887 6.987 3.177 1.00 0.00 C ATOM 220 CH2 TRP A 18 -0.271 6.217 3.356 1.00 0.00 C ATOM 0 H TRP A 18 -1.264 13.265 1.319 1.00 0.00 H new ATOM 0 HA TRP A 18 0.593 11.496 2.802 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -0.348 11.386 -0.086 1.00 0.00 H new ATOM 0 HB3 TRP A 18 1.064 10.524 0.492 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -2.737 10.361 0.488 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -3.538 8.148 1.562 1.00 0.00 H new ATOM 0 HE3 TRP A 18 1.746 8.772 2.358 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -2.371 6.033 3.003 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 1.825 6.636 3.581 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -0.208 5.282 3.893 1.00 0.00 H new ATOM 231 N GLU A 19 2.606 12.729 2.018 1.00 0.00 N ATOM 232 CA GLU A 19 3.755 13.570 1.704 1.00 0.00 C ATOM 233 C GLU A 19 5.008 12.724 1.494 1.00 0.00 C ATOM 234 O GLU A 19 5.502 12.084 2.423 1.00 0.00 O ATOM 235 CB GLU A 19 3.994 14.585 2.824 1.00 0.00 C ATOM 236 CG GLU A 19 4.663 15.865 2.353 1.00 0.00 C ATOM 237 CD GLU A 19 4.800 16.893 3.460 1.00 0.00 C ATOM 238 OE1 GLU A 19 5.238 16.517 4.567 1.00 0.00 O ATOM 239 OE2 GLU A 19 4.469 18.073 3.219 1.00 0.00 O ATOM 0 H GLU A 19 2.797 11.988 2.692 1.00 0.00 H new ATOM 0 HA GLU A 19 3.539 14.104 0.779 1.00 0.00 H new ATOM 0 HB2 GLU A 19 3.039 14.833 3.288 1.00 0.00 H new ATOM 0 HB3 GLU A 19 4.612 14.124 3.595 1.00 0.00 H new ATOM 0 HG2 GLU A 19 5.651 15.630 1.956 1.00 0.00 H new ATOM 0 HG3 GLU A 19 4.084 16.293 1.534 1.00 0.00 H new ATOM 246 N LYS A 20 5.516 12.724 0.266 1.00 0.00 N ATOM 247 CA LYS A 20 6.710 11.958 -0.068 1.00 0.00 C ATOM 248 C LYS A 20 7.970 12.684 0.393 1.00 0.00 C ATOM 249 O LYS A 20 8.320 13.738 -0.140 1.00 0.00 O ATOM 250 CB LYS A 20 6.776 11.710 -1.577 1.00 0.00 C ATOM 251 CG LYS A 20 8.069 11.054 -2.030 1.00 0.00 C ATOM 252 CD LYS A 20 8.046 10.742 -3.517 1.00 0.00 C ATOM 253 CE LYS A 20 9.444 10.770 -4.114 1.00 0.00 C ATOM 254 NZ LYS A 20 9.825 12.134 -4.572 1.00 0.00 N ATOM 0 H LYS A 20 5.119 13.247 -0.515 1.00 0.00 H new ATOM 0 HA LYS A 20 6.653 11.001 0.450 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.937 11.080 -1.870 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.658 12.660 -2.098 1.00 0.00 H new ATOM 0 HG2 LYS A 20 8.909 11.713 -1.809 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.228 10.134 -1.467 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.601 9.760 -3.677 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.415 11.466 -4.032 1.00 0.00 H new ATOM 0 HE2 LYS A 20 10.163 10.422 -3.372 1.00 0.00 H new ATOM 0 HE3 LYS A 20 9.494 10.078 -4.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 10.858 12.187 -4.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.367 12.335 -5.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.517 12.835 -3.868 1.00 0.00 H new ATOM 268 N ILE A 21 8.645 12.115 1.385 1.00 0.00 N ATOM 269 CA ILE A 21 9.867 12.707 1.916 1.00 0.00 C ATOM 270 C ILE A 21 11.097 11.924 1.469 1.00 0.00 C ATOM 271 O ILE A 21 11.236 10.741 1.777 1.00 0.00 O ATOM 272 CB ILE A 21 9.841 12.768 3.455 1.00 0.00 C ATOM 273 CG1 ILE A 21 8.903 13.880 3.927 1.00 0.00 C ATOM 274 CG2 ILE A 21 11.245 12.984 4.000 1.00 0.00 C ATOM 275 CD1 ILE A 21 7.437 13.534 3.789 1.00 0.00 C ATOM 0 H ILE A 21 8.367 11.244 1.838 1.00 0.00 H new ATOM 0 HA ILE A 21 9.923 13.722 1.522 1.00 0.00 H new ATOM 0 HB ILE A 21 9.467 11.818 3.836 1.00 0.00 H new ATOM 0 HG12 ILE A 21 9.118 14.106 4.971 1.00 0.00 H new ATOM 0 HG13 ILE A 21 9.110 14.785 3.356 1.00 0.00 H new ATOM 0 HG21 ILE A 21 11.210 13.025 5.089 1.00 0.00 H new ATOM 0 HG22 ILE A 21 11.887 12.160 3.688 1.00 0.00 H new ATOM 0 HG23 ILE A 21 11.645 13.922 3.614 1.00 0.00 H new ATOM 0 HD11 ILE A 21 6.831 14.368 4.143 1.00 0.00 H new ATOM 0 HD12 ILE A 21 7.207 13.337 2.742 1.00 0.00 H new ATOM 0 HD13 ILE A 21 7.215 12.647 4.383 1.00 0.00 H new ATOM 287 N GLU A 22 11.987 12.594 0.745 1.00 0.00 N ATOM 288 CA GLU A 22 13.207 11.960 0.257 1.00 0.00 C ATOM 289 C GLU A 22 14.396 12.312 1.147 1.00 0.00 C ATOM 290 O GLU A 22 14.765 13.479 1.275 1.00 0.00 O ATOM 291 CB GLU A 22 13.490 12.389 -1.184 1.00 0.00 C ATOM 292 CG GLU A 22 12.284 12.273 -2.102 1.00 0.00 C ATOM 293 CD GLU A 22 11.456 13.543 -2.140 1.00 0.00 C ATOM 294 OE1 GLU A 22 10.696 13.784 -1.179 1.00 0.00 O ATOM 295 OE2 GLU A 22 11.568 14.295 -3.131 1.00 0.00 O ATOM 0 H GLU A 22 11.887 13.575 0.483 1.00 0.00 H new ATOM 0 HA GLU A 22 13.061 10.880 0.285 1.00 0.00 H new ATOM 0 HB2 GLU A 22 13.839 13.422 -1.185 1.00 0.00 H new ATOM 0 HB3 GLU A 22 14.300 11.779 -1.583 1.00 0.00 H new ATOM 0 HG2 GLU A 22 12.621 12.033 -3.110 1.00 0.00 H new ATOM 0 HG3 GLU A 22 11.658 11.445 -1.770 1.00 0.00 H new ATOM 302 N ASP A 23 14.990 11.294 1.759 1.00 0.00 N ATOM 303 CA ASP A 23 16.138 11.494 2.636 1.00 0.00 C ATOM 304 C ASP A 23 17.344 10.701 2.142 1.00 0.00 C ATOM 305 O ASP A 23 17.217 9.601 1.603 1.00 0.00 O ATOM 306 CB ASP A 23 15.791 11.080 4.067 1.00 0.00 C ATOM 307 CG ASP A 23 15.237 12.230 4.884 1.00 0.00 C ATOM 308 OD1 ASP A 23 14.415 12.999 4.343 1.00 0.00 O ATOM 309 OD2 ASP A 23 15.626 12.362 6.064 1.00 0.00 O ATOM 0 H ASP A 23 14.696 10.322 1.664 1.00 0.00 H new ATOM 0 HA ASP A 23 16.393 12.554 2.624 1.00 0.00 H new ATOM 0 HB2 ASP A 23 15.060 10.271 4.041 1.00 0.00 H new ATOM 0 HB3 ASP A 23 16.683 10.688 4.555 1.00 0.00 H new ATOM 314 N PRO A 24 18.544 11.270 2.330 1.00 0.00 N ATOM 315 CA PRO A 24 19.796 10.634 1.910 1.00 0.00 C ATOM 316 C PRO A 24 20.136 9.411 2.754 1.00 0.00 C ATOM 317 O PRO A 24 20.717 8.444 2.259 1.00 0.00 O ATOM 318 CB PRO A 24 20.840 11.734 2.118 1.00 0.00 C ATOM 319 CG PRO A 24 20.260 12.612 3.172 1.00 0.00 C ATOM 320 CD PRO A 24 18.771 12.579 2.966 1.00 0.00 C ATOM 0 HA PRO A 24 19.743 10.266 0.885 1.00 0.00 H new ATOM 0 HB2 PRO A 24 21.797 11.317 2.432 1.00 0.00 H new ATOM 0 HB3 PRO A 24 21.021 12.288 1.197 1.00 0.00 H new ATOM 0 HG2 PRO A 24 20.524 12.254 4.167 1.00 0.00 H new ATOM 0 HG3 PRO A 24 20.643 13.629 3.087 1.00 0.00 H new ATOM 0 HD2 PRO A 24 18.233 12.666 3.910 1.00 0.00 H new ATOM 0 HD3 PRO A 24 18.435 13.398 2.331 1.00 0.00 H new ATOM 328 N VAL A 25 19.771 9.458 4.031 1.00 0.00 N ATOM 329 CA VAL A 25 20.036 8.352 4.944 1.00 0.00 C ATOM 330 C VAL A 25 18.777 7.528 5.189 1.00 0.00 C ATOM 331 O VAL A 25 18.810 6.298 5.147 1.00 0.00 O ATOM 332 CB VAL A 25 20.576 8.857 6.295 1.00 0.00 C ATOM 333 CG1 VAL A 25 20.925 7.687 7.202 1.00 0.00 C ATOM 334 CG2 VAL A 25 21.785 9.756 6.082 1.00 0.00 C ATOM 0 H VAL A 25 19.291 10.250 4.457 1.00 0.00 H new ATOM 0 HA VAL A 25 20.791 7.725 4.470 1.00 0.00 H new ATOM 0 HB VAL A 25 19.797 9.443 6.782 1.00 0.00 H new ATOM 0 HG11 VAL A 25 21.305 8.064 8.152 1.00 0.00 H new ATOM 0 HG12 VAL A 25 20.033 7.086 7.380 1.00 0.00 H new ATOM 0 HG13 VAL A 25 21.688 7.071 6.725 1.00 0.00 H new ATOM 0 HG21 VAL A 25 22.154 10.104 7.047 1.00 0.00 H new ATOM 0 HG22 VAL A 25 22.570 9.196 5.574 1.00 0.00 H new ATOM 0 HG23 VAL A 25 21.498 10.613 5.473 1.00 0.00 H new ATOM 344 N TYR A 26 17.668 8.214 5.443 1.00 0.00 N ATOM 345 CA TYR A 26 16.397 7.545 5.696 1.00 0.00 C ATOM 346 C TYR A 26 15.775 7.046 4.396 1.00 0.00 C ATOM 347 O TYR A 26 15.077 6.033 4.377 1.00 0.00 O ATOM 348 CB TYR A 26 15.430 8.494 6.406 1.00 0.00 C ATOM 349 CG TYR A 26 15.939 8.990 7.741 1.00 0.00 C ATOM 350 CD1 TYR A 26 16.920 9.971 7.812 1.00 0.00 C ATOM 351 CD2 TYR A 26 15.437 8.478 8.931 1.00 0.00 C ATOM 352 CE1 TYR A 26 17.389 10.426 9.029 1.00 0.00 C ATOM 353 CE2 TYR A 26 15.898 8.929 10.153 1.00 0.00 C ATOM 354 CZ TYR A 26 16.874 9.902 10.197 1.00 0.00 C ATOM 355 OH TYR A 26 17.337 10.355 11.411 1.00 0.00 O ATOM 0 H TYR A 26 17.623 9.232 5.479 1.00 0.00 H new ATOM 0 HA TYR A 26 16.590 6.686 6.338 1.00 0.00 H new ATOM 0 HB2 TYR A 26 15.235 9.350 5.760 1.00 0.00 H new ATOM 0 HB3 TYR A 26 14.478 7.984 6.556 1.00 0.00 H new ATOM 0 HD1 TYR A 26 17.323 10.385 6.900 1.00 0.00 H new ATOM 0 HD2 TYR A 26 14.674 7.715 8.900 1.00 0.00 H new ATOM 0 HE1 TYR A 26 18.154 11.187 9.066 1.00 0.00 H new ATOM 0 HE2 TYR A 26 15.496 8.522 11.069 1.00 0.00 H new ATOM 0 HH TYR A 26 16.871 9.886 12.134 1.00 0.00 H new ATOM 365 N GLY A 27 16.035 7.766 3.309 1.00 0.00 N ATOM 366 CA GLY A 27 15.494 7.382 2.018 1.00 0.00 C ATOM 367 C GLY A 27 14.137 8.001 1.750 1.00 0.00 C ATOM 368 O GLY A 27 13.678 8.858 2.507 1.00 0.00 O ATOM 0 H GLY A 27 16.610 8.608 3.299 1.00 0.00 H new ATOM 0 HA2 GLY A 27 16.188 7.682 1.233 1.00 0.00 H new ATOM 0 HA3 GLY A 27 15.410 6.296 1.971 1.00 0.00 H new ATOM 372 N ILE A 28 13.493 7.569 0.671 1.00 0.00 N ATOM 373 CA ILE A 28 12.181 8.087 0.306 1.00 0.00 C ATOM 374 C ILE A 28 11.073 7.357 1.057 1.00 0.00 C ATOM 375 O ILE A 28 10.890 6.150 0.895 1.00 0.00 O ATOM 376 CB ILE A 28 11.928 7.963 -1.208 1.00 0.00 C ATOM 377 CG1 ILE A 28 12.968 8.768 -1.989 1.00 0.00 C ATOM 378 CG2 ILE A 28 10.521 8.432 -1.550 1.00 0.00 C ATOM 379 CD1 ILE A 28 12.920 8.530 -3.482 1.00 0.00 C ATOM 0 H ILE A 28 13.859 6.861 0.034 1.00 0.00 H new ATOM 0 HA ILE A 28 12.170 9.141 0.583 1.00 0.00 H new ATOM 0 HB ILE A 28 12.020 6.915 -1.492 1.00 0.00 H new ATOM 0 HG12 ILE A 28 12.816 9.829 -1.793 1.00 0.00 H new ATOM 0 HG13 ILE A 28 13.962 8.516 -1.621 1.00 0.00 H new ATOM 0 HG21 ILE A 28 10.357 8.338 -2.624 1.00 0.00 H new ATOM 0 HG22 ILE A 28 9.794 7.819 -1.017 1.00 0.00 H new ATOM 0 HG23 ILE A 28 10.403 9.475 -1.255 1.00 0.00 H new ATOM 0 HD11 ILE A 28 13.685 9.133 -3.971 1.00 0.00 H new ATOM 0 HD12 ILE A 28 13.102 7.475 -3.688 1.00 0.00 H new ATOM 0 HD13 ILE A 28 11.938 8.810 -3.864 1.00 0.00 H new ATOM 391 N TYR A 29 10.335 8.097 1.878 1.00 0.00 N ATOM 392 CA TYR A 29 9.245 7.520 2.655 1.00 0.00 C ATOM 393 C TYR A 29 8.061 8.479 2.729 1.00 0.00 C ATOM 394 O TYR A 29 8.237 9.696 2.791 1.00 0.00 O ATOM 395 CB TYR A 29 9.724 7.173 4.066 1.00 0.00 C ATOM 396 CG TYR A 29 10.206 8.371 4.852 1.00 0.00 C ATOM 397 CD1 TYR A 29 9.316 9.161 5.570 1.00 0.00 C ATOM 398 CD2 TYR A 29 11.553 8.712 4.879 1.00 0.00 C ATOM 399 CE1 TYR A 29 9.753 10.256 6.289 1.00 0.00 C ATOM 400 CE2 TYR A 29 11.999 9.805 5.597 1.00 0.00 C ATOM 401 CZ TYR A 29 11.095 10.574 6.300 1.00 0.00 C ATOM 402 OH TYR A 29 11.534 11.664 7.016 1.00 0.00 O ATOM 0 H TYR A 29 10.472 9.097 2.022 1.00 0.00 H new ATOM 0 HA TYR A 29 8.920 6.608 2.155 1.00 0.00 H new ATOM 0 HB2 TYR A 29 8.909 6.695 4.610 1.00 0.00 H new ATOM 0 HB3 TYR A 29 10.532 6.444 3.998 1.00 0.00 H new ATOM 0 HD1 TYR A 29 8.265 8.914 5.566 1.00 0.00 H new ATOM 0 HD2 TYR A 29 12.263 8.112 4.329 1.00 0.00 H new ATOM 0 HE1 TYR A 29 9.047 10.860 6.840 1.00 0.00 H new ATOM 0 HE2 TYR A 29 13.049 10.056 5.608 1.00 0.00 H new ATOM 0 HH TYR A 29 12.506 11.749 6.920 1.00 0.00 H new ATOM 412 N TYR A 30 6.855 7.922 2.722 1.00 0.00 N ATOM 413 CA TYR A 30 5.641 8.727 2.786 1.00 0.00 C ATOM 414 C TYR A 30 5.161 8.875 4.227 1.00 0.00 C ATOM 415 O TYR A 30 5.076 7.896 4.969 1.00 0.00 O ATOM 416 CB TYR A 30 4.540 8.096 1.932 1.00 0.00 C ATOM 417 CG TYR A 30 5.044 7.504 0.636 1.00 0.00 C ATOM 418 CD1 TYR A 30 5.422 8.320 -0.423 1.00 0.00 C ATOM 419 CD2 TYR A 30 5.143 6.128 0.470 1.00 0.00 C ATOM 420 CE1 TYR A 30 5.882 7.782 -1.610 1.00 0.00 C ATOM 421 CE2 TYR A 30 5.604 5.582 -0.712 1.00 0.00 C ATOM 422 CZ TYR A 30 5.971 6.413 -1.749 1.00 0.00 C ATOM 423 OH TYR A 30 6.430 5.874 -2.929 1.00 0.00 O ATOM 0 H TYR A 30 6.692 6.916 2.673 1.00 0.00 H new ATOM 0 HA TYR A 30 5.871 9.718 2.395 1.00 0.00 H new ATOM 0 HB2 TYR A 30 4.046 7.315 2.510 1.00 0.00 H new ATOM 0 HB3 TYR A 30 3.787 8.852 1.708 1.00 0.00 H new ATOM 0 HD1 TYR A 30 5.355 9.393 -0.317 1.00 0.00 H new ATOM 0 HD2 TYR A 30 4.854 5.474 1.279 1.00 0.00 H new ATOM 0 HE1 TYR A 30 6.170 8.430 -2.424 1.00 0.00 H new ATOM 0 HE2 TYR A 30 5.677 4.510 -0.823 1.00 0.00 H new ATOM 0 HH TYR A 30 6.432 4.896 -2.863 1.00 0.00 H new ATOM 433 N VAL A 31 4.848 10.107 4.616 1.00 0.00 N ATOM 434 CA VAL A 31 4.375 10.385 5.967 1.00 0.00 C ATOM 435 C VAL A 31 2.864 10.586 5.989 1.00 0.00 C ATOM 436 O VAL A 31 2.310 11.301 5.154 1.00 0.00 O ATOM 437 CB VAL A 31 5.057 11.635 6.554 1.00 0.00 C ATOM 438 CG1 VAL A 31 4.373 12.900 6.058 1.00 0.00 C ATOM 439 CG2 VAL A 31 5.052 11.578 8.074 1.00 0.00 C ATOM 0 H VAL A 31 4.913 10.928 4.015 1.00 0.00 H new ATOM 0 HA VAL A 31 4.633 9.519 6.577 1.00 0.00 H new ATOM 0 HB VAL A 31 6.093 11.655 6.216 1.00 0.00 H new ATOM 0 HG11 VAL A 31 4.869 13.772 6.483 1.00 0.00 H new ATOM 0 HG12 VAL A 31 4.432 12.943 4.970 1.00 0.00 H new ATOM 0 HG13 VAL A 31 3.327 12.892 6.364 1.00 0.00 H new ATOM 0 HG21 VAL A 31 5.538 12.469 8.473 1.00 0.00 H new ATOM 0 HG22 VAL A 31 4.024 11.534 8.433 1.00 0.00 H new ATOM 0 HG23 VAL A 31 5.591 10.691 8.407 1.00 0.00 H new ATOM 449 N ASP A 32 2.202 9.951 6.950 1.00 0.00 N ATOM 450 CA ASP A 32 0.754 10.061 7.083 1.00 0.00 C ATOM 451 C ASP A 32 0.382 11.130 8.106 1.00 0.00 C ATOM 452 O ASP A 32 0.519 10.925 9.312 1.00 0.00 O ATOM 453 CB ASP A 32 0.154 8.715 7.492 1.00 0.00 C ATOM 454 CG ASP A 32 0.702 7.564 6.672 1.00 0.00 C ATOM 455 OD1 ASP A 32 1.940 7.462 6.547 1.00 0.00 O ATOM 456 OD2 ASP A 32 -0.107 6.765 6.155 1.00 0.00 O ATOM 0 H ASP A 32 2.645 9.354 7.649 1.00 0.00 H new ATOM 0 HA ASP A 32 0.346 10.352 6.115 1.00 0.00 H new ATOM 0 HB2 ASP A 32 0.358 8.535 8.547 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -0.929 8.754 7.379 1.00 0.00 H new ATOM 461 N HIS A 33 -0.089 12.272 7.616 1.00 0.00 N ATOM 462 CA HIS A 33 -0.481 13.374 8.488 1.00 0.00 C ATOM 463 C HIS A 33 -1.886 13.157 9.040 1.00 0.00 C ATOM 464 O HIS A 33 -2.514 14.086 9.549 1.00 0.00 O ATOM 465 CB HIS A 33 -0.418 14.700 7.728 1.00 0.00 C ATOM 466 CG HIS A 33 0.956 15.049 7.246 1.00 0.00 C ATOM 467 ND1 HIS A 33 2.040 15.180 8.089 1.00 0.00 N ATOM 468 CD2 HIS A 33 1.421 15.293 5.998 1.00 0.00 C ATOM 469 CE1 HIS A 33 3.111 15.491 7.381 1.00 0.00 C ATOM 470 NE2 HIS A 33 2.762 15.565 6.109 1.00 0.00 N ATOM 0 H HIS A 33 -0.209 12.459 6.620 1.00 0.00 H new ATOM 0 HA HIS A 33 0.217 13.409 9.324 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -1.093 14.652 6.873 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -0.781 15.498 8.376 1.00 0.00 H new ATOM 0 HD2 HIS A 33 0.844 15.277 5.085 1.00 0.00 H new ATOM 0 HE1 HIS A 33 4.103 15.657 7.775 1.00 0.00 H new ATOM 0 HE2 HIS A 33 3.388 15.788 5.335 1.00 0.00 H new ATOM 478 N ILE A 34 -2.374 11.926 8.935 1.00 0.00 N ATOM 479 CA ILE A 34 -3.705 11.588 9.424 1.00 0.00 C ATOM 480 C ILE A 34 -3.632 10.567 10.555 1.00 0.00 C ATOM 481 O ILE A 34 -4.458 10.577 11.467 1.00 0.00 O ATOM 482 CB ILE A 34 -4.593 11.026 8.297 1.00 0.00 C ATOM 483 CG1 ILE A 34 -4.596 11.977 7.099 1.00 0.00 C ATOM 484 CG2 ILE A 34 -6.010 10.799 8.803 1.00 0.00 C ATOM 485 CD1 ILE A 34 -3.344 11.889 6.255 1.00 0.00 C ATOM 0 H ILE A 34 -1.868 11.146 8.516 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.148 12.511 9.798 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.185 10.068 7.976 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.462 11.758 6.474 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.712 13.000 7.458 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -6.625 10.402 7.996 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -5.992 10.088 9.629 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.429 11.744 9.147 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.415 12.591 5.424 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -2.476 12.137 6.865 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.237 10.876 5.867 1.00 0.00 H new ATOM 497 N ASN A 35 -2.637 9.689 10.489 1.00 0.00 N ATOM 498 CA ASN A 35 -2.455 8.662 11.508 1.00 0.00 C ATOM 499 C ASN A 35 -1.064 8.752 12.129 1.00 0.00 C ATOM 500 O ASN A 35 -0.602 7.816 12.781 1.00 0.00 O ATOM 501 CB ASN A 35 -2.667 7.272 10.905 1.00 0.00 C ATOM 502 CG ASN A 35 -4.111 6.816 10.998 1.00 0.00 C ATOM 503 OD1 ASN A 35 -4.457 5.979 11.831 1.00 0.00 O ATOM 504 ND2 ASN A 35 -4.961 7.368 10.139 1.00 0.00 N ATOM 0 H ASN A 35 -1.944 9.668 9.741 1.00 0.00 H new ATOM 0 HA ASN A 35 -3.195 8.828 12.291 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -2.358 7.281 9.860 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -2.028 6.554 11.420 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -5.945 7.102 10.153 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -4.629 8.058 9.465 1.00 0.00 H new ATOM 511 N ARG A 36 -0.402 9.886 11.921 1.00 0.00 N ATOM 512 CA ARG A 36 0.936 10.098 12.460 1.00 0.00 C ATOM 513 C ARG A 36 1.782 8.835 12.328 1.00 0.00 C ATOM 514 O ARG A 36 2.367 8.362 13.302 1.00 0.00 O ATOM 515 CB ARG A 36 0.857 10.521 13.928 1.00 0.00 C ATOM 516 CG ARG A 36 -0.106 11.670 14.180 1.00 0.00 C ATOM 517 CD ARG A 36 -1.510 11.165 14.474 1.00 0.00 C ATOM 518 NE ARG A 36 -1.685 10.826 15.884 1.00 0.00 N ATOM 519 CZ ARG A 36 -1.632 11.719 16.867 1.00 0.00 C ATOM 520 NH1 ARG A 36 -1.411 12.997 16.594 1.00 0.00 N ATOM 521 NH2 ARG A 36 -1.801 11.333 18.125 1.00 0.00 N ATOM 0 H ARG A 36 -0.770 10.671 11.384 1.00 0.00 H new ATOM 0 HA ARG A 36 1.410 10.894 11.885 1.00 0.00 H new ATOM 0 HB2 ARG A 36 0.552 9.664 14.528 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.851 10.810 14.268 1.00 0.00 H new ATOM 0 HG2 ARG A 36 0.250 12.267 15.019 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -0.129 12.325 13.309 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -2.236 11.927 14.191 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -1.715 10.287 13.862 1.00 0.00 H new ATOM 0 HE ARG A 36 -1.857 9.851 16.128 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -1.281 13.297 15.628 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -1.371 13.680 17.350 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -1.972 10.350 18.338 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -1.760 12.019 18.879 1.00 0.00 H new ATOM 535 N LYS A 37 1.843 8.294 11.116 1.00 0.00 N ATOM 536 CA LYS A 37 2.617 7.086 10.855 1.00 0.00 C ATOM 537 C LYS A 37 3.373 7.200 9.535 1.00 0.00 C ATOM 538 O LYS A 37 3.009 7.991 8.664 1.00 0.00 O ATOM 539 CB LYS A 37 1.698 5.863 10.825 1.00 0.00 C ATOM 540 CG LYS A 37 0.862 5.761 9.562 1.00 0.00 C ATOM 541 CD LYS A 37 -0.173 4.653 9.666 1.00 0.00 C ATOM 542 CE LYS A 37 -1.290 4.836 8.650 1.00 0.00 C ATOM 543 NZ LYS A 37 -2.540 4.144 9.069 1.00 0.00 N ATOM 0 H LYS A 37 1.365 8.673 10.298 1.00 0.00 H new ATOM 0 HA LYS A 37 3.342 6.968 11.660 1.00 0.00 H new ATOM 0 HB2 LYS A 37 2.303 4.962 10.924 1.00 0.00 H new ATOM 0 HB3 LYS A 37 1.034 5.897 11.689 1.00 0.00 H new ATOM 0 HG2 LYS A 37 0.361 6.712 9.378 1.00 0.00 H new ATOM 0 HG3 LYS A 37 1.513 5.573 8.708 1.00 0.00 H new ATOM 0 HD2 LYS A 37 0.309 3.688 9.509 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -0.593 4.639 10.672 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -1.490 5.899 8.518 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -0.968 4.450 7.683 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -3.277 4.293 8.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -2.356 3.125 9.170 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -2.862 4.530 9.980 1.00 0.00 H new ATOM 557 N THR A 38 4.427 6.402 9.391 1.00 0.00 N ATOM 558 CA THR A 38 5.234 6.413 8.177 1.00 0.00 C ATOM 559 C THR A 38 5.662 5.002 7.789 1.00 0.00 C ATOM 560 O THR A 38 6.188 4.255 8.614 1.00 0.00 O ATOM 561 CB THR A 38 6.489 7.290 8.344 1.00 0.00 C ATOM 562 OG1 THR A 38 7.145 6.977 9.578 1.00 0.00 O ATOM 563 CG2 THR A 38 6.124 8.767 8.318 1.00 0.00 C ATOM 0 H THR A 38 4.741 5.740 10.100 1.00 0.00 H new ATOM 0 HA THR A 38 4.610 6.831 7.387 1.00 0.00 H new ATOM 0 HB THR A 38 7.163 7.084 7.513 1.00 0.00 H new ATOM 0 HG1 THR A 38 7.119 6.009 9.726 1.00 0.00 H new ATOM 0 HG21 THR A 38 7.026 9.367 8.438 1.00 0.00 H new ATOM 0 HG22 THR A 38 5.651 9.008 7.366 1.00 0.00 H new ATOM 0 HG23 THR A 38 5.433 8.985 9.132 1.00 0.00 H new ATOM 571 N GLN A 39 5.433 4.645 6.529 1.00 0.00 N ATOM 572 CA GLN A 39 5.796 3.323 6.033 1.00 0.00 C ATOM 573 C GLN A 39 6.511 3.423 4.690 1.00 0.00 C ATOM 574 O GLN A 39 6.570 4.493 4.085 1.00 0.00 O ATOM 575 CB GLN A 39 4.550 2.446 5.897 1.00 0.00 C ATOM 576 CG GLN A 39 3.451 3.077 5.056 1.00 0.00 C ATOM 577 CD GLN A 39 2.189 2.238 5.021 1.00 0.00 C ATOM 578 OE1 GLN A 39 1.439 2.183 5.996 1.00 0.00 O ATOM 579 NE2 GLN A 39 1.947 1.580 3.893 1.00 0.00 N ATOM 0 H GLN A 39 4.998 5.252 5.834 1.00 0.00 H new ATOM 0 HA GLN A 39 6.476 2.867 6.753 1.00 0.00 H new ATOM 0 HB2 GLN A 39 4.834 1.492 5.453 1.00 0.00 H new ATOM 0 HB3 GLN A 39 4.157 2.230 6.891 1.00 0.00 H new ATOM 0 HG2 GLN A 39 3.216 4.064 5.454 1.00 0.00 H new ATOM 0 HG3 GLN A 39 3.815 3.222 4.039 1.00 0.00 H new ATOM 0 HE21 GLN A 39 2.596 1.655 3.110 1.00 0.00 H new ATOM 0 HE22 GLN A 39 1.112 1.000 3.810 1.00 0.00 H new ATOM 588 N TYR A 40 7.053 2.301 4.229 1.00 0.00 N ATOM 589 CA TYR A 40 7.767 2.263 2.958 1.00 0.00 C ATOM 590 C TYR A 40 6.819 1.931 1.811 1.00 0.00 C ATOM 591 O TYR A 40 6.820 2.599 0.777 1.00 0.00 O ATOM 592 CB TYR A 40 8.897 1.234 3.015 1.00 0.00 C ATOM 593 CG TYR A 40 10.199 1.792 3.544 1.00 0.00 C ATOM 594 CD1 TYR A 40 10.700 3.001 3.077 1.00 0.00 C ATOM 595 CD2 TYR A 40 10.927 1.112 4.512 1.00 0.00 C ATOM 596 CE1 TYR A 40 11.889 3.515 3.557 1.00 0.00 C ATOM 597 CE2 TYR A 40 12.117 1.618 4.999 1.00 0.00 C ATOM 598 CZ TYR A 40 12.594 2.820 4.518 1.00 0.00 C ATOM 599 OH TYR A 40 13.778 3.329 4.999 1.00 0.00 O ATOM 0 H TYR A 40 7.012 1.406 4.716 1.00 0.00 H new ATOM 0 HA TYR A 40 8.193 3.250 2.779 1.00 0.00 H new ATOM 0 HB2 TYR A 40 8.586 0.400 3.645 1.00 0.00 H new ATOM 0 HB3 TYR A 40 9.063 0.833 2.015 1.00 0.00 H new ATOM 0 HD1 TYR A 40 10.150 3.548 2.326 1.00 0.00 H new ATOM 0 HD2 TYR A 40 10.556 0.171 4.891 1.00 0.00 H new ATOM 0 HE1 TYR A 40 12.265 4.456 3.182 1.00 0.00 H new ATOM 0 HE2 TYR A 40 12.670 1.076 5.752 1.00 0.00 H new ATOM 0 HH TYR A 40 13.930 4.219 4.618 1.00 0.00 H new ATOM 609 N GLU A 41 6.010 0.893 2.001 1.00 0.00 N ATOM 610 CA GLU A 41 5.056 0.472 0.982 1.00 0.00 C ATOM 611 C GLU A 41 4.099 1.607 0.630 1.00 0.00 C ATOM 612 O GLU A 41 3.353 2.090 1.480 1.00 0.00 O ATOM 613 CB GLU A 41 4.265 -0.746 1.464 1.00 0.00 C ATOM 614 CG GLU A 41 3.252 -1.254 0.452 1.00 0.00 C ATOM 615 CD GLU A 41 2.865 -2.701 0.689 1.00 0.00 C ATOM 616 OE1 GLU A 41 3.660 -3.594 0.327 1.00 0.00 O ATOM 617 OE2 GLU A 41 1.769 -2.940 1.237 1.00 0.00 O ATOM 0 H GLU A 41 5.996 0.329 2.851 1.00 0.00 H new ATOM 0 HA GLU A 41 5.616 0.201 0.087 1.00 0.00 H new ATOM 0 HB2 GLU A 41 4.962 -1.550 1.703 1.00 0.00 H new ATOM 0 HB3 GLU A 41 3.746 -0.489 2.387 1.00 0.00 H new ATOM 0 HG2 GLU A 41 2.358 -0.631 0.494 1.00 0.00 H new ATOM 0 HG3 GLU A 41 3.664 -1.152 -0.552 1.00 0.00 H new ATOM 624 N ASN A 42 4.127 2.027 -0.631 1.00 0.00 N ATOM 625 CA ASN A 42 3.264 3.106 -1.097 1.00 0.00 C ATOM 626 C ASN A 42 1.794 2.751 -0.897 1.00 0.00 C ATOM 627 O ASN A 42 1.369 1.616 -1.115 1.00 0.00 O ATOM 628 CB ASN A 42 3.533 3.402 -2.574 1.00 0.00 C ATOM 629 CG ASN A 42 2.956 4.734 -3.011 1.00 0.00 C ATOM 630 OD1 ASN A 42 1.640 4.780 -3.186 1.00 0.00 O flip ATOM 631 ND2 ASN A 42 3.684 5.710 -3.190 1.00 0.00 N flip ATOM 0 H ASN A 42 4.738 1.636 -1.348 1.00 0.00 H new ATOM 0 HA ASN A 42 3.488 3.996 -0.509 1.00 0.00 H new ATOM 0 HB2 ASN A 42 4.608 3.399 -2.752 1.00 0.00 H new ATOM 0 HB3 ASN A 42 3.106 2.606 -3.185 1.00 0.00 H new ATOM 0 HD21 ASN A 42 4.690 5.629 -3.044 1.00 0.00 H new ATOM 0 HD22 ASN A 42 3.281 6.600 -3.485 1.00 0.00 H new ATOM 638 N PRO A 43 0.997 3.743 -0.473 1.00 0.00 N ATOM 639 CA PRO A 43 -0.438 3.560 -0.236 1.00 0.00 C ATOM 640 C PRO A 43 -1.218 3.355 -1.530 1.00 0.00 C ATOM 641 O PRO A 43 -2.045 2.449 -1.632 1.00 0.00 O ATOM 642 CB PRO A 43 -0.856 4.869 0.439 1.00 0.00 C ATOM 643 CG PRO A 43 0.144 5.871 -0.027 1.00 0.00 C ATOM 644 CD PRO A 43 1.436 5.120 -0.193 1.00 0.00 C ATOM 0 HA PRO A 43 -0.642 2.672 0.362 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -1.868 5.157 0.153 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.846 4.775 1.525 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -0.167 6.325 -0.968 1.00 0.00 H new ATOM 0 HG3 PRO A 43 0.253 6.679 0.696 1.00 0.00 H new ATOM 0 HD2 PRO A 43 2.034 5.525 -1.009 1.00 0.00 H new ATOM 0 HD3 PRO A 43 2.049 5.171 0.707 1.00 0.00 H new ATOM 652 N VAL A 44 -0.949 4.202 -2.518 1.00 0.00 N ATOM 653 CA VAL A 44 -1.624 4.113 -3.808 1.00 0.00 C ATOM 654 C VAL A 44 -1.593 2.687 -4.347 1.00 0.00 C ATOM 655 O VAL A 44 -2.582 2.196 -4.892 1.00 0.00 O ATOM 656 CB VAL A 44 -0.984 5.056 -4.843 1.00 0.00 C ATOM 657 CG1 VAL A 44 -1.604 4.842 -6.216 1.00 0.00 C ATOM 658 CG2 VAL A 44 -1.128 6.505 -4.405 1.00 0.00 C ATOM 0 H VAL A 44 -0.268 4.958 -2.450 1.00 0.00 H new ATOM 0 HA VAL A 44 -2.659 4.414 -3.645 1.00 0.00 H new ATOM 0 HB VAL A 44 0.079 4.825 -4.910 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -1.139 5.517 -6.934 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -1.444 3.811 -6.531 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -2.674 5.044 -6.168 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -0.670 7.157 -5.149 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -2.185 6.752 -4.307 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -0.632 6.646 -3.444 1.00 0.00 H new ATOM 668 N LEU A 45 -0.451 2.026 -4.190 1.00 0.00 N ATOM 669 CA LEU A 45 -0.291 0.655 -4.661 1.00 0.00 C ATOM 670 C LEU A 45 -1.159 -0.304 -3.852 1.00 0.00 C ATOM 671 O LEU A 45 -1.849 -1.154 -4.413 1.00 0.00 O ATOM 672 CB LEU A 45 1.177 0.232 -4.570 1.00 0.00 C ATOM 673 CG LEU A 45 2.187 1.166 -5.238 1.00 0.00 C ATOM 674 CD1 LEU A 45 3.605 0.792 -4.838 1.00 0.00 C ATOM 675 CD2 LEU A 45 2.029 1.126 -6.751 1.00 0.00 C ATOM 0 H LEU A 45 0.377 2.417 -3.741 1.00 0.00 H new ATOM 0 HA LEU A 45 -0.611 0.615 -5.702 1.00 0.00 H new ATOM 0 HB2 LEU A 45 1.442 0.136 -3.517 1.00 0.00 H new ATOM 0 HB3 LEU A 45 1.278 -0.758 -5.016 1.00 0.00 H new ATOM 0 HG LEU A 45 1.993 2.184 -4.899 1.00 0.00 H new ATOM 0 HD11 LEU A 45 4.310 1.467 -5.323 1.00 0.00 H new ATOM 0 HD12 LEU A 45 3.711 0.872 -3.756 1.00 0.00 H new ATOM 0 HD13 LEU A 45 3.812 -0.232 -5.148 1.00 0.00 H new ATOM 0 HD21 LEU A 45 2.755 1.796 -7.211 1.00 0.00 H new ATOM 0 HD22 LEU A 45 2.197 0.110 -7.108 1.00 0.00 H new ATOM 0 HD23 LEU A 45 1.022 1.443 -7.020 1.00 0.00 H new ATOM 687 N GLU A 46 -1.120 -0.158 -2.531 1.00 0.00 N ATOM 688 CA GLU A 46 -1.905 -1.010 -1.646 1.00 0.00 C ATOM 689 C GLU A 46 -3.385 -0.959 -2.012 1.00 0.00 C ATOM 690 O GLU A 46 -3.988 -1.977 -2.351 1.00 0.00 O ATOM 691 CB GLU A 46 -1.713 -0.584 -0.189 1.00 0.00 C ATOM 692 CG GLU A 46 -2.646 -1.291 0.780 1.00 0.00 C ATOM 693 CD GLU A 46 -2.072 -2.597 1.294 1.00 0.00 C ATOM 694 OE1 GLU A 46 -1.323 -2.564 2.293 1.00 0.00 O ATOM 695 OE2 GLU A 46 -2.370 -3.653 0.697 1.00 0.00 O ATOM 0 H GLU A 46 -0.554 0.542 -2.051 1.00 0.00 H new ATOM 0 HA GLU A 46 -1.555 -2.035 -1.766 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -0.682 -0.779 0.105 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -1.869 0.492 -0.110 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -2.854 -0.633 1.624 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -3.598 -1.486 0.285 1.00 0.00 H new ATOM 702 N ALA A 47 -3.965 0.235 -1.940 1.00 0.00 N ATOM 703 CA ALA A 47 -5.374 0.421 -2.265 1.00 0.00 C ATOM 704 C ALA A 47 -5.714 -0.206 -3.613 1.00 0.00 C ATOM 705 O ALA A 47 -6.582 -1.074 -3.705 1.00 0.00 O ATOM 706 CB ALA A 47 -5.724 1.901 -2.266 1.00 0.00 C ATOM 0 H ALA A 47 -3.481 1.088 -1.659 1.00 0.00 H new ATOM 0 HA ALA A 47 -5.967 -0.081 -1.501 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -6.779 2.025 -2.510 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -5.528 2.322 -1.280 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -5.116 2.418 -3.009 1.00 0.00 H new ATOM 712 N LYS A 48 -5.024 0.239 -4.658 1.00 0.00 N ATOM 713 CA LYS A 48 -5.251 -0.279 -6.002 1.00 0.00 C ATOM 714 C LYS A 48 -4.946 -1.772 -6.069 1.00 0.00 C ATOM 715 O LYS A 48 -5.297 -2.444 -7.039 1.00 0.00 O ATOM 716 CB LYS A 48 -4.386 0.476 -7.014 1.00 0.00 C ATOM 717 CG LYS A 48 -3.039 -0.178 -7.270 1.00 0.00 C ATOM 718 CD LYS A 48 -1.991 0.845 -7.673 1.00 0.00 C ATOM 719 CE LYS A 48 -2.372 1.555 -8.964 1.00 0.00 C ATOM 720 NZ LYS A 48 -3.175 2.782 -8.706 1.00 0.00 N ATOM 0 H LYS A 48 -4.303 0.958 -4.600 1.00 0.00 H new ATOM 0 HA LYS A 48 -6.302 -0.130 -6.249 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -4.928 0.553 -7.957 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -4.225 1.492 -6.655 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -2.711 -0.702 -6.372 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -3.140 -0.926 -8.056 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -1.871 1.578 -6.875 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -1.028 0.350 -7.799 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -1.468 1.821 -9.512 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -2.941 0.875 -9.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -2.827 3.557 -9.306 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -4.174 2.595 -8.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -3.085 3.052 -7.706 1.00 0.00 H new ATOM 734 N ARG A 49 -4.291 -2.284 -5.033 1.00 0.00 N ATOM 735 CA ARG A 49 -3.939 -3.698 -4.975 1.00 0.00 C ATOM 736 C ARG A 49 -5.024 -4.500 -4.263 1.00 0.00 C ATOM 737 O ARG A 49 -5.263 -5.664 -4.585 1.00 0.00 O ATOM 738 CB ARG A 49 -2.600 -3.883 -4.257 1.00 0.00 C ATOM 739 CG ARG A 49 -2.146 -5.331 -4.181 1.00 0.00 C ATOM 740 CD ARG A 49 -0.729 -5.443 -3.639 1.00 0.00 C ATOM 741 NE ARG A 49 -0.216 -6.807 -3.725 1.00 0.00 N ATOM 742 CZ ARG A 49 1.027 -7.147 -3.400 1.00 0.00 C ATOM 743 NH1 ARG A 49 1.878 -6.226 -2.969 1.00 0.00 N ATOM 744 NH2 ARG A 49 1.420 -8.410 -3.505 1.00 0.00 N ATOM 0 H ARG A 49 -3.993 -1.741 -4.222 1.00 0.00 H new ATOM 0 HA ARG A 49 -3.850 -4.066 -5.997 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -1.837 -3.298 -4.772 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -2.681 -3.483 -3.246 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -2.827 -5.894 -3.542 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -2.194 -5.781 -5.173 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -0.074 -4.774 -4.196 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -0.711 -5.114 -2.600 1.00 0.00 H new ATOM 0 HE ARG A 49 -0.846 -7.539 -4.052 1.00 0.00 H new ATOM 0 HH11 ARG A 49 1.579 -5.254 -2.886 1.00 0.00 H new ATOM 0 HH12 ARG A 49 2.831 -6.489 -2.720 1.00 0.00 H new ATOM 0 HH21 ARG A 49 0.768 -9.121 -3.835 1.00 0.00 H new ATOM 0 HH22 ARG A 49 2.374 -8.670 -3.255 1.00 0.00 H new ATOM 758 N LYS A 50 -5.680 -3.869 -3.294 1.00 0.00 N ATOM 759 CA LYS A 50 -6.741 -4.522 -2.537 1.00 0.00 C ATOM 760 C LYS A 50 -8.108 -4.214 -3.139 1.00 0.00 C ATOM 761 O LYS A 50 -9.122 -4.776 -2.724 1.00 0.00 O ATOM 762 CB LYS A 50 -6.702 -4.073 -1.075 1.00 0.00 C ATOM 763 CG LYS A 50 -6.785 -2.566 -0.899 1.00 0.00 C ATOM 764 CD LYS A 50 -7.083 -2.189 0.543 1.00 0.00 C ATOM 765 CE LYS A 50 -6.277 -3.033 1.518 1.00 0.00 C ATOM 766 NZ LYS A 50 -6.614 -2.718 2.934 1.00 0.00 N ATOM 0 H LYS A 50 -5.495 -2.906 -3.015 1.00 0.00 H new ATOM 0 HA LYS A 50 -6.578 -5.599 -2.585 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -7.528 -4.539 -0.538 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -5.781 -4.434 -0.617 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -5.844 -2.110 -1.208 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -7.563 -2.165 -1.549 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -6.856 -1.134 0.699 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -8.147 -2.318 0.742 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -6.466 -4.089 1.326 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -5.213 -2.864 1.352 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -6.044 -3.314 3.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -6.410 -1.716 3.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -7.624 -2.904 3.100 1.00 0.00 H new