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 165:sc= 0.0852 USER MOD Set 1.2: A 42 ASN :FLIP amide:sc= -9.53! C(o=-12!,f=-9.4!) USER MOD Single : A 10 SER OG : rot -38:sc= 0.11 USER MOD Single : A 20 LYS NZ :NH3+ 157:sc=-0.00713 (180deg=-0.85) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= -0.016 USER MOD Single : A 33 HIS : no HD1:sc= 1.16 K(o=1.2,f=-3.9!) USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 LYS NZ :NH3+ -126:sc= -0.424 (180deg=-2.09!) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= 0.68 K(o=0.68,f=-0.6) USER MOD Single : A 40 TYR OH : rot -84:sc= 0.953 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 97 N SER A 10 7.376 6.147 -6.027 1.00 0.00 N ATOM 98 CA SER A 10 7.060 7.553 -5.802 1.00 0.00 C ATOM 99 C SER A 10 5.606 7.721 -5.370 1.00 0.00 C ATOM 100 O SER A 10 4.835 6.762 -5.366 1.00 0.00 O ATOM 101 CB SER A 10 7.323 8.366 -7.071 1.00 0.00 C ATOM 102 OG SER A 10 6.608 7.836 -8.174 1.00 0.00 O ATOM 0 HA SER A 10 7.704 7.921 -5.003 1.00 0.00 H new ATOM 0 HB2 SER A 10 7.031 9.404 -6.909 1.00 0.00 H new ATOM 0 HB3 SER A 10 8.390 8.366 -7.292 1.00 0.00 H new ATOM 0 HG SER A 10 6.614 6.857 -8.128 1.00 0.00 H new ATOM 108 N GLU A 11 5.241 8.946 -5.006 1.00 0.00 N ATOM 109 CA GLU A 11 3.880 9.239 -4.571 1.00 0.00 C ATOM 110 C GLU A 11 2.869 8.400 -5.346 1.00 0.00 C ATOM 111 O GLU A 11 1.946 7.826 -4.765 1.00 0.00 O ATOM 112 CB GLU A 11 3.572 10.727 -4.754 1.00 0.00 C ATOM 113 CG GLU A 11 4.040 11.285 -6.088 1.00 0.00 C ATOM 114 CD GLU A 11 3.895 12.793 -6.171 1.00 0.00 C ATOM 115 OE1 GLU A 11 4.588 13.498 -5.407 1.00 0.00 O ATOM 116 OE2 GLU A 11 3.091 13.267 -7.000 1.00 0.00 O ATOM 0 H GLU A 11 5.868 9.751 -5.004 1.00 0.00 H new ATOM 0 HA GLU A 11 3.801 8.986 -3.514 1.00 0.00 H new ATOM 0 HB2 GLU A 11 2.497 10.881 -4.662 1.00 0.00 H new ATOM 0 HB3 GLU A 11 4.044 11.289 -3.948 1.00 0.00 H new ATOM 0 HG2 GLU A 11 5.084 11.015 -6.245 1.00 0.00 H new ATOM 0 HG3 GLU A 11 3.467 10.823 -6.892 1.00 0.00 H new ATOM 123 N LEU A 12 3.047 8.333 -6.660 1.00 0.00 N ATOM 124 CA LEU A 12 2.150 7.564 -7.516 1.00 0.00 C ATOM 125 C LEU A 12 0.728 8.111 -7.446 1.00 0.00 C ATOM 126 O LEU A 12 -0.238 7.350 -7.415 1.00 0.00 O ATOM 127 CB LEU A 12 2.163 6.090 -7.108 1.00 0.00 C ATOM 128 CG LEU A 12 3.447 5.319 -7.416 1.00 0.00 C ATOM 129 CD1 LEU A 12 3.661 4.211 -6.398 1.00 0.00 C ATOM 130 CD2 LEU A 12 3.402 4.749 -8.826 1.00 0.00 C ATOM 0 H LEU A 12 3.804 8.802 -7.157 1.00 0.00 H new ATOM 0 HA LEU A 12 2.503 7.653 -8.543 1.00 0.00 H new ATOM 0 HB2 LEU A 12 1.975 6.029 -6.036 1.00 0.00 H new ATOM 0 HB3 LEU A 12 1.333 5.589 -7.607 1.00 0.00 H new ATOM 0 HG LEU A 12 4.287 6.010 -7.352 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.579 3.673 -6.633 1.00 0.00 H new ATOM 0 HD12 LEU A 12 3.739 4.643 -5.401 1.00 0.00 H new ATOM 0 HD13 LEU A 12 2.818 3.521 -6.429 1.00 0.00 H new ATOM 0 HD21 LEU A 12 4.324 4.204 -9.028 1.00 0.00 H new ATOM 0 HD22 LEU A 12 2.553 4.072 -8.918 1.00 0.00 H new ATOM 0 HD23 LEU A 12 3.297 5.562 -9.544 1.00 0.00 H new ATOM 142 N GLU A 13 0.609 9.435 -7.422 1.00 0.00 N ATOM 143 CA GLU A 13 -0.695 10.083 -7.356 1.00 0.00 C ATOM 144 C GLU A 13 -1.413 9.731 -6.056 1.00 0.00 C ATOM 145 O GLU A 13 -2.544 9.244 -6.070 1.00 0.00 O ATOM 146 CB GLU A 13 -1.555 9.672 -8.553 1.00 0.00 C ATOM 147 CG GLU A 13 -1.356 10.551 -9.776 1.00 0.00 C ATOM 148 CD GLU A 13 -2.466 10.392 -10.796 1.00 0.00 C ATOM 149 OE1 GLU A 13 -2.763 9.240 -11.175 1.00 0.00 O ATOM 150 OE2 GLU A 13 -3.039 11.420 -11.215 1.00 0.00 O ATOM 0 H GLU A 13 1.400 10.079 -7.447 1.00 0.00 H new ATOM 0 HA GLU A 13 -0.537 11.161 -7.384 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -1.326 8.640 -8.817 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -2.605 9.701 -8.262 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -1.301 11.594 -9.464 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -0.401 10.307 -10.242 1.00 0.00 H new ATOM 157 N LEU A 14 -0.747 9.980 -4.934 1.00 0.00 N ATOM 158 CA LEU A 14 -1.320 9.690 -3.624 1.00 0.00 C ATOM 159 C LEU A 14 -2.716 10.291 -3.494 1.00 0.00 C ATOM 160 O LEU A 14 -3.048 11.293 -4.129 1.00 0.00 O ATOM 161 CB LEU A 14 -0.413 10.232 -2.517 1.00 0.00 C ATOM 162 CG LEU A 14 1.036 9.745 -2.538 1.00 0.00 C ATOM 163 CD1 LEU A 14 1.963 10.805 -1.965 1.00 0.00 C ATOM 164 CD2 LEU A 14 1.171 8.441 -1.766 1.00 0.00 C ATOM 0 H LEU A 14 0.190 10.382 -4.905 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.400 8.608 -3.522 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.410 11.320 -2.577 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.850 9.967 -1.554 1.00 0.00 H new ATOM 0 HG LEU A 14 1.323 9.562 -3.573 1.00 0.00 H new ATOM 0 HD11 LEU A 14 2.990 10.441 -1.988 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.887 11.715 -2.560 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.677 11.020 -0.935 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.209 8.109 -1.791 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.865 8.597 -0.732 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.536 7.681 -2.221 1.00 0.00 H new ATOM 176 N PRO A 15 -3.552 9.669 -2.650 1.00 0.00 N ATOM 177 CA PRO A 15 -4.925 10.128 -2.415 1.00 0.00 C ATOM 178 C PRO A 15 -4.973 11.444 -1.647 1.00 0.00 C ATOM 179 O PRO A 15 -4.957 12.521 -2.242 1.00 0.00 O ATOM 180 CB PRO A 15 -5.537 9.000 -1.581 1.00 0.00 C ATOM 181 CG PRO A 15 -4.377 8.356 -0.904 1.00 0.00 C ATOM 182 CD PRO A 15 -3.223 8.471 -1.861 1.00 0.00 C ATOM 0 HA PRO A 15 -5.455 10.324 -3.347 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -6.253 9.387 -0.856 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -6.073 8.289 -2.210 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -4.152 8.852 0.040 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -4.590 7.312 -0.673 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -2.275 8.584 -1.335 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -3.134 7.586 -2.492 1.00 0.00 H new ATOM 190 N ALA A 16 -5.030 11.349 -0.323 1.00 0.00 N ATOM 191 CA ALA A 16 -5.078 12.533 0.526 1.00 0.00 C ATOM 192 C ALA A 16 -4.350 12.293 1.845 1.00 0.00 C ATOM 193 O ALA A 16 -4.525 11.254 2.481 1.00 0.00 O ATOM 194 CB ALA A 16 -6.521 12.940 0.785 1.00 0.00 C ATOM 0 H ALA A 16 -5.044 10.465 0.185 1.00 0.00 H new ATOM 0 HA ALA A 16 -4.572 13.344 0.003 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -6.541 13.825 1.420 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -7.012 13.162 -0.162 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -7.045 12.124 1.283 1.00 0.00 H new ATOM 200 N GLY A 17 -3.532 13.260 2.249 1.00 0.00 N ATOM 201 CA GLY A 17 -2.790 13.133 3.490 1.00 0.00 C ATOM 202 C GLY A 17 -1.499 12.357 3.316 1.00 0.00 C ATOM 203 O GLY A 17 -1.053 11.669 4.235 1.00 0.00 O ATOM 0 H GLY A 17 -3.370 14.129 1.739 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -2.564 14.126 3.878 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -3.413 12.635 4.233 1.00 0.00 H new ATOM 207 N TRP A 18 -0.901 12.464 2.136 1.00 0.00 N ATOM 208 CA TRP A 18 0.346 11.765 1.845 1.00 0.00 C ATOM 209 C TRP A 18 1.434 12.745 1.419 1.00 0.00 C ATOM 210 O TRP A 18 1.202 13.617 0.583 1.00 0.00 O ATOM 211 CB TRP A 18 0.125 10.722 0.748 1.00 0.00 C ATOM 212 CG TRP A 18 -0.738 9.576 1.183 1.00 0.00 C ATOM 213 CD1 TRP A 18 -2.080 9.435 0.972 1.00 0.00 C ATOM 214 CD2 TRP A 18 -0.319 8.413 1.904 1.00 0.00 C ATOM 215 NE1 TRP A 18 -2.521 8.254 1.519 1.00 0.00 N ATOM 216 CE2 TRP A 18 -1.459 7.608 2.096 1.00 0.00 C ATOM 217 CE3 TRP A 18 0.908 7.972 2.405 1.00 0.00 C ATOM 218 CZ2 TRP A 18 -1.406 6.390 2.767 1.00 0.00 C ATOM 219 CZ3 TRP A 18 0.960 6.762 3.072 1.00 0.00 C ATOM 220 CH2 TRP A 18 -0.191 5.982 3.247 1.00 0.00 C ATOM 0 H TRP A 18 -1.259 13.028 1.365 1.00 0.00 H new ATOM 0 HA TRP A 18 0.672 11.262 2.755 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -0.333 11.205 -0.115 1.00 0.00 H new ATOM 0 HB3 TRP A 18 1.091 10.337 0.423 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -2.703 10.147 0.452 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -3.482 7.914 1.499 1.00 0.00 H new ATOM 0 HE3 TRP A 18 1.801 8.566 2.274 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -2.292 5.788 2.904 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 1.903 6.412 3.465 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -0.118 5.040 3.771 1.00 0.00 H new ATOM 231 N GLU A 19 2.620 12.595 2.001 1.00 0.00 N ATOM 232 CA GLU A 19 3.743 13.469 1.681 1.00 0.00 C ATOM 233 C GLU A 19 5.010 12.656 1.430 1.00 0.00 C ATOM 234 O GLU A 19 5.516 11.980 2.326 1.00 0.00 O ATOM 235 CB GLU A 19 3.980 14.467 2.816 1.00 0.00 C ATOM 236 CG GLU A 19 4.648 15.754 2.364 1.00 0.00 C ATOM 237 CD GLU A 19 5.348 16.478 3.498 1.00 0.00 C ATOM 238 OE1 GLU A 19 4.686 16.765 4.518 1.00 0.00 O ATOM 239 OE2 GLU A 19 6.558 16.757 3.366 1.00 0.00 O ATOM 0 H GLU A 19 2.828 11.878 2.696 1.00 0.00 H new ATOM 0 HA GLU A 19 3.497 14.017 0.771 1.00 0.00 H new ATOM 0 HB2 GLU A 19 3.025 14.708 3.282 1.00 0.00 H new ATOM 0 HB3 GLU A 19 4.598 13.996 3.580 1.00 0.00 H new ATOM 0 HG2 GLU A 19 5.372 15.528 1.581 1.00 0.00 H new ATOM 0 HG3 GLU A 19 3.899 16.413 1.925 1.00 0.00 H new ATOM 246 N LYS A 20 5.518 12.727 0.204 1.00 0.00 N ATOM 247 CA LYS A 20 6.726 12.000 -0.167 1.00 0.00 C ATOM 248 C LYS A 20 7.972 12.725 0.332 1.00 0.00 C ATOM 249 O LYS A 20 8.337 13.780 -0.186 1.00 0.00 O ATOM 250 CB LYS A 20 6.797 11.829 -1.686 1.00 0.00 C ATOM 251 CG LYS A 20 8.095 11.207 -2.168 1.00 0.00 C ATOM 252 CD LYS A 20 8.082 10.983 -3.671 1.00 0.00 C ATOM 253 CE LYS A 20 9.490 10.813 -4.222 1.00 0.00 C ATOM 254 NZ LYS A 20 9.482 10.263 -5.606 1.00 0.00 N ATOM 0 H LYS A 20 5.111 13.281 -0.550 1.00 0.00 H new ATOM 0 HA LYS A 20 6.687 11.017 0.302 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.963 11.208 -2.013 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.673 12.803 -2.159 1.00 0.00 H new ATOM 0 HG2 LYS A 20 8.930 11.855 -1.903 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.255 10.257 -1.659 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.490 10.097 -3.903 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.598 11.827 -4.162 1.00 0.00 H new ATOM 0 HE2 LYS A 20 10.001 11.776 -4.217 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.057 10.148 -3.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 10.370 10.516 -6.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.392 9.228 -5.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.679 10.661 -6.133 1.00 0.00 H new ATOM 268 N ILE A 21 8.621 12.150 1.340 1.00 0.00 N ATOM 269 CA ILE A 21 9.827 12.741 1.906 1.00 0.00 C ATOM 270 C ILE A 21 11.068 11.954 1.498 1.00 0.00 C ATOM 271 O ILE A 21 11.202 10.775 1.825 1.00 0.00 O ATOM 272 CB ILE A 21 9.755 12.803 3.443 1.00 0.00 C ATOM 273 CG1 ILE A 21 8.818 13.929 3.886 1.00 0.00 C ATOM 274 CG2 ILE A 21 11.144 13.001 4.031 1.00 0.00 C ATOM 275 CD1 ILE A 21 7.352 13.581 3.756 1.00 0.00 C ATOM 0 H ILE A 21 8.332 11.277 1.781 1.00 0.00 H new ATOM 0 HA ILE A 21 9.897 13.755 1.512 1.00 0.00 H new ATOM 0 HB ILE A 21 9.357 11.858 3.812 1.00 0.00 H new ATOM 0 HG12 ILE A 21 9.032 14.182 4.924 1.00 0.00 H new ATOM 0 HG13 ILE A 21 9.026 14.819 3.292 1.00 0.00 H new ATOM 0 HG21 ILE A 21 11.076 13.043 5.118 1.00 0.00 H new ATOM 0 HG22 ILE A 21 11.785 12.169 3.739 1.00 0.00 H new ATOM 0 HG23 ILE A 21 11.568 13.933 3.658 1.00 0.00 H new ATOM 0 HD11 ILE A 21 6.747 14.425 4.088 1.00 0.00 H new ATOM 0 HD12 ILE A 21 7.122 13.357 2.714 1.00 0.00 H new ATOM 0 HD13 ILE A 21 7.129 12.710 4.372 1.00 0.00 H new ATOM 287 N GLU A 22 11.974 12.615 0.784 1.00 0.00 N ATOM 288 CA GLU A 22 13.204 11.977 0.333 1.00 0.00 C ATOM 289 C GLU A 22 14.364 12.308 1.269 1.00 0.00 C ATOM 290 O GLU A 22 14.712 13.474 1.454 1.00 0.00 O ATOM 291 CB GLU A 22 13.542 12.420 -1.092 1.00 0.00 C ATOM 292 CG GLU A 22 12.352 12.395 -2.036 1.00 0.00 C ATOM 293 CD GLU A 22 11.599 13.711 -2.060 1.00 0.00 C ATOM 294 OE1 GLU A 22 12.256 14.769 -2.147 1.00 0.00 O ATOM 295 OE2 GLU A 22 10.352 13.682 -1.993 1.00 0.00 O ATOM 0 H GLU A 22 11.879 13.592 0.506 1.00 0.00 H new ATOM 0 HA GLU A 22 13.048 10.898 0.343 1.00 0.00 H new ATOM 0 HB2 GLU A 22 13.950 13.430 -1.062 1.00 0.00 H new ATOM 0 HB3 GLU A 22 14.324 11.772 -1.489 1.00 0.00 H new ATOM 0 HG2 GLU A 22 12.697 12.159 -3.043 1.00 0.00 H new ATOM 0 HG3 GLU A 22 11.672 11.597 -1.737 1.00 0.00 H new ATOM 302 N ASP A 23 14.956 11.273 1.855 1.00 0.00 N ATOM 303 CA ASP A 23 16.076 11.453 2.772 1.00 0.00 C ATOM 304 C ASP A 23 17.298 10.674 2.295 1.00 0.00 C ATOM 305 O ASP A 23 17.189 9.596 1.712 1.00 0.00 O ATOM 306 CB ASP A 23 15.687 11.003 4.181 1.00 0.00 C ATOM 307 CG ASP A 23 15.106 12.131 5.009 1.00 0.00 C ATOM 308 OD1 ASP A 23 13.911 12.446 4.828 1.00 0.00 O ATOM 309 OD2 ASP A 23 15.846 12.701 5.839 1.00 0.00 O ATOM 0 H ASP A 23 14.680 10.302 1.712 1.00 0.00 H new ATOM 0 HA ASP A 23 16.329 12.513 2.795 1.00 0.00 H new ATOM 0 HB2 ASP A 23 14.960 10.194 4.113 1.00 0.00 H new ATOM 0 HB3 ASP A 23 16.565 10.600 4.686 1.00 0.00 H new ATOM 314 N PRO A 24 18.491 11.233 2.547 1.00 0.00 N ATOM 315 CA PRO A 24 19.757 10.609 2.151 1.00 0.00 C ATOM 316 C PRO A 24 20.064 9.354 2.963 1.00 0.00 C ATOM 317 O PRO A 24 20.672 8.410 2.459 1.00 0.00 O ATOM 318 CB PRO A 24 20.795 11.697 2.437 1.00 0.00 C ATOM 319 CG PRO A 24 20.177 12.539 3.500 1.00 0.00 C ATOM 320 CD PRO A 24 18.696 12.517 3.238 1.00 0.00 C ATOM 0 HA PRO A 24 19.741 10.279 1.112 1.00 0.00 H new ATOM 0 HB2 PRO A 24 21.739 11.266 2.772 1.00 0.00 H new ATOM 0 HB3 PRO A 24 21.011 12.283 1.544 1.00 0.00 H new ATOM 0 HG2 PRO A 24 20.404 12.145 4.491 1.00 0.00 H new ATOM 0 HG3 PRO A 24 20.564 13.557 3.465 1.00 0.00 H new ATOM 0 HD2 PRO A 24 18.123 12.571 4.164 1.00 0.00 H new ATOM 0 HD3 PRO A 24 18.384 13.360 2.621 1.00 0.00 H new ATOM 328 N VAL A 25 19.637 9.351 4.222 1.00 0.00 N ATOM 329 CA VAL A 25 19.865 8.212 5.103 1.00 0.00 C ATOM 330 C VAL A 25 18.592 7.391 5.279 1.00 0.00 C ATOM 331 O VAL A 25 18.616 6.163 5.187 1.00 0.00 O ATOM 332 CB VAL A 25 20.366 8.664 6.487 1.00 0.00 C ATOM 333 CG1 VAL A 25 20.685 7.459 7.359 1.00 0.00 C ATOM 334 CG2 VAL A 25 21.583 9.565 6.344 1.00 0.00 C ATOM 0 H VAL A 25 19.132 10.124 4.654 1.00 0.00 H new ATOM 0 HA VAL A 25 20.630 7.595 4.632 1.00 0.00 H new ATOM 0 HB VAL A 25 19.574 9.235 6.972 1.00 0.00 H new ATOM 0 HG11 VAL A 25 21.038 7.798 8.333 1.00 0.00 H new ATOM 0 HG12 VAL A 25 19.787 6.855 7.488 1.00 0.00 H new ATOM 0 HG13 VAL A 25 21.460 6.859 6.881 1.00 0.00 H new ATOM 0 HG21 VAL A 25 21.924 9.875 7.332 1.00 0.00 H new ATOM 0 HG22 VAL A 25 22.381 9.021 5.839 1.00 0.00 H new ATOM 0 HG23 VAL A 25 21.317 10.445 5.759 1.00 0.00 H new ATOM 344 N TYR A 26 17.483 8.076 5.531 1.00 0.00 N ATOM 345 CA TYR A 26 16.200 7.410 5.722 1.00 0.00 C ATOM 346 C TYR A 26 15.616 6.960 4.386 1.00 0.00 C ATOM 347 O TYR A 26 14.945 5.932 4.304 1.00 0.00 O ATOM 348 CB TYR A 26 15.218 8.343 6.432 1.00 0.00 C ATOM 349 CG TYR A 26 15.687 8.789 7.799 1.00 0.00 C ATOM 350 CD1 TYR A 26 16.670 9.762 7.934 1.00 0.00 C ATOM 351 CD2 TYR A 26 15.147 8.239 8.954 1.00 0.00 C ATOM 352 CE1 TYR A 26 17.103 10.172 9.181 1.00 0.00 C ATOM 353 CE2 TYR A 26 15.572 8.644 10.205 1.00 0.00 C ATOM 354 CZ TYR A 26 16.550 9.610 10.313 1.00 0.00 C ATOM 355 OH TYR A 26 16.977 10.017 11.556 1.00 0.00 O ATOM 0 H TYR A 26 17.446 9.092 5.608 1.00 0.00 H new ATOM 0 HA TYR A 26 16.366 6.528 6.341 1.00 0.00 H new ATOM 0 HB2 TYR A 26 15.051 9.222 5.810 1.00 0.00 H new ATOM 0 HB3 TYR A 26 14.258 7.837 6.534 1.00 0.00 H new ATOM 0 HD1 TYR A 26 17.103 10.205 7.050 1.00 0.00 H new ATOM 0 HD2 TYR A 26 14.381 7.481 8.873 1.00 0.00 H new ATOM 0 HE1 TYR A 26 17.870 10.928 9.269 1.00 0.00 H new ATOM 0 HE2 TYR A 26 15.141 8.206 11.093 1.00 0.00 H new ATOM 0 HH TYR A 26 16.487 9.525 12.248 1.00 0.00 H new ATOM 365 N GLY A 27 15.877 7.739 3.341 1.00 0.00 N ATOM 366 CA GLY A 27 15.371 7.406 2.022 1.00 0.00 C ATOM 367 C GLY A 27 14.023 8.040 1.741 1.00 0.00 C ATOM 368 O GLY A 27 13.565 8.900 2.494 1.00 0.00 O ATOM 0 H GLY A 27 16.430 8.595 3.384 1.00 0.00 H new ATOM 0 HA2 GLY A 27 16.087 7.733 1.268 1.00 0.00 H new ATOM 0 HA3 GLY A 27 15.286 6.323 1.932 1.00 0.00 H new ATOM 372 N ILE A 28 13.386 7.615 0.655 1.00 0.00 N ATOM 373 CA ILE A 28 12.083 8.148 0.277 1.00 0.00 C ATOM 374 C ILE A 28 10.958 7.407 0.991 1.00 0.00 C ATOM 375 O ILE A 28 10.775 6.204 0.803 1.00 0.00 O ATOM 376 CB ILE A 28 11.858 8.057 -1.244 1.00 0.00 C ATOM 377 CG1 ILE A 28 12.911 8.882 -1.988 1.00 0.00 C ATOM 378 CG2 ILE A 28 10.457 8.531 -1.601 1.00 0.00 C ATOM 379 CD1 ILE A 28 12.843 8.735 -3.492 1.00 0.00 C ATOM 0 H ILE A 28 13.751 6.903 0.022 1.00 0.00 H new ATOM 0 HA ILE A 28 12.072 9.196 0.576 1.00 0.00 H new ATOM 0 HB ILE A 28 11.957 7.015 -1.550 1.00 0.00 H new ATOM 0 HG12 ILE A 28 12.787 9.933 -1.728 1.00 0.00 H new ATOM 0 HG13 ILE A 28 13.902 8.584 -1.646 1.00 0.00 H new ATOM 0 HG21 ILE A 28 10.313 8.461 -2.679 1.00 0.00 H new ATOM 0 HG22 ILE A 28 9.721 7.906 -1.095 1.00 0.00 H new ATOM 0 HG23 ILE A 28 10.332 9.567 -1.285 1.00 0.00 H new ATOM 0 HD11 ILE A 28 13.618 9.347 -3.953 1.00 0.00 H new ATOM 0 HD12 ILE A 28 12.997 7.690 -3.763 1.00 0.00 H new ATOM 0 HD13 ILE A 28 11.865 9.061 -3.846 1.00 0.00 H new ATOM 391 N TYR A 29 10.205 8.133 1.809 1.00 0.00 N ATOM 392 CA TYR A 29 9.097 7.545 2.552 1.00 0.00 C ATOM 393 C TYR A 29 7.927 8.520 2.648 1.00 0.00 C ATOM 394 O TYR A 29 8.120 9.734 2.713 1.00 0.00 O ATOM 395 CB TYR A 29 9.554 7.140 3.954 1.00 0.00 C ATOM 396 CG TYR A 29 10.044 8.300 4.791 1.00 0.00 C ATOM 397 CD1 TYR A 29 9.163 9.046 5.564 1.00 0.00 C ATOM 398 CD2 TYR A 29 11.389 8.650 4.808 1.00 0.00 C ATOM 399 CE1 TYR A 29 9.606 10.107 6.329 1.00 0.00 C ATOM 400 CE2 TYR A 29 11.841 9.709 5.571 1.00 0.00 C ATOM 401 CZ TYR A 29 10.946 10.435 6.329 1.00 0.00 C ATOM 402 OH TYR A 29 11.392 11.490 7.091 1.00 0.00 O ATOM 0 H TYR A 29 10.342 9.130 1.975 1.00 0.00 H new ATOM 0 HA TYR A 29 8.763 6.657 2.015 1.00 0.00 H new ATOM 0 HB2 TYR A 29 8.726 6.655 4.471 1.00 0.00 H new ATOM 0 HB3 TYR A 29 10.352 6.403 3.868 1.00 0.00 H new ATOM 0 HD1 TYR A 29 8.113 8.792 5.567 1.00 0.00 H new ATOM 0 HD2 TYR A 29 12.092 8.085 4.215 1.00 0.00 H new ATOM 0 HE1 TYR A 29 8.907 10.677 6.924 1.00 0.00 H new ATOM 0 HE2 TYR A 29 12.890 9.967 5.574 1.00 0.00 H new ATOM 0 HH TYR A 29 12.361 11.587 6.980 1.00 0.00 H new ATOM 412 N TYR A 30 6.714 7.978 2.658 1.00 0.00 N ATOM 413 CA TYR A 30 5.512 8.799 2.745 1.00 0.00 C ATOM 414 C TYR A 30 5.044 8.929 4.191 1.00 0.00 C ATOM 415 O TYR A 30 4.877 7.932 4.894 1.00 0.00 O ATOM 416 CB TYR A 30 4.396 8.197 1.889 1.00 0.00 C ATOM 417 CG TYR A 30 4.881 7.626 0.575 1.00 0.00 C ATOM 418 CD1 TYR A 30 5.258 8.459 -0.471 1.00 0.00 C ATOM 419 CD2 TYR A 30 4.964 6.253 0.381 1.00 0.00 C ATOM 420 CE1 TYR A 30 5.701 7.942 -1.672 1.00 0.00 C ATOM 421 CE2 TYR A 30 5.408 5.726 -0.817 1.00 0.00 C ATOM 422 CZ TYR A 30 5.775 6.575 -1.840 1.00 0.00 C ATOM 423 OH TYR A 30 6.217 6.055 -3.035 1.00 0.00 O ATOM 0 H TYR A 30 6.537 6.975 2.607 1.00 0.00 H new ATOM 0 HA TYR A 30 5.754 9.793 2.370 1.00 0.00 H new ATOM 0 HB2 TYR A 30 3.899 7.410 2.456 1.00 0.00 H new ATOM 0 HB3 TYR A 30 3.649 8.965 1.688 1.00 0.00 H new ATOM 0 HD1 TYR A 30 5.204 9.530 -0.342 1.00 0.00 H new ATOM 0 HD2 TYR A 30 4.677 5.586 1.180 1.00 0.00 H new ATOM 0 HE1 TYR A 30 5.988 8.604 -2.475 1.00 0.00 H new ATOM 0 HE2 TYR A 30 5.467 4.656 -0.951 1.00 0.00 H new ATOM 0 HH TYR A 30 6.437 5.107 -2.918 1.00 0.00 H new ATOM 433 N VAL A 31 4.834 10.166 4.629 1.00 0.00 N ATOM 434 CA VAL A 31 4.384 10.429 5.991 1.00 0.00 C ATOM 435 C VAL A 31 2.903 10.791 6.020 1.00 0.00 C ATOM 436 O VAL A 31 2.429 11.575 5.198 1.00 0.00 O ATOM 437 CB VAL A 31 5.193 11.568 6.640 1.00 0.00 C ATOM 438 CG1 VAL A 31 4.614 12.921 6.254 1.00 0.00 C ATOM 439 CG2 VAL A 31 5.225 11.404 8.152 1.00 0.00 C ATOM 0 H VAL A 31 4.968 11.002 4.060 1.00 0.00 H new ATOM 0 HA VAL A 31 4.542 9.512 6.559 1.00 0.00 H new ATOM 0 HB VAL A 31 6.217 11.519 6.271 1.00 0.00 H new ATOM 0 HG11 VAL A 31 5.198 13.714 6.722 1.00 0.00 H new ATOM 0 HG12 VAL A 31 4.648 13.036 5.171 1.00 0.00 H new ATOM 0 HG13 VAL A 31 3.580 12.984 6.593 1.00 0.00 H new ATOM 0 HG21 VAL A 31 5.801 12.217 8.594 1.00 0.00 H new ATOM 0 HG22 VAL A 31 4.207 11.426 8.542 1.00 0.00 H new ATOM 0 HG23 VAL A 31 5.690 10.451 8.405 1.00 0.00 H new ATOM 449 N ASP A 32 2.178 10.216 6.973 1.00 0.00 N ATOM 450 CA ASP A 32 0.750 10.479 7.110 1.00 0.00 C ATOM 451 C ASP A 32 0.489 11.494 8.219 1.00 0.00 C ATOM 452 O ASP A 32 0.714 11.215 9.397 1.00 0.00 O ATOM 453 CB ASP A 32 -0.004 9.181 7.404 1.00 0.00 C ATOM 454 CG ASP A 32 -1.453 9.240 6.962 1.00 0.00 C ATOM 455 OD1 ASP A 32 -1.996 10.360 6.856 1.00 0.00 O ATOM 456 OD2 ASP A 32 -2.044 8.167 6.722 1.00 0.00 O ATOM 0 H ASP A 32 2.555 9.565 7.662 1.00 0.00 H new ATOM 0 HA ASP A 32 0.390 10.894 6.168 1.00 0.00 H new ATOM 0 HB2 ASP A 32 0.493 8.353 6.899 1.00 0.00 H new ATOM 0 HB3 ASP A 32 0.038 8.974 8.473 1.00 0.00 H new ATOM 461 N HIS A 33 0.015 12.675 7.833 1.00 0.00 N ATOM 462 CA HIS A 33 -0.276 13.733 8.794 1.00 0.00 C ATOM 463 C HIS A 33 -1.688 13.586 9.352 1.00 0.00 C ATOM 464 O HIS A 33 -2.228 14.516 9.953 1.00 0.00 O ATOM 465 CB HIS A 33 -0.114 15.104 8.139 1.00 0.00 C ATOM 466 CG HIS A 33 1.288 15.397 7.700 1.00 0.00 C ATOM 467 ND1 HIS A 33 2.340 15.529 8.582 1.00 0.00 N ATOM 468 CD2 HIS A 33 1.809 15.581 6.464 1.00 0.00 C ATOM 469 CE1 HIS A 33 3.447 15.783 7.907 1.00 0.00 C ATOM 470 NE2 HIS A 33 3.152 15.820 6.620 1.00 0.00 N ATOM 0 H HIS A 33 -0.176 12.923 6.862 1.00 0.00 H new ATOM 0 HA HIS A 33 0.432 13.647 9.618 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -0.777 15.165 7.276 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -0.434 15.873 8.842 1.00 0.00 H new ATOM 0 HD2 HIS A 33 1.269 15.546 5.529 1.00 0.00 H new ATOM 0 HE1 HIS A 33 4.427 15.935 8.335 1.00 0.00 H new ATOM 0 HE2 HIS A 33 3.814 15.997 5.865 1.00 0.00 H new ATOM 478 N ILE A 34 -2.281 12.414 9.150 1.00 0.00 N ATOM 479 CA ILE A 34 -3.630 12.147 9.633 1.00 0.00 C ATOM 480 C ILE A 34 -3.648 10.950 10.578 1.00 0.00 C ATOM 481 O ILE A 34 -4.392 10.931 11.557 1.00 0.00 O ATOM 482 CB ILE A 34 -4.603 11.883 8.469 1.00 0.00 C ATOM 483 CG1 ILE A 34 -4.613 13.071 7.505 1.00 0.00 C ATOM 484 CG2 ILE A 34 -6.003 11.613 9.000 1.00 0.00 C ATOM 485 CD1 ILE A 34 -3.414 13.112 6.584 1.00 0.00 C ATOM 0 H ILE A 34 -1.848 11.634 8.655 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.955 13.037 10.172 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.265 11.001 7.925 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.521 13.033 6.904 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.650 13.996 8.081 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -6.679 11.428 8.165 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -5.983 10.739 9.651 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.351 12.478 9.564 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.488 13.980 5.929 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -2.502 13.181 7.177 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.387 12.204 5.982 1.00 0.00 H new ATOM 497 N ASN A 35 -2.822 9.953 10.277 1.00 0.00 N ATOM 498 CA ASN A 35 -2.742 8.752 11.101 1.00 0.00 C ATOM 499 C ASN A 35 -1.502 8.783 11.989 1.00 0.00 C ATOM 500 O ASN A 35 -1.390 8.012 12.943 1.00 0.00 O ATOM 501 CB ASN A 35 -2.718 7.503 10.217 1.00 0.00 C ATOM 502 CG ASN A 35 -4.109 6.969 9.933 1.00 0.00 C ATOM 503 OD1 ASN A 35 -4.722 6.321 10.782 1.00 0.00 O ATOM 504 ND2 ASN A 35 -4.614 7.240 8.735 1.00 0.00 N ATOM 0 H ASN A 35 -2.199 9.953 9.469 1.00 0.00 H new ATOM 0 HA ASN A 35 -3.624 8.721 11.740 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -2.222 7.737 9.275 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -2.127 6.728 10.704 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -5.546 6.907 8.487 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -4.070 7.781 8.063 1.00 0.00 H new ATOM 511 N ARG A 36 -0.575 9.680 11.670 1.00 0.00 N ATOM 512 CA ARG A 36 0.657 9.811 12.439 1.00 0.00 C ATOM 513 C ARG A 36 1.511 8.552 12.318 1.00 0.00 C ATOM 514 O ARG A 36 1.953 7.990 13.320 1.00 0.00 O ATOM 515 CB ARG A 36 0.339 10.085 13.910 1.00 0.00 C ATOM 516 CG ARG A 36 -0.836 11.028 14.114 1.00 0.00 C ATOM 517 CD ARG A 36 -0.514 12.432 13.627 1.00 0.00 C ATOM 518 NE ARG A 36 0.169 13.222 14.648 1.00 0.00 N ATOM 519 CZ ARG A 36 0.675 14.430 14.426 1.00 0.00 C ATOM 520 NH1 ARG A 36 0.575 14.985 13.226 1.00 0.00 N ATOM 521 NH2 ARG A 36 1.282 15.087 15.407 1.00 0.00 N ATOM 0 H ARG A 36 -0.653 10.326 10.885 1.00 0.00 H new ATOM 0 HA ARG A 36 1.220 10.651 12.034 1.00 0.00 H new ATOM 0 HB2 ARG A 36 0.126 9.140 14.409 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.221 10.508 14.391 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -1.707 10.647 13.580 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -1.099 11.060 15.171 1.00 0.00 H new ATOM 0 HD2 ARG A 36 0.111 12.372 12.736 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -1.436 12.935 13.336 1.00 0.00 H new ATOM 0 HE ARG A 36 0.263 12.824 15.583 1.00 0.00 H new ATOM 0 HH11 ARG A 36 0.108 14.484 12.470 1.00 0.00 H new ATOM 0 HH12 ARG A 36 0.965 15.913 13.059 1.00 0.00 H new ATOM 0 HH21 ARG A 36 1.360 14.664 16.332 1.00 0.00 H new ATOM 0 HH22 ARG A 36 1.670 16.015 15.236 1.00 0.00 H new ATOM 535 N LYS A 37 1.738 8.115 11.084 1.00 0.00 N ATOM 536 CA LYS A 37 2.539 6.923 10.830 1.00 0.00 C ATOM 537 C LYS A 37 3.282 7.039 9.503 1.00 0.00 C ATOM 538 O LYS A 37 2.914 7.838 8.641 1.00 0.00 O ATOM 539 CB LYS A 37 1.649 5.678 10.822 1.00 0.00 C ATOM 540 CG LYS A 37 0.905 5.471 9.514 1.00 0.00 C ATOM 541 CD LYS A 37 0.322 4.071 9.419 1.00 0.00 C ATOM 542 CE LYS A 37 -0.768 3.850 10.457 1.00 0.00 C ATOM 543 NZ LYS A 37 -0.206 3.429 11.770 1.00 0.00 N ATOM 0 H LYS A 37 1.379 8.568 10.244 1.00 0.00 H new ATOM 0 HA LYS A 37 3.274 6.832 11.630 1.00 0.00 H new ATOM 0 HB2 LYS A 37 2.264 4.801 11.023 1.00 0.00 H new ATOM 0 HB3 LYS A 37 0.926 5.753 11.634 1.00 0.00 H new ATOM 0 HG2 LYS A 37 0.104 6.206 9.430 1.00 0.00 H new ATOM 0 HG3 LYS A 37 1.583 5.641 8.678 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -0.087 3.913 8.421 1.00 0.00 H new ATOM 0 HD3 LYS A 37 1.114 3.335 9.559 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -1.340 4.769 10.585 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -1.462 3.090 10.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -0.662 2.546 12.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 0.818 3.275 11.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -0.381 4.172 12.477 1.00 0.00 H new ATOM 557 N THR A 38 4.329 6.236 9.344 1.00 0.00 N ATOM 558 CA THR A 38 5.124 6.249 8.122 1.00 0.00 C ATOM 559 C THR A 38 5.556 4.840 7.733 1.00 0.00 C ATOM 560 O THR A 38 5.903 4.028 8.591 1.00 0.00 O ATOM 561 CB THR A 38 6.375 7.134 8.274 1.00 0.00 C ATOM 562 OG1 THR A 38 7.052 6.818 9.496 1.00 0.00 O ATOM 563 CG2 THR A 38 5.999 8.608 8.263 1.00 0.00 C ATOM 0 H THR A 38 4.646 5.568 10.046 1.00 0.00 H new ATOM 0 HA THR A 38 4.490 6.662 7.337 1.00 0.00 H new ATOM 0 HB THR A 38 7.037 6.938 7.431 1.00 0.00 H new ATOM 0 HG1 THR A 38 7.847 7.384 9.585 1.00 0.00 H new ATOM 0 HG21 THR A 38 6.899 9.214 8.372 1.00 0.00 H new ATOM 0 HG22 THR A 38 5.509 8.852 7.320 1.00 0.00 H new ATOM 0 HG23 THR A 38 5.319 8.816 9.089 1.00 0.00 H new ATOM 571 N GLN A 39 5.534 4.556 6.435 1.00 0.00 N ATOM 572 CA GLN A 39 5.925 3.244 5.933 1.00 0.00 C ATOM 573 C GLN A 39 6.671 3.368 4.608 1.00 0.00 C ATOM 574 O GLN A 39 6.793 4.460 4.053 1.00 0.00 O ATOM 575 CB GLN A 39 4.693 2.355 5.757 1.00 0.00 C ATOM 576 CG GLN A 39 3.629 2.960 4.856 1.00 0.00 C ATOM 577 CD GLN A 39 2.440 2.041 4.657 1.00 0.00 C ATOM 578 OE1 GLN A 39 1.941 1.438 5.607 1.00 0.00 O ATOM 579 NE2 GLN A 39 1.979 1.928 3.416 1.00 0.00 N ATOM 0 H GLN A 39 5.250 5.217 5.712 1.00 0.00 H new ATOM 0 HA GLN A 39 6.593 2.787 6.663 1.00 0.00 H new ATOM 0 HB2 GLN A 39 5.004 1.395 5.344 1.00 0.00 H new ATOM 0 HB3 GLN A 39 4.257 2.155 6.736 1.00 0.00 H new ATOM 0 HG2 GLN A 39 3.287 3.902 5.286 1.00 0.00 H new ATOM 0 HG3 GLN A 39 4.069 3.193 3.886 1.00 0.00 H new ATOM 0 HE21 GLN A 39 2.423 2.446 2.658 1.00 0.00 H new ATOM 0 HE22 GLN A 39 1.181 1.323 3.221 1.00 0.00 H new ATOM 588 N TYR A 40 7.167 2.242 4.108 1.00 0.00 N ATOM 589 CA TYR A 40 7.903 2.224 2.849 1.00 0.00 C ATOM 590 C TYR A 40 6.980 1.888 1.682 1.00 0.00 C ATOM 591 O TYR A 40 6.985 2.569 0.657 1.00 0.00 O ATOM 592 CB TYR A 40 9.047 1.211 2.918 1.00 0.00 C ATOM 593 CG TYR A 40 10.346 1.798 3.424 1.00 0.00 C ATOM 594 CD1 TYR A 40 10.372 2.609 4.552 1.00 0.00 C ATOM 595 CD2 TYR A 40 11.547 1.542 2.774 1.00 0.00 C ATOM 596 CE1 TYR A 40 11.556 3.147 5.018 1.00 0.00 C ATOM 597 CE2 TYR A 40 12.736 2.075 3.233 1.00 0.00 C ATOM 598 CZ TYR A 40 12.735 2.877 4.355 1.00 0.00 C ATOM 599 OH TYR A 40 13.917 3.411 4.815 1.00 0.00 O ATOM 0 H TYR A 40 7.073 1.330 4.555 1.00 0.00 H new ATOM 0 HA TYR A 40 8.317 3.219 2.685 1.00 0.00 H new ATOM 0 HB2 TYR A 40 8.753 0.387 3.568 1.00 0.00 H new ATOM 0 HB3 TYR A 40 9.210 0.791 1.925 1.00 0.00 H new ATOM 0 HD1 TYR A 40 9.451 2.822 5.073 1.00 0.00 H new ATOM 0 HD2 TYR A 40 11.551 0.915 1.894 1.00 0.00 H new ATOM 0 HE1 TYR A 40 11.558 3.775 5.896 1.00 0.00 H new ATOM 0 HE2 TYR A 40 13.661 1.865 2.716 1.00 0.00 H new ATOM 0 HH TYR A 40 14.020 4.323 4.471 1.00 0.00 H new ATOM 609 N GLU A 41 6.189 0.833 1.847 1.00 0.00 N ATOM 610 CA GLU A 41 5.260 0.405 0.808 1.00 0.00 C ATOM 611 C GLU A 41 4.273 1.518 0.469 1.00 0.00 C ATOM 612 O GLU A 41 3.490 1.946 1.316 1.00 0.00 O ATOM 613 CB GLU A 41 4.501 -0.847 1.254 1.00 0.00 C ATOM 614 CG GLU A 41 3.555 -1.394 0.199 1.00 0.00 C ATOM 615 CD GLU A 41 3.287 -2.876 0.368 1.00 0.00 C ATOM 616 OE1 GLU A 41 4.230 -3.675 0.186 1.00 0.00 O ATOM 617 OE2 GLU A 41 2.134 -3.239 0.683 1.00 0.00 O ATOM 0 H GLU A 41 6.173 0.259 2.690 1.00 0.00 H new ATOM 0 HA GLU A 41 5.838 0.171 -0.086 1.00 0.00 H new ATOM 0 HB2 GLU A 41 5.220 -1.621 1.522 1.00 0.00 H new ATOM 0 HB3 GLU A 41 3.932 -0.615 2.155 1.00 0.00 H new ATOM 0 HG2 GLU A 41 2.611 -0.850 0.246 1.00 0.00 H new ATOM 0 HG3 GLU A 41 3.977 -1.215 -0.790 1.00 0.00 H new ATOM 624 N ASN A 42 4.317 1.982 -0.775 1.00 0.00 N ATOM 625 CA ASN A 42 3.427 3.046 -1.227 1.00 0.00 C ATOM 626 C ASN A 42 1.966 2.651 -1.035 1.00 0.00 C ATOM 627 O ASN A 42 1.569 1.509 -1.271 1.00 0.00 O ATOM 628 CB ASN A 42 3.691 3.369 -2.699 1.00 0.00 C ATOM 629 CG ASN A 42 3.079 4.692 -3.118 1.00 0.00 C ATOM 630 OD1 ASN A 42 1.764 4.702 -3.305 1.00 0.00 O flip ATOM 631 ND2 ASN A 42 3.780 5.692 -3.273 1.00 0.00 N flip ATOM 0 H ASN A 42 4.959 1.638 -1.489 1.00 0.00 H new ATOM 0 HA ASN A 42 3.627 3.933 -0.626 1.00 0.00 H new ATOM 0 HB2 ASN A 42 4.766 3.397 -2.875 1.00 0.00 H new ATOM 0 HB3 ASN A 42 3.287 2.571 -3.322 1.00 0.00 H new ATOM 0 HD21 ASN A 42 4.787 5.638 -3.118 1.00 0.00 H new ATOM 0 HD22 ASN A 42 3.354 6.574 -3.556 1.00 0.00 H new ATOM 638 N PRO A 43 1.145 3.617 -0.597 1.00 0.00 N ATOM 639 CA PRO A 43 -0.286 3.394 -0.365 1.00 0.00 C ATOM 640 C PRO A 43 -1.059 3.191 -1.663 1.00 0.00 C ATOM 641 O PRO A 43 -1.837 2.246 -1.792 1.00 0.00 O ATOM 642 CB PRO A 43 -0.736 4.682 0.330 1.00 0.00 C ATOM 643 CG PRO A 43 0.238 5.716 -0.119 1.00 0.00 C ATOM 644 CD PRO A 43 1.549 5.000 -0.295 1.00 0.00 C ATOM 0 HA PRO A 43 -0.469 2.492 0.218 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -1.755 4.949 0.048 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.724 4.571 1.414 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -0.084 6.176 -1.053 1.00 0.00 H new ATOM 0 HG3 PRO A 43 0.325 6.516 0.617 1.00 0.00 H new ATOM 0 HD2 PRO A 43 2.137 5.432 -1.104 1.00 0.00 H new ATOM 0 HD3 PRO A 43 2.160 5.052 0.606 1.00 0.00 H new ATOM 652 N VAL A 44 -0.839 4.083 -2.624 1.00 0.00 N ATOM 653 CA VAL A 44 -1.514 4.000 -3.913 1.00 0.00 C ATOM 654 C VAL A 44 -1.448 2.585 -4.478 1.00 0.00 C ATOM 655 O VAL A 44 -2.407 2.100 -5.081 1.00 0.00 O ATOM 656 CB VAL A 44 -0.899 4.976 -4.933 1.00 0.00 C ATOM 657 CG1 VAL A 44 -1.528 4.783 -6.304 1.00 0.00 C ATOM 658 CG2 VAL A 44 -1.063 6.413 -4.460 1.00 0.00 C ATOM 0 H VAL A 44 -0.198 4.871 -2.534 1.00 0.00 H new ATOM 0 HA VAL A 44 -2.555 4.273 -3.742 1.00 0.00 H new ATOM 0 HB VAL A 44 0.167 4.763 -5.016 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -1.081 5.481 -7.011 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -1.354 3.762 -6.643 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -2.601 4.967 -6.241 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -0.623 7.090 -5.193 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -2.123 6.640 -4.347 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -0.561 6.540 -3.501 1.00 0.00 H new ATOM 668 N LEU A 45 -0.312 1.927 -4.279 1.00 0.00 N ATOM 669 CA LEU A 45 -0.120 0.566 -4.767 1.00 0.00 C ATOM 670 C LEU A 45 -0.937 -0.428 -3.947 1.00 0.00 C ATOM 671 O LEU A 45 -1.618 -1.291 -4.499 1.00 0.00 O ATOM 672 CB LEU A 45 1.362 0.189 -4.718 1.00 0.00 C ATOM 673 CG LEU A 45 2.326 1.166 -5.392 1.00 0.00 C ATOM 674 CD1 LEU A 45 3.766 0.819 -5.047 1.00 0.00 C ATOM 675 CD2 LEU A 45 2.121 1.162 -6.900 1.00 0.00 C ATOM 0 H LEU A 45 0.491 2.314 -3.783 1.00 0.00 H new ATOM 0 HA LEU A 45 -0.465 0.526 -5.800 1.00 0.00 H new ATOM 0 HB2 LEU A 45 1.655 0.083 -3.673 1.00 0.00 H new ATOM 0 HB3 LEU A 45 1.483 -0.789 -5.184 1.00 0.00 H new ATOM 0 HG LEU A 45 2.117 2.169 -5.019 1.00 0.00 H new ATOM 0 HD11 LEU A 45 4.437 1.525 -5.536 1.00 0.00 H new ATOM 0 HD12 LEU A 45 3.905 0.874 -3.967 1.00 0.00 H new ATOM 0 HD13 LEU A 45 3.989 -0.191 -5.391 1.00 0.00 H new ATOM 0 HD21 LEU A 45 2.815 1.863 -7.363 1.00 0.00 H new ATOM 0 HD22 LEU A 45 2.303 0.160 -7.289 1.00 0.00 H new ATOM 0 HD23 LEU A 45 1.098 1.460 -7.129 1.00 0.00 H new ATOM 687 N GLU A 46 -0.864 -0.297 -2.626 1.00 0.00 N ATOM 688 CA GLU A 46 -1.598 -1.183 -1.730 1.00 0.00 C ATOM 689 C GLU A 46 -3.093 -1.150 -2.036 1.00 0.00 C ATOM 690 O GLU A 46 -3.683 -2.162 -2.413 1.00 0.00 O ATOM 691 CB GLU A 46 -1.356 -0.786 -0.273 1.00 0.00 C ATOM 692 CG GLU A 46 -2.262 -1.504 0.713 1.00 0.00 C ATOM 693 CD GLU A 46 -1.718 -2.858 1.125 1.00 0.00 C ATOM 694 OE1 GLU A 46 -0.795 -2.895 1.966 1.00 0.00 O ATOM 695 OE2 GLU A 46 -2.214 -3.881 0.608 1.00 0.00 O ATOM 0 H GLU A 46 -0.305 0.413 -2.153 1.00 0.00 H new ATOM 0 HA GLU A 46 -1.235 -2.199 -1.887 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -0.317 -0.994 -0.017 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -1.501 0.289 -0.170 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -2.392 -0.884 1.600 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -3.248 -1.633 0.267 1.00 0.00 H new ATOM 702 N ALA A 47 -3.699 0.021 -1.871 1.00 0.00 N ATOM 703 CA ALA A 47 -5.123 0.188 -2.130 1.00 0.00 C ATOM 704 C ALA A 47 -5.496 -0.344 -3.510 1.00 0.00 C ATOM 705 O ALA A 47 -6.315 -1.255 -3.635 1.00 0.00 O ATOM 706 CB ALA A 47 -5.515 1.653 -2.004 1.00 0.00 C ATOM 0 H ALA A 47 -3.225 0.869 -1.559 1.00 0.00 H new ATOM 0 HA ALA A 47 -5.672 -0.389 -1.386 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -6.582 1.762 -2.200 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -5.294 2.003 -0.996 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -4.951 2.244 -2.726 1.00 0.00 H new ATOM 712 N LYS A 48 -4.890 0.229 -4.544 1.00 0.00 N ATOM 713 CA LYS A 48 -5.157 -0.187 -5.915 1.00 0.00 C ATOM 714 C LYS A 48 -4.894 -1.679 -6.092 1.00 0.00 C ATOM 715 O LYS A 48 -5.312 -2.280 -7.081 1.00 0.00 O ATOM 716 CB LYS A 48 -4.291 0.613 -6.891 1.00 0.00 C ATOM 717 CG LYS A 48 -2.961 -0.050 -7.208 1.00 0.00 C ATOM 718 CD LYS A 48 -1.983 0.933 -7.829 1.00 0.00 C ATOM 719 CE LYS A 48 -2.417 1.343 -9.228 1.00 0.00 C ATOM 720 NZ LYS A 48 -1.870 0.429 -10.269 1.00 0.00 N ATOM 0 H LYS A 48 -4.210 0.984 -4.458 1.00 0.00 H new ATOM 0 HA LYS A 48 -6.208 0.007 -6.128 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -4.844 0.760 -7.818 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -4.104 1.602 -6.472 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -2.533 -0.463 -6.295 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -3.123 -0.884 -7.891 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -1.905 1.818 -7.197 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -0.991 0.483 -7.872 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -3.506 1.347 -9.284 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -2.084 2.361 -9.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -2.189 0.742 -11.208 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -0.831 0.444 -10.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -2.208 -0.539 -10.094 1.00 0.00 H new ATOM 734 N ARG A 49 -4.200 -2.272 -5.125 1.00 0.00 N ATOM 735 CA ARG A 49 -3.883 -3.694 -5.174 1.00 0.00 C ATOM 736 C ARG A 49 -4.930 -4.511 -4.423 1.00 0.00 C ATOM 737 O ARG A 49 -5.283 -5.616 -4.835 1.00 0.00 O ATOM 738 CB ARG A 49 -2.497 -3.949 -4.578 1.00 0.00 C ATOM 739 CG ARG A 49 -2.087 -5.413 -4.595 1.00 0.00 C ATOM 740 CD ARG A 49 -0.575 -5.568 -4.542 1.00 0.00 C ATOM 741 NE ARG A 49 -0.145 -6.891 -4.989 1.00 0.00 N ATOM 742 CZ ARG A 49 -0.204 -7.978 -4.229 1.00 0.00 C ATOM 743 NH1 ARG A 49 -0.674 -7.902 -2.991 1.00 0.00 N ATOM 744 NH2 ARG A 49 0.206 -9.146 -4.706 1.00 0.00 N ATOM 0 H ARG A 49 -3.847 -1.789 -4.299 1.00 0.00 H new ATOM 0 HA ARG A 49 -3.885 -4.006 -6.218 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -1.760 -3.368 -5.132 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -2.481 -3.588 -3.550 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -2.537 -5.928 -3.746 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -2.471 -5.889 -5.497 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -0.110 -4.805 -5.167 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -0.229 -5.399 -3.522 1.00 0.00 H new ATOM 0 HE ARG A 49 0.220 -6.985 -5.937 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -0.992 -7.006 -2.620 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -0.718 -8.739 -2.410 1.00 0.00 H new ATOM 0 HH21 ARG A 49 0.567 -9.210 -5.658 1.00 0.00 H new ATOM 0 HH22 ARG A 49 0.160 -9.980 -4.121 1.00 0.00 H new ATOM 758 N LYS A 50 -5.423 -3.960 -3.319 1.00 0.00 N ATOM 759 CA LYS A 50 -6.430 -4.636 -2.510 1.00 0.00 C ATOM 760 C LYS A 50 -7.834 -4.176 -2.892 1.00 0.00 C ATOM 761 O LYS A 50 -8.828 -4.696 -2.386 1.00 0.00 O ATOM 762 CB LYS A 50 -6.182 -4.371 -1.024 1.00 0.00 C ATOM 763 CG LYS A 50 -6.243 -2.900 -0.650 1.00 0.00 C ATOM 764 CD LYS A 50 -5.926 -2.685 0.821 1.00 0.00 C ATOM 765 CE LYS A 50 -6.964 -3.342 1.717 1.00 0.00 C ATOM 766 NZ LYS A 50 -6.977 -2.746 3.081 1.00 0.00 N ATOM 0 H LYS A 50 -5.141 -3.046 -2.964 1.00 0.00 H new ATOM 0 HA LYS A 50 -6.353 -5.707 -2.700 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -6.921 -4.917 -0.438 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -5.203 -4.766 -0.751 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -5.536 -2.339 -1.261 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -7.236 -2.509 -0.870 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -4.940 -3.093 1.045 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -5.885 -1.617 1.033 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -7.951 -3.238 1.266 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -6.757 -4.410 1.789 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -7.698 -3.221 3.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -6.043 -2.867 3.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -7.199 -1.732 3.015 1.00 0.00 H new