USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 218 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 29 THR OG1 : rot 102:sc= 0.0407 USER MOD Set 1.2: A 31 THR OG1 : rot -0:sc= 1.05 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot -66:sc= 0.993 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -177:sc= 0.0022 (180deg=-0.00691) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -0.532 K(o=-0.53,f=-5.4!) USER MOD Single : A 27 HIS : no HD1:sc= -0.264 K(o=-0.26,f=-2.6) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 THR OG1 : rot 37:sc= 0.445 USER MOD Single : A 33 SER OG : rot 180:sc= -0.037 USER MOD Single : A 36 HIS : no HD1:sc= 0 X(o=0,f=-0.018) USER MOD ----------------------------------------------------------------- ATOM 85 N PRO A 9 4.987 -0.113 -10.141 1.00 0.00 N ATOM 86 CA PRO A 9 6.296 -0.288 -10.776 1.00 0.00 C ATOM 87 C PRO A 9 7.447 -0.109 -9.792 1.00 0.00 C ATOM 88 O PRO A 9 7.379 0.723 -8.887 1.00 0.00 O ATOM 89 CB PRO A 9 6.325 0.814 -11.839 1.00 0.00 C ATOM 90 CG PRO A 9 5.393 1.858 -11.327 1.00 0.00 C ATOM 91 CD PRO A 9 4.315 1.121 -10.581 1.00 0.00 C ATOM 0 HA PRO A 9 6.422 -1.293 -11.180 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.331 1.211 -11.970 1.00 0.00 H new ATOM 0 HB3 PRO A 9 6.002 0.437 -12.809 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.912 2.557 -10.672 1.00 0.00 H new ATOM 0 HG3 PRO A 9 4.972 2.441 -12.146 1.00 0.00 H new ATOM 0 HD2 PRO A 9 3.944 1.700 -9.735 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.459 0.906 -11.220 1.00 0.00 H new ATOM 99 N TYR A 10 8.504 -0.894 -9.976 1.00 0.00 N ATOM 100 CA TYR A 10 9.669 -0.823 -9.102 1.00 0.00 C ATOM 101 C TYR A 10 10.072 0.626 -8.848 1.00 0.00 C ATOM 102 O TYR A 10 10.325 1.386 -9.782 1.00 0.00 O ATOM 103 CB TYR A 10 10.841 -1.589 -9.718 1.00 0.00 C ATOM 104 CG TYR A 10 12.099 -1.546 -8.881 1.00 0.00 C ATOM 105 CD1 TYR A 10 12.784 -0.354 -8.680 1.00 0.00 C ATOM 106 CD2 TYR A 10 12.603 -2.698 -8.289 1.00 0.00 C ATOM 107 CE1 TYR A 10 13.934 -0.310 -7.917 1.00 0.00 C ATOM 108 CE2 TYR A 10 13.752 -2.664 -7.523 1.00 0.00 C ATOM 109 CZ TYR A 10 14.414 -1.468 -7.340 1.00 0.00 C ATOM 110 OH TYR A 10 15.559 -1.428 -6.577 1.00 0.00 O ATOM 0 H TYR A 10 8.577 -1.586 -10.722 1.00 0.00 H new ATOM 0 HA TYR A 10 9.405 -1.280 -8.148 1.00 0.00 H new ATOM 0 HB2 TYR A 10 10.548 -2.628 -9.865 1.00 0.00 H new ATOM 0 HB3 TYR A 10 11.056 -1.176 -10.704 1.00 0.00 H new ATOM 0 HD1 TYR A 10 12.410 0.555 -9.129 1.00 0.00 H new ATOM 0 HD2 TYR A 10 12.087 -3.636 -8.430 1.00 0.00 H new ATOM 0 HE1 TYR A 10 14.455 0.625 -7.773 1.00 0.00 H new ATOM 0 HE2 TYR A 10 14.130 -3.569 -7.070 1.00 0.00 H new ATOM 0 HH TYR A 10 15.761 -2.327 -6.243 1.00 0.00 H new ATOM 120 N GLY A 11 10.130 1.003 -7.574 1.00 0.00 N ATOM 121 CA GLY A 11 10.503 2.359 -7.218 1.00 0.00 C ATOM 122 C GLY A 11 9.383 3.103 -6.517 1.00 0.00 C ATOM 123 O GLY A 11 9.623 3.840 -5.560 1.00 0.00 O ATOM 0 H GLY A 11 9.925 0.393 -6.782 1.00 0.00 H new ATOM 0 HA2 GLY A 11 11.379 2.333 -6.570 1.00 0.00 H new ATOM 0 HA3 GLY A 11 10.788 2.903 -8.119 1.00 0.00 H new ATOM 127 N TRP A 12 8.159 2.912 -6.994 1.00 0.00 N ATOM 128 CA TRP A 12 6.998 3.572 -6.407 1.00 0.00 C ATOM 129 C TRP A 12 6.382 2.715 -5.307 1.00 0.00 C ATOM 130 O TRP A 12 6.631 1.512 -5.234 1.00 0.00 O ATOM 131 CB TRP A 12 5.955 3.869 -7.485 1.00 0.00 C ATOM 132 CG TRP A 12 6.398 4.908 -8.470 1.00 0.00 C ATOM 133 CD1 TRP A 12 7.073 4.695 -9.638 1.00 0.00 C ATOM 134 CD2 TRP A 12 6.198 6.322 -8.372 1.00 0.00 C ATOM 135 NE1 TRP A 12 7.304 5.892 -10.272 1.00 0.00 N ATOM 136 CE2 TRP A 12 6.777 6.905 -9.516 1.00 0.00 C ATOM 137 CE3 TRP A 12 5.584 7.152 -7.430 1.00 0.00 C ATOM 138 CZ2 TRP A 12 6.760 8.279 -9.740 1.00 0.00 C ATOM 139 CZ3 TRP A 12 5.569 8.516 -7.654 1.00 0.00 C ATOM 140 CH2 TRP A 12 6.153 9.069 -8.801 1.00 0.00 C ATOM 0 H TRP A 12 7.944 2.306 -7.786 1.00 0.00 H new ATOM 0 HA TRP A 12 7.330 4.511 -5.965 1.00 0.00 H new ATOM 0 HB2 TRP A 12 5.723 2.948 -8.019 1.00 0.00 H new ATOM 0 HB3 TRP A 12 5.033 4.201 -7.007 1.00 0.00 H new ATOM 0 HD1 TRP A 12 7.380 3.728 -10.009 1.00 0.00 H new ATOM 0 HE1 TRP A 12 7.789 6.007 -11.162 1.00 0.00 H new ATOM 0 HE3 TRP A 12 5.130 6.735 -6.543 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 7.210 8.707 -10.624 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 5.099 9.167 -6.932 1.00 0.00 H new ATOM 0 HH2 TRP A 12 6.124 10.139 -8.947 1.00 0.00 H new ATOM 151 N GLU A 13 5.577 3.341 -4.455 1.00 0.00 N ATOM 152 CA GLU A 13 4.926 2.633 -3.359 1.00 0.00 C ATOM 153 C GLU A 13 3.677 3.377 -2.896 1.00 0.00 C ATOM 154 O GLU A 13 3.726 4.572 -2.605 1.00 0.00 O ATOM 155 CB GLU A 13 5.894 2.461 -2.187 1.00 0.00 C ATOM 156 CG GLU A 13 5.280 1.760 -0.987 1.00 0.00 C ATOM 157 CD GLU A 13 5.948 2.143 0.319 1.00 0.00 C ATOM 158 OE1 GLU A 13 6.271 3.338 0.491 1.00 0.00 O ATOM 159 OE2 GLU A 13 6.148 1.251 1.168 1.00 0.00 O ATOM 0 H GLU A 13 5.360 4.337 -4.502 1.00 0.00 H new ATOM 0 HA GLU A 13 4.628 1.649 -3.722 1.00 0.00 H new ATOM 0 HB2 GLU A 13 6.761 1.893 -2.524 1.00 0.00 H new ATOM 0 HB3 GLU A 13 6.255 3.442 -1.878 1.00 0.00 H new ATOM 0 HG2 GLU A 13 4.219 2.004 -0.933 1.00 0.00 H new ATOM 0 HG3 GLU A 13 5.353 0.681 -1.125 1.00 0.00 H new ATOM 166 N GLU A 14 2.559 2.661 -2.832 1.00 0.00 N ATOM 167 CA GLU A 14 1.296 3.254 -2.406 1.00 0.00 C ATOM 168 C GLU A 14 1.274 3.459 -0.894 1.00 0.00 C ATOM 169 O GLU A 14 1.270 2.497 -0.127 1.00 0.00 O ATOM 170 CB GLU A 14 0.123 2.369 -2.829 1.00 0.00 C ATOM 171 CG GLU A 14 -0.430 2.706 -4.204 1.00 0.00 C ATOM 172 CD GLU A 14 -1.911 2.408 -4.326 1.00 0.00 C ATOM 173 OE1 GLU A 14 -2.587 2.312 -3.280 1.00 0.00 O ATOM 174 OE2 GLU A 14 -2.395 2.269 -5.469 1.00 0.00 O ATOM 0 H GLU A 14 2.502 1.671 -3.069 1.00 0.00 H new ATOM 0 HA GLU A 14 1.200 4.227 -2.889 1.00 0.00 H new ATOM 0 HB2 GLU A 14 0.444 1.327 -2.821 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.675 2.462 -2.093 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -0.257 3.762 -4.412 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.114 2.139 -4.959 1.00 0.00 H new ATOM 181 N ALA A 15 1.261 4.720 -0.473 1.00 0.00 N ATOM 182 CA ALA A 15 1.237 5.051 0.946 1.00 0.00 C ATOM 183 C ALA A 15 0.015 5.895 1.293 1.00 0.00 C ATOM 184 O ALA A 15 -0.288 6.875 0.611 1.00 0.00 O ATOM 185 CB ALA A 15 2.514 5.781 1.339 1.00 0.00 C ATOM 0 H ALA A 15 1.267 5.529 -1.095 1.00 0.00 H new ATOM 0 HA ALA A 15 1.175 4.120 1.510 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.483 6.022 2.401 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.375 5.143 1.137 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.600 6.701 0.760 1.00 0.00 H new ATOM 191 N TYR A 16 -0.682 5.509 2.355 1.00 0.00 N ATOM 192 CA TYR A 16 -1.874 6.228 2.790 1.00 0.00 C ATOM 193 C TYR A 16 -1.567 7.109 3.997 1.00 0.00 C ATOM 194 O TYR A 16 -0.614 6.862 4.736 1.00 0.00 O ATOM 195 CB TYR A 16 -2.993 5.244 3.133 1.00 0.00 C ATOM 196 CG TYR A 16 -3.344 4.307 2.000 1.00 0.00 C ATOM 197 CD1 TYR A 16 -2.453 3.327 1.580 1.00 0.00 C ATOM 198 CD2 TYR A 16 -4.568 4.401 1.349 1.00 0.00 C ATOM 199 CE1 TYR A 16 -2.769 2.470 0.545 1.00 0.00 C ATOM 200 CE2 TYR A 16 -4.894 3.546 0.313 1.00 0.00 C ATOM 201 CZ TYR A 16 -3.991 2.583 -0.085 1.00 0.00 C ATOM 202 OH TYR A 16 -4.310 1.729 -1.116 1.00 0.00 O ATOM 0 H TYR A 16 -0.443 4.702 2.931 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.202 6.867 1.970 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -2.695 4.656 4.001 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -3.883 5.804 3.419 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.496 3.234 2.072 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -5.277 5.155 1.658 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.063 1.715 0.230 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -5.850 3.632 -0.182 1.00 0.00 H new ATOM 0 HH TYR A 16 -3.716 1.899 -1.877 1.00 0.00 H new ATOM 212 N THR A 17 -2.385 8.140 4.192 1.00 0.00 N ATOM 213 CA THR A 17 -2.203 9.059 5.309 1.00 0.00 C ATOM 214 C THR A 17 -3.068 8.658 6.498 1.00 0.00 C ATOM 215 O THR A 17 -4.035 7.911 6.349 1.00 0.00 O ATOM 216 CB THR A 17 -2.542 10.506 4.906 1.00 0.00 C ATOM 217 OG1 THR A 17 -3.909 10.590 4.487 1.00 0.00 O ATOM 218 CG2 THR A 17 -1.633 10.983 3.784 1.00 0.00 C ATOM 0 H THR A 17 -3.179 8.359 3.591 1.00 0.00 H new ATOM 0 HA THR A 17 -1.152 9.006 5.594 1.00 0.00 H new ATOM 0 HB THR A 17 -2.388 11.147 5.774 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.117 11.514 4.234 1.00 0.00 H new ATOM 0 HG21 THR A 17 -1.892 12.008 3.517 1.00 0.00 H new ATOM 0 HG22 THR A 17 -0.595 10.946 4.116 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.759 10.338 2.914 1.00 0.00 H new ATOM 226 N ALA A 18 -2.715 9.159 7.677 1.00 0.00 N ATOM 227 CA ALA A 18 -3.462 8.855 8.891 1.00 0.00 C ATOM 228 C ALA A 18 -4.961 9.021 8.669 1.00 0.00 C ATOM 229 O ALA A 18 -5.772 8.386 9.344 1.00 0.00 O ATOM 230 CB ALA A 18 -2.994 9.743 10.035 1.00 0.00 C ATOM 0 H ALA A 18 -1.916 9.777 7.817 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.273 7.814 9.153 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.560 9.505 10.935 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.933 9.572 10.218 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.153 10.789 9.772 1.00 0.00 H new ATOM 236 N ASP A 19 -5.323 9.878 7.721 1.00 0.00 N ATOM 237 CA ASP A 19 -6.726 10.127 7.410 1.00 0.00 C ATOM 238 C ASP A 19 -7.315 8.978 6.598 1.00 0.00 C ATOM 239 O ASP A 19 -8.437 8.540 6.848 1.00 0.00 O ATOM 240 CB ASP A 19 -6.874 11.440 6.640 1.00 0.00 C ATOM 241 CG ASP A 19 -6.524 12.650 7.484 1.00 0.00 C ATOM 242 OD1 ASP A 19 -5.373 12.727 7.961 1.00 0.00 O ATOM 243 OD2 ASP A 19 -7.402 13.519 7.669 1.00 0.00 O ATOM 0 H ASP A 19 -4.664 10.412 7.154 1.00 0.00 H new ATOM 0 HA ASP A 19 -7.273 10.202 8.350 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -6.231 11.416 5.760 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -7.899 11.534 6.283 1.00 0.00 H new ATOM 248 N GLY A 20 -6.550 8.494 5.624 1.00 0.00 N ATOM 249 CA GLY A 20 -7.014 7.401 4.790 1.00 0.00 C ATOM 250 C GLY A 20 -6.681 7.607 3.326 1.00 0.00 C ATOM 251 O GLY A 20 -6.619 6.649 2.555 1.00 0.00 O ATOM 0 H GLY A 20 -5.617 8.839 5.398 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -6.565 6.469 5.134 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -8.093 7.295 4.903 1.00 0.00 H new ATOM 255 N ILE A 21 -6.466 8.861 2.940 1.00 0.00 N ATOM 256 CA ILE A 21 -6.138 9.189 1.559 1.00 0.00 C ATOM 257 C ILE A 21 -5.009 8.307 1.037 1.00 0.00 C ATOM 258 O ILE A 21 -4.240 7.740 1.814 1.00 0.00 O ATOM 259 CB ILE A 21 -5.730 10.667 1.413 1.00 0.00 C ATOM 260 CG1 ILE A 21 -6.900 11.581 1.784 1.00 0.00 C ATOM 261 CG2 ILE A 21 -5.260 10.949 -0.007 1.00 0.00 C ATOM 262 CD1 ILE A 21 -6.484 13.006 2.074 1.00 0.00 C ATOM 0 H ILE A 21 -6.513 9.666 3.565 1.00 0.00 H new ATOM 0 HA ILE A 21 -7.037 9.009 0.970 1.00 0.00 H new ATOM 0 HB ILE A 21 -4.905 10.870 2.095 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -7.623 11.581 0.969 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -7.406 11.173 2.659 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -4.975 11.997 -0.095 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.401 10.319 -0.238 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -6.067 10.733 -0.707 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -7.364 13.597 2.330 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -5.784 13.018 2.909 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -6.005 13.432 1.192 1.00 0.00 H new ATOM 274 N LYS A 22 -4.913 8.197 -0.283 1.00 0.00 N ATOM 275 CA LYS A 22 -3.875 7.387 -0.911 1.00 0.00 C ATOM 276 C LYS A 22 -3.022 8.231 -1.853 1.00 0.00 C ATOM 277 O LYS A 22 -3.546 8.993 -2.665 1.00 0.00 O ATOM 278 CB LYS A 22 -4.503 6.223 -1.679 1.00 0.00 C ATOM 279 CG LYS A 22 -3.525 5.492 -2.583 1.00 0.00 C ATOM 280 CD LYS A 22 -3.500 6.092 -3.978 1.00 0.00 C ATOM 281 CE LYS A 22 -4.730 5.694 -4.779 1.00 0.00 C ATOM 282 NZ LYS A 22 -5.109 6.739 -5.770 1.00 0.00 N ATOM 0 H LYS A 22 -5.542 8.659 -0.940 1.00 0.00 H new ATOM 0 HA LYS A 22 -3.233 6.991 -0.125 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.925 5.514 -0.966 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.329 6.600 -2.281 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.526 5.535 -2.150 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.801 4.439 -2.644 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.447 7.178 -3.907 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.602 5.763 -4.501 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.537 4.755 -5.297 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.564 5.518 -4.100 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -5.981 6.453 -6.260 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.268 7.642 -5.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.343 6.853 -6.464 1.00 0.00 H new ATOM 296 N TYR A 23 -1.706 8.088 -1.739 1.00 0.00 N ATOM 297 CA TYR A 23 -0.781 8.838 -2.580 1.00 0.00 C ATOM 298 C TYR A 23 0.360 7.947 -3.064 1.00 0.00 C ATOM 299 O TYR A 23 0.624 6.890 -2.490 1.00 0.00 O ATOM 300 CB TYR A 23 -0.217 10.035 -1.813 1.00 0.00 C ATOM 301 CG TYR A 23 0.626 9.647 -0.619 1.00 0.00 C ATOM 302 CD1 TYR A 23 0.042 9.403 0.618 1.00 0.00 C ATOM 303 CD2 TYR A 23 2.006 9.526 -0.728 1.00 0.00 C ATOM 304 CE1 TYR A 23 0.808 9.049 1.712 1.00 0.00 C ATOM 305 CE2 TYR A 23 2.779 9.171 0.360 1.00 0.00 C ATOM 306 CZ TYR A 23 2.176 8.933 1.578 1.00 0.00 C ATOM 307 OH TYR A 23 2.944 8.581 2.664 1.00 0.00 O ATOM 0 H TYR A 23 -1.256 7.460 -1.073 1.00 0.00 H new ATOM 0 HA TYR A 23 -1.331 9.198 -3.449 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.385 10.639 -2.491 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -1.043 10.662 -1.476 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -1.029 9.492 0.726 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.482 9.713 -1.679 1.00 0.00 H new ATOM 0 HE1 TYR A 23 0.338 8.864 2.667 1.00 0.00 H new ATOM 0 HE2 TYR A 23 3.850 9.080 0.258 1.00 0.00 H new ATOM 0 HH TYR A 23 3.887 8.543 2.399 1.00 0.00 H new ATOM 317 N PHE A 24 1.033 8.382 -4.124 1.00 0.00 N ATOM 318 CA PHE A 24 2.145 7.625 -4.687 1.00 0.00 C ATOM 319 C PHE A 24 3.478 8.284 -4.347 1.00 0.00 C ATOM 320 O PHE A 24 3.648 9.491 -4.520 1.00 0.00 O ATOM 321 CB PHE A 24 1.993 7.508 -6.205 1.00 0.00 C ATOM 322 CG PHE A 24 0.694 6.886 -6.631 1.00 0.00 C ATOM 323 CD1 PHE A 24 -0.481 7.619 -6.607 1.00 0.00 C ATOM 324 CD2 PHE A 24 0.649 5.568 -7.057 1.00 0.00 C ATOM 325 CE1 PHE A 24 -1.677 7.049 -6.999 1.00 0.00 C ATOM 326 CE2 PHE A 24 -0.545 4.992 -7.450 1.00 0.00 C ATOM 327 CZ PHE A 24 -1.709 5.735 -7.422 1.00 0.00 C ATOM 0 H PHE A 24 0.828 9.255 -4.610 1.00 0.00 H new ATOM 0 HA PHE A 24 2.131 6.627 -4.250 1.00 0.00 H new ATOM 0 HB2 PHE A 24 2.074 8.501 -6.648 1.00 0.00 H new ATOM 0 HB3 PHE A 24 2.818 6.915 -6.600 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -0.462 8.648 -6.278 1.00 0.00 H new ATOM 0 HD2 PHE A 24 1.557 4.984 -7.082 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -2.586 7.631 -6.975 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -0.567 3.963 -7.778 1.00 0.00 H new ATOM 0 HZ PHE A 24 -2.643 5.289 -7.731 1.00 0.00 H new ATOM 337 N ILE A 25 4.421 7.483 -3.861 1.00 0.00 N ATOM 338 CA ILE A 25 5.739 7.987 -3.497 1.00 0.00 C ATOM 339 C ILE A 25 6.843 7.141 -4.122 1.00 0.00 C ATOM 340 O ILE A 25 6.737 5.918 -4.191 1.00 0.00 O ATOM 341 CB ILE A 25 5.929 8.013 -1.969 1.00 0.00 C ATOM 342 CG1 ILE A 25 7.307 8.577 -1.615 1.00 0.00 C ATOM 343 CG2 ILE A 25 5.758 6.616 -1.390 1.00 0.00 C ATOM 344 CD1 ILE A 25 7.465 8.907 -0.147 1.00 0.00 C ATOM 0 H ILE A 25 4.296 6.482 -3.710 1.00 0.00 H new ATOM 0 HA ILE A 25 5.805 9.005 -3.880 1.00 0.00 H new ATOM 0 HB ILE A 25 5.168 8.661 -1.534 1.00 0.00 H new ATOM 0 HG12 ILE A 25 8.071 7.854 -1.901 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.484 9.478 -2.203 1.00 0.00 H new ATOM 0 HG21 ILE A 25 5.895 6.651 -0.309 1.00 0.00 H new ATOM 0 HG22 ILE A 25 4.757 6.248 -1.617 1.00 0.00 H new ATOM 0 HG23 ILE A 25 6.499 5.947 -1.828 1.00 0.00 H new ATOM 0 HD11 ILE A 25 8.465 9.302 0.032 1.00 0.00 H new ATOM 0 HD12 ILE A 25 6.724 9.653 0.140 1.00 0.00 H new ATOM 0 HD13 ILE A 25 7.320 8.004 0.447 1.00 0.00 H new ATOM 356 N ASN A 26 7.903 7.803 -4.575 1.00 0.00 N ATOM 357 CA ASN A 26 9.029 7.111 -5.193 1.00 0.00 C ATOM 358 C ASN A 26 10.252 7.141 -4.282 1.00 0.00 C ATOM 359 O ASN A 26 10.991 8.125 -4.247 1.00 0.00 O ATOM 360 CB ASN A 26 9.368 7.749 -6.541 1.00 0.00 C ATOM 361 CG ASN A 26 10.171 6.823 -7.434 1.00 0.00 C ATOM 362 OD1 ASN A 26 11.139 6.204 -6.994 1.00 0.00 O ATOM 363 ND2 ASN A 26 9.770 6.724 -8.696 1.00 0.00 N ATOM 0 H ASN A 26 8.006 8.817 -4.526 1.00 0.00 H new ATOM 0 HA ASN A 26 8.742 6.072 -5.352 1.00 0.00 H new ATOM 0 HB2 ASN A 26 8.445 8.029 -7.049 1.00 0.00 H new ATOM 0 HB3 ASN A 26 9.932 8.667 -6.374 1.00 0.00 H new ATOM 0 HD21 ASN A 26 10.271 6.116 -9.344 1.00 0.00 H new ATOM 0 HD22 ASN A 26 8.961 7.256 -9.017 1.00 0.00 H new ATOM 370 N HIS A 27 10.461 6.054 -3.545 1.00 0.00 N ATOM 371 CA HIS A 27 11.596 5.954 -2.634 1.00 0.00 C ATOM 372 C HIS A 27 12.902 6.264 -3.358 1.00 0.00 C ATOM 373 O HIS A 27 13.762 6.972 -2.833 1.00 0.00 O ATOM 374 CB HIS A 27 11.660 4.557 -2.017 1.00 0.00 C ATOM 375 CG HIS A 27 10.595 4.304 -0.995 1.00 0.00 C ATOM 376 ND1 HIS A 27 10.285 5.200 0.006 1.00 0.00 N ATOM 377 CD2 HIS A 27 9.765 3.248 -0.823 1.00 0.00 C ATOM 378 CE1 HIS A 27 9.311 4.706 0.750 1.00 0.00 C ATOM 379 NE2 HIS A 27 8.978 3.522 0.268 1.00 0.00 N ATOM 0 H HIS A 27 9.859 5.230 -3.561 1.00 0.00 H new ATOM 0 HA HIS A 27 11.459 6.687 -1.839 1.00 0.00 H new ATOM 0 HB2 HIS A 27 11.575 3.814 -2.810 1.00 0.00 H new ATOM 0 HB3 HIS A 27 12.637 4.418 -1.554 1.00 0.00 H new ATOM 0 HD2 HIS A 27 9.729 2.356 -1.431 1.00 0.00 H new ATOM 0 HE1 HIS A 27 8.863 5.188 1.606 1.00 0.00 H new ATOM 0 HE2 HIS A 27 8.254 2.911 0.645 1.00 0.00 H new ATOM 387 N VAL A 28 13.045 5.729 -4.566 1.00 0.00 N ATOM 388 CA VAL A 28 14.247 5.949 -5.363 1.00 0.00 C ATOM 389 C VAL A 28 14.605 7.429 -5.419 1.00 0.00 C ATOM 390 O VAL A 28 15.781 7.797 -5.396 1.00 0.00 O ATOM 391 CB VAL A 28 14.074 5.418 -6.798 1.00 0.00 C ATOM 392 CG1 VAL A 28 15.368 5.568 -7.583 1.00 0.00 C ATOM 393 CG2 VAL A 28 13.618 3.967 -6.778 1.00 0.00 C ATOM 0 H VAL A 28 12.344 5.140 -5.015 1.00 0.00 H new ATOM 0 HA VAL A 28 15.054 5.401 -4.877 1.00 0.00 H new ATOM 0 HB VAL A 28 13.305 6.010 -7.295 1.00 0.00 H new ATOM 0 HG11 VAL A 28 15.226 5.187 -8.594 1.00 0.00 H new ATOM 0 HG12 VAL A 28 15.647 6.621 -7.627 1.00 0.00 H new ATOM 0 HG13 VAL A 28 16.160 5.003 -7.091 1.00 0.00 H new ATOM 0 HG21 VAL A 28 13.501 3.608 -7.801 1.00 0.00 H new ATOM 0 HG22 VAL A 28 14.362 3.359 -6.263 1.00 0.00 H new ATOM 0 HG23 VAL A 28 12.664 3.893 -6.256 1.00 0.00 H new ATOM 403 N THR A 29 13.584 8.277 -5.494 1.00 0.00 N ATOM 404 CA THR A 29 13.791 9.719 -5.555 1.00 0.00 C ATOM 405 C THR A 29 13.041 10.430 -4.434 1.00 0.00 C ATOM 406 O THR A 29 12.792 11.632 -4.508 1.00 0.00 O ATOM 407 CB THR A 29 13.335 10.295 -6.909 1.00 0.00 C ATOM 408 OG1 THR A 29 12.089 9.706 -7.297 1.00 0.00 O ATOM 409 CG2 THR A 29 14.380 10.040 -7.985 1.00 0.00 C ATOM 0 H THR A 29 12.605 7.990 -5.514 1.00 0.00 H new ATOM 0 HA THR A 29 14.861 9.890 -5.438 1.00 0.00 H new ATOM 0 HB THR A 29 13.208 11.372 -6.797 1.00 0.00 H new ATOM 0 HG1 THR A 29 11.359 10.335 -7.116 1.00 0.00 H new ATOM 0 HG21 THR A 29 14.036 10.456 -8.932 1.00 0.00 H new ATOM 0 HG22 THR A 29 15.319 10.515 -7.700 1.00 0.00 H new ATOM 0 HG23 THR A 29 14.535 8.967 -8.095 1.00 0.00 H new ATOM 417 N GLN A 30 12.684 9.678 -3.398 1.00 0.00 N ATOM 418 CA GLN A 30 11.962 10.238 -2.262 1.00 0.00 C ATOM 419 C GLN A 30 11.005 11.337 -2.713 1.00 0.00 C ATOM 420 O GLN A 30 10.883 12.375 -2.061 1.00 0.00 O ATOM 421 CB GLN A 30 12.944 10.793 -1.229 1.00 0.00 C ATOM 422 CG GLN A 30 13.435 9.753 -0.235 1.00 0.00 C ATOM 423 CD GLN A 30 14.823 10.058 0.292 1.00 0.00 C ATOM 424 OE1 GLN A 30 14.987 10.852 1.218 1.00 0.00 O ATOM 425 NE2 GLN A 30 15.832 9.427 -0.297 1.00 0.00 N ATOM 0 H GLN A 30 12.883 8.680 -3.322 1.00 0.00 H new ATOM 0 HA GLN A 30 11.379 9.438 -1.805 1.00 0.00 H new ATOM 0 HB2 GLN A 30 13.802 11.220 -1.748 1.00 0.00 H new ATOM 0 HB3 GLN A 30 12.464 11.606 -0.684 1.00 0.00 H new ATOM 0 HG2 GLN A 30 12.738 9.697 0.601 1.00 0.00 H new ATOM 0 HG3 GLN A 30 13.439 8.773 -0.713 1.00 0.00 H new ATOM 0 HE21 GLN A 30 15.650 8.777 -1.061 1.00 0.00 H new ATOM 0 HE22 GLN A 30 16.789 9.593 0.015 1.00 0.00 H new ATOM 434 N THR A 31 10.328 11.102 -3.832 1.00 0.00 N ATOM 435 CA THR A 31 9.383 12.072 -4.372 1.00 0.00 C ATOM 436 C THR A 31 7.947 11.684 -4.040 1.00 0.00 C ATOM 437 O THR A 31 7.571 10.514 -4.134 1.00 0.00 O ATOM 438 CB THR A 31 9.527 12.207 -5.899 1.00 0.00 C ATOM 439 OG1 THR A 31 10.902 12.404 -6.246 1.00 0.00 O ATOM 440 CG2 THR A 31 8.695 13.369 -6.421 1.00 0.00 C ATOM 0 H THR A 31 10.416 10.248 -4.383 1.00 0.00 H new ATOM 0 HA THR A 31 9.614 13.031 -3.907 1.00 0.00 H new ATOM 0 HB THR A 31 9.165 11.287 -6.358 1.00 0.00 H new ATOM 0 HG1 THR A 31 11.446 12.418 -5.431 1.00 0.00 H new ATOM 0 HG21 THR A 31 8.813 13.444 -7.502 1.00 0.00 H new ATOM 0 HG22 THR A 31 7.645 13.201 -6.181 1.00 0.00 H new ATOM 0 HG23 THR A 31 9.030 14.295 -5.954 1.00 0.00 H new ATOM 448 N THR A 32 7.145 12.671 -3.653 1.00 0.00 N ATOM 449 CA THR A 32 5.750 12.433 -3.308 1.00 0.00 C ATOM 450 C THR A 32 4.814 13.053 -4.339 1.00 0.00 C ATOM 451 O THR A 32 4.807 14.268 -4.533 1.00 0.00 O ATOM 452 CB THR A 32 5.411 13.000 -1.916 1.00 0.00 C ATOM 453 OG1 THR A 32 5.685 14.405 -1.880 1.00 0.00 O ATOM 454 CG2 THR A 32 6.212 12.294 -0.833 1.00 0.00 C ATOM 0 H THR A 32 7.439 13.644 -3.571 1.00 0.00 H new ATOM 0 HA THR A 32 5.608 11.352 -3.297 1.00 0.00 H new ATOM 0 HB THR A 32 4.351 12.832 -1.728 1.00 0.00 H new ATOM 0 HG1 THR A 32 5.450 14.806 -2.743 1.00 0.00 H new ATOM 0 HG21 THR A 32 5.955 12.712 0.140 1.00 0.00 H new ATOM 0 HG22 THR A 32 5.979 11.229 -0.844 1.00 0.00 H new ATOM 0 HG23 THR A 32 7.277 12.434 -1.018 1.00 0.00 H new ATOM 462 N SER A 33 4.025 12.210 -4.997 1.00 0.00 N ATOM 463 CA SER A 33 3.087 12.676 -6.012 1.00 0.00 C ATOM 464 C SER A 33 1.829 11.812 -6.026 1.00 0.00 C ATOM 465 O SER A 33 1.820 10.700 -5.498 1.00 0.00 O ATOM 466 CB SER A 33 3.746 12.659 -7.392 1.00 0.00 C ATOM 467 OG SER A 33 5.010 13.298 -7.361 1.00 0.00 O ATOM 0 H SER A 33 4.016 11.201 -4.846 1.00 0.00 H new ATOM 0 HA SER A 33 2.802 13.699 -5.766 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.864 11.629 -7.730 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.100 13.159 -8.113 1.00 0.00 H new ATOM 0 HG SER A 33 5.411 13.273 -8.255 1.00 0.00 H new ATOM 473 N TRP A 34 0.769 12.332 -6.634 1.00 0.00 N ATOM 474 CA TRP A 34 -0.495 11.610 -6.717 1.00 0.00 C ATOM 475 C TRP A 34 -0.843 11.287 -8.166 1.00 0.00 C ATOM 476 O TRP A 34 -1.428 12.110 -8.871 1.00 0.00 O ATOM 477 CB TRP A 34 -1.618 12.430 -6.081 1.00 0.00 C ATOM 478 CG TRP A 34 -1.148 13.321 -4.971 1.00 0.00 C ATOM 479 CD1 TRP A 34 -0.304 14.390 -5.080 1.00 0.00 C ATOM 480 CD2 TRP A 34 -1.492 13.219 -3.585 1.00 0.00 C ATOM 481 NE1 TRP A 34 -0.104 14.958 -3.845 1.00 0.00 N ATOM 482 CE2 TRP A 34 -0.822 14.258 -2.911 1.00 0.00 C ATOM 483 CE3 TRP A 34 -2.303 12.351 -2.848 1.00 0.00 C ATOM 484 CZ2 TRP A 34 -0.939 14.451 -1.537 1.00 0.00 C ATOM 485 CZ3 TRP A 34 -2.418 12.544 -1.484 1.00 0.00 C ATOM 486 CH2 TRP A 34 -1.739 13.587 -0.841 1.00 0.00 C ATOM 0 H TRP A 34 0.760 13.251 -7.077 1.00 0.00 H new ATOM 0 HA TRP A 34 -0.386 10.673 -6.171 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -2.093 13.039 -6.850 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -2.380 11.752 -5.695 1.00 0.00 H new ATOM 0 HD1 TRP A 34 0.140 14.737 -6.001 1.00 0.00 H new ATOM 0 HE1 TRP A 34 0.484 15.769 -3.654 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -2.830 11.544 -3.335 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -0.417 15.254 -1.039 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -3.042 11.880 -0.904 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -1.849 13.711 0.226 1.00 0.00 H new ATOM 497 N ILE A 35 -0.481 10.086 -8.603 1.00 0.00 N ATOM 498 CA ILE A 35 -0.757 9.655 -9.968 1.00 0.00 C ATOM 499 C ILE A 35 -0.716 8.135 -10.084 1.00 0.00 C ATOM 500 O ILE A 35 -0.325 7.440 -9.146 1.00 0.00 O ATOM 501 CB ILE A 35 0.249 10.261 -10.964 1.00 0.00 C ATOM 502 CG1 ILE A 35 1.676 10.124 -10.428 1.00 0.00 C ATOM 503 CG2 ILE A 35 -0.084 11.722 -11.231 1.00 0.00 C ATOM 504 CD1 ILE A 35 2.727 10.075 -11.515 1.00 0.00 C ATOM 0 H ILE A 35 0.004 9.394 -8.032 1.00 0.00 H new ATOM 0 HA ILE A 35 -1.758 10.009 -10.214 1.00 0.00 H new ATOM 0 HB ILE A 35 0.180 9.715 -11.905 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.889 10.963 -9.765 1.00 0.00 H new ATOM 0 HG13 ILE A 35 1.744 9.218 -9.827 1.00 0.00 H new ATOM 0 HG21 ILE A 35 0.636 12.136 -11.937 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -1.087 11.796 -11.651 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -0.040 12.282 -10.297 1.00 0.00 H new ATOM 0 HD11 ILE A 35 3.714 9.977 -11.063 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.539 9.220 -12.164 1.00 0.00 H new ATOM 0 HD13 ILE A 35 2.686 10.992 -12.102 1.00 0.00 H new ATOM 516 N HIS A 36 -1.122 7.624 -11.242 1.00 0.00 N ATOM 517 CA HIS A 36 -1.130 6.186 -11.482 1.00 0.00 C ATOM 518 C HIS A 36 -0.082 5.803 -12.523 1.00 0.00 C ATOM 519 O HIS A 36 -0.359 5.729 -13.720 1.00 0.00 O ATOM 520 CB HIS A 36 -2.515 5.732 -11.945 1.00 0.00 C ATOM 521 CG HIS A 36 -2.796 4.287 -11.667 1.00 0.00 C ATOM 522 ND1 HIS A 36 -2.971 3.786 -10.395 1.00 0.00 N ATOM 523 CD2 HIS A 36 -2.934 3.235 -12.507 1.00 0.00 C ATOM 524 CE1 HIS A 36 -3.202 2.487 -10.464 1.00 0.00 C ATOM 525 NE2 HIS A 36 -3.186 2.128 -11.735 1.00 0.00 N ATOM 0 H HIS A 36 -1.450 8.185 -12.029 1.00 0.00 H new ATOM 0 HA HIS A 36 -0.886 5.685 -10.545 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -3.272 6.342 -11.452 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -2.608 5.912 -13.016 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -2.860 3.261 -13.584 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -3.375 1.830 -9.624 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -3.336 1.182 -12.086 1.00 0.00 H new ATOM 533 N PRO A 37 1.151 5.553 -12.058 1.00 0.00 N ATOM 534 CA PRO A 37 2.265 5.174 -12.932 1.00 0.00 C ATOM 535 C PRO A 37 2.095 3.775 -13.514 1.00 0.00 C ATOM 536 O PRO A 37 2.966 3.278 -14.228 1.00 0.00 O ATOM 537 CB PRO A 37 3.479 5.222 -12.001 1.00 0.00 C ATOM 538 CG PRO A 37 2.920 4.996 -10.638 1.00 0.00 C ATOM 539 CD PRO A 37 1.553 5.621 -10.643 1.00 0.00 C ATOM 0 HA PRO A 37 2.347 5.833 -13.796 1.00 0.00 H new ATOM 0 HB2 PRO A 37 4.209 4.455 -12.262 1.00 0.00 H new ATOM 0 HB3 PRO A 37 3.990 6.183 -12.065 1.00 0.00 H new ATOM 0 HG2 PRO A 37 2.862 3.931 -10.412 1.00 0.00 H new ATOM 0 HG3 PRO A 37 3.554 5.450 -9.876 1.00 0.00 H new ATOM 0 HD2 PRO A 37 0.860 5.076 -10.002 1.00 0.00 H new ATOM 0 HD3 PRO A 37 1.580 6.649 -10.282 1.00 0.00 H new