USER MOD reduce.3.24.130724 H: found=0, std=0, add=229, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 228 hydrogens (6 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 NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Set 1.1: A 19 THR OG1 : rot 180:sc= -0.112 USER MOD Set 1.2: A 21 SER OG : rot 161:sc= 1.3 USER MOD Set 1.3: A 29 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 10 ASN :FLIP amide:sc= -0.368 F(o=-2.9,f=-0.37) USER MOD Set 2.2: A 17 THR OG1 : rot 177:sc= 0 USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 HIS : no HD1:sc= -0.112 X(o=-0.11,f=-0.11) USER MOD Single : A 28 ASN : amide:sc= -0.05 K(o=-0.05,f=-1.8!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 7.006 -3.001 5.153 1.00 0.00 N HETATM 2 CA PCA A 1 6.556 -2.786 3.759 1.00 0.00 C HETATM 3 CB PCA A 1 6.002 -4.135 3.298 1.00 0.00 C HETATM 4 CG PCA A 1 6.074 -5.032 4.524 1.00 0.00 C HETATM 5 CD PCA A 1 6.689 -4.244 5.482 1.00 0.00 C HETATM 6 OE PCA A 1 6.935 -4.673 6.608 1.00 0.00 O HETATM 7 C PCA A 1 5.565 -1.812 3.697 1.00 0.00 C HETATM 8 O PCA A 1 4.374 -2.172 3.813 1.00 0.00 O HETATM 0 H2 PCA A 1 7.745 -3.732 5.170 1.00 0.00 H new HETATM 0 HA PCA A 1 7.374 -2.439 3.127 1.00 0.00 H new HETATM 0 HB2 PCA A 1 4.977 -4.039 2.940 1.00 0.00 H new HETATM 0 HB3 PCA A 1 6.590 -4.543 2.476 1.00 0.00 H new HETATM 0 HG2 PCA A 1 5.082 -5.349 4.845 1.00 0.00 H new HETATM 0 HG3 PCA A 1 6.648 -5.937 4.323 1.00 0.00 H new ATOM 15 N TRP A 2 5.951 -0.553 3.520 1.00 0.00 N ATOM 16 CA TRP A 2 4.978 0.531 3.447 1.00 0.00 C ATOM 17 C TRP A 2 4.116 0.390 2.197 1.00 0.00 C ATOM 18 O TRP A 2 4.634 0.215 1.094 1.00 0.00 O ATOM 19 CB TRP A 2 5.701 1.878 3.423 1.00 0.00 C ATOM 20 CG TRP A 2 4.695 2.983 3.459 1.00 0.00 C ATOM 21 CD1 TRP A 2 4.206 3.552 4.585 1.00 0.00 C ATOM 22 CD2 TRP A 2 4.048 3.661 2.343 1.00 0.00 C ATOM 23 NE1 TRP A 2 3.301 4.536 4.231 1.00 0.00 N ATOM 24 CE2 TRP A 2 3.169 4.641 2.860 1.00 0.00 C ATOM 25 CE3 TRP A 2 4.138 3.523 0.946 1.00 0.00 C ATOM 26 CZ2 TRP A 2 2.405 5.455 2.022 1.00 0.00 C ATOM 27 CZ3 TRP A 2 3.371 4.340 0.099 1.00 0.00 C ATOM 28 CH2 TRP A 2 2.507 5.304 0.636 1.00 0.00 C ATOM 0 H TRP A 2 6.923 -0.259 3.425 1.00 0.00 H new ATOM 0 HA TRP A 2 4.335 0.480 4.326 1.00 0.00 H new ATOM 0 HB2 TRP A 2 6.375 1.957 4.276 1.00 0.00 H new ATOM 0 HB3 TRP A 2 6.314 1.958 2.525 1.00 0.00 H new ATOM 0 HD1 TRP A 2 4.478 3.282 5.595 1.00 0.00 H new ATOM 0 HE1 TRP A 2 2.793 5.114 4.901 1.00 0.00 H new ATOM 0 HE3 TRP A 2 4.801 2.784 0.522 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 1.740 6.196 2.441 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 3.448 4.225 -0.972 1.00 0.00 H new ATOM 0 HH2 TRP A 2 1.920 5.930 -0.020 1.00 0.00 H new ATOM 39 N CYS A 3 2.799 0.469 2.379 1.00 0.00 N ATOM 40 CA CYS A 3 1.868 0.349 1.260 1.00 0.00 C ATOM 41 C CYS A 3 1.039 1.615 1.117 1.00 0.00 C ATOM 42 O CYS A 3 0.779 2.316 2.095 1.00 0.00 O ATOM 43 CB CYS A 3 0.944 -0.850 1.476 1.00 0.00 C ATOM 44 SG CYS A 3 1.927 -2.368 1.542 1.00 0.00 S ATOM 0 H CYS A 3 2.355 0.615 3.286 1.00 0.00 H new ATOM 0 HA CYS A 3 2.444 0.202 0.346 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.383 -0.727 2.402 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.215 -0.911 0.668 1.00 0.00 H new ATOM 49 N GLN A 4 0.622 1.900 -0.114 1.00 0.00 N ATOM 50 CA GLN A 4 -0.176 3.085 -0.381 1.00 0.00 C ATOM 51 C GLN A 4 -1.667 2.799 -0.162 1.00 0.00 C ATOM 52 O GLN A 4 -2.066 1.645 -0.010 1.00 0.00 O ATOM 53 CB GLN A 4 0.048 3.557 -1.821 1.00 0.00 C ATOM 54 CG GLN A 4 1.068 2.650 -2.517 1.00 0.00 C ATOM 55 CD GLN A 4 1.368 3.177 -3.918 1.00 0.00 C ATOM 56 OE1 GLN A 4 1.666 4.359 -4.087 1.00 0.00 O ATOM 57 NE2 GLN A 4 1.309 2.364 -4.936 1.00 0.00 N ATOM 0 H GLN A 4 0.824 1.329 -0.935 1.00 0.00 H new ATOM 0 HA GLN A 4 0.136 3.867 0.311 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -0.895 3.544 -2.368 1.00 0.00 H new ATOM 0 HB3 GLN A 4 0.404 4.587 -1.824 1.00 0.00 H new ATOM 0 HG2 GLN A 4 1.987 2.607 -1.932 1.00 0.00 H new ATOM 0 HG3 GLN A 4 0.680 1.633 -2.578 1.00 0.00 H new ATOM 0 HE21 GLN A 4 1.062 1.385 -4.793 1.00 0.00 H new ATOM 0 HE22 GLN A 4 1.510 2.707 -5.875 1.00 0.00 H new ATOM 66 N PRO A 5 -2.493 3.826 -0.149 1.00 0.00 N ATOM 67 CA PRO A 5 -3.967 3.670 0.046 1.00 0.00 C ATOM 68 C PRO A 5 -4.588 2.763 -1.013 1.00 0.00 C ATOM 69 O PRO A 5 -4.248 2.847 -2.193 1.00 0.00 O ATOM 70 CB PRO A 5 -4.523 5.089 -0.102 1.00 0.00 C ATOM 71 CG PRO A 5 -3.367 6.006 0.097 1.00 0.00 C ATOM 72 CD PRO A 5 -2.116 5.241 -0.315 1.00 0.00 C ATOM 0 HA PRO A 5 -4.193 3.213 1.009 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -4.970 5.232 -1.086 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -5.304 5.281 0.634 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -3.483 6.908 -0.504 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -3.300 6.322 1.138 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -1.835 5.461 -1.345 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -1.263 5.503 0.311 1.00 0.00 H new ATOM 80 N GLY A 6 -5.504 1.910 -0.584 1.00 0.00 N ATOM 81 CA GLY A 6 -6.179 0.996 -1.502 1.00 0.00 C ATOM 82 C GLY A 6 -5.328 -0.243 -1.780 1.00 0.00 C ATOM 83 O GLY A 6 -5.738 -1.130 -2.530 1.00 0.00 O ATOM 0 H GLY A 6 -5.799 1.828 0.389 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -7.137 0.694 -1.079 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -6.393 1.511 -2.439 1.00 0.00 H new ATOM 87 N TYR A 7 -4.148 -0.300 -1.167 1.00 0.00 N ATOM 88 CA TYR A 7 -3.245 -1.436 -1.344 1.00 0.00 C ATOM 89 C TYR A 7 -2.894 -2.055 0.000 1.00 0.00 C ATOM 90 O TYR A 7 -3.104 -1.451 1.052 1.00 0.00 O ATOM 91 CB TYR A 7 -1.959 -0.997 -2.044 1.00 0.00 C ATOM 92 CG TYR A 7 -2.214 -0.826 -3.520 1.00 0.00 C ATOM 93 CD1 TYR A 7 -3.015 0.226 -3.978 1.00 0.00 C ATOM 94 CD2 TYR A 7 -1.659 -1.731 -4.432 1.00 0.00 C ATOM 95 CE1 TYR A 7 -3.263 0.372 -5.349 1.00 0.00 C ATOM 96 CE2 TYR A 7 -1.905 -1.585 -5.802 1.00 0.00 C ATOM 97 CZ TYR A 7 -2.708 -0.534 -6.261 1.00 0.00 C ATOM 98 OH TYR A 7 -2.951 -0.389 -7.611 1.00 0.00 O ATOM 0 H TYR A 7 -3.794 0.426 -0.544 1.00 0.00 H new ATOM 0 HA TYR A 7 -3.757 -2.176 -1.960 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.603 -0.060 -1.616 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -1.176 -1.738 -1.884 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.442 0.925 -3.275 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -1.040 -2.543 -4.078 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.882 1.183 -5.702 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -1.475 -2.283 -6.505 1.00 0.00 H new ATOM 0 HH TYR A 7 -2.491 -1.100 -8.104 1.00 0.00 H new ATOM 108 N ALA A 8 -2.357 -3.261 -0.045 1.00 0.00 N ATOM 109 CA ALA A 8 -1.966 -3.959 1.172 1.00 0.00 C ATOM 110 C ALA A 8 -0.708 -4.786 0.925 1.00 0.00 C ATOM 111 O ALA A 8 -0.590 -5.464 -0.096 1.00 0.00 O ATOM 112 CB ALA A 8 -3.098 -4.870 1.648 1.00 0.00 C ATOM 0 H ALA A 8 -2.181 -3.778 -0.906 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.759 -3.218 1.944 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -2.792 -5.385 2.558 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -3.986 -4.271 1.851 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -3.324 -5.604 0.874 1.00 0.00 H new ATOM 118 N TYR A 9 0.226 -4.729 1.866 1.00 0.00 N ATOM 119 CA TYR A 9 1.470 -5.471 1.730 1.00 0.00 C ATOM 120 C TYR A 9 1.191 -6.914 1.342 1.00 0.00 C ATOM 121 O TYR A 9 0.280 -7.545 1.877 1.00 0.00 O ATOM 122 CB TYR A 9 2.268 -5.436 3.034 1.00 0.00 C ATOM 123 CG TYR A 9 3.513 -6.307 2.908 1.00 0.00 C ATOM 124 CD1 TYR A 9 4.332 -6.215 1.776 1.00 0.00 C ATOM 125 CD2 TYR A 9 3.840 -7.196 3.938 1.00 0.00 C ATOM 126 CE1 TYR A 9 5.477 -7.015 1.674 1.00 0.00 C ATOM 127 CE2 TYR A 9 4.985 -7.996 3.836 1.00 0.00 C ATOM 128 CZ TYR A 9 5.802 -7.905 2.705 1.00 0.00 C ATOM 129 OH TYR A 9 6.931 -8.693 2.604 1.00 0.00 O ATOM 0 H TYR A 9 0.146 -4.182 2.723 1.00 0.00 H new ATOM 0 HA TYR A 9 2.058 -4.997 0.944 1.00 0.00 H new ATOM 0 HB2 TYR A 9 2.554 -4.410 3.267 1.00 0.00 H new ATOM 0 HB3 TYR A 9 1.649 -5.790 3.858 1.00 0.00 H new ATOM 0 HD1 TYR A 9 4.081 -5.527 0.982 1.00 0.00 H new ATOM 0 HD2 TYR A 9 3.209 -7.265 4.812 1.00 0.00 H new ATOM 0 HE1 TYR A 9 6.109 -6.946 0.801 1.00 0.00 H new ATOM 0 HE2 TYR A 9 5.237 -8.683 4.631 1.00 0.00 H new ATOM 0 HH TYR A 9 7.012 -9.253 3.404 1.00 0.00 H new ATOM 139 N ASN A 10 1.979 -7.424 0.400 1.00 0.00 N ATOM 140 CA ASN A 10 1.808 -8.790 -0.066 1.00 0.00 C ATOM 141 C ASN A 10 3.080 -9.616 0.203 1.00 0.00 C ATOM 142 O ASN A 10 3.977 -9.683 -0.639 1.00 0.00 O ATOM 143 CB ASN A 10 1.500 -8.779 -1.561 1.00 0.00 C ATOM 144 CG ASN A 10 0.551 -9.923 -1.890 1.00 0.00 C ATOM 145 OD1 ASN A 10 1.036 -11.057 -2.316 1.00 0.00 O flip ATOM 146 ND2 ASN A 10 -0.665 -9.782 -1.758 1.00 0.00 N flip ATOM 0 H ASN A 10 2.737 -6.913 -0.052 1.00 0.00 H new ATOM 0 HA ASN A 10 0.980 -9.249 0.474 1.00 0.00 H new ATOM 0 HB2 ASN A 10 1.051 -7.827 -1.844 1.00 0.00 H new ATOM 0 HB3 ASN A 10 2.422 -8.880 -2.134 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -1.042 -8.895 -1.425 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -1.295 -10.552 -1.982 1.00 0.00 H new ATOM 153 N PRO A 11 3.175 -10.235 1.359 1.00 0.00 N ATOM 154 CA PRO A 11 4.359 -11.059 1.743 1.00 0.00 C ATOM 155 C PRO A 11 4.490 -12.312 0.881 1.00 0.00 C ATOM 156 O PRO A 11 5.411 -13.107 1.067 1.00 0.00 O ATOM 157 CB PRO A 11 4.108 -11.448 3.206 1.00 0.00 C ATOM 158 CG PRO A 11 2.913 -10.676 3.665 1.00 0.00 C ATOM 159 CD PRO A 11 2.165 -10.215 2.423 1.00 0.00 C ATOM 0 HA PRO A 11 5.286 -10.503 1.603 1.00 0.00 H new ATOM 0 HB2 PRO A 11 3.932 -12.520 3.295 1.00 0.00 H new ATOM 0 HB3 PRO A 11 4.977 -11.215 3.821 1.00 0.00 H new ATOM 0 HG2 PRO A 11 2.272 -11.297 4.291 1.00 0.00 H new ATOM 0 HG3 PRO A 11 3.217 -9.821 4.269 1.00 0.00 H new ATOM 0 HD2 PRO A 11 1.332 -10.879 2.192 1.00 0.00 H new ATOM 0 HD3 PRO A 11 1.749 -9.216 2.557 1.00 0.00 H new ATOM 167 N VAL A 12 3.562 -12.485 -0.055 1.00 0.00 N ATOM 168 CA VAL A 12 3.580 -13.654 -0.926 1.00 0.00 C ATOM 169 C VAL A 12 4.099 -13.278 -2.301 1.00 0.00 C ATOM 170 O VAL A 12 4.540 -14.136 -3.067 1.00 0.00 O ATOM 171 CB VAL A 12 2.172 -14.241 -1.051 1.00 0.00 C ATOM 172 CG1 VAL A 12 2.244 -15.593 -1.765 1.00 0.00 C ATOM 173 CG2 VAL A 12 1.573 -14.432 0.345 1.00 0.00 C ATOM 0 H VAL A 12 2.794 -11.836 -0.229 1.00 0.00 H new ATOM 0 HA VAL A 12 4.242 -14.401 -0.488 1.00 0.00 H new ATOM 0 HB VAL A 12 1.544 -13.560 -1.626 1.00 0.00 H new ATOM 0 HG11 VAL A 12 1.241 -16.011 -1.854 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.670 -15.457 -2.759 1.00 0.00 H new ATOM 0 HG13 VAL A 12 2.872 -16.275 -1.191 1.00 0.00 H new ATOM 0 HG21 VAL A 12 0.570 -14.850 0.257 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.201 -15.113 0.920 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.521 -13.469 0.854 1.00 0.00 H new ATOM 183 N LEU A 13 4.044 -11.990 -2.603 1.00 0.00 N ATOM 184 CA LEU A 13 4.520 -11.496 -3.881 1.00 0.00 C ATOM 185 C LEU A 13 5.821 -10.720 -3.679 1.00 0.00 C ATOM 186 O LEU A 13 6.766 -10.860 -4.454 1.00 0.00 O ATOM 187 CB LEU A 13 3.430 -10.627 -4.551 1.00 0.00 C ATOM 188 CG LEU A 13 4.051 -9.418 -5.255 1.00 0.00 C ATOM 189 CD1 LEU A 13 5.022 -9.888 -6.349 1.00 0.00 C ATOM 190 CD2 LEU A 13 2.958 -8.574 -5.902 1.00 0.00 C ATOM 0 H LEU A 13 3.675 -11.271 -1.981 1.00 0.00 H new ATOM 0 HA LEU A 13 4.729 -12.333 -4.547 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.874 -11.226 -5.272 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.717 -10.288 -3.800 1.00 0.00 H new ATOM 0 HG LEU A 13 4.588 -8.825 -4.515 1.00 0.00 H new ATOM 0 HD11 LEU A 13 5.459 -9.021 -6.845 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.814 -10.487 -5.900 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.483 -10.490 -7.080 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.408 -7.716 -6.401 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.418 -9.176 -6.633 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.265 -8.226 -5.136 1.00 0.00 H new ATOM 202 N GLY A 14 5.860 -9.905 -2.619 1.00 0.00 N ATOM 203 CA GLY A 14 7.052 -9.115 -2.309 1.00 0.00 C ATOM 204 C GLY A 14 6.769 -7.607 -2.287 1.00 0.00 C ATOM 205 O GLY A 14 7.668 -6.812 -2.009 1.00 0.00 O ATOM 0 H GLY A 14 5.086 -9.777 -1.967 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.445 -9.422 -1.340 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.825 -9.325 -3.048 1.00 0.00 H new ATOM 209 N ILE A 15 5.528 -7.218 -2.578 1.00 0.00 N ATOM 210 CA ILE A 15 5.155 -5.802 -2.580 1.00 0.00 C ATOM 211 C ILE A 15 3.688 -5.634 -2.197 1.00 0.00 C ATOM 212 O ILE A 15 3.030 -6.598 -1.814 1.00 0.00 O ATOM 213 CB ILE A 15 5.401 -5.180 -3.960 1.00 0.00 C ATOM 214 CG1 ILE A 15 4.649 -5.983 -5.034 1.00 0.00 C ATOM 215 CG2 ILE A 15 6.898 -5.207 -4.269 1.00 0.00 C ATOM 216 CD1 ILE A 15 4.201 -5.046 -6.155 1.00 0.00 C ATOM 0 H ILE A 15 4.769 -7.857 -2.814 1.00 0.00 H new ATOM 0 HA ILE A 15 5.776 -5.290 -1.845 1.00 0.00 H new ATOM 0 HB ILE A 15 5.042 -4.151 -3.959 1.00 0.00 H new ATOM 0 HG12 ILE A 15 5.294 -6.765 -5.436 1.00 0.00 H new ATOM 0 HG13 ILE A 15 3.784 -6.478 -4.593 1.00 0.00 H new ATOM 0 HG21 ILE A 15 7.075 -4.765 -5.250 1.00 0.00 H new ATOM 0 HG22 ILE A 15 7.436 -4.637 -3.512 1.00 0.00 H new ATOM 0 HG23 ILE A 15 7.252 -6.238 -4.266 1.00 0.00 H new ATOM 0 HD11 ILE A 15 3.668 -5.617 -6.915 1.00 0.00 H new ATOM 0 HD12 ILE A 15 3.541 -4.280 -5.747 1.00 0.00 H new ATOM 0 HD13 ILE A 15 5.074 -4.571 -6.603 1.00 0.00 H new ATOM 228 N CYS A 16 3.182 -4.404 -2.303 1.00 0.00 N ATOM 229 CA CYS A 16 1.799 -4.133 -1.966 1.00 0.00 C ATOM 230 C CYS A 16 0.909 -4.332 -3.181 1.00 0.00 C ATOM 231 O CYS A 16 1.284 -3.998 -4.304 1.00 0.00 O ATOM 232 CB CYS A 16 1.669 -2.700 -1.457 1.00 0.00 C ATOM 233 SG CYS A 16 2.937 -2.382 -0.208 1.00 0.00 S ATOM 0 H CYS A 16 3.711 -3.591 -2.618 1.00 0.00 H new ATOM 0 HA CYS A 16 1.483 -4.826 -1.186 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.775 -1.999 -2.284 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.678 -2.543 -1.032 1.00 0.00 H new ATOM 238 N THR A 17 -0.271 -4.884 -2.938 1.00 0.00 N ATOM 239 CA THR A 17 -1.227 -5.134 -4.015 1.00 0.00 C ATOM 240 C THR A 17 -2.587 -4.559 -3.664 1.00 0.00 C ATOM 241 O THR A 17 -2.936 -4.433 -2.492 1.00 0.00 O ATOM 242 CB THR A 17 -1.366 -6.635 -4.264 1.00 0.00 C ATOM 243 OG1 THR A 17 -1.856 -7.269 -3.092 1.00 0.00 O ATOM 244 CG2 THR A 17 -0.005 -7.212 -4.626 1.00 0.00 C ATOM 0 H THR A 17 -0.591 -5.167 -2.012 1.00 0.00 H new ATOM 0 HA THR A 17 -0.854 -4.649 -4.917 1.00 0.00 H new ATOM 0 HB THR A 17 -2.064 -6.806 -5.083 1.00 0.00 H new ATOM 0 HG1 THR A 17 -1.991 -8.223 -3.269 1.00 0.00 H new ATOM 0 HG21 THR A 17 -0.100 -8.283 -4.805 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.368 -6.726 -5.527 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.692 -7.041 -3.806 1.00 0.00 H new ATOM 252 N ILE A 18 -3.354 -4.208 -4.685 1.00 0.00 N ATOM 253 CA ILE A 18 -4.666 -3.647 -4.466 1.00 0.00 C ATOM 254 C ILE A 18 -5.504 -4.581 -3.603 1.00 0.00 C ATOM 255 O ILE A 18 -5.567 -5.783 -3.853 1.00 0.00 O ATOM 256 CB ILE A 18 -5.350 -3.409 -5.809 1.00 0.00 C ATOM 257 CG1 ILE A 18 -6.524 -2.447 -5.619 1.00 0.00 C ATOM 258 CG2 ILE A 18 -5.867 -4.740 -6.351 1.00 0.00 C ATOM 259 CD1 ILE A 18 -6.832 -1.760 -6.942 1.00 0.00 C ATOM 0 H ILE A 18 -3.087 -4.303 -5.665 1.00 0.00 H new ATOM 0 HA ILE A 18 -4.565 -2.696 -3.943 1.00 0.00 H new ATOM 0 HB ILE A 18 -4.638 -2.977 -6.512 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -7.400 -2.990 -5.266 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -6.281 -1.705 -4.859 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -6.357 -4.576 -7.311 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -5.032 -5.428 -6.482 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -6.581 -5.167 -5.647 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -7.668 -1.074 -6.810 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -5.956 -1.204 -7.276 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -7.093 -2.510 -7.689 1.00 0.00 H new ATOM 271 N THR A 19 -6.145 -4.017 -2.585 1.00 0.00 N ATOM 272 CA THR A 19 -6.972 -4.810 -1.685 1.00 0.00 C ATOM 273 C THR A 19 -8.432 -4.797 -2.133 1.00 0.00 C ATOM 274 O THR A 19 -8.828 -3.989 -2.971 1.00 0.00 O ATOM 275 CB THR A 19 -6.871 -4.258 -0.260 1.00 0.00 C ATOM 276 OG1 THR A 19 -8.031 -4.626 0.471 1.00 0.00 O ATOM 277 CG2 THR A 19 -6.754 -2.735 -0.310 1.00 0.00 C ATOM 0 H THR A 19 -6.108 -3.022 -2.364 1.00 0.00 H new ATOM 0 HA THR A 19 -6.609 -5.838 -1.707 1.00 0.00 H new ATOM 0 HB THR A 19 -5.989 -4.670 0.230 1.00 0.00 H new ATOM 0 HG1 THR A 19 -7.968 -4.275 1.384 1.00 0.00 H new ATOM 0 HG21 THR A 19 -6.682 -2.342 0.704 1.00 0.00 H new ATOM 0 HG22 THR A 19 -5.862 -2.457 -0.871 1.00 0.00 H new ATOM 0 HG23 THR A 19 -7.635 -2.318 -0.799 1.00 0.00 H new ATOM 285 N LEU A 20 -9.232 -5.692 -1.563 1.00 0.00 N ATOM 286 CA LEU A 20 -10.638 -5.771 -1.903 1.00 0.00 C ATOM 287 C LEU A 20 -11.370 -4.505 -1.480 1.00 0.00 C ATOM 288 O LEU A 20 -12.395 -4.142 -2.051 1.00 0.00 O ATOM 289 CB LEU A 20 -11.261 -6.973 -1.227 1.00 0.00 C ATOM 290 CG LEU A 20 -10.706 -8.254 -1.860 1.00 0.00 C ATOM 291 CD1 LEU A 20 -11.239 -9.446 -1.099 1.00 0.00 C ATOM 292 CD2 LEU A 20 -11.144 -8.363 -3.329 1.00 0.00 C ATOM 0 H LEU A 20 -8.926 -6.370 -0.865 1.00 0.00 H new ATOM 0 HA LEU A 20 -10.726 -5.875 -2.985 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -11.043 -6.958 -0.159 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -12.346 -6.942 -1.332 1.00 0.00 H new ATOM 0 HG LEU A 20 -9.617 -8.228 -1.817 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -10.850 -10.363 -1.541 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -10.924 -9.383 -0.057 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -12.328 -9.452 -1.149 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -10.741 -9.278 -3.762 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -12.232 -8.385 -3.383 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -10.770 -7.503 -3.885 1.00 0.00 H new ATOM 304 N SER A 21 -10.834 -3.839 -0.472 1.00 0.00 N ATOM 305 CA SER A 21 -11.439 -2.614 0.031 1.00 0.00 C ATOM 306 C SER A 21 -11.471 -1.554 -1.065 1.00 0.00 C ATOM 307 O SER A 21 -12.209 -0.573 -0.970 1.00 0.00 O ATOM 308 CB SER A 21 -10.648 -2.088 1.229 1.00 0.00 C ATOM 309 OG SER A 21 -9.351 -1.695 0.801 1.00 0.00 O ATOM 0 H SER A 21 -9.984 -4.123 0.014 1.00 0.00 H new ATOM 0 HA SER A 21 -12.459 -2.835 0.345 1.00 0.00 H new ATOM 0 HB2 SER A 21 -11.167 -1.241 1.678 1.00 0.00 H new ATOM 0 HB3 SER A 21 -10.572 -2.859 1.996 1.00 0.00 H new ATOM 0 HG SER A 21 -8.953 -1.098 1.468 1.00 0.00 H new ATOM 315 N ARG A 22 -10.664 -1.759 -2.102 1.00 0.00 N ATOM 316 CA ARG A 22 -10.605 -0.815 -3.209 1.00 0.00 C ATOM 317 C ARG A 22 -12.002 -0.563 -3.775 1.00 0.00 C ATOM 318 O ARG A 22 -12.243 0.451 -4.429 1.00 0.00 O ATOM 319 CB ARG A 22 -9.701 -1.369 -4.313 1.00 0.00 C ATOM 320 CG ARG A 22 -10.374 -2.581 -4.967 1.00 0.00 C ATOM 321 CD ARG A 22 -10.934 -2.182 -6.334 1.00 0.00 C ATOM 322 NE ARG A 22 -9.852 -2.065 -7.305 1.00 0.00 N ATOM 323 CZ ARG A 22 -10.070 -1.579 -8.523 1.00 0.00 C ATOM 324 NH1 ARG A 22 -11.269 -1.196 -8.867 1.00 0.00 N ATOM 325 NH2 ARG A 22 -9.086 -1.485 -9.374 1.00 0.00 N ATOM 0 H ARG A 22 -10.046 -2.565 -2.197 1.00 0.00 H new ATOM 0 HA ARG A 22 -10.199 0.127 -2.840 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -9.509 -0.599 -5.061 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -8.736 -1.657 -3.897 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -9.655 -3.392 -5.080 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -11.176 -2.953 -4.329 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -11.656 -2.926 -6.671 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -11.466 -1.234 -6.255 1.00 0.00 H new ATOM 0 HE ARG A 22 -8.911 -2.361 -7.045 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -12.038 -1.270 -8.201 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -11.437 -0.823 -9.801 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -8.149 -1.784 -9.105 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -9.254 -1.112 -10.308 1.00 0.00 H new ATOM 339 N ILE A 23 -12.915 -1.494 -3.519 1.00 0.00 N ATOM 340 CA ILE A 23 -14.283 -1.360 -4.014 1.00 0.00 C ATOM 341 C ILE A 23 -14.917 -0.073 -3.498 1.00 0.00 C ATOM 342 O ILE A 23 -14.747 0.994 -4.088 1.00 0.00 O ATOM 343 CB ILE A 23 -15.114 -2.567 -3.566 1.00 0.00 C ATOM 344 CG1 ILE A 23 -14.562 -3.839 -4.216 1.00 0.00 C ATOM 345 CG2 ILE A 23 -16.572 -2.375 -3.994 1.00 0.00 C ATOM 346 CD1 ILE A 23 -15.182 -5.066 -3.545 1.00 0.00 C ATOM 0 H ILE A 23 -12.737 -2.340 -2.978 1.00 0.00 H new ATOM 0 HA ILE A 23 -14.259 -1.320 -5.103 1.00 0.00 H new ATOM 0 HB ILE A 23 -15.060 -2.657 -2.481 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -14.787 -3.842 -5.283 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -13.477 -3.868 -4.119 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -17.161 -3.235 -3.674 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -16.970 -1.471 -3.534 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -16.624 -2.283 -5.079 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -14.789 -5.971 -4.008 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -14.934 -5.064 -2.483 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -16.265 -5.038 -3.665 1.00 0.00 H new ATOM 358 N GLU A 24 -15.649 -0.184 -2.399 1.00 0.00 N ATOM 359 CA GLU A 24 -16.312 0.973 -1.801 1.00 0.00 C ATOM 360 C GLU A 24 -16.079 1.014 -0.296 1.00 0.00 C ATOM 361 O GLU A 24 -16.996 1.308 0.472 1.00 0.00 O ATOM 362 CB GLU A 24 -17.813 0.921 -2.087 1.00 0.00 C ATOM 363 CG GLU A 24 -18.049 0.977 -3.595 1.00 0.00 C ATOM 364 CD GLU A 24 -17.723 2.370 -4.122 1.00 0.00 C ATOM 365 OE1 GLU A 24 -17.621 3.277 -3.312 1.00 0.00 O ATOM 366 OE2 GLU A 24 -17.581 2.510 -5.326 1.00 0.00 O ATOM 0 H GLU A 24 -15.801 -1.061 -1.901 1.00 0.00 H new ATOM 0 HA GLU A 24 -15.888 1.875 -2.243 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -18.240 0.007 -1.675 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -18.316 1.756 -1.599 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -17.428 0.235 -4.096 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -19.086 0.728 -3.819 1.00 0.00 H new ATOM 373 N HIS A 25 -14.850 0.718 0.122 1.00 0.00 N ATOM 374 CA HIS A 25 -14.521 0.731 1.544 1.00 0.00 C ATOM 375 C HIS A 25 -13.226 1.502 1.796 1.00 0.00 C ATOM 376 O HIS A 25 -12.264 0.955 2.336 1.00 0.00 O ATOM 377 CB HIS A 25 -14.366 -0.706 2.044 1.00 0.00 C ATOM 378 CG HIS A 25 -15.589 -1.497 1.671 1.00 0.00 C ATOM 379 ND1 HIS A 25 -16.757 -1.456 2.417 1.00 0.00 N ATOM 380 CD2 HIS A 25 -15.841 -2.354 0.628 1.00 0.00 C ATOM 381 CE1 HIS A 25 -17.649 -2.266 1.818 1.00 0.00 C ATOM 382 NE2 HIS A 25 -17.141 -2.839 0.723 1.00 0.00 N ATOM 0 H HIS A 25 -14.076 0.470 -0.494 1.00 0.00 H new ATOM 0 HA HIS A 25 -15.329 1.227 2.083 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -13.477 -1.161 1.607 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -14.229 -0.714 3.125 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -15.136 -2.612 -0.149 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -18.653 -2.433 2.178 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -17.607 -3.492 0.092 1.00 0.00 H new ATOM 390 N PRO A 26 -13.191 2.757 1.429 1.00 0.00 N ATOM 391 CA PRO A 26 -11.997 3.629 1.637 1.00 0.00 C ATOM 392 C PRO A 26 -11.857 4.080 3.088 1.00 0.00 C ATOM 393 O PRO A 26 -10.826 4.625 3.480 1.00 0.00 O ATOM 394 CB PRO A 26 -12.261 4.820 0.719 1.00 0.00 C ATOM 395 CG PRO A 26 -13.746 4.910 0.612 1.00 0.00 C ATOM 396 CD PRO A 26 -14.285 3.487 0.761 1.00 0.00 C ATOM 0 HA PRO A 26 -11.065 3.109 1.415 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -11.840 5.737 1.132 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -11.804 4.672 -0.259 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -14.151 5.560 1.387 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -14.040 5.336 -0.347 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -15.199 3.467 1.355 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -14.524 3.048 -0.207 1.00 0.00 H new ATOM 404 N GLY A 27 -12.904 3.856 3.877 1.00 0.00 N ATOM 405 CA GLY A 27 -12.892 4.252 5.282 1.00 0.00 C ATOM 406 C GLY A 27 -11.766 3.560 6.041 1.00 0.00 C ATOM 407 O GLY A 27 -11.111 4.166 6.887 1.00 0.00 O ATOM 0 H GLY A 27 -13.766 3.405 3.570 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -12.774 5.333 5.357 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -13.849 4.004 5.741 1.00 0.00 H new ATOM 411 N ASN A 28 -11.549 2.287 5.735 1.00 0.00 N ATOM 412 CA ASN A 28 -10.502 1.517 6.394 1.00 0.00 C ATOM 413 C ASN A 28 -9.124 2.103 6.098 1.00 0.00 C ATOM 414 O ASN A 28 -8.243 2.110 6.958 1.00 0.00 O ATOM 415 CB ASN A 28 -10.552 0.060 5.931 1.00 0.00 C ATOM 416 CG ASN A 28 -11.790 -0.625 6.501 1.00 0.00 C ATOM 417 OD1 ASN A 28 -12.365 -0.154 7.482 1.00 0.00 O ATOM 418 ND2 ASN A 28 -12.237 -1.715 5.940 1.00 0.00 N ATOM 0 H ASN A 28 -12.082 1.768 5.037 1.00 0.00 H new ATOM 0 HA ASN A 28 -10.674 1.563 7.469 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -10.571 0.016 4.842 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -9.654 -0.465 6.256 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -13.065 -2.179 6.314 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -11.759 -2.103 5.127 1.00 0.00 H new ATOM 425 N TYR A 29 -8.943 2.580 4.871 1.00 0.00 N ATOM 426 CA TYR A 29 -7.665 3.155 4.458 1.00 0.00 C ATOM 427 C TYR A 29 -7.727 4.678 4.422 1.00 0.00 C ATOM 428 O TYR A 29 -6.882 5.329 3.806 1.00 0.00 O ATOM 429 CB TYR A 29 -7.282 2.624 3.078 1.00 0.00 C ATOM 430 CG TYR A 29 -7.056 1.136 3.161 1.00 0.00 C ATOM 431 CD1 TYR A 29 -8.143 0.258 3.069 1.00 0.00 C ATOM 432 CD2 TYR A 29 -5.762 0.632 3.331 1.00 0.00 C ATOM 433 CE1 TYR A 29 -7.935 -1.125 3.146 1.00 0.00 C ATOM 434 CE2 TYR A 29 -5.553 -0.751 3.407 1.00 0.00 C ATOM 435 CZ TYR A 29 -6.640 -1.629 3.314 1.00 0.00 C ATOM 436 OH TYR A 29 -6.435 -2.991 3.391 1.00 0.00 O ATOM 0 H TYR A 29 -9.661 2.581 4.147 1.00 0.00 H new ATOM 0 HA TYR A 29 -6.911 2.863 5.189 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -8.071 2.844 2.359 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -6.380 3.121 2.722 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -9.142 0.647 2.939 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -4.924 1.309 3.404 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -8.773 -1.802 3.076 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -4.554 -1.140 3.537 1.00 0.00 H new ATOM 0 HH TYR A 29 -5.479 -3.172 3.506 1.00 0.00 H new ATOM 446 N ASP A 30 -8.729 5.244 5.084 1.00 0.00 N ATOM 447 CA ASP A 30 -8.883 6.694 5.119 1.00 0.00 C ATOM 448 C ASP A 30 -7.972 7.295 6.181 1.00 0.00 C ATOM 449 O ASP A 30 -8.432 7.705 7.247 1.00 0.00 O ATOM 450 CB ASP A 30 -10.334 7.057 5.430 1.00 0.00 C ATOM 451 CG ASP A 30 -10.507 8.572 5.438 1.00 0.00 C ATOM 452 OD1 ASP A 30 -9.505 9.264 5.358 1.00 0.00 O ATOM 453 OD2 ASP A 30 -11.639 9.018 5.530 1.00 0.00 O ATOM 0 H ASP A 30 -9.441 4.727 5.600 1.00 0.00 H new ATOM 0 HA ASP A 30 -8.609 7.096 4.144 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -10.995 6.612 4.687 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -10.620 6.646 6.398 1.00 0.00 H new ATOM 458 N TYR A 31 -6.676 7.346 5.879 1.00 0.00 N ATOM 459 CA TYR A 31 -5.702 7.899 6.814 1.00 0.00 C ATOM 460 C TYR A 31 -5.178 9.239 6.311 1.00 0.00 C ATOM 461 O TYR A 31 -4.200 9.235 5.581 1.00 0.00 O ATOM 462 CB TYR A 31 -4.535 6.924 6.989 1.00 0.00 C ATOM 463 CG TYR A 31 -3.438 7.593 7.781 1.00 0.00 C ATOM 464 CD1 TYR A 31 -3.544 7.699 9.173 1.00 0.00 C ATOM 465 CD2 TYR A 31 -2.313 8.108 7.124 1.00 0.00 C ATOM 466 CE1 TYR A 31 -2.527 8.322 9.908 1.00 0.00 C ATOM 467 CE2 TYR A 31 -1.297 8.730 7.859 1.00 0.00 C ATOM 468 CZ TYR A 31 -1.403 8.837 9.250 1.00 0.00 C ATOM 469 OH TYR A 31 -0.401 9.450 9.975 1.00 0.00 O ATOM 470 OXT TYR A 31 -5.762 10.251 6.663 1.00 0.00 O ATOM 0 H TYR A 31 -6.279 7.013 5.000 1.00 0.00 H new ATOM 0 HA TYR A 31 -6.194 8.052 7.775 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -4.873 6.024 7.503 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -4.158 6.613 6.015 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.410 7.300 9.680 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -2.230 8.025 6.050 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -2.610 8.405 10.982 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -0.430 9.128 7.352 1.00 0.00 H new ATOM 0 HH TYR A 31 0.306 9.750 9.367 1.00 0.00 H new TER 480 TYR A 31