USER MOD reduce.3.24.130724 H: found=0, std=0, add=229, rem=0, adj=10 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= 0.347 USER MOD Set 1.2: A 21 SER OG : rot 180:sc= -0.181 USER MOD Set 2.1: A 10 ASN :FLIP amide:sc= -0.171 F(o=-1.6,f=-0.15) USER MOD Set 2.2: A 17 THR OG1 : rot 171:sc= 0.0257 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=-0.16) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 TYR OH : rot 165:sc= -0.225 USER MOD Single : A 25 HIS :FLIP no HD1:sc= -6.27! C(o=-7.4!,f=-6.3!) USER MOD Single : A 28 ASN :FLIP amide:sc= -4.85! C(o=-5.6!,f=-4.8!) USER MOD Single : A 29 TYR OH : rot 160:sc= -0.213 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 7.022 -3.077 5.080 1.00 0.00 N HETATM 2 CA PCA A 1 6.673 -2.760 3.681 1.00 0.00 C HETATM 3 CB PCA A 1 6.175 -4.071 3.073 1.00 0.00 C HETATM 4 CG PCA A 1 6.192 -5.070 4.221 1.00 0.00 C HETATM 5 CD PCA A 1 6.715 -4.350 5.282 1.00 0.00 C HETATM 6 OE PCA A 1 6.896 -4.870 6.382 1.00 0.00 O HETATM 7 C PCA A 1 5.674 -1.794 3.622 1.00 0.00 C HETATM 8 O PCA A 1 4.484 -2.165 3.719 1.00 0.00 O HETATM 0 H2 PCA A 1 7.769 -3.800 5.096 1.00 0.00 H new HETATM 0 HA PCA A 1 7.531 -2.359 3.142 1.00 0.00 H new HETATM 0 HB2 PCA A 1 5.172 -3.959 2.662 1.00 0.00 H new HETATM 0 HB3 PCA A 1 6.819 -4.397 2.257 1.00 0.00 H new HETATM 0 HG2 PCA A 1 5.191 -5.439 4.444 1.00 0.00 H new HETATM 0 HG3 PCA A 1 6.807 -5.938 3.986 1.00 0.00 H new ATOM 15 N TRP A 2 6.053 -0.529 3.468 1.00 0.00 N ATOM 16 CA TRP A 2 5.074 0.549 3.398 1.00 0.00 C ATOM 17 C TRP A 2 4.188 0.385 2.168 1.00 0.00 C ATOM 18 O TRP A 2 4.684 0.145 1.066 1.00 0.00 O ATOM 19 CB TRP A 2 5.787 1.901 3.340 1.00 0.00 C ATOM 20 CG TRP A 2 4.776 3.001 3.384 1.00 0.00 C ATOM 21 CD1 TRP A 2 4.310 3.582 4.513 1.00 0.00 C ATOM 22 CD2 TRP A 2 4.099 3.660 2.275 1.00 0.00 C ATOM 23 NE1 TRP A 2 3.390 4.555 4.168 1.00 0.00 N ATOM 24 CE2 TRP A 2 3.226 4.642 2.799 1.00 0.00 C ATOM 25 CE3 TRP A 2 4.158 3.503 0.878 1.00 0.00 C ATOM 26 CZ2 TRP A 2 2.440 5.440 1.968 1.00 0.00 C ATOM 27 CZ3 TRP A 2 3.368 4.305 0.038 1.00 0.00 C ATOM 28 CH2 TRP A 2 2.510 5.272 0.582 1.00 0.00 C ATOM 0 H TRP A 2 7.024 -0.227 3.390 1.00 0.00 H new ATOM 0 HA TRP A 2 4.450 0.508 4.291 1.00 0.00 H new ATOM 0 HB2 TRP A 2 6.479 1.995 4.177 1.00 0.00 H new ATOM 0 HB3 TRP A 2 6.379 1.973 2.427 1.00 0.00 H new ATOM 0 HD1 TRP A 2 4.608 3.328 5.519 1.00 0.00 H new ATOM 0 HE1 TRP A 2 2.893 5.137 4.842 1.00 0.00 H new ATOM 0 HE3 TRP A 2 4.815 2.761 0.449 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 1.781 6.183 2.393 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 3.422 4.176 -1.033 1.00 0.00 H new ATOM 0 HH2 TRP A 2 1.905 5.886 -0.069 1.00 0.00 H new ATOM 39 N CYS A 3 2.877 0.513 2.365 1.00 0.00 N ATOM 40 CA CYS A 3 1.925 0.373 1.266 1.00 0.00 C ATOM 41 C CYS A 3 1.112 1.651 1.087 1.00 0.00 C ATOM 42 O CYS A 3 0.900 2.400 2.040 1.00 0.00 O ATOM 43 CB CYS A 3 0.979 -0.795 1.539 1.00 0.00 C ATOM 44 SG CYS A 3 1.928 -2.332 1.647 1.00 0.00 S ATOM 0 H CYS A 3 2.452 0.712 3.271 1.00 0.00 H new ATOM 0 HA CYS A 3 2.487 0.183 0.352 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.435 -0.626 2.468 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.237 -0.869 0.744 1.00 0.00 H new ATOM 49 N GLN A 4 0.658 1.892 -0.138 1.00 0.00 N ATOM 50 CA GLN A 4 -0.124 3.078 -0.428 1.00 0.00 C ATOM 51 C GLN A 4 -1.615 2.816 -0.191 1.00 0.00 C ATOM 52 O GLN A 4 -2.028 1.670 -0.019 1.00 0.00 O ATOM 53 CB GLN A 4 0.099 3.513 -1.880 1.00 0.00 C ATOM 54 CG GLN A 4 1.104 2.576 -2.560 1.00 0.00 C ATOM 55 CD GLN A 4 1.413 3.073 -3.967 1.00 0.00 C ATOM 56 OE1 GLN A 4 1.758 4.240 -4.151 1.00 0.00 O ATOM 57 NE2 GLN A 4 1.313 2.251 -4.976 1.00 0.00 N ATOM 0 H GLN A 4 0.819 1.282 -0.940 1.00 0.00 H new ATOM 0 HA GLN A 4 0.201 3.874 0.242 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -0.847 3.500 -2.422 1.00 0.00 H new ATOM 0 HB3 GLN A 4 0.468 4.538 -1.908 1.00 0.00 H new ATOM 0 HG2 GLN A 4 2.021 2.527 -1.974 1.00 0.00 H new ATOM 0 HG3 GLN A 4 0.699 1.565 -2.604 1.00 0.00 H new ATOM 0 HE21 GLN A 4 1.027 1.284 -4.820 1.00 0.00 H new ATOM 0 HE22 GLN A 4 1.521 2.575 -5.920 1.00 0.00 H new ATOM 66 N PRO A 5 -2.427 3.852 -0.183 1.00 0.00 N ATOM 67 CA PRO A 5 -3.899 3.717 0.031 1.00 0.00 C ATOM 68 C PRO A 5 -4.541 2.807 -1.012 1.00 0.00 C ATOM 69 O PRO A 5 -4.216 2.877 -2.198 1.00 0.00 O ATOM 70 CB PRO A 5 -4.441 5.138 -0.124 1.00 0.00 C ATOM 71 CG PRO A 5 -3.270 6.039 0.054 1.00 0.00 C ATOM 72 CD PRO A 5 -2.036 5.257 -0.375 1.00 0.00 C ATOM 0 HA PRO A 5 -4.119 3.274 1.002 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -4.897 5.278 -1.104 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -5.211 5.346 0.619 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -3.383 6.941 -0.547 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -3.183 6.357 1.093 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -1.774 5.461 -1.413 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -1.167 5.517 0.230 1.00 0.00 H new ATOM 80 N GLY A 6 -5.459 1.969 -0.562 1.00 0.00 N ATOM 81 CA GLY A 6 -6.154 1.053 -1.461 1.00 0.00 C ATOM 82 C GLY A 6 -5.325 -0.201 -1.729 1.00 0.00 C ATOM 83 O GLY A 6 -5.754 -1.089 -2.468 1.00 0.00 O ATOM 0 H GLY A 6 -5.742 1.901 0.416 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -7.113 0.771 -1.026 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -6.368 1.558 -2.403 1.00 0.00 H new ATOM 87 N TYR A 7 -4.141 -0.270 -1.121 1.00 0.00 N ATOM 88 CA TYR A 7 -3.256 -1.421 -1.292 1.00 0.00 C ATOM 89 C TYR A 7 -2.917 -2.045 0.054 1.00 0.00 C ATOM 90 O TYR A 7 -3.119 -1.439 1.106 1.00 0.00 O ATOM 91 CB TYR A 7 -1.962 -1.003 -1.989 1.00 0.00 C ATOM 92 CG TYR A 7 -2.212 -0.850 -3.468 1.00 0.00 C ATOM 93 CD1 TYR A 7 -3.016 0.193 -3.945 1.00 0.00 C ATOM 94 CD2 TYR A 7 -1.642 -1.761 -4.366 1.00 0.00 C ATOM 95 CE1 TYR A 7 -3.251 0.323 -5.319 1.00 0.00 C ATOM 96 CE2 TYR A 7 -1.877 -1.631 -5.740 1.00 0.00 C ATOM 97 CZ TYR A 7 -2.682 -0.588 -6.216 1.00 0.00 C ATOM 98 OH TYR A 7 -2.914 -0.460 -7.570 1.00 0.00 O ATOM 0 H TYR A 7 -3.773 0.456 -0.507 1.00 0.00 H new ATOM 0 HA TYR A 7 -3.779 -2.154 -1.906 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.599 -0.064 -1.572 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -1.186 -1.749 -1.816 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.455 0.897 -3.253 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -1.021 -2.564 -3.998 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.872 1.127 -5.687 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -1.438 -2.334 -6.432 1.00 0.00 H new ATOM 0 HH TYR A 7 -2.445 -1.173 -8.051 1.00 0.00 H new ATOM 108 N ALA A 8 -2.398 -3.260 0.005 1.00 0.00 N ATOM 109 CA ALA A 8 -2.016 -3.967 1.219 1.00 0.00 C ATOM 110 C ALA A 8 -0.746 -4.773 0.982 1.00 0.00 C ATOM 111 O ALA A 8 -0.606 -5.447 -0.038 1.00 0.00 O ATOM 112 CB ALA A 8 -3.139 -4.901 1.666 1.00 0.00 C ATOM 0 H ALA A 8 -2.231 -3.777 -0.858 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.832 -3.231 2.002 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -2.838 -5.422 2.575 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -4.040 -4.319 1.862 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -3.341 -5.629 0.880 1.00 0.00 H new ATOM 118 N TYR A 9 0.176 -4.700 1.929 1.00 0.00 N ATOM 119 CA TYR A 9 1.430 -5.421 1.805 1.00 0.00 C ATOM 120 C TYR A 9 1.185 -6.869 1.410 1.00 0.00 C ATOM 121 O TYR A 9 0.298 -7.529 1.953 1.00 0.00 O ATOM 122 CB TYR A 9 2.199 -5.376 3.121 1.00 0.00 C ATOM 123 CG TYR A 9 3.352 -6.356 3.068 1.00 0.00 C ATOM 124 CD1 TYR A 9 4.180 -6.422 1.940 1.00 0.00 C ATOM 125 CD2 TYR A 9 3.592 -7.194 4.163 1.00 0.00 C ATOM 126 CE1 TYR A 9 5.247 -7.329 1.909 1.00 0.00 C ATOM 127 CE2 TYR A 9 4.659 -8.100 4.131 1.00 0.00 C ATOM 128 CZ TYR A 9 5.487 -8.167 3.004 1.00 0.00 C ATOM 129 OH TYR A 9 6.541 -9.057 2.975 1.00 0.00 O ATOM 0 H TYR A 9 0.080 -4.153 2.785 1.00 0.00 H new ATOM 0 HA TYR A 9 2.019 -4.939 1.025 1.00 0.00 H new ATOM 0 HB2 TYR A 9 2.573 -4.368 3.301 1.00 0.00 H new ATOM 0 HB3 TYR A 9 1.536 -5.623 3.950 1.00 0.00 H new ATOM 0 HD1 TYR A 9 3.996 -5.774 1.095 1.00 0.00 H new ATOM 0 HD2 TYR A 9 2.954 -7.142 5.033 1.00 0.00 H new ATOM 0 HE1 TYR A 9 5.885 -7.382 1.039 1.00 0.00 H new ATOM 0 HE2 TYR A 9 4.843 -8.747 4.976 1.00 0.00 H new ATOM 0 HH TYR A 9 6.717 -9.385 3.881 1.00 0.00 H new ATOM 139 N ASN A 10 1.975 -7.353 0.455 1.00 0.00 N ATOM 140 CA ASN A 10 1.835 -8.723 -0.018 1.00 0.00 C ATOM 141 C ASN A 10 3.130 -9.529 0.225 1.00 0.00 C ATOM 142 O ASN A 10 4.054 -9.483 -0.587 1.00 0.00 O ATOM 143 CB ASN A 10 1.504 -8.715 -1.505 1.00 0.00 C ATOM 144 CG ASN A 10 0.539 -9.850 -1.820 1.00 0.00 C ATOM 145 OD1 ASN A 10 1.007 -11.015 -2.178 1.00 0.00 O flip ATOM 146 ND2 ASN A 10 -0.677 -9.673 -1.732 1.00 0.00 N flip ATOM 0 H ASN A 10 2.714 -6.819 -0.003 1.00 0.00 H new ATOM 0 HA ASN A 10 1.028 -9.200 0.538 1.00 0.00 H new ATOM 0 HB2 ASN A 10 1.060 -7.759 -1.784 1.00 0.00 H new ATOM 0 HB3 ASN A 10 2.416 -8.826 -2.091 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -1.041 -8.762 -1.452 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -1.320 -10.437 -1.939 1.00 0.00 H new ATOM 153 N PRO A 11 3.220 -10.254 1.325 1.00 0.00 N ATOM 154 CA PRO A 11 4.429 -11.062 1.662 1.00 0.00 C ATOM 155 C PRO A 11 4.543 -12.322 0.814 1.00 0.00 C ATOM 156 O PRO A 11 5.488 -13.098 0.963 1.00 0.00 O ATOM 157 CB PRO A 11 4.246 -11.410 3.150 1.00 0.00 C ATOM 158 CG PRO A 11 2.781 -11.319 3.409 1.00 0.00 C ATOM 159 CD PRO A 11 2.184 -10.377 2.365 1.00 0.00 C ATOM 0 HA PRO A 11 5.348 -10.511 1.464 1.00 0.00 H new ATOM 0 HB2 PRO A 11 4.620 -12.410 3.367 1.00 0.00 H new ATOM 0 HB3 PRO A 11 4.799 -10.718 3.785 1.00 0.00 H new ATOM 0 HG2 PRO A 11 2.319 -12.304 3.344 1.00 0.00 H new ATOM 0 HG3 PRO A 11 2.593 -10.944 4.415 1.00 0.00 H new ATOM 0 HD2 PRO A 11 1.258 -10.779 1.954 1.00 0.00 H new ATOM 0 HD3 PRO A 11 1.944 -9.407 2.800 1.00 0.00 H new ATOM 167 N VAL A 12 3.580 -12.517 -0.074 1.00 0.00 N ATOM 168 CA VAL A 12 3.584 -13.688 -0.939 1.00 0.00 C ATOM 169 C VAL A 12 4.078 -13.307 -2.320 1.00 0.00 C ATOM 170 O VAL A 12 4.486 -14.167 -3.104 1.00 0.00 O ATOM 171 CB VAL A 12 2.175 -14.278 -1.040 1.00 0.00 C ATOM 172 CG1 VAL A 12 2.238 -15.606 -1.797 1.00 0.00 C ATOM 173 CG2 VAL A 12 1.615 -14.515 0.364 1.00 0.00 C ATOM 0 H VAL A 12 2.791 -11.885 -0.215 1.00 0.00 H new ATOM 0 HA VAL A 12 4.251 -14.437 -0.511 1.00 0.00 H new ATOM 0 HB VAL A 12 1.526 -13.583 -1.573 1.00 0.00 H new ATOM 0 HG11 VAL A 12 1.237 -16.030 -1.872 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.635 -15.436 -2.798 1.00 0.00 H new ATOM 0 HG13 VAL A 12 2.887 -16.299 -1.262 1.00 0.00 H new ATOM 0 HG21 VAL A 12 0.612 -14.935 0.290 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.261 -15.210 0.901 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.573 -13.569 0.903 1.00 0.00 H new ATOM 183 N LEU A 13 4.038 -12.011 -2.610 1.00 0.00 N ATOM 184 CA LEU A 13 4.493 -11.506 -3.894 1.00 0.00 C ATOM 185 C LEU A 13 5.799 -10.730 -3.718 1.00 0.00 C ATOM 186 O LEU A 13 6.735 -10.887 -4.503 1.00 0.00 O ATOM 187 CB LEU A 13 3.399 -10.627 -4.530 1.00 0.00 C ATOM 188 CG LEU A 13 4.011 -9.403 -5.218 1.00 0.00 C ATOM 189 CD1 LEU A 13 4.971 -9.850 -6.327 1.00 0.00 C ATOM 190 CD2 LEU A 13 2.905 -8.555 -5.836 1.00 0.00 C ATOM 0 H LEU A 13 3.695 -11.294 -1.971 1.00 0.00 H new ATOM 0 HA LEU A 13 4.687 -12.343 -4.565 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.833 -11.212 -5.255 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.695 -10.304 -3.763 1.00 0.00 H new ATOM 0 HG LEU A 13 4.556 -8.819 -4.476 1.00 0.00 H new ATOM 0 HD11 LEU A 13 5.402 -8.973 -6.811 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.769 -10.455 -5.896 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.426 -10.440 -7.064 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.344 -7.685 -6.325 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.360 -9.147 -6.571 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.220 -8.225 -5.055 1.00 0.00 H new ATOM 202 N GLY A 14 5.854 -9.898 -2.670 1.00 0.00 N ATOM 203 CA GLY A 14 7.052 -9.107 -2.384 1.00 0.00 C ATOM 204 C GLY A 14 6.765 -7.600 -2.336 1.00 0.00 C ATOM 205 O GLY A 14 7.676 -6.805 -2.109 1.00 0.00 O ATOM 0 H GLY A 14 5.087 -9.757 -2.012 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.473 -9.424 -1.430 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.805 -9.306 -3.146 1.00 0.00 H new ATOM 209 N ILE A 15 5.508 -7.212 -2.548 1.00 0.00 N ATOM 210 CA ILE A 15 5.139 -5.801 -2.518 1.00 0.00 C ATOM 211 C ILE A 15 3.680 -5.646 -2.109 1.00 0.00 C ATOM 212 O ILE A 15 3.045 -6.610 -1.703 1.00 0.00 O ATOM 213 CB ILE A 15 5.349 -5.160 -3.890 1.00 0.00 C ATOM 214 CG1 ILE A 15 4.588 -5.960 -4.962 1.00 0.00 C ATOM 215 CG2 ILE A 15 6.841 -5.160 -4.230 1.00 0.00 C ATOM 216 CD1 ILE A 15 4.161 -5.024 -6.087 1.00 0.00 C ATOM 0 H ILE A 15 4.736 -7.850 -2.741 1.00 0.00 H new ATOM 0 HA ILE A 15 5.776 -5.300 -1.789 1.00 0.00 H new ATOM 0 HB ILE A 15 4.975 -4.136 -3.867 1.00 0.00 H new ATOM 0 HG12 ILE A 15 5.222 -6.754 -5.356 1.00 0.00 H new ATOM 0 HG13 ILE A 15 3.714 -6.439 -4.521 1.00 0.00 H new ATOM 0 HG21 ILE A 15 6.991 -4.703 -5.208 1.00 0.00 H new ATOM 0 HG22 ILE A 15 7.386 -4.592 -3.476 1.00 0.00 H new ATOM 0 HG23 ILE A 15 7.210 -6.185 -4.248 1.00 0.00 H new ATOM 0 HD11 ILE A 15 3.622 -5.590 -6.847 1.00 0.00 H new ATOM 0 HD12 ILE A 15 3.512 -4.246 -5.686 1.00 0.00 H new ATOM 0 HD13 ILE A 15 5.043 -4.566 -6.534 1.00 0.00 H new ATOM 228 N CYS A 16 3.155 -4.429 -2.229 1.00 0.00 N ATOM 229 CA CYS A 16 1.768 -4.170 -1.879 1.00 0.00 C ATOM 230 C CYS A 16 0.876 -4.352 -3.101 1.00 0.00 C ATOM 231 O CYS A 16 1.250 -3.994 -4.218 1.00 0.00 O ATOM 232 CB CYS A 16 1.627 -2.746 -1.341 1.00 0.00 C ATOM 233 SG CYS A 16 2.917 -2.434 -0.111 1.00 0.00 S ATOM 0 H CYS A 16 3.668 -3.614 -2.564 1.00 0.00 H new ATOM 0 HA CYS A 16 1.460 -4.877 -1.109 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.707 -2.028 -2.157 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.642 -2.611 -0.893 1.00 0.00 H new ATOM 238 N THR A 17 -0.305 -4.913 -2.869 1.00 0.00 N ATOM 239 CA THR A 17 -1.265 -5.153 -3.951 1.00 0.00 C ATOM 240 C THR A 17 -2.625 -4.561 -3.610 1.00 0.00 C ATOM 241 O THR A 17 -2.972 -4.412 -2.440 1.00 0.00 O ATOM 242 CB THR A 17 -1.420 -6.653 -4.200 1.00 0.00 C ATOM 243 OG1 THR A 17 -1.867 -7.290 -3.012 1.00 0.00 O ATOM 244 CG2 THR A 17 -0.078 -7.235 -4.622 1.00 0.00 C ATOM 0 H THR A 17 -0.624 -5.211 -1.947 1.00 0.00 H new ATOM 0 HA THR A 17 -0.882 -4.670 -4.850 1.00 0.00 H new ATOM 0 HB THR A 17 -2.152 -6.818 -4.991 1.00 0.00 H new ATOM 0 HG1 THR A 17 -2.104 -8.220 -3.209 1.00 0.00 H new ATOM 0 HG21 THR A 17 -0.185 -8.305 -4.800 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.259 -6.747 -5.536 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.655 -7.071 -3.832 1.00 0.00 H new ATOM 252 N ILE A 18 -3.394 -4.224 -4.637 1.00 0.00 N ATOM 253 CA ILE A 18 -4.704 -3.648 -4.430 1.00 0.00 C ATOM 254 C ILE A 18 -5.567 -4.579 -3.588 1.00 0.00 C ATOM 255 O ILE A 18 -5.650 -5.777 -3.858 1.00 0.00 O ATOM 256 CB ILE A 18 -5.373 -3.387 -5.780 1.00 0.00 C ATOM 257 CG1 ILE A 18 -6.522 -2.395 -5.599 1.00 0.00 C ATOM 258 CG2 ILE A 18 -5.924 -4.701 -6.329 1.00 0.00 C ATOM 259 CD1 ILE A 18 -6.801 -1.706 -6.924 1.00 0.00 C ATOM 0 H ILE A 18 -3.130 -4.341 -5.615 1.00 0.00 H new ATOM 0 HA ILE A 18 -4.594 -2.704 -3.897 1.00 0.00 H new ATOM 0 HB ILE A 18 -4.642 -2.973 -6.475 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -7.415 -2.914 -5.250 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -6.265 -1.657 -4.839 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -6.402 -4.521 -7.292 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -5.108 -5.413 -6.457 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -6.655 -5.109 -5.631 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -7.620 -0.997 -6.800 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -5.908 -1.175 -7.253 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -7.076 -2.451 -7.671 1.00 0.00 H new ATOM 271 N THR A 19 -6.207 -4.019 -2.568 1.00 0.00 N ATOM 272 CA THR A 19 -7.061 -4.810 -1.690 1.00 0.00 C ATOM 273 C THR A 19 -8.497 -4.829 -2.207 1.00 0.00 C ATOM 274 O THR A 19 -8.892 -3.978 -3.004 1.00 0.00 O ATOM 275 CB THR A 19 -7.036 -4.235 -0.273 1.00 0.00 C ATOM 276 OG1 THR A 19 -8.215 -4.624 0.417 1.00 0.00 O ATOM 277 CG2 THR A 19 -6.957 -2.712 -0.340 1.00 0.00 C ATOM 0 H THR A 19 -6.152 -3.029 -2.330 1.00 0.00 H new ATOM 0 HA THR A 19 -6.679 -5.831 -1.674 1.00 0.00 H new ATOM 0 HB THR A 19 -6.164 -4.617 0.259 1.00 0.00 H new ATOM 0 HG1 THR A 19 -8.198 -4.257 1.326 1.00 0.00 H new ATOM 0 HG21 THR A 19 -6.939 -2.304 0.671 1.00 0.00 H new ATOM 0 HG22 THR A 19 -6.049 -2.418 -0.866 1.00 0.00 H new ATOM 0 HG23 THR A 19 -7.826 -2.326 -0.872 1.00 0.00 H new ATOM 285 N LEU A 20 -9.278 -5.801 -1.747 1.00 0.00 N ATOM 286 CA LEU A 20 -10.664 -5.920 -2.167 1.00 0.00 C ATOM 287 C LEU A 20 -11.490 -4.747 -1.642 1.00 0.00 C ATOM 288 O LEU A 20 -12.567 -4.453 -2.159 1.00 0.00 O ATOM 289 CB LEU A 20 -11.248 -7.239 -1.651 1.00 0.00 C ATOM 290 CG LEU A 20 -10.825 -8.401 -2.569 1.00 0.00 C ATOM 291 CD1 LEU A 20 -11.480 -8.255 -3.951 1.00 0.00 C ATOM 292 CD2 LEU A 20 -9.303 -8.388 -2.727 1.00 0.00 C ATOM 0 H LEU A 20 -8.973 -6.515 -1.085 1.00 0.00 H new ATOM 0 HA LEU A 20 -10.700 -5.907 -3.256 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -10.903 -7.425 -0.634 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -12.335 -7.174 -1.612 1.00 0.00 H new ATOM 0 HG LEU A 20 -11.147 -9.342 -2.123 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -11.172 -9.083 -4.589 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -12.565 -8.265 -3.842 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -11.169 -7.313 -4.403 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -8.998 -9.209 -3.376 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -8.991 -7.441 -3.168 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -8.835 -8.505 -1.750 1.00 0.00 H new ATOM 304 N SER A 21 -10.975 -4.081 -0.614 1.00 0.00 N ATOM 305 CA SER A 21 -11.669 -2.943 -0.021 1.00 0.00 C ATOM 306 C SER A 21 -11.817 -1.821 -1.040 1.00 0.00 C ATOM 307 O SER A 21 -12.685 -0.961 -0.910 1.00 0.00 O ATOM 308 CB SER A 21 -10.896 -2.431 1.194 1.00 0.00 C ATOM 309 OG SER A 21 -9.634 -1.934 0.772 1.00 0.00 O ATOM 0 H SER A 21 -10.083 -4.308 -0.175 1.00 0.00 H new ATOM 0 HA SER A 21 -12.660 -3.270 0.294 1.00 0.00 H new ATOM 0 HB2 SER A 21 -11.461 -1.644 1.694 1.00 0.00 H new ATOM 0 HB3 SER A 21 -10.760 -3.234 1.918 1.00 0.00 H new ATOM 0 HG SER A 21 -9.136 -1.603 1.549 1.00 0.00 H new ATOM 315 N ARG A 22 -10.968 -1.844 -2.058 1.00 0.00 N ATOM 316 CA ARG A 22 -11.010 -0.829 -3.100 1.00 0.00 C ATOM 317 C ARG A 22 -12.373 -0.825 -3.782 1.00 0.00 C ATOM 318 O ARG A 22 -12.883 0.226 -4.167 1.00 0.00 O ATOM 319 CB ARG A 22 -9.913 -1.089 -4.137 1.00 0.00 C ATOM 320 CG ARG A 22 -9.969 -0.011 -5.223 1.00 0.00 C ATOM 321 CD ARG A 22 -10.604 -0.590 -6.489 1.00 0.00 C ATOM 322 NE ARG A 22 -10.707 0.439 -7.519 1.00 0.00 N ATOM 323 CZ ARG A 22 -11.145 0.147 -8.740 1.00 0.00 C ATOM 324 NH1 ARG A 22 -11.488 -1.077 -9.035 1.00 0.00 N ATOM 325 NH2 ARG A 22 -11.231 1.084 -9.643 1.00 0.00 N ATOM 0 H ARG A 22 -10.244 -2.552 -2.184 1.00 0.00 H new ATOM 0 HA ARG A 22 -10.842 0.145 -2.640 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -8.935 -1.085 -3.656 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -10.045 -2.075 -4.582 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -10.548 0.843 -4.872 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -8.965 0.352 -5.441 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -10.005 -1.423 -6.856 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -11.594 -0.985 -6.260 1.00 0.00 H new ATOM 0 HE ARG A 22 -10.439 1.398 -7.298 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -11.420 -1.810 -8.329 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -11.824 -1.301 -9.972 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -10.962 2.041 -9.413 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -11.567 0.860 -10.580 1.00 0.00 H new ATOM 339 N ILE A 23 -12.951 -2.010 -3.942 1.00 0.00 N ATOM 340 CA ILE A 23 -14.253 -2.126 -4.597 1.00 0.00 C ATOM 341 C ILE A 23 -15.330 -1.371 -3.815 1.00 0.00 C ATOM 342 O ILE A 23 -15.313 -0.141 -3.753 1.00 0.00 O ATOM 343 CB ILE A 23 -14.645 -3.600 -4.719 1.00 0.00 C ATOM 344 CG1 ILE A 23 -13.565 -4.351 -5.503 1.00 0.00 C ATOM 345 CG2 ILE A 23 -15.981 -3.721 -5.460 1.00 0.00 C ATOM 346 CD1 ILE A 23 -13.851 -5.854 -5.459 1.00 0.00 C ATOM 0 H ILE A 23 -12.547 -2.894 -3.633 1.00 0.00 H new ATOM 0 HA ILE A 23 -14.174 -1.685 -5.591 1.00 0.00 H new ATOM 0 HB ILE A 23 -14.743 -4.029 -3.722 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -13.544 -4.005 -6.536 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -12.583 -4.145 -5.078 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -16.256 -4.772 -5.545 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -16.754 -3.187 -4.907 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -15.885 -3.290 -6.456 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -13.082 -6.387 -6.017 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -13.850 -6.194 -4.424 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -14.826 -6.052 -5.905 1.00 0.00 H new ATOM 358 N GLU A 24 -16.265 -2.114 -3.223 1.00 0.00 N ATOM 359 CA GLU A 24 -17.351 -1.503 -2.452 1.00 0.00 C ATOM 360 C GLU A 24 -17.339 -1.991 -1.018 1.00 0.00 C ATOM 361 O GLU A 24 -17.669 -3.145 -0.748 1.00 0.00 O ATOM 362 CB GLU A 24 -18.681 -1.865 -3.082 1.00 0.00 C ATOM 363 CG GLU A 24 -18.820 -1.135 -4.419 1.00 0.00 C ATOM 364 CD GLU A 24 -20.085 -1.589 -5.139 1.00 0.00 C ATOM 365 OE1 GLU A 24 -20.666 -2.574 -4.712 1.00 0.00 O ATOM 366 OE2 GLU A 24 -20.457 -0.943 -6.105 1.00 0.00 O ATOM 0 H GLU A 24 -16.294 -3.133 -3.261 1.00 0.00 H new ATOM 0 HA GLU A 24 -17.209 -0.422 -2.457 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -18.743 -2.943 -3.234 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -19.499 -1.589 -2.417 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -18.855 -0.058 -4.252 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -17.948 -1.333 -5.042 1.00 0.00 H new ATOM 373 N HIS A 25 -16.949 -1.114 -0.095 1.00 0.00 N ATOM 374 CA HIS A 25 -16.894 -1.480 1.303 1.00 0.00 C ATOM 375 C HIS A 25 -16.940 -0.216 2.191 1.00 0.00 C ATOM 376 O HIS A 25 -16.397 0.843 1.825 1.00 0.00 O ATOM 377 CB HIS A 25 -15.605 -2.270 1.574 1.00 0.00 C ATOM 378 CG HIS A 25 -15.514 -3.443 0.629 1.00 0.00 C ATOM 379 ND1 HIS A 25 -15.040 -3.545 -0.656 1.00 0.00 N flip ATOM 380 CD2 HIS A 25 -15.956 -4.711 0.971 1.00 0.00 C flip ATOM 381 CE1 HIS A 25 -15.185 -4.855 -1.105 1.00 0.00 C flip ATOM 382 NE2 HIS A 25 -15.742 -5.514 -0.086 1.00 0.00 N flip ATOM 0 H HIS A 25 -16.670 -0.154 -0.296 1.00 0.00 H new ATOM 0 HA HIS A 25 -17.756 -2.102 1.544 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -14.738 -1.622 1.448 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -15.593 -2.621 2.606 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -16.393 -5.001 1.915 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -14.907 -5.253 -2.070 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -15.977 -6.506 -0.107 1.00 0.00 H new ATOM 390 N PRO A 26 -17.565 -0.305 3.345 1.00 0.00 N ATOM 391 CA PRO A 26 -17.669 0.841 4.294 1.00 0.00 C ATOM 392 C PRO A 26 -16.324 1.209 4.909 1.00 0.00 C ATOM 393 O PRO A 26 -16.053 2.376 5.186 1.00 0.00 O ATOM 394 CB PRO A 26 -18.646 0.347 5.366 1.00 0.00 C ATOM 395 CG PRO A 26 -18.567 -1.138 5.314 1.00 0.00 C ATOM 396 CD PRO A 26 -18.237 -1.495 3.870 1.00 0.00 C ATOM 0 HA PRO A 26 -18.006 1.749 3.795 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -18.370 0.721 6.352 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -19.659 0.694 5.165 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -17.800 -1.511 5.992 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -19.511 -1.589 5.621 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -17.592 -2.372 3.815 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -19.138 -1.726 3.302 1.00 0.00 H new ATOM 404 N GLY A 27 -15.483 0.202 5.115 1.00 0.00 N ATOM 405 CA GLY A 27 -14.166 0.428 5.693 1.00 0.00 C ATOM 406 C GLY A 27 -13.241 1.107 4.691 1.00 0.00 C ATOM 407 O GLY A 27 -12.179 1.612 5.056 1.00 0.00 O ATOM 0 H GLY A 27 -15.688 -0.772 4.892 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -14.258 1.046 6.586 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -13.734 -0.522 6.006 1.00 0.00 H new ATOM 411 N ASN A 28 -13.646 1.110 3.423 1.00 0.00 N ATOM 412 CA ASN A 28 -12.842 1.729 2.378 1.00 0.00 C ATOM 413 C ASN A 28 -13.167 3.211 2.250 1.00 0.00 C ATOM 414 O ASN A 28 -12.268 4.052 2.214 1.00 0.00 O ATOM 415 CB ASN A 28 -13.094 1.029 1.044 1.00 0.00 C ATOM 416 CG ASN A 28 -11.996 1.385 0.048 1.00 0.00 C ATOM 417 OD1 ASN A 28 -12.273 1.424 -1.227 1.00 0.00 O flip ATOM 418 ND2 ASN A 28 -10.856 1.635 0.441 1.00 0.00 N flip ATOM 0 H ASN A 28 -14.519 0.694 3.098 1.00 0.00 H new ATOM 0 HA ASN A 28 -11.791 1.627 2.649 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -13.125 -0.051 1.192 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -14.065 1.325 0.647 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -10.642 1.604 1.438 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -10.126 1.873 -0.230 1.00 0.00 H new ATOM 425 N TYR A 29 -14.459 3.518 2.185 1.00 0.00 N ATOM 426 CA TYR A 29 -14.902 4.912 2.065 1.00 0.00 C ATOM 427 C TYR A 29 -16.360 5.078 2.478 1.00 0.00 C ATOM 428 O TYR A 29 -16.751 6.109 3.024 1.00 0.00 O ATOM 429 CB TYR A 29 -14.715 5.410 0.632 1.00 0.00 C ATOM 430 CG TYR A 29 -15.428 4.483 -0.303 1.00 0.00 C ATOM 431 CD1 TYR A 29 -16.777 4.698 -0.611 1.00 0.00 C ATOM 432 CD2 TYR A 29 -14.747 3.395 -0.860 1.00 0.00 C ATOM 433 CE1 TYR A 29 -17.444 3.824 -1.477 1.00 0.00 C ATOM 434 CE2 TYR A 29 -15.415 2.521 -1.726 1.00 0.00 C ATOM 435 CZ TYR A 29 -16.764 2.735 -2.035 1.00 0.00 C ATOM 436 OH TYR A 29 -17.422 1.875 -2.890 1.00 0.00 O ATOM 0 H TYR A 29 -15.214 2.832 2.213 1.00 0.00 H new ATOM 0 HA TYR A 29 -14.287 5.507 2.740 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -15.107 6.422 0.531 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -13.655 5.453 0.384 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -17.302 5.538 -0.181 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -13.707 3.230 -0.622 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -18.484 3.990 -1.715 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -14.890 1.681 -2.156 1.00 0.00 H new ATOM 0 HH TYR A 29 -16.767 1.384 -3.428 1.00 0.00 H new ATOM 446 N ASP A 30 -17.154 4.057 2.218 1.00 0.00 N ATOM 447 CA ASP A 30 -18.576 4.095 2.570 1.00 0.00 C ATOM 448 C ASP A 30 -19.303 5.198 1.799 1.00 0.00 C ATOM 449 O ASP A 30 -19.678 6.226 2.363 1.00 0.00 O ATOM 450 CB ASP A 30 -18.735 4.328 4.080 1.00 0.00 C ATOM 451 CG ASP A 30 -20.075 3.772 4.556 1.00 0.00 C ATOM 452 OD1 ASP A 30 -20.882 3.421 3.711 1.00 0.00 O ATOM 453 OD2 ASP A 30 -20.273 3.704 5.758 1.00 0.00 O ATOM 0 H ASP A 30 -16.850 3.194 1.768 1.00 0.00 H new ATOM 0 HA ASP A 30 -19.019 3.137 2.300 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -17.920 3.845 4.619 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -18.675 5.394 4.300 1.00 0.00 H new ATOM 458 N TYR A 31 -19.499 4.976 0.503 1.00 0.00 N ATOM 459 CA TYR A 31 -20.180 5.956 -0.334 1.00 0.00 C ATOM 460 C TYR A 31 -19.512 7.322 -0.206 1.00 0.00 C ATOM 461 O TYR A 31 -18.533 7.548 -0.899 1.00 0.00 O ATOM 462 CB TYR A 31 -21.652 6.064 0.076 1.00 0.00 C ATOM 463 CG TYR A 31 -22.319 7.161 -0.720 1.00 0.00 C ATOM 464 CD1 TYR A 31 -22.694 6.929 -2.049 1.00 0.00 C ATOM 465 CD2 TYR A 31 -22.559 8.407 -0.131 1.00 0.00 C ATOM 466 CE1 TYR A 31 -23.311 7.946 -2.788 1.00 0.00 C ATOM 467 CE2 TYR A 31 -23.175 9.424 -0.871 1.00 0.00 C ATOM 468 CZ TYR A 31 -23.552 9.194 -2.199 1.00 0.00 C ATOM 469 OH TYR A 31 -24.160 10.195 -2.929 1.00 0.00 O ATOM 470 OXT TYR A 31 -19.988 8.121 0.583 1.00 0.00 O ATOM 0 H TYR A 31 -19.199 4.133 0.013 1.00 0.00 H new ATOM 0 HA TYR A 31 -20.117 5.627 -1.371 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -22.159 5.115 -0.097 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -21.729 6.276 1.142 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -22.508 5.967 -2.503 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -22.269 8.585 0.894 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -23.601 7.768 -3.813 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -23.359 10.386 -0.417 1.00 0.00 H new ATOM 0 HH TYR A 31 -24.254 10.996 -2.372 1.00 0.00 H new TER 480 TYR A 31