USER MOD reduce.3.24.130724 H: found=0, std=0, add=229, rem=0, adj=9 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= -0.0814 USER MOD Set 1.2: A 21 SER OG : rot -170:sc= -2.08! USER MOD Set 1.3: A 29 TYR OH : rot -49:sc= -0.452 USER MOD Set 2.1: A 10 ASN :FLIP amide:sc= -0.32 F(o=-2.7,f=-0.32) USER MOD Set 2.2: A 17 THR OG1 : rot 178:sc= 0 USER MOD Single : A 1 PCA N :NH3+ 180:sc= -0.0193 (180deg=-0.0193) USER MOD Single : A 4 GLN : amide:sc= 0 K(o=0,f=-1.3!) 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 :FLIP no HD1:sc= -0.502 F(o=-2,f=-0.5) USER MOD Single : A 28 ASN : amide:sc= -1.53 X(o=-1.5,f=-2!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 7.941 -2.382 4.242 1.00 0.00 N HETATM 2 CA PCA A 1 6.717 -2.880 3.578 1.00 0.00 C HETATM 3 CB PCA A 1 6.266 -4.086 4.402 1.00 0.00 C HETATM 4 CG PCA A 1 7.275 -4.190 5.537 1.00 0.00 C HETATM 5 CD PCA A 1 8.133 -3.126 5.321 1.00 0.00 C HETATM 6 OE PCA A 1 9.051 -2.871 6.100 1.00 0.00 O HETATM 7 C PCA A 1 5.721 -1.907 3.565 1.00 0.00 C HETATM 8 O PCA A 1 4.534 -2.274 3.702 1.00 0.00 O HETATM 0 H2 PCA A 1 8.666 -3.127 4.237 1.00 0.00 H new HETATM 0 HA PCA A 1 6.911 -3.142 2.538 1.00 0.00 H new HETATM 0 HB2 PCA A 1 5.255 -3.946 4.785 1.00 0.00 H new HETATM 0 HB3 PCA A 1 6.256 -4.994 3.799 1.00 0.00 H new HETATM 0 HG2 PCA A 1 6.789 -4.120 6.510 1.00 0.00 H new HETATM 0 HG3 PCA A 1 7.806 -5.142 5.513 1.00 0.00 H new ATOM 15 N TRP A 2 6.100 -0.642 3.407 1.00 0.00 N ATOM 16 CA TRP A 2 5.123 0.439 3.379 1.00 0.00 C ATOM 17 C TRP A 2 4.224 0.312 2.155 1.00 0.00 C ATOM 18 O TRP A 2 4.706 0.090 1.044 1.00 0.00 O ATOM 19 CB TRP A 2 5.840 1.790 3.355 1.00 0.00 C ATOM 20 CG TRP A 2 4.831 2.891 3.447 1.00 0.00 C ATOM 21 CD1 TRP A 2 4.382 3.435 4.601 1.00 0.00 C ATOM 22 CD2 TRP A 2 4.142 3.587 2.369 1.00 0.00 C ATOM 23 NE1 TRP A 2 3.460 4.422 4.299 1.00 0.00 N ATOM 24 CE2 TRP A 2 3.278 4.553 2.937 1.00 0.00 C ATOM 25 CE3 TRP A 2 4.182 3.476 0.968 1.00 0.00 C ATOM 26 CZ2 TRP A 2 2.482 5.380 2.142 1.00 0.00 C ATOM 27 CZ3 TRP A 2 3.381 4.306 0.165 1.00 0.00 C ATOM 28 CH2 TRP A 2 2.533 5.256 0.752 1.00 0.00 C ATOM 0 H TRP A 2 7.069 -0.343 3.297 1.00 0.00 H new ATOM 0 HA TRP A 2 4.507 0.374 4.276 1.00 0.00 H new ATOM 0 HB2 TRP A 2 6.543 1.856 4.186 1.00 0.00 H new ATOM 0 HB3 TRP A 2 6.420 1.890 2.438 1.00 0.00 H new ATOM 0 HD1 TRP A 2 4.692 3.147 5.595 1.00 0.00 H new ATOM 0 HE1 TRP A 2 2.974 4.984 4.998 1.00 0.00 H new ATOM 0 HE3 TRP A 2 4.832 2.748 0.506 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 1.831 6.111 2.599 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 3.419 4.212 -0.910 1.00 0.00 H new ATOM 0 HH2 TRP A 2 1.920 5.891 0.130 1.00 0.00 H new ATOM 39 N CYS A 3 2.916 0.451 2.367 1.00 0.00 N ATOM 40 CA CYS A 3 1.953 0.345 1.272 1.00 0.00 C ATOM 41 C CYS A 3 1.132 1.634 1.101 1.00 0.00 C ATOM 42 O CYS A 3 0.946 2.382 2.062 1.00 0.00 O ATOM 43 CB CYS A 3 0.995 -0.820 1.529 1.00 0.00 C ATOM 44 SG CYS A 3 1.925 -2.371 1.586 1.00 0.00 S ATOM 0 H CYS A 3 2.501 0.636 3.280 1.00 0.00 H new ATOM 0 HA CYS A 3 2.522 0.176 0.358 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.465 -0.667 2.469 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.242 -0.865 0.742 1.00 0.00 H new ATOM 49 N GLN A 4 0.654 1.880 -0.112 1.00 0.00 N ATOM 50 CA GLN A 4 -0.126 3.074 -0.387 1.00 0.00 C ATOM 51 C GLN A 4 -1.619 2.817 -0.153 1.00 0.00 C ATOM 52 O GLN A 4 -2.040 1.670 0.000 1.00 0.00 O ATOM 53 CB GLN A 4 0.096 3.525 -1.834 1.00 0.00 C ATOM 54 CG GLN A 4 1.089 2.587 -2.529 1.00 0.00 C ATOM 55 CD GLN A 4 1.374 3.081 -3.943 1.00 0.00 C ATOM 56 OE1 GLN A 4 0.898 4.144 -4.341 1.00 0.00 O ATOM 57 NE2 GLN A 4 2.130 2.366 -4.731 1.00 0.00 N ATOM 0 H GLN A 4 0.793 1.269 -0.917 1.00 0.00 H new ATOM 0 HA GLN A 4 0.204 3.859 0.293 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -0.852 3.528 -2.372 1.00 0.00 H new ATOM 0 HB3 GLN A 4 0.475 4.547 -1.851 1.00 0.00 H new ATOM 0 HG2 GLN A 4 2.016 2.539 -1.958 1.00 0.00 H new ATOM 0 HG3 GLN A 4 0.683 1.576 -2.563 1.00 0.00 H new ATOM 0 HE21 GLN A 4 2.523 1.485 -4.399 1.00 0.00 H new ATOM 0 HE22 GLN A 4 2.327 2.688 -5.679 1.00 0.00 H new ATOM 66 N PRO A 5 -2.423 3.860 -0.128 1.00 0.00 N ATOM 67 CA PRO A 5 -3.895 3.732 0.081 1.00 0.00 C ATOM 68 C PRO A 5 -4.539 2.838 -0.973 1.00 0.00 C ATOM 69 O PRO A 5 -4.205 2.914 -2.155 1.00 0.00 O ATOM 70 CB PRO A 5 -4.426 5.163 -0.061 1.00 0.00 C ATOM 71 CG PRO A 5 -3.250 6.058 0.123 1.00 0.00 C ATOM 72 CD PRO A 5 -2.018 5.266 -0.294 1.00 0.00 C ATOM 0 HA PRO A 5 -4.122 3.280 1.046 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -4.882 5.314 -1.039 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -5.194 5.370 0.684 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -3.352 6.959 -0.482 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -3.169 6.379 1.161 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -1.736 5.481 -1.325 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -1.158 5.509 0.329 1.00 0.00 H new ATOM 80 N GLY A 6 -5.468 2.003 -0.537 1.00 0.00 N ATOM 81 CA GLY A 6 -6.165 1.102 -1.448 1.00 0.00 C ATOM 82 C GLY A 6 -5.338 -0.150 -1.734 1.00 0.00 C ATOM 83 O GLY A 6 -5.767 -1.026 -2.485 1.00 0.00 O ATOM 0 H GLY A 6 -5.758 1.928 0.438 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -7.124 0.816 -1.016 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -6.378 1.621 -2.383 1.00 0.00 H new ATOM 87 N TYR A 7 -4.156 -0.229 -1.127 1.00 0.00 N ATOM 88 CA TYR A 7 -3.273 -1.379 -1.314 1.00 0.00 C ATOM 89 C TYR A 7 -2.921 -2.010 0.027 1.00 0.00 C ATOM 90 O TYR A 7 -3.124 -1.413 1.083 1.00 0.00 O ATOM 91 CB TYR A 7 -1.987 -0.957 -2.021 1.00 0.00 C ATOM 92 CG TYR A 7 -2.244 -0.799 -3.498 1.00 0.00 C ATOM 93 CD1 TYR A 7 -3.043 0.250 -3.968 1.00 0.00 C ATOM 94 CD2 TYR A 7 -1.695 -1.719 -4.399 1.00 0.00 C ATOM 95 CE1 TYR A 7 -3.291 0.380 -5.340 1.00 0.00 C ATOM 96 CE2 TYR A 7 -1.943 -1.589 -5.771 1.00 0.00 C ATOM 97 CZ TYR A 7 -2.741 -0.540 -6.241 1.00 0.00 C ATOM 98 OH TYR A 7 -2.986 -0.412 -7.593 1.00 0.00 O ATOM 0 H TYR A 7 -3.787 0.488 -0.502 1.00 0.00 H new ATOM 0 HA TYR A 7 -3.801 -2.109 -1.928 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.623 -0.018 -1.604 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -1.209 -1.702 -1.856 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.468 0.959 -3.273 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -1.080 -2.529 -4.036 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.906 1.190 -5.703 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -1.519 -2.298 -6.466 1.00 0.00 H new ATOM 0 HH TYR A 7 -2.530 -1.131 -8.078 1.00 0.00 H new ATOM 108 N ALA A 8 -2.387 -3.218 -0.027 1.00 0.00 N ATOM 109 CA ALA A 8 -1.994 -3.928 1.184 1.00 0.00 C ATOM 110 C ALA A 8 -0.736 -4.751 0.928 1.00 0.00 C ATOM 111 O ALA A 8 -0.612 -5.405 -0.107 1.00 0.00 O ATOM 112 CB ALA A 8 -3.125 -4.844 1.654 1.00 0.00 C ATOM 0 H ALA A 8 -2.215 -3.729 -0.893 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.787 -3.194 1.963 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -2.817 -5.368 2.559 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -4.013 -4.248 1.864 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -3.352 -5.571 0.874 1.00 0.00 H new ATOM 118 N TYR A 9 0.192 -4.716 1.876 1.00 0.00 N ATOM 119 CA TYR A 9 1.436 -5.455 1.733 1.00 0.00 C ATOM 120 C TYR A 9 1.161 -6.896 1.341 1.00 0.00 C ATOM 121 O TYR A 9 0.245 -7.529 1.867 1.00 0.00 O ATOM 122 CB TYR A 9 2.239 -5.423 3.036 1.00 0.00 C ATOM 123 CG TYR A 9 3.488 -6.284 2.902 1.00 0.00 C ATOM 124 CD1 TYR A 9 4.300 -6.185 1.767 1.00 0.00 C ATOM 125 CD2 TYR A 9 3.823 -7.178 3.927 1.00 0.00 C ATOM 126 CE1 TYR A 9 5.447 -6.981 1.655 1.00 0.00 C ATOM 127 CE2 TYR A 9 4.969 -7.972 3.815 1.00 0.00 C ATOM 128 CZ TYR A 9 5.782 -7.874 2.679 1.00 0.00 C ATOM 129 OH TYR A 9 6.912 -8.658 2.569 1.00 0.00 O ATOM 0 H TYR A 9 0.107 -4.188 2.745 1.00 0.00 H new ATOM 0 HA TYR A 9 2.019 -4.977 0.946 1.00 0.00 H new ATOM 0 HB2 TYR A 9 2.519 -4.397 3.275 1.00 0.00 H new ATOM 0 HB3 TYR A 9 1.625 -5.786 3.860 1.00 0.00 H new ATOM 0 HD1 TYR A 9 4.042 -5.495 0.977 1.00 0.00 H new ATOM 0 HD2 TYR A 9 3.197 -7.254 4.803 1.00 0.00 H new ATOM 0 HE1 TYR A 9 6.073 -6.906 0.778 1.00 0.00 H new ATOM 0 HE2 TYR A 9 5.227 -8.661 4.605 1.00 0.00 H new ATOM 0 HH TYR A 9 6.999 -9.221 3.367 1.00 0.00 H new ATOM 139 N ASN A 10 1.956 -7.404 0.405 1.00 0.00 N ATOM 140 CA ASN A 10 1.790 -8.770 -0.065 1.00 0.00 C ATOM 141 C ASN A 10 3.066 -9.591 0.207 1.00 0.00 C ATOM 142 O ASN A 10 3.965 -9.657 -0.632 1.00 0.00 O ATOM 143 CB ASN A 10 1.484 -8.760 -1.561 1.00 0.00 C ATOM 144 CG ASN A 10 0.539 -9.907 -1.892 1.00 0.00 C ATOM 145 OD1 ASN A 10 1.028 -11.044 -2.305 1.00 0.00 O flip ATOM 146 ND2 ASN A 10 -0.678 -9.765 -1.771 1.00 0.00 N flip ATOM 0 H ASN A 10 2.717 -6.891 -0.040 1.00 0.00 H new ATOM 0 HA ASN A 10 0.961 -9.232 0.471 1.00 0.00 H new ATOM 0 HB2 ASN A 10 1.033 -7.809 -1.845 1.00 0.00 H new ATOM 0 HB3 ASN A 10 2.407 -8.858 -2.133 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -1.058 -8.875 -1.448 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -1.306 -10.537 -1.994 1.00 0.00 H new ATOM 153 N PRO A 11 3.162 -10.208 1.364 1.00 0.00 N ATOM 154 CA PRO A 11 4.350 -11.030 1.751 1.00 0.00 C ATOM 155 C PRO A 11 4.490 -12.281 0.887 1.00 0.00 C ATOM 156 O PRO A 11 5.419 -13.068 1.071 1.00 0.00 O ATOM 157 CB PRO A 11 4.091 -11.422 3.211 1.00 0.00 C ATOM 158 CG PRO A 11 2.894 -10.652 3.669 1.00 0.00 C ATOM 159 CD PRO A 11 2.149 -10.189 2.425 1.00 0.00 C ATOM 0 HA PRO A 11 5.276 -10.472 1.616 1.00 0.00 H new ATOM 0 HB2 PRO A 11 3.915 -12.494 3.296 1.00 0.00 H new ATOM 0 HB3 PRO A 11 4.957 -11.191 3.831 1.00 0.00 H new ATOM 0 HG2 PRO A 11 2.252 -11.275 4.292 1.00 0.00 H new ATOM 0 HG3 PRO A 11 3.196 -9.798 4.276 1.00 0.00 H new ATOM 0 HD2 PRO A 11 1.316 -10.852 2.191 1.00 0.00 H new ATOM 0 HD3 PRO A 11 1.733 -9.190 2.560 1.00 0.00 H new ATOM 167 N VAL A 12 3.562 -12.463 -0.047 1.00 0.00 N ATOM 168 CA VAL A 12 3.592 -13.633 -0.919 1.00 0.00 C ATOM 169 C VAL A 12 4.115 -13.256 -2.293 1.00 0.00 C ATOM 170 O VAL A 12 4.560 -14.112 -3.058 1.00 0.00 O ATOM 171 CB VAL A 12 2.186 -14.229 -1.051 1.00 0.00 C ATOM 172 CG1 VAL A 12 2.266 -15.590 -1.754 1.00 0.00 C ATOM 173 CG2 VAL A 12 1.574 -14.408 0.340 1.00 0.00 C ATOM 0 H VAL A 12 2.787 -11.823 -0.219 1.00 0.00 H new ATOM 0 HA VAL A 12 4.257 -14.375 -0.477 1.00 0.00 H new ATOM 0 HB VAL A 12 1.563 -13.555 -1.639 1.00 0.00 H new ATOM 0 HG11 VAL A 12 1.265 -16.011 -1.846 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.699 -15.462 -2.746 1.00 0.00 H new ATOM 0 HG13 VAL A 12 2.891 -16.265 -1.170 1.00 0.00 H new ATOM 0 HG21 VAL A 12 0.574 -14.832 0.246 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.199 -15.080 0.929 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.512 -13.440 0.838 1.00 0.00 H new ATOM 183 N LEU A 13 4.057 -11.968 -2.596 1.00 0.00 N ATOM 184 CA LEU A 13 4.538 -11.472 -3.874 1.00 0.00 C ATOM 185 C LEU A 13 5.833 -10.689 -3.667 1.00 0.00 C ATOM 186 O LEU A 13 6.780 -10.821 -4.442 1.00 0.00 O ATOM 187 CB LEU A 13 3.448 -10.610 -4.547 1.00 0.00 C ATOM 188 CG LEU A 13 4.066 -9.387 -5.231 1.00 0.00 C ATOM 189 CD1 LEU A 13 5.048 -9.837 -6.320 1.00 0.00 C ATOM 190 CD2 LEU A 13 2.967 -8.544 -5.876 1.00 0.00 C ATOM 0 H LEU A 13 3.683 -11.250 -1.976 1.00 0.00 H new ATOM 0 HA LEU A 13 4.755 -12.309 -4.538 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.907 -11.208 -5.281 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.722 -10.287 -3.801 1.00 0.00 H new ATOM 0 HG LEU A 13 4.593 -8.797 -4.482 1.00 0.00 H new ATOM 0 HD11 LEU A 13 5.483 -8.961 -6.802 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.840 -10.435 -5.871 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.519 -10.434 -7.063 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.412 -7.675 -6.361 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.438 -9.142 -6.618 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.266 -8.212 -5.110 1.00 0.00 H new ATOM 202 N GLY A 14 5.865 -9.879 -2.605 1.00 0.00 N ATOM 203 CA GLY A 14 7.052 -9.086 -2.289 1.00 0.00 C ATOM 204 C GLY A 14 6.756 -7.582 -2.246 1.00 0.00 C ATOM 205 O GLY A 14 7.641 -6.785 -1.935 1.00 0.00 O ATOM 0 H GLY A 14 5.088 -9.757 -1.955 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.451 -9.403 -1.325 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.824 -9.280 -3.033 1.00 0.00 H new ATOM 209 N ILE A 15 5.518 -7.199 -2.557 1.00 0.00 N ATOM 210 CA ILE A 15 5.134 -5.789 -2.542 1.00 0.00 C ATOM 211 C ILE A 15 3.668 -5.638 -2.157 1.00 0.00 C ATOM 212 O ILE A 15 3.024 -6.607 -1.760 1.00 0.00 O ATOM 213 CB ILE A 15 5.369 -5.148 -3.915 1.00 0.00 C ATOM 214 CG1 ILE A 15 4.625 -5.946 -4.999 1.00 0.00 C ATOM 215 CG2 ILE A 15 6.867 -5.154 -4.225 1.00 0.00 C ATOM 216 CD1 ILE A 15 4.191 -5.006 -6.124 1.00 0.00 C ATOM 0 H ILE A 15 4.770 -7.840 -2.820 1.00 0.00 H new ATOM 0 HA ILE A 15 5.753 -5.282 -1.802 1.00 0.00 H new ATOM 0 HB ILE A 15 4.996 -4.124 -3.902 1.00 0.00 H new ATOM 0 HG12 ILE A 15 5.271 -6.729 -5.395 1.00 0.00 H new ATOM 0 HG13 ILE A 15 3.754 -6.439 -4.568 1.00 0.00 H new ATOM 0 HG21 ILE A 15 7.038 -4.699 -5.201 1.00 0.00 H new ATOM 0 HG22 ILE A 15 7.399 -4.586 -3.461 1.00 0.00 H new ATOM 0 HG23 ILE A 15 7.233 -6.181 -4.234 1.00 0.00 H new ATOM 0 HD11 ILE A 15 3.664 -5.575 -6.890 1.00 0.00 H new ATOM 0 HD12 ILE A 15 3.529 -4.239 -5.722 1.00 0.00 H new ATOM 0 HD13 ILE A 15 5.070 -4.533 -6.563 1.00 0.00 H new ATOM 228 N CYS A 16 3.144 -4.419 -2.280 1.00 0.00 N ATOM 229 CA CYS A 16 1.757 -4.164 -1.944 1.00 0.00 C ATOM 230 C CYS A 16 0.874 -4.348 -3.166 1.00 0.00 C ATOM 231 O CYS A 16 1.259 -4.010 -4.286 1.00 0.00 O ATOM 232 CB CYS A 16 1.613 -2.743 -1.406 1.00 0.00 C ATOM 233 SG CYS A 16 2.907 -2.429 -0.179 1.00 0.00 S ATOM 0 H CYS A 16 3.660 -3.603 -2.608 1.00 0.00 H new ATOM 0 HA CYS A 16 1.442 -4.874 -1.179 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.688 -2.024 -2.222 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.629 -2.611 -0.955 1.00 0.00 H new ATOM 238 N THR A 17 -0.314 -4.887 -2.935 1.00 0.00 N ATOM 239 CA THR A 17 -1.267 -5.122 -4.017 1.00 0.00 C ATOM 240 C THR A 17 -2.633 -4.553 -3.660 1.00 0.00 C ATOM 241 O THR A 17 -2.981 -4.442 -2.485 1.00 0.00 O ATOM 242 CB THR A 17 -1.399 -6.620 -4.293 1.00 0.00 C ATOM 243 OG1 THR A 17 -1.882 -7.279 -3.130 1.00 0.00 O ATOM 244 CG2 THR A 17 -0.035 -7.185 -4.672 1.00 0.00 C ATOM 0 H THR A 17 -0.643 -5.170 -2.012 1.00 0.00 H new ATOM 0 HA THR A 17 -0.894 -4.621 -4.911 1.00 0.00 H new ATOM 0 HB THR A 17 -2.100 -6.779 -5.113 1.00 0.00 H new ATOM 0 HG1 THR A 17 -1.998 -8.234 -3.319 1.00 0.00 H new ATOM 0 HG21 THR A 17 -0.126 -8.253 -4.869 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.332 -6.681 -5.566 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.665 -7.026 -3.852 1.00 0.00 H new ATOM 252 N ILE A 18 -3.401 -4.193 -4.676 1.00 0.00 N ATOM 253 CA ILE A 18 -4.718 -3.635 -4.452 1.00 0.00 C ATOM 254 C ILE A 18 -5.553 -4.583 -3.595 1.00 0.00 C ATOM 255 O ILE A 18 -5.580 -5.791 -3.833 1.00 0.00 O ATOM 256 CB ILE A 18 -5.401 -3.381 -5.794 1.00 0.00 C ATOM 257 CG1 ILE A 18 -6.532 -2.370 -5.616 1.00 0.00 C ATOM 258 CG2 ILE A 18 -5.977 -4.689 -6.319 1.00 0.00 C ATOM 259 CD1 ILE A 18 -6.820 -1.697 -6.950 1.00 0.00 C ATOM 0 H ILE A 18 -3.134 -4.278 -5.657 1.00 0.00 H new ATOM 0 HA ILE A 18 -4.623 -2.688 -3.920 1.00 0.00 H new ATOM 0 HB ILE A 18 -4.671 -2.986 -6.501 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -7.428 -2.870 -5.247 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -6.254 -1.624 -4.872 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -6.466 -4.513 -7.277 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -5.174 -5.414 -6.449 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -6.705 -5.078 -5.607 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -7.627 -0.975 -6.826 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -5.924 -1.184 -7.300 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -7.116 -2.450 -7.681 1.00 0.00 H new ATOM 271 N THR A 19 -6.228 -4.026 -2.595 1.00 0.00 N ATOM 272 CA THR A 19 -7.054 -4.830 -1.698 1.00 0.00 C ATOM 273 C THR A 19 -8.482 -4.938 -2.218 1.00 0.00 C ATOM 274 O THR A 19 -8.874 -4.218 -3.135 1.00 0.00 O ATOM 275 CB THR A 19 -7.063 -4.211 -0.298 1.00 0.00 C ATOM 276 OG1 THR A 19 -8.253 -4.587 0.379 1.00 0.00 O ATOM 277 CG2 THR A 19 -6.995 -2.688 -0.406 1.00 0.00 C ATOM 0 H THR A 19 -6.221 -3.028 -2.385 1.00 0.00 H new ATOM 0 HA THR A 19 -6.626 -5.831 -1.652 1.00 0.00 H new ATOM 0 HB THR A 19 -6.198 -4.570 0.260 1.00 0.00 H new ATOM 0 HG1 THR A 19 -8.258 -4.192 1.276 1.00 0.00 H new ATOM 0 HG21 THR A 19 -7.002 -2.252 0.593 1.00 0.00 H new ATOM 0 HG22 THR A 19 -6.079 -2.400 -0.921 1.00 0.00 H new ATOM 0 HG23 THR A 19 -7.856 -2.324 -0.967 1.00 0.00 H new ATOM 285 N LEU A 20 -9.259 -5.842 -1.624 1.00 0.00 N ATOM 286 CA LEU A 20 -10.637 -6.037 -2.035 1.00 0.00 C ATOM 287 C LEU A 20 -11.481 -4.816 -1.675 1.00 0.00 C ATOM 288 O LEU A 20 -12.620 -4.684 -2.119 1.00 0.00 O ATOM 289 CB LEU A 20 -11.209 -7.284 -1.356 1.00 0.00 C ATOM 290 CG LEU A 20 -10.765 -8.545 -2.118 1.00 0.00 C ATOM 291 CD1 LEU A 20 -11.440 -8.601 -3.495 1.00 0.00 C ATOM 292 CD2 LEU A 20 -9.246 -8.515 -2.302 1.00 0.00 C ATOM 0 H LEU A 20 -8.954 -6.446 -0.860 1.00 0.00 H new ATOM 0 HA LEU A 20 -10.663 -6.171 -3.116 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -10.868 -7.334 -0.322 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -12.297 -7.228 -1.331 1.00 0.00 H new ATOM 0 HG LEU A 20 -11.055 -9.426 -1.545 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -11.116 -9.498 -4.023 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -12.522 -8.625 -3.369 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -11.161 -7.720 -4.073 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -8.927 -9.407 -2.842 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -8.966 -7.628 -2.870 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -8.762 -8.489 -1.326 1.00 0.00 H new ATOM 304 N SER A 21 -10.916 -3.927 -0.867 1.00 0.00 N ATOM 305 CA SER A 21 -11.629 -2.722 -0.460 1.00 0.00 C ATOM 306 C SER A 21 -11.955 -1.860 -1.677 1.00 0.00 C ATOM 307 O SER A 21 -12.918 -1.082 -1.669 1.00 0.00 O ATOM 308 CB SER A 21 -10.776 -1.921 0.525 1.00 0.00 C ATOM 309 OG SER A 21 -9.578 -1.508 -0.120 1.00 0.00 O ATOM 0 H SER A 21 -9.975 -4.016 -0.484 1.00 0.00 H new ATOM 0 HA SER A 21 -12.561 -3.015 0.024 1.00 0.00 H new ATOM 0 HB2 SER A 21 -11.330 -1.052 0.880 1.00 0.00 H new ATOM 0 HB3 SER A 21 -10.541 -2.529 1.399 1.00 0.00 H new ATOM 0 HG SER A 21 -8.961 -1.134 0.544 1.00 0.00 H new ATOM 315 N ARG A 22 -11.149 -2.008 -2.724 1.00 0.00 N ATOM 316 CA ARG A 22 -11.356 -1.243 -3.943 1.00 0.00 C ATOM 317 C ARG A 22 -12.729 -1.557 -4.534 1.00 0.00 C ATOM 318 O ARG A 22 -13.409 -0.670 -5.049 1.00 0.00 O ATOM 319 CB ARG A 22 -10.257 -1.568 -4.975 1.00 0.00 C ATOM 320 CG ARG A 22 -10.412 -0.693 -6.239 1.00 0.00 C ATOM 321 CD ARG A 22 -9.837 0.707 -5.985 1.00 0.00 C ATOM 322 NE ARG A 22 -9.897 1.509 -7.201 1.00 0.00 N ATOM 323 CZ ARG A 22 -11.018 2.124 -7.565 1.00 0.00 C ATOM 324 NH1 ARG A 22 -12.091 2.013 -6.832 1.00 0.00 N ATOM 325 NH2 ARG A 22 -11.044 2.839 -8.657 1.00 0.00 N ATOM 0 H ARG A 22 -10.354 -2.646 -2.751 1.00 0.00 H new ATOM 0 HA ARG A 22 -11.307 -0.182 -3.698 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -9.275 -1.402 -4.531 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -10.309 -2.622 -5.249 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -9.897 -1.159 -7.079 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -11.465 -0.618 -6.512 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -10.397 1.198 -5.190 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -8.804 0.627 -5.645 1.00 0.00 H new ATOM 0 HE ARG A 22 -9.064 1.600 -7.783 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -12.070 1.454 -5.979 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -12.951 2.485 -7.112 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -10.205 2.925 -9.230 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -11.904 3.311 -8.937 1.00 0.00 H new ATOM 339 N ILE A 23 -13.123 -2.825 -4.470 1.00 0.00 N ATOM 340 CA ILE A 23 -14.412 -3.238 -5.017 1.00 0.00 C ATOM 341 C ILE A 23 -15.490 -2.212 -4.697 1.00 0.00 C ATOM 342 O ILE A 23 -15.759 -1.312 -5.493 1.00 0.00 O ATOM 343 CB ILE A 23 -14.806 -4.609 -4.453 1.00 0.00 C ATOM 344 CG1 ILE A 23 -13.711 -5.641 -4.792 1.00 0.00 C ATOM 345 CG2 ILE A 23 -16.146 -5.054 -5.050 1.00 0.00 C ATOM 346 CD1 ILE A 23 -13.516 -5.750 -6.318 1.00 0.00 C ATOM 0 H ILE A 23 -12.576 -3.577 -4.050 1.00 0.00 H new ATOM 0 HA ILE A 23 -14.319 -3.310 -6.101 1.00 0.00 H new ATOM 0 HB ILE A 23 -14.909 -4.536 -3.370 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -12.772 -5.350 -4.321 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -13.984 -6.615 -4.385 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -16.419 -6.028 -4.645 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -16.917 -4.326 -4.796 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -16.056 -5.124 -6.134 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -12.739 -6.483 -6.534 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -14.451 -6.064 -6.783 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -13.220 -4.780 -6.717 1.00 0.00 H new ATOM 358 N GLU A 24 -16.101 -2.355 -3.536 1.00 0.00 N ATOM 359 CA GLU A 24 -17.152 -1.435 -3.117 1.00 0.00 C ATOM 360 C GLU A 24 -17.080 -1.172 -1.615 1.00 0.00 C ATOM 361 O GLU A 24 -18.027 -1.460 -0.883 1.00 0.00 O ATOM 362 CB GLU A 24 -18.527 -2.010 -3.472 1.00 0.00 C ATOM 363 CG GLU A 24 -18.682 -2.067 -4.993 1.00 0.00 C ATOM 364 CD GLU A 24 -20.063 -2.600 -5.359 1.00 0.00 C ATOM 365 OE1 GLU A 24 -20.776 -3.010 -4.459 1.00 0.00 O ATOM 366 OE2 GLU A 24 -20.387 -2.588 -6.536 1.00 0.00 O ATOM 0 H GLU A 24 -15.892 -3.095 -2.866 1.00 0.00 H new ATOM 0 HA GLU A 24 -17.005 -0.492 -3.643 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -18.636 -3.008 -3.048 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -19.314 -1.392 -3.039 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -18.543 -1.073 -5.418 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -17.911 -2.708 -5.421 1.00 0.00 H new ATOM 373 N HIS A 25 -15.954 -0.622 -1.159 1.00 0.00 N ATOM 374 CA HIS A 25 -15.786 -0.322 0.261 1.00 0.00 C ATOM 375 C HIS A 25 -15.285 1.112 0.439 1.00 0.00 C ATOM 376 O HIS A 25 -14.181 1.329 0.941 1.00 0.00 O ATOM 377 CB HIS A 25 -14.786 -1.300 0.875 1.00 0.00 C ATOM 378 CG HIS A 25 -15.202 -2.707 0.540 1.00 0.00 C ATOM 379 ND1 HIS A 25 -15.023 -3.468 -0.589 1.00 0.00 N flip ATOM 380 CD2 HIS A 25 -15.899 -3.508 1.430 1.00 0.00 C flip ATOM 381 CE1 HIS A 25 -15.599 -4.721 -0.405 1.00 0.00 C flip ATOM 382 NE2 HIS A 25 -16.112 -4.692 0.828 1.00 0.00 N flip ATOM 0 H HIS A 25 -15.155 -0.378 -1.744 1.00 0.00 H new ATOM 0 HA HIS A 25 -16.748 -0.424 0.764 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -13.785 -1.103 0.492 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -14.746 -1.167 1.956 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -16.214 -3.232 2.426 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -15.626 -5.541 -1.108 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -16.605 -5.473 1.261 1.00 0.00 H new ATOM 390 N PRO A 26 -16.074 2.090 0.040 1.00 0.00 N ATOM 391 CA PRO A 26 -15.700 3.533 0.155 1.00 0.00 C ATOM 392 C PRO A 26 -15.485 3.958 1.604 1.00 0.00 C ATOM 393 O PRO A 26 -14.854 4.979 1.877 1.00 0.00 O ATOM 394 CB PRO A 26 -16.890 4.277 -0.465 1.00 0.00 C ATOM 395 CG PRO A 26 -18.025 3.311 -0.431 1.00 0.00 C ATOM 396 CD PRO A 26 -17.409 1.922 -0.569 1.00 0.00 C ATOM 0 HA PRO A 26 -14.756 3.748 -0.345 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -17.126 5.179 0.099 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -16.670 4.588 -1.486 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -18.582 3.398 0.502 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -18.727 3.507 -1.241 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -17.998 1.166 -0.049 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -17.341 1.612 -1.612 1.00 0.00 H new ATOM 404 N GLY A 27 -16.012 3.168 2.530 1.00 0.00 N ATOM 405 CA GLY A 27 -15.867 3.470 3.948 1.00 0.00 C ATOM 406 C GLY A 27 -14.396 3.484 4.342 1.00 0.00 C ATOM 407 O GLY A 27 -13.960 4.329 5.122 1.00 0.00 O ATOM 0 H GLY A 27 -16.540 2.319 2.327 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -16.318 4.438 4.168 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -16.401 2.727 4.541 1.00 0.00 H new ATOM 411 N ASN A 28 -13.635 2.541 3.796 1.00 0.00 N ATOM 412 CA ASN A 28 -12.211 2.457 4.092 1.00 0.00 C ATOM 413 C ASN A 28 -11.482 3.696 3.588 1.00 0.00 C ATOM 414 O ASN A 28 -10.577 4.210 4.246 1.00 0.00 O ATOM 415 CB ASN A 28 -11.613 1.205 3.447 1.00 0.00 C ATOM 416 CG ASN A 28 -12.085 -0.041 4.187 1.00 0.00 C ATOM 417 OD1 ASN A 28 -12.508 0.045 5.340 1.00 0.00 O ATOM 418 ND2 ASN A 28 -12.035 -1.201 3.592 1.00 0.00 N ATOM 0 H ASN A 28 -13.978 1.829 3.151 1.00 0.00 H new ATOM 0 HA ASN A 28 -12.089 2.397 5.173 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -11.909 1.149 2.399 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -10.525 1.260 3.468 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -12.347 -2.039 4.082 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -11.684 -1.269 2.637 1.00 0.00 H new ATOM 425 N TYR A 29 -11.883 4.170 2.414 1.00 0.00 N ATOM 426 CA TYR A 29 -11.261 5.350 1.822 1.00 0.00 C ATOM 427 C TYR A 29 -11.796 6.620 2.474 1.00 0.00 C ATOM 428 O TYR A 29 -11.254 7.707 2.280 1.00 0.00 O ATOM 429 CB TYR A 29 -11.545 5.393 0.319 1.00 0.00 C ATOM 430 CG TYR A 29 -10.902 4.202 -0.350 1.00 0.00 C ATOM 431 CD1 TYR A 29 -11.611 3.002 -0.472 1.00 0.00 C ATOM 432 CD2 TYR A 29 -9.596 4.297 -0.846 1.00 0.00 C ATOM 433 CE1 TYR A 29 -11.016 1.896 -1.090 1.00 0.00 C ATOM 434 CE2 TYR A 29 -9.000 3.192 -1.464 1.00 0.00 C ATOM 435 CZ TYR A 29 -9.711 1.991 -1.587 1.00 0.00 C ATOM 436 OH TYR A 29 -9.124 0.902 -2.198 1.00 0.00 O ATOM 0 H TYR A 29 -12.631 3.759 1.856 1.00 0.00 H new ATOM 0 HA TYR A 29 -10.185 5.291 1.988 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -12.620 5.387 0.141 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -11.157 6.317 -0.109 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -12.618 2.929 -0.089 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -9.049 5.223 -0.752 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -11.564 0.970 -1.183 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -7.992 3.265 -1.846 1.00 0.00 H new ATOM 0 HH TYR A 29 -9.232 0.111 -1.630 1.00 0.00 H new ATOM 446 N ASP A 30 -12.863 6.471 3.247 1.00 0.00 N ATOM 447 CA ASP A 30 -13.469 7.610 3.925 1.00 0.00 C ATOM 448 C ASP A 30 -13.884 8.672 2.911 1.00 0.00 C ATOM 449 O ASP A 30 -13.653 9.864 3.115 1.00 0.00 O ATOM 450 CB ASP A 30 -12.477 8.214 4.921 1.00 0.00 C ATOM 451 CG ASP A 30 -13.191 9.210 5.827 1.00 0.00 C ATOM 452 OD1 ASP A 30 -14.336 9.524 5.546 1.00 0.00 O ATOM 453 OD2 ASP A 30 -12.583 9.644 6.792 1.00 0.00 O ATOM 0 H ASP A 30 -13.325 5.578 3.420 1.00 0.00 H new ATOM 0 HA ASP A 30 -14.354 7.265 4.460 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -12.024 7.424 5.520 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -11.668 8.711 4.386 1.00 0.00 H new ATOM 458 N TYR A 31 -14.500 8.231 1.819 1.00 0.00 N ATOM 459 CA TYR A 31 -14.945 9.153 0.781 1.00 0.00 C ATOM 460 C TYR A 31 -16.230 8.649 0.131 1.00 0.00 C ATOM 461 O TYR A 31 -17.237 9.328 0.249 1.00 0.00 O ATOM 462 CB TYR A 31 -13.859 9.307 -0.285 1.00 0.00 C ATOM 463 CG TYR A 31 -14.347 10.234 -1.373 1.00 0.00 C ATOM 464 CD1 TYR A 31 -14.371 11.616 -1.155 1.00 0.00 C ATOM 465 CD2 TYR A 31 -14.775 9.710 -2.598 1.00 0.00 C ATOM 466 CE1 TYR A 31 -14.825 12.475 -2.163 1.00 0.00 C ATOM 467 CE2 TYR A 31 -15.228 10.569 -3.607 1.00 0.00 C ATOM 468 CZ TYR A 31 -15.252 11.951 -3.389 1.00 0.00 C ATOM 469 OH TYR A 31 -15.699 12.798 -4.383 1.00 0.00 O ATOM 470 OXT TYR A 31 -16.187 7.591 -0.474 1.00 0.00 O ATOM 0 H TYR A 31 -14.701 7.249 1.631 1.00 0.00 H new ATOM 0 HA TYR A 31 -15.139 10.121 1.243 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -12.948 9.704 0.164 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -13.609 8.334 -0.707 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -14.040 12.020 -0.210 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -14.756 8.643 -2.765 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -14.846 13.542 -1.995 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -15.559 10.165 -4.553 1.00 0.00 H new ATOM 0 HH TYR A 31 -15.957 12.273 -5.169 1.00 0.00 H new TER 480 TYR A 31