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= -0.603 USER MOD Set 1.2: A 21 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 10 ASN :FLIP amide:sc= -0.141 F(o=-1.6,f=-0.095) USER MOD Set 2.2: A 17 THR OG1 : rot 166:sc= 0.0456 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=-0.26) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 TYR OH : rot 165:sc= -0.285 USER MOD Single : A 25 HIS : no HD1:sc= -21.6! C(o=-22!,f=-27!) USER MOD Single : A 28 ASN :FLIP amide:sc= 0.304 F(o=-2.3!,f=0.3) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 7.156 -3.027 5.070 1.00 0.00 N HETATM 2 CA PCA A 1 6.751 -2.743 3.676 1.00 0.00 C HETATM 3 CB PCA A 1 6.207 -4.063 3.131 1.00 0.00 C HETATM 4 CG PCA A 1 6.420 -5.071 4.251 1.00 0.00 C HETATM 5 CD PCA A 1 6.974 -4.322 5.276 1.00 0.00 C HETATM 6 OE PCA A 1 7.288 -4.835 6.349 1.00 0.00 O HETATM 7 C PCA A 1 5.766 -1.762 3.628 1.00 0.00 C HETATM 8 O PCA A 1 4.579 -2.107 3.811 1.00 0.00 O HETATM 0 H2 PCA A 1 7.891 -3.762 5.075 1.00 0.00 H new HETATM 0 HA PCA A 1 7.591 -2.370 3.090 1.00 0.00 H new HETATM 0 HB2 PCA A 1 5.152 -3.978 2.872 1.00 0.00 H new HETATM 0 HB3 PCA A 1 6.734 -4.363 2.225 1.00 0.00 H new HETATM 0 HG2 PCA A 1 5.481 -5.532 4.557 1.00 0.00 H new HETATM 0 HG3 PCA A 1 7.085 -5.877 3.941 1.00 0.00 H new ATOM 15 N TRP A 2 6.154 -0.513 3.389 1.00 0.00 N ATOM 16 CA TRP A 2 5.189 0.577 3.321 1.00 0.00 C ATOM 17 C TRP A 2 4.273 0.401 2.114 1.00 0.00 C ATOM 18 O TRP A 2 4.741 0.147 1.004 1.00 0.00 O ATOM 19 CB TRP A 2 5.919 1.916 3.220 1.00 0.00 C ATOM 20 CG TRP A 2 4.924 3.031 3.268 1.00 0.00 C ATOM 21 CD1 TRP A 2 4.491 3.636 4.397 1.00 0.00 C ATOM 22 CD2 TRP A 2 4.233 3.682 2.163 1.00 0.00 C ATOM 23 NE1 TRP A 2 3.578 4.618 4.055 1.00 0.00 N ATOM 24 CE2 TRP A 2 3.385 4.685 2.690 1.00 0.00 C ATOM 25 CE3 TRP A 2 4.259 3.502 0.769 1.00 0.00 C ATOM 26 CZ2 TRP A 2 2.592 5.480 1.864 1.00 0.00 C ATOM 27 CZ3 TRP A 2 3.461 4.302 -0.067 1.00 0.00 C ATOM 28 CH2 TRP A 2 2.629 5.289 0.480 1.00 0.00 C ATOM 0 H TRP A 2 7.123 -0.233 3.240 1.00 0.00 H new ATOM 0 HA TRP A 2 4.585 0.563 4.228 1.00 0.00 H new ATOM 0 HB2 TRP A 2 6.633 2.016 4.038 1.00 0.00 H new ATOM 0 HB3 TRP A 2 6.489 1.963 2.292 1.00 0.00 H new ATOM 0 HD1 TRP A 2 4.806 3.393 5.401 1.00 0.00 H new ATOM 0 HE1 TRP A 2 3.105 5.219 4.730 1.00 0.00 H new ATOM 0 HE3 TRP A 2 4.896 2.744 0.338 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 1.953 6.239 2.291 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 3.489 4.156 -1.137 1.00 0.00 H new ATOM 0 HH2 TRP A 2 2.018 5.901 -0.167 1.00 0.00 H new ATOM 39 N CYS A 3 2.967 0.538 2.341 1.00 0.00 N ATOM 40 CA CYS A 3 1.989 0.389 1.265 1.00 0.00 C ATOM 41 C CYS A 3 1.184 1.665 1.087 1.00 0.00 C ATOM 42 O CYS A 3 0.961 2.417 2.037 1.00 0.00 O ATOM 43 CB CYS A 3 1.039 -0.768 1.576 1.00 0.00 C ATOM 44 SG CYS A 3 1.961 -2.326 1.622 1.00 0.00 S ATOM 0 H CYS A 3 2.564 0.750 3.254 1.00 0.00 H new ATOM 0 HA CYS A 3 2.530 0.181 0.342 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.546 -0.598 2.533 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.256 -0.821 0.820 1.00 0.00 H new ATOM 49 N GLN A 4 0.736 1.897 -0.142 1.00 0.00 N ATOM 50 CA GLN A 4 -0.049 3.075 -0.446 1.00 0.00 C ATOM 51 C GLN A 4 -1.534 2.819 -0.168 1.00 0.00 C ATOM 52 O GLN A 4 -1.952 1.673 0.009 1.00 0.00 O ATOM 53 CB GLN A 4 0.138 3.471 -1.914 1.00 0.00 C ATOM 54 CG GLN A 4 1.122 2.512 -2.594 1.00 0.00 C ATOM 55 CD GLN A 4 1.387 2.961 -4.027 1.00 0.00 C ATOM 56 OE1 GLN A 4 1.667 4.135 -4.270 1.00 0.00 O ATOM 57 NE2 GLN A 4 1.318 2.091 -4.997 1.00 0.00 N ATOM 0 H GLN A 4 0.906 1.283 -0.939 1.00 0.00 H new ATOM 0 HA GLN A 4 0.295 3.889 0.193 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -0.821 3.448 -2.431 1.00 0.00 H new ATOM 0 HB3 GLN A 4 0.510 4.493 -1.979 1.00 0.00 H new ATOM 0 HG2 GLN A 4 2.057 2.482 -2.035 1.00 0.00 H new ATOM 0 HG3 GLN A 4 0.717 1.500 -2.591 1.00 0.00 H new ATOM 0 HE21 GLN A 4 1.086 1.119 -4.794 1.00 0.00 H new ATOM 0 HE22 GLN A 4 1.496 2.383 -5.958 1.00 0.00 H new ATOM 66 N PRO A 5 -2.337 3.861 -0.130 1.00 0.00 N ATOM 67 CA PRO A 5 -3.802 3.735 0.127 1.00 0.00 C ATOM 68 C PRO A 5 -4.486 2.853 -0.911 1.00 0.00 C ATOM 69 O PRO A 5 -4.184 2.929 -2.103 1.00 0.00 O ATOM 70 CB PRO A 5 -4.333 5.169 0.015 1.00 0.00 C ATOM 71 CG PRO A 5 -3.146 6.061 0.141 1.00 0.00 C ATOM 72 CD PRO A 5 -1.937 5.264 -0.327 1.00 0.00 C ATOM 0 HA PRO A 5 -3.997 3.274 1.095 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -4.837 5.324 -0.939 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -5.062 5.377 0.799 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -3.273 6.959 -0.463 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -3.017 6.387 1.173 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -1.704 5.470 -1.372 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -1.048 5.511 0.253 1.00 0.00 H new ATOM 80 N GLY A 6 -5.413 2.027 -0.452 1.00 0.00 N ATOM 81 CA GLY A 6 -6.147 1.142 -1.349 1.00 0.00 C ATOM 82 C GLY A 6 -5.357 -0.131 -1.659 1.00 0.00 C ATOM 83 O GLY A 6 -5.826 -0.995 -2.401 1.00 0.00 O ATOM 0 H GLY A 6 -5.676 1.949 0.531 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -7.102 0.876 -0.897 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -6.369 1.668 -2.278 1.00 0.00 H new ATOM 87 N TYR A 7 -4.160 -0.239 -1.085 1.00 0.00 N ATOM 88 CA TYR A 7 -3.313 -1.413 -1.298 1.00 0.00 C ATOM 89 C TYR A 7 -2.991 -2.082 0.030 1.00 0.00 C ATOM 90 O TYR A 7 -3.209 -1.509 1.097 1.00 0.00 O ATOM 91 CB TYR A 7 -2.009 -1.017 -1.989 1.00 0.00 C ATOM 92 CG TYR A 7 -2.253 -0.865 -3.469 1.00 0.00 C ATOM 93 CD1 TYR A 7 -3.048 0.182 -3.949 1.00 0.00 C ATOM 94 CD2 TYR A 7 -1.686 -1.781 -4.364 1.00 0.00 C ATOM 95 CE1 TYR A 7 -3.276 0.315 -5.323 1.00 0.00 C ATOM 96 CE2 TYR A 7 -1.915 -1.649 -5.739 1.00 0.00 C ATOM 97 CZ TYR A 7 -2.710 -0.600 -6.219 1.00 0.00 C ATOM 98 OH TYR A 7 -2.935 -0.471 -7.574 1.00 0.00 O ATOM 0 H TYR A 7 -3.755 0.468 -0.471 1.00 0.00 H new ATOM 0 HA TYR A 7 -3.859 -2.111 -1.933 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.634 -0.082 -1.573 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -1.246 -1.774 -1.811 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.486 0.888 -3.258 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -1.072 -2.589 -3.994 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.889 1.124 -5.693 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -1.479 -2.356 -6.429 1.00 0.00 H new ATOM 0 HH TYR A 7 -2.468 -1.188 -8.053 1.00 0.00 H new ATOM 108 N ALA A 8 -2.473 -3.295 -0.048 1.00 0.00 N ATOM 109 CA ALA A 8 -2.116 -4.038 1.149 1.00 0.00 C ATOM 110 C ALA A 8 -0.824 -4.810 0.923 1.00 0.00 C ATOM 111 O ALA A 8 -0.642 -5.449 -0.113 1.00 0.00 O ATOM 112 CB ALA A 8 -3.237 -5.008 1.525 1.00 0.00 C ATOM 0 H ALA A 8 -2.290 -3.785 -0.924 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.970 -3.330 1.965 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -2.956 -5.558 2.423 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -4.154 -4.449 1.713 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -3.401 -5.709 0.707 1.00 0.00 H new ATOM 118 N TYR A 9 0.070 -4.751 1.898 1.00 0.00 N ATOM 119 CA TYR A 9 1.342 -5.447 1.792 1.00 0.00 C ATOM 120 C TYR A 9 1.128 -6.896 1.393 1.00 0.00 C ATOM 121 O TYR A 9 0.255 -7.576 1.933 1.00 0.00 O ATOM 122 CB TYR A 9 2.091 -5.390 3.120 1.00 0.00 C ATOM 123 CG TYR A 9 3.260 -6.355 3.090 1.00 0.00 C ATOM 124 CD1 TYR A 9 4.092 -6.429 1.968 1.00 0.00 C ATOM 125 CD2 TYR A 9 3.504 -7.177 4.198 1.00 0.00 C ATOM 126 CE1 TYR A 9 5.169 -7.324 1.952 1.00 0.00 C ATOM 127 CE2 TYR A 9 4.581 -8.071 4.182 1.00 0.00 C ATOM 128 CZ TYR A 9 5.413 -8.145 3.059 1.00 0.00 C ATOM 129 OH TYR A 9 6.477 -9.025 3.046 1.00 0.00 O ATOM 0 H TYR A 9 -0.061 -4.232 2.766 1.00 0.00 H new ATOM 0 HA TYR A 9 1.935 -4.952 1.023 1.00 0.00 H new ATOM 0 HB2 TYR A 9 2.448 -4.377 3.304 1.00 0.00 H new ATOM 0 HB3 TYR A 9 1.418 -5.644 3.939 1.00 0.00 H new ATOM 0 HD1 TYR A 9 3.904 -5.796 1.114 1.00 0.00 H new ATOM 0 HD2 TYR A 9 2.861 -7.121 5.064 1.00 0.00 H new ATOM 0 HE1 TYR A 9 5.811 -7.381 1.086 1.00 0.00 H new ATOM 0 HE2 TYR A 9 4.770 -8.704 5.037 1.00 0.00 H new ATOM 0 HH TYR A 9 6.652 -9.340 3.957 1.00 0.00 H new ATOM 139 N ASN A 10 1.929 -7.361 0.438 1.00 0.00 N ATOM 140 CA ASN A 10 1.817 -8.731 -0.037 1.00 0.00 C ATOM 141 C ASN A 10 3.121 -9.517 0.232 1.00 0.00 C ATOM 142 O ASN A 10 4.061 -9.458 -0.563 1.00 0.00 O ATOM 143 CB ASN A 10 1.509 -8.731 -1.531 1.00 0.00 C ATOM 144 CG ASN A 10 0.556 -9.873 -1.859 1.00 0.00 C ATOM 145 OD1 ASN A 10 1.039 -11.032 -2.214 1.00 0.00 O flip ATOM 146 ND2 ASN A 10 -0.661 -9.705 -1.787 1.00 0.00 N flip ATOM 0 H ASN A 10 2.657 -6.811 -0.018 1.00 0.00 H new ATOM 0 HA ASN A 10 1.006 -9.220 0.503 1.00 0.00 H new ATOM 0 HB2 ASN A 10 1.064 -7.779 -1.820 1.00 0.00 H new ATOM 0 HB3 ASN A 10 2.431 -8.839 -2.102 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -1.035 -8.798 -1.509 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -1.296 -10.473 -2.005 1.00 0.00 H new ATOM 153 N PRO A 11 3.199 -10.242 1.332 1.00 0.00 N ATOM 154 CA PRO A 11 4.409 -11.035 1.696 1.00 0.00 C ATOM 155 C PRO A 11 4.551 -12.298 0.856 1.00 0.00 C ATOM 156 O PRO A 11 5.491 -13.073 1.035 1.00 0.00 O ATOM 157 CB PRO A 11 4.209 -11.362 3.177 1.00 0.00 C ATOM 158 CG PRO A 11 2.740 -11.288 3.420 1.00 0.00 C ATOM 159 CD PRO A 11 2.142 -10.379 2.349 1.00 0.00 C ATOM 0 HA PRO A 11 5.329 -10.481 1.509 1.00 0.00 H new ATOM 0 HB2 PRO A 11 4.594 -12.354 3.413 1.00 0.00 H new ATOM 0 HB3 PRO A 11 4.745 -10.654 3.809 1.00 0.00 H new ATOM 0 HG2 PRO A 11 2.293 -12.281 3.373 1.00 0.00 H new ATOM 0 HG3 PRO A 11 2.536 -10.893 4.415 1.00 0.00 H new ATOM 0 HD2 PRO A 11 1.238 -10.813 1.923 1.00 0.00 H new ATOM 0 HD3 PRO A 11 1.865 -9.410 2.764 1.00 0.00 H new ATOM 167 N VAL A 12 3.612 -12.498 -0.061 1.00 0.00 N ATOM 168 CA VAL A 12 3.639 -13.670 -0.924 1.00 0.00 C ATOM 169 C VAL A 12 4.142 -13.285 -2.304 1.00 0.00 C ATOM 170 O VAL A 12 4.571 -14.139 -3.081 1.00 0.00 O ATOM 171 CB VAL A 12 2.242 -14.283 -1.037 1.00 0.00 C ATOM 172 CG1 VAL A 12 2.326 -15.599 -1.814 1.00 0.00 C ATOM 173 CG2 VAL A 12 1.688 -14.552 0.364 1.00 0.00 C ATOM 0 H VAL A 12 2.827 -11.867 -0.225 1.00 0.00 H new ATOM 0 HA VAL A 12 4.312 -14.408 -0.487 1.00 0.00 H new ATOM 0 HB VAL A 12 1.582 -13.592 -1.561 1.00 0.00 H new ATOM 0 HG11 VAL A 12 1.331 -16.037 -1.896 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.721 -15.408 -2.812 1.00 0.00 H new ATOM 0 HG13 VAL A 12 2.985 -16.290 -1.289 1.00 0.00 H new ATOM 0 HG21 VAL A 12 0.693 -14.989 0.284 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.347 -15.244 0.889 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.630 -13.615 0.918 1.00 0.00 H new ATOM 183 N LEU A 13 4.084 -11.993 -2.599 1.00 0.00 N ATOM 184 CA LEU A 13 4.544 -11.488 -3.881 1.00 0.00 C ATOM 185 C LEU A 13 5.845 -10.705 -3.684 1.00 0.00 C ATOM 186 O LEU A 13 6.791 -10.853 -4.456 1.00 0.00 O ATOM 187 CB LEU A 13 3.449 -10.617 -4.539 1.00 0.00 C ATOM 188 CG LEU A 13 4.067 -9.392 -5.228 1.00 0.00 C ATOM 189 CD1 LEU A 13 5.040 -9.842 -6.329 1.00 0.00 C ATOM 190 CD2 LEU A 13 2.968 -8.546 -5.862 1.00 0.00 C ATOM 0 H LEU A 13 3.723 -11.278 -1.967 1.00 0.00 H new ATOM 0 HA LEU A 13 4.745 -12.322 -4.553 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.896 -11.209 -5.268 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.733 -10.292 -3.784 1.00 0.00 H new ATOM 0 HG LEU A 13 4.603 -8.806 -4.481 1.00 0.00 H new ATOM 0 HD11 LEU A 13 5.473 -8.966 -6.812 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.835 -10.444 -5.888 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.503 -10.436 -7.069 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.412 -7.678 -6.349 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.431 -9.141 -6.600 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.274 -8.213 -5.090 1.00 0.00 H new ATOM 202 N GLY A 14 5.878 -9.873 -2.635 1.00 0.00 N ATOM 203 CA GLY A 14 7.065 -9.071 -2.333 1.00 0.00 C ATOM 204 C GLY A 14 6.770 -7.565 -2.282 1.00 0.00 C ATOM 205 O GLY A 14 7.672 -6.764 -2.039 1.00 0.00 O ATOM 0 H GLY A 14 5.102 -9.740 -1.987 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.478 -9.388 -1.375 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.828 -9.262 -3.088 1.00 0.00 H new ATOM 209 N ILE A 15 5.513 -7.185 -2.511 1.00 0.00 N ATOM 210 CA ILE A 15 5.130 -5.775 -2.484 1.00 0.00 C ATOM 211 C ILE A 15 3.665 -5.632 -2.096 1.00 0.00 C ATOM 212 O ILE A 15 3.032 -6.603 -1.697 1.00 0.00 O ATOM 213 CB ILE A 15 5.355 -5.129 -3.855 1.00 0.00 C ATOM 214 CG1 ILE A 15 4.614 -5.933 -4.934 1.00 0.00 C ATOM 215 CG2 ILE A 15 6.851 -5.118 -4.175 1.00 0.00 C ATOM 216 CD1 ILE A 15 4.182 -4.999 -6.060 1.00 0.00 C ATOM 0 H ILE A 15 4.749 -7.829 -2.716 1.00 0.00 H new ATOM 0 HA ILE A 15 5.752 -5.270 -1.744 1.00 0.00 H new ATOM 0 HB ILE A 15 4.975 -4.107 -3.837 1.00 0.00 H new ATOM 0 HG12 ILE A 15 5.261 -6.717 -5.326 1.00 0.00 H new ATOM 0 HG13 ILE A 15 3.743 -6.425 -4.501 1.00 0.00 H new ATOM 0 HG21 ILE A 15 7.011 -4.658 -5.150 1.00 0.00 H new ATOM 0 HG22 ILE A 15 7.382 -4.547 -3.413 1.00 0.00 H new ATOM 0 HG23 ILE A 15 7.227 -6.141 -4.190 1.00 0.00 H new ATOM 0 HD11 ILE A 15 3.656 -5.570 -6.825 1.00 0.00 H new ATOM 0 HD12 ILE A 15 3.519 -4.231 -5.661 1.00 0.00 H new ATOM 0 HD13 ILE A 15 5.061 -4.528 -6.499 1.00 0.00 H new ATOM 228 N CYS A 16 3.133 -4.420 -2.221 1.00 0.00 N ATOM 229 CA CYS A 16 1.740 -4.171 -1.886 1.00 0.00 C ATOM 230 C CYS A 16 0.860 -4.360 -3.114 1.00 0.00 C ATOM 231 O CYS A 16 1.245 -4.007 -4.230 1.00 0.00 O ATOM 232 CB CYS A 16 1.582 -2.750 -1.353 1.00 0.00 C ATOM 233 SG CYS A 16 2.901 -2.407 -0.165 1.00 0.00 S ATOM 0 H CYS A 16 3.644 -3.601 -2.550 1.00 0.00 H new ATOM 0 HA CYS A 16 1.431 -4.881 -1.118 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.622 -2.035 -2.175 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.609 -2.634 -0.876 1.00 0.00 H new ATOM 238 N THR A 17 -0.320 -4.924 -2.896 1.00 0.00 N ATOM 239 CA THR A 17 -1.263 -5.167 -3.988 1.00 0.00 C ATOM 240 C THR A 17 -2.634 -4.611 -3.644 1.00 0.00 C ATOM 241 O THR A 17 -3.003 -4.519 -2.474 1.00 0.00 O ATOM 242 CB THR A 17 -1.380 -6.668 -4.263 1.00 0.00 C ATOM 243 OG1 THR A 17 -1.806 -7.336 -3.084 1.00 0.00 O ATOM 244 CG2 THR A 17 -0.024 -7.208 -4.697 1.00 0.00 C ATOM 0 H THR A 17 -0.650 -5.222 -1.978 1.00 0.00 H new ATOM 0 HA THR A 17 -0.887 -4.663 -4.879 1.00 0.00 H new ATOM 0 HB THR A 17 -2.109 -6.838 -5.055 1.00 0.00 H new ATOM 0 HG1 THR A 17 -2.096 -8.245 -3.309 1.00 0.00 H new ATOM 0 HG21 THR A 17 -0.104 -8.277 -4.894 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.299 -6.696 -5.603 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.706 -7.038 -3.905 1.00 0.00 H new ATOM 252 N ILE A 18 -3.385 -4.240 -4.668 1.00 0.00 N ATOM 253 CA ILE A 18 -4.707 -3.694 -4.460 1.00 0.00 C ATOM 254 C ILE A 18 -5.538 -4.627 -3.586 1.00 0.00 C ATOM 255 O ILE A 18 -5.482 -5.848 -3.740 1.00 0.00 O ATOM 256 CB ILE A 18 -5.390 -3.485 -5.810 1.00 0.00 C ATOM 257 CG1 ILE A 18 -6.579 -2.552 -5.637 1.00 0.00 C ATOM 258 CG2 ILE A 18 -5.885 -4.824 -6.336 1.00 0.00 C ATOM 259 CD1 ILE A 18 -6.908 -1.904 -6.971 1.00 0.00 C ATOM 0 H ILE A 18 -3.100 -4.308 -5.645 1.00 0.00 H new ATOM 0 HA ILE A 18 -4.620 -2.735 -3.949 1.00 0.00 H new ATOM 0 HB ILE A 18 -4.679 -3.050 -6.512 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -7.441 -3.108 -5.267 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -6.351 -1.787 -4.895 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -6.373 -4.678 -7.300 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -5.040 -5.503 -6.456 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -6.597 -5.252 -5.630 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -7.760 -1.235 -6.850 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -6.047 -1.335 -7.322 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -7.154 -2.676 -7.700 1.00 0.00 H new ATOM 271 N THR A 19 -6.306 -4.044 -2.670 1.00 0.00 N ATOM 272 CA THR A 19 -7.146 -4.831 -1.773 1.00 0.00 C ATOM 273 C THR A 19 -8.573 -4.943 -2.314 1.00 0.00 C ATOM 274 O THR A 19 -8.952 -4.258 -3.277 1.00 0.00 O ATOM 275 CB THR A 19 -7.175 -4.193 -0.377 1.00 0.00 C ATOM 276 OG1 THR A 19 -8.366 -4.576 0.295 1.00 0.00 O ATOM 277 CG2 THR A 19 -7.128 -2.671 -0.507 1.00 0.00 C ATOM 0 H THR A 19 -6.364 -3.035 -2.530 1.00 0.00 H new ATOM 0 HA THR A 19 -6.719 -5.832 -1.706 1.00 0.00 H new ATOM 0 HB THR A 19 -6.311 -4.533 0.194 1.00 0.00 H new ATOM 0 HG1 THR A 19 -8.383 -4.170 1.187 1.00 0.00 H new ATOM 0 HG21 THR A 19 -7.149 -2.220 0.485 1.00 0.00 H new ATOM 0 HG22 THR A 19 -6.212 -2.378 -1.020 1.00 0.00 H new ATOM 0 HG23 THR A 19 -7.990 -2.328 -1.079 1.00 0.00 H new ATOM 285 N LEU A 20 -9.363 -5.810 -1.691 1.00 0.00 N ATOM 286 CA LEU A 20 -10.742 -6.006 -2.112 1.00 0.00 C ATOM 287 C LEU A 20 -11.595 -4.806 -1.743 1.00 0.00 C ATOM 288 O LEU A 20 -12.824 -4.859 -1.808 1.00 0.00 O ATOM 289 CB LEU A 20 -11.324 -7.254 -1.453 1.00 0.00 C ATOM 290 CG LEU A 20 -11.640 -8.320 -2.517 1.00 0.00 C ATOM 291 CD1 LEU A 20 -12.653 -7.763 -3.523 1.00 0.00 C ATOM 292 CD2 LEU A 20 -10.350 -8.708 -3.248 1.00 0.00 C ATOM 0 H LEU A 20 -9.074 -6.384 -0.899 1.00 0.00 H new ATOM 0 HA LEU A 20 -10.747 -6.127 -3.195 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -10.617 -7.654 -0.726 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -12.231 -6.996 -0.906 1.00 0.00 H new ATOM 0 HG LEU A 20 -12.063 -9.200 -2.033 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -12.874 -8.521 -4.275 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -13.571 -7.490 -3.002 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -12.236 -6.881 -4.009 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -10.572 -9.463 -4.002 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -9.926 -7.827 -3.730 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -9.633 -9.110 -2.532 1.00 0.00 H new ATOM 304 N SER A 21 -10.933 -3.731 -1.352 1.00 0.00 N ATOM 305 CA SER A 21 -11.626 -2.498 -0.975 1.00 0.00 C ATOM 306 C SER A 21 -11.441 -1.424 -2.047 1.00 0.00 C ATOM 307 O SER A 21 -11.773 -0.258 -1.832 1.00 0.00 O ATOM 308 CB SER A 21 -11.100 -1.986 0.366 1.00 0.00 C ATOM 309 OG SER A 21 -11.385 -2.942 1.379 1.00 0.00 O ATOM 0 H SER A 21 -9.916 -3.681 -1.285 1.00 0.00 H new ATOM 0 HA SER A 21 -12.689 -2.719 -0.883 1.00 0.00 H new ATOM 0 HB2 SER A 21 -10.026 -1.812 0.306 1.00 0.00 H new ATOM 0 HB3 SER A 21 -11.564 -1.031 0.611 1.00 0.00 H new ATOM 0 HG SER A 21 -11.047 -2.617 2.240 1.00 0.00 H new ATOM 315 N ARG A 22 -10.912 -1.829 -3.203 1.00 0.00 N ATOM 316 CA ARG A 22 -10.693 -0.897 -4.310 1.00 0.00 C ATOM 317 C ARG A 22 -11.063 -1.538 -5.653 1.00 0.00 C ATOM 318 O ARG A 22 -11.480 -0.848 -6.586 1.00 0.00 O ATOM 319 CB ARG A 22 -9.232 -0.460 -4.347 1.00 0.00 C ATOM 320 CG ARG A 22 -9.068 0.698 -5.338 1.00 0.00 C ATOM 321 CD ARG A 22 -7.616 1.176 -5.329 1.00 0.00 C ATOM 322 NE ARG A 22 -7.459 2.344 -6.191 1.00 0.00 N ATOM 323 CZ ARG A 22 -7.282 2.212 -7.503 1.00 0.00 C ATOM 324 NH1 ARG A 22 -7.248 1.024 -8.041 1.00 0.00 N ATOM 325 NH2 ARG A 22 -7.142 3.272 -8.251 1.00 0.00 N ATOM 0 H ARG A 22 -10.629 -2.790 -3.396 1.00 0.00 H new ATOM 0 HA ARG A 22 -11.333 -0.030 -4.148 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -8.909 -0.150 -3.353 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -8.599 -1.297 -4.642 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -9.349 0.375 -6.340 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -9.734 1.518 -5.069 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -7.315 1.424 -4.311 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -6.960 0.374 -5.669 1.00 0.00 H new ATOM 0 HE ARG A 22 -7.485 3.277 -5.780 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -7.357 0.196 -7.456 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -7.112 0.923 -9.047 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -7.168 4.201 -7.830 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -7.006 3.172 -9.257 1.00 0.00 H new ATOM 339 N ILE A 23 -10.908 -2.859 -5.747 1.00 0.00 N ATOM 340 CA ILE A 23 -11.217 -3.566 -6.991 1.00 0.00 C ATOM 341 C ILE A 23 -12.659 -3.327 -7.421 1.00 0.00 C ATOM 342 O ILE A 23 -12.934 -3.055 -8.590 1.00 0.00 O ATOM 343 CB ILE A 23 -10.983 -5.066 -6.802 1.00 0.00 C ATOM 344 CG1 ILE A 23 -9.484 -5.329 -6.631 1.00 0.00 C ATOM 345 CG2 ILE A 23 -11.498 -5.827 -8.029 1.00 0.00 C ATOM 346 CD1 ILE A 23 -9.265 -6.777 -6.188 1.00 0.00 C ATOM 0 H ILE A 23 -10.575 -3.454 -4.989 1.00 0.00 H new ATOM 0 HA ILE A 23 -10.560 -3.182 -7.771 1.00 0.00 H new ATOM 0 HB ILE A 23 -11.518 -5.407 -5.915 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -8.962 -5.142 -7.570 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -9.066 -4.645 -5.892 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -11.330 -6.895 -7.892 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -12.565 -5.640 -8.152 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -10.966 -5.487 -8.918 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -8.198 -6.963 -6.067 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -9.773 -6.948 -5.239 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -9.668 -7.453 -6.942 1.00 0.00 H new ATOM 358 N GLU A 24 -13.566 -3.424 -6.474 1.00 0.00 N ATOM 359 CA GLU A 24 -14.987 -3.211 -6.754 1.00 0.00 C ATOM 360 C GLU A 24 -15.420 -1.843 -6.259 1.00 0.00 C ATOM 361 O GLU A 24 -16.482 -1.700 -5.653 1.00 0.00 O ATOM 362 CB GLU A 24 -15.831 -4.293 -6.075 1.00 0.00 C ATOM 363 CG GLU A 24 -15.546 -5.646 -6.727 1.00 0.00 C ATOM 364 CD GLU A 24 -16.330 -6.745 -6.016 1.00 0.00 C ATOM 365 OE1 GLU A 24 -16.901 -6.460 -4.976 1.00 0.00 O ATOM 366 OE2 GLU A 24 -16.348 -7.854 -6.522 1.00 0.00 O ATOM 0 H GLU A 24 -13.355 -3.648 -5.502 1.00 0.00 H new ATOM 0 HA GLU A 24 -15.138 -3.266 -7.832 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -15.600 -4.335 -5.011 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -16.890 -4.051 -6.162 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -15.821 -5.616 -7.781 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -14.479 -5.863 -6.682 1.00 0.00 H new ATOM 373 N HIS A 25 -14.576 -0.835 -6.494 1.00 0.00 N ATOM 374 CA HIS A 25 -14.871 0.526 -6.045 1.00 0.00 C ATOM 375 C HIS A 25 -13.940 1.538 -6.733 1.00 0.00 C ATOM 376 O HIS A 25 -13.004 2.060 -6.129 1.00 0.00 O ATOM 377 CB HIS A 25 -14.704 0.604 -4.512 1.00 0.00 C ATOM 378 CG HIS A 25 -14.476 -0.775 -3.963 1.00 0.00 C ATOM 379 ND1 HIS A 25 -13.321 -1.495 -4.228 1.00 0.00 N ATOM 380 CD2 HIS A 25 -15.244 -1.583 -3.161 1.00 0.00 C ATOM 381 CE1 HIS A 25 -13.427 -2.678 -3.597 1.00 0.00 C ATOM 382 NE2 HIS A 25 -14.580 -2.783 -2.931 1.00 0.00 N ATOM 0 H HIS A 25 -13.690 -0.935 -6.989 1.00 0.00 H new ATOM 0 HA HIS A 25 -15.898 0.775 -6.313 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -13.864 1.251 -4.259 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -15.593 1.045 -4.060 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -16.217 -1.325 -2.768 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -12.672 -3.449 -3.625 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -14.904 -3.573 -2.374 1.00 0.00 H new ATOM 390 N PRO A 26 -14.180 1.818 -7.986 1.00 0.00 N ATOM 391 CA PRO A 26 -13.348 2.782 -8.769 1.00 0.00 C ATOM 392 C PRO A 26 -13.267 4.152 -8.096 1.00 0.00 C ATOM 393 O PRO A 26 -12.226 4.810 -8.128 1.00 0.00 O ATOM 394 CB PRO A 26 -14.076 2.882 -10.113 1.00 0.00 C ATOM 395 CG PRO A 26 -14.886 1.632 -10.219 1.00 0.00 C ATOM 396 CD PRO A 26 -15.265 1.243 -8.793 1.00 0.00 C ATOM 0 HA PRO A 26 -12.315 2.448 -8.861 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -14.712 3.767 -10.151 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -13.368 2.963 -10.938 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -15.776 1.796 -10.826 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -14.314 0.838 -10.699 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -16.236 1.650 -8.510 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -15.325 0.161 -8.674 1.00 0.00 H new ATOM 404 N GLY A 27 -14.370 4.574 -7.488 1.00 0.00 N ATOM 405 CA GLY A 27 -14.414 5.866 -6.807 1.00 0.00 C ATOM 406 C GLY A 27 -13.398 5.919 -5.669 1.00 0.00 C ATOM 407 O GLY A 27 -12.769 6.951 -5.437 1.00 0.00 O ATOM 0 H GLY A 27 -15.242 4.045 -7.452 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -14.209 6.664 -7.520 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -15.416 6.040 -6.414 1.00 0.00 H new ATOM 411 N ASN A 28 -13.249 4.801 -4.959 1.00 0.00 N ATOM 412 CA ASN A 28 -12.308 4.732 -3.842 1.00 0.00 C ATOM 413 C ASN A 28 -12.657 5.759 -2.767 1.00 0.00 C ATOM 414 O ASN A 28 -11.859 6.640 -2.447 1.00 0.00 O ATOM 415 CB ASN A 28 -10.901 4.994 -4.348 1.00 0.00 C ATOM 416 CG ASN A 28 -9.885 4.616 -3.274 1.00 0.00 C ATOM 417 OD1 ASN A 28 -9.136 3.561 -3.443 1.00 0.00 O flip ATOM 418 ND2 ASN A 28 -9.773 5.296 -2.255 1.00 0.00 N flip ATOM 0 H ASN A 28 -13.763 3.938 -5.135 1.00 0.00 H new ATOM 0 HA ASN A 28 -12.369 3.736 -3.403 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -10.717 4.417 -5.254 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -10.790 6.046 -4.612 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -10.359 6.120 -2.125 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -9.094 5.036 -1.540 1.00 0.00 H new ATOM 425 N TYR A 29 -13.858 5.642 -2.222 1.00 0.00 N ATOM 426 CA TYR A 29 -14.320 6.563 -1.190 1.00 0.00 C ATOM 427 C TYR A 29 -14.163 5.936 0.201 1.00 0.00 C ATOM 428 O TYR A 29 -15.067 5.998 1.035 1.00 0.00 O ATOM 429 CB TYR A 29 -15.791 6.935 -1.449 1.00 0.00 C ATOM 430 CG TYR A 29 -16.469 5.818 -2.206 1.00 0.00 C ATOM 431 CD1 TYR A 29 -16.113 5.560 -3.535 1.00 0.00 C ATOM 432 CD2 TYR A 29 -17.450 5.039 -1.580 1.00 0.00 C ATOM 433 CE1 TYR A 29 -16.739 4.523 -4.238 1.00 0.00 C ATOM 434 CE2 TYR A 29 -18.075 4.002 -2.283 1.00 0.00 C ATOM 435 CZ TYR A 29 -17.720 3.744 -3.613 1.00 0.00 C ATOM 436 OH TYR A 29 -18.335 2.723 -4.306 1.00 0.00 O ATOM 0 H TYR A 29 -14.532 4.919 -2.476 1.00 0.00 H new ATOM 0 HA TYR A 29 -13.713 7.467 -1.225 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -16.304 7.111 -0.504 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -15.847 7.862 -2.020 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -15.356 6.160 -4.018 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -17.725 5.238 -0.555 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -16.465 4.324 -5.263 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -18.831 3.401 -1.800 1.00 0.00 H new ATOM 0 HH TYR A 29 -18.990 2.282 -3.725 1.00 0.00 H new ATOM 446 N ASP A 30 -13.005 5.334 0.447 1.00 0.00 N ATOM 447 CA ASP A 30 -12.749 4.704 1.735 1.00 0.00 C ATOM 448 C ASP A 30 -12.848 5.731 2.855 1.00 0.00 C ATOM 449 O ASP A 30 -13.436 5.463 3.903 1.00 0.00 O ATOM 450 CB ASP A 30 -11.356 4.072 1.739 1.00 0.00 C ATOM 451 CG ASP A 30 -11.123 3.333 3.053 1.00 0.00 C ATOM 452 OD1 ASP A 30 -11.947 3.470 3.942 1.00 0.00 O ATOM 453 OD2 ASP A 30 -10.124 2.640 3.150 1.00 0.00 O ATOM 0 H ASP A 30 -12.237 5.269 -0.221 1.00 0.00 H new ATOM 0 HA ASP A 30 -13.498 3.929 1.898 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -11.258 3.381 0.901 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -10.597 4.843 1.606 1.00 0.00 H new ATOM 458 N TYR A 31 -12.271 6.906 2.627 1.00 0.00 N ATOM 459 CA TYR A 31 -12.304 7.969 3.626 1.00 0.00 C ATOM 460 C TYR A 31 -11.824 7.449 4.979 1.00 0.00 C ATOM 461 O TYR A 31 -10.682 7.709 5.319 1.00 0.00 O ATOM 462 CB TYR A 31 -13.728 8.512 3.760 1.00 0.00 C ATOM 463 CG TYR A 31 -13.805 9.427 4.959 1.00 0.00 C ATOM 464 CD1 TYR A 31 -13.306 10.732 4.875 1.00 0.00 C ATOM 465 CD2 TYR A 31 -14.374 8.971 6.153 1.00 0.00 C ATOM 466 CE1 TYR A 31 -13.376 11.581 5.986 1.00 0.00 C ATOM 467 CE2 TYR A 31 -14.444 9.819 7.264 1.00 0.00 C ATOM 468 CZ TYR A 31 -13.946 11.125 7.181 1.00 0.00 C ATOM 469 OH TYR A 31 -14.015 11.961 8.276 1.00 0.00 O ATOM 470 OXT TYR A 31 -12.606 6.802 5.655 1.00 0.00 O ATOM 0 H TYR A 31 -11.778 7.146 1.767 1.00 0.00 H new ATOM 0 HA TYR A 31 -11.639 8.769 3.302 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -14.009 9.054 2.857 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -14.434 7.689 3.871 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -12.867 11.084 3.953 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -14.759 7.964 6.217 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -12.990 12.588 5.921 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -14.882 9.466 8.186 1.00 0.00 H new ATOM 0 HH TYR A 31 -14.440 11.489 9.022 1.00 0.00 H new TER 480 TYR A 31