USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 218 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 29 THR OG1 : rot 180:sc= 1.04 USER MOD Set 1.2: A 31 THR OG1 : rot 101:sc= 1.27 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.172 USER MOD Single : A 22 LYS NZ :NH3+ -158:sc= -0.359 (180deg=-0.954!) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -1.54 K(o=-1.5,f=-11!) USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 30 GLN : amide:sc= -0.105 K(o=-0.1,f=-1.9!) USER MOD Single : A 32 THR OG1 : rot 43:sc= 0.633 USER MOD Single : A 33 SER OG : rot 180:sc= -0.0109 USER MOD Single : A 36 HIS : no HD1:sc= 0 X(o=0,f=-0.073) USER MOD ----------------------------------------------------------------- ATOM 85 N PRO A 9 5.034 0.020 -10.014 1.00 0.00 N ATOM 86 CA PRO A 9 6.331 -0.286 -10.625 1.00 0.00 C ATOM 87 C PRO A 9 7.492 -0.059 -9.664 1.00 0.00 C ATOM 88 O PRO A 9 7.475 0.878 -8.864 1.00 0.00 O ATOM 89 CB PRO A 9 6.409 0.692 -11.800 1.00 0.00 C ATOM 90 CG PRO A 9 5.531 1.829 -11.405 1.00 0.00 C ATOM 91 CD PRO A 9 4.421 1.230 -10.587 1.00 0.00 C ATOM 0 HA PRO A 9 6.407 -1.333 -10.919 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.433 1.024 -11.972 1.00 0.00 H new ATOM 0 HB3 PRO A 9 6.065 0.228 -12.725 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.086 2.568 -10.828 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.137 2.341 -12.283 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.080 1.914 -9.810 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.554 0.989 -11.202 1.00 0.00 H new ATOM 99 N TYR A 10 8.500 -0.920 -9.746 1.00 0.00 N ATOM 100 CA TYR A 10 9.670 -0.814 -8.882 1.00 0.00 C ATOM 101 C TYR A 10 10.001 0.647 -8.591 1.00 0.00 C ATOM 102 O TYR A 10 9.936 1.499 -9.476 1.00 0.00 O ATOM 103 CB TYR A 10 10.873 -1.501 -9.529 1.00 0.00 C ATOM 104 CG TYR A 10 12.181 -1.223 -8.825 1.00 0.00 C ATOM 105 CD1 TYR A 10 12.376 -1.607 -7.503 1.00 0.00 C ATOM 106 CD2 TYR A 10 13.221 -0.575 -9.479 1.00 0.00 C ATOM 107 CE1 TYR A 10 13.570 -1.354 -6.855 1.00 0.00 C ATOM 108 CE2 TYR A 10 14.419 -0.320 -8.839 1.00 0.00 C ATOM 109 CZ TYR A 10 14.588 -0.710 -7.527 1.00 0.00 C ATOM 110 OH TYR A 10 15.778 -0.456 -6.886 1.00 0.00 O ATOM 0 H TYR A 10 8.531 -1.700 -10.403 1.00 0.00 H new ATOM 0 HA TYR A 10 9.440 -1.311 -7.940 1.00 0.00 H new ATOM 0 HB2 TYR A 10 10.701 -2.577 -9.545 1.00 0.00 H new ATOM 0 HB3 TYR A 10 10.952 -1.175 -10.566 1.00 0.00 H new ATOM 0 HD1 TYR A 10 11.581 -2.111 -6.974 1.00 0.00 H new ATOM 0 HD2 TYR A 10 13.091 -0.265 -10.505 1.00 0.00 H new ATOM 0 HE1 TYR A 10 13.705 -1.659 -5.828 1.00 0.00 H new ATOM 0 HE2 TYR A 10 15.219 0.182 -9.363 1.00 0.00 H new ATOM 0 HH TYR A 10 16.389 0.003 -7.500 1.00 0.00 H new ATOM 120 N GLY A 11 10.357 0.928 -7.341 1.00 0.00 N ATOM 121 CA GLY A 11 10.694 2.286 -6.953 1.00 0.00 C ATOM 122 C GLY A 11 9.526 3.013 -6.316 1.00 0.00 C ATOM 123 O GLY A 11 9.717 3.861 -5.444 1.00 0.00 O ATOM 0 H GLY A 11 10.418 0.240 -6.590 1.00 0.00 H new ATOM 0 HA2 GLY A 11 11.530 2.264 -6.253 1.00 0.00 H new ATOM 0 HA3 GLY A 11 11.028 2.839 -7.831 1.00 0.00 H new ATOM 127 N TRP A 12 8.317 2.683 -6.752 1.00 0.00 N ATOM 128 CA TRP A 12 7.114 3.313 -6.220 1.00 0.00 C ATOM 129 C TRP A 12 6.507 2.470 -5.103 1.00 0.00 C ATOM 130 O TRP A 12 6.770 1.272 -5.006 1.00 0.00 O ATOM 131 CB TRP A 12 6.087 3.523 -7.333 1.00 0.00 C ATOM 132 CG TRP A 12 6.517 4.531 -8.356 1.00 0.00 C ATOM 133 CD1 TRP A 12 7.248 4.292 -9.484 1.00 0.00 C ATOM 134 CD2 TRP A 12 6.243 5.936 -8.342 1.00 0.00 C ATOM 135 NE1 TRP A 12 7.446 5.465 -10.173 1.00 0.00 N ATOM 136 CE2 TRP A 12 6.839 6.488 -9.493 1.00 0.00 C ATOM 137 CE3 TRP A 12 5.552 6.781 -7.470 1.00 0.00 C ATOM 138 CZ2 TRP A 12 6.763 7.846 -9.791 1.00 0.00 C ATOM 139 CZ3 TRP A 12 5.478 8.129 -7.767 1.00 0.00 C ATOM 140 CH2 TRP A 12 6.080 8.650 -8.920 1.00 0.00 C ATOM 0 H TRP A 12 8.143 1.983 -7.473 1.00 0.00 H new ATOM 0 HA TRP A 12 7.394 4.282 -5.808 1.00 0.00 H new ATOM 0 HB2 TRP A 12 5.899 2.571 -7.829 1.00 0.00 H new ATOM 0 HB3 TRP A 12 5.144 3.844 -6.891 1.00 0.00 H new ATOM 0 HD1 TRP A 12 7.616 3.324 -9.790 1.00 0.00 H new ATOM 0 HE1 TRP A 12 7.961 5.559 -11.048 1.00 0.00 H new ATOM 0 HE3 TRP A 12 5.084 6.388 -6.580 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 7.227 8.250 -10.679 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 4.947 8.792 -7.099 1.00 0.00 H new ATOM 0 HH2 TRP A 12 6.003 9.708 -9.125 1.00 0.00 H new ATOM 151 N GLU A 13 5.693 3.104 -4.264 1.00 0.00 N ATOM 152 CA GLU A 13 5.050 2.410 -3.155 1.00 0.00 C ATOM 153 C GLU A 13 3.790 3.147 -2.709 1.00 0.00 C ATOM 154 O GLU A 13 3.828 4.343 -2.422 1.00 0.00 O ATOM 155 CB GLU A 13 6.019 2.276 -1.978 1.00 0.00 C ATOM 156 CG GLU A 13 5.505 1.375 -0.867 1.00 0.00 C ATOM 157 CD GLU A 13 5.907 -0.075 -1.060 1.00 0.00 C ATOM 158 OE1 GLU A 13 6.146 -0.476 -2.217 1.00 0.00 O ATOM 159 OE2 GLU A 13 5.982 -0.808 -0.051 1.00 0.00 O ATOM 0 H GLU A 13 5.464 4.096 -4.332 1.00 0.00 H new ATOM 0 HA GLU A 13 4.766 1.415 -3.498 1.00 0.00 H new ATOM 0 HB2 GLU A 13 6.968 1.884 -2.343 1.00 0.00 H new ATOM 0 HB3 GLU A 13 6.219 3.266 -1.568 1.00 0.00 H new ATOM 0 HG2 GLU A 13 5.887 1.730 0.090 1.00 0.00 H new ATOM 0 HG3 GLU A 13 4.418 1.444 -0.822 1.00 0.00 H new ATOM 166 N GLU A 14 2.676 2.424 -2.655 1.00 0.00 N ATOM 167 CA GLU A 14 1.405 3.010 -2.247 1.00 0.00 C ATOM 168 C GLU A 14 1.351 3.191 -0.732 1.00 0.00 C ATOM 169 O GLU A 14 1.582 2.248 0.025 1.00 0.00 O ATOM 170 CB GLU A 14 0.241 2.130 -2.708 1.00 0.00 C ATOM 171 CG GLU A 14 -0.052 2.238 -4.195 1.00 0.00 C ATOM 172 CD GLU A 14 -0.548 3.614 -4.593 1.00 0.00 C ATOM 173 OE1 GLU A 14 0.274 4.552 -4.639 1.00 0.00 O ATOM 174 OE2 GLU A 14 -1.761 3.752 -4.860 1.00 0.00 O ATOM 0 H GLU A 14 2.628 1.432 -2.889 1.00 0.00 H new ATOM 0 HA GLU A 14 1.318 3.990 -2.716 1.00 0.00 H new ATOM 0 HB2 GLU A 14 0.463 1.091 -2.465 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.654 2.404 -2.149 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.852 2.005 -4.758 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -0.799 1.493 -4.469 1.00 0.00 H new ATOM 181 N ALA A 15 1.046 4.410 -0.298 1.00 0.00 N ATOM 182 CA ALA A 15 0.961 4.715 1.124 1.00 0.00 C ATOM 183 C ALA A 15 -0.221 5.632 1.419 1.00 0.00 C ATOM 184 O ALA A 15 -0.442 6.620 0.719 1.00 0.00 O ATOM 185 CB ALA A 15 2.257 5.349 1.607 1.00 0.00 C ATOM 0 H ALA A 15 0.854 5.202 -0.912 1.00 0.00 H new ATOM 0 HA ALA A 15 0.805 3.780 1.662 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.179 5.571 2.671 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.084 4.659 1.440 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.438 6.272 1.056 1.00 0.00 H new ATOM 191 N TYR A 16 -0.978 5.298 2.459 1.00 0.00 N ATOM 192 CA TYR A 16 -2.139 6.091 2.844 1.00 0.00 C ATOM 193 C TYR A 16 -1.858 6.888 4.114 1.00 0.00 C ATOM 194 O TYR A 16 -0.968 6.545 4.893 1.00 0.00 O ATOM 195 CB TYR A 16 -3.353 5.185 3.055 1.00 0.00 C ATOM 196 CG TYR A 16 -3.722 4.371 1.835 1.00 0.00 C ATOM 197 CD1 TYR A 16 -2.822 3.470 1.279 1.00 0.00 C ATOM 198 CD2 TYR A 16 -4.970 4.502 1.240 1.00 0.00 C ATOM 199 CE1 TYR A 16 -3.154 2.725 0.164 1.00 0.00 C ATOM 200 CE2 TYR A 16 -5.311 3.760 0.125 1.00 0.00 C ATOM 201 CZ TYR A 16 -4.400 2.874 -0.409 1.00 0.00 C ATOM 202 OH TYR A 16 -4.735 2.132 -1.519 1.00 0.00 O ATOM 0 H TYR A 16 -0.808 4.484 3.050 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.352 6.792 2.037 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -3.151 4.508 3.885 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -4.207 5.798 3.344 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.846 3.350 1.726 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -5.686 5.195 1.656 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.442 2.030 -0.257 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -6.286 3.874 -0.325 1.00 0.00 H new ATOM 0 HH TYR A 16 -5.648 2.355 -1.798 1.00 0.00 H new ATOM 212 N THR A 17 -2.625 7.955 4.316 1.00 0.00 N ATOM 213 CA THR A 17 -2.460 8.803 5.490 1.00 0.00 C ATOM 214 C THR A 17 -3.452 8.427 6.584 1.00 0.00 C ATOM 215 O THR A 17 -4.451 7.756 6.325 1.00 0.00 O ATOM 216 CB THR A 17 -2.640 10.292 5.138 1.00 0.00 C ATOM 217 OG1 THR A 17 -4.030 10.586 4.955 1.00 0.00 O ATOM 218 CG2 THR A 17 -1.871 10.646 3.875 1.00 0.00 C ATOM 0 H THR A 17 -3.366 8.252 3.682 1.00 0.00 H new ATOM 0 HA THR A 17 -1.445 8.644 5.854 1.00 0.00 H new ATOM 0 HB THR A 17 -2.248 10.888 5.962 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.137 11.535 4.733 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.013 11.702 3.646 1.00 0.00 H new ATOM 0 HG22 THR A 17 -0.810 10.447 4.027 1.00 0.00 H new ATOM 0 HG23 THR A 17 -2.238 10.043 3.045 1.00 0.00 H new ATOM 226 N ALA A 18 -3.172 8.864 7.807 1.00 0.00 N ATOM 227 CA ALA A 18 -4.042 8.576 8.940 1.00 0.00 C ATOM 228 C ALA A 18 -5.490 8.940 8.627 1.00 0.00 C ATOM 229 O ALA A 18 -6.413 8.497 9.311 1.00 0.00 O ATOM 230 CB ALA A 18 -3.564 9.321 10.177 1.00 0.00 C ATOM 0 H ALA A 18 -2.348 9.419 8.039 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.998 7.505 9.136 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.224 9.096 11.015 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.549 9.008 10.420 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.577 10.394 9.983 1.00 0.00 H new ATOM 236 N ASP A 19 -5.680 9.750 7.592 1.00 0.00 N ATOM 237 CA ASP A 19 -7.016 10.174 7.188 1.00 0.00 C ATOM 238 C ASP A 19 -7.666 9.132 6.283 1.00 0.00 C ATOM 239 O ASP A 19 -8.849 8.824 6.424 1.00 0.00 O ATOM 240 CB ASP A 19 -6.951 11.522 6.470 1.00 0.00 C ATOM 241 CG ASP A 19 -8.190 11.797 5.641 1.00 0.00 C ATOM 242 OD1 ASP A 19 -8.298 11.236 4.530 1.00 0.00 O ATOM 243 OD2 ASP A 19 -9.053 12.573 6.103 1.00 0.00 O ATOM 0 H ASP A 19 -4.926 10.126 7.017 1.00 0.00 H new ATOM 0 HA ASP A 19 -7.624 10.279 8.086 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -6.826 12.316 7.206 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -6.073 11.544 5.824 1.00 0.00 H new ATOM 248 N GLY A 20 -6.885 8.593 5.352 1.00 0.00 N ATOM 249 CA GLY A 20 -7.402 7.593 4.437 1.00 0.00 C ATOM 250 C GLY A 20 -6.946 7.822 3.010 1.00 0.00 C ATOM 251 O GLY A 20 -6.965 6.903 2.190 1.00 0.00 O ATOM 0 H GLY A 20 -5.903 8.831 5.215 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -7.079 6.604 4.764 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -8.491 7.601 4.473 1.00 0.00 H new ATOM 255 N ILE A 21 -6.536 9.050 2.711 1.00 0.00 N ATOM 256 CA ILE A 21 -6.074 9.396 1.372 1.00 0.00 C ATOM 257 C ILE A 21 -4.899 8.519 0.953 1.00 0.00 C ATOM 258 O ILE A 21 -4.189 7.968 1.794 1.00 0.00 O ATOM 259 CB ILE A 21 -5.652 10.874 1.287 1.00 0.00 C ATOM 260 CG1 ILE A 21 -6.736 11.772 1.887 1.00 0.00 C ATOM 261 CG2 ILE A 21 -5.374 11.264 -0.157 1.00 0.00 C ATOM 262 CD1 ILE A 21 -8.118 11.504 1.333 1.00 0.00 C ATOM 0 H ILE A 21 -6.514 9.822 3.377 1.00 0.00 H new ATOM 0 HA ILE A 21 -6.911 9.226 0.695 1.00 0.00 H new ATOM 0 HB ILE A 21 -4.736 11.008 1.862 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -6.754 11.634 2.968 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -6.476 12.814 1.703 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -5.077 12.312 -0.200 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.571 10.643 -0.554 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -6.275 11.117 -0.753 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -8.835 12.177 1.803 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -8.117 11.670 0.256 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -8.399 10.471 1.540 1.00 0.00 H new ATOM 274 N LYS A 22 -4.698 8.394 -0.355 1.00 0.00 N ATOM 275 CA LYS A 22 -3.608 7.587 -0.888 1.00 0.00 C ATOM 276 C LYS A 22 -2.689 8.427 -1.770 1.00 0.00 C ATOM 277 O LYS A 22 -3.154 9.219 -2.590 1.00 0.00 O ATOM 278 CB LYS A 22 -4.164 6.408 -1.691 1.00 0.00 C ATOM 279 CG LYS A 22 -3.124 5.719 -2.558 1.00 0.00 C ATOM 280 CD LYS A 22 -3.057 6.336 -3.945 1.00 0.00 C ATOM 281 CE LYS A 22 -4.225 5.891 -4.811 1.00 0.00 C ATOM 282 NZ LYS A 22 -4.601 6.928 -5.811 1.00 0.00 N ATOM 0 H LYS A 22 -5.277 8.842 -1.065 1.00 0.00 H new ATOM 0 HA LYS A 22 -3.028 7.206 -0.048 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.591 5.679 -1.002 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -4.977 6.762 -2.325 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.147 5.789 -2.080 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.363 4.659 -2.642 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.058 7.423 -3.861 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.119 6.055 -4.424 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.963 4.967 -5.327 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.084 5.670 -4.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -5.584 6.776 -6.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -4.513 7.872 -5.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -3.969 6.862 -6.634 1.00 0.00 H new ATOM 296 N TYR A 23 -1.385 8.249 -1.596 1.00 0.00 N ATOM 297 CA TYR A 23 -0.401 8.991 -2.375 1.00 0.00 C ATOM 298 C TYR A 23 0.701 8.068 -2.885 1.00 0.00 C ATOM 299 O TYR A 23 0.984 7.030 -2.286 1.00 0.00 O ATOM 300 CB TYR A 23 0.208 10.112 -1.531 1.00 0.00 C ATOM 301 CG TYR A 23 1.015 9.614 -0.354 1.00 0.00 C ATOM 302 CD1 TYR A 23 0.402 9.317 0.858 1.00 0.00 C ATOM 303 CD2 TYR A 23 2.390 9.440 -0.452 1.00 0.00 C ATOM 304 CE1 TYR A 23 1.136 8.862 1.936 1.00 0.00 C ATOM 305 CE2 TYR A 23 3.131 8.984 0.621 1.00 0.00 C ATOM 306 CZ TYR A 23 2.499 8.696 1.813 1.00 0.00 C ATOM 307 OH TYR A 23 3.234 8.243 2.884 1.00 0.00 O ATOM 0 H TYR A 23 -0.984 7.597 -0.922 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.911 9.427 -3.234 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.847 10.726 -2.165 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.592 10.756 -1.166 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -0.666 9.444 0.958 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.888 9.665 -1.383 1.00 0.00 H new ATOM 0 HE1 TYR A 23 0.644 8.637 2.871 1.00 0.00 H new ATOM 0 HE2 TYR A 23 4.199 8.854 0.527 1.00 0.00 H new ATOM 0 HH TYR A 23 4.178 8.181 2.630 1.00 0.00 H new ATOM 317 N PHE A 24 1.319 8.453 -3.996 1.00 0.00 N ATOM 318 CA PHE A 24 2.391 7.660 -4.589 1.00 0.00 C ATOM 319 C PHE A 24 3.750 8.304 -4.332 1.00 0.00 C ATOM 320 O PHE A 24 3.961 9.476 -4.643 1.00 0.00 O ATOM 321 CB PHE A 24 2.164 7.502 -6.094 1.00 0.00 C ATOM 322 CG PHE A 24 0.839 6.886 -6.439 1.00 0.00 C ATOM 323 CD1 PHE A 24 -0.339 7.588 -6.240 1.00 0.00 C ATOM 324 CD2 PHE A 24 0.770 5.605 -6.964 1.00 0.00 C ATOM 325 CE1 PHE A 24 -1.560 7.023 -6.557 1.00 0.00 C ATOM 326 CE2 PHE A 24 -0.448 5.036 -7.283 1.00 0.00 C ATOM 327 CZ PHE A 24 -1.615 5.746 -7.080 1.00 0.00 C ATOM 0 H PHE A 24 1.097 9.309 -4.504 1.00 0.00 H new ATOM 0 HA PHE A 24 2.382 6.675 -4.122 1.00 0.00 H new ATOM 0 HB2 PHE A 24 2.235 8.481 -6.569 1.00 0.00 H new ATOM 0 HB3 PHE A 24 2.961 6.887 -6.511 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -0.303 8.588 -5.833 1.00 0.00 H new ATOM 0 HD2 PHE A 24 1.679 5.045 -7.126 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -2.471 7.580 -6.396 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -0.487 4.037 -7.691 1.00 0.00 H new ATOM 0 HZ PHE A 24 -2.568 5.304 -7.330 1.00 0.00 H new ATOM 337 N ILE A 25 4.667 7.529 -3.763 1.00 0.00 N ATOM 338 CA ILE A 25 6.005 8.023 -3.465 1.00 0.00 C ATOM 339 C ILE A 25 7.072 7.144 -4.108 1.00 0.00 C ATOM 340 O ILE A 25 6.971 5.918 -4.095 1.00 0.00 O ATOM 341 CB ILE A 25 6.256 8.088 -1.946 1.00 0.00 C ATOM 342 CG1 ILE A 25 7.477 8.960 -1.646 1.00 0.00 C ATOM 343 CG2 ILE A 25 6.447 6.688 -1.381 1.00 0.00 C ATOM 344 CD1 ILE A 25 7.649 9.274 -0.176 1.00 0.00 C ATOM 0 H ILE A 25 4.508 6.557 -3.499 1.00 0.00 H new ATOM 0 HA ILE A 25 6.069 9.029 -3.879 1.00 0.00 H new ATOM 0 HB ILE A 25 5.386 8.537 -1.467 1.00 0.00 H new ATOM 0 HG12 ILE A 25 8.372 8.455 -2.008 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.391 9.894 -2.201 1.00 0.00 H new ATOM 0 HG21 ILE A 25 6.623 6.750 -0.307 1.00 0.00 H new ATOM 0 HG22 ILE A 25 5.552 6.095 -1.568 1.00 0.00 H new ATOM 0 HG23 ILE A 25 7.303 6.215 -1.863 1.00 0.00 H new ATOM 0 HD11 ILE A 25 8.534 9.895 -0.038 1.00 0.00 H new ATOM 0 HD12 ILE A 25 6.771 9.807 0.187 1.00 0.00 H new ATOM 0 HD13 ILE A 25 7.767 8.346 0.383 1.00 0.00 H new ATOM 356 N ASN A 26 8.095 7.780 -4.669 1.00 0.00 N ATOM 357 CA ASN A 26 9.183 7.055 -5.317 1.00 0.00 C ATOM 358 C ASN A 26 10.462 7.140 -4.490 1.00 0.00 C ATOM 359 O ASN A 26 11.157 8.156 -4.505 1.00 0.00 O ATOM 360 CB ASN A 26 9.431 7.614 -6.720 1.00 0.00 C ATOM 361 CG ASN A 26 10.313 6.706 -7.556 1.00 0.00 C ATOM 362 OD1 ASN A 26 11.131 5.955 -7.024 1.00 0.00 O ATOM 363 ND2 ASN A 26 10.150 6.772 -8.872 1.00 0.00 N ATOM 0 H ASN A 26 8.194 8.795 -4.688 1.00 0.00 H new ATOM 0 HA ASN A 26 8.892 6.008 -5.396 1.00 0.00 H new ATOM 0 HB2 ASN A 26 8.476 7.755 -7.226 1.00 0.00 H new ATOM 0 HB3 ASN A 26 9.897 8.596 -6.640 1.00 0.00 H new ATOM 0 HD21 ASN A 26 10.715 6.185 -9.486 1.00 0.00 H new ATOM 0 HD22 ASN A 26 9.460 7.409 -9.269 1.00 0.00 H new ATOM 370 N HIS A 27 10.767 6.065 -3.770 1.00 0.00 N ATOM 371 CA HIS A 27 11.963 6.018 -2.937 1.00 0.00 C ATOM 372 C HIS A 27 13.206 6.367 -3.751 1.00 0.00 C ATOM 373 O HIS A 27 14.090 7.081 -3.278 1.00 0.00 O ATOM 374 CB HIS A 27 12.121 4.631 -2.313 1.00 0.00 C ATOM 375 CG HIS A 27 11.181 4.376 -1.175 1.00 0.00 C ATOM 376 ND1 HIS A 27 11.443 4.770 0.120 1.00 0.00 N ATOM 377 CD2 HIS A 27 9.975 3.763 -1.144 1.00 0.00 C ATOM 378 CE1 HIS A 27 10.439 4.410 0.899 1.00 0.00 C ATOM 379 NE2 HIS A 27 9.534 3.797 0.157 1.00 0.00 N ATOM 0 H HIS A 27 10.203 5.216 -3.747 1.00 0.00 H new ATOM 0 HA HIS A 27 11.852 6.755 -2.142 1.00 0.00 H new ATOM 0 HB2 HIS A 27 11.961 3.875 -3.082 1.00 0.00 H new ATOM 0 HB3 HIS A 27 13.146 4.515 -1.960 1.00 0.00 H new ATOM 0 HD2 HIS A 27 9.456 3.328 -1.985 1.00 0.00 H new ATOM 0 HE1 HIS A 27 10.370 4.587 1.962 1.00 0.00 H new ATOM 0 HE2 HIS A 27 8.652 3.412 0.495 1.00 0.00 H new ATOM 387 N VAL A 28 13.267 5.857 -4.977 1.00 0.00 N ATOM 388 CA VAL A 28 14.400 6.115 -5.857 1.00 0.00 C ATOM 389 C VAL A 28 14.827 7.577 -5.789 1.00 0.00 C ATOM 390 O VAL A 28 16.017 7.886 -5.718 1.00 0.00 O ATOM 391 CB VAL A 28 14.070 5.755 -7.318 1.00 0.00 C ATOM 392 CG1 VAL A 28 15.272 6.012 -8.215 1.00 0.00 C ATOM 393 CG2 VAL A 28 13.617 4.307 -7.420 1.00 0.00 C ATOM 0 H VAL A 28 12.545 5.262 -5.383 1.00 0.00 H new ATOM 0 HA VAL A 28 15.219 5.484 -5.512 1.00 0.00 H new ATOM 0 HB VAL A 28 13.252 6.391 -7.656 1.00 0.00 H new ATOM 0 HG11 VAL A 28 15.021 5.752 -9.243 1.00 0.00 H new ATOM 0 HG12 VAL A 28 15.546 7.066 -8.164 1.00 0.00 H new ATOM 0 HG13 VAL A 28 16.112 5.402 -7.882 1.00 0.00 H new ATOM 0 HG21 VAL A 28 13.388 4.070 -8.459 1.00 0.00 H new ATOM 0 HG22 VAL A 28 14.412 3.651 -7.065 1.00 0.00 H new ATOM 0 HG23 VAL A 28 12.726 4.161 -6.810 1.00 0.00 H new ATOM 403 N THR A 29 13.848 8.476 -5.810 1.00 0.00 N ATOM 404 CA THR A 29 14.121 9.906 -5.752 1.00 0.00 C ATOM 405 C THR A 29 13.297 10.579 -4.660 1.00 0.00 C ATOM 406 O THR A 29 13.043 11.782 -4.715 1.00 0.00 O ATOM 407 CB THR A 29 13.824 10.590 -7.099 1.00 0.00 C ATOM 408 OG1 THR A 29 12.522 10.215 -7.563 1.00 0.00 O ATOM 409 CG2 THR A 29 14.866 10.212 -8.140 1.00 0.00 C ATOM 0 H THR A 29 12.858 8.238 -5.867 1.00 0.00 H new ATOM 0 HA THR A 29 15.181 10.016 -5.524 1.00 0.00 H new ATOM 0 HB THR A 29 13.859 11.669 -6.948 1.00 0.00 H new ATOM 0 HG1 THR A 29 12.340 10.656 -8.419 1.00 0.00 H new ATOM 0 HG21 THR A 29 14.635 10.707 -9.083 1.00 0.00 H new ATOM 0 HG22 THR A 29 15.852 10.525 -7.798 1.00 0.00 H new ATOM 0 HG23 THR A 29 14.859 9.132 -8.286 1.00 0.00 H new ATOM 417 N GLN A 30 12.883 9.796 -3.670 1.00 0.00 N ATOM 418 CA GLN A 30 12.087 10.318 -2.565 1.00 0.00 C ATOM 419 C GLN A 30 11.091 11.362 -3.058 1.00 0.00 C ATOM 420 O GLN A 30 10.904 12.404 -2.428 1.00 0.00 O ATOM 421 CB GLN A 30 12.997 10.927 -1.497 1.00 0.00 C ATOM 422 CG GLN A 30 13.513 9.915 -0.487 1.00 0.00 C ATOM 423 CD GLN A 30 14.737 10.407 0.260 1.00 0.00 C ATOM 424 OE1 GLN A 30 15.407 11.345 -0.173 1.00 0.00 O ATOM 425 NE2 GLN A 30 15.035 9.776 1.389 1.00 0.00 N ATOM 0 H GLN A 30 13.085 8.798 -3.610 1.00 0.00 H new ATOM 0 HA GLN A 30 11.530 9.490 -2.128 1.00 0.00 H new ATOM 0 HB2 GLN A 30 13.846 11.406 -1.985 1.00 0.00 H new ATOM 0 HB3 GLN A 30 12.451 11.709 -0.969 1.00 0.00 H new ATOM 0 HG2 GLN A 30 12.723 9.687 0.228 1.00 0.00 H new ATOM 0 HG3 GLN A 30 13.756 8.985 -1.002 1.00 0.00 H new ATOM 0 HE21 GLN A 30 14.452 9.003 1.711 1.00 0.00 H new ATOM 0 HE22 GLN A 30 15.847 10.064 1.935 1.00 0.00 H new ATOM 434 N THR A 31 10.453 11.077 -4.188 1.00 0.00 N ATOM 435 CA THR A 31 9.477 11.992 -4.767 1.00 0.00 C ATOM 436 C THR A 31 8.062 11.636 -4.326 1.00 0.00 C ATOM 437 O THR A 31 7.648 10.479 -4.403 1.00 0.00 O ATOM 438 CB THR A 31 9.541 11.982 -6.306 1.00 0.00 C ATOM 439 OG1 THR A 31 10.905 12.004 -6.740 1.00 0.00 O ATOM 440 CG2 THR A 31 8.799 13.177 -6.886 1.00 0.00 C ATOM 0 H THR A 31 10.595 10.219 -4.721 1.00 0.00 H new ATOM 0 HA THR A 31 9.727 12.990 -4.407 1.00 0.00 H new ATOM 0 HB THR A 31 9.062 11.070 -6.662 1.00 0.00 H new ATOM 0 HG1 THR A 31 11.181 11.100 -6.998 1.00 0.00 H new ATOM 0 HG21 THR A 31 8.858 13.149 -7.974 1.00 0.00 H new ATOM 0 HG22 THR A 31 7.754 13.141 -6.578 1.00 0.00 H new ATOM 0 HG23 THR A 31 9.253 14.099 -6.522 1.00 0.00 H new ATOM 448 N THR A 32 7.322 12.639 -3.863 1.00 0.00 N ATOM 449 CA THR A 32 5.952 12.432 -3.409 1.00 0.00 C ATOM 450 C THR A 32 4.952 13.057 -4.375 1.00 0.00 C ATOM 451 O THR A 32 4.920 14.275 -4.549 1.00 0.00 O ATOM 452 CB THR A 32 5.730 13.025 -2.005 1.00 0.00 C ATOM 453 OG1 THR A 32 5.972 14.436 -2.024 1.00 0.00 O ATOM 454 CG2 THR A 32 6.646 12.362 -0.987 1.00 0.00 C ATOM 0 H THR A 32 7.649 13.603 -3.793 1.00 0.00 H new ATOM 0 HA THR A 32 5.792 11.355 -3.370 1.00 0.00 H new ATOM 0 HB THR A 32 4.696 12.839 -1.716 1.00 0.00 H new ATOM 0 HG1 THR A 32 5.575 14.825 -2.831 1.00 0.00 H new ATOM 0 HG21 THR A 32 6.471 12.797 -0.003 1.00 0.00 H new ATOM 0 HG22 THR A 32 6.439 11.292 -0.953 1.00 0.00 H new ATOM 0 HG23 THR A 32 7.685 12.521 -1.275 1.00 0.00 H new ATOM 462 N SER A 33 4.137 12.215 -5.002 1.00 0.00 N ATOM 463 CA SER A 33 3.138 12.684 -5.954 1.00 0.00 C ATOM 464 C SER A 33 1.876 11.829 -5.885 1.00 0.00 C ATOM 465 O SER A 33 1.897 10.715 -5.361 1.00 0.00 O ATOM 466 CB SER A 33 3.705 12.662 -7.375 1.00 0.00 C ATOM 467 OG SER A 33 4.967 13.304 -7.431 1.00 0.00 O ATOM 0 H SER A 33 4.149 11.204 -4.868 1.00 0.00 H new ATOM 0 HA SER A 33 2.876 13.709 -5.691 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.803 11.631 -7.715 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.011 13.157 -8.054 1.00 0.00 H new ATOM 0 HG SER A 33 5.308 13.275 -8.349 1.00 0.00 H new ATOM 473 N TRP A 34 0.780 12.358 -6.416 1.00 0.00 N ATOM 474 CA TRP A 34 -0.491 11.644 -6.414 1.00 0.00 C ATOM 475 C TRP A 34 -0.959 11.361 -7.838 1.00 0.00 C ATOM 476 O TRP A 34 -1.593 12.205 -8.471 1.00 0.00 O ATOM 477 CB TRP A 34 -1.553 12.452 -5.667 1.00 0.00 C ATOM 478 CG TRP A 34 -0.998 13.252 -4.527 1.00 0.00 C ATOM 479 CD1 TRP A 34 -0.058 14.240 -4.601 1.00 0.00 C ATOM 480 CD2 TRP A 34 -1.347 13.129 -3.144 1.00 0.00 C ATOM 481 NE1 TRP A 34 0.198 14.739 -3.346 1.00 0.00 N ATOM 482 CE2 TRP A 34 -0.580 14.075 -2.435 1.00 0.00 C ATOM 483 CE3 TRP A 34 -2.233 12.314 -2.435 1.00 0.00 C ATOM 484 CZ2 TRP A 34 -0.674 14.225 -1.055 1.00 0.00 C ATOM 485 CZ3 TRP A 34 -2.325 12.464 -1.065 1.00 0.00 C ATOM 486 CH2 TRP A 34 -1.550 13.413 -0.386 1.00 0.00 C ATOM 0 H TRP A 34 0.746 13.279 -6.853 1.00 0.00 H new ATOM 0 HA TRP A 34 -0.343 10.692 -5.904 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -2.046 13.125 -6.368 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -2.316 11.772 -5.287 1.00 0.00 H new ATOM 0 HD1 TRP A 34 0.414 14.579 -5.511 1.00 0.00 H new ATOM 0 HE1 TRP A 34 0.860 15.484 -3.128 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -2.835 11.580 -2.949 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -0.077 14.956 -0.530 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -3.006 11.839 -0.507 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -1.645 13.506 0.686 1.00 0.00 H new ATOM 497 N ILE A 35 -0.642 10.170 -8.334 1.00 0.00 N ATOM 498 CA ILE A 35 -1.031 9.777 -9.683 1.00 0.00 C ATOM 499 C ILE A 35 -1.041 8.259 -9.832 1.00 0.00 C ATOM 500 O ILE A 35 -0.695 7.531 -8.901 1.00 0.00 O ATOM 501 CB ILE A 35 -0.086 10.379 -10.740 1.00 0.00 C ATOM 502 CG1 ILE A 35 1.372 10.217 -10.304 1.00 0.00 C ATOM 503 CG2 ILE A 35 -0.416 11.846 -10.970 1.00 0.00 C ATOM 504 CD1 ILE A 35 2.368 10.527 -11.399 1.00 0.00 C ATOM 0 H ILE A 35 -0.117 9.461 -7.822 1.00 0.00 H new ATOM 0 HA ILE A 35 -2.037 10.163 -9.846 1.00 0.00 H new ATOM 0 HB ILE A 35 -0.226 9.843 -11.679 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.563 10.872 -9.454 1.00 0.00 H new ATOM 0 HG13 ILE A 35 1.529 9.194 -9.960 1.00 0.00 H new ATOM 0 HG21 ILE A 35 0.260 12.258 -11.719 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -1.444 11.937 -11.320 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -0.300 12.396 -10.036 1.00 0.00 H new ATOM 0 HD11 ILE A 35 3.381 10.391 -11.019 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.203 9.855 -12.241 1.00 0.00 H new ATOM 0 HD13 ILE A 35 2.239 11.558 -11.727 1.00 0.00 H new ATOM 516 N HIS A 36 -1.438 7.788 -11.010 1.00 0.00 N ATOM 517 CA HIS A 36 -1.491 6.356 -11.282 1.00 0.00 C ATOM 518 C HIS A 36 -0.556 5.987 -12.429 1.00 0.00 C ATOM 519 O HIS A 36 -0.947 5.957 -13.596 1.00 0.00 O ATOM 520 CB HIS A 36 -2.921 5.932 -11.618 1.00 0.00 C ATOM 521 CG HIS A 36 -3.234 4.520 -11.229 1.00 0.00 C ATOM 522 ND1 HIS A 36 -2.554 3.432 -11.735 1.00 0.00 N ATOM 523 CD2 HIS A 36 -4.159 4.020 -10.377 1.00 0.00 C ATOM 524 CE1 HIS A 36 -3.049 2.324 -11.212 1.00 0.00 C ATOM 525 NE2 HIS A 36 -4.024 2.654 -10.384 1.00 0.00 N ATOM 0 H HIS A 36 -1.728 8.377 -11.791 1.00 0.00 H new ATOM 0 HA HIS A 36 -1.165 5.828 -10.386 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -3.618 6.602 -11.114 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -3.084 6.050 -12.689 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -4.871 4.590 -9.799 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -2.714 1.320 -11.425 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -4.585 2.000 -9.838 1.00 0.00 H new ATOM 533 N PRO A 37 0.710 5.699 -12.092 1.00 0.00 N ATOM 534 CA PRO A 37 1.727 5.326 -13.080 1.00 0.00 C ATOM 535 C PRO A 37 1.471 3.950 -13.685 1.00 0.00 C ATOM 536 O PRO A 37 2.259 3.461 -14.495 1.00 0.00 O ATOM 537 CB PRO A 37 3.025 5.321 -12.268 1.00 0.00 C ATOM 538 CG PRO A 37 2.593 5.063 -10.866 1.00 0.00 C ATOM 539 CD PRO A 37 1.246 5.714 -10.721 1.00 0.00 C ATOM 0 HA PRO A 37 1.741 6.010 -13.928 1.00 0.00 H new ATOM 0 HB2 PRO A 37 3.709 4.549 -12.620 1.00 0.00 H new ATOM 0 HB3 PRO A 37 3.548 6.273 -12.352 1.00 0.00 H new ATOM 0 HG2 PRO A 37 2.533 3.993 -10.667 1.00 0.00 H new ATOM 0 HG3 PRO A 37 3.306 5.480 -10.155 1.00 0.00 H new ATOM 0 HD2 PRO A 37 0.605 5.162 -10.033 1.00 0.00 H new ATOM 0 HD3 PRO A 37 1.330 6.729 -10.334 1.00 0.00 H new