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 26 ASN : amide:sc= 0.437 K(o=2.1,f=-0.31!) USER MOD Set 1.2: A 29 THR OG1 : rot -64:sc= 1.24 USER MOD Set 1.3: A 31 THR OG1 : rot 107:sc= 0.442 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= 0.35 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HE2:sc= -0.0807 K(o=-0.081,f=-2.8!) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.32) USER MOD Single : A 32 THR OG1 : rot 41:sc= 0.62 USER MOD Single : A 33 SER OG : rot 180:sc= -0.0244 USER MOD Single : A 36 HIS : no HD1:sc= 0 X(o=0,f=-0.0018) USER MOD ----------------------------------------------------------------- ATOM 85 N PRO A 9 5.136 -0.479 -10.012 1.00 0.00 N ATOM 86 CA PRO A 9 6.466 -0.665 -10.598 1.00 0.00 C ATOM 87 C PRO A 9 7.584 -0.439 -9.586 1.00 0.00 C ATOM 88 O PRO A 9 7.511 0.472 -8.760 1.00 0.00 O ATOM 89 CB PRO A 9 6.520 0.396 -11.700 1.00 0.00 C ATOM 90 CG PRO A 9 5.564 1.450 -11.258 1.00 0.00 C ATOM 91 CD PRO A 9 4.469 0.731 -10.520 1.00 0.00 C ATOM 0 HA PRO A 9 6.612 -1.683 -10.959 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.527 0.797 -11.814 1.00 0.00 H new ATOM 0 HB3 PRO A 9 6.232 -0.021 -12.665 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.056 2.178 -10.613 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.165 1.998 -12.112 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.066 1.338 -9.709 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.636 0.484 -11.178 1.00 0.00 H new ATOM 99 N TYR A 10 8.616 -1.272 -9.655 1.00 0.00 N ATOM 100 CA TYR A 10 9.748 -1.164 -8.742 1.00 0.00 C ATOM 101 C TYR A 10 10.142 0.295 -8.533 1.00 0.00 C ATOM 102 O TYR A 10 10.360 1.035 -9.492 1.00 0.00 O ATOM 103 CB TYR A 10 10.942 -1.954 -9.281 1.00 0.00 C ATOM 104 CG TYR A 10 12.279 -1.422 -8.817 1.00 0.00 C ATOM 105 CD1 TYR A 10 12.659 -1.513 -7.483 1.00 0.00 C ATOM 106 CD2 TYR A 10 13.162 -0.829 -9.710 1.00 0.00 C ATOM 107 CE1 TYR A 10 13.880 -1.028 -7.054 1.00 0.00 C ATOM 108 CE2 TYR A 10 14.385 -0.343 -9.290 1.00 0.00 C ATOM 109 CZ TYR A 10 14.739 -0.444 -7.961 1.00 0.00 C ATOM 110 OH TYR A 10 15.955 0.040 -7.538 1.00 0.00 O ATOM 0 H TYR A 10 8.692 -2.030 -10.334 1.00 0.00 H new ATOM 0 HA TYR A 10 9.448 -1.582 -7.781 1.00 0.00 H new ATOM 0 HB2 TYR A 10 10.848 -2.995 -8.972 1.00 0.00 H new ATOM 0 HB3 TYR A 10 10.914 -1.941 -10.371 1.00 0.00 H new ATOM 0 HD1 TYR A 10 11.989 -1.970 -6.770 1.00 0.00 H new ATOM 0 HD2 TYR A 10 12.888 -0.746 -10.751 1.00 0.00 H new ATOM 0 HE1 TYR A 10 14.160 -1.106 -6.014 1.00 0.00 H new ATOM 0 HE2 TYR A 10 15.060 0.114 -9.999 1.00 0.00 H new ATOM 0 HH TYR A 10 16.440 0.419 -8.301 1.00 0.00 H new ATOM 120 N GLY A 11 10.231 0.703 -7.271 1.00 0.00 N ATOM 121 CA GLY A 11 10.599 2.071 -6.957 1.00 0.00 C ATOM 122 C GLY A 11 9.455 2.852 -6.340 1.00 0.00 C ATOM 123 O GLY A 11 9.652 3.604 -5.386 1.00 0.00 O ATOM 0 H GLY A 11 10.055 0.110 -6.460 1.00 0.00 H new ATOM 0 HA2 GLY A 11 11.445 2.068 -6.270 1.00 0.00 H new ATOM 0 HA3 GLY A 11 10.929 2.573 -7.866 1.00 0.00 H new ATOM 127 N TRP A 12 8.258 2.674 -6.887 1.00 0.00 N ATOM 128 CA TRP A 12 7.078 3.370 -6.385 1.00 0.00 C ATOM 129 C TRP A 12 6.441 2.600 -5.234 1.00 0.00 C ATOM 130 O TRP A 12 6.636 1.392 -5.101 1.00 0.00 O ATOM 131 CB TRP A 12 6.060 3.567 -7.509 1.00 0.00 C ATOM 132 CG TRP A 12 6.469 4.611 -8.504 1.00 0.00 C ATOM 133 CD1 TRP A 12 7.144 4.410 -9.673 1.00 0.00 C ATOM 134 CD2 TRP A 12 6.229 6.020 -8.414 1.00 0.00 C ATOM 135 NE1 TRP A 12 7.339 5.608 -10.316 1.00 0.00 N ATOM 136 CE2 TRP A 12 6.786 6.611 -9.565 1.00 0.00 C ATOM 137 CE3 TRP A 12 5.596 6.839 -7.475 1.00 0.00 C ATOM 138 CZ2 TRP A 12 6.729 7.983 -9.799 1.00 0.00 C ATOM 139 CZ3 TRP A 12 5.541 8.200 -7.708 1.00 0.00 C ATOM 140 CH2 TRP A 12 6.103 8.761 -8.863 1.00 0.00 C ATOM 0 H TRP A 12 8.079 2.055 -7.677 1.00 0.00 H new ATOM 0 HA TRP A 12 7.392 4.346 -6.015 1.00 0.00 H new ATOM 0 HB2 TRP A 12 5.913 2.619 -8.027 1.00 0.00 H new ATOM 0 HB3 TRP A 12 5.100 3.845 -7.075 1.00 0.00 H new ATOM 0 HD1 TRP A 12 7.476 3.450 -10.039 1.00 0.00 H new ATOM 0 HE1 TRP A 12 7.818 5.731 -11.208 1.00 0.00 H new ATOM 0 HE3 TRP A 12 5.158 6.416 -6.583 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 7.163 8.417 -10.687 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 5.057 8.843 -6.988 1.00 0.00 H new ATOM 0 HH2 TRP A 12 6.041 9.828 -9.017 1.00 0.00 H new ATOM 151 N GLU A 13 5.678 3.306 -4.406 1.00 0.00 N ATOM 152 CA GLU A 13 5.012 2.686 -3.266 1.00 0.00 C ATOM 153 C GLU A 13 3.763 3.471 -2.872 1.00 0.00 C ATOM 154 O GLU A 13 3.851 4.616 -2.432 1.00 0.00 O ATOM 155 CB GLU A 13 5.968 2.598 -2.074 1.00 0.00 C ATOM 156 CG GLU A 13 5.378 1.880 -0.872 1.00 0.00 C ATOM 157 CD GLU A 13 6.306 1.891 0.327 1.00 0.00 C ATOM 158 OE1 GLU A 13 6.497 2.975 0.918 1.00 0.00 O ATOM 159 OE2 GLU A 13 6.841 0.818 0.674 1.00 0.00 O ATOM 0 H GLU A 13 5.506 4.307 -4.503 1.00 0.00 H new ATOM 0 HA GLU A 13 4.712 1.680 -3.557 1.00 0.00 H new ATOM 0 HB2 GLU A 13 6.876 2.082 -2.385 1.00 0.00 H new ATOM 0 HB3 GLU A 13 6.259 3.606 -1.778 1.00 0.00 H new ATOM 0 HG2 GLU A 13 4.433 2.351 -0.600 1.00 0.00 H new ATOM 0 HG3 GLU A 13 5.154 0.849 -1.144 1.00 0.00 H new ATOM 166 N GLU A 14 2.602 2.844 -3.036 1.00 0.00 N ATOM 167 CA GLU A 14 1.336 3.484 -2.699 1.00 0.00 C ATOM 168 C GLU A 14 0.989 3.265 -1.230 1.00 0.00 C ATOM 169 O GLU A 14 0.871 2.128 -0.772 1.00 0.00 O ATOM 170 CB GLU A 14 0.213 2.941 -3.586 1.00 0.00 C ATOM 171 CG GLU A 14 -0.005 1.445 -3.444 1.00 0.00 C ATOM 172 CD GLU A 14 -1.013 1.103 -2.363 1.00 0.00 C ATOM 173 OE1 GLU A 14 -1.385 2.011 -1.591 1.00 0.00 O ATOM 174 OE2 GLU A 14 -1.428 -0.073 -2.289 1.00 0.00 O ATOM 0 H GLU A 14 2.512 1.895 -3.400 1.00 0.00 H new ATOM 0 HA GLU A 14 1.442 4.555 -2.873 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.714 3.460 -3.342 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.441 3.169 -4.627 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -0.347 1.039 -4.396 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.945 0.963 -3.215 1.00 0.00 H new ATOM 181 N ALA A 15 0.828 4.361 -0.496 1.00 0.00 N ATOM 182 CA ALA A 15 0.494 4.289 0.921 1.00 0.00 C ATOM 183 C ALA A 15 -0.713 5.163 1.245 1.00 0.00 C ATOM 184 O ALA A 15 -1.266 5.826 0.367 1.00 0.00 O ATOM 185 CB ALA A 15 1.689 4.702 1.767 1.00 0.00 C ATOM 0 H ALA A 15 0.923 5.309 -0.859 1.00 0.00 H new ATOM 0 HA ALA A 15 0.236 3.256 1.156 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.425 4.643 2.823 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.526 4.034 1.565 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.973 5.725 1.520 1.00 0.00 H new ATOM 191 N TYR A 16 -1.118 5.159 2.510 1.00 0.00 N ATOM 192 CA TYR A 16 -2.262 5.949 2.949 1.00 0.00 C ATOM 193 C TYR A 16 -1.920 6.756 4.198 1.00 0.00 C ATOM 194 O TYR A 16 -1.062 6.365 4.990 1.00 0.00 O ATOM 195 CB TYR A 16 -3.460 5.039 3.229 1.00 0.00 C ATOM 196 CG TYR A 16 -3.798 4.114 2.082 1.00 0.00 C ATOM 197 CD1 TYR A 16 -3.017 2.997 1.810 1.00 0.00 C ATOM 198 CD2 TYR A 16 -4.899 4.356 1.270 1.00 0.00 C ATOM 199 CE1 TYR A 16 -3.322 2.150 0.763 1.00 0.00 C ATOM 200 CE2 TYR A 16 -5.213 3.513 0.221 1.00 0.00 C ATOM 201 CZ TYR A 16 -4.421 2.411 -0.029 1.00 0.00 C ATOM 202 OH TYR A 16 -4.728 1.569 -1.072 1.00 0.00 O ATOM 0 H TYR A 16 -0.671 4.617 3.250 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.520 6.643 2.149 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -3.253 4.442 4.117 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -4.329 5.656 3.456 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -2.157 2.788 2.428 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -5.520 5.218 1.462 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.703 1.287 0.565 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -6.073 3.716 -0.400 1.00 0.00 H new ATOM 0 HH TYR A 16 -5.532 1.894 -1.529 1.00 0.00 H new ATOM 212 N THR A 17 -2.599 7.886 4.369 1.00 0.00 N ATOM 213 CA THR A 17 -2.369 8.750 5.520 1.00 0.00 C ATOM 214 C THR A 17 -3.249 8.345 6.696 1.00 0.00 C ATOM 215 O THR A 17 -4.092 7.456 6.576 1.00 0.00 O ATOM 216 CB THR A 17 -2.638 10.227 5.176 1.00 0.00 C ATOM 217 OG1 THR A 17 -4.042 10.498 5.245 1.00 0.00 O ATOM 218 CG2 THR A 17 -2.119 10.563 3.786 1.00 0.00 C ATOM 0 H THR A 17 -3.313 8.224 3.724 1.00 0.00 H new ATOM 0 HA THR A 17 -1.321 8.634 5.798 1.00 0.00 H new ATOM 0 HB THR A 17 -2.112 10.847 5.902 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.205 11.439 5.027 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.321 11.611 3.566 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.045 10.384 3.746 1.00 0.00 H new ATOM 0 HG23 THR A 17 -2.619 9.935 3.049 1.00 0.00 H new ATOM 226 N ALA A 18 -3.048 9.002 7.834 1.00 0.00 N ATOM 227 CA ALA A 18 -3.826 8.712 9.032 1.00 0.00 C ATOM 228 C ALA A 18 -5.307 8.997 8.807 1.00 0.00 C ATOM 229 O ALA A 18 -6.156 8.587 9.599 1.00 0.00 O ATOM 230 CB ALA A 18 -3.304 9.521 10.209 1.00 0.00 C ATOM 0 H ALA A 18 -2.353 9.739 7.951 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.717 7.651 9.258 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.894 9.294 11.097 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.260 9.265 10.392 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.382 10.584 9.983 1.00 0.00 H new ATOM 236 N ASP A 19 -5.611 9.703 7.723 1.00 0.00 N ATOM 237 CA ASP A 19 -6.991 10.043 7.394 1.00 0.00 C ATOM 238 C ASP A 19 -7.619 8.969 6.510 1.00 0.00 C ATOM 239 O ASP A 19 -8.752 8.549 6.737 1.00 0.00 O ATOM 240 CB ASP A 19 -7.050 11.399 6.690 1.00 0.00 C ATOM 241 CG ASP A 19 -6.640 12.542 7.598 1.00 0.00 C ATOM 242 OD1 ASP A 19 -7.409 12.866 8.528 1.00 0.00 O ATOM 243 OD2 ASP A 19 -5.550 13.111 7.381 1.00 0.00 O ATOM 0 H ASP A 19 -4.921 10.051 7.057 1.00 0.00 H new ATOM 0 HA ASP A 19 -7.557 10.100 8.324 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -6.397 11.380 5.817 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -8.063 11.573 6.327 1.00 0.00 H new ATOM 248 N GLY A 20 -6.874 8.531 5.500 1.00 0.00 N ATOM 249 CA GLY A 20 -7.375 7.511 4.597 1.00 0.00 C ATOM 250 C GLY A 20 -6.903 7.717 3.171 1.00 0.00 C ATOM 251 O GLY A 20 -6.779 6.759 2.407 1.00 0.00 O ATOM 0 H GLY A 20 -5.933 8.864 5.291 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -7.051 6.530 4.946 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -8.465 7.513 4.620 1.00 0.00 H new ATOM 255 N ILE A 21 -6.640 8.969 2.811 1.00 0.00 N ATOM 256 CA ILE A 21 -6.179 9.296 1.468 1.00 0.00 C ATOM 257 C ILE A 21 -4.939 8.489 1.100 1.00 0.00 C ATOM 258 O ILE A 21 -4.185 8.055 1.971 1.00 0.00 O ATOM 259 CB ILE A 21 -5.861 10.797 1.332 1.00 0.00 C ATOM 260 CG1 ILE A 21 -7.062 11.637 1.769 1.00 0.00 C ATOM 261 CG2 ILE A 21 -5.469 11.127 -0.100 1.00 0.00 C ATOM 262 CD1 ILE A 21 -6.680 12.980 2.352 1.00 0.00 C ATOM 0 H ILE A 21 -6.738 9.773 3.431 1.00 0.00 H new ATOM 0 HA ILE A 21 -6.990 9.042 0.786 1.00 0.00 H new ATOM 0 HB ILE A 21 -5.020 11.036 1.983 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -7.716 11.795 0.911 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -7.636 11.079 2.509 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -5.247 12.191 -0.180 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.587 10.550 -0.378 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -6.292 10.876 -0.769 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -7.581 13.521 2.640 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -6.051 12.830 3.229 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -6.132 13.557 1.607 1.00 0.00 H new ATOM 274 N LYS A 22 -4.732 8.292 -0.198 1.00 0.00 N ATOM 275 CA LYS A 22 -3.581 7.540 -0.684 1.00 0.00 C ATOM 276 C LYS A 22 -2.735 8.389 -1.627 1.00 0.00 C ATOM 277 O LYS A 22 -3.264 9.181 -2.407 1.00 0.00 O ATOM 278 CB LYS A 22 -4.042 6.269 -1.400 1.00 0.00 C ATOM 279 CG LYS A 22 -3.049 5.755 -2.428 1.00 0.00 C ATOM 280 CD LYS A 22 -3.311 6.350 -3.802 1.00 0.00 C ATOM 281 CE LYS A 22 -4.543 5.737 -4.449 1.00 0.00 C ATOM 282 NZ LYS A 22 -5.163 6.656 -5.443 1.00 0.00 N ATOM 0 H LYS A 22 -5.347 8.643 -0.932 1.00 0.00 H new ATOM 0 HA LYS A 22 -2.970 7.264 0.175 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.221 5.490 -0.659 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -4.994 6.465 -1.893 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.036 6.001 -2.111 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.111 4.668 -2.483 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.444 7.428 -3.713 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.444 6.187 -4.442 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.269 4.803 -4.940 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.273 5.490 -3.678 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.000 6.201 -5.861 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.448 7.537 -4.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.475 6.872 -6.192 1.00 0.00 H new ATOM 296 N TYR A 23 -1.420 8.218 -1.551 1.00 0.00 N ATOM 297 CA TYR A 23 -0.501 8.969 -2.398 1.00 0.00 C ATOM 298 C TYR A 23 0.612 8.069 -2.926 1.00 0.00 C ATOM 299 O TYR A 23 0.873 6.998 -2.379 1.00 0.00 O ATOM 300 CB TYR A 23 0.101 10.140 -1.619 1.00 0.00 C ATOM 301 CG TYR A 23 0.943 9.713 -0.438 1.00 0.00 C ATOM 302 CD1 TYR A 23 0.352 9.328 0.759 1.00 0.00 C ATOM 303 CD2 TYR A 23 2.330 9.695 -0.519 1.00 0.00 C ATOM 304 CE1 TYR A 23 1.117 8.937 1.841 1.00 0.00 C ATOM 305 CE2 TYR A 23 3.103 9.304 0.557 1.00 0.00 C ATOM 306 CZ TYR A 23 2.492 8.927 1.735 1.00 0.00 C ATOM 307 OH TYR A 23 3.259 8.538 2.810 1.00 0.00 O ATOM 0 H TYR A 23 -0.966 7.566 -0.911 1.00 0.00 H new ATOM 0 HA TYR A 23 -1.064 9.357 -3.247 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.714 10.738 -2.294 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.705 10.783 -1.266 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -0.725 9.334 0.845 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.812 9.992 -1.439 1.00 0.00 H new ATOM 0 HE1 TYR A 23 0.641 8.641 2.764 1.00 0.00 H new ATOM 0 HE2 TYR A 23 4.180 9.294 0.476 1.00 0.00 H new ATOM 0 HH TYR A 23 4.208 8.586 2.569 1.00 0.00 H new ATOM 317 N PHE A 24 1.265 8.514 -3.995 1.00 0.00 N ATOM 318 CA PHE A 24 2.351 7.750 -4.600 1.00 0.00 C ATOM 319 C PHE A 24 3.698 8.415 -4.333 1.00 0.00 C ATOM 320 O PHE A 24 3.898 9.587 -4.652 1.00 0.00 O ATOM 321 CB PHE A 24 2.127 7.611 -6.107 1.00 0.00 C ATOM 322 CG PHE A 24 0.856 6.894 -6.461 1.00 0.00 C ATOM 323 CD1 PHE A 24 -0.375 7.500 -6.263 1.00 0.00 C ATOM 324 CD2 PHE A 24 0.891 5.615 -6.991 1.00 0.00 C ATOM 325 CE1 PHE A 24 -1.546 6.842 -6.588 1.00 0.00 C ATOM 326 CE2 PHE A 24 -0.277 4.952 -7.318 1.00 0.00 C ATOM 327 CZ PHE A 24 -1.497 5.567 -7.117 1.00 0.00 C ATOM 0 H PHE A 24 1.061 9.399 -4.460 1.00 0.00 H new ATOM 0 HA PHE A 24 2.360 6.758 -4.148 1.00 0.00 H new ATOM 0 HB2 PHE A 24 2.112 8.604 -6.557 1.00 0.00 H new ATOM 0 HB3 PHE A 24 2.970 7.076 -6.544 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -0.419 8.497 -5.850 1.00 0.00 H new ATOM 0 HD2 PHE A 24 1.842 5.130 -7.151 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -2.499 7.324 -6.428 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -0.236 3.955 -7.730 1.00 0.00 H new ATOM 0 HZ PHE A 24 -2.411 5.052 -7.373 1.00 0.00 H new ATOM 337 N ILE A 25 4.618 7.658 -3.745 1.00 0.00 N ATOM 338 CA ILE A 25 5.946 8.173 -3.436 1.00 0.00 C ATOM 339 C ILE A 25 7.032 7.301 -4.057 1.00 0.00 C ATOM 340 O ILE A 25 6.975 6.074 -3.984 1.00 0.00 O ATOM 341 CB ILE A 25 6.178 8.255 -1.915 1.00 0.00 C ATOM 342 CG1 ILE A 25 7.485 8.993 -1.616 1.00 0.00 C ATOM 343 CG2 ILE A 25 6.199 6.862 -1.306 1.00 0.00 C ATOM 344 CD1 ILE A 25 7.650 9.362 -0.158 1.00 0.00 C ATOM 0 H ILE A 25 4.468 6.686 -3.473 1.00 0.00 H new ATOM 0 HA ILE A 25 6.002 9.176 -3.859 1.00 0.00 H new ATOM 0 HB ILE A 25 5.356 8.813 -1.467 1.00 0.00 H new ATOM 0 HG12 ILE A 25 8.324 8.368 -1.922 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.527 9.900 -2.219 1.00 0.00 H new ATOM 0 HG21 ILE A 25 6.364 6.937 -0.231 1.00 0.00 H new ATOM 0 HG22 ILE A 25 5.245 6.369 -1.493 1.00 0.00 H new ATOM 0 HG23 ILE A 25 7.003 6.280 -1.756 1.00 0.00 H new ATOM 0 HD11 ILE A 25 8.598 9.882 -0.019 1.00 0.00 H new ATOM 0 HD12 ILE A 25 6.831 10.013 0.148 1.00 0.00 H new ATOM 0 HD13 ILE A 25 7.640 8.457 0.450 1.00 0.00 H new ATOM 356 N ASN A 26 8.023 7.944 -4.667 1.00 0.00 N ATOM 357 CA ASN A 26 9.124 7.228 -5.301 1.00 0.00 C ATOM 358 C ASN A 26 10.395 7.333 -4.463 1.00 0.00 C ATOM 359 O ASN A 26 11.101 8.340 -4.510 1.00 0.00 O ATOM 360 CB ASN A 26 9.378 7.780 -6.705 1.00 0.00 C ATOM 361 CG ASN A 26 10.208 6.837 -7.555 1.00 0.00 C ATOM 362 OD1 ASN A 26 11.412 7.030 -7.720 1.00 0.00 O ATOM 363 ND2 ASN A 26 9.564 5.811 -8.100 1.00 0.00 N ATOM 0 H ASN A 26 8.086 8.960 -4.735 1.00 0.00 H new ATOM 0 HA ASN A 26 8.845 6.177 -5.377 1.00 0.00 H new ATOM 0 HB2 ASN A 26 8.424 7.965 -7.198 1.00 0.00 H new ATOM 0 HB3 ASN A 26 9.888 8.740 -6.628 1.00 0.00 H new ATOM 0 HD21 ASN A 26 10.069 5.143 -8.683 1.00 0.00 H new ATOM 0 HD22 ASN A 26 8.565 5.691 -7.936 1.00 0.00 H new ATOM 370 N HIS A 27 10.680 6.284 -3.697 1.00 0.00 N ATOM 371 CA HIS A 27 11.867 6.257 -2.849 1.00 0.00 C ATOM 372 C HIS A 27 13.127 6.507 -3.672 1.00 0.00 C ATOM 373 O HIS A 27 13.973 7.321 -3.299 1.00 0.00 O ATOM 374 CB HIS A 27 11.973 4.914 -2.127 1.00 0.00 C ATOM 375 CG HIS A 27 10.746 4.556 -1.346 1.00 0.00 C ATOM 376 ND1 HIS A 27 10.393 5.183 -0.169 1.00 0.00 N ATOM 377 CD2 HIS A 27 9.787 3.630 -1.579 1.00 0.00 C ATOM 378 CE1 HIS A 27 9.271 4.657 0.288 1.00 0.00 C ATOM 379 NE2 HIS A 27 8.882 3.713 -0.550 1.00 0.00 N ATOM 0 H HIS A 27 10.106 5.442 -3.646 1.00 0.00 H new ATOM 0 HA HIS A 27 11.774 7.052 -2.109 1.00 0.00 H new ATOM 0 HB2 HIS A 27 12.169 4.131 -2.860 1.00 0.00 H new ATOM 0 HB3 HIS A 27 12.829 4.940 -1.452 1.00 0.00 H new ATOM 0 HD1 HIS A 27 10.917 5.935 0.278 1.00 0.00 H new ATOM 0 HD2 HIS A 27 9.742 2.952 -2.418 1.00 0.00 H new ATOM 0 HE1 HIS A 27 8.759 4.949 1.193 1.00 0.00 H new ATOM 387 N VAL A 28 13.247 5.801 -4.791 1.00 0.00 N ATOM 388 CA VAL A 28 14.405 5.946 -5.666 1.00 0.00 C ATOM 389 C VAL A 28 14.779 7.413 -5.844 1.00 0.00 C ATOM 390 O VAL A 28 15.951 7.751 -6.013 1.00 0.00 O ATOM 391 CB VAL A 28 14.143 5.323 -7.051 1.00 0.00 C ATOM 392 CG1 VAL A 28 15.335 5.545 -7.970 1.00 0.00 C ATOM 393 CG2 VAL A 28 13.831 3.840 -6.917 1.00 0.00 C ATOM 0 H VAL A 28 12.557 5.123 -5.114 1.00 0.00 H new ATOM 0 HA VAL A 28 15.231 5.419 -5.188 1.00 0.00 H new ATOM 0 HB VAL A 28 13.277 5.814 -7.494 1.00 0.00 H new ATOM 0 HG11 VAL A 28 15.132 5.098 -8.943 1.00 0.00 H new ATOM 0 HG12 VAL A 28 15.507 6.615 -8.090 1.00 0.00 H new ATOM 0 HG13 VAL A 28 16.221 5.081 -7.536 1.00 0.00 H new ATOM 0 HG21 VAL A 28 13.649 3.416 -7.904 1.00 0.00 H new ATOM 0 HG22 VAL A 28 14.676 3.331 -6.454 1.00 0.00 H new ATOM 0 HG23 VAL A 28 12.944 3.709 -6.297 1.00 0.00 H new ATOM 403 N THR A 29 13.774 8.283 -5.804 1.00 0.00 N ATOM 404 CA THR A 29 13.997 9.715 -5.961 1.00 0.00 C ATOM 405 C THR A 29 13.284 10.505 -4.870 1.00 0.00 C ATOM 406 O THR A 29 13.069 11.710 -5.004 1.00 0.00 O ATOM 407 CB THR A 29 13.514 10.211 -7.337 1.00 0.00 C ATOM 408 OG1 THR A 29 12.191 9.728 -7.595 1.00 0.00 O ATOM 409 CG2 THR A 29 14.453 9.747 -8.440 1.00 0.00 C ATOM 0 H THR A 29 12.798 8.021 -5.664 1.00 0.00 H new ATOM 0 HA THR A 29 15.072 9.878 -5.881 1.00 0.00 H new ATOM 0 HB THR A 29 13.506 11.301 -7.323 1.00 0.00 H new ATOM 0 HG1 THR A 29 12.205 8.750 -7.649 1.00 0.00 H new ATOM 0 HG21 THR A 29 14.091 10.109 -9.402 1.00 0.00 H new ATOM 0 HG22 THR A 29 15.453 10.141 -8.256 1.00 0.00 H new ATOM 0 HG23 THR A 29 14.489 8.658 -8.453 1.00 0.00 H new ATOM 417 N GLN A 30 12.922 9.820 -3.791 1.00 0.00 N ATOM 418 CA GLN A 30 12.233 10.460 -2.676 1.00 0.00 C ATOM 419 C GLN A 30 11.290 11.550 -3.172 1.00 0.00 C ATOM 420 O GLN A 30 11.343 12.691 -2.711 1.00 0.00 O ATOM 421 CB GLN A 30 13.246 11.053 -1.695 1.00 0.00 C ATOM 422 CG GLN A 30 14.018 10.005 -0.910 1.00 0.00 C ATOM 423 CD GLN A 30 14.469 10.508 0.447 1.00 0.00 C ATOM 424 OE1 GLN A 30 14.713 11.701 0.630 1.00 0.00 O ATOM 425 NE2 GLN A 30 14.582 9.599 1.409 1.00 0.00 N ATOM 0 H GLN A 30 13.094 8.823 -3.665 1.00 0.00 H new ATOM 0 HA GLN A 30 11.643 9.701 -2.163 1.00 0.00 H new ATOM 0 HB2 GLN A 30 13.952 11.675 -2.246 1.00 0.00 H new ATOM 0 HB3 GLN A 30 12.723 11.706 -0.996 1.00 0.00 H new ATOM 0 HG2 GLN A 30 13.392 9.122 -0.777 1.00 0.00 H new ATOM 0 HG3 GLN A 30 14.889 9.694 -1.486 1.00 0.00 H new ATOM 0 HE21 GLN A 30 14.370 8.621 1.214 1.00 0.00 H new ATOM 0 HE22 GLN A 30 14.881 9.879 2.343 1.00 0.00 H new ATOM 434 N THR A 31 10.425 11.193 -4.117 1.00 0.00 N ATOM 435 CA THR A 31 9.471 12.141 -4.678 1.00 0.00 C ATOM 436 C THR A 31 8.045 11.800 -4.259 1.00 0.00 C ATOM 437 O THR A 31 7.624 10.645 -4.336 1.00 0.00 O ATOM 438 CB THR A 31 9.549 12.174 -6.216 1.00 0.00 C ATOM 439 OG1 THR A 31 10.915 12.258 -6.636 1.00 0.00 O ATOM 440 CG2 THR A 31 8.768 13.355 -6.772 1.00 0.00 C ATOM 0 H THR A 31 10.366 10.253 -4.510 1.00 0.00 H new ATOM 0 HA THR A 31 9.736 13.124 -4.288 1.00 0.00 H new ATOM 0 HB THR A 31 9.108 11.254 -6.600 1.00 0.00 H new ATOM 0 HG1 THR A 31 11.199 11.393 -7.000 1.00 0.00 H new ATOM 0 HG21 THR A 31 8.838 13.358 -7.860 1.00 0.00 H new ATOM 0 HG22 THR A 31 7.722 13.272 -6.475 1.00 0.00 H new ATOM 0 HG23 THR A 31 9.184 14.283 -6.380 1.00 0.00 H new ATOM 448 N THR A 32 7.305 12.811 -3.816 1.00 0.00 N ATOM 449 CA THR A 32 5.926 12.617 -3.385 1.00 0.00 C ATOM 450 C THR A 32 4.948 13.231 -4.380 1.00 0.00 C ATOM 451 O THR A 32 4.915 14.448 -4.562 1.00 0.00 O ATOM 452 CB THR A 32 5.681 13.232 -1.994 1.00 0.00 C ATOM 453 OG1 THR A 32 5.947 14.638 -2.026 1.00 0.00 O ATOM 454 CG2 THR A 32 6.561 12.567 -0.946 1.00 0.00 C ATOM 0 H THR A 32 7.637 13.773 -3.746 1.00 0.00 H new ATOM 0 HA THR A 32 5.759 11.541 -3.333 1.00 0.00 H new ATOM 0 HB THR A 32 4.637 13.067 -1.727 1.00 0.00 H new ATOM 0 HG1 THR A 32 5.593 15.019 -2.857 1.00 0.00 H new ATOM 0 HG21 THR A 32 6.371 13.018 0.028 1.00 0.00 H new ATOM 0 HG22 THR A 32 6.334 11.502 -0.903 1.00 0.00 H new ATOM 0 HG23 THR A 32 7.609 12.705 -1.211 1.00 0.00 H new ATOM 462 N SER A 33 4.150 12.382 -5.020 1.00 0.00 N ATOM 463 CA SER A 33 3.172 12.842 -5.998 1.00 0.00 C ATOM 464 C SER A 33 1.918 11.974 -5.963 1.00 0.00 C ATOM 465 O SER A 33 1.944 10.848 -5.466 1.00 0.00 O ATOM 466 CB SER A 33 3.778 12.826 -7.403 1.00 0.00 C ATOM 467 OG SER A 33 5.045 13.460 -7.419 1.00 0.00 O ATOM 0 H SER A 33 4.162 11.372 -4.878 1.00 0.00 H new ATOM 0 HA SER A 33 2.892 13.864 -5.742 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.879 11.797 -7.747 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.107 13.330 -8.098 1.00 0.00 H new ATOM 0 HG SER A 33 5.412 13.435 -8.327 1.00 0.00 H new ATOM 473 N TRP A 34 0.823 12.505 -6.493 1.00 0.00 N ATOM 474 CA TRP A 34 -0.442 11.779 -6.523 1.00 0.00 C ATOM 475 C TRP A 34 -0.858 11.470 -7.956 1.00 0.00 C ATOM 476 O TRP A 34 -1.479 12.298 -8.625 1.00 0.00 O ATOM 477 CB TRP A 34 -1.535 12.590 -5.825 1.00 0.00 C ATOM 478 CG TRP A 34 -1.014 13.471 -4.730 1.00 0.00 C ATOM 479 CD1 TRP A 34 -0.182 14.546 -4.870 1.00 0.00 C ATOM 480 CD2 TRP A 34 -1.287 13.352 -3.330 1.00 0.00 C ATOM 481 NE1 TRP A 34 0.077 15.102 -3.640 1.00 0.00 N ATOM 482 CE2 TRP A 34 -0.590 14.389 -2.680 1.00 0.00 C ATOM 483 CE3 TRP A 34 -2.056 12.473 -2.563 1.00 0.00 C ATOM 484 CZ2 TRP A 34 -0.638 14.566 -1.299 1.00 0.00 C ATOM 485 CZ3 TRP A 34 -2.102 12.650 -1.193 1.00 0.00 C ATOM 486 CH2 TRP A 34 -1.397 13.690 -0.573 1.00 0.00 C ATOM 0 H TRP A 34 0.785 13.436 -6.908 1.00 0.00 H new ATOM 0 HA TRP A 34 -0.304 10.836 -5.993 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -2.048 13.206 -6.564 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -2.276 11.906 -5.410 1.00 0.00 H new ATOM 0 HD1 TRP A 34 0.214 14.906 -5.808 1.00 0.00 H new ATOM 0 HE1 TRP A 34 0.670 15.914 -3.470 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -2.605 11.670 -3.032 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -0.095 15.367 -0.819 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -2.691 11.975 -0.590 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -1.454 13.802 0.500 1.00 0.00 H new ATOM 497 N ILE A 35 -0.514 10.274 -8.423 1.00 0.00 N ATOM 498 CA ILE A 35 -0.855 9.856 -9.777 1.00 0.00 C ATOM 499 C ILE A 35 -0.933 8.337 -9.881 1.00 0.00 C ATOM 500 O ILE A 35 -0.772 7.627 -8.887 1.00 0.00 O ATOM 501 CB ILE A 35 0.171 10.377 -10.802 1.00 0.00 C ATOM 502 CG1 ILE A 35 1.595 10.117 -10.307 1.00 0.00 C ATOM 503 CG2 ILE A 35 -0.044 11.862 -11.058 1.00 0.00 C ATOM 504 CD1 ILE A 35 2.629 10.126 -11.412 1.00 0.00 C ATOM 0 H ILE A 35 0.000 9.578 -7.883 1.00 0.00 H new ATOM 0 HA ILE A 35 -1.832 10.284 -10.002 1.00 0.00 H new ATOM 0 HB ILE A 35 0.029 9.842 -11.741 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.858 10.874 -9.568 1.00 0.00 H new ATOM 0 HG13 ILE A 35 1.625 9.152 -9.800 1.00 0.00 H new ATOM 0 HG21 ILE A 35 0.688 12.216 -11.784 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -1.049 12.022 -11.448 1.00 0.00 H new ATOM 0 HG23 ILE A 35 0.075 12.413 -10.125 1.00 0.00 H new ATOM 0 HD11 ILE A 35 3.615 9.935 -10.989 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.390 9.351 -12.140 1.00 0.00 H new ATOM 0 HD13 ILE A 35 2.627 11.099 -11.904 1.00 0.00 H new ATOM 516 N HIS A 36 -1.178 7.843 -11.090 1.00 0.00 N ATOM 517 CA HIS A 36 -1.275 6.407 -11.324 1.00 0.00 C ATOM 518 C HIS A 36 -0.316 5.971 -12.428 1.00 0.00 C ATOM 519 O HIS A 36 -0.670 5.914 -13.605 1.00 0.00 O ATOM 520 CB HIS A 36 -2.708 6.025 -11.698 1.00 0.00 C ATOM 521 CG HIS A 36 -3.083 4.634 -11.289 1.00 0.00 C ATOM 522 ND1 HIS A 36 -2.586 3.507 -11.910 1.00 0.00 N ATOM 523 CD2 HIS A 36 -3.910 4.190 -10.314 1.00 0.00 C ATOM 524 CE1 HIS A 36 -3.093 2.431 -11.335 1.00 0.00 C ATOM 525 NE2 HIS A 36 -3.899 2.818 -10.364 1.00 0.00 N ATOM 0 H HIS A 36 -1.313 8.416 -11.923 1.00 0.00 H new ATOM 0 HA HIS A 36 -0.999 5.894 -10.403 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -3.397 6.730 -11.232 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -2.832 6.124 -12.776 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -4.474 4.801 -9.625 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -2.884 1.408 -11.612 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -4.428 2.198 -9.750 1.00 0.00 H new ATOM 533 N PRO A 37 0.929 5.655 -12.040 1.00 0.00 N ATOM 534 CA PRO A 37 1.965 5.218 -12.981 1.00 0.00 C ATOM 535 C PRO A 37 1.684 3.831 -13.549 1.00 0.00 C ATOM 536 O PRO A 37 2.481 3.291 -14.316 1.00 0.00 O ATOM 537 CB PRO A 37 3.235 5.200 -12.127 1.00 0.00 C ATOM 538 CG PRO A 37 2.751 5.002 -10.732 1.00 0.00 C ATOM 539 CD PRO A 37 1.421 5.699 -10.652 1.00 0.00 C ATOM 0 HA PRO A 37 2.029 5.873 -13.850 1.00 0.00 H new ATOM 0 HB2 PRO A 37 3.905 4.396 -12.431 1.00 0.00 H new ATOM 0 HB3 PRO A 37 3.791 6.133 -12.225 1.00 0.00 H new ATOM 0 HG2 PRO A 37 2.650 3.942 -10.501 1.00 0.00 H new ATOM 0 HG3 PRO A 37 3.454 5.420 -10.012 1.00 0.00 H new ATOM 0 HD2 PRO A 37 0.741 5.190 -9.968 1.00 0.00 H new ATOM 0 HD3 PRO A 37 1.525 6.724 -10.295 1.00 0.00 H new