USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 236 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= -1.87 K(o=-1.9,f=-12!) USER MOD Set 1.2: A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= -0.521 K(o=-0.52,f=-4!) USER MOD Single : A 14 SER OG : rot 27:sc= 0.555 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0.286 USER MOD Single : A 19 GLN : amide:sc= -0.131 X(o=-0.13,f=-0.53) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= -0.0168 USER MOD Single : A 27 THR OG1 : rot 180:sc=-0.00806 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.114 X(o=-0.11,f=-0.14) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -168:sc= 0.973 USER MOD ----------------------------------------------------------------- ATOM 66 N LEU A 8 2.507 -0.128 -4.822 1.00 0.00 N ATOM 67 CA LEU A 8 3.426 0.881 -4.306 1.00 0.00 C ATOM 68 C LEU A 8 4.625 0.229 -3.626 1.00 0.00 C ATOM 69 O LEU A 8 4.545 -0.884 -3.105 1.00 0.00 O ATOM 70 CB LEU A 8 2.702 1.800 -3.319 1.00 0.00 C ATOM 71 CG LEU A 8 1.274 2.196 -3.695 1.00 0.00 C ATOM 72 CD1 LEU A 8 0.637 3.014 -2.582 1.00 0.00 C ATOM 73 CD2 LEU A 8 1.263 2.973 -5.003 1.00 0.00 C ATOM 0 HA LEU A 8 3.787 1.473 -5.147 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.677 1.308 -2.347 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.291 2.710 -3.201 1.00 0.00 H new ATOM 0 HG LEU A 8 0.689 1.287 -3.831 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -0.379 3.287 -2.867 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.611 2.424 -1.666 1.00 0.00 H new ATOM 0 HD13 LEU A 8 1.222 3.918 -2.414 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.238 3.247 -5.255 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.864 3.876 -4.895 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.679 2.354 -5.798 1.00 0.00 H new ATOM 85 N PRO A 9 5.764 0.937 -3.627 1.00 0.00 N ATOM 86 CA PRO A 9 7.001 0.448 -3.012 1.00 0.00 C ATOM 87 C PRO A 9 6.914 0.406 -1.490 1.00 0.00 C ATOM 88 O PRO A 9 6.140 1.134 -0.868 1.00 0.00 O ATOM 89 CB PRO A 9 8.048 1.471 -3.459 1.00 0.00 C ATOM 90 CG PRO A 9 7.274 2.717 -3.720 1.00 0.00 C ATOM 91 CD PRO A 9 5.931 2.271 -4.229 1.00 0.00 C ATOM 0 HA PRO A 9 7.229 -0.575 -3.312 1.00 0.00 H new ATOM 0 HB2 PRO A 9 8.802 1.628 -2.688 1.00 0.00 H new ATOM 0 HB3 PRO A 9 8.572 1.136 -4.354 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.170 3.309 -2.811 1.00 0.00 H new ATOM 0 HG3 PRO A 9 7.780 3.345 -4.453 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.138 2.953 -3.922 1.00 0.00 H new ATOM 0 HD3 PRO A 9 5.909 2.226 -5.318 1.00 0.00 H new ATOM 99 N PRO A 10 7.727 -0.466 -0.874 1.00 0.00 N ATOM 100 CA PRO A 10 7.761 -0.623 0.583 1.00 0.00 C ATOM 101 C PRO A 10 8.368 0.588 1.283 1.00 0.00 C ATOM 102 O PRO A 10 9.584 0.675 1.449 1.00 0.00 O ATOM 103 CB PRO A 10 8.643 -1.857 0.786 1.00 0.00 C ATOM 104 CG PRO A 10 9.509 -1.907 -0.425 1.00 0.00 C ATOM 105 CD PRO A 10 8.675 -1.365 -1.553 1.00 0.00 C ATOM 0 HA PRO A 10 6.761 -0.723 1.006 1.00 0.00 H new ATOM 0 HB2 PRO A 10 9.238 -1.773 1.695 1.00 0.00 H new ATOM 0 HB3 PRO A 10 8.042 -2.762 0.881 1.00 0.00 H new ATOM 0 HG2 PRO A 10 10.411 -1.311 -0.285 1.00 0.00 H new ATOM 0 HG3 PRO A 10 9.831 -2.927 -0.633 1.00 0.00 H new ATOM 0 HD2 PRO A 10 9.284 -0.831 -2.282 1.00 0.00 H new ATOM 0 HD3 PRO A 10 8.160 -2.161 -2.090 1.00 0.00 H new ATOM 113 N GLY A 11 7.513 1.521 1.691 1.00 0.00 N ATOM 114 CA GLY A 11 7.985 2.714 2.368 1.00 0.00 C ATOM 115 C GLY A 11 7.006 3.867 2.263 1.00 0.00 C ATOM 116 O GLY A 11 7.011 4.772 3.097 1.00 0.00 O ATOM 0 H GLY A 11 6.502 1.472 1.565 1.00 0.00 H new ATOM 0 HA2 GLY A 11 8.161 2.486 3.419 1.00 0.00 H new ATOM 0 HA3 GLY A 11 8.942 3.015 1.942 1.00 0.00 H new ATOM 120 N TRP A 12 6.165 3.834 1.236 1.00 0.00 N ATOM 121 CA TRP A 12 5.176 4.885 1.024 1.00 0.00 C ATOM 122 C TRP A 12 3.870 4.556 1.739 1.00 0.00 C ATOM 123 O TRP A 12 3.423 3.409 1.736 1.00 0.00 O ATOM 124 CB TRP A 12 4.919 5.077 -0.471 1.00 0.00 C ATOM 125 CG TRP A 12 5.915 5.979 -1.134 1.00 0.00 C ATOM 126 CD1 TRP A 12 7.179 5.650 -1.535 1.00 0.00 C ATOM 127 CD2 TRP A 12 5.732 7.358 -1.472 1.00 0.00 C ATOM 128 NE1 TRP A 12 7.792 6.742 -2.101 1.00 0.00 N ATOM 129 CE2 TRP A 12 6.925 7.802 -2.075 1.00 0.00 C ATOM 130 CE3 TRP A 12 4.675 8.261 -1.326 1.00 0.00 C ATOM 131 CZ2 TRP A 12 7.088 9.108 -2.529 1.00 0.00 C ATOM 132 CZ3 TRP A 12 4.839 9.557 -1.776 1.00 0.00 C ATOM 133 CH2 TRP A 12 6.037 9.970 -2.373 1.00 0.00 C ATOM 0 H TRP A 12 6.148 3.091 0.537 1.00 0.00 H new ATOM 0 HA TRP A 12 5.572 5.812 1.439 1.00 0.00 H new ATOM 0 HB2 TRP A 12 4.936 4.105 -0.963 1.00 0.00 H new ATOM 0 HB3 TRP A 12 3.919 5.487 -0.611 1.00 0.00 H new ATOM 0 HD1 TRP A 12 7.630 4.675 -1.424 1.00 0.00 H new ATOM 0 HE1 TRP A 12 8.739 6.760 -2.479 1.00 0.00 H new ATOM 0 HE3 TRP A 12 3.747 7.951 -0.870 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 8.011 9.429 -2.988 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 4.030 10.264 -1.666 1.00 0.00 H new ATOM 0 HH2 TRP A 12 6.133 10.989 -2.717 1.00 0.00 H new ATOM 144 N GLN A 13 3.264 5.568 2.351 1.00 0.00 N ATOM 145 CA GLN A 13 2.009 5.385 3.070 1.00 0.00 C ATOM 146 C GLN A 13 0.835 5.931 2.265 1.00 0.00 C ATOM 147 O GLN A 13 0.978 6.899 1.518 1.00 0.00 O ATOM 148 CB GLN A 13 2.073 6.075 4.434 1.00 0.00 C ATOM 149 CG GLN A 13 3.147 5.513 5.351 1.00 0.00 C ATOM 150 CD GLN A 13 2.757 4.179 5.957 1.00 0.00 C ATOM 151 OE1 GLN A 13 2.285 3.282 5.259 1.00 0.00 O ATOM 152 NE2 GLN A 13 2.954 4.042 7.263 1.00 0.00 N ATOM 0 H GLN A 13 3.622 6.523 2.363 1.00 0.00 H new ATOM 0 HA GLN A 13 1.857 4.316 3.218 1.00 0.00 H new ATOM 0 HB2 GLN A 13 2.255 7.139 4.285 1.00 0.00 H new ATOM 0 HB3 GLN A 13 1.104 5.983 4.924 1.00 0.00 H new ATOM 0 HG2 GLN A 13 4.074 5.396 4.790 1.00 0.00 H new ATOM 0 HG3 GLN A 13 3.347 6.227 6.150 1.00 0.00 H new ATOM 0 HE21 GLN A 13 3.348 4.812 7.803 1.00 0.00 H new ATOM 0 HE22 GLN A 13 2.711 3.166 7.726 1.00 0.00 H new ATOM 161 N SER A 14 -0.326 5.304 2.421 1.00 0.00 N ATOM 162 CA SER A 14 -1.525 5.724 1.705 1.00 0.00 C ATOM 163 C SER A 14 -2.528 6.368 2.657 1.00 0.00 C ATOM 164 O SER A 14 -3.021 5.727 3.585 1.00 0.00 O ATOM 165 CB SER A 14 -2.169 4.529 1.000 1.00 0.00 C ATOM 166 OG SER A 14 -2.560 3.536 1.932 1.00 0.00 O ATOM 0 H SER A 14 -0.462 4.503 3.037 1.00 0.00 H new ATOM 0 HA SER A 14 -1.232 6.462 0.958 1.00 0.00 H new ATOM 0 HB2 SER A 14 -3.038 4.863 0.433 1.00 0.00 H new ATOM 0 HB3 SER A 14 -1.466 4.103 0.284 1.00 0.00 H new ATOM 0 HG SER A 14 -2.740 3.955 2.800 1.00 0.00 H new ATOM 172 N TYR A 15 -2.826 7.641 2.420 1.00 0.00 N ATOM 173 CA TYR A 15 -3.769 8.374 3.256 1.00 0.00 C ATOM 174 C TYR A 15 -5.006 8.777 2.459 1.00 0.00 C ATOM 175 O TYR A 15 -5.082 8.548 1.251 1.00 0.00 O ATOM 176 CB TYR A 15 -3.100 9.618 3.844 1.00 0.00 C ATOM 177 CG TYR A 15 -1.869 9.313 4.667 1.00 0.00 C ATOM 178 CD1 TYR A 15 -1.977 8.737 5.927 1.00 0.00 C ATOM 179 CD2 TYR A 15 -0.598 9.599 4.184 1.00 0.00 C ATOM 180 CE1 TYR A 15 -0.855 8.456 6.682 1.00 0.00 C ATOM 181 CE2 TYR A 15 0.530 9.321 4.932 1.00 0.00 C ATOM 182 CZ TYR A 15 0.396 8.750 6.181 1.00 0.00 C ATOM 183 OH TYR A 15 1.516 8.471 6.930 1.00 0.00 O ATOM 0 H TYR A 15 -2.428 8.186 1.656 1.00 0.00 H new ATOM 0 HA TYR A 15 -4.081 7.718 4.069 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -2.826 10.291 3.031 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -3.821 10.148 4.467 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -2.955 8.505 6.323 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -0.490 10.046 3.207 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -0.957 8.008 7.660 1.00 0.00 H new ATOM 0 HE2 TYR A 15 1.511 9.549 4.541 1.00 0.00 H new ATOM 0 HH TYR A 15 2.317 8.738 6.433 1.00 0.00 H new ATOM 193 N LEU A 16 -5.973 9.377 3.144 1.00 0.00 N ATOM 194 CA LEU A 16 -7.208 9.813 2.502 1.00 0.00 C ATOM 195 C LEU A 16 -7.429 11.309 2.704 1.00 0.00 C ATOM 196 O LEU A 16 -7.194 11.839 3.790 1.00 0.00 O ATOM 197 CB LEU A 16 -8.399 9.030 3.058 1.00 0.00 C ATOM 198 CG LEU A 16 -8.473 7.554 2.667 1.00 0.00 C ATOM 199 CD1 LEU A 16 -9.677 6.890 3.316 1.00 0.00 C ATOM 200 CD2 LEU A 16 -8.531 7.405 1.153 1.00 0.00 C ATOM 0 H LEU A 16 -5.926 9.573 4.144 1.00 0.00 H new ATOM 0 HA LEU A 16 -7.120 9.619 1.433 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -8.376 9.096 4.146 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -9.316 9.519 2.728 1.00 0.00 H new ATOM 0 HG LEU A 16 -7.572 7.057 3.027 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -9.713 5.840 3.026 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -9.593 6.965 4.400 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -10.589 7.389 2.987 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -8.583 6.348 0.893 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -9.414 7.917 0.771 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -7.637 7.844 0.710 1.00 0.00 H new ATOM 212 N SER A 17 -7.883 11.982 1.653 1.00 0.00 N ATOM 213 CA SER A 17 -8.135 13.417 1.714 1.00 0.00 C ATOM 214 C SER A 17 -9.282 13.727 2.671 1.00 0.00 C ATOM 215 O SER A 17 -10.116 12.875 2.978 1.00 0.00 O ATOM 216 CB SER A 17 -8.456 13.961 0.321 1.00 0.00 C ATOM 217 OG SER A 17 -9.851 13.929 0.070 1.00 0.00 O ATOM 0 H SER A 17 -8.084 11.557 0.748 1.00 0.00 H new ATOM 0 HA SER A 17 -7.233 13.903 2.086 1.00 0.00 H new ATOM 0 HB2 SER A 17 -8.091 14.984 0.234 1.00 0.00 H new ATOM 0 HB3 SER A 17 -7.934 13.371 -0.432 1.00 0.00 H new ATOM 0 HG SER A 17 -10.030 14.283 -0.826 1.00 0.00 H new ATOM 223 N PRO A 18 -9.327 14.978 3.154 1.00 0.00 N ATOM 224 CA PRO A 18 -10.368 15.431 4.082 1.00 0.00 C ATOM 225 C PRO A 18 -11.735 15.535 3.415 1.00 0.00 C ATOM 226 O PRO A 18 -12.685 16.048 4.005 1.00 0.00 O ATOM 227 CB PRO A 18 -9.878 16.815 4.516 1.00 0.00 C ATOM 228 CG PRO A 18 -9.015 17.280 3.394 1.00 0.00 C ATOM 229 CD PRO A 18 -8.367 16.046 2.831 1.00 0.00 C ATOM 0 HA PRO A 18 -10.508 14.734 4.909 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -10.712 17.496 4.682 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -9.319 16.762 5.450 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -9.605 17.792 2.634 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -8.265 17.988 3.746 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -8.207 16.131 1.756 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -7.393 15.861 3.284 1.00 0.00 H new ATOM 237 N GLN A 19 -11.826 15.044 2.183 1.00 0.00 N ATOM 238 CA GLN A 19 -13.078 15.082 1.437 1.00 0.00 C ATOM 239 C GLN A 19 -13.559 13.673 1.108 1.00 0.00 C ATOM 240 O GLN A 19 -14.757 13.433 0.965 1.00 0.00 O ATOM 241 CB GLN A 19 -12.903 15.888 0.148 1.00 0.00 C ATOM 242 CG GLN A 19 -13.112 17.382 0.331 1.00 0.00 C ATOM 243 CD GLN A 19 -11.845 18.103 0.746 1.00 0.00 C ATOM 244 OE1 GLN A 19 -11.785 18.711 1.815 1.00 0.00 O ATOM 245 NE2 GLN A 19 -10.823 18.038 -0.099 1.00 0.00 N ATOM 0 H GLN A 19 -11.048 14.616 1.681 1.00 0.00 H new ATOM 0 HA GLN A 19 -13.829 15.566 2.061 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -11.901 15.715 -0.245 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -13.606 15.520 -0.599 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -13.480 17.810 -0.601 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -13.883 17.547 1.084 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -10.917 17.523 -0.974 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -9.944 18.503 0.127 1.00 0.00 H new ATOM 254 N GLY A 20 -12.616 12.743 0.990 1.00 0.00 N ATOM 255 CA GLY A 20 -12.964 11.369 0.678 1.00 0.00 C ATOM 256 C GLY A 20 -12.004 10.737 -0.310 1.00 0.00 C ATOM 257 O GLY A 20 -11.865 9.515 -0.356 1.00 0.00 O ATOM 0 H GLY A 20 -11.617 12.917 1.105 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -12.973 10.782 1.597 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -13.974 11.337 0.269 1.00 0.00 H new ATOM 261 N ARG A 21 -11.341 11.572 -1.105 1.00 0.00 N ATOM 262 CA ARG A 21 -10.391 11.087 -2.099 1.00 0.00 C ATOM 263 C ARG A 21 -9.235 10.348 -1.432 1.00 0.00 C ATOM 264 O ARG A 21 -9.026 10.463 -0.224 1.00 0.00 O ATOM 265 CB ARG A 21 -9.853 12.253 -2.931 1.00 0.00 C ATOM 266 CG ARG A 21 -9.489 11.867 -4.355 1.00 0.00 C ATOM 267 CD ARG A 21 -10.727 11.541 -5.177 1.00 0.00 C ATOM 268 NE ARG A 21 -10.432 10.613 -6.266 1.00 0.00 N ATOM 269 CZ ARG A 21 -11.180 10.500 -7.357 1.00 0.00 C ATOM 270 NH1 ARG A 21 -12.262 11.253 -7.505 1.00 0.00 N ATOM 271 NH2 ARG A 21 -10.847 9.632 -8.304 1.00 0.00 N ATOM 0 H ARG A 21 -11.444 12.586 -1.080 1.00 0.00 H new ATOM 0 HA ARG A 21 -10.913 10.391 -2.755 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -10.601 13.045 -2.958 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -8.972 12.664 -2.438 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -8.943 12.684 -4.826 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -8.823 11.004 -4.340 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -11.489 11.109 -4.529 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -11.142 12.461 -5.587 1.00 0.00 H new ATOM 0 HE ARG A 21 -9.606 10.020 -6.184 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -12.521 11.921 -6.779 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -12.835 11.164 -8.344 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -10.016 9.051 -8.194 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -11.422 9.546 -9.142 1.00 0.00 H new ATOM 285 N ARG A 22 -8.489 9.588 -2.226 1.00 0.00 N ATOM 286 CA ARG A 22 -7.355 8.828 -1.713 1.00 0.00 C ATOM 287 C ARG A 22 -6.057 9.269 -2.383 1.00 0.00 C ATOM 288 O ARG A 22 -5.965 9.317 -3.610 1.00 0.00 O ATOM 289 CB ARG A 22 -7.574 7.331 -1.936 1.00 0.00 C ATOM 290 CG ARG A 22 -6.410 6.469 -1.476 1.00 0.00 C ATOM 291 CD ARG A 22 -6.522 5.050 -2.010 1.00 0.00 C ATOM 292 NE ARG A 22 -7.692 4.356 -1.477 1.00 0.00 N ATOM 293 CZ ARG A 22 -8.247 3.299 -2.059 1.00 0.00 C ATOM 294 NH1 ARG A 22 -7.742 2.816 -3.186 1.00 0.00 N ATOM 295 NH2 ARG A 22 -9.310 2.722 -1.513 1.00 0.00 N ATOM 0 H ARG A 22 -8.649 9.482 -3.228 1.00 0.00 H new ATOM 0 HA ARG A 22 -7.275 9.021 -0.643 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -8.475 7.022 -1.407 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -7.750 7.152 -2.997 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -5.473 6.912 -1.812 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -6.380 6.448 -0.387 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -6.580 5.076 -3.098 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -5.621 4.493 -1.752 1.00 0.00 H new ATOM 0 HE ARG A 22 -8.105 4.702 -0.611 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -6.925 3.256 -3.609 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -8.171 2.004 -3.630 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -9.701 3.090 -0.646 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -9.736 1.910 -1.960 1.00 0.00 H new ATOM 309 N TYR A 23 -5.057 9.589 -1.569 1.00 0.00 N ATOM 310 CA TYR A 23 -3.765 10.029 -2.083 1.00 0.00 C ATOM 311 C TYR A 23 -2.623 9.438 -1.261 1.00 0.00 C ATOM 312 O TYR A 23 -2.842 8.872 -0.190 1.00 0.00 O ATOM 313 CB TYR A 23 -3.680 11.556 -2.071 1.00 0.00 C ATOM 314 CG TYR A 23 -3.586 12.146 -0.682 1.00 0.00 C ATOM 315 CD1 TYR A 23 -4.626 12.001 0.228 1.00 0.00 C ATOM 316 CD2 TYR A 23 -2.458 12.850 -0.280 1.00 0.00 C ATOM 317 CE1 TYR A 23 -4.545 12.539 1.498 1.00 0.00 C ATOM 318 CE2 TYR A 23 -2.368 13.391 0.988 1.00 0.00 C ATOM 319 CZ TYR A 23 -3.414 13.233 1.873 1.00 0.00 C ATOM 320 OH TYR A 23 -3.328 13.771 3.137 1.00 0.00 O ATOM 0 H TYR A 23 -5.116 9.552 -0.551 1.00 0.00 H new ATOM 0 HA TYR A 23 -3.671 9.675 -3.110 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -2.810 11.868 -2.649 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -4.558 11.964 -2.572 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -5.513 11.458 -0.063 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.637 12.977 -0.971 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -5.363 12.417 2.193 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -1.483 13.935 1.285 1.00 0.00 H new ATOM 0 HH TYR A 23 -2.467 14.227 3.241 1.00 0.00 H new ATOM 330 N TYR A 24 -1.404 9.576 -1.770 1.00 0.00 N ATOM 331 CA TYR A 24 -0.226 9.056 -1.086 1.00 0.00 C ATOM 332 C TYR A 24 0.653 10.192 -0.574 1.00 0.00 C ATOM 333 O TYR A 24 0.648 11.294 -1.125 1.00 0.00 O ATOM 334 CB TYR A 24 0.579 8.156 -2.025 1.00 0.00 C ATOM 335 CG TYR A 24 -0.254 7.094 -2.708 1.00 0.00 C ATOM 336 CD1 TYR A 24 -1.353 6.530 -2.072 1.00 0.00 C ATOM 337 CD2 TYR A 24 0.060 6.655 -3.988 1.00 0.00 C ATOM 338 CE1 TYR A 24 -2.116 5.560 -2.692 1.00 0.00 C ATOM 339 CE2 TYR A 24 -0.699 5.686 -4.616 1.00 0.00 C ATOM 340 CZ TYR A 24 -1.786 5.142 -3.964 1.00 0.00 C ATOM 341 OH TYR A 24 -2.543 4.175 -4.586 1.00 0.00 O ATOM 0 H TYR A 24 -1.206 10.044 -2.654 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.563 8.469 -0.232 1.00 0.00 H new ATOM 0 HB2 TYR A 24 1.059 8.774 -2.784 1.00 0.00 H new ATOM 0 HB3 TYR A 24 1.375 7.673 -1.458 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -1.615 6.856 -1.076 1.00 0.00 H new ATOM 0 HD2 TYR A 24 0.911 7.078 -4.501 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -2.967 5.131 -2.183 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -0.443 5.356 -5.612 1.00 0.00 H new ATOM 0 HH TYR A 24 -2.177 3.996 -5.477 1.00 0.00 H new ATOM 351 N VAL A 25 1.410 9.917 0.483 1.00 0.00 N ATOM 352 CA VAL A 25 2.297 10.914 1.069 1.00 0.00 C ATOM 353 C VAL A 25 3.548 10.264 1.650 1.00 0.00 C ATOM 354 O VAL A 25 3.463 9.300 2.410 1.00 0.00 O ATOM 355 CB VAL A 25 1.587 11.715 2.177 1.00 0.00 C ATOM 356 CG1 VAL A 25 2.559 12.670 2.852 1.00 0.00 C ATOM 357 CG2 VAL A 25 0.395 12.468 1.608 1.00 0.00 C ATOM 0 H VAL A 25 1.427 9.011 0.951 1.00 0.00 H new ATOM 0 HA VAL A 25 2.583 11.593 0.266 1.00 0.00 H new ATOM 0 HB VAL A 25 1.221 11.016 2.929 1.00 0.00 H new ATOM 0 HG11 VAL A 25 2.039 13.227 3.632 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.378 12.103 3.295 1.00 0.00 H new ATOM 0 HG13 VAL A 25 2.958 13.366 2.114 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -0.095 13.028 2.404 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.735 13.157 0.835 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.311 11.759 1.176 1.00 0.00 H new ATOM 367 N ASN A 26 4.709 10.798 1.286 1.00 0.00 N ATOM 368 CA ASN A 26 5.979 10.269 1.771 1.00 0.00 C ATOM 369 C ASN A 26 6.301 10.815 3.158 1.00 0.00 C ATOM 370 O ASN A 26 5.944 11.946 3.492 1.00 0.00 O ATOM 371 CB ASN A 26 7.106 10.620 0.798 1.00 0.00 C ATOM 372 CG ASN A 26 8.431 10.001 1.200 1.00 0.00 C ATOM 373 OD1 ASN A 26 8.959 10.282 2.276 1.00 0.00 O ATOM 374 ND2 ASN A 26 8.975 9.154 0.334 1.00 0.00 N ATOM 0 H ASN A 26 4.797 11.596 0.657 1.00 0.00 H new ATOM 0 HA ASN A 26 5.891 9.185 1.838 1.00 0.00 H new ATOM 0 HB2 ASN A 26 6.838 10.280 -0.202 1.00 0.00 H new ATOM 0 HB3 ASN A 26 7.215 11.703 0.748 1.00 0.00 H new ATOM 0 HD21 ASN A 26 9.866 8.707 0.549 1.00 0.00 H new ATOM 0 HD22 ASN A 26 8.502 8.951 -0.546 1.00 0.00 H new ATOM 381 N THR A 27 6.980 10.005 3.964 1.00 0.00 N ATOM 382 CA THR A 27 7.351 10.405 5.316 1.00 0.00 C ATOM 383 C THR A 27 8.782 10.927 5.362 1.00 0.00 C ATOM 384 O THR A 27 9.046 12.003 5.898 1.00 0.00 O ATOM 385 CB THR A 27 7.211 9.234 6.307 1.00 0.00 C ATOM 386 OG1 THR A 27 7.913 8.088 5.813 1.00 0.00 O ATOM 387 CG2 THR A 27 5.747 8.883 6.527 1.00 0.00 C ATOM 0 H THR A 27 7.285 9.067 3.704 1.00 0.00 H new ATOM 0 HA THR A 27 6.667 11.202 5.608 1.00 0.00 H new ATOM 0 HB THR A 27 7.642 9.540 7.260 1.00 0.00 H new ATOM 0 HG1 THR A 27 7.821 7.348 6.449 1.00 0.00 H new ATOM 0 HG21 THR A 27 5.673 8.054 7.230 1.00 0.00 H new ATOM 0 HG22 THR A 27 5.222 9.749 6.931 1.00 0.00 H new ATOM 0 HG23 THR A 27 5.295 8.595 5.578 1.00 0.00 H new ATOM 395 N THR A 28 9.706 10.157 4.795 1.00 0.00 N ATOM 396 CA THR A 28 11.112 10.541 4.771 1.00 0.00 C ATOM 397 C THR A 28 11.306 11.874 4.058 1.00 0.00 C ATOM 398 O THR A 28 11.689 12.870 4.672 1.00 0.00 O ATOM 399 CB THR A 28 11.976 9.470 4.079 1.00 0.00 C ATOM 400 OG1 THR A 28 11.742 8.190 4.677 1.00 0.00 O ATOM 401 CG2 THR A 28 13.453 9.820 4.177 1.00 0.00 C ATOM 0 H THR A 28 9.505 9.263 4.346 1.00 0.00 H new ATOM 0 HA THR A 28 11.430 10.638 5.809 1.00 0.00 H new ATOM 0 HB THR A 28 11.697 9.434 3.026 1.00 0.00 H new ATOM 0 HG1 THR A 28 12.294 7.514 4.230 1.00 0.00 H new ATOM 0 HG21 THR A 28 14.043 9.049 3.681 1.00 0.00 H new ATOM 0 HG22 THR A 28 13.632 10.781 3.694 1.00 0.00 H new ATOM 0 HG23 THR A 28 13.744 9.881 5.226 1.00 0.00 H new ATOM 409 N THR A 29 11.038 11.887 2.755 1.00 0.00 N ATOM 410 CA THR A 29 11.184 13.098 1.957 1.00 0.00 C ATOM 411 C THR A 29 10.164 14.154 2.369 1.00 0.00 C ATOM 412 O THR A 29 10.441 15.351 2.318 1.00 0.00 O ATOM 413 CB THR A 29 11.022 12.803 0.454 1.00 0.00 C ATOM 414 OG1 THR A 29 9.633 12.708 0.120 1.00 0.00 O ATOM 415 CG2 THR A 29 11.729 11.510 0.077 1.00 0.00 C ATOM 0 H THR A 29 10.719 11.072 2.231 1.00 0.00 H new ATOM 0 HA THR A 29 12.190 13.477 2.139 1.00 0.00 H new ATOM 0 HB THR A 29 11.474 13.622 -0.105 1.00 0.00 H new ATOM 0 HG1 THR A 29 9.539 12.522 -0.838 1.00 0.00 H new ATOM 0 HG21 THR A 29 11.601 11.323 -0.989 1.00 0.00 H new ATOM 0 HG22 THR A 29 12.791 11.596 0.305 1.00 0.00 H new ATOM 0 HG23 THR A 29 11.302 10.683 0.645 1.00 0.00 H new ATOM 423 N ASN A 30 8.983 13.701 2.779 1.00 0.00 N ATOM 424 CA ASN A 30 7.921 14.608 3.200 1.00 0.00 C ATOM 425 C ASN A 30 7.289 15.301 1.997 1.00 0.00 C ATOM 426 O ASN A 30 7.035 16.505 2.025 1.00 0.00 O ATOM 427 CB ASN A 30 8.470 15.652 4.174 1.00 0.00 C ATOM 428 CG ASN A 30 7.374 16.333 4.970 1.00 0.00 C ATOM 429 OD1 ASN A 30 6.593 15.677 5.659 1.00 0.00 O ATOM 430 ND2 ASN A 30 7.311 17.657 4.877 1.00 0.00 N ATOM 0 H ASN A 30 8.738 12.712 2.829 1.00 0.00 H new ATOM 0 HA ASN A 30 7.153 14.020 3.703 1.00 0.00 H new ATOM 0 HB2 ASN A 30 9.169 15.173 4.860 1.00 0.00 H new ATOM 0 HB3 ASN A 30 9.032 16.403 3.619 1.00 0.00 H new ATOM 0 HD21 ASN A 30 6.594 18.171 5.389 1.00 0.00 H new ATOM 0 HD22 ASN A 30 7.980 18.160 4.293 1.00 0.00 H new ATOM 437 N GLU A 31 7.038 14.533 0.942 1.00 0.00 N ATOM 438 CA GLU A 31 6.436 15.074 -0.271 1.00 0.00 C ATOM 439 C GLU A 31 5.003 14.575 -0.436 1.00 0.00 C ATOM 440 O GLU A 31 4.659 13.480 0.010 1.00 0.00 O ATOM 441 CB GLU A 31 7.267 14.686 -1.496 1.00 0.00 C ATOM 442 CG GLU A 31 8.343 15.700 -1.847 1.00 0.00 C ATOM 443 CD GLU A 31 7.775 16.968 -2.453 1.00 0.00 C ATOM 444 OE1 GLU A 31 6.725 17.438 -1.967 1.00 0.00 O ATOM 445 OE2 GLU A 31 8.379 17.491 -3.413 1.00 0.00 O ATOM 0 H GLU A 31 7.242 13.534 0.903 1.00 0.00 H new ATOM 0 HA GLU A 31 6.417 16.160 -0.183 1.00 0.00 H new ATOM 0 HB2 GLU A 31 7.736 13.719 -1.315 1.00 0.00 H new ATOM 0 HB3 GLU A 31 6.603 14.563 -2.351 1.00 0.00 H new ATOM 0 HG2 GLU A 31 8.906 15.952 -0.948 1.00 0.00 H new ATOM 0 HG3 GLU A 31 9.046 15.250 -2.548 1.00 0.00 H new ATOM 452 N THR A 32 4.171 15.387 -1.081 1.00 0.00 N ATOM 453 CA THR A 32 2.776 15.031 -1.304 1.00 0.00 C ATOM 454 C THR A 32 2.533 14.644 -2.758 1.00 0.00 C ATOM 455 O THR A 32 3.027 15.299 -3.677 1.00 0.00 O ATOM 456 CB THR A 32 1.833 16.190 -0.928 1.00 0.00 C ATOM 457 OG1 THR A 32 2.196 16.721 0.351 1.00 0.00 O ATOM 458 CG2 THR A 32 0.386 15.722 -0.897 1.00 0.00 C ATOM 0 H THR A 32 4.440 16.296 -1.458 1.00 0.00 H new ATOM 0 HA THR A 32 2.562 14.176 -0.663 1.00 0.00 H new ATOM 0 HB THR A 32 1.930 16.969 -1.685 1.00 0.00 H new ATOM 0 HG1 THR A 32 1.593 17.458 0.582 1.00 0.00 H new ATOM 0 HG21 THR A 32 -0.261 16.557 -0.629 1.00 0.00 H new ATOM 0 HG22 THR A 32 0.104 15.345 -1.880 1.00 0.00 H new ATOM 0 HG23 THR A 32 0.276 14.927 -0.159 1.00 0.00 H new ATOM 466 N THR A 33 1.767 13.577 -2.962 1.00 0.00 N ATOM 467 CA THR A 33 1.459 13.103 -4.306 1.00 0.00 C ATOM 468 C THR A 33 0.008 12.647 -4.408 1.00 0.00 C ATOM 469 O THR A 33 -0.722 12.639 -3.417 1.00 0.00 O ATOM 470 CB THR A 33 2.381 11.939 -4.716 1.00 0.00 C ATOM 471 OG1 THR A 33 2.446 11.845 -6.143 1.00 0.00 O ATOM 472 CG2 THR A 33 1.881 10.623 -4.138 1.00 0.00 C ATOM 0 H THR A 33 1.348 13.025 -2.214 1.00 0.00 H new ATOM 0 HA THR A 33 1.622 13.942 -4.983 1.00 0.00 H new ATOM 0 HB THR A 33 3.377 12.136 -4.320 1.00 0.00 H new ATOM 0 HG1 THR A 33 2.874 11.001 -6.396 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.548 9.816 -4.441 1.00 0.00 H new ATOM 0 HG22 THR A 33 1.861 10.688 -3.050 1.00 0.00 H new ATOM 0 HG23 THR A 33 0.876 10.421 -4.508 1.00 0.00 H new ATOM 480 N TRP A 34 -0.404 12.267 -5.612 1.00 0.00 N ATOM 481 CA TRP A 34 -1.769 11.809 -5.843 1.00 0.00 C ATOM 482 C TRP A 34 -1.784 10.360 -6.319 1.00 0.00 C ATOM 483 O TRP A 34 -1.445 10.071 -7.465 1.00 0.00 O ATOM 484 CB TRP A 34 -2.462 12.703 -6.873 1.00 0.00 C ATOM 485 CG TRP A 34 -2.932 14.008 -6.305 1.00 0.00 C ATOM 486 CD1 TRP A 34 -2.392 15.242 -6.530 1.00 0.00 C ATOM 487 CD2 TRP A 34 -4.037 14.207 -5.416 1.00 0.00 C ATOM 488 NE1 TRP A 34 -3.095 16.197 -5.835 1.00 0.00 N ATOM 489 CE2 TRP A 34 -4.109 15.588 -5.145 1.00 0.00 C ATOM 490 CE3 TRP A 34 -4.973 13.355 -4.826 1.00 0.00 C ATOM 491 CZ2 TRP A 34 -5.080 16.131 -4.307 1.00 0.00 C ATOM 492 CZ3 TRP A 34 -5.936 13.896 -3.994 1.00 0.00 C ATOM 493 CH2 TRP A 34 -5.984 15.273 -3.742 1.00 0.00 C ATOM 0 H TRP A 34 0.187 12.267 -6.443 1.00 0.00 H new ATOM 0 HA TRP A 34 -2.310 11.868 -4.898 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -1.774 12.899 -7.695 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -3.315 12.169 -7.292 1.00 0.00 H new ATOM 0 HD1 TRP A 34 -1.538 15.439 -7.161 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -2.894 17.197 -5.833 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -4.945 12.292 -5.016 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -5.118 17.192 -4.110 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -6.663 13.246 -3.531 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -6.750 15.665 -3.089 1.00 0.00 H new ATOM 504 N GLU A 35 -2.179 9.454 -5.430 1.00 0.00 N ATOM 505 CA GLU A 35 -2.237 8.035 -5.760 1.00 0.00 C ATOM 506 C GLU A 35 -1.055 7.632 -6.637 1.00 0.00 C ATOM 507 O GLU A 35 -1.208 6.871 -7.592 1.00 0.00 O ATOM 508 CB GLU A 35 -3.550 7.708 -6.475 1.00 0.00 C ATOM 509 CG GLU A 35 -3.999 6.268 -6.294 1.00 0.00 C ATOM 510 CD GLU A 35 -5.242 5.939 -7.098 1.00 0.00 C ATOM 511 OE1 GLU A 35 -5.272 6.267 -8.303 1.00 0.00 O ATOM 512 OE2 GLU A 35 -6.184 5.354 -6.524 1.00 0.00 O ATOM 0 H GLU A 35 -2.463 9.677 -4.476 1.00 0.00 H new ATOM 0 HA GLU A 35 -2.187 7.470 -4.829 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -4.331 8.372 -6.105 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -3.435 7.913 -7.539 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -3.191 5.599 -6.591 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -4.194 6.082 -5.238 1.00 0.00 H new ATOM 519 N ARG A 36 0.124 8.148 -6.304 1.00 0.00 N ATOM 520 CA ARG A 36 1.332 7.844 -7.061 1.00 0.00 C ATOM 521 C ARG A 36 2.577 8.290 -6.300 1.00 0.00 C ATOM 522 O ARG A 36 2.896 9.476 -6.221 1.00 0.00 O ATOM 523 CB ARG A 36 1.287 8.526 -8.430 1.00 0.00 C ATOM 524 CG ARG A 36 0.368 7.836 -9.424 1.00 0.00 C ATOM 525 CD ARG A 36 0.872 7.992 -10.850 1.00 0.00 C ATOM 526 NE ARG A 36 0.622 9.332 -11.376 1.00 0.00 N ATOM 527 CZ ARG A 36 -0.591 9.803 -11.640 1.00 0.00 C ATOM 528 NH1 ARG A 36 -1.660 9.047 -11.430 1.00 0.00 N ATOM 529 NH2 ARG A 36 -0.737 11.033 -12.117 1.00 0.00 N ATOM 0 H ARG A 36 0.268 8.778 -5.515 1.00 0.00 H new ATOM 0 HA ARG A 36 1.380 6.764 -7.202 1.00 0.00 H new ATOM 0 HB2 ARG A 36 0.960 9.558 -8.302 1.00 0.00 H new ATOM 0 HB3 ARG A 36 2.295 8.560 -8.843 1.00 0.00 H new ATOM 0 HG2 ARG A 36 0.293 6.777 -9.177 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -0.636 8.254 -9.344 1.00 0.00 H new ATOM 0 HD2 ARG A 36 1.942 7.784 -10.881 1.00 0.00 H new ATOM 0 HD3 ARG A 36 0.385 7.255 -11.489 1.00 0.00 H new ATOM 0 HE ARG A 36 1.423 9.939 -11.550 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -1.552 8.101 -11.065 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -2.591 9.412 -11.634 1.00 0.00 H new ATOM 0 HH21 ARG A 36 0.083 11.617 -12.281 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -1.669 11.394 -12.320 1.00 0.00 H new ATOM 543 N PRO A 37 3.299 7.316 -5.724 1.00 0.00 N ATOM 544 CA PRO A 37 4.520 7.584 -4.958 1.00 0.00 C ATOM 545 C PRO A 37 5.671 8.046 -5.846 1.00 0.00 C ATOM 546 O PRO A 37 5.466 8.416 -7.002 1.00 0.00 O ATOM 547 CB PRO A 37 4.845 6.229 -4.325 1.00 0.00 C ATOM 548 CG PRO A 37 4.217 5.226 -5.231 1.00 0.00 C ATOM 549 CD PRO A 37 2.978 5.880 -5.776 1.00 0.00 C ATOM 0 HA PRO A 37 4.379 8.386 -4.234 1.00 0.00 H new ATOM 0 HB2 PRO A 37 5.921 6.075 -4.250 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.442 6.157 -3.315 1.00 0.00 H new ATOM 0 HG2 PRO A 37 4.897 4.947 -6.036 1.00 0.00 H new ATOM 0 HG3 PRO A 37 3.971 4.312 -4.691 1.00 0.00 H new ATOM 0 HD2 PRO A 37 2.765 5.552 -6.794 1.00 0.00 H new ATOM 0 HD3 PRO A 37 2.101 5.642 -5.175 1.00 0.00 H new