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 13 GLN : amide:sc= -2.97! K(o=-5.9!,f=-3.2) USER MOD Set 1.2: A 15 TYR OH : rot -15:sc= -2.95! USER MOD Single : A 14 SER OG : rot 180:sc= -0.0165 USER MOD Single : A 17 SER OG : rot 128:sc= -2.05 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -1.98! C(o=-2!,f=-13!) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.0319 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.0534 K(o=-0.053,f=-1.7) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -177:sc= 1.08 USER MOD ----------------------------------------------------------------- ATOM 66 N LEU A 8 2.301 -0.012 -4.519 1.00 0.00 N ATOM 67 CA LEU A 8 3.278 0.967 -4.055 1.00 0.00 C ATOM 68 C LEU A 8 4.476 0.277 -3.410 1.00 0.00 C ATOM 69 O LEU A 8 4.373 -0.827 -2.874 1.00 0.00 O ATOM 70 CB LEU A 8 2.631 1.929 -3.057 1.00 0.00 C ATOM 71 CG LEU A 8 1.178 2.314 -3.341 1.00 0.00 C ATOM 72 CD1 LEU A 8 0.669 3.287 -2.289 1.00 0.00 C ATOM 73 CD2 LEU A 8 1.048 2.914 -4.733 1.00 0.00 C ATOM 0 HA LEU A 8 3.629 1.531 -4.919 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.679 1.479 -2.065 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.227 2.841 -3.023 1.00 0.00 H new ATOM 0 HG LEU A 8 0.568 1.412 -3.298 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -0.366 3.550 -2.507 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.726 2.821 -1.305 1.00 0.00 H new ATOM 0 HD13 LEU A 8 1.282 4.188 -2.300 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.008 3.182 -4.918 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.671 3.806 -4.804 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.372 2.185 -5.475 1.00 0.00 H new ATOM 85 N PRO A 9 5.640 0.942 -3.459 1.00 0.00 N ATOM 86 CA PRO A 9 6.879 0.413 -2.883 1.00 0.00 C ATOM 87 C PRO A 9 6.845 0.389 -1.358 1.00 0.00 C ATOM 88 O PRO A 9 6.082 1.114 -0.719 1.00 0.00 O ATOM 89 CB PRO A 9 7.947 1.391 -3.378 1.00 0.00 C ATOM 90 CG PRO A 9 7.211 2.662 -3.626 1.00 0.00 C ATOM 91 CD PRO A 9 5.835 2.262 -4.082 1.00 0.00 C ATOM 0 HA PRO A 9 7.058 -0.620 -3.180 1.00 0.00 H new ATOM 0 HB2 PRO A 9 8.733 1.527 -2.636 1.00 0.00 H new ATOM 0 HB3 PRO A 9 8.426 1.027 -4.287 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.161 3.267 -2.721 1.00 0.00 H new ATOM 0 HG3 PRO A 9 7.714 3.263 -4.384 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.080 2.976 -3.755 1.00 0.00 H new ATOM 0 HD3 PRO A 9 5.772 2.207 -5.169 1.00 0.00 H new ATOM 99 N PRO A 10 7.690 -0.463 -0.760 1.00 0.00 N ATOM 100 CA PRO A 10 7.777 -0.600 0.697 1.00 0.00 C ATOM 101 C PRO A 10 8.390 0.628 1.360 1.00 0.00 C ATOM 102 O PRO A 10 9.609 0.732 1.490 1.00 0.00 O ATOM 103 CB PRO A 10 8.683 -1.819 0.885 1.00 0.00 C ATOM 104 CG PRO A 10 9.508 -1.873 -0.354 1.00 0.00 C ATOM 105 CD PRO A 10 8.628 -1.357 -1.459 1.00 0.00 C ATOM 0 HA PRO A 10 6.794 -0.708 1.156 1.00 0.00 H new ATOM 0 HB2 PRO A 10 9.308 -1.715 1.772 1.00 0.00 H new ATOM 0 HB3 PRO A 10 8.099 -2.731 1.012 1.00 0.00 H new ATOM 0 HG2 PRO A 10 10.405 -1.263 -0.252 1.00 0.00 H new ATOM 0 HG3 PRO A 10 9.837 -2.892 -0.560 1.00 0.00 H new ATOM 0 HD2 PRO A 10 9.204 -0.823 -2.215 1.00 0.00 H new ATOM 0 HD3 PRO A 10 8.107 -2.167 -1.969 1.00 0.00 H new ATOM 113 N GLY A 11 7.537 1.558 1.779 1.00 0.00 N ATOM 114 CA GLY A 11 8.014 2.767 2.424 1.00 0.00 C ATOM 115 C GLY A 11 7.025 3.910 2.318 1.00 0.00 C ATOM 116 O GLY A 11 6.939 4.751 3.213 1.00 0.00 O ATOM 0 H GLY A 11 6.523 1.495 1.683 1.00 0.00 H new ATOM 0 HA2 GLY A 11 8.213 2.560 3.475 1.00 0.00 H new ATOM 0 HA3 GLY A 11 8.960 3.066 1.973 1.00 0.00 H new ATOM 120 N TRP A 12 6.278 3.944 1.220 1.00 0.00 N ATOM 121 CA TRP A 12 5.291 4.995 0.999 1.00 0.00 C ATOM 122 C TRP A 12 3.998 4.692 1.748 1.00 0.00 C ATOM 123 O TRP A 12 3.539 3.551 1.774 1.00 0.00 O ATOM 124 CB TRP A 12 5.006 5.149 -0.495 1.00 0.00 C ATOM 125 CG TRP A 12 6.024 5.986 -1.211 1.00 0.00 C ATOM 126 CD1 TRP A 12 7.287 5.611 -1.569 1.00 0.00 C ATOM 127 CD2 TRP A 12 5.864 7.338 -1.653 1.00 0.00 C ATOM 128 NE1 TRP A 12 7.922 6.649 -2.207 1.00 0.00 N ATOM 129 CE2 TRP A 12 7.070 7.719 -2.272 1.00 0.00 C ATOM 130 CE3 TRP A 12 4.818 8.263 -1.588 1.00 0.00 C ATOM 131 CZ2 TRP A 12 7.257 8.985 -2.820 1.00 0.00 C ATOM 132 CZ3 TRP A 12 5.006 9.519 -2.132 1.00 0.00 C ATOM 133 CH2 TRP A 12 6.217 9.871 -2.742 1.00 0.00 C ATOM 0 H TRP A 12 6.337 3.256 0.469 1.00 0.00 H new ATOM 0 HA TRP A 12 5.700 5.930 1.381 1.00 0.00 H new ATOM 0 HB2 TRP A 12 4.970 4.161 -0.954 1.00 0.00 H new ATOM 0 HB3 TRP A 12 4.021 5.597 -0.625 1.00 0.00 H new ATOM 0 HD1 TRP A 12 7.723 4.641 -1.379 1.00 0.00 H new ATOM 0 HE1 TRP A 12 8.874 6.626 -2.573 1.00 0.00 H new ATOM 0 HE3 TRP A 12 3.880 8.001 -1.121 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 8.190 9.258 -3.290 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 4.205 10.242 -2.086 1.00 0.00 H new ATOM 0 HH2 TRP A 12 6.332 10.861 -3.159 1.00 0.00 H new ATOM 144 N GLN A 13 3.415 5.722 2.354 1.00 0.00 N ATOM 145 CA GLN A 13 2.174 5.564 3.103 1.00 0.00 C ATOM 146 C GLN A 13 0.985 6.083 2.302 1.00 0.00 C ATOM 147 O GLN A 13 1.108 7.042 1.540 1.00 0.00 O ATOM 148 CB GLN A 13 2.264 6.300 4.441 1.00 0.00 C ATOM 149 CG GLN A 13 3.237 5.665 5.421 1.00 0.00 C ATOM 150 CD GLN A 13 2.823 5.863 6.866 1.00 0.00 C ATOM 151 OE1 GLN A 13 2.032 5.091 7.409 1.00 0.00 O ATOM 152 NE2 GLN A 13 3.356 6.903 7.497 1.00 0.00 N ATOM 0 H GLN A 13 3.782 6.674 2.341 1.00 0.00 H new ATOM 0 HA GLN A 13 2.025 4.501 3.291 1.00 0.00 H new ATOM 0 HB2 GLN A 13 2.566 7.331 4.259 1.00 0.00 H new ATOM 0 HB3 GLN A 13 1.274 6.333 4.895 1.00 0.00 H new ATOM 0 HG2 GLN A 13 3.313 4.598 5.212 1.00 0.00 H new ATOM 0 HG3 GLN A 13 4.229 6.091 5.270 1.00 0.00 H new ATOM 0 HE21 GLN A 13 4.007 7.517 7.008 1.00 0.00 H new ATOM 0 HE22 GLN A 13 3.114 7.088 8.470 1.00 0.00 H new ATOM 161 N SER A 14 -0.167 5.444 2.479 1.00 0.00 N ATOM 162 CA SER A 14 -1.378 5.839 1.769 1.00 0.00 C ATOM 163 C SER A 14 -2.430 6.363 2.741 1.00 0.00 C ATOM 164 O SER A 14 -2.751 5.713 3.737 1.00 0.00 O ATOM 165 CB SER A 14 -1.940 4.655 0.980 1.00 0.00 C ATOM 166 OG SER A 14 -0.923 4.010 0.234 1.00 0.00 O ATOM 0 H SER A 14 -0.287 4.650 3.108 1.00 0.00 H new ATOM 0 HA SER A 14 -1.119 6.639 1.075 1.00 0.00 H new ATOM 0 HB2 SER A 14 -2.400 3.943 1.665 1.00 0.00 H new ATOM 0 HB3 SER A 14 -2.724 5.002 0.307 1.00 0.00 H new ATOM 0 HG SER A 14 -1.308 3.256 -0.260 1.00 0.00 H new ATOM 172 N TYR A 15 -2.965 7.542 2.445 1.00 0.00 N ATOM 173 CA TYR A 15 -3.979 8.157 3.293 1.00 0.00 C ATOM 174 C TYR A 15 -5.179 8.609 2.466 1.00 0.00 C ATOM 175 O TYR A 15 -5.192 8.473 1.241 1.00 0.00 O ATOM 176 CB TYR A 15 -3.389 9.348 4.049 1.00 0.00 C ATOM 177 CG TYR A 15 -2.179 8.995 4.884 1.00 0.00 C ATOM 178 CD1 TYR A 15 -2.278 8.100 5.942 1.00 0.00 C ATOM 179 CD2 TYR A 15 -0.938 9.558 4.615 1.00 0.00 C ATOM 180 CE1 TYR A 15 -1.175 7.776 6.708 1.00 0.00 C ATOM 181 CE2 TYR A 15 0.171 9.238 5.375 1.00 0.00 C ATOM 182 CZ TYR A 15 0.047 8.347 6.421 1.00 0.00 C ATOM 183 OH TYR A 15 1.148 8.026 7.181 1.00 0.00 O ATOM 0 H TYR A 15 -2.713 8.091 1.623 1.00 0.00 H new ATOM 0 HA TYR A 15 -4.316 7.410 4.012 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -3.113 10.122 3.333 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -4.156 9.773 4.697 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -3.233 7.650 6.169 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -0.838 10.258 3.798 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -1.269 7.079 7.528 1.00 0.00 H new ATOM 0 HE2 TYR A 15 1.129 9.683 5.151 1.00 0.00 H new ATOM 0 HH TYR A 15 0.858 7.586 8.007 1.00 0.00 H new ATOM 193 N LEU A 16 -6.187 9.147 3.143 1.00 0.00 N ATOM 194 CA LEU A 16 -7.393 9.621 2.473 1.00 0.00 C ATOM 195 C LEU A 16 -7.608 11.110 2.727 1.00 0.00 C ATOM 196 O LEU A 16 -7.495 11.579 3.859 1.00 0.00 O ATOM 197 CB LEU A 16 -8.611 8.830 2.952 1.00 0.00 C ATOM 198 CG LEU A 16 -8.658 7.358 2.541 1.00 0.00 C ATOM 199 CD1 LEU A 16 -9.927 6.699 3.060 1.00 0.00 C ATOM 200 CD2 LEU A 16 -8.566 7.223 1.028 1.00 0.00 C ATOM 0 H LEU A 16 -6.193 9.266 4.156 1.00 0.00 H new ATOM 0 HA LEU A 16 -7.267 9.468 1.401 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -8.650 8.884 4.040 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -9.509 9.321 2.576 1.00 0.00 H new ATOM 0 HG LEU A 16 -7.801 6.850 2.984 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -9.943 5.652 2.758 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -9.952 6.763 4.148 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -10.797 7.209 2.647 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -8.601 6.169 0.754 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -9.402 7.746 0.564 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -7.629 7.657 0.680 1.00 0.00 H new ATOM 212 N SER A 17 -7.920 11.847 1.666 1.00 0.00 N ATOM 213 CA SER A 17 -8.149 13.283 1.774 1.00 0.00 C ATOM 214 C SER A 17 -9.402 13.573 2.595 1.00 0.00 C ATOM 215 O SER A 17 -10.280 12.725 2.756 1.00 0.00 O ATOM 216 CB SER A 17 -8.282 13.906 0.382 1.00 0.00 C ATOM 217 OG SER A 17 -9.021 13.063 -0.485 1.00 0.00 O ATOM 0 H SER A 17 -8.020 11.474 0.722 1.00 0.00 H new ATOM 0 HA SER A 17 -7.292 13.725 2.282 1.00 0.00 H new ATOM 0 HB2 SER A 17 -8.775 14.875 0.459 1.00 0.00 H new ATOM 0 HB3 SER A 17 -7.291 14.085 -0.036 1.00 0.00 H new ATOM 0 HG SER A 17 -9.747 13.575 -0.898 1.00 0.00 H new ATOM 223 N PRO A 18 -9.488 14.801 3.127 1.00 0.00 N ATOM 224 CA PRO A 18 -10.629 15.233 3.940 1.00 0.00 C ATOM 225 C PRO A 18 -11.901 15.395 3.115 1.00 0.00 C ATOM 226 O PRO A 18 -12.912 15.894 3.609 1.00 0.00 O ATOM 227 CB PRO A 18 -10.176 16.586 4.496 1.00 0.00 C ATOM 228 CG PRO A 18 -9.175 17.084 3.512 1.00 0.00 C ATOM 229 CD PRO A 18 -8.479 15.863 2.976 1.00 0.00 C ATOM 0 HA PRO A 18 -10.881 14.503 4.709 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -11.015 17.276 4.591 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -9.737 16.479 5.488 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -9.660 17.641 2.710 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -8.465 17.761 3.986 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -8.185 15.993 1.934 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -7.572 15.638 3.538 1.00 0.00 H new ATOM 237 N GLN A 19 -11.843 14.970 1.857 1.00 0.00 N ATOM 238 CA GLN A 19 -12.991 15.068 0.964 1.00 0.00 C ATOM 239 C GLN A 19 -13.495 13.684 0.571 1.00 0.00 C ATOM 240 O GLN A 19 -14.624 13.532 0.106 1.00 0.00 O ATOM 241 CB GLN A 19 -12.623 15.865 -0.288 1.00 0.00 C ATOM 242 CG GLN A 19 -12.403 17.346 -0.024 1.00 0.00 C ATOM 243 CD GLN A 19 -11.570 18.013 -1.100 1.00 0.00 C ATOM 244 OE1 GLN A 19 -11.999 18.135 -2.248 1.00 0.00 O ATOM 245 NE2 GLN A 19 -10.371 18.451 -0.735 1.00 0.00 N ATOM 0 H GLN A 19 -11.013 14.555 1.433 1.00 0.00 H new ATOM 0 HA GLN A 19 -13.789 15.587 1.495 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -11.717 15.444 -0.723 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -13.415 15.750 -1.028 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -13.369 17.846 0.045 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -11.911 17.470 0.940 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -10.055 18.329 0.227 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -9.766 18.909 -1.417 1.00 0.00 H new ATOM 254 N GLY A 20 -12.649 12.676 0.759 1.00 0.00 N ATOM 255 CA GLY A 20 -13.026 11.316 0.417 1.00 0.00 C ATOM 256 C GLY A 20 -12.060 10.674 -0.558 1.00 0.00 C ATOM 257 O GLY A 20 -11.997 9.449 -0.664 1.00 0.00 O ATOM 0 H GLY A 20 -11.709 12.776 1.142 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -13.073 10.716 1.326 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -14.026 11.318 -0.016 1.00 0.00 H new ATOM 261 N ARG A 21 -11.307 11.502 -1.274 1.00 0.00 N ATOM 262 CA ARG A 21 -10.341 11.007 -2.248 1.00 0.00 C ATOM 263 C ARG A 21 -9.165 10.330 -1.552 1.00 0.00 C ATOM 264 O ARG A 21 -8.990 10.458 -0.340 1.00 0.00 O ATOM 265 CB ARG A 21 -9.836 12.155 -3.125 1.00 0.00 C ATOM 266 CG ARG A 21 -9.455 11.723 -4.532 1.00 0.00 C ATOM 267 CD ARG A 21 -10.626 11.072 -5.251 1.00 0.00 C ATOM 268 NE ARG A 21 -10.676 9.631 -5.021 1.00 0.00 N ATOM 269 CZ ARG A 21 -11.751 8.886 -5.257 1.00 0.00 C ATOM 270 NH1 ARG A 21 -12.858 9.443 -5.728 1.00 0.00 N ATOM 271 NH2 ARG A 21 -11.719 7.580 -5.021 1.00 0.00 N ATOM 0 H ARG A 21 -11.347 12.518 -1.198 1.00 0.00 H new ATOM 0 HA ARG A 21 -10.841 10.271 -2.877 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -10.608 12.922 -3.186 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -8.970 12.612 -2.647 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -9.114 12.589 -5.100 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -8.621 11.023 -4.486 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -11.557 11.526 -4.912 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -10.548 11.266 -6.321 1.00 0.00 H new ATOM 0 HE ARG A 21 -9.840 9.171 -4.660 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -12.886 10.446 -5.910 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -13.681 8.868 -5.908 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -10.869 7.148 -4.658 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -12.544 7.009 -5.202 1.00 0.00 H new ATOM 285 N ARG A 22 -8.361 9.608 -2.326 1.00 0.00 N ATOM 286 CA ARG A 22 -7.202 8.909 -1.783 1.00 0.00 C ATOM 287 C ARG A 22 -5.906 9.505 -2.323 1.00 0.00 C ATOM 288 O ARG A 22 -5.783 9.770 -3.519 1.00 0.00 O ATOM 289 CB ARG A 22 -7.273 7.420 -2.125 1.00 0.00 C ATOM 290 CG ARG A 22 -6.043 6.637 -1.693 1.00 0.00 C ATOM 291 CD ARG A 22 -6.352 5.156 -1.540 1.00 0.00 C ATOM 292 NE ARG A 22 -6.674 4.528 -2.818 1.00 0.00 N ATOM 293 CZ ARG A 22 -6.834 3.219 -2.975 1.00 0.00 C ATOM 294 NH1 ARG A 22 -6.704 2.403 -1.937 1.00 0.00 N ATOM 295 NH2 ARG A 22 -7.126 2.723 -4.170 1.00 0.00 N ATOM 0 H ARG A 22 -8.491 9.492 -3.331 1.00 0.00 H new ATOM 0 HA ARG A 22 -7.212 9.027 -0.699 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -8.154 6.988 -1.650 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -7.405 7.309 -3.201 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -5.249 6.770 -2.428 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -5.672 7.032 -0.747 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -5.495 4.651 -1.094 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -7.189 5.030 -0.853 1.00 0.00 H new ATOM 0 HE ARG A 22 -6.782 5.128 -3.636 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -6.481 2.781 -1.016 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -6.827 1.398 -2.060 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -7.228 3.347 -4.970 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -7.249 1.717 -4.289 1.00 0.00 H new ATOM 309 N TYR A 23 -4.941 9.714 -1.434 1.00 0.00 N ATOM 310 CA TYR A 23 -3.655 10.281 -1.820 1.00 0.00 C ATOM 311 C TYR A 23 -2.519 9.648 -1.023 1.00 0.00 C ATOM 312 O TYR A 23 -2.737 9.078 0.047 1.00 0.00 O ATOM 313 CB TYR A 23 -3.658 11.796 -1.608 1.00 0.00 C ATOM 314 CG TYR A 23 -3.641 12.204 -0.153 1.00 0.00 C ATOM 315 CD1 TYR A 23 -4.791 12.127 0.624 1.00 0.00 C ATOM 316 CD2 TYR A 23 -2.476 12.668 0.446 1.00 0.00 C ATOM 317 CE1 TYR A 23 -4.780 12.500 1.954 1.00 0.00 C ATOM 318 CE2 TYR A 23 -2.456 13.042 1.776 1.00 0.00 C ATOM 319 CZ TYR A 23 -3.611 12.956 2.526 1.00 0.00 C ATOM 320 OH TYR A 23 -3.595 13.328 3.850 1.00 0.00 O ATOM 0 H TYR A 23 -5.026 9.499 -0.441 1.00 0.00 H new ATOM 0 HA TYR A 23 -3.496 10.068 -2.877 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -2.790 12.226 -2.107 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -4.542 12.219 -2.085 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -5.709 11.770 0.180 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.570 12.737 -0.138 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -5.683 12.435 2.543 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -1.542 13.400 2.226 1.00 0.00 H new ATOM 0 HH TYR A 23 -2.694 13.624 4.096 1.00 0.00 H new ATOM 330 N TYR A 24 -1.305 9.751 -1.552 1.00 0.00 N ATOM 331 CA TYR A 24 -0.133 9.187 -0.892 1.00 0.00 C ATOM 332 C TYR A 24 0.808 10.290 -0.418 1.00 0.00 C ATOM 333 O TYR A 24 0.797 11.402 -0.945 1.00 0.00 O ATOM 334 CB TYR A 24 0.607 8.243 -1.840 1.00 0.00 C ATOM 335 CG TYR A 24 -0.290 7.215 -2.493 1.00 0.00 C ATOM 336 CD1 TYR A 24 -1.398 6.708 -1.827 1.00 0.00 C ATOM 337 CD2 TYR A 24 -0.028 6.751 -3.777 1.00 0.00 C ATOM 338 CE1 TYR A 24 -2.220 5.769 -2.419 1.00 0.00 C ATOM 339 CE2 TYR A 24 -0.845 5.813 -4.377 1.00 0.00 C ATOM 340 CZ TYR A 24 -1.940 5.325 -3.694 1.00 0.00 C ATOM 341 OH TYR A 24 -2.756 4.390 -4.288 1.00 0.00 O ATOM 0 H TYR A 24 -1.106 10.220 -2.436 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.473 8.625 -0.022 1.00 0.00 H new ATOM 0 HB2 TYR A 24 1.097 8.831 -2.616 1.00 0.00 H new ATOM 0 HB3 TYR A 24 1.393 7.728 -1.287 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -1.621 7.054 -0.829 1.00 0.00 H new ATOM 0 HD2 TYR A 24 0.829 7.130 -4.314 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -3.077 5.385 -1.886 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -0.628 5.463 -5.376 1.00 0.00 H new ATOM 0 HH TYR A 24 -2.420 4.186 -5.186 1.00 0.00 H new ATOM 351 N VAL A 25 1.624 9.973 0.583 1.00 0.00 N ATOM 352 CA VAL A 25 2.575 10.935 1.129 1.00 0.00 C ATOM 353 C VAL A 25 3.775 10.230 1.749 1.00 0.00 C ATOM 354 O VAL A 25 3.622 9.284 2.521 1.00 0.00 O ATOM 355 CB VAL A 25 1.915 11.833 2.192 1.00 0.00 C ATOM 356 CG1 VAL A 25 2.942 12.771 2.809 1.00 0.00 C ATOM 357 CG2 VAL A 25 0.762 12.617 1.585 1.00 0.00 C ATOM 0 H VAL A 25 1.646 9.058 1.032 1.00 0.00 H new ATOM 0 HA VAL A 25 2.912 11.555 0.298 1.00 0.00 H new ATOM 0 HB VAL A 25 1.516 11.198 2.983 1.00 0.00 H new ATOM 0 HG11 VAL A 25 2.458 13.398 3.558 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.732 12.186 3.281 1.00 0.00 H new ATOM 0 HG13 VAL A 25 3.373 13.401 2.031 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.307 13.246 2.350 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.135 13.243 0.775 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.017 11.924 1.195 1.00 0.00 H new ATOM 367 N ASN A 26 4.971 10.697 1.405 1.00 0.00 N ATOM 368 CA ASN A 26 6.200 10.111 1.928 1.00 0.00 C ATOM 369 C ASN A 26 6.526 10.672 3.309 1.00 0.00 C ATOM 370 O ASN A 26 6.181 11.811 3.626 1.00 0.00 O ATOM 371 CB ASN A 26 7.364 10.374 0.971 1.00 0.00 C ATOM 372 CG ASN A 26 8.618 9.619 1.363 1.00 0.00 C ATOM 373 OD1 ASN A 26 9.176 9.835 2.439 1.00 0.00 O ATOM 374 ND2 ASN A 26 9.069 8.726 0.490 1.00 0.00 N ATOM 0 H ASN A 26 5.115 11.479 0.767 1.00 0.00 H new ATOM 0 HA ASN A 26 6.049 9.035 2.018 1.00 0.00 H new ATOM 0 HB2 ASN A 26 7.072 10.087 -0.039 1.00 0.00 H new ATOM 0 HB3 ASN A 26 7.579 11.442 0.950 1.00 0.00 H new ATOM 0 HD21 ASN A 26 9.909 8.187 0.700 1.00 0.00 H new ATOM 0 HD22 ASN A 26 8.575 8.579 -0.390 1.00 0.00 H new ATOM 381 N THR A 27 7.194 9.865 4.128 1.00 0.00 N ATOM 382 CA THR A 27 7.566 10.281 5.474 1.00 0.00 C ATOM 383 C THR A 27 9.015 10.751 5.524 1.00 0.00 C ATOM 384 O THR A 27 9.334 11.750 6.169 1.00 0.00 O ATOM 385 CB THR A 27 7.374 9.137 6.488 1.00 0.00 C ATOM 386 OG1 THR A 27 7.676 7.880 5.871 1.00 0.00 O ATOM 387 CG2 THR A 27 5.949 9.118 7.020 1.00 0.00 C ATOM 0 H THR A 27 7.488 8.920 3.882 1.00 0.00 H new ATOM 0 HA THR A 27 6.909 11.109 5.742 1.00 0.00 H new ATOM 0 HB THR A 27 8.054 9.304 7.324 1.00 0.00 H new ATOM 0 HG1 THR A 27 7.553 7.158 6.522 1.00 0.00 H new ATOM 0 HG21 THR A 27 5.838 8.302 7.734 1.00 0.00 H new ATOM 0 HG22 THR A 27 5.733 10.065 7.515 1.00 0.00 H new ATOM 0 HG23 THR A 27 5.254 8.974 6.193 1.00 0.00 H new ATOM 395 N THR A 28 9.892 10.024 4.837 1.00 0.00 N ATOM 396 CA THR A 28 11.308 10.367 4.803 1.00 0.00 C ATOM 397 C THR A 28 11.540 11.673 4.052 1.00 0.00 C ATOM 398 O THR A 28 12.043 12.645 4.616 1.00 0.00 O ATOM 399 CB THR A 28 12.140 9.252 4.141 1.00 0.00 C ATOM 400 OG1 THR A 28 11.861 7.995 4.767 1.00 0.00 O ATOM 401 CG2 THR A 28 13.628 9.556 4.241 1.00 0.00 C ATOM 0 H THR A 28 9.646 9.194 4.297 1.00 0.00 H new ATOM 0 HA THR A 28 11.630 10.485 5.838 1.00 0.00 H new ATOM 0 HB THR A 28 11.866 9.201 3.087 1.00 0.00 H new ATOM 0 HG1 THR A 28 12.392 7.291 4.339 1.00 0.00 H new ATOM 0 HG21 THR A 28 14.196 8.755 3.767 1.00 0.00 H new ATOM 0 HG22 THR A 28 13.841 10.499 3.738 1.00 0.00 H new ATOM 0 HG23 THR A 28 13.914 9.632 5.290 1.00 0.00 H new ATOM 409 N THR A 29 11.170 11.690 2.775 1.00 0.00 N ATOM 410 CA THR A 29 11.338 12.877 1.947 1.00 0.00 C ATOM 411 C THR A 29 10.268 13.919 2.255 1.00 0.00 C ATOM 412 O THR A 29 10.500 15.119 2.115 1.00 0.00 O ATOM 413 CB THR A 29 11.281 12.528 0.447 1.00 0.00 C ATOM 414 OG1 THR A 29 9.918 12.404 0.025 1.00 0.00 O ATOM 415 CG2 THR A 29 12.025 11.231 0.165 1.00 0.00 C ATOM 0 H THR A 29 10.752 10.895 2.292 1.00 0.00 H new ATOM 0 HA THR A 29 12.320 13.289 2.180 1.00 0.00 H new ATOM 0 HB THR A 29 11.762 13.332 -0.110 1.00 0.00 H new ATOM 0 HG1 THR A 29 9.890 12.184 -0.930 1.00 0.00 H new ATOM 0 HG21 THR A 29 11.971 11.005 -0.900 1.00 0.00 H new ATOM 0 HG22 THR A 29 13.069 11.338 0.461 1.00 0.00 H new ATOM 0 HG23 THR A 29 11.569 10.419 0.732 1.00 0.00 H new ATOM 423 N ASN A 30 9.098 13.452 2.676 1.00 0.00 N ATOM 424 CA ASN A 30 7.992 14.344 3.005 1.00 0.00 C ATOM 425 C ASN A 30 7.468 15.045 1.755 1.00 0.00 C ATOM 426 O ASN A 30 7.398 16.272 1.703 1.00 0.00 O ATOM 427 CB ASN A 30 8.437 15.383 4.036 1.00 0.00 C ATOM 428 CG ASN A 30 7.265 16.091 4.687 1.00 0.00 C ATOM 429 OD1 ASN A 30 6.107 15.811 4.378 1.00 0.00 O ATOM 430 ND2 ASN A 30 7.561 17.015 5.594 1.00 0.00 N ATOM 0 H ASN A 30 8.891 12.461 2.798 1.00 0.00 H new ATOM 0 HA ASN A 30 7.187 13.743 3.428 1.00 0.00 H new ATOM 0 HB2 ASN A 30 9.035 14.894 4.805 1.00 0.00 H new ATOM 0 HB3 ASN A 30 9.079 16.119 3.552 1.00 0.00 H new ATOM 0 HD21 ASN A 30 6.814 17.525 6.065 1.00 0.00 H new ATOM 0 HD22 ASN A 30 8.536 17.215 5.819 1.00 0.00 H new ATOM 437 N GLU A 31 7.102 14.255 0.751 1.00 0.00 N ATOM 438 CA GLU A 31 6.584 14.799 -0.499 1.00 0.00 C ATOM 439 C GLU A 31 5.135 14.374 -0.719 1.00 0.00 C ATOM 440 O GLU A 31 4.792 13.200 -0.582 1.00 0.00 O ATOM 441 CB GLU A 31 7.446 14.341 -1.677 1.00 0.00 C ATOM 442 CG GLU A 31 8.582 15.294 -2.008 1.00 0.00 C ATOM 443 CD GLU A 31 9.472 14.777 -3.121 1.00 0.00 C ATOM 444 OE1 GLU A 31 9.639 13.544 -3.224 1.00 0.00 O ATOM 445 OE2 GLU A 31 10.001 15.607 -3.890 1.00 0.00 O ATOM 0 H GLU A 31 7.154 13.237 0.778 1.00 0.00 H new ATOM 0 HA GLU A 31 6.619 15.886 -0.434 1.00 0.00 H new ATOM 0 HB2 GLU A 31 7.861 13.359 -1.452 1.00 0.00 H new ATOM 0 HB3 GLU A 31 6.812 14.225 -2.556 1.00 0.00 H new ATOM 0 HG2 GLU A 31 8.168 16.260 -2.298 1.00 0.00 H new ATOM 0 HG3 GLU A 31 9.184 15.460 -1.114 1.00 0.00 H new ATOM 452 N THR A 32 4.287 15.339 -1.062 1.00 0.00 N ATOM 453 CA THR A 32 2.875 15.067 -1.299 1.00 0.00 C ATOM 454 C THR A 32 2.632 14.644 -2.743 1.00 0.00 C ATOM 455 O THR A 32 3.142 15.263 -3.678 1.00 0.00 O ATOM 456 CB THR A 32 2.005 16.299 -0.984 1.00 0.00 C ATOM 457 OG1 THR A 32 2.447 16.912 0.232 1.00 0.00 O ATOM 458 CG2 THR A 32 0.540 15.908 -0.858 1.00 0.00 C ATOM 0 H THR A 32 4.554 16.316 -1.182 1.00 0.00 H new ATOM 0 HA THR A 32 2.594 14.252 -0.632 1.00 0.00 H new ATOM 0 HB THR A 32 2.106 17.008 -1.805 1.00 0.00 H new ATOM 0 HG1 THR A 32 1.890 17.695 0.425 1.00 0.00 H new ATOM 0 HG21 THR A 32 -0.055 16.794 -0.635 1.00 0.00 H new ATOM 0 HG22 THR A 32 0.199 15.468 -1.795 1.00 0.00 H new ATOM 0 HG23 THR A 32 0.425 15.182 -0.053 1.00 0.00 H new ATOM 466 N THR A 33 1.850 13.584 -2.921 1.00 0.00 N ATOM 467 CA THR A 33 1.539 13.077 -4.252 1.00 0.00 C ATOM 468 C THR A 33 0.071 12.683 -4.361 1.00 0.00 C ATOM 469 O THR A 33 -0.672 12.742 -3.381 1.00 0.00 O ATOM 470 CB THR A 33 2.414 11.860 -4.607 1.00 0.00 C ATOM 471 OG1 THR A 33 2.568 11.766 -6.028 1.00 0.00 O ATOM 472 CG2 THR A 33 1.798 10.576 -4.072 1.00 0.00 C ATOM 0 H THR A 33 1.420 13.059 -2.159 1.00 0.00 H new ATOM 0 HA THR A 33 1.748 13.883 -4.955 1.00 0.00 H new ATOM 0 HB THR A 33 3.392 11.995 -4.144 1.00 0.00 H new ATOM 0 HG1 THR A 33 3.090 10.966 -6.248 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.434 9.730 -4.335 1.00 0.00 H new ATOM 0 HG22 THR A 33 1.709 10.640 -2.988 1.00 0.00 H new ATOM 0 HG23 THR A 33 0.809 10.437 -4.510 1.00 0.00 H new ATOM 480 N TRP A 34 -0.341 12.280 -5.558 1.00 0.00 N ATOM 481 CA TRP A 34 -1.722 11.875 -5.794 1.00 0.00 C ATOM 482 C TRP A 34 -1.792 10.421 -6.249 1.00 0.00 C ATOM 483 O TRP A 34 -1.455 10.101 -7.388 1.00 0.00 O ATOM 484 CB TRP A 34 -2.368 12.781 -6.843 1.00 0.00 C ATOM 485 CG TRP A 34 -2.702 14.147 -6.322 1.00 0.00 C ATOM 486 CD1 TRP A 34 -2.055 15.314 -6.610 1.00 0.00 C ATOM 487 CD2 TRP A 34 -3.763 14.485 -5.422 1.00 0.00 C ATOM 488 NE1 TRP A 34 -2.650 16.358 -5.943 1.00 0.00 N ATOM 489 CE2 TRP A 34 -3.700 15.876 -5.209 1.00 0.00 C ATOM 490 CE3 TRP A 34 -4.761 13.749 -4.778 1.00 0.00 C ATOM 491 CZ2 TRP A 34 -4.597 16.542 -4.377 1.00 0.00 C ATOM 492 CZ3 TRP A 34 -5.650 14.412 -3.953 1.00 0.00 C ATOM 493 CH2 TRP A 34 -5.563 15.797 -3.759 1.00 0.00 C ATOM 0 H TRP A 34 0.261 12.225 -6.379 1.00 0.00 H new ATOM 0 HA TRP A 34 -2.268 11.970 -4.855 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -1.693 12.879 -7.693 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -3.278 12.308 -7.211 1.00 0.00 H new ATOM 0 HD1 TRP A 34 -1.201 15.404 -7.265 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -2.357 17.334 -5.988 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -4.836 12.681 -4.922 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -4.532 17.609 -4.225 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -6.425 13.853 -3.449 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -6.273 16.286 -3.108 1.00 0.00 H new ATOM 504 N GLU A 35 -2.233 9.545 -5.351 1.00 0.00 N ATOM 505 CA GLU A 35 -2.346 8.125 -5.661 1.00 0.00 C ATOM 506 C GLU A 35 -1.170 7.659 -6.515 1.00 0.00 C ATOM 507 O GLU A 35 -1.343 6.894 -7.464 1.00 0.00 O ATOM 508 CB GLU A 35 -3.662 7.843 -6.389 1.00 0.00 C ATOM 509 CG GLU A 35 -4.810 7.492 -5.458 1.00 0.00 C ATOM 510 CD GLU A 35 -5.819 6.560 -6.101 1.00 0.00 C ATOM 511 OE1 GLU A 35 -5.397 5.662 -6.859 1.00 0.00 O ATOM 512 OE2 GLU A 35 -7.030 6.729 -5.846 1.00 0.00 O ATOM 0 H GLU A 35 -2.518 9.794 -4.404 1.00 0.00 H new ATOM 0 HA GLU A 35 -2.332 7.572 -4.722 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -3.937 8.719 -6.977 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -3.511 7.023 -7.091 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -4.412 7.025 -4.557 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -5.313 8.407 -5.147 1.00 0.00 H new ATOM 519 N ARG A 36 0.025 8.126 -6.170 1.00 0.00 N ATOM 520 CA ARG A 36 1.230 7.759 -6.905 1.00 0.00 C ATOM 521 C ARG A 36 2.482 8.179 -6.140 1.00 0.00 C ATOM 522 O ARG A 36 2.842 9.355 -6.088 1.00 0.00 O ATOM 523 CB ARG A 36 1.224 8.407 -8.291 1.00 0.00 C ATOM 524 CG ARG A 36 0.301 7.718 -9.282 1.00 0.00 C ATOM 525 CD ARG A 36 0.833 7.821 -10.703 1.00 0.00 C ATOM 526 NE ARG A 36 0.455 9.081 -11.339 1.00 0.00 N ATOM 527 CZ ARG A 36 -0.718 9.282 -11.929 1.00 0.00 C ATOM 528 NH1 ARG A 36 -1.622 8.313 -11.965 1.00 0.00 N ATOM 529 NH2 ARG A 36 -0.988 10.456 -12.486 1.00 0.00 N ATOM 0 H ARG A 36 0.185 8.759 -5.386 1.00 0.00 H new ATOM 0 HA ARG A 36 1.241 6.675 -7.018 1.00 0.00 H new ATOM 0 HB2 ARG A 36 0.924 9.450 -8.193 1.00 0.00 H new ATOM 0 HB3 ARG A 36 2.239 8.403 -8.689 1.00 0.00 H new ATOM 0 HG2 ARG A 36 0.190 6.669 -9.009 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -0.691 8.167 -9.230 1.00 0.00 H new ATOM 0 HD2 ARG A 36 1.919 7.733 -10.691 1.00 0.00 H new ATOM 0 HD3 ARG A 36 0.452 6.988 -11.294 1.00 0.00 H new ATOM 0 HE ARG A 36 1.128 9.847 -11.329 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -1.418 7.409 -11.539 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -2.522 8.471 -12.419 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -0.295 11.204 -12.461 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -1.889 10.610 -12.939 1.00 0.00 H new ATOM 543 N PRO A 37 3.161 7.195 -5.532 1.00 0.00 N ATOM 544 CA PRO A 37 4.383 7.438 -4.759 1.00 0.00 C ATOM 545 C PRO A 37 5.559 7.836 -5.644 1.00 0.00 C ATOM 546 O PRO A 37 6.214 6.983 -6.243 1.00 0.00 O ATOM 547 CB PRO A 37 4.651 6.088 -4.088 1.00 0.00 C ATOM 548 CG PRO A 37 3.998 5.087 -4.976 1.00 0.00 C ATOM 549 CD PRO A 37 2.789 5.771 -5.552 1.00 0.00 C ATOM 0 HA PRO A 37 4.265 8.263 -4.057 1.00 0.00 H new ATOM 0 HB2 PRO A 37 5.720 5.897 -3.996 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.233 6.056 -3.082 1.00 0.00 H new ATOM 0 HG2 PRO A 37 4.677 4.764 -5.765 1.00 0.00 H new ATOM 0 HG3 PRO A 37 3.713 4.196 -4.416 1.00 0.00 H new ATOM 0 HD2 PRO A 37 2.576 5.426 -6.564 1.00 0.00 H new ATOM 0 HD3 PRO A 37 1.897 5.580 -4.955 1.00 0.00 H new