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= 0.267 K(o=0.41,f=-7.7!) USER MOD Set 1.2: A 29 THR OG1 : rot -78:sc= 0.142 USER MOD Set 2.1: A 13 GLN : amide:sc= -0.347 K(o=-0.35,f=-4.2!) USER MOD Set 2.2: A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0.251 USER MOD Single : A 19 GLN : amide:sc= -0.0128 K(o=-0.013,f=-0.71) 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 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.0569 X(o=-0.057,f=0.34) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -178:sc= 0.974 USER MOD ----------------------------------------------------------------- ATOM 66 N LEU A 8 2.411 -0.167 -4.659 1.00 0.00 N ATOM 67 CA LEU A 8 3.342 0.844 -4.169 1.00 0.00 C ATOM 68 C LEU A 8 4.552 0.194 -3.505 1.00 0.00 C ATOM 69 O LEU A 8 4.476 -0.911 -2.966 1.00 0.00 O ATOM 70 CB LEU A 8 2.641 1.775 -3.178 1.00 0.00 C ATOM 71 CG LEU A 8 1.204 2.166 -3.526 1.00 0.00 C ATOM 72 CD1 LEU A 8 0.631 3.092 -2.465 1.00 0.00 C ATOM 73 CD2 LEU A 8 1.148 2.824 -4.897 1.00 0.00 C ATOM 0 HA LEU A 8 3.688 1.427 -5.022 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.639 1.296 -2.199 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.232 2.686 -3.086 1.00 0.00 H new ATOM 0 HG LEU A 8 0.598 1.260 -3.554 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -0.392 3.360 -2.730 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.636 2.586 -1.500 1.00 0.00 H new ATOM 0 HD13 LEU A 8 1.238 3.995 -2.404 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.118 3.096 -5.128 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.768 3.720 -4.896 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.518 2.128 -5.650 1.00 0.00 H new ATOM 85 N PRO A 9 5.695 0.895 -3.541 1.00 0.00 N ATOM 86 CA PRO A 9 6.942 0.407 -2.945 1.00 0.00 C ATOM 87 C PRO A 9 6.887 0.387 -1.421 1.00 0.00 C ATOM 88 O PRO A 9 6.122 1.120 -0.794 1.00 0.00 O ATOM 89 CB PRO A 9 7.986 1.416 -3.430 1.00 0.00 C ATOM 90 CG PRO A 9 7.214 2.663 -3.692 1.00 0.00 C ATOM 91 CD PRO A 9 5.858 2.218 -4.166 1.00 0.00 C ATOM 0 HA PRO A 9 7.157 -0.622 -3.235 1.00 0.00 H new ATOM 0 HB2 PRO A 9 8.758 1.579 -2.678 1.00 0.00 H new ATOM 0 HB3 PRO A 9 8.488 1.064 -4.331 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.133 3.269 -2.789 1.00 0.00 H new ATOM 0 HG3 PRO A 9 7.708 3.277 -4.445 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.076 2.910 -3.853 1.00 0.00 H new ATOM 0 HD3 PRO A 9 5.813 2.157 -5.253 1.00 0.00 H new ATOM 99 N PRO A 10 7.718 -0.469 -0.809 1.00 0.00 N ATOM 100 CA PRO A 10 7.784 -0.603 0.649 1.00 0.00 C ATOM 101 C PRO A 10 8.398 0.622 1.317 1.00 0.00 C ATOM 102 O PRO A 10 9.615 0.714 1.469 1.00 0.00 O ATOM 103 CB PRO A 10 8.679 -1.828 0.853 1.00 0.00 C ATOM 104 CG PRO A 10 9.520 -1.892 -0.375 1.00 0.00 C ATOM 105 CD PRO A 10 8.658 -1.373 -1.494 1.00 0.00 C ATOM 0 HA PRO A 10 6.794 -0.703 1.094 1.00 0.00 H new ATOM 0 HB2 PRO A 10 9.293 -1.725 1.748 1.00 0.00 H new ATOM 0 HB3 PRO A 10 8.087 -2.735 0.975 1.00 0.00 H new ATOM 0 HG2 PRO A 10 10.420 -1.288 -0.263 1.00 0.00 H new ATOM 0 HG3 PRO A 10 9.844 -2.914 -0.573 1.00 0.00 H new ATOM 0 HD2 PRO A 10 9.248 -0.846 -2.244 1.00 0.00 H new ATOM 0 HD3 PRO A 10 8.137 -2.181 -2.008 1.00 0.00 H new ATOM 113 N GLY A 11 7.546 1.563 1.716 1.00 0.00 N ATOM 114 CA GLY A 11 8.025 2.770 2.363 1.00 0.00 C ATOM 115 C GLY A 11 7.028 3.909 2.275 1.00 0.00 C ATOM 116 O GLY A 11 7.009 4.793 3.131 1.00 0.00 O ATOM 0 H GLY A 11 6.534 1.510 1.602 1.00 0.00 H new ATOM 0 HA2 GLY A 11 8.238 2.557 3.411 1.00 0.00 H new ATOM 0 HA3 GLY A 11 8.964 3.077 1.903 1.00 0.00 H new ATOM 120 N TRP A 12 6.200 3.889 1.237 1.00 0.00 N ATOM 121 CA TRP A 12 5.197 4.929 1.040 1.00 0.00 C ATOM 122 C TRP A 12 3.905 4.585 1.772 1.00 0.00 C ATOM 123 O TRP A 12 3.446 3.444 1.736 1.00 0.00 O ATOM 124 CB TRP A 12 4.917 5.120 -0.452 1.00 0.00 C ATOM 125 CG TRP A 12 5.913 6.008 -1.134 1.00 0.00 C ATOM 126 CD1 TRP A 12 7.159 5.658 -1.571 1.00 0.00 C ATOM 127 CD2 TRP A 12 5.746 7.393 -1.457 1.00 0.00 C ATOM 128 NE1 TRP A 12 7.777 6.742 -2.145 1.00 0.00 N ATOM 129 CE2 TRP A 12 6.931 7.818 -2.088 1.00 0.00 C ATOM 130 CE3 TRP A 12 4.712 8.314 -1.276 1.00 0.00 C ATOM 131 CZ2 TRP A 12 7.108 9.125 -2.537 1.00 0.00 C ATOM 132 CZ3 TRP A 12 4.888 9.610 -1.721 1.00 0.00 C ATOM 133 CH2 TRP A 12 6.078 10.006 -2.346 1.00 0.00 C ATOM 0 H TRP A 12 6.203 3.164 0.519 1.00 0.00 H new ATOM 0 HA TRP A 12 5.589 5.859 1.451 1.00 0.00 H new ATOM 0 HB2 TRP A 12 4.914 4.146 -0.941 1.00 0.00 H new ATOM 0 HB3 TRP A 12 3.920 5.542 -0.576 1.00 0.00 H new ATOM 0 HD1 TRP A 12 7.594 4.674 -1.479 1.00 0.00 H new ATOM 0 HE1 TRP A 12 8.714 6.745 -2.548 1.00 0.00 H new ATOM 0 HE3 TRP A 12 3.791 8.018 -0.796 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 8.025 9.432 -3.018 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 4.095 10.330 -1.585 1.00 0.00 H new ATOM 0 HH2 TRP A 12 6.185 11.026 -2.684 1.00 0.00 H new ATOM 144 N GLN A 13 3.323 5.579 2.436 1.00 0.00 N ATOM 145 CA GLN A 13 2.084 5.380 3.178 1.00 0.00 C ATOM 146 C GLN A 13 0.893 5.944 2.410 1.00 0.00 C ATOM 147 O GLN A 13 0.986 7.007 1.795 1.00 0.00 O ATOM 148 CB GLN A 13 2.176 6.040 4.555 1.00 0.00 C ATOM 149 CG GLN A 13 3.367 5.570 5.375 1.00 0.00 C ATOM 150 CD GLN A 13 3.108 5.634 6.868 1.00 0.00 C ATOM 151 OE1 GLN A 13 3.672 6.473 7.572 1.00 0.00 O ATOM 152 NE2 GLN A 13 2.252 4.746 7.360 1.00 0.00 N ATOM 0 H GLN A 13 3.690 6.530 2.475 1.00 0.00 H new ATOM 0 HA GLN A 13 1.936 4.308 3.306 1.00 0.00 H new ATOM 0 HB2 GLN A 13 2.237 7.121 4.428 1.00 0.00 H new ATOM 0 HB3 GLN A 13 1.260 5.835 5.109 1.00 0.00 H new ATOM 0 HG2 GLN A 13 3.614 4.546 5.096 1.00 0.00 H new ATOM 0 HG3 GLN A 13 4.235 6.184 5.134 1.00 0.00 H new ATOM 0 HE21 GLN A 13 1.807 4.069 6.740 1.00 0.00 H new ATOM 0 HE22 GLN A 13 2.039 4.741 8.358 1.00 0.00 H new ATOM 161 N SER A 14 -0.225 5.226 2.449 1.00 0.00 N ATOM 162 CA SER A 14 -1.433 5.653 1.752 1.00 0.00 C ATOM 163 C SER A 14 -2.400 6.337 2.714 1.00 0.00 C ATOM 164 O SER A 14 -2.693 5.818 3.791 1.00 0.00 O ATOM 165 CB SER A 14 -2.115 4.455 1.090 1.00 0.00 C ATOM 166 OG SER A 14 -2.502 3.491 2.054 1.00 0.00 O ATOM 0 H SER A 14 -0.319 4.346 2.956 1.00 0.00 H new ATOM 0 HA SER A 14 -1.146 6.369 0.982 1.00 0.00 H new ATOM 0 HB2 SER A 14 -2.991 4.792 0.536 1.00 0.00 H new ATOM 0 HB3 SER A 14 -1.437 4.000 0.368 1.00 0.00 H new ATOM 0 HG SER A 14 -2.937 2.736 1.605 1.00 0.00 H new ATOM 172 N TYR A 15 -2.893 7.504 2.315 1.00 0.00 N ATOM 173 CA TYR A 15 -3.826 8.262 3.141 1.00 0.00 C ATOM 174 C TYR A 15 -5.053 8.678 2.335 1.00 0.00 C ATOM 175 O TYR A 15 -5.109 8.480 1.121 1.00 0.00 O ATOM 176 CB TYR A 15 -3.138 9.499 3.720 1.00 0.00 C ATOM 177 CG TYR A 15 -1.922 9.179 4.559 1.00 0.00 C ATOM 178 CD1 TYR A 15 -2.023 8.373 5.686 1.00 0.00 C ATOM 179 CD2 TYR A 15 -0.670 9.682 4.223 1.00 0.00 C ATOM 180 CE1 TYR A 15 -0.914 8.079 6.456 1.00 0.00 C ATOM 181 CE2 TYR A 15 0.444 9.392 4.986 1.00 0.00 C ATOM 182 CZ TYR A 15 0.317 8.590 6.101 1.00 0.00 C ATOM 183 OH TYR A 15 1.425 8.298 6.864 1.00 0.00 O ATOM 0 H TYR A 15 -2.662 7.946 1.425 1.00 0.00 H new ATOM 0 HA TYR A 15 -4.152 7.620 3.959 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -2.842 10.156 2.902 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -3.854 10.051 4.329 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -2.985 7.969 5.965 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -0.567 10.310 3.351 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -1.010 7.453 7.331 1.00 0.00 H new ATOM 0 HE2 TYR A 15 1.409 9.791 4.711 1.00 0.00 H new ATOM 0 HH TYR A 15 2.213 8.734 6.477 1.00 0.00 H new ATOM 193 N LEU A 16 -6.033 9.257 3.020 1.00 0.00 N ATOM 194 CA LEU A 16 -7.260 9.703 2.369 1.00 0.00 C ATOM 195 C LEU A 16 -7.513 11.183 2.641 1.00 0.00 C ATOM 196 O LEU A 16 -7.268 11.673 3.743 1.00 0.00 O ATOM 197 CB LEU A 16 -8.450 8.873 2.856 1.00 0.00 C ATOM 198 CG LEU A 16 -8.467 7.407 2.421 1.00 0.00 C ATOM 199 CD1 LEU A 16 -9.688 6.697 2.987 1.00 0.00 C ATOM 200 CD2 LEU A 16 -8.442 7.300 0.903 1.00 0.00 C ATOM 0 H LEU A 16 -6.002 9.429 4.025 1.00 0.00 H new ATOM 0 HA LEU A 16 -7.143 9.564 1.294 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -8.471 8.909 3.945 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -9.366 9.347 2.504 1.00 0.00 H new ATOM 0 HG LEU A 16 -7.574 6.921 2.814 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -9.684 5.655 2.667 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -9.663 6.743 4.076 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -10.593 7.184 2.624 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -8.455 6.250 0.612 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -9.316 7.802 0.488 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -7.537 7.772 0.520 1.00 0.00 H new ATOM 212 N SER A 17 -8.008 11.888 1.629 1.00 0.00 N ATOM 213 CA SER A 17 -8.293 13.313 1.758 1.00 0.00 C ATOM 214 C SER A 17 -9.431 13.552 2.746 1.00 0.00 C ATOM 215 O SER A 17 -10.246 12.670 3.018 1.00 0.00 O ATOM 216 CB SER A 17 -8.653 13.908 0.395 1.00 0.00 C ATOM 217 OG SER A 17 -10.050 13.844 0.164 1.00 0.00 O ATOM 0 H SER A 17 -8.220 11.497 0.711 1.00 0.00 H new ATOM 0 HA SER A 17 -7.397 13.805 2.136 1.00 0.00 H new ATOM 0 HB2 SER A 17 -8.320 14.945 0.348 1.00 0.00 H new ATOM 0 HB3 SER A 17 -8.126 13.368 -0.392 1.00 0.00 H new ATOM 0 HG SER A 17 -10.255 14.232 -0.712 1.00 0.00 H new ATOM 223 N PRO A 18 -9.488 14.773 3.297 1.00 0.00 N ATOM 224 CA PRO A 18 -10.521 15.158 4.264 1.00 0.00 C ATOM 225 C PRO A 18 -11.899 15.276 3.623 1.00 0.00 C ATOM 226 O PRO A 18 -12.860 15.694 4.268 1.00 0.00 O ATOM 227 CB PRO A 18 -10.046 16.524 4.765 1.00 0.00 C ATOM 228 CG PRO A 18 -9.208 17.064 3.658 1.00 0.00 C ATOM 229 CD PRO A 18 -8.549 15.873 3.019 1.00 0.00 C ATOM 0 HA PRO A 18 -10.637 14.416 5.054 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -10.888 17.181 4.980 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -9.471 16.430 5.686 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -9.818 17.607 2.936 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -8.464 17.765 4.038 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -8.407 16.019 1.948 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -7.566 15.680 3.448 1.00 0.00 H new ATOM 237 N GLN A 19 -11.989 14.904 2.350 1.00 0.00 N ATOM 238 CA GLN A 19 -13.251 14.969 1.622 1.00 0.00 C ATOM 239 C GLN A 19 -13.692 13.579 1.173 1.00 0.00 C ATOM 240 O GLN A 19 -14.871 13.346 0.911 1.00 0.00 O ATOM 241 CB GLN A 19 -13.118 15.891 0.410 1.00 0.00 C ATOM 242 CG GLN A 19 -14.443 16.196 -0.271 1.00 0.00 C ATOM 243 CD GLN A 19 -14.446 17.544 -0.965 1.00 0.00 C ATOM 244 OE1 GLN A 19 -13.391 18.098 -1.274 1.00 0.00 O ATOM 245 NE2 GLN A 19 -15.635 18.080 -1.213 1.00 0.00 N ATOM 0 H GLN A 19 -11.203 14.555 1.802 1.00 0.00 H new ATOM 0 HA GLN A 19 -14.009 15.372 2.294 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -12.657 16.827 0.725 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -12.444 15.432 -0.313 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -14.660 15.416 -1.000 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -15.242 16.171 0.470 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -16.484 17.586 -0.939 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -15.699 18.986 -1.677 1.00 0.00 H new ATOM 254 N GLY A 20 -12.736 12.659 1.086 1.00 0.00 N ATOM 255 CA GLY A 20 -13.046 11.305 0.668 1.00 0.00 C ATOM 256 C GLY A 20 -12.044 10.763 -0.331 1.00 0.00 C ATOM 257 O GLY A 20 -11.841 9.552 -0.423 1.00 0.00 O ATOM 0 H GLY A 20 -11.753 12.828 1.298 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -13.071 10.655 1.542 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -14.042 11.283 0.227 1.00 0.00 H new ATOM 261 N ARG A 21 -11.417 11.661 -1.084 1.00 0.00 N ATOM 262 CA ARG A 21 -10.432 11.265 -2.084 1.00 0.00 C ATOM 263 C ARG A 21 -9.292 10.478 -1.444 1.00 0.00 C ATOM 264 O ARG A 21 -9.207 10.375 -0.220 1.00 0.00 O ATOM 265 CB ARG A 21 -9.876 12.498 -2.799 1.00 0.00 C ATOM 266 CG ARG A 21 -9.459 12.233 -4.236 1.00 0.00 C ATOM 267 CD ARG A 21 -10.540 11.487 -5.002 1.00 0.00 C ATOM 268 NE ARG A 21 -10.492 11.771 -6.433 1.00 0.00 N ATOM 269 CZ ARG A 21 -10.868 12.928 -6.966 1.00 0.00 C ATOM 270 NH1 ARG A 21 -11.317 13.905 -6.189 1.00 0.00 N ATOM 271 NH2 ARG A 21 -10.795 13.112 -8.278 1.00 0.00 N ATOM 0 H ARG A 21 -11.573 12.667 -1.021 1.00 0.00 H new ATOM 0 HA ARG A 21 -10.929 10.624 -2.812 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -10.630 13.285 -2.788 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -9.016 12.873 -2.243 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -9.246 13.179 -4.734 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -8.537 11.652 -4.247 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -10.424 10.415 -4.841 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -11.519 11.764 -4.610 1.00 0.00 H new ATOM 0 HE ARG A 21 -10.151 11.041 -7.058 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -11.374 13.769 -5.180 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -11.605 14.793 -6.601 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -10.450 12.364 -8.879 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -11.084 14.001 -8.685 1.00 0.00 H new ATOM 285 N ARG A 22 -8.419 9.926 -2.280 1.00 0.00 N ATOM 286 CA ARG A 22 -7.286 9.147 -1.796 1.00 0.00 C ATOM 287 C ARG A 22 -5.983 9.635 -2.422 1.00 0.00 C ATOM 288 O ARG A 22 -5.904 9.842 -3.633 1.00 0.00 O ATOM 289 CB ARG A 22 -7.489 7.663 -2.107 1.00 0.00 C ATOM 290 CG ARG A 22 -6.253 6.814 -1.860 1.00 0.00 C ATOM 291 CD ARG A 22 -6.564 5.330 -1.978 1.00 0.00 C ATOM 292 NE ARG A 22 -7.025 4.971 -3.316 1.00 0.00 N ATOM 293 CZ ARG A 22 -7.195 3.718 -3.724 1.00 0.00 C ATOM 294 NH1 ARG A 22 -6.945 2.710 -2.900 1.00 0.00 N ATOM 295 NH2 ARG A 22 -7.618 3.472 -4.957 1.00 0.00 N ATOM 0 H ARG A 22 -8.475 10.004 -3.296 1.00 0.00 H new ATOM 0 HA ARG A 22 -7.222 9.279 -0.716 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -8.309 7.282 -1.498 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -7.790 7.557 -3.149 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -5.477 7.082 -2.577 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -5.857 7.026 -0.867 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -5.672 4.753 -1.735 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -7.327 5.061 -1.248 1.00 0.00 H new ATOM 0 HE ARG A 22 -7.228 5.724 -3.974 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -6.621 2.896 -1.951 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -7.076 1.749 -3.215 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -7.813 4.245 -5.593 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -7.748 2.510 -5.269 1.00 0.00 H new ATOM 309 N TYR A 23 -4.965 9.818 -1.589 1.00 0.00 N ATOM 310 CA TYR A 23 -3.667 10.285 -2.060 1.00 0.00 C ATOM 311 C TYR A 23 -2.537 9.685 -1.229 1.00 0.00 C ATOM 312 O TYR A 23 -2.760 9.186 -0.126 1.00 0.00 O ATOM 313 CB TYR A 23 -3.600 11.813 -2.005 1.00 0.00 C ATOM 314 CG TYR A 23 -3.461 12.362 -0.603 1.00 0.00 C ATOM 315 CD1 TYR A 23 -4.386 12.044 0.383 1.00 0.00 C ATOM 316 CD2 TYR A 23 -2.406 13.201 -0.266 1.00 0.00 C ATOM 317 CE1 TYR A 23 -4.264 12.544 1.665 1.00 0.00 C ATOM 318 CE2 TYR A 23 -2.276 13.705 1.013 1.00 0.00 C ATOM 319 CZ TYR A 23 -3.207 13.374 1.975 1.00 0.00 C ATOM 320 OH TYR A 23 -3.081 13.875 3.251 1.00 0.00 O ATOM 0 H TYR A 23 -5.014 9.650 -0.584 1.00 0.00 H new ATOM 0 HA TYR A 23 -3.546 9.959 -3.093 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -2.756 12.153 -2.605 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -4.501 12.225 -2.460 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -5.215 11.395 0.143 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.675 13.463 -1.017 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -4.992 12.286 2.420 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -1.449 14.355 1.259 1.00 0.00 H new ATOM 0 HH TYR A 23 -2.283 14.441 3.303 1.00 0.00 H new ATOM 330 N TYR A 24 -1.323 9.739 -1.765 1.00 0.00 N ATOM 331 CA TYR A 24 -0.158 9.200 -1.075 1.00 0.00 C ATOM 332 C TYR A 24 0.748 10.322 -0.578 1.00 0.00 C ATOM 333 O TYR A 24 0.774 11.414 -1.147 1.00 0.00 O ATOM 334 CB TYR A 24 0.626 8.271 -2.003 1.00 0.00 C ATOM 335 CG TYR A 24 -0.229 7.214 -2.665 1.00 0.00 C ATOM 336 CD1 TYR A 24 -1.334 6.678 -2.013 1.00 0.00 C ATOM 337 CD2 TYR A 24 0.068 6.749 -3.940 1.00 0.00 C ATOM 338 CE1 TYR A 24 -2.118 5.712 -2.613 1.00 0.00 C ATOM 339 CE2 TYR A 24 -0.712 5.785 -4.548 1.00 0.00 C ATOM 340 CZ TYR A 24 -1.803 5.269 -3.881 1.00 0.00 C ATOM 341 OH TYR A 24 -2.581 4.306 -4.483 1.00 0.00 O ATOM 0 H TYR A 24 -1.120 10.151 -2.676 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.509 8.631 -0.214 1.00 0.00 H new ATOM 0 HB2 TYR A 24 1.113 8.868 -2.774 1.00 0.00 H new ATOM 0 HB3 TYR A 24 1.416 7.783 -1.432 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -1.584 7.023 -1.020 1.00 0.00 H new ATOM 0 HD2 TYR A 24 0.923 7.148 -4.465 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -2.973 5.306 -2.093 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -0.469 5.437 -5.541 1.00 0.00 H new ATOM 0 HH TYR A 24 -2.224 4.107 -5.374 1.00 0.00 H new ATOM 351 N VAL A 25 1.492 10.045 0.489 1.00 0.00 N ATOM 352 CA VAL A 25 2.401 11.029 1.064 1.00 0.00 C ATOM 353 C VAL A 25 3.607 10.354 1.706 1.00 0.00 C ATOM 354 O VAL A 25 3.462 9.423 2.498 1.00 0.00 O ATOM 355 CB VAL A 25 1.692 11.900 2.118 1.00 0.00 C ATOM 356 CG1 VAL A 25 2.674 12.871 2.756 1.00 0.00 C ATOM 357 CG2 VAL A 25 0.522 12.645 1.494 1.00 0.00 C ATOM 0 H VAL A 25 1.483 9.147 0.972 1.00 0.00 H new ATOM 0 HA VAL A 25 2.738 11.665 0.245 1.00 0.00 H new ATOM 0 HB VAL A 25 1.302 11.248 2.900 1.00 0.00 H new ATOM 0 HG11 VAL A 25 2.155 13.478 3.498 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.475 12.313 3.240 1.00 0.00 H new ATOM 0 HG13 VAL A 25 3.096 13.519 1.988 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.033 13.255 2.253 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.886 13.287 0.691 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.192 11.928 1.090 1.00 0.00 H new ATOM 367 N ASN A 26 4.799 10.829 1.360 1.00 0.00 N ATOM 368 CA ASN A 26 6.032 10.270 1.903 1.00 0.00 C ATOM 369 C ASN A 26 6.327 10.845 3.285 1.00 0.00 C ATOM 370 O ASN A 26 6.061 12.017 3.553 1.00 0.00 O ATOM 371 CB ASN A 26 7.204 10.554 0.960 1.00 0.00 C ATOM 372 CG ASN A 26 8.374 9.619 1.196 1.00 0.00 C ATOM 373 OD1 ASN A 26 9.454 10.049 1.602 1.00 0.00 O ATOM 374 ND2 ASN A 26 8.165 8.333 0.940 1.00 0.00 N ATOM 0 H ASN A 26 4.937 11.600 0.706 1.00 0.00 H new ATOM 0 HA ASN A 26 5.902 9.192 1.997 1.00 0.00 H new ATOM 0 HB2 ASN A 26 6.868 10.458 -0.072 1.00 0.00 H new ATOM 0 HB3 ASN A 26 7.533 11.585 1.094 1.00 0.00 H new ATOM 0 HD21 ASN A 26 8.916 7.657 1.078 1.00 0.00 H new ATOM 0 HD22 ASN A 26 7.253 8.021 0.605 1.00 0.00 H new ATOM 381 N THR A 27 6.878 10.011 4.161 1.00 0.00 N ATOM 382 CA THR A 27 7.209 10.434 5.516 1.00 0.00 C ATOM 383 C THR A 27 8.667 10.868 5.616 1.00 0.00 C ATOM 384 O THR A 27 8.998 11.808 6.339 1.00 0.00 O ATOM 385 CB THR A 27 6.949 9.309 6.536 1.00 0.00 C ATOM 386 OG1 THR A 27 7.689 8.138 6.173 1.00 0.00 O ATOM 387 CG2 THR A 27 5.466 8.976 6.607 1.00 0.00 C ATOM 0 H THR A 27 7.105 9.038 3.956 1.00 0.00 H new ATOM 0 HA THR A 27 6.564 11.281 5.749 1.00 0.00 H new ATOM 0 HB THR A 27 7.275 9.655 7.517 1.00 0.00 H new ATOM 0 HG1 THR A 27 7.520 7.428 6.827 1.00 0.00 H new ATOM 0 HG21 THR A 27 5.306 8.179 7.333 1.00 0.00 H new ATOM 0 HG22 THR A 27 4.908 9.862 6.911 1.00 0.00 H new ATOM 0 HG23 THR A 27 5.119 8.648 5.627 1.00 0.00 H new ATOM 395 N THR A 28 9.537 10.177 4.886 1.00 0.00 N ATOM 396 CA THR A 28 10.960 10.491 4.893 1.00 0.00 C ATOM 397 C THR A 28 11.233 11.820 4.197 1.00 0.00 C ATOM 398 O THR A 28 11.631 12.796 4.834 1.00 0.00 O ATOM 399 CB THR A 28 11.782 9.385 4.205 1.00 0.00 C ATOM 400 OG1 THR A 28 11.618 8.146 4.903 1.00 0.00 O ATOM 401 CG2 THR A 28 13.257 9.756 4.160 1.00 0.00 C ATOM 0 H THR A 28 9.281 9.396 4.282 1.00 0.00 H new ATOM 0 HA THR A 28 11.263 10.562 5.937 1.00 0.00 H new ATOM 0 HB THR A 28 11.419 9.276 3.183 1.00 0.00 H new ATOM 0 HG1 THR A 28 12.143 7.448 4.458 1.00 0.00 H new ATOM 0 HG21 THR A 28 13.818 8.960 3.670 1.00 0.00 H new ATOM 0 HG22 THR A 28 13.382 10.684 3.602 1.00 0.00 H new ATOM 0 HG23 THR A 28 13.630 9.890 5.176 1.00 0.00 H new ATOM 409 N THR A 29 11.017 11.852 2.886 1.00 0.00 N ATOM 410 CA THR A 29 11.241 13.061 2.104 1.00 0.00 C ATOM 411 C THR A 29 10.176 14.111 2.399 1.00 0.00 C ATOM 412 O THR A 29 10.442 15.311 2.340 1.00 0.00 O ATOM 413 CB THR A 29 11.244 12.760 0.593 1.00 0.00 C ATOM 414 OG1 THR A 29 9.900 12.685 0.106 1.00 0.00 O ATOM 415 CG2 THR A 29 11.967 11.454 0.303 1.00 0.00 C ATOM 0 H THR A 29 10.687 11.054 2.343 1.00 0.00 H new ATOM 0 HA THR A 29 12.219 13.448 2.392 1.00 0.00 H new ATOM 0 HB THR A 29 11.770 13.569 0.085 1.00 0.00 H new ATOM 0 HG1 THR A 29 9.515 11.815 0.342 1.00 0.00 H new ATOM 0 HG21 THR A 29 11.956 11.263 -0.770 1.00 0.00 H new ATOM 0 HG22 THR A 29 12.998 11.525 0.649 1.00 0.00 H new ATOM 0 HG23 THR A 29 11.465 10.637 0.822 1.00 0.00 H new ATOM 423 N ASN A 30 8.970 13.652 2.718 1.00 0.00 N ATOM 424 CA ASN A 30 7.865 14.553 3.023 1.00 0.00 C ATOM 425 C ASN A 30 7.320 15.195 1.750 1.00 0.00 C ATOM 426 O ASN A 30 7.065 16.398 1.711 1.00 0.00 O ATOM 427 CB ASN A 30 8.320 15.638 4.001 1.00 0.00 C ATOM 428 CG ASN A 30 7.161 16.249 4.765 1.00 0.00 C ATOM 429 OD1 ASN A 30 6.480 17.147 4.269 1.00 0.00 O ATOM 430 ND2 ASN A 30 6.933 15.765 5.981 1.00 0.00 N ATOM 0 H ASN A 30 8.733 12.661 2.772 1.00 0.00 H new ATOM 0 HA ASN A 30 7.068 13.969 3.484 1.00 0.00 H new ATOM 0 HB2 ASN A 30 9.033 15.212 4.707 1.00 0.00 H new ATOM 0 HB3 ASN A 30 8.844 16.421 3.453 1.00 0.00 H new ATOM 0 HD21 ASN A 30 6.168 16.138 6.543 1.00 0.00 H new ATOM 0 HD22 ASN A 30 7.523 15.020 6.352 1.00 0.00 H new ATOM 437 N GLU A 31 7.144 14.383 0.713 1.00 0.00 N ATOM 438 CA GLU A 31 6.629 14.873 -0.561 1.00 0.00 C ATOM 439 C GLU A 31 5.181 14.438 -0.766 1.00 0.00 C ATOM 440 O GLU A 31 4.828 13.281 -0.533 1.00 0.00 O ATOM 441 CB GLU A 31 7.494 14.363 -1.715 1.00 0.00 C ATOM 442 CG GLU A 31 8.640 15.295 -2.075 1.00 0.00 C ATOM 443 CD GLU A 31 9.428 14.813 -3.278 1.00 0.00 C ATOM 444 OE1 GLU A 31 10.208 13.850 -3.130 1.00 0.00 O ATOM 445 OE2 GLU A 31 9.263 15.400 -4.368 1.00 0.00 O ATOM 0 H GLU A 31 7.350 13.384 0.729 1.00 0.00 H new ATOM 0 HA GLU A 31 6.664 15.962 -0.543 1.00 0.00 H new ATOM 0 HB2 GLU A 31 7.900 13.387 -1.450 1.00 0.00 H new ATOM 0 HB3 GLU A 31 6.865 14.218 -2.593 1.00 0.00 H new ATOM 0 HG2 GLU A 31 8.244 16.290 -2.280 1.00 0.00 H new ATOM 0 HG3 GLU A 31 9.310 15.388 -1.220 1.00 0.00 H new ATOM 452 N THR A 32 4.344 15.375 -1.202 1.00 0.00 N ATOM 453 CA THR A 32 2.934 15.091 -1.437 1.00 0.00 C ATOM 454 C THR A 32 2.691 14.672 -2.882 1.00 0.00 C ATOM 455 O THR A 32 3.202 15.293 -3.814 1.00 0.00 O ATOM 456 CB THR A 32 2.053 16.312 -1.113 1.00 0.00 C ATOM 457 OG1 THR A 32 2.509 16.939 0.091 1.00 0.00 O ATOM 458 CG2 THR A 32 0.597 15.903 -0.958 1.00 0.00 C ATOM 0 H THR A 32 4.619 16.337 -1.399 1.00 0.00 H new ATOM 0 HA THR A 32 2.662 14.270 -0.773 1.00 0.00 H new ATOM 0 HB THR A 32 2.129 17.017 -1.941 1.00 0.00 H new ATOM 0 HG1 THR A 32 1.945 17.715 0.289 1.00 0.00 H new ATOM 0 HG21 THR A 32 -0.006 16.782 -0.729 1.00 0.00 H new ATOM 0 HG22 THR A 32 0.245 15.453 -1.886 1.00 0.00 H new ATOM 0 HG23 THR A 32 0.506 15.180 -0.147 1.00 0.00 H new ATOM 466 N THR A 33 1.906 13.614 -3.063 1.00 0.00 N ATOM 467 CA THR A 33 1.595 13.111 -4.395 1.00 0.00 C ATOM 468 C THR A 33 0.132 12.697 -4.499 1.00 0.00 C ATOM 469 O THR A 33 -0.606 12.739 -3.514 1.00 0.00 O ATOM 470 CB THR A 33 2.485 11.909 -4.764 1.00 0.00 C ATOM 471 OG1 THR A 33 2.658 11.845 -6.184 1.00 0.00 O ATOM 472 CG2 THR A 33 1.873 10.609 -4.264 1.00 0.00 C ATOM 0 H THR A 33 1.474 13.089 -2.303 1.00 0.00 H new ATOM 0 HA THR A 33 1.789 13.925 -5.093 1.00 0.00 H new ATOM 0 HB THR A 33 3.455 12.043 -4.286 1.00 0.00 H new ATOM 0 HG1 THR A 33 3.203 11.063 -6.412 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.519 9.774 -4.536 1.00 0.00 H new ATOM 0 HG22 THR A 33 1.769 10.649 -3.180 1.00 0.00 H new ATOM 0 HG23 THR A 33 0.891 10.471 -4.717 1.00 0.00 H new ATOM 480 N TRP A 34 -0.281 12.295 -5.695 1.00 0.00 N ATOM 481 CA TRP A 34 -1.657 11.872 -5.927 1.00 0.00 C ATOM 482 C TRP A 34 -1.711 10.414 -6.369 1.00 0.00 C ATOM 483 O TRP A 34 -1.379 10.089 -7.508 1.00 0.00 O ATOM 484 CB TRP A 34 -2.316 12.762 -6.982 1.00 0.00 C ATOM 485 CG TRP A 34 -2.649 14.133 -6.478 1.00 0.00 C ATOM 486 CD1 TRP A 34 -2.017 15.301 -6.799 1.00 0.00 C ATOM 487 CD2 TRP A 34 -3.693 14.479 -5.561 1.00 0.00 C ATOM 488 NE1 TRP A 34 -2.606 16.352 -6.138 1.00 0.00 N ATOM 489 CE2 TRP A 34 -3.637 15.874 -5.372 1.00 0.00 C ATOM 490 CE3 TRP A 34 -4.671 13.747 -4.883 1.00 0.00 C ATOM 491 CZ2 TRP A 34 -4.520 16.547 -4.533 1.00 0.00 C ATOM 492 CZ3 TRP A 34 -5.547 14.417 -4.050 1.00 0.00 C ATOM 493 CH2 TRP A 34 -5.468 15.805 -3.882 1.00 0.00 C ATOM 0 H TRP A 34 0.318 12.253 -6.520 1.00 0.00 H new ATOM 0 HA TRP A 34 -2.203 11.969 -4.989 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -1.650 12.850 -7.840 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -3.228 12.281 -7.335 1.00 0.00 H new ATOM 0 HD1 TRP A 34 -1.178 15.386 -7.473 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -2.322 17.329 -6.206 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -4.741 12.677 -5.008 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -4.459 17.617 -4.400 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -6.305 13.861 -3.520 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -6.169 16.300 -3.226 1.00 0.00 H new ATOM 504 N GLU A 35 -2.132 9.539 -5.460 1.00 0.00 N ATOM 505 CA GLU A 35 -2.228 8.115 -5.758 1.00 0.00 C ATOM 506 C GLU A 35 -1.062 7.662 -6.632 1.00 0.00 C ATOM 507 O GLU A 35 -1.242 6.891 -7.574 1.00 0.00 O ATOM 508 CB GLU A 35 -3.554 7.806 -6.456 1.00 0.00 C ATOM 509 CG GLU A 35 -4.679 7.455 -5.498 1.00 0.00 C ATOM 510 CD GLU A 35 -5.725 6.557 -6.130 1.00 0.00 C ATOM 511 OE1 GLU A 35 -5.535 5.323 -6.113 1.00 0.00 O ATOM 512 OE2 GLU A 35 -6.733 7.088 -6.642 1.00 0.00 O ATOM 0 H GLU A 35 -2.412 9.792 -4.512 1.00 0.00 H new ATOM 0 HA GLU A 35 -2.186 7.569 -4.816 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -3.851 8.669 -7.051 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -3.406 6.977 -7.148 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -4.263 6.960 -4.621 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -5.155 8.372 -5.151 1.00 0.00 H new ATOM 519 N ARG A 36 0.133 8.148 -6.312 1.00 0.00 N ATOM 520 CA ARG A 36 1.328 7.795 -7.069 1.00 0.00 C ATOM 521 C ARG A 36 2.587 8.268 -6.348 1.00 0.00 C ATOM 522 O ARG A 36 2.916 9.454 -6.335 1.00 0.00 O ATOM 523 CB ARG A 36 1.270 8.407 -8.470 1.00 0.00 C ATOM 524 CG ARG A 36 0.383 7.637 -9.434 1.00 0.00 C ATOM 525 CD ARG A 36 0.926 7.689 -10.854 1.00 0.00 C ATOM 526 NE ARG A 36 -0.140 7.622 -11.850 1.00 0.00 N ATOM 527 CZ ARG A 36 -0.823 8.681 -12.269 1.00 0.00 C ATOM 528 NH1 ARG A 36 -0.553 9.883 -11.780 1.00 0.00 N ATOM 529 NH2 ARG A 36 -1.778 8.539 -13.179 1.00 0.00 N ATOM 0 H ARG A 36 0.299 8.787 -5.534 1.00 0.00 H new ATOM 0 HA ARG A 36 1.365 6.709 -7.156 1.00 0.00 H new ATOM 0 HB2 ARG A 36 0.907 9.432 -8.395 1.00 0.00 H new ATOM 0 HB3 ARG A 36 2.280 8.456 -8.878 1.00 0.00 H new ATOM 0 HG2 ARG A 36 0.307 6.599 -9.110 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -0.625 8.052 -9.413 1.00 0.00 H new ATOM 0 HD2 ARG A 36 1.493 8.609 -10.992 1.00 0.00 H new ATOM 0 HD3 ARG A 36 1.619 6.861 -11.008 1.00 0.00 H new ATOM 0 HE ARG A 36 -0.373 6.711 -12.246 1.00 0.00 H new ATOM 0 HH11 ARG A 36 0.181 9.996 -11.080 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -1.079 10.695 -12.103 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -1.988 7.616 -13.558 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -2.302 9.353 -13.500 1.00 0.00 H new ATOM 543 N PRO A 37 3.309 7.319 -5.733 1.00 0.00 N ATOM 544 CA PRO A 37 4.543 7.614 -4.999 1.00 0.00 C ATOM 545 C PRO A 37 5.685 8.021 -5.924 1.00 0.00 C ATOM 546 O PRO A 37 5.477 8.260 -7.113 1.00 0.00 O ATOM 547 CB PRO A 37 4.865 6.291 -4.301 1.00 0.00 C ATOM 548 CG PRO A 37 4.217 5.249 -5.146 1.00 0.00 C ATOM 549 CD PRO A 37 2.976 5.885 -5.708 1.00 0.00 C ATOM 0 HA PRO A 37 4.420 8.454 -4.315 1.00 0.00 H new ATOM 0 HB2 PRO A 37 5.941 6.132 -4.232 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.474 6.275 -3.284 1.00 0.00 H new ATOM 0 HG2 PRO A 37 4.884 4.923 -5.944 1.00 0.00 H new ATOM 0 HG3 PRO A 37 3.970 4.366 -4.556 1.00 0.00 H new ATOM 0 HD2 PRO A 37 2.747 5.508 -6.705 1.00 0.00 H new ATOM 0 HD3 PRO A 37 2.105 5.686 -5.084 1.00 0.00 H new